Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-11060.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 11061. 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-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ------------------- UDPglucuronate_3467 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P -0.7456 -2.7717 1.6824 P 0.4396 -0.712 2.8459 O -0.6381 -1.6613 2.6063 O -0.5689 -2.3321 0.3007 O -0.1679 0.4572 3.474 O 0.202 -3.7952 2.057 O 1.1156 -0.2991 1.6352 O 0.063 2.7378 1.8401 O 0.5775 -1.8129 -5.4331 O -0.9305 -3.5314 -3.9635 O -3.4572 1.9176 1.1401 O -1.7985 4.7201 2.821 O -4.0874 1.435 5.3835 O 1.0418 -1.3618 -1.9383 O -1.5811 2.0582 4.1838 O -2.0739 -3.3042 1.8475 O 1.4097 -1.2619 3.756 O -4.9307 1.9775 3.5761 O 3.8872 -2.1093 -2.7748 O 6.1295 1.5384 -3.2041 N 2.6452 -0.2545 -3.2412 N 4.9513 -0.2894 -3.0679 C -0.3271 -3.0791 -0.7827 C -1.267 1.1417 3.1135 C 1.3731 -0.9014 -3.2585 C -0.0933 -2.2296 -2.0544 C -1.1104 1.9265 1.7793 C 1.1465 -2.1423 -4.1671 C 0.2478 -3.064 -3.3102 C -2.3743 2.7779 1.4962 C -2.7529 3.6622 2.7174 C -2.7861 2.8514 4.0537 C -3.9786 2.0625 4.3365 C 3.7966 -0.9168 -3.0324 C 5.0282 1.0094 -3.2142 C 2.7216 1.0801 -3.3847 C 3.8932 1.7488 -3.3684 H 0.2747 -4.0434 2.8974 H 1.6559 0.395 1.6369 H 0.1363 3.16 0.9588 H 1.277 -1.3148 -5.9057 H -1.3967 -4.0711 -3.2899 H -3.1201 1.3516 0.4134 H -2.0976 5.2734 3.5726 H -3.4491 1.4487 5.9892 H 5.7433 -0.7807 -2.9801 H -1.1728 -3.7488 -0.9686 H 0.5681 -3.6875 -0.621 H -2.107 0.4413 3.0302 H 0.5741 -0.197 -3.5355 H -0.9916 -1.6238 -2.2306 H -0.9674 1.2292 0.9498 H 2.0728 -2.6703 -4.4023 H 0.826 -3.9503 -3.0288 H -2.1956 3.4081 0.6209 H -3.7141 4.1497 2.5338 H -2.7473 3.5799 4.8683 H 1.9055 1.6394 -3.4977 H 3.9253 2.739 -3.4614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4485 estimate D2E/DX2 ! ! R2 R(1,4) 1.4607 estimate D2E/DX2 ! ! R3 R(1,6) 1.4442 estimate D2E/DX2 ! ! R4 R(1,16) 1.4406 estimate D2E/DX2 ! ! R5 R(2,3) 1.456 estimate D2E/DX2 ! ! R6 R(2,5) 1.4597 estimate D2E/DX2 ! ! R7 R(2,7) 1.4468 estimate D2E/DX2 ! ! R8 R(2,17) 1.4394 estimate D2E/DX2 ! ! R9 R(4,23) 1.338 estimate D2E/DX2 ! ! R10 R(5,24) 1.3441 estimate D2E/DX2 ! ! R11 R(6,38) 0.8793 estimate D2E/DX2 ! ! R12 R(7,39) 0.8796 estimate D2E/DX2 ! ! R13 R(8,27) 1.4279 estimate D2E/DX2 ! ! R14 R(8,40) 0.98 estimate D2E/DX2 ! ! R15 R(9,28) 1.4265 estimate D2E/DX2 ! ! R16 R(9,41) 0.9802 estimate D2E/DX2 ! ! R17 R(10,29) 1.4261 estimate D2E/DX2 ! ! R18 R(10,42) 0.981 estimate D2E/DX2 ! ! R19 R(11,30) 1.4281 estimate D2E/DX2 ! ! R20 R(11,43) 0.9809 estimate D2E/DX2 ! ! R21 R(12,31) 1.4286 estimate D2E/DX2 ! ! R22 R(12,44) 0.9801 estimate D2E/DX2 ! ! R23 R(13,33) 1.2255 estimate D2E/DX2 ! ! R24 R(13,45) 0.88 estimate D2E/DX2 ! ! R25 R(14,25) 1.4369 estimate D2E/DX2 ! ! R26 R(14,26) 1.4335 estimate D2E/DX2 ! ! R27 R(15,24) 1.4437 estimate D2E/DX2 ! ! R28 R(15,32) 1.4485 estimate D2E/DX2 ! ! R29 R(18,33) 1.2214 estimate D2E/DX2 ! ! R30 R(19,34) 1.2234 estimate D2E/DX2 ! ! R31 R(20,35) 1.2218 estimate D2E/DX2 ! ! R32 R(21,25) 1.4272 estimate D2E/DX2 ! ! R33 R(21,34) 1.3446 estimate D2E/DX2 ! ! R34 R(21,36) 1.3445 estimate D2E/DX2 ! ! R35 R(22,34) 1.3146 estimate D2E/DX2 ! ! R36 R(22,35) 1.3093 estimate D2E/DX2 ! ! R37 R(22,46) 0.9361 estimate D2E/DX2 ! ! R38 R(23,26) 1.5471 estimate D2E/DX2 ! ! R39 R(23,47) 1.0947 estimate D2E/DX2 ! ! R40 R(23,48) 1.0944 estimate D2E/DX2 ! ! R41 R(24,27) 1.5558 estimate D2E/DX2 ! ! R42 R(24,49) 1.0969 estimate D2E/DX2 ! ! R43 R(25,28) 1.5546 estimate D2E/DX2 ! ! R44 R(25,50) 1.1006 estimate D2E/DX2 ! ! R45 R(26,29) 1.5458 estimate D2E/DX2 ! ! R46 R(26,51) 1.0977 estimate D2E/DX2 ! ! R47 R(27,30) 1.55 estimate D2E/DX2 ! ! R48 R(27,52) 1.093 estimate D2E/DX2 ! ! R49 R(28,29) 1.5464 estimate D2E/DX2 ! ! R50 R(28,53) 1.0918 estimate D2E/DX2 ! ! R51 R(29,54) 1.095 estimate D2E/DX2 ! ! R52 R(30,31) 1.5546 estimate D2E/DX2 ! ! R53 R(30,55) 1.0933 estimate D2E/DX2 ! ! R54 R(31,32) 1.5634 estimate D2E/DX2 ! ! R55 R(31,56) 1.0933 estimate D2E/DX2 ! ! R56 R(32,33) 1.4575 estimate D2E/DX2 ! ! R57 R(32,57) 1.0935 estimate D2E/DX2 ! ! R58 R(35,37) 1.3633 estimate D2E/DX2 ! ! R59 R(36,37) 1.3491 estimate D2E/DX2 ! ! R60 R(36,58) 0.9958 estimate D2E/DX2 ! ! R61 R(37,59) 0.9951 estimate D2E/DX2 ! ! A1 A(3,1,4) 111.3252 estimate D2E/DX2 ! ! A2 A(3,1,6) 109.2161 estimate D2E/DX2 ! ! A3 A(3,1,16) 106.1826 estimate D2E/DX2 ! ! A4 A(4,1,6) 112.2879 estimate D2E/DX2 ! ! A5 A(4,1,16) 109.342 estimate D2E/DX2 ! ! A6 A(6,1,16) 108.2587 estimate D2E/DX2 ! ! A7 A(3,2,5) 106.5589 estimate D2E/DX2 ! ! A8 A(3,2,7) 113.2157 estimate D2E/DX2 ! ! A9 A(3,2,17) 110.7211 estimate D2E/DX2 ! ! A10 A(5,2,7) 109.0229 estimate D2E/DX2 ! ! A11 A(5,2,17) 108.3274 estimate D2E/DX2 ! ! A12 A(7,2,17) 108.8585 estimate D2E/DX2 ! ! A13 A(1,3,2) 131.2764 estimate D2E/DX2 ! ! A14 A(1,4,23) 128.2999 estimate D2E/DX2 ! ! A15 A(2,5,24) 129.2613 estimate D2E/DX2 ! ! A16 A(1,6,38) 120.145 estimate D2E/DX2 ! ! A17 A(2,7,39) 120.7027 estimate D2E/DX2 ! ! A18 A(27,8,40) 105.5437 estimate D2E/DX2 ! ! A19 A(28,9,41) 105.1049 estimate D2E/DX2 ! ! A20 A(29,10,42) 104.9762 estimate D2E/DX2 ! ! A21 A(30,11,43) 105.7681 estimate D2E/DX2 ! ! A22 A(31,12,44) 105.6526 estimate D2E/DX2 ! ! A23 A(33,13,45) 121.0412 estimate D2E/DX2 ! ! A24 A(25,14,26) 107.5851 estimate D2E/DX2 ! ! A25 A(24,15,32) 117.5196 estimate D2E/DX2 ! ! A26 A(25,21,34) 122.8102 estimate D2E/DX2 ! ! A27 A(25,21,36) 119.9525 estimate D2E/DX2 ! ! A28 A(34,21,36) 117.1847 estimate D2E/DX2 ! ! A29 A(34,22,35) 121.873 estimate D2E/DX2 ! ! A30 A(34,22,46) 119.3481 estimate D2E/DX2 ! ! A31 A(35,22,46) 118.7774 estimate D2E/DX2 ! ! A32 A(4,23,26) 112.7265 estimate D2E/DX2 ! ! A33 A(4,23,47) 109.8437 estimate D2E/DX2 ! ! A34 A(4,23,48) 109.7892 estimate D2E/DX2 ! ! A35 A(26,23,47) 108.2453 estimate D2E/DX2 ! ! A36 A(26,23,48) 107.6433 estimate D2E/DX2 ! ! A37 A(47,23,48) 108.478 estimate D2E/DX2 ! ! A38 A(5,24,15) 107.6004 estimate D2E/DX2 ! ! A39 A(5,24,27) 113.8659 estimate D2E/DX2 ! ! A40 A(5,24,49) 108.7486 estimate D2E/DX2 ! ! A41 A(15,24,27) 109.721 estimate D2E/DX2 ! ! A42 A(15,24,49) 107.1612 estimate D2E/DX2 ! ! A43 A(27,24,49) 109.5156 estimate D2E/DX2 ! ! A44 A(14,25,21) 109.8523 estimate D2E/DX2 ! ! A45 A(14,25,28) 104.3374 estimate D2E/DX2 ! ! A46 A(14,25,50) 105.6005 estimate D2E/DX2 ! ! A47 A(21,25,28) 119.9204 estimate D2E/DX2 ! ! A48 A(21,25,50) 111.1014 estimate D2E/DX2 ! ! A49 A(28,25,50) 104.9488 estimate D2E/DX2 ! ! A50 A(14,26,23) 112.6739 estimate D2E/DX2 ! ! A51 A(14,26,29) 102.5815 estimate D2E/DX2 ! ! A52 A(14,26,51) 109.0804 estimate D2E/DX2 ! ! A53 A(23,26,29) 113.8739 estimate D2E/DX2 ! ! A54 A(23,26,51) 108.1377 estimate D2E/DX2 ! ! A55 A(29,26,51) 110.3686 estimate D2E/DX2 ! ! A56 A(8,27,24) 109.4399 estimate D2E/DX2 ! ! A57 A(8,27,30) 111.4556 estimate D2E/DX2 ! ! A58 A(8,27,52) 106.695 estimate D2E/DX2 ! ! A59 A(24,27,30) 110.5874 estimate D2E/DX2 ! ! A60 A(24,27,52) 110.0088 estimate D2E/DX2 ! ! A61 A(30,27,52) 108.5716 estimate D2E/DX2 ! ! A62 A(9,28,25) 113.111 estimate D2E/DX2 ! ! A63 A(9,28,29) 113.4269 estimate D2E/DX2 ! ! A64 A(9,28,53) 105.0037 estimate D2E/DX2 ! ! A65 A(25,28,29) 103.686 estimate D2E/DX2 ! ! A66 A(25,28,53) 112.8454 estimate D2E/DX2 ! ! A67 A(29,28,53) 108.9152 estimate D2E/DX2 ! ! A68 A(10,29,26) 111.5156 estimate D2E/DX2 ! ! A69 A(10,29,28) 114.9404 estimate D2E/DX2 ! ! A70 A(10,29,54) 106.7824 estimate D2E/DX2 ! ! A71 A(26,29,28) 104.8725 estimate D2E/DX2 ! ! A72 A(26,29,54) 110.1599 estimate D2E/DX2 ! ! A73 A(28,29,54) 108.5392 estimate D2E/DX2 ! ! A74 A(11,30,27) 109.4482 estimate D2E/DX2 ! ! A75 A(11,30,31) 110.7244 estimate D2E/DX2 ! ! A76 A(11,30,55) 105.7564 estimate D2E/DX2 ! ! A77 A(27,30,31) 111.566 estimate D2E/DX2 ! ! A78 A(27,30,55) 109.2433 estimate D2E/DX2 ! ! A79 A(31,30,55) 109.9285 estimate D2E/DX2 ! ! A80 A(12,31,30) 108.3918 estimate D2E/DX2 ! ! A81 A(12,31,32) 109.6489 estimate D2E/DX2 ! ! A82 A(12,31,56) 105.6252 estimate D2E/DX2 ! ! A83 A(30,31,32) 112.4337 estimate D2E/DX2 ! ! A84 A(30,31,56) 109.6239 estimate D2E/DX2 ! ! A85 A(32,31,56) 110.8623 estimate D2E/DX2 ! ! A86 A(15,32,31) 110.066 estimate D2E/DX2 ! ! A87 A(15,32,33) 111.519 estimate D2E/DX2 ! ! A88 A(15,32,57) 105.5683 estimate D2E/DX2 ! ! A89 A(31,32,33) 117.6405 estimate D2E/DX2 ! ! A90 A(31,32,57) 106.8863 estimate D2E/DX2 ! ! A91 A(33,32,57) 104.1864 estimate D2E/DX2 ! ! A92 A(13,33,18) 115.2796 estimate D2E/DX2 ! ! A93 A(13,33,32) 121.0345 estimate D2E/DX2 ! ! A94 A(18,33,32) 123.6849 estimate D2E/DX2 ! ! A95 A(19,34,21) 125.1872 estimate D2E/DX2 ! ! A96 A(19,34,22) 113.9441 estimate D2E/DX2 ! ! A97 A(21,34,22) 120.8556 estimate D2E/DX2 ! ! A98 A(20,35,22) 118.7848 estimate D2E/DX2 ! ! A99 A(20,35,37) 121.0991 estimate D2E/DX2 ! ! A100 A(22,35,37) 120.1155 estimate D2E/DX2 ! ! A101 A(21,36,37) 122.6895 estimate D2E/DX2 ! ! A102 A(21,36,58) 121.5392 estimate D2E/DX2 ! ! A103 A(37,36,58) 115.7659 estimate D2E/DX2 ! ! A104 A(35,37,36) 117.0987 estimate D2E/DX2 ! ! A105 A(35,37,59) 121.5605 estimate D2E/DX2 ! ! A106 A(36,37,59) 121.3403 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -58.095 estimate D2E/DX2 ! ! D2 D(6,1,3,2) 66.4624 estimate D2E/DX2 ! ! D3 D(16,1,3,2) -177.0098 estimate D2E/DX2 ! ! D4 D(3,1,4,23) 164.8541 estimate D2E/DX2 ! ! D5 D(6,1,4,23) 42.0433 estimate D2E/DX2 ! ! D6 D(16,1,4,23) -78.1378 estimate D2E/DX2 ! ! D7 D(3,1,6,38) 46.2516 estimate D2E/DX2 ! ! D8 D(4,1,6,38) 170.2438 estimate D2E/DX2 ! ! D9 D(16,1,6,38) -68.9488 estimate D2E/DX2 ! ! D10 D(5,2,3,1) 158.3632 estimate D2E/DX2 ! ! D11 D(7,2,3,1) 38.5256 estimate D2E/DX2 ! ! D12 D(17,2,3,1) -84.0419 estimate D2E/DX2 ! ! D13 D(3,2,5,24) -47.8827 estimate D2E/DX2 ! ! D14 D(7,2,5,24) 74.6323 estimate D2E/DX2 ! ! D15 D(17,2,5,24) -167.0488 estimate D2E/DX2 ! ! D16 D(3,2,7,39) 166.4402 estimate D2E/DX2 ! ! D17 D(5,2,7,39) 48.0217 estimate D2E/DX2 ! ! D18 D(17,2,7,39) -69.9635 estimate D2E/DX2 ! ! D19 D(1,4,23,26) -175.5237 estimate D2E/DX2 ! ! D20 D(1,4,23,47) 63.6775 estimate D2E/DX2 ! ! D21 D(1,4,23,48) -55.528 estimate D2E/DX2 ! ! D22 D(2,5,24,15) 169.9616 estimate D2E/DX2 ! ! D23 D(2,5,24,27) -68.2043 estimate D2E/DX2 ! ! D24 D(2,5,24,49) 54.2034 estimate D2E/DX2 ! ! D25 D(40,8,27,24) 176.5954 estimate D2E/DX2 ! ! D26 D(40,8,27,30) -60.7638 estimate D2E/DX2 ! ! D27 D(40,8,27,52) 57.6045 estimate D2E/DX2 ! ! D28 D(41,9,28,25) 68.1741 estimate D2E/DX2 ! ! D29 D(41,9,28,29) -174.0981 estimate D2E/DX2 ! ! D30 D(41,9,28,53) -55.2891 estimate D2E/DX2 ! ! D31 D(42,10,29,26) -59.1766 estimate D2E/DX2 ! ! D32 D(42,10,29,28) -178.3594 estimate D2E/DX2 ! ! D33 D(42,10,29,54) 61.2096 estimate D2E/DX2 ! ! D34 D(43,11,30,27) -52.5045 estimate D2E/DX2 ! ! D35 D(43,11,30,31) -175.8976 estimate D2E/DX2 ! ! D36 D(43,11,30,55) 65.0632 estimate D2E/DX2 ! ! D37 D(44,12,31,30) 177.3997 estimate D2E/DX2 ! ! D38 D(44,12,31,32) -59.5253 estimate D2E/DX2 ! ! D39 D(44,12,31,56) 59.9805 estimate D2E/DX2 ! ! D40 D(45,13,33,18) -179.4561 estimate D2E/DX2 ! ! D41 D(45,13,33,32) 0.1979 estimate D2E/DX2 ! ! D42 D(26,14,25,21) -168.4664 estimate D2E/DX2 ! ! D43 D(26,14,25,28) -38.7012 estimate D2E/DX2 ! ! D44 D(26,14,25,50) 71.6514 estimate D2E/DX2 ! ! D45 D(25,14,26,23) 164.9813 estimate D2E/DX2 ! ! D46 D(25,14,26,29) 42.1165 estimate D2E/DX2 ! ! D47 D(25,14,26,51) -74.9198 estimate D2E/DX2 ! ! D48 D(32,15,24,5) -176.2608 estimate D2E/DX2 ! ! D49 D(32,15,24,27) 59.3626 estimate D2E/DX2 ! ! D50 D(32,15,24,49) -59.4609 estimate D2E/DX2 ! ! D51 D(24,15,32,31) -55.8522 estimate D2E/DX2 ! ! D52 D(24,15,32,33) 76.597 estimate D2E/DX2 ! ! D53 D(24,15,32,57) -170.8631 estimate D2E/DX2 ! ! D54 D(34,21,25,14) 68.7064 estimate D2E/DX2 ! ! D55 D(34,21,25,28) -52.0607 estimate D2E/DX2 ! ! D56 D(34,21,25,50) -174.8191 estimate D2E/DX2 ! ! D57 D(36,21,25,14) -108.5808 estimate D2E/DX2 ! ! D58 D(36,21,25,28) 130.6521 estimate D2E/DX2 ! ! D59 D(36,21,25,50) 7.8936 estimate D2E/DX2 ! ! D60 D(25,21,34,19) -3.649 estimate D2E/DX2 ! ! D61 D(25,21,34,22) 177.752 estimate D2E/DX2 ! ! D62 D(36,21,34,19) 173.7088 estimate D2E/DX2 ! ! D63 D(36,21,34,22) -4.8903 estimate D2E/DX2 ! ! D64 D(25,21,36,37) 179.5748 estimate D2E/DX2 ! ! D65 D(25,21,36,58) 0.4539 estimate D2E/DX2 ! ! D66 D(34,21,36,37) 2.1378 estimate D2E/DX2 ! ! D67 D(34,21,36,58) -176.9831 estimate D2E/DX2 ! ! D68 D(35,22,34,19) -173.974 estimate D2E/DX2 ! ! D69 D(35,22,34,21) 4.7732 estimate D2E/DX2 ! ! D70 D(46,22,34,19) 5.5646 estimate D2E/DX2 ! ! D71 D(46,22,34,21) -175.6882 estimate D2E/DX2 ! ! D72 D(34,22,35,20) 178.0862 estimate D2E/DX2 ! ! D73 D(34,22,35,37) -1.6315 estimate D2E/DX2 ! ! D74 D(46,22,35,20) -1.455 estimate D2E/DX2 ! ! D75 D(46,22,35,37) 178.8273 estimate D2E/DX2 ! ! D76 D(4,23,26,14) 61.2484 estimate D2E/DX2 ! ! D77 D(4,23,26,29) 177.5481 estimate D2E/DX2 ! ! D78 D(4,23,26,51) -59.3923 estimate D2E/DX2 ! ! D79 D(47,23,26,14) -177.0436 estimate D2E/DX2 ! ! D80 D(47,23,26,29) -60.7439 estimate D2E/DX2 ! ! D81 D(47,23,26,51) 62.3157 estimate D2E/DX2 ! ! D82 D(48,23,26,14) -59.9762 estimate D2E/DX2 ! ! D83 D(48,23,26,29) 56.3235 estimate D2E/DX2 ! ! D84 D(48,23,26,51) 179.3832 estimate D2E/DX2 ! ! D85 D(5,24,27,8) -52.1851 estimate D2E/DX2 ! ! D86 D(5,24,27,30) -175.3417 estimate D2E/DX2 ! ! D87 D(5,24,27,52) 64.7342 estimate D2E/DX2 ! ! D88 D(15,24,27,8) 68.4685 estimate D2E/DX2 ! ! D89 D(15,24,27,30) -54.6881 estimate D2E/DX2 ! ! D90 D(15,24,27,52) -174.6122 estimate D2E/DX2 ! ! D91 D(49,24,27,8) -174.1702 estimate D2E/DX2 ! ! D92 D(49,24,27,30) 62.6732 estimate D2E/DX2 ! ! D93 D(49,24,27,52) -57.2509 estimate D2E/DX2 ! ! D94 D(14,25,28,9) 141.7932 estimate D2E/DX2 ! ! D95 D(14,25,28,29) 18.5067 estimate D2E/DX2 ! ! D96 D(14,25,28,53) -99.1798 estimate D2E/DX2 ! ! D97 D(21,25,28,9) -94.7364 estimate D2E/DX2 ! ! D98 D(21,25,28,29) 141.9771 estimate D2E/DX2 ! ! D99 D(21,25,28,53) 24.2906 estimate D2E/DX2 ! ! D100 D(50,25,28,9) 30.9668 estimate D2E/DX2 ! ! D101 D(50,25,28,29) -92.3197 estimate D2E/DX2 ! ! D102 D(50,25,28,53) 149.9938 estimate D2E/DX2 ! ! D103 D(14,26,29,10) -153.1197 estimate D2E/DX2 ! ! D104 D(14,26,29,28) -28.1137 estimate D2E/DX2 ! ! D105 D(14,26,29,54) 88.498 estimate D2E/DX2 ! ! D106 D(23,26,29,10) 84.827 estimate D2E/DX2 ! ! D107 D(23,26,29,28) -150.167 estimate D2E/DX2 ! ! D108 D(23,26,29,54) -33.5553 estimate D2E/DX2 ! ! D109 D(51,26,29,10) -37.0069 estimate D2E/DX2 ! ! D110 D(51,26,29,28) 87.9992 estimate D2E/DX2 ! ! D111 D(51,26,29,54) -155.3892 estimate D2E/DX2 ! ! D112 D(8,27,30,11) 166.7493 estimate D2E/DX2 ! ! D113 D(8,27,30,31) -70.3561 estimate D2E/DX2 ! ! D114 D(8,27,30,55) 51.3906 estimate D2E/DX2 ! ! D115 D(24,27,30,11) -71.2708 estimate D2E/DX2 ! ! D116 D(24,27,30,31) 51.6238 estimate D2E/DX2 ! ! D117 D(24,27,30,55) 173.3705 estimate D2E/DX2 ! ! D118 D(52,27,30,11) 49.5123 estimate D2E/DX2 ! ! D119 D(52,27,30,31) 172.4069 estimate D2E/DX2 ! ! D120 D(52,27,30,55) -65.8464 estimate D2E/DX2 ! ! D121 D(9,28,29,10) 5.5548 estimate D2E/DX2 ! ! D122 D(9,28,29,26) -117.2645 estimate D2E/DX2 ! ! D123 D(9,28,29,54) 125.0148 estimate D2E/DX2 ! ! D124 D(25,28,29,10) 128.6335 estimate D2E/DX2 ! ! D125 D(25,28,29,26) 5.8142 estimate D2E/DX2 ! ! D126 D(25,28,29,54) -111.9065 estimate D2E/DX2 ! ! D127 D(53,28,29,10) -110.9788 estimate D2E/DX2 ! ! D128 D(53,28,29,26) 126.2019 estimate D2E/DX2 ! ! D129 D(53,28,29,54) 8.4811 estimate D2E/DX2 ! ! D130 D(11,30,31,12) -165.4632 estimate D2E/DX2 ! ! D131 D(11,30,31,32) 73.1614 estimate D2E/DX2 ! ! D132 D(11,30,31,56) -50.6351 estimate D2E/DX2 ! ! D133 D(27,30,31,12) 72.374 estimate D2E/DX2 ! ! D134 D(27,30,31,32) -49.0014 estimate D2E/DX2 ! ! D135 D(27,30,31,56) -172.7979 estimate D2E/DX2 ! ! D136 D(55,30,31,12) -48.9756 estimate D2E/DX2 ! ! D137 D(55,30,31,32) -170.351 estimate D2E/DX2 ! ! D138 D(55,30,31,56) 65.8525 estimate D2E/DX2 ! ! D139 D(12,31,32,15) -72.0826 estimate D2E/DX2 ! ! D140 D(12,31,32,33) 158.7112 estimate D2E/DX2 ! ! D141 D(12,31,32,57) 42.0902 estimate D2E/DX2 ! ! D142 D(30,31,32,15) 48.5719 estimate D2E/DX2 ! ! D143 D(30,31,32,33) -80.6343 estimate D2E/DX2 ! ! D144 D(30,31,32,57) 162.7447 estimate D2E/DX2 ! ! D145 D(56,31,32,15) 171.6772 estimate D2E/DX2 ! ! D146 D(56,31,32,33) 42.4709 estimate D2E/DX2 ! ! D147 D(56,31,32,57) -74.1501 estimate D2E/DX2 ! ! D148 D(15,32,33,13) 53.6575 estimate D2E/DX2 ! ! D149 D(15,32,33,18) -126.7185 estimate D2E/DX2 ! ! D150 D(31,32,33,13) -177.8209 estimate D2E/DX2 ! ! D151 D(31,32,33,18) 1.803 estimate D2E/DX2 ! ! D152 D(57,32,33,13) -59.7484 estimate D2E/DX2 ! ! D153 D(57,32,33,18) 119.8755 estimate D2E/DX2 ! ! D154 D(20,35,37,36) 179.176 estimate D2E/DX2 ! ! D155 D(20,35,37,59) -1.0603 estimate D2E/DX2 ! ! D156 D(22,35,37,36) -1.1129 estimate D2E/DX2 ! ! D157 D(22,35,37,59) 178.6508 estimate D2E/DX2 ! ! D158 D(21,36,37,35) 0.7918 estimate D2E/DX2 ! ! D159 D(21,36,37,59) -178.9724 estimate D2E/DX2 ! ! D160 D(58,36,37,35) 179.9598 estimate D2E/DX2 ! ! D161 D(58,36,37,59) 0.1956 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 338 maximum allowed number of steps= 354. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.708995 -2.813904 -0.860761 2 15 0 1.541558 -0.576426 -2.001518 3 8 0 1.687735 -1.829658 -1.274843 4 8 0 -0.315567 -2.217746 -0.007278 5 8 0 2.719812 0.226096 -1.688034 6 8 0 0.146863 -3.446774 -2.030935 7 8 0 0.354811 0.163127 -1.630102 8 8 0 2.025292 2.569005 -0.290714 9 8 0 -5.195511 -0.800017 2.931508 10 8 0 -3.728935 -3.077166 2.706169 11 8 0 3.251839 0.579072 2.553629 12 8 0 4.433114 3.631597 0.905176 13 8 0 6.709258 -0.480994 0.195873 14 8 0 -2.653784 -0.526218 0.462226 15 8 0 4.550013 1.124873 -0.735820 16 8 0 1.432789 -3.809823 -0.112789 17 8 0 1.518293 -0.810808 -3.421479 18 8 0 5.972192 -0.126140 2.094022 19 8 0 -5.141160 -0.097209 -1.265114 20 8 0 -5.651348 4.141996 -1.800624 21 7 0 -4.231210 1.205230 0.370741 22 7 0 -5.424852 2.004828 -1.441774 23 6 0 -1.506178 -2.722889 0.335516 24 6 0 3.277189 0.488222 -0.493404 25 6 0 -3.713285 0.140477 1.167656 26 6 0 -2.355963 -1.736213 1.170902 27 6 0 2.404219 1.392259 0.423748 28 6 0 -4.651638 -1.009713 1.629490 29 6 0 -3.761268 -2.270257 1.530794 30 6 0 3.164963 1.741351 1.728307 31 6 0 4.580226 2.310916 1.429509 32 6 0 5.376583 1.427973 0.414411 33 6 0 6.035742 0.234032 0.928619 34 6 0 -4.927684 0.996521 -0.760332 35 6 0 -5.189899 3.248500 -1.106697 36 6 0 -3.983064 2.481604 0.712614 37 6 0 -4.437863 3.529693 -0.004840 38 1 0 0.673021 -3.725410 -2.677990 39 1 0 0.256640 1.004037 -1.868712 40 1 0 1.436919 3.066040 0.315164 41 1 0 -5.805940 -0.039362 2.833865 42 1 0 -3.110495 -3.808673 2.494543 43 1 0 2.333910 0.244407 2.640182 44 1 0 5.344574 3.966231 0.771896 45 1 0 6.812150 -0.288226 -0.656618 46 1 0 -5.957339 1.833213 -2.192343 47 1 0 -1.367219 -3.636877 0.921675 48 1 0 -2.076280 -2.971621 -0.564927 49 1 0 3.482076 -0.461319 0.016000 50 1 0 -3.257309 0.523799 2.093107 51 1 0 -1.795957 -1.489723 2.082285 52 1 0 1.478965 0.873971 0.688377 53 1 0 -5.518633 -1.136888 0.978122 54 1 0 -4.142627 -2.903497 0.722957 55 1 0 2.583606 2.469118 2.300682 56 1 0 5.134880 2.425451 2.364662 57 1 0 6.196119 2.043294 0.032927 58 1 0 -3.435636 2.709575 1.512587 59 1 0 -4.229434 4.466446 0.258267 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1303513 0.0524534 0.0466716 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5211.0468626539 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2730.84174069 A.U. after 15 cycles Convg = 0.6609D-08 -V/T = 2.0054 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.23755 -77.23473 -19.24302 -19.21966 -19.21401 Alpha occ. eigenvalues -- -19.21081 -19.20927 -19.20262 -19.18939 -19.18769 Alpha occ. eigenvalues -- -19.18071 -19.17582 -19.17086 -19.17047 -19.16786 Alpha occ. eigenvalues -- -19.13372 -19.11759 -19.11489 -19.07141 -19.05768 Alpha occ. eigenvalues -- -14.44428 -14.39880 -10.34954 -10.33672 -10.32163 Alpha occ. eigenvalues -- -10.31660 -10.29419 -10.28817 -10.27857 -10.27760 Alpha occ. eigenvalues -- -10.27510 -10.27402 -10.27233 -10.27083 -10.27078 Alpha occ. eigenvalues -- -10.26934 -10.20739 -6.69843 -6.69557 -4.86269 Alpha occ. eigenvalues -- -4.86156 -4.86002 -4.85841 -4.85736 -4.85446 Alpha occ. eigenvalues -- -1.24104 -1.18504 -1.17584 -1.14779 -1.13381 Alpha occ. eigenvalues -- -1.12788 -1.12679 -1.08731 -1.06810 -1.05487 Alpha occ. eigenvalues -- -1.04990 -1.04943 -1.04163 -1.03719 -1.03586 Alpha occ. eigenvalues -- -1.02175 -1.01413 -0.96953 -0.96235 -0.94478 Alpha occ. eigenvalues -- -0.84505 -0.82062 -0.81227 -0.79407 -0.79075 Alpha occ. eigenvalues -- -0.77005 -0.75359 -0.73719 -0.72209 -0.70227 Alpha occ. eigenvalues -- -0.69724 -0.68997 -0.68241 -0.67804 -0.65758 Alpha occ. eigenvalues -- -0.63643 -0.62476 -0.62290 -0.60417 -0.60155 Alpha occ. eigenvalues -- -0.59496 -0.57518 -0.57477 -0.56349 -0.55685 Alpha occ. eigenvalues -- -0.54662 -0.54560 -0.54015 -0.53418 -0.52855 Alpha occ. eigenvalues -- -0.52260 -0.51445 -0.51249 -0.50443 -0.50172 Alpha occ. eigenvalues -- -0.49962 -0.49337 -0.48888 -0.48290 -0.47946 Alpha occ. eigenvalues -- -0.47181 -0.46487 -0.46011 -0.45702 -0.45129 Alpha occ. eigenvalues -- -0.44599 -0.44033 -0.43678 -0.42786 -0.42596 Alpha occ. eigenvalues -- -0.42305 -0.41715 -0.41458 -0.41040 -0.40738 Alpha occ. eigenvalues -- -0.40023 -0.39658 -0.39540 -0.39221 -0.37786 Alpha occ. eigenvalues -- -0.37490 -0.36983 -0.36669 -0.35790 -0.35567 Alpha occ. eigenvalues -- -0.34699 -0.34451 -0.33295 -0.32155 -0.31237 Alpha occ. eigenvalues -- -0.30951 -0.30028 -0.29868 -0.29221 -0.29064 Alpha occ. eigenvalues -- -0.28594 -0.28550 -0.28388 -0.27915 -0.26929 Alpha occ. eigenvalues -- -0.26600 -0.26453 -0.25820 -0.25683 -0.25516 Alpha virt. eigenvalues -- -0.05995 -0.00741 -0.00696 0.01617 0.02410 Alpha virt. eigenvalues -- 0.02878 0.04819 0.04957 0.05038 0.05810 Alpha virt. eigenvalues -- 0.07082 0.07241 0.07636 0.08478 0.09002 Alpha virt. eigenvalues -- 0.09393 0.10278 0.11075 0.11166 0.11678 Alpha virt. eigenvalues -- 0.12027 0.12381 0.12970 0.13092 0.13757 Alpha virt. eigenvalues -- 0.13936 0.14163 0.14769 0.15760 0.16115 Alpha virt. eigenvalues -- 0.16901 0.17217 0.17498 0.17723 0.17910 Alpha virt. eigenvalues -- 0.18477 0.18920 0.19444 0.19792 0.19982 Alpha virt. eigenvalues -- 0.20567 0.21114 0.22084 0.22652 0.23951 Alpha virt. eigenvalues -- 0.24575 0.24639 0.25316 0.25436 0.25757 Alpha virt. eigenvalues -- 0.26277 0.26598 0.26815 0.27138 0.27786 Alpha virt. eigenvalues -- 0.28353 0.29385 0.31456 0.32066 0.32467 Alpha virt. eigenvalues -- 0.34335 0.35808 0.36418 0.37095 0.38282 Alpha virt. eigenvalues -- 0.38999 0.39541 0.40366 0.41780 0.42489 Alpha virt. eigenvalues -- 0.43469 0.44324 0.45652 0.47302 0.48682 Alpha virt. eigenvalues -- 0.49556 0.50103 0.50295 0.51206 0.52631 Alpha virt. eigenvalues -- 0.52940 0.54471 0.54757 0.55274 0.55564 Alpha virt. eigenvalues -- 0.55709 0.55797 0.56684 0.57315 0.57879 Alpha virt. eigenvalues -- 0.58041 0.58775 0.59268 0.59480 0.60204 Alpha virt. eigenvalues -- 0.60864 0.60962 0.62525 0.62948 0.63153 Alpha virt. eigenvalues -- 0.63311 0.64182 0.64307 0.65330 0.66024 Alpha virt. eigenvalues -- 0.66086 0.66578 0.66680 0.67555 0.68838 Alpha virt. eigenvalues -- 0.69114 0.70222 0.70451 0.71136 0.72672 Alpha virt. eigenvalues -- 0.72955 0.74667 0.75636 0.76914 0.77206 Alpha virt. eigenvalues -- 0.77345 0.77843 0.78779 0.78967 0.79244 Alpha virt. eigenvalues -- 0.79863 0.80617 0.80918 0.81304 0.81817 Alpha virt. eigenvalues -- 0.82199 0.82446 0.82568 0.83388 0.83953 Alpha virt. eigenvalues -- 0.84660 0.84895 0.85054 0.85629 0.86022 Alpha virt. eigenvalues -- 0.86397 0.86704 0.87011 0.87421 0.87800 Alpha virt. eigenvalues -- 0.88308 0.88844 0.89798 0.90528 0.90629 Alpha virt. eigenvalues -- 0.91364 0.91796 0.93007 0.93335 0.93798 Alpha virt. eigenvalues -- 0.94185 0.94602 0.95003 0.95760 0.96259 Alpha virt. eigenvalues -- 0.96579 0.97593 0.98970 1.00406 1.00487 Alpha virt. eigenvalues -- 1.00913 1.01474 1.01863 1.02191 1.02448 Alpha virt. eigenvalues -- 1.02761 1.04137 1.04381 1.05397 1.05596 Alpha virt. eigenvalues -- 1.05779 1.06328 1.06663 1.07039 1.07928 Alpha virt. eigenvalues -- 1.08409 1.08678 1.09306 1.09626 1.10430 Alpha virt. eigenvalues -- 1.11651 1.12103 1.12628 1.12878 1.13338 Alpha virt. eigenvalues -- 1.15035 1.15295 1.16197 1.16449 1.17006 Alpha virt. eigenvalues -- 1.17355 1.17827 1.18919 1.20021 1.20717 Alpha virt. eigenvalues -- 1.21356 1.21744 1.23130 1.24184 1.24448 Alpha virt. eigenvalues -- 1.25621 1.26271 1.26902 1.27539 1.28012 Alpha virt. eigenvalues -- 1.28875 1.30270 1.31349 1.31642 1.32695 Alpha virt. eigenvalues -- 1.33319 1.34561 1.35003 1.35146 1.36077 Alpha virt. eigenvalues -- 1.36709 1.38077 1.39280 1.39556 1.39800 Alpha virt. eigenvalues -- 1.40229 1.41003 1.41406 1.42121 1.42508 Alpha virt. eigenvalues -- 1.43382 1.44784 1.45289 1.45971 1.47640 Alpha virt. eigenvalues -- 1.48265 1.49878 1.51100 1.51253 1.52222 Alpha virt. eigenvalues -- 1.53206 1.53801 1.55123 1.56296 1.57412 Alpha virt. eigenvalues -- 1.57993 1.58655 1.60053 1.61294 1.62008 Alpha virt. eigenvalues -- 1.62925 1.63913 1.64516 1.64869 1.65720 Alpha virt. eigenvalues -- 1.66318 1.66841 1.67123 1.68129 1.68982 Alpha virt. eigenvalues -- 1.70319 1.70781 1.71834 1.72903 1.73771 Alpha virt. eigenvalues -- 1.73933 1.74635 1.74874 1.75657 1.76343 Alpha virt. eigenvalues -- 1.76532 1.77688 1.78539 1.79251 1.79599 Alpha virt. eigenvalues -- 1.80161 1.80747 1.80864 1.81138 1.81315 Alpha virt. eigenvalues -- 1.81903 1.82228 1.83036 1.84564 1.84866 Alpha virt. eigenvalues -- 1.85128 1.86347 1.86497 1.87489 1.88034 Alpha virt. eigenvalues -- 1.88280 1.88508 1.88896 1.89472 1.90475 Alpha virt. eigenvalues -- 1.90881 1.91480 1.91955 1.92512 1.93042 Alpha virt. eigenvalues -- 1.93893 1.96030 1.96408 1.96672 1.97529 Alpha virt. eigenvalues -- 1.97733 1.98859 1.99735 1.99950 2.00502 Alpha virt. eigenvalues -- 2.00926 2.01646 2.03261 2.03396 2.04720 Alpha virt. eigenvalues -- 2.06026 2.06778 2.07895 2.08513 2.08624 Alpha virt. eigenvalues -- 2.09379 2.09525 2.11348 2.11599 2.11709 Alpha virt. eigenvalues -- 2.13157 2.14010 2.15745 2.15925 2.16330 Alpha virt. eigenvalues -- 2.17588 2.19267 2.19938 2.21888 2.22186 Alpha virt. eigenvalues -- 2.22547 2.24373 2.24566 2.24967 2.25536 Alpha virt. eigenvalues -- 2.26279 2.26714 2.29053 2.29745 2.30580 Alpha virt. eigenvalues -- 2.31408 2.32172 2.33398 2.34000 2.35576 Alpha virt. eigenvalues -- 2.37365 2.38901 2.39384 2.39902 2.40733 Alpha virt. eigenvalues -- 2.42292 2.43170 2.44144 2.44701 2.44924 Alpha virt. eigenvalues -- 2.46933 2.47856 2.47987 2.48470 2.50509 Alpha virt. eigenvalues -- 2.52297 2.52783 2.52808 2.54880 2.56087 Alpha virt. eigenvalues -- 2.56779 2.58292 2.59086 2.59245 2.60803 Alpha virt. eigenvalues -- 2.61497 2.62597 2.64106 2.65147 2.66526 Alpha virt. eigenvalues -- 2.68448 2.69076 2.69691 2.70065 2.71964 Alpha virt. eigenvalues -- 2.72692 2.73165 2.73789 2.74886 2.76382 Alpha virt. eigenvalues -- 2.77852 2.78085 2.78950 2.81320 2.82419 Alpha virt. eigenvalues -- 2.83180 2.85648 2.87008 2.89369 2.89893 Alpha virt. eigenvalues -- 2.91073 2.91262 2.91590 2.91914 2.93400 Alpha virt. eigenvalues -- 2.95783 2.97324 2.97959 3.01411 3.01749 Alpha virt. eigenvalues -- 3.02828 3.05130 3.05718 3.08549 3.09917 Alpha virt. eigenvalues -- 3.12975 3.20359 3.21791 3.30877 3.41896 Alpha virt. eigenvalues -- 3.45885 3.59703 3.64326 3.67047 3.72668 Alpha virt. eigenvalues -- 3.85457 3.87691 3.89893 3.91732 3.94481 Alpha virt. eigenvalues -- 3.96924 3.98618 4.00954 4.03852 4.04148 Alpha virt. eigenvalues -- 4.06675 4.07803 4.08764 4.11948 4.13807 Alpha virt. eigenvalues -- 4.17676 4.23469 4.24288 4.27045 4.32104 Alpha virt. eigenvalues -- 4.33725 4.37928 4.39995 4.45617 4.46936 Alpha virt. eigenvalues -- 4.56038 4.62288 4.65582 4.70906 4.72769 Alpha virt. eigenvalues -- 4.78496 4.80115 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 0.851896 2 P 0.882593 3 O -0.313488 4 O -0.382540 5 O -0.363407 6 O -0.521247 7 O -0.544060 8 O -0.609844 9 O -0.607915 10 O -0.611626 11 O -0.597403 12 O -0.621503 13 O -0.454291 14 O -0.504252 15 O -0.515847 16 O -0.534551 17 O -0.536142 18 O -0.452607 19 O -0.532767 20 O -0.534289 21 N -0.502510 22 N -0.608846 23 C -0.062396 24 C 0.362240 25 C 0.253405 26 C 0.100807 27 C 0.031173 28 C 0.072140 29 C 0.101196 30 C 0.095558 31 C 0.140524 32 C -0.012860 33 C 0.541387 34 C 0.779065 35 C 0.608726 36 C 0.101491 37 C -0.226907 38 H 0.459168 39 H 0.453951 40 H 0.399151 41 H 0.394802 42 H 0.398898 43 H 0.392824 44 H 0.395457 45 H 0.416899 46 H 0.353762 47 H 0.164421 48 H 0.180690 49 H 0.172436 50 H 0.159665 51 H 0.145931 52 H 0.124045 53 H 0.178274 54 H 0.154477 55 H 0.130358 56 H 0.165168 57 H 0.155541 58 H 0.175030 59 H 0.158148 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 0.851896 2 P 0.882593 3 O -0.313488 4 O -0.382540 5 O -0.363407 6 O -0.062079 7 O -0.090109 8 O -0.210693 9 O -0.213113 10 O -0.212729 11 O -0.204579 12 O -0.226046 13 O -0.037392 14 O -0.504252 15 O -0.515847 16 O -0.534551 17 O -0.536142 18 O -0.452607 19 O -0.532767 20 O -0.534289 21 N -0.502510 22 N -0.255083 23 C 0.282715 24 C 0.534676 25 C 0.413070 26 C 0.246737 27 C 0.155218 28 C 0.250414 29 C 0.255673 30 C 0.225916 31 C 0.305692 32 C 0.142681 33 C 0.541387 34 C 0.779065 35 C 0.608726 36 C 0.276520 37 C -0.068759 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 47 H 0.000000 48 H 0.000000 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 H 0.000000 55 H 0.000000 56 H 0.000000 57 H 0.000000 58 H 0.000000 59 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 23191.5649 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5213 Y= 4.4192 Z= 2.9192 Tot= 5.5105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.205427598 RMS 0.032362969 Step number 1 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00287 0.00430 0.00478 0.00999 Eigenvalues --- 0.01171 0.01314 0.01319 0.01323 0.01328 Eigenvalues --- 0.01331 0.01341 0.01347 0.01916 0.01991 Eigenvalues --- 0.02432 0.02474 0.02512 0.02565 0.02609 Eigenvalues --- 0.02663 0.02664 0.02740 0.02804 0.02858 Eigenvalues --- 0.02894 0.02988 0.03211 0.03467 0.04000 Eigenvalues --- 0.04169 0.04341 0.04467 0.04567 0.04717 Eigenvalues --- 0.04903 0.04951 0.04960 0.04971 0.05058 Eigenvalues --- 0.05256 0.05263 0.05269 0.05317 0.05417 Eigenvalues --- 0.05439 0.05473 0.05506 0.05628 0.06039 Eigenvalues --- 0.06092 0.06143 0.06389 0.06618 0.06815 Eigenvalues --- 0.07140 0.07424 0.07897 0.08209 0.09032 Eigenvalues --- 0.09450 0.10487 0.10770 0.11263 0.11811 Eigenvalues --- 0.12509 0.13033 0.13544 0.14076 0.14684 Eigenvalues --- 0.14809 0.15081 0.15306 0.15857 0.15985 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16771 0.16985 0.17332 0.18939 Eigenvalues --- 0.19625 0.19853 0.20136 0.20794 0.22117 Eigenvalues --- 0.22303 0.22378 0.22679 0.22780 0.22836 Eigenvalues --- 0.23460 0.24588 0.24971 0.24994 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25488 0.25764 0.26686 0.26886 0.26908 Eigenvalues --- 0.27017 0.27714 0.27899 0.33616 0.33936 Eigenvalues --- 0.34032 0.34241 0.34280 0.34311 0.34409 Eigenvalues --- 0.34436 0.34438 0.34463 0.34600 0.37071 Eigenvalues --- 0.37275 0.37794 0.37813 0.38059 0.41198 Eigenvalues --- 0.41257 0.41299 0.41388 0.41490 0.41560 Eigenvalues --- 0.48436 0.48565 0.48816 0.50988 0.51192 Eigenvalues --- 0.51218 0.51350 0.51374 0.51393 0.54363 Eigenvalues --- 0.55888 0.56303 0.57657 0.60940 0.61223 Eigenvalues --- 0.63431 0.76946 0.77095 0.77198 0.91327 Eigenvalues --- 0.91754 0.92996 0.93298 0.93908 0.94588 Eigenvalues --- 0.94746 0.96615 0.97378 0.98559 1.00284 Eigenvalues --- 1.008501000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=2.030D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.207D+00. Angle between NR and scaled steps= 57.19 degrees. Angle between quadratic step and forces= 8.37 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05474462 RMS(Int)= 0.00029058 Iteration 2 RMS(Cart)= 0.00076220 RMS(Int)= 0.00004319 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00004319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73726 0.20543 0.00000 0.09454 0.09454 2.83179 R2 2.76027 0.13901 0.00000 0.06557 0.06557 2.82584 R3 2.72921 0.17629 0.00000 0.08041 0.08041 2.80962 R4 2.72225 0.07212 0.00000 0.03264 0.03264 2.75489 R5 2.75149 0.18452 0.00000 0.08623 0.08623 2.83773 R6 2.75835 0.15818 0.00000 0.07446 0.07446 2.83281 R7 2.73407 0.17161 0.00000 0.07870 0.07870 2.81277 R8 2.72000 0.06530 0.00000 0.02947 0.02947 2.74948 R9 2.52844 0.07106 0.00000 0.03985 0.03985 2.56829 R10 2.53992 0.04904 0.00000 0.02771 0.02771 2.56763 R11 1.66163 0.11956 0.00000 0.06042 0.06042 1.72205 R12 1.66221 0.11865 0.00000 0.05999 0.05999 1.72220 R13 2.69826 -0.00128 0.00000 -0.00079 -0.00079 2.69746 R14 1.85185 -0.00956 0.00000 -0.00556 -0.00556 1.84629 R15 2.69577 -0.00054 0.00000 -0.00033 -0.00033 2.69544 R16 1.85227 -0.00939 0.00000 -0.00546 -0.00546 1.84682 R17 2.69487 -0.00088 0.00000 -0.00054 -0.00054 2.69432 R18 1.85382 -0.01047 0.00000 -0.00609 -0.00609 1.84772 R19 2.69880 -0.00129 0.00000 -0.00079 -0.00079 2.69801 R20 1.85356 -0.00945 0.00000 -0.00550 -0.00550 1.84806 R21 2.69957 0.00038 0.00000 0.00023 0.00023 2.69981 R22 1.85203 -0.00981 0.00000 -0.00570 -0.00570 1.84633 R23 2.31582 0.15165 0.00000 0.07097 0.07097 2.38679 R24 1.66305 0.12173 0.00000 0.06159 0.06159 1.72464 R25 2.71533 -0.00328 0.00000 -0.00217 -0.00217 2.71316 R26 2.70898 -0.00551 0.00000 -0.00350 -0.00349 2.70549 R27 2.72813 -0.01609 0.00000 -0.01015 -0.01015 2.71798 R28 2.73725 -0.00930 0.00000 -0.00600 -0.00600 2.73125 R29 2.30820 0.00677 0.00000 0.00314 0.00314 2.31134 R30 2.31183 0.02248 0.00000 0.01048 0.01048 2.32230 R31 2.30887 0.03391 0.00000 0.01575 0.01575 2.32463 R32 2.69709 0.00841 0.00000 0.00519 0.00519 2.70228 R33 2.54093 0.05038 0.00000 0.02844 0.02843 2.56937 R34 2.54067 0.04747 0.00000 0.02607 0.02602 2.56669 R35 2.48427 0.07952 0.00000 0.04389 0.04393 2.52820 R36 2.47417 0.09262 0.00000 0.05069 0.05074 2.52491 R37 1.76904 0.08588 0.00000 0.04729 0.04729 1.81632 R38 2.92360 -0.01507 0.00000 -0.01015 -0.01015 2.91346 R39 2.06859 0.00363 0.00000 0.00234 0.00234 2.07094 R40 2.06809 0.00299 0.00000 0.00193 0.00193 2.07002 R41 2.94004 -0.01095 0.00000 -0.00749 -0.00749 2.93255 R42 2.07276 0.00288 0.00000 0.00186 0.00186 2.07463 R43 2.93774 -0.00194 0.00000 -0.00124 -0.00124 2.93650 R44 2.07982 -0.00088 0.00000 -0.00057 -0.00057 2.07926 R45 2.92121 0.00016 0.00000 0.00010 0.00009 2.92130 R46 2.07438 0.00314 0.00000 0.00203 0.00203 2.07641 R47 2.92906 -0.00456 0.00000 -0.00291 -0.00291 2.92615 R48 2.06555 0.00685 0.00000 0.00442 0.00442 2.06997 R49 2.92234 -0.00623 0.00000 -0.00405 -0.00405 2.91829 R50 2.06330 0.00078 0.00000 0.00050 0.00050 2.06380 R51 2.06925 0.00243 0.00000 0.00157 0.00157 2.07082 R52 2.93769 -0.01451 0.00000 -0.00971 -0.00971 2.92798 R53 2.06598 0.00512 0.00000 0.00330 0.00330 2.06928 R54 2.95438 -0.01003 0.00000 -0.00674 -0.00674 2.94764 R55 2.06601 0.00197 0.00000 0.00127 0.00127 2.06728 R56 2.75433 0.04581 0.00000 0.02900 0.02900 2.78334 R57 2.06646 0.00539 0.00000 0.00347 0.00347 2.06993 R58 2.57635 0.08207 0.00000 0.04754 0.04755 2.62390 R59 2.54943 0.01443 0.00000 0.00750 0.00746 2.55689 R60 1.88178 0.08068 0.00000 0.04770 0.04770 1.92948 R61 1.88042 0.07741 0.00000 0.04573 0.04573 1.92616 A1 1.94299 -0.02253 0.00000 -0.01678 -0.01703 1.92596 A2 1.90618 -0.00195 0.00000 -0.00222 -0.00260 1.90358 A3 1.85324 0.01360 0.00000 0.01048 0.01048 1.86371 A4 1.95979 -0.02897 0.00000 -0.02110 -0.02131 1.93848 A5 1.90838 0.01771 0.00000 0.01310 0.01323 1.92161 A6 1.88947 0.02601 0.00000 0.01939 0.01941 1.90888 A7 1.85980 -0.00195 0.00000 -0.00211 -0.00228 1.85752 A8 1.97599 -0.03868 0.00000 -0.02785 -0.02791 1.94807 A9 1.93245 0.00729 0.00000 0.00540 0.00547 1.93792 A10 1.90281 -0.00227 0.00000 -0.00202 -0.00223 1.90058 A11 1.89067 0.01124 0.00000 0.00884 0.00878 1.89945 A12 1.89994 0.02540 0.00000 0.01850 0.01851 1.91845 A13 2.29121 0.03954 0.00000 0.02714 0.02714 2.31834 A14 2.23926 0.00280 0.00000 0.00192 0.00192 2.24118 A15 2.25604 0.01662 0.00000 0.01141 0.01141 2.26745 A16 2.09693 0.00507 0.00000 0.00371 0.00371 2.10064 A17 2.10666 -0.00080 0.00000 -0.00058 -0.00058 2.10608 A18 1.84209 0.00585 0.00000 0.00428 0.00428 1.84636 A19 1.83443 0.00578 0.00000 0.00423 0.00423 1.83865 A20 1.83218 0.00690 0.00000 0.00505 0.00505 1.83723 A21 1.84600 0.00498 0.00000 0.00364 0.00364 1.84964 A22 1.84399 0.00584 0.00000 0.00427 0.00427 1.84826 A23 2.11257 -0.01541 0.00000 -0.01127 -0.01127 2.10129 A24 1.87771 -0.01295 0.00000 -0.00930 -0.00929 1.86842 A25 2.05110 -0.00993 0.00000 -0.00722 -0.00721 2.04389 A26 2.14344 -0.02090 0.00000 -0.01380 -0.01378 2.12967 A27 2.09357 -0.00249 0.00000 -0.00117 -0.00114 2.09242 A28 2.04526 0.02336 0.00000 0.01496 0.01490 2.06016 A29 2.12708 0.02057 0.00000 0.01603 0.01611 2.14320 A30 2.08302 -0.01409 0.00000 -0.01079 -0.01084 2.07218 A31 2.07306 -0.00649 0.00000 -0.00524 -0.00528 2.06778 A32 1.96745 -0.00597 0.00000 -0.00419 -0.00419 1.96326 A33 1.91713 0.00128 0.00000 0.00080 0.00079 1.91792 A34 1.91618 0.00375 0.00000 0.00279 0.00279 1.91898 A35 1.88924 -0.00037 0.00000 -0.00041 -0.00041 1.88883 A36 1.87873 0.00229 0.00000 0.00167 0.00167 1.88040 A37 1.89330 -0.00088 0.00000 -0.00060 -0.00060 1.89270 A38 1.87798 -0.01242 0.00000 -0.00911 -0.00910 1.86888 A39 1.98733 -0.00053 0.00000 -0.00046 -0.00045 1.98688 A40 1.89802 0.00722 0.00000 0.00543 0.00544 1.90346 A41 1.91499 0.00815 0.00000 0.00556 0.00556 1.92055 A42 1.87032 0.00367 0.00000 0.00297 0.00298 1.87330 A43 1.91141 -0.00584 0.00000 -0.00420 -0.00420 1.90721 A44 1.91728 -0.00333 0.00000 -0.00233 -0.00232 1.91497 A45 1.82103 0.00799 0.00000 0.00574 0.00574 1.82677 A46 1.84308 0.00360 0.00000 0.00293 0.00291 1.84598 A47 2.09301 -0.00644 0.00000 -0.00472 -0.00472 2.08829 A48 1.93908 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1.96715 A67 1.90093 0.00134 0.00000 0.00087 0.00086 1.90179 A68 1.94631 0.00934 0.00000 0.00679 0.00678 1.95309 A69 2.00609 -0.00756 0.00000 -0.00571 -0.00570 2.00039 A70 1.86370 0.00381 0.00000 0.00317 0.00316 1.86686 A71 1.83037 -0.00510 0.00000 -0.00361 -0.00361 1.82676 A72 1.92265 -0.00183 0.00000 -0.00140 -0.00141 1.92125 A73 1.89437 0.00113 0.00000 0.00058 0.00057 1.89494 A74 1.91023 0.00135 0.00000 0.00100 0.00100 1.91123 A75 1.93251 -0.00551 0.00000 -0.00422 -0.00422 1.92829 A76 1.84580 0.00607 0.00000 0.00481 0.00480 1.85060 A77 1.94719 0.00051 0.00000 0.00043 0.00042 1.94762 A78 1.90665 0.00103 0.00000 0.00074 0.00074 1.90739 A79 1.91861 -0.00310 0.00000 -0.00249 -0.00248 1.91613 A80 1.89179 -0.00685 0.00000 -0.00529 -0.00529 1.88651 A81 1.91373 0.00292 0.00000 0.00208 0.00208 1.91581 A82 1.84351 0.00609 0.00000 0.00487 0.00487 1.84838 A83 1.96234 -0.00099 0.00000 -0.00063 -0.00063 1.96171 A84 1.91330 0.00002 0.00000 -0.00006 -0.00005 1.91324 A85 1.93491 -0.00090 0.00000 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2.04376 0.01371 0.00000 0.00876 0.00873 2.05249 A105 2.12163 -0.00954 0.00000 -0.00635 -0.00633 2.11530 A106 2.11779 -0.00416 0.00000 -0.00241 -0.00239 2.11539 D1 -1.01395 0.02145 0.00000 0.01588 0.01580 -0.99815 D2 1.15999 -0.03253 0.00000 -0.02426 -0.02422 1.13577 D3 -3.08940 0.00420 0.00000 0.00292 0.00297 -3.08644 D4 2.87725 -0.01760 0.00000 -0.01342 -0.01318 2.86406 D5 0.73379 0.02271 0.00000 0.01725 0.01702 0.75081 D6 -1.36376 -0.00335 0.00000 -0.00243 -0.00243 -1.36620 D7 0.80724 0.02634 0.00000 0.01969 0.01964 0.82689 D8 2.97131 -0.02423 0.00000 -0.01820 -0.01807 2.95324 D9 -1.20338 -0.00277 0.00000 -0.00202 -0.00210 -1.20548 D10 2.76396 -0.01285 0.00000 -0.00965 -0.00955 2.75441 D11 0.67240 0.01402 0.00000 0.01065 0.01056 0.68295 D12 -1.46681 0.00333 0.00000 0.00256 0.00256 -1.46424 D13 -0.83571 0.02124 0.00000 0.01560 0.01561 -0.82010 D14 1.30258 -0.02774 0.00000 -0.02031 -0.02033 1.28225 D15 -2.91555 0.00782 0.00000 0.00576 0.00576 -2.90979 D16 2.90493 -0.00982 0.00000 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D90 -3.04756 -0.00284 0.00000 -0.00206 -0.00207 -3.04962 D91 -3.03984 0.00327 0.00000 0.00244 0.00244 -3.03740 D92 1.09385 -0.00103 0.00000 -0.00068 -0.00069 1.09317 D93 -0.99922 0.00294 0.00000 0.00233 0.00233 -0.99689 D94 2.47476 -0.00127 0.00000 -0.00113 -0.00112 2.47364 D95 0.32300 0.00478 0.00000 0.00352 0.00353 0.32653 D96 -1.73101 0.00610 0.00000 0.00467 0.00468 -1.72634 D97 -1.65346 -0.00329 0.00000 -0.00256 -0.00256 -1.65602 D98 2.47797 0.00276 0.00000 0.00209 0.00209 2.48006 D99 0.42395 0.00408 0.00000 0.00324 0.00324 0.42719 D100 0.54047 -0.00968 0.00000 -0.00762 -0.00763 0.53285 D101 -1.61128 -0.00363 0.00000 -0.00297 -0.00298 -1.61426 D102 2.61789 -0.00231 0.00000 -0.00182 -0.00183 2.61605 D103 -2.67244 0.00344 0.00000 0.00281 0.00281 -2.66963 D104 -0.49068 -0.00367 0.00000 -0.00256 -0.00256 -0.49324 D105 1.54458 -0.00600 0.00000 -0.00452 -0.00452 1.54006 D106 1.48051 0.00935 0.00000 0.00714 0.00715 1.48766 D107 -2.62091 0.00225 0.00000 0.00178 0.00177 -2.61913 D108 -0.58565 -0.00009 0.00000 -0.00019 -0.00018 -0.58583 D109 -0.64589 0.00708 0.00000 0.00547 0.00548 -0.64042 D110 1.53588 -0.00003 0.00000 0.00011 0.00010 1.53598 D111 -2.71205 -0.00237 0.00000 -0.00185 -0.00185 -2.71391 D112 2.91032 0.00944 0.00000 0.00728 0.00729 2.91762 D113 -1.22795 0.00373 0.00000 0.00292 0.00292 -1.22503 D114 0.89694 0.00086 0.00000 0.00057 0.00057 0.89751 D115 -1.24391 0.00485 0.00000 0.00385 0.00384 -1.24007 D116 0.90101 -0.00086 0.00000 -0.00052 -0.00053 0.90048 D117 3.02589 -0.00374 0.00000 -0.00287 -0.00288 3.02301 D118 0.86415 0.00158 0.00000 0.00120 0.00120 0.86536 D119 3.00907 -0.00413 0.00000 -0.00316 -0.00317 3.00590 D120 -1.14924 -0.00701 0.00000 -0.00551 -0.00551 -1.15475 D121 0.09695 0.00483 0.00000 0.00372 0.00372 0.10067 D122 -2.04665 0.00139 0.00000 0.00127 0.00127 -2.04539 D123 2.18192 0.00561 0.00000 0.00449 0.00449 2.18640 D124 2.24508 0.00171 0.00000 0.00114 0.00115 2.24622 D125 0.10148 -0.00173 0.00000 -0.00131 -0.00131 0.10017 D126 -1.95314 0.00249 0.00000 0.00191 0.00191 -1.95122 D127 -1.93695 -0.00246 0.00000 -0.00210 -0.00210 -1.93904 D128 2.20264 -0.00591 0.00000 -0.00454 -0.00455 2.19809 D129 0.14802 -0.00168 0.00000 -0.00133 -0.00133 0.14669 D130 -2.88788 -0.00076 0.00000 -0.00069 -0.00069 -2.88857 D131 1.27691 0.00090 0.00000 0.00072 0.00072 1.27763 D132 -0.88375 0.00274 0.00000 0.00217 0.00217 -0.88158 D133 1.26316 0.00104 0.00000 0.00070 0.00071 1.26387 D134 -0.85524 0.00270 0.00000 0.00212 0.00211 -0.85312 D135 -3.01589 0.00455 0.00000 0.00356 0.00356 -3.01233 D136 -0.85479 0.00152 0.00000 0.00119 0.00119 -0.85360 D137 -2.97319 0.00318 0.00000 0.00260 0.00260 -2.97059 D138 1.14934 0.00502 0.00000 0.00404 0.00405 1.15339 D139 -1.25808 0.00661 0.00000 0.00506 0.00506 -1.25302 D140 2.77003 0.00608 0.00000 0.00467 0.00467 2.77470 D141 0.73461 0.00242 0.00000 0.00175 0.00175 0.73636 D142 0.84774 -0.00069 0.00000 -0.00061 -0.00062 0.84712 D143 -1.40733 -0.00122 0.00000 -0.00101 -0.00101 -1.40834 D144 2.84043 -0.00488 0.00000 -0.00393 -0.00393 2.83650 D145 2.99633 -0.00205 0.00000 -0.00170 -0.00170 2.99463 D146 0.74126 -0.00258 0.00000 -0.00209 -0.00209 0.73917 D147 -1.29416 -0.00624 0.00000 -0.00501 -0.00501 -1.29917 D148 0.93650 -0.00557 0.00000 -0.00435 -0.00435 0.93215 D149 -2.21166 -0.00712 0.00000 -0.00562 -0.00562 -2.21727 D150 -3.10356 -0.00163 0.00000 -0.00146 -0.00147 -3.10503 D151 0.03147 -0.00319 0.00000 -0.00274 -0.00273 0.02874 D152 -1.04281 -0.00001 0.00000 -0.00010 -0.00011 -1.04291 D153 2.09222 -0.00157 0.00000 -0.00137 -0.00137 2.09085 D154 3.12721 -0.00062 0.00000 -0.00043 -0.00043 3.12678 D155 -0.01851 0.00009 0.00000 0.00006 0.00006 -0.01844 D156 -0.01942 0.00001 0.00000 0.00002 0.00003 -0.01940 D157 3.11804 0.00072 0.00000 0.00052 0.00052 3.11856 D158 0.01382 0.00015 0.00000 0.00001 0.00000 0.01382 D159 -3.12366 -0.00055 0.00000 -0.00048 -0.00048 -3.12414 D160 3.14089 0.00078 0.00000 0.00050 0.00050 3.14140 D161 0.00341 0.00008 0.00000 0.00002 0.00002 0.00344 Item Value Threshold Converged? Maximum Force 0.205428 0.002500 NO RMS Force 0.032363 0.001667 NO Maximum Displacement 0.187973 0.010000 NO RMS Displacement 0.054946 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.665077 -2.863577 -0.874847 2 15 0 1.540305 -0.529428 -2.034989 3 8 0 1.666808 -1.834950 -1.303831 4 8 0 -0.377720 -2.241588 -0.002016 5 8 0 2.759024 0.271128 -1.687129 6 8 0 0.053675 -3.479244 -2.082191 7 8 0 0.330215 0.223978 -1.606551 8 8 0 2.098012 2.580029 -0.227304 9 8 0 -5.233971 -0.759396 2.946002 10 8 0 -3.818366 -3.053507 2.727472 11 8 0 3.348671 0.520457 2.560689 12 8 0 4.517353 3.599096 0.973411 13 8 0 6.772823 -0.530611 0.105947 14 8 0 -2.696426 -0.531743 0.464415 15 8 0 4.602946 1.132361 -0.727464 16 8 0 1.398437 -3.881140 -0.131878 17 8 0 1.510519 -0.737896 -3.474629 18 8 0 6.045796 -0.197439 2.067529 19 8 0 -5.180319 -0.114356 -1.239099 20 8 0 -5.651255 4.210557 -1.820596 21 7 0 -4.249876 1.220495 0.374032 22 7 0 -5.450965 2.035025 -1.450652 23 6 0 -1.593621 -2.738918 0.346340 24 6 0 3.333805 0.503264 -0.478042 25 6 0 -3.742649 0.149083 1.173819 26 6 0 -2.422040 -1.741047 1.179961 27 6 0 2.476764 1.389976 0.463994 28 6 0 -4.700829 -0.981240 1.641755 29 6 0 -3.833163 -2.255165 1.546258 30 6 0 3.255576 1.702467 1.765339 31 6 0 4.667181 2.265578 1.463712 32 6 0 5.440356 1.403134 0.418990 33 6 0 6.101183 0.180004 0.905437 34 6 0 -4.961159 0.997184 -0.763006 35 6 0 -5.196870 3.305126 -1.122763 36 6 0 -3.977905 2.506871 0.714721 37 6 0 -4.419571 3.565989 -0.002178 38 1 0 0.579022 -3.763825 -2.770255 39 1 0 0.229617 1.103629 -1.822543 40 1 0 1.520827 3.072681 0.388093 41 1 0 -5.830970 0.008886 2.854156 42 1 0 -3.216094 -3.797458 2.527857 43 1 0 2.434247 0.186842 2.655119 44 1 0 5.423662 3.936408 0.834051 45 1 0 6.851715 -0.290233 -0.770928 46 1 0 -6.003881 1.861525 -2.217467 47 1 0 -1.467169 -3.654842 0.934621 48 1 0 -2.169835 -2.981532 -0.553123 49 1 0 3.535940 -0.457505 0.013211 50 1 0 -3.279007 0.531884 2.095310 51 1 0 -1.857932 -1.499474 2.091424 52 1 0 1.550223 0.869189 0.728878 53 1 0 -5.569847 -1.094019 0.989988 54 1 0 -4.225270 -2.884856 0.739667 55 1 0 2.688169 2.424445 2.361876 56 1 0 5.235418 2.350534 2.394642 57 1 0 6.259651 2.022335 0.037994 58 1 0 -3.408064 2.721293 1.534368 59 1 0 -4.187381 4.520784 0.268708 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1285550 0.0514161 0.0458231 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5159.3937542195 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2730.98347321 A.U. after 12 cycles Convg = 0.9241D-08 -V/T = 2.0062 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.126323859 RMS 0.020649955 Step number 2 out of a maximum of 338 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 0.00287 0.00430 0.00479 0.00998 Eigenvalues --- 0.01169 0.01314 0.01319 0.01323 0.01328 Eigenvalues --- 0.01331 0.01341 0.01347 0.01932 0.01996 Eigenvalues --- 0.02432 0.02472 0.02512 0.02568 0.02614 Eigenvalues --- 0.02663 0.02665 0.02740 0.02805 0.02858 Eigenvalues --- 0.02895 0.02987 0.03225 0.03492 0.04000 Eigenvalues --- 0.04178 0.04352 0.04496 0.04575 0.04724 Eigenvalues --- 0.04925 0.04966 0.04977 0.04995 0.05064 Eigenvalues --- 0.05256 0.05269 0.05283 0.05318 0.05417 Eigenvalues --- 0.05439 0.05473 0.05510 0.05649 0.06040 Eigenvalues --- 0.06097 0.06116 0.06358 0.06617 0.06809 Eigenvalues --- 0.07118 0.07412 0.07889 0.08213 0.09000 Eigenvalues --- 0.09445 0.10479 0.10729 0.11248 0.11785 Eigenvalues --- 0.12906 0.13323 0.13542 0.14061 0.14679 Eigenvalues --- 0.14795 0.15011 0.15339 0.15669 0.15807 Eigenvalues --- 0.15905 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16035 0.16755 0.17011 0.17306 0.18935 Eigenvalues --- 0.19588 0.19862 0.20118 0.20776 0.22104 Eigenvalues --- 0.22272 0.22372 0.22593 0.22656 0.22687 Eigenvalues --- 0.23469 0.24589 0.24908 0.24972 0.24997 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25474 Eigenvalues --- 0.25621 0.25744 0.26691 0.26895 0.26910 Eigenvalues --- 0.27015 0.27714 0.27892 0.33616 0.33936 Eigenvalues --- 0.34033 0.34241 0.34281 0.34312 0.34410 Eigenvalues --- 0.34436 0.34438 0.34464 0.34600 0.37055 Eigenvalues --- 0.37274 0.37779 0.37789 0.38056 0.41198 Eigenvalues --- 0.41256 0.41298 0.41380 0.41489 0.41558 Eigenvalues --- 0.48495 0.48821 0.49268 0.51045 0.51190 Eigenvalues --- 0.51217 0.51348 0.51373 0.51392 0.54441 Eigenvalues --- 0.55909 0.56201 0.57500 0.61026 0.62249 Eigenvalues --- 0.63435 0.77006 0.77151 0.79488 0.80692 Eigenvalues --- 0.91520 0.92289 0.93144 0.94089 0.94636 Eigenvalues --- 0.95033 0.96872 0.97280 0.98183 1.00569 Eigenvalues --- 1.014491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 2.78713 -1.78713 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.207 Iteration 1 RMS(Cart)= 0.11861467 RMS(Int)= 0.00233515 Iteration 2 RMS(Cart)= 0.00529523 RMS(Int)= 0.00016372 Iteration 3 RMS(Cart)= 0.00000903 RMS(Int)= 0.00016368 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016368 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83179 0.12632 0.03489 -0.00211 0.03279 2.86458 R2 2.82584 0.08926 0.02420 0.00085 0.02505 2.85089 R3 2.80962 0.11073 0.02968 -0.00040 0.02928 2.83890 R4 2.75489 0.03813 0.01205 -0.00428 0.00777 2.76266 R5 2.83773 0.11537 0.03183 -0.00081 0.03102 2.86875 R6 2.83281 0.09849 0.02748 -0.00097 0.02652 2.85933 R7 2.81277 0.10829 0.02905 -0.00011 0.02894 2.84171 R8 2.74948 0.03550 0.01088 -0.00329 0.00759 2.75707 R9 2.56829 0.05019 0.01471 0.00509 0.01979 2.58809 R10 2.56763 0.03514 0.01023 0.00410 0.01433 2.58196 R11 1.72205 0.06805 0.02230 -0.00571 0.01659 1.73864 R12 1.72220 0.06760 0.02214 -0.00562 0.01652 1.73872 R13 2.69746 -0.00144 -0.00029 -0.00087 -0.00116 2.69630 R14 1.84629 -0.00692 -0.00205 -0.00095 -0.00300 1.84329 R15 2.69544 -0.00100 -0.00012 -0.00090 -0.00103 2.69441 R16 1.84682 -0.00685 -0.00201 -0.00100 -0.00301 1.84381 R17 2.69432 -0.00156 -0.00020 -0.00139 -0.00159 2.69274 R18 1.84772 -0.00761 -0.00225 -0.00108 -0.00333 1.84439 R19 2.69801 -0.00134 -0.00029 -0.00072 -0.00102 2.69699 R20 1.84806 -0.00687 -0.00203 -0.00097 -0.00300 1.84506 R21 2.69981 0.00010 0.00009 -0.00020 -0.00011 2.69969 R22 1.84633 -0.00710 -0.00211 -0.00097 -0.00307 1.84325 R23 2.38679 0.08989 0.02620 -0.00371 0.02248 2.40927 R24 1.72464 0.06937 0.02273 -0.00577 0.01697 1.74161 R25 2.71316 -0.00281 -0.00080 -0.00235 -0.00316 2.71000 R26 2.70549 -0.00444 -0.00129 -0.00213 -0.00342 2.70207 R27 2.71798 -0.01381 -0.00375 -0.00747 -0.01111 2.70688 R28 2.73125 -0.00800 -0.00221 -0.00460 -0.00681 2.72443 R29 2.31134 -0.00717 0.00116 -0.00695 -0.00580 2.30554 R30 2.32230 0.00457 0.00387 -0.00591 -0.00204 2.32026 R31 2.32463 0.01101 0.00581 -0.00635 -0.00053 2.32409 R32 2.70228 0.00720 0.00192 0.00258 0.00449 2.70678 R33 2.56937 0.03501 0.01049 0.00317 0.01366 2.58303 R34 2.56669 0.02985 0.00960 -0.00014 0.00943 2.57612 R35 2.52820 0.04928 0.01621 -0.00111 0.01514 2.54333 R36 2.52491 0.06015 0.01873 0.00114 0.01991 2.54482 R37 1.81632 0.05323 0.01745 -0.00118 0.01627 1.83259 R38 2.91346 -0.01316 -0.00374 -0.00733 -0.01108 2.90238 R39 2.07094 0.00240 0.00086 0.00014 0.00101 2.07194 R40 2.07002 0.00177 0.00071 -0.00023 0.00049 2.07051 R41 2.93255 -0.00944 -0.00276 -0.00799 -0.01066 2.92189 R42 2.07463 0.00191 0.00069 0.00013 0.00082 2.07544 R43 2.93650 -0.00157 -0.00046 -0.00005 -0.00049 2.93601 R44 2.07926 -0.00062 -0.00021 -0.00011 -0.00031 2.07894 R45 2.92130 0.00020 0.00003 0.00041 0.00044 2.92174 R46 2.07641 0.00252 0.00075 0.00088 0.00163 2.07804 R47 2.92615 -0.00348 -0.00107 0.00054 -0.00053 2.92562 R48 2.06997 0.00531 0.00163 0.00159 0.00322 2.07319 R49 2.91829 -0.00444 -0.00149 0.00100 -0.00049 2.91781 R50 2.06380 0.00039 0.00018 -0.00018 0.00000 2.06380 R51 2.07082 0.00196 0.00058 0.00070 0.00127 2.07210 R52 2.92798 -0.01162 -0.00358 -0.00165 -0.00535 2.92262 R53 2.06928 0.00406 0.00122 0.00133 0.00255 2.07183 R54 2.94764 -0.00832 -0.00249 -0.00158 -0.00416 2.94348 R55 2.06728 0.00164 0.00047 0.00063 0.00110 2.06838 R56 2.78334 0.03540 0.01071 0.00965 0.02035 2.80369 R57 2.06993 0.00385 0.00128 0.00070 0.00198 2.07191 R58 2.62390 0.05506 0.01755 0.00316 0.02071 2.64461 R59 2.55689 0.00593 0.00275 -0.00330 -0.00058 2.55631 R60 1.92948 0.05353 0.01761 0.00270 0.02031 1.94979 R61 1.92616 0.05153 0.01688 0.00279 0.01967 1.94583 A1 1.92596 -0.01960 -0.00629 -0.02158 -0.02884 1.89712 A2 1.90358 -0.00444 -0.00096 -0.01546 -0.01763 1.88594 A3 1.86371 0.01121 0.00387 0.01399 0.01802 1.88173 A4 1.93848 -0.02519 -0.00787 -0.02366 -0.03245 1.90603 A5 1.92161 0.01705 0.00488 0.02294 0.02814 1.94974 A6 1.90888 0.02263 0.00717 0.02535 0.03268 1.94157 A7 1.85752 -0.00434 -0.00084 -0.01489 -0.01642 1.84110 A8 1.94807 -0.03284 -0.01030 -0.02788 -0.03859 1.90948 A9 1.93792 0.00829 0.00202 0.01400 0.01628 1.95419 A10 1.90058 -0.00324 -0.00082 -0.00949 -0.01112 1.88946 A11 1.89945 0.01004 0.00324 0.01530 0.01848 1.91793 A12 1.91845 0.02191 0.00683 0.02228 0.02921 1.94766 A13 2.31834 0.02426 0.01002 -0.00221 0.00781 2.32615 A14 2.24118 -0.00369 0.00071 -0.01261 -0.01190 2.22928 A15 2.26745 0.00758 0.00421 -0.00696 -0.00275 2.26470 A16 2.10064 -0.00146 0.00137 -0.01689 -0.01552 2.08511 A17 2.10608 -0.00688 -0.00022 -0.02291 -0.02312 2.08295 A18 1.84636 0.00512 0.00158 0.00498 0.00656 1.85292 A19 1.83865 0.00495 0.00156 0.00452 0.00608 1.84473 A20 1.83723 0.00612 0.00186 0.00615 0.00802 1.84524 A21 1.84964 0.00458 0.00134 0.00505 0.00639 1.85604 A22 1.84826 0.00529 0.00158 0.00561 0.00719 1.85545 A23 2.10129 -0.01884 -0.00416 -0.03236 -0.03652 2.06478 A24 1.86842 -0.01058 -0.00343 -0.00340 -0.00689 1.86153 A25 2.04389 -0.00864 -0.00266 -0.00489 -0.00769 2.03620 A26 2.12967 -0.01559 -0.00509 -0.00534 -0.01041 2.11926 A27 2.09242 -0.00108 -0.00042 0.00102 0.00061 2.09304 A28 2.06016 0.01665 0.00550 0.00414 0.00961 2.06977 A29 2.14320 0.01845 0.00595 0.01302 0.01904 2.16224 A30 2.07218 -0.01242 -0.00400 -0.00926 -0.01330 2.05888 A31 2.06778 -0.00604 -0.00195 -0.00377 -0.00576 2.06201 A32 1.96326 -0.00625 -0.00155 -0.00722 -0.00878 1.95448 A33 1.91792 0.00076 0.00029 -0.00584 -0.00558 1.91235 A34 1.91898 0.00288 0.00103 0.00231 0.00337 1.92235 A35 1.88883 0.00048 -0.00015 0.00067 0.00046 1.88929 A36 1.88040 0.00309 0.00062 0.00825 0.00887 1.88927 A37 1.89270 -0.00082 -0.00022 0.00238 0.00214 1.89484 A38 1.86888 -0.01118 -0.00336 -0.01828 -0.02168 1.84720 A39 1.98688 -0.00071 -0.00017 -0.00623 -0.00647 1.98040 A40 1.90346 0.00590 0.00201 0.00666 0.00874 1.91220 A41 1.92055 0.00723 0.00205 -0.00122 0.00057 1.92113 A42 1.87330 0.00382 0.00110 0.01817 0.01934 1.89264 A43 1.90721 -0.00477 -0.00155 0.00222 0.00065 1.90786 A44 1.91497 -0.00245 -0.00086 -0.00121 -0.00197 1.91299 A45 1.82677 0.00666 0.00212 0.01009 0.01219 1.83896 A46 1.84598 0.00339 0.00107 0.01609 0.01705 1.86303 A47 2.08829 -0.00557 -0.00174 -0.00767 -0.00947 2.07882 A48 1.93607 -0.00368 -0.00111 -0.01567 -0.01682 1.91925 A49 1.83455 0.00330 0.00105 0.00283 0.00363 1.83817 A50 1.95999 -0.00740 -0.00241 -0.00877 -0.01116 1.94884 A51 1.79712 0.00781 0.00249 0.00720 0.00965 1.80677 A52 1.90421 0.00046 0.00015 0.00670 0.00688 1.91110 A53 1.98598 -0.00200 -0.00055 -0.00300 -0.00356 1.98242 A54 1.89121 0.00471 0.00142 0.00484 0.00625 1.89746 A55 1.92325 -0.00369 -0.00113 -0.00681 -0.00793 1.91532 A56 1.90596 -0.00433 -0.00152 -0.00458 -0.00610 1.89986 A57 1.95219 0.00812 0.00256 0.00912 0.01170 1.96389 A58 1.86403 0.00208 0.00068 0.01261 0.01325 1.87728 A59 1.92592 -0.00556 -0.00155 -0.00270 -0.00434 1.92159 A60 1.92014 0.00021 0.00005 -0.00923 -0.00915 1.91099 A61 1.89458 -0.00027 -0.00013 -0.00506 -0.00531 1.88927 A62 1.97435 0.00015 0.00007 -0.00720 -0.00725 1.96711 A63 1.97670 -0.00350 -0.00110 -0.00968 -0.01081 1.96589 A64 1.83831 0.00675 0.00209 0.02329 0.02543 1.86374 A65 1.80799 -0.00197 -0.00062 -0.00237 -0.00306 1.80493 A66 1.96715 -0.00286 -0.00088 -0.00593 -0.00677 1.96038 A67 1.90179 0.00107 0.00032 0.00080 0.00110 1.90289 A68 1.95309 0.00796 0.00250 0.00482 0.00726 1.96035 A69 2.00039 -0.00670 -0.00210 -0.01344 -0.01551 1.98488 A70 1.86686 0.00374 0.00117 0.01546 0.01659 1.88346 A71 1.82676 -0.00434 -0.00133 -0.00189 -0.00322 1.82354 A72 1.92125 -0.00168 -0.00052 -0.00245 -0.00307 1.91818 A73 1.89494 0.00075 0.00021 -0.00317 -0.00294 1.89200 A74 1.91123 0.00103 0.00037 0.00001 0.00050 1.91173 A75 1.92829 -0.00489 -0.00156 -0.00975 -0.01127 1.91702 A76 1.85060 0.00566 0.00177 0.01679 0.01847 1.86907 A77 1.94762 0.00039 0.00016 0.00945 0.00934 1.95696 A78 1.90739 0.00096 0.00027 -0.00439 -0.00405 1.90334 A79 1.91613 -0.00285 -0.00092 -0.01180 -0.01256 1.90357 A80 1.88651 -0.00632 -0.00195 -0.00974 -0.01155 1.87495 A81 1.91581 0.00256 0.00077 0.00204 0.00297 1.91878 A82 1.84838 0.00569 0.00180 0.01860 0.02032 1.86869 A83 1.96171 -0.00085 -0.00023 0.00724 0.00656 1.96826 A84 1.91324 0.00016 -0.00002 -0.00827 -0.00812 1.90513 A85 1.93416 -0.00097 -0.00028 -0.00923 -0.00941 1.92475 A86 1.92588 0.00596 0.00179 0.01244 0.01402 1.93990 A87 1.94588 -0.00055 -0.00018 -0.00085 -0.00097 1.94491 A88 1.83731 -0.00606 -0.00192 -0.01614 -0.01798 1.81933 A89 2.04918 -0.00504 -0.00149 -0.00157 -0.00304 2.04614 A90 1.86623 0.00122 0.00026 0.00039 0.00078 1.86701 A91 1.82217 0.00406 0.00139 0.00298 0.00431 1.82647 A92 2.03966 0.02550 0.01021 -0.00047 0.00970 2.04936 A93 2.09065 -0.02480 -0.00805 -0.01050 -0.01858 2.07207 A94 2.15285 -0.00070 -0.00216 0.01088 0.00868 2.16154 A95 2.17224 -0.01156 -0.00468 0.00010 -0.00464 2.16759 A96 2.02332 0.03679 0.01278 0.01022 0.02294 2.04627 A97 2.08742 -0.02520 -0.00809 -0.01003 -0.01811 2.06931 A98 2.08313 0.01017 0.00367 0.00154 0.00519 2.08832 A99 2.12506 0.01497 0.00424 0.00930 0.01351 2.13857 A100 2.07499 -0.02514 -0.00791 -0.01083 -0.01870 2.05629 A101 2.14491 0.00438 0.00132 -0.00138 -0.00013 2.14478 A102 2.10831 -0.01615 -0.00478 -0.01444 -0.01919 2.08912 A103 2.02988 0.01178 0.00346 0.01586 0.01935 2.04923 A104 2.05249 0.01085 0.00322 0.00516 0.00835 2.06084 A105 2.11530 -0.00825 -0.00234 -0.00657 -0.00889 2.10641 A106 2.11539 -0.00260 -0.00088 0.00141 0.00054 2.11594 D1 -0.99815 0.01900 0.00583 0.01954 0.02492 -0.97323 D2 1.13577 -0.02789 -0.00894 -0.03395 -0.04251 1.09326 D3 -3.08644 0.00271 0.00110 -0.00440 -0.00324 -3.08968 D4 2.86406 -0.01564 -0.00487 -0.02349 -0.02762 2.83644 D5 0.75081 0.01991 0.00628 0.02628 0.03186 0.78268 D6 -1.36620 -0.00338 -0.00090 -0.00542 -0.00634 -1.37254 D7 0.82689 0.02220 0.00725 0.02370 0.03052 0.85741 D8 2.95324 -0.02156 -0.00667 -0.02891 -0.03505 2.91819 D9 -1.20548 -0.00143 -0.00078 0.00143 0.00055 -1.20494 D10 2.75441 -0.01184 -0.00352 -0.01670 -0.01977 2.73464 D11 0.68295 0.01289 0.00390 0.01932 0.02273 0.70569 D12 -1.46424 0.00211 0.00095 0.00039 0.00137 -1.46288 D13 -0.82010 0.01919 0.00576 0.02373 0.02934 -0.79076 D14 1.28225 -0.02407 -0.00750 -0.02306 -0.03045 1.25180 D15 -2.90979 0.00645 0.00213 0.00734 0.00951 -2.90028 D16 2.89751 -0.01020 -0.00274 -0.02039 -0.02263 2.87488 D17 0.85190 0.01646 0.00508 0.02017 0.02497 0.87687 D18 -1.22743 -0.00682 -0.00234 -0.00595 -0.00849 -1.23592 D19 -3.06533 -0.00224 -0.00069 -0.01053 -0.01119 -3.07652 D20 1.11229 0.00078 0.00033 -0.00251 -0.00221 1.11008 D21 -0.96971 -0.00046 -0.00021 -0.00325 -0.00346 -0.97317 D22 2.96895 0.00299 0.00095 0.03527 0.03614 3.00510 D23 -1.18757 0.00373 0.00104 0.01677 0.01788 -1.16969 D24 0.94714 0.00146 0.00041 0.02029 0.02071 0.96785 D25 3.08450 0.00313 0.00086 0.02925 0.03014 3.11464 D26 -1.06175 -0.00151 -0.00045 0.02872 0.02816 -1.03359 D27 1.00874 0.00403 0.00124 0.03554 0.03686 1.04560 D28 1.19270 0.00335 0.00105 0.02572 0.02673 1.21943 D29 -3.03988 -0.00156 -0.00048 0.01074 0.01032 -3.02956 D30 -0.96321 0.00215 0.00065 0.02136 0.02198 -0.94123 D31 -1.03648 -0.00438 -0.00135 -0.02361 -0.02503 -1.06151 D32 -3.11290 0.00014 0.00002 -0.01515 -0.01517 -3.12807 D33 1.06893 0.00070 0.00023 -0.01375 -0.01341 1.05552 D34 -0.91876 -0.00286 -0.00088 -0.00722 -0.00825 -0.92701 D35 -3.07076 -0.00078 -0.00028 -0.01260 -0.01281 -3.08357 D36 1.13719 0.00192 0.00060 -0.00312 -0.00245 1.13474 D37 3.09660 0.00058 0.00015 -0.01105 -0.01076 3.08584 D38 -1.04139 -0.00292 -0.00091 -0.00710 -0.00825 -1.04964 D39 1.04738 0.00057 0.00019 -0.00627 -0.00599 1.04138 D40 -3.13318 -0.00149 -0.00040 -0.00541 -0.00581 -3.13899 D41 0.00108 -0.00299 -0.00088 -0.01928 -0.02015 -0.01907 D42 -2.93830 0.00225 0.00074 0.01994 0.02065 -2.91764 D43 -0.67686 -0.00166 -0.00052 0.01656 0.01597 -0.66089 D44 1.25568 0.00598 0.00189 0.02996 0.03193 1.28761 D45 2.87962 -0.00001 0.00006 -0.01378 -0.01371 2.86592 D46 0.73625 0.00142 0.00043 -0.01001 -0.00950 0.72675 D47 -1.30651 0.00149 0.00040 -0.00878 -0.00839 -1.31490 D48 -3.07733 -0.00092 -0.00037 -0.00232 -0.00260 -3.07993 D49 1.03808 0.00274 0.00074 0.01798 0.01872 1.05680 D50 -1.03556 0.00220 0.00082 0.00531 0.00604 -1.02952 D51 -0.97249 0.00303 0.00086 0.01221 0.01312 -0.95937 D52 1.33745 0.00082 0.00021 0.02015 0.02042 1.35786 D53 -2.98018 0.00203 0.00072 0.01452 0.01538 -2.96479 D54 1.20057 0.00152 0.00052 0.00466 0.00522 1.20579 D55 -0.90950 -0.00128 -0.00032 -0.00237 -0.00265 -0.91215 D56 -3.04939 0.00201 0.00066 0.01433 0.01492 -3.03447 D57 -1.89372 0.00155 0.00051 0.00895 0.00948 -1.88424 D58 2.27939 -0.00125 -0.00034 0.00192 0.00162 2.28101 D59 0.13950 0.00204 0.00064 0.01862 0.01918 0.15869 D60 -0.06103 0.00302 0.00098 0.02050 0.02140 -0.03963 D61 3.10294 0.00076 0.00022 0.00471 0.00495 3.10790 D62 3.03410 0.00255 0.00085 0.01621 0.01697 3.05106 D63 -0.08511 0.00028 0.00009 0.00042 0.00052 -0.08459 D64 3.13443 0.00024 0.00010 -0.00211 -0.00208 3.13236 D65 0.00747 -0.00059 -0.00017 -0.00565 -0.00582 0.00165 D66 0.03828 0.00112 0.00036 0.00227 0.00260 0.04088 D67 -3.08868 0.00029 0.00009 -0.00127 -0.00115 -3.08983 D68 -3.03817 -0.00205 -0.00065 -0.01530 -0.01605 -3.05423 D69 0.08290 -0.00050 -0.00015 -0.00093 -0.00106 0.08184 D70 0.09501 -0.00248 -0.00078 -0.01745 -0.01831 0.07670 D71 -3.06710 -0.00093 -0.00028 -0.00307 -0.00331 -3.07041 D72 3.10814 -0.00004 -0.00002 0.00196 0.00194 3.11008 D73 -0.02898 -0.00057 -0.00018 -0.00069 -0.00089 -0.02987 D74 -0.02507 0.00042 0.00012 0.00413 0.00423 -0.02084 D75 3.12100 -0.00011 -0.00005 0.00147 0.00140 3.12240 D76 1.06944 0.00065 0.00017 0.07131 0.07146 1.14091 D77 3.10234 0.00419 0.00131 0.07242 0.07373 -3.10712 D78 -1.03514 0.00156 0.00054 0.06520 0.06572 -0.96942 D79 -3.09152 -0.00206 -0.00056 0.05980 0.05923 -3.03229 D80 -1.05862 0.00147 0.00058 0.06091 0.06149 -0.99713 D81 1.08708 -0.00116 -0.00020 0.05368 0.05348 1.14057 D82 -1.04834 -0.00113 -0.00058 0.06735 0.06678 -0.98156 D83 0.98456 0.00241 0.00056 0.06846 0.06904 1.05360 D84 3.13026 -0.00023 -0.00021 0.06123 0.06103 -3.09189 D85 -0.90476 0.00675 0.00223 0.01729 0.01951 -0.88525 D86 -3.05738 0.00314 0.00108 0.01071 0.01180 -3.04557 D87 1.13575 0.00685 0.00219 0.02456 0.02674 1.16249 D88 1.19305 -0.00290 -0.00072 -0.01135 -0.01209 1.18096 D89 -0.95957 -0.00650 -0.00188 -0.01793 -0.01980 -0.97937 D90 -3.04962 -0.00279 -0.00076 -0.00408 -0.00486 -3.05449 D91 -3.03740 0.00314 0.00090 0.01134 0.01222 -3.02519 D92 1.09317 -0.00046 -0.00025 0.00476 0.00451 1.09767 D93 -0.99689 0.00325 0.00086 0.01860 0.01944 -0.97745 D94 2.47364 -0.00149 -0.00041 -0.03226 -0.03265 2.44099 D95 0.32653 0.00403 0.00130 -0.01475 -0.01346 0.31307 D96 -1.72634 0.00534 0.00173 -0.01137 -0.00965 -1.73599 D97 -1.65602 -0.00293 -0.00094 -0.03054 -0.03148 -1.68750 D98 2.48006 0.00259 0.00077 -0.01303 -0.01229 2.46777 D99 0.42719 0.00390 0.00119 -0.00965 -0.00848 0.41871 D100 0.53285 -0.00912 -0.00282 -0.05507 -0.05791 0.47493 D101 -1.61426 -0.00360 -0.00110 -0.03756 -0.03872 -1.65299 D102 2.61605 -0.00229 -0.00068 -0.03418 -0.03492 2.58114 D103 -2.66963 0.00347 0.00104 0.01202 0.01307 -2.65656 D104 -0.49324 -0.00294 -0.00094 -0.00292 -0.00387 -0.49711 D105 1.54006 -0.00520 -0.00167 -0.00880 -0.01046 1.52961 D106 1.48766 0.00842 0.00264 0.01961 0.02227 1.50992 D107 -2.61913 0.00201 0.00065 0.00466 0.00532 -2.61381 D108 -0.58583 -0.00024 -0.00007 -0.00122 -0.00126 -0.58709 D109 -0.64042 0.00647 0.00202 0.02053 0.02254 -0.61788 D110 1.53598 0.00007 0.00004 0.00558 0.00559 1.54157 D111 -2.71391 -0.00219 -0.00068 -0.00030 -0.00099 -2.71490 D112 2.91762 0.00844 0.00269 -0.00590 -0.00320 2.91441 D113 -1.22503 0.00321 0.00108 -0.01191 -0.01088 -1.23591 D114 0.89751 0.00053 0.00021 -0.02357 -0.02337 0.87414 D115 -1.24007 0.00458 0.00142 -0.00739 -0.00605 -1.24612 D116 0.90048 -0.00066 -0.00020 -0.01340 -0.01373 0.88674 D117 3.02301 -0.00333 -0.00106 -0.02507 -0.02622 2.99679 D118 0.86536 0.00128 0.00044 -0.02357 -0.02311 0.84224 D119 3.00590 -0.00395 -0.00117 -0.02957 -0.03079 2.97511 D120 -1.15475 -0.00663 -0.00204 -0.04124 -0.04328 -1.19803 D121 0.10067 0.00444 0.00137 0.02265 0.02401 0.12468 D122 -2.04539 0.00162 0.00047 0.02612 0.02651 -2.01888 D123 2.18640 0.00544 0.00166 0.03142 0.03306 2.21946 D124 2.24622 0.00132 0.00042 0.00675 0.00719 2.25342 D125 0.10017 -0.00150 -0.00048 0.01023 0.00969 0.10986 D126 -1.95122 0.00232 0.00071 0.01552 0.01623 -1.93499 D127 -1.93904 -0.00254 -0.00077 -0.00102 -0.00178 -1.94082 D128 2.19809 -0.00537 -0.00168 0.00245 0.00072 2.19880 D129 0.14669 -0.00155 -0.00049 0.00775 0.00726 0.15396 D130 -2.88857 -0.00089 -0.00025 0.04404 0.04369 -2.84488 D131 1.27763 0.00075 0.00027 0.04353 0.04373 1.32136 D132 -0.88158 0.00248 0.00080 0.05642 0.05721 -0.82437 D133 1.26387 0.00096 0.00026 0.04436 0.04459 1.30846 D134 -0.85312 0.00260 0.00078 0.04385 0.04463 -0.80849 D135 -3.01233 0.00434 0.00132 0.05674 0.05811 -2.95422 D136 -0.85360 0.00143 0.00044 0.05171 0.05215 -0.80145 D137 -2.97059 0.00307 0.00096 0.05120 0.05219 -2.91840 D138 1.15339 0.00480 0.00149 0.06409 0.06566 1.21905 D139 -1.25302 0.00574 0.00187 -0.03569 -0.03384 -1.28685 D140 2.77470 0.00529 0.00172 -0.04514 -0.04340 2.73130 D141 0.73636 0.00225 0.00065 -0.04828 -0.04764 0.68872 D142 0.84712 -0.00106 -0.00023 -0.04185 -0.04211 0.80501 D143 -1.40834 -0.00152 -0.00037 -0.05130 -0.05168 -1.46002 D144 2.83650 -0.00456 -0.00145 -0.05445 -0.05592 2.78059 D145 2.99463 -0.00219 -0.00063 -0.05421 -0.05488 2.93975 D146 0.73917 -0.00265 -0.00077 -0.06366 -0.06445 0.67472 D147 -1.29917 -0.00569 -0.00185 -0.06680 -0.06868 -1.36786 D148 0.93215 -0.00537 -0.00161 -0.05576 -0.05727 0.87488 D149 -2.21727 -0.00685 -0.00207 -0.07063 -0.07260 -2.28987 D150 -3.10503 -0.00187 -0.00054 -0.03995 -0.04059 3.13757 D151 0.02874 -0.00336 -0.00101 -0.05482 -0.05593 -0.02719 D152 -1.04291 -0.00025 -0.00004 -0.03819 -0.03822 -1.08114 D153 2.09085 -0.00174 -0.00051 -0.05306 -0.05356 2.03729 D154 3.12678 -0.00050 -0.00016 -0.00042 -0.00059 3.12619 D155 -0.01844 0.00006 0.00002 0.00046 0.00047 -0.01797 D156 -0.01940 0.00003 0.00001 0.00227 0.00230 -0.01710 D157 3.11856 0.00059 0.00019 0.00316 0.00336 3.12193 D158 0.01382 -0.00003 0.00000 -0.00318 -0.00319 0.01063 D159 -3.12414 -0.00058 -0.00018 -0.00405 -0.00424 -3.12838 D160 3.14140 0.00054 0.00019 -0.00002 0.00018 3.14157 D161 0.00344 -0.00000 0.00001 -0.00089 -0.00087 0.00256 Item Value Threshold Converged? Maximum Force 0.126324 0.002500 NO RMS Force 0.020650 0.001667 NO Maximum Displacement 0.457857 0.010000 NO RMS Displacement 0.120612 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.696446 -2.844967 -0.903352 2 15 0 1.531037 -0.454277 -2.063381 3 8 0 1.684315 -1.785471 -1.349951 4 8 0 -0.337399 -2.198475 -0.015003 5 8 0 2.760609 0.346248 -1.693582 6 8 0 0.021307 -3.397251 -2.126470 7 8 0 0.322958 0.263401 -1.527838 8 8 0 2.055779 2.528999 -0.112518 9 8 0 -5.063902 -0.709960 3.077686 10 8 0 -3.659501 -2.970802 2.850903 11 8 0 3.433124 0.382512 2.554113 12 8 0 4.490377 3.570344 1.166519 13 8 0 6.821703 -0.407146 -0.136632 14 8 0 -2.693078 -0.510574 0.444646 15 8 0 4.581763 1.214867 -0.736647 16 8 0 1.443745 -3.883624 -0.196247 17 8 0 1.461185 -0.616121 -3.511671 18 8 0 6.269875 -0.195734 1.912109 19 8 0 -5.290406 -0.274452 -1.115089 20 8 0 -5.927185 4.031919 -1.901172 21 7 0 -4.310279 1.181921 0.361609 22 7 0 -5.630208 1.873992 -1.432189 23 6 0 -1.567689 -2.689047 0.333436 24 6 0 3.355725 0.521444 -0.476227 25 6 0 -3.724874 0.161932 1.179284 26 6 0 -2.365275 -1.689595 1.184235 27 6 0 2.491814 1.327319 0.521248 28 6 0 -4.630931 -0.966944 1.743723 29 6 0 -3.742345 -2.225344 1.639348 30 6 0 3.290811 1.597771 1.819436 31 6 0 4.684577 2.202535 1.530289 32 6 0 5.443058 1.453421 0.394628 33 6 0 6.194212 0.230755 0.771547 34 6 0 -5.075706 0.870544 -0.727209 35 6 0 -5.404863 3.178622 -1.185901 36 6 0 -4.058764 2.494945 0.628231 37 6 0 -4.571170 3.505700 -0.110501 38 1 0 0.531923 -3.663482 -2.844020 39 1 0 0.217101 1.160494 -1.702726 40 1 0 1.496917 2.992273 0.539025 41 1 0 -5.693246 0.032779 3.012451 42 1 0 -3.067488 -3.722640 2.658924 43 1 0 2.533222 0.019199 2.661166 44 1 0 5.380236 3.948706 1.038404 45 1 0 6.774593 -0.094404 -1.002286 46 1 0 -6.220141 1.642275 -2.166174 47 1 0 -1.444508 -3.611640 0.912917 48 1 0 -2.151382 -2.916933 -0.565371 49 1 0 3.596124 -0.457469 -0.040162 50 1 0 -3.243749 0.615438 2.058564 51 1 0 -1.764119 -1.416053 2.063452 52 1 0 1.597744 0.747728 0.782601 53 1 0 -5.530898 -1.115751 1.143195 54 1 0 -4.161190 -2.881823 0.867383 55 1 0 2.723405 2.291486 2.450963 56 1 0 5.276947 2.195870 2.450655 57 1 0 6.206570 2.141015 0.012042 58 1 0 -3.445469 2.747708 1.418523 59 1 0 -4.355057 4.488709 0.106860 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1307861 0.0502998 0.0455516 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5149.1707004295 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.03928236 A.U. after 12 cycles Convg = 0.7982D-08 -V/T = 2.0064 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.104093338 RMS 0.016933177 Step number 3 out of a maximum of 338 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 --- 0.00231 0.00286 0.00437 0.00481 0.00979 Eigenvalues --- 0.01175 0.01281 0.01314 0.01320 0.01324 Eigenvalues --- 0.01333 0.01340 0.01346 0.01939 0.01999 Eigenvalues --- 0.02411 0.02470 0.02512 0.02572 0.02622 Eigenvalues --- 0.02662 0.02665 0.02740 0.02806 0.02856 Eigenvalues --- 0.02891 0.02993 0.03257 0.03545 0.03989 Eigenvalues --- 0.04211 0.04353 0.04557 0.04594 0.04731 Eigenvalues --- 0.04981 0.05031 0.05044 0.05049 0.05199 Eigenvalues --- 0.05256 0.05268 0.05317 0.05352 0.05409 Eigenvalues --- 0.05438 0.05473 0.05477 0.05765 0.06013 Eigenvalues --- 0.06047 0.06060 0.06288 0.06511 0.06807 Eigenvalues --- 0.07070 0.07396 0.07850 0.08260 0.08891 Eigenvalues --- 0.09434 0.10516 0.10612 0.11291 0.11756 Eigenvalues --- 0.13496 0.13702 0.14006 0.14029 0.14642 Eigenvalues --- 0.14773 0.15153 0.15408 0.15427 0.15590 Eigenvalues --- 0.15657 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16013 Eigenvalues --- 0.16076 0.16822 0.17109 0.17401 0.18960 Eigenvalues --- 0.19615 0.19883 0.20051 0.20576 0.22082 Eigenvalues --- 0.22162 0.22365 0.22386 0.22431 0.22450 Eigenvalues --- 0.23432 0.24585 0.24735 0.24968 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25225 0.25491 Eigenvalues --- 0.25547 0.25733 0.26679 0.26872 0.26980 Eigenvalues --- 0.27025 0.27710 0.27873 0.33616 0.33937 Eigenvalues --- 0.34033 0.34240 0.34281 0.34312 0.34412 Eigenvalues --- 0.34436 0.34438 0.34465 0.34600 0.37064 Eigenvalues --- 0.37254 0.37729 0.37820 0.38078 0.41193 Eigenvalues --- 0.41222 0.41272 0.41332 0.41483 0.41544 Eigenvalues --- 0.48498 0.48834 0.49267 0.50910 0.51199 Eigenvalues --- 0.51217 0.51350 0.51374 0.51395 0.53802 Eigenvalues --- 0.55654 0.55939 0.57126 0.61005 0.62052 Eigenvalues --- 0.63190 0.73015 0.77010 0.77155 0.80378 Eigenvalues --- 0.91519 0.92256 0.93140 0.94093 0.94712 Eigenvalues --- 0.95025 0.96606 0.97165 0.98177 1.00606 Eigenvalues --- 1.026541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 5.09115 -4.09115 Cosine: 0.863 > 0.500 Length: 1.158 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.247 Iteration 1 RMS(Cart)= 0.13391757 RMS(Int)= 0.00377773 Iteration 2 RMS(Cart)= 0.00834032 RMS(Int)= 0.00031603 Iteration 3 RMS(Cart)= 0.00002373 RMS(Int)= 0.00031574 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00031574 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86458 0.10409 0.03308 0.01052 0.04361 2.90819 R2 2.85089 0.07415 0.02527 0.00884 0.03411 2.88500 R3 2.83890 0.09226 0.02954 0.01066 0.04020 2.87909 R4 2.76266 0.02707 0.00784 -0.00289 0.00495 2.76761 R5 2.86875 0.09581 0.03130 0.01095 0.04225 2.91100 R6 2.85933 0.08101 0.02675 0.00832 0.03507 2.89440 R7 2.84171 0.08979 0.02920 0.00997 0.03917 2.88088 R8 2.75707 0.02573 0.00766 -0.00191 0.00575 2.76282 R9 2.58809 0.04247 0.01997 0.00880 0.02877 2.61685 R10 2.58196 0.03006 0.01445 0.00708 0.02153 2.60349 R11 1.73864 0.05630 0.01674 0.00585 0.02259 1.76123 R12 1.73872 0.05616 0.01667 0.00620 0.02287 1.76159 R13 2.69630 -0.00238 -0.00117 -0.00400 -0.00518 2.69113 R14 1.84329 -0.00541 -0.00303 -0.00024 -0.00327 1.84002 R15 2.69441 -0.00216 -0.00104 -0.00435 -0.00539 2.68902 R16 1.84381 -0.00538 -0.00304 -0.00032 -0.00336 1.84045 R17 2.69274 -0.00301 -0.00160 -0.00568 -0.00728 2.68545 R18 1.84439 -0.00582 -0.00336 0.00005 -0.00331 1.84108 R19 2.69699 -0.00165 -0.00103 -0.00198 -0.00301 2.69398 R20 1.84506 -0.00555 -0.00303 -0.00071 -0.00374 1.84131 R21 2.69969 -0.00031 -0.00011 -0.00122 -0.00133 2.69836 R22 1.84325 -0.00563 -0.00310 -0.00046 -0.00357 1.83969 R23 2.40927 0.07455 0.02268 0.00791 0.03059 2.43987 R24 1.74161 0.05774 0.01712 0.00656 0.02368 1.76529 R25 2.71000 -0.00346 -0.00319 -0.00368 -0.00693 2.70308 R26 2.70207 -0.00328 -0.00345 0.00018 -0.00314 2.69893 R27 2.70688 -0.01132 -0.01120 0.00122 -0.00981 2.69707 R28 2.72443 -0.00609 -0.00687 0.00083 -0.00587 2.71857 R29 2.30554 -0.00580 -0.00585 -0.00158 -0.00743 2.29811 R30 2.32026 0.00214 -0.00206 -0.00273 -0.00479 2.31547 R31 2.32409 0.00649 -0.00054 -0.00348 -0.00402 2.32008 R32 2.70678 0.00745 0.00453 0.00603 0.01057 2.71734 R33 2.58303 0.02901 0.01378 0.00483 0.01861 2.60164 R34 2.57612 0.02400 0.00951 0.00187 0.01134 2.58746 R35 2.54333 0.03924 0.01527 0.00223 0.01755 2.56088 R36 2.54482 0.04953 0.02009 0.00634 0.02648 2.57130 R37 1.83259 0.04338 0.01641 0.00438 0.02079 1.85339 R38 2.90238 -0.01091 -0.01118 -0.00386 -0.01504 2.88734 R39 2.07194 0.00211 0.00101 0.00082 0.00184 2.07378 R40 2.07051 0.00111 0.00049 -0.00109 -0.00059 2.06991 R41 2.92189 -0.00688 -0.01076 0.00530 -0.00524 2.91665 R42 2.07544 0.00135 0.00083 -0.00055 0.00027 2.07572 R43 2.93601 -0.00055 -0.00050 0.00374 0.00315 2.93916 R44 2.07894 -0.00047 -0.00032 0.00004 -0.00028 2.07867 R45 2.92174 0.00017 0.00044 -0.00071 -0.00022 2.92152 R46 2.07804 0.00187 0.00164 -0.00024 0.00141 2.07945 R47 2.92562 -0.00291 -0.00053 -0.00164 -0.00233 2.92328 R48 2.07319 0.00418 0.00324 0.00032 0.00356 2.07675 R49 2.91781 -0.00248 -0.00049 0.00414 0.00362 2.92143 R50 2.06380 0.00008 0.00000 -0.00085 -0.00084 2.06296 R51 2.07210 0.00164 0.00129 0.00050 0.00178 2.07388 R52 2.92262 -0.01045 -0.00540 -0.01253 -0.01812 2.90450 R53 2.07183 0.00327 0.00257 0.00055 0.00312 2.07495 R54 2.94348 -0.00791 -0.00420 -0.01090 -0.01528 2.92820 R55 2.06838 0.00112 0.00111 -0.00046 0.00065 2.06903 R56 2.80369 0.02807 0.02053 0.00289 0.02342 2.82711 R57 2.07191 0.00288 0.00200 -0.00040 0.00160 2.07351 R58 2.64461 0.04487 0.02089 0.00555 0.02644 2.67105 R59 2.55631 0.00404 -0.00058 -0.00197 -0.00260 2.55371 R60 1.94979 0.04303 0.02049 0.00389 0.02438 1.97417 R61 1.94583 0.04162 0.01985 0.00429 0.02414 1.96997 A1 1.89712 -0.01573 -0.02910 0.00223 -0.02862 1.86850 A2 1.88594 -0.00394 -0.01779 0.00323 -0.01670 1.86924 A3 1.88173 0.00863 0.01818 -0.00065 0.01779 1.89952 A4 1.90603 -0.02099 -0.03274 -0.00455 -0.03888 1.86715 A5 1.94974 0.01355 0.02839 0.00072 0.02966 1.97940 A6 1.94157 0.01759 0.03297 -0.00072 0.03256 1.97413 A7 1.84110 -0.00300 -0.01656 0.00530 -0.01249 1.82862 A8 1.90948 -0.02581 -0.03894 0.00007 -0.03957 1.86991 A9 1.95419 0.00662 0.01642 0.00147 0.01831 1.97250 A10 1.88946 -0.00351 -0.01122 -0.00215 -0.01471 1.87475 A11 1.91793 0.00702 0.01864 -0.00470 0.01389 1.93182 A12 1.94766 0.01714 0.02947 0.00013 0.02983 1.97749 A13 2.32615 0.02142 0.00788 0.01018 0.01806 2.34422 A14 2.22928 -0.00412 -0.01201 -0.00898 -0.02098 2.20830 A15 2.26470 0.00585 -0.00277 -0.00258 -0.00535 2.25936 A16 2.08511 -0.00132 -0.01566 -0.00549 -0.02115 2.06396 A17 2.08295 -0.00648 -0.02333 -0.01341 -0.03674 2.04621 A18 1.85292 0.00396 0.00662 0.00012 0.00673 1.85966 A19 1.84473 0.00397 0.00613 0.00119 0.00732 1.85205 A20 1.84524 0.00489 0.00809 0.00141 0.00950 1.85474 A21 1.85604 0.00445 0.00645 0.00735 0.01380 1.86984 A22 1.85545 0.00452 0.00725 0.00356 0.01082 1.86626 A23 2.06478 -0.01548 -0.03684 -0.01111 -0.04796 2.01682 A24 1.86153 -0.00741 -0.00695 0.00905 0.00163 1.86316 A25 2.03620 -0.00725 -0.00776 -0.00191 -0.01000 2.02620 A26 2.11926 -0.01240 -0.01050 -0.00155 -0.01205 2.10721 A27 2.09304 -0.00076 0.00062 0.00051 0.00112 2.09416 A28 2.06977 0.01313 0.00969 0.00059 0.01019 2.07996 A29 2.16224 0.01480 0.01921 0.00367 0.02297 2.18522 A30 2.05888 -0.00993 -0.01342 -0.00234 -0.01581 2.04307 A31 2.06201 -0.00486 -0.00581 -0.00135 -0.00721 2.05480 A32 1.95448 -0.00516 -0.00886 -0.00270 -0.01157 1.94291 A33 1.91235 0.00096 -0.00563 0.00667 0.00102 1.91337 A34 1.92235 0.00217 0.00340 -0.00552 -0.00209 1.92025 A35 1.88929 0.00054 0.00047 0.00465 0.00505 1.89434 A36 1.88927 0.00225 0.00895 -0.00338 0.00554 1.89481 A37 1.89484 -0.00067 0.00216 0.00042 0.00254 1.89737 A38 1.84720 -0.00839 -0.02187 0.00680 -0.01500 1.83220 A39 1.98040 0.00038 -0.00653 0.00689 0.00030 1.98070 A40 1.91220 0.00414 0.00882 -0.00966 -0.00074 1.91146 A41 1.92113 0.00568 0.00058 0.00911 0.00942 1.93055 A42 1.89264 0.00270 0.01951 -0.00559 0.01388 1.90652 A43 1.90786 -0.00434 0.00066 -0.00767 -0.00712 1.90074 A44 1.91299 -0.00186 -0.00199 -0.00138 -0.00302 1.90998 A45 1.83896 0.00513 0.01230 0.00369 0.01557 1.85453 A46 1.86303 0.00247 0.01720 -0.00052 0.01652 1.87955 A47 2.07882 -0.00423 -0.00955 0.00076 -0.00871 2.07011 A48 1.91925 -0.00276 -0.01697 0.00052 -0.01660 1.90266 A49 1.83817 0.00229 0.00366 -0.00314 -0.00002 1.83815 A50 1.94884 -0.00549 -0.01125 0.00048 -0.01069 1.93815 A51 1.80677 0.00584 0.00973 -0.00212 0.00739 1.81416 A52 1.91110 0.00032 0.00694 0.00134 0.00842 1.91951 A53 1.98242 -0.00145 -0.00359 0.00049 -0.00301 1.97941 A54 1.89746 0.00355 0.00631 -0.00040 0.00586 1.90333 A55 1.91532 -0.00282 -0.00800 0.00022 -0.00776 1.90756 A56 1.89986 -0.00268 -0.00615 -0.00006 -0.00590 1.89396 A57 1.96389 0.00576 0.01180 -0.00628 0.00554 1.96943 A58 1.87728 0.00171 0.01337 0.00379 0.01703 1.89431 A59 1.92159 -0.00450 -0.00438 -0.00219 -0.00714 1.91445 A60 1.91099 -0.00010 -0.00923 0.00372 -0.00547 1.90552 A61 1.88927 -0.00011 -0.00536 0.00142 -0.00393 1.88534 A62 1.96711 0.00001 -0.00731 -0.00280 -0.01028 1.95683 A63 1.96589 -0.00243 -0.01091 -0.00026 -0.01109 1.95480 A64 1.86374 0.00505 0.02565 -0.00348 0.02218 1.88592 A65 1.80493 -0.00176 -0.00309 0.00104 -0.00265 1.80228 A66 1.96038 -0.00209 -0.00683 0.00187 -0.00470 1.95568 A67 1.90289 0.00088 0.00111 0.00412 0.00529 1.90817 A68 1.96035 0.00590 0.00732 -0.00168 0.00569 1.96605 A69 1.98488 -0.00482 -0.01565 0.00127 -0.01426 1.97062 A70 1.88346 0.00281 0.01674 -0.00083 0.01582 1.89928 A71 1.82354 -0.00340 -0.00325 -0.00107 -0.00462 1.81892 A72 1.91818 -0.00127 -0.00309 0.00025 -0.00301 1.91517 A73 1.89200 0.00049 -0.00297 0.00221 -0.00062 1.89138 A74 1.91173 0.00117 0.00050 0.00343 0.00365 1.91538 A75 1.91702 -0.00522 -0.01137 -0.01619 -0.02726 1.88976 A76 1.86907 0.00509 0.01864 0.01585 0.03419 1.90326 A77 1.95696 0.00108 0.00942 -0.01597 -0.00742 1.94954 A78 1.90334 0.00059 -0.00409 0.00929 0.00537 1.90871 A79 1.90357 -0.00249 -0.01267 0.00528 -0.00702 1.89655 A80 1.87495 -0.00458 -0.01165 0.00598 -0.00518 1.86978 A81 1.91878 0.00289 0.00300 0.01533 0.01825 1.93703 A82 1.86869 0.00444 0.02050 0.01480 0.03516 1.90385 A83 1.96826 -0.00187 0.00661 -0.03279 -0.02710 1.94116 A84 1.90513 0.00010 -0.00819 -0.00023 -0.00861 1.89652 A85 1.92475 -0.00072 -0.00950 -0.00055 -0.01039 1.91437 A86 1.93990 0.00611 0.01415 -0.00293 0.01042 1.95032 A87 1.94491 -0.00035 -0.00098 -0.00828 -0.00910 1.93582 A88 1.81933 -0.00489 -0.01814 0.01651 -0.00158 1.81775 A89 2.04614 -0.00625 -0.00307 -0.02119 -0.02414 2.02200 A90 1.86701 0.00113 0.00079 0.01103 0.01206 1.87908 A91 1.82647 0.00419 0.00434 0.01200 0.01637 1.84284 A92 2.04936 0.02330 0.00979 0.01535 0.02503 2.07439 A93 2.07207 -0.02072 -0.01874 -0.00726 -0.02610 2.04597 A94 2.16154 -0.00259 0.00876 -0.00737 0.00129 2.16283 A95 2.16759 -0.00887 -0.00469 0.00149 -0.00325 2.16434 A96 2.04627 0.02903 0.02315 0.00114 0.02423 2.07050 A97 2.06931 -0.02015 -0.01827 -0.00274 -0.02102 2.04829 A98 2.08832 0.00802 0.00524 0.00005 0.00526 2.09357 A99 2.13857 0.01225 0.01363 0.00396 0.01756 2.15614 A100 2.05629 -0.02028 -0.01886 -0.00401 -0.02282 2.03347 A101 2.14478 0.00387 -0.00013 0.00200 0.00178 2.14656 A102 2.08912 -0.01329 -0.01936 -0.00603 -0.02535 2.06377 A103 2.04923 0.00942 0.01953 0.00403 0.02360 2.07283 A104 2.06084 0.00865 0.00843 0.00123 0.00962 2.07046 A105 2.10641 -0.00671 -0.00897 -0.00255 -0.01150 2.09490 A106 2.11594 -0.00194 0.00055 0.00131 0.00187 2.11781 D1 -0.97323 0.01404 0.02515 -0.00872 0.01561 -0.95762 D2 1.09326 -0.02190 -0.04289 -0.01109 -0.05325 1.04001 D3 -3.08968 0.00176 -0.00327 -0.01050 -0.01368 -3.10336 D4 2.83644 -0.01119 -0.02787 0.00069 -0.02582 2.81062 D5 0.78268 0.01437 0.03215 -0.00190 0.02891 0.81158 D6 -1.37254 -0.00241 -0.00640 0.00176 -0.00467 -1.37721 D7 0.85741 0.01692 0.03079 0.00250 0.03242 0.88983 D8 2.91819 -0.01578 -0.03536 0.00448 -0.02983 2.88837 D9 -1.20494 -0.00135 0.00055 0.00171 0.00208 -1.20286 D10 2.73464 -0.00849 -0.01995 0.00367 -0.01551 2.71913 D11 0.70569 0.00965 0.02294 0.00333 0.02542 0.73111 D12 -1.46288 0.00176 0.00138 0.00208 0.00354 -1.45934 D13 -0.79076 0.01489 0.02960 0.00406 0.03334 -0.75742 D14 1.25180 -0.01819 -0.03072 0.00583 -0.02462 1.22718 D15 -2.90028 0.00498 0.00959 0.00173 0.01136 -2.88891 D16 2.87488 -0.00726 -0.02283 -0.00366 -0.02557 2.84931 D17 0.87687 0.01168 0.02519 -0.00881 0.01577 0.89264 D18 -1.23592 -0.00542 -0.00857 -0.00164 -0.01051 -1.24643 D19 -3.07652 -0.00152 -0.01129 0.00314 -0.00814 -3.08466 D20 1.11008 0.00049 -0.00223 -0.00544 -0.00771 1.10237 D21 -0.97317 -0.00061 -0.00349 -0.00671 -0.01017 -0.98334 D22 3.00510 0.00250 0.03647 0.02760 0.06395 3.06905 D23 -1.16969 0.00410 0.01804 0.04754 0.06570 -1.10399 D24 0.96785 0.00181 0.02090 0.03527 0.05616 1.02402 D25 3.11464 0.00291 0.03041 0.04460 0.07520 -3.09335 D26 -1.03359 -0.00086 0.02841 0.03758 0.06564 -0.96794 D27 1.04560 0.00354 0.03718 0.03808 0.07543 1.12102 D28 1.21943 0.00287 0.02697 0.02361 0.05066 1.27009 D29 -3.02956 -0.00101 0.01041 0.02286 0.03322 -2.99633 D30 -0.94123 0.00194 0.02218 0.02551 0.04765 -0.89358 D31 -1.06151 -0.00366 -0.02526 -0.02076 -0.04622 -1.10774 D32 -3.12807 -0.00010 -0.01530 -0.01905 -0.03431 3.12081 D33 1.05552 0.00036 -0.01353 -0.02206 -0.03543 1.02010 D34 -0.92701 -0.00229 -0.00832 -0.01636 -0.02520 -0.95221 D35 -3.08357 -0.00096 -0.01292 0.01214 -0.00068 -3.08425 D36 1.13474 0.00193 -0.00247 0.00552 0.00347 1.13821 D37 3.08584 0.00061 -0.01086 0.00255 -0.00800 3.07784 D38 -1.04964 -0.00285 -0.00832 -0.02450 -0.03352 -1.08316 D39 1.04138 0.00055 -0.00605 -0.00775 -0.01340 1.02799 D40 -3.13899 -0.00193 -0.00586 -0.03670 -0.04267 3.10152 D41 -0.01907 -0.00271 -0.02033 -0.00129 -0.02152 -0.04059 D42 -2.91764 0.00176 0.02084 0.02580 0.04665 -2.87099 D43 -0.66089 -0.00118 0.01611 0.02838 0.04454 -0.61635 D44 1.28761 0.00465 0.03221 0.02623 0.05863 1.34624 D45 2.86592 0.00004 -0.01383 -0.00599 -0.01983 2.84609 D46 0.72675 0.00110 -0.00958 -0.00552 -0.01504 0.71171 D47 -1.31490 0.00117 -0.00847 -0.00528 -0.01380 -1.32870 D48 -3.07993 -0.00079 -0.00262 -0.03176 -0.03424 -3.11417 D49 1.05680 0.00068 0.01889 -0.04955 -0.03065 1.02615 D50 -1.02952 0.00098 0.00609 -0.04219 -0.03624 -1.06577 D51 -0.95937 0.00256 0.01324 -0.01981 -0.00645 -0.96582 D52 1.35786 -0.00102 0.02060 -0.05936 -0.03873 1.31914 D53 -2.96479 0.00110 0.01552 -0.04032 -0.02457 -2.98936 D54 1.20579 0.00107 0.00526 -0.01284 -0.00759 1.19819 D55 -0.91215 -0.00116 -0.00267 -0.01727 -0.01972 -0.93187 D56 -3.03447 0.00135 0.01505 -0.01399 0.00099 -3.03348 D57 -1.88424 0.00123 0.00956 -0.00255 0.00691 -1.87734 D58 2.28101 -0.00100 0.00163 -0.00698 -0.00522 2.27579 D59 0.15869 0.00151 0.01935 -0.00370 0.01549 0.17417 D60 -0.03963 0.00213 0.02159 -0.00304 0.01848 -0.02115 D61 3.10790 0.00097 0.00500 0.01834 0.02328 3.13118 D62 3.05106 0.00158 0.01712 -0.01320 0.00385 3.05491 D63 -0.08459 0.00043 0.00053 0.00818 0.00864 -0.07595 D64 3.13236 -0.00006 -0.00209 -0.00983 -0.01213 3.12023 D65 0.00165 -0.00064 -0.00587 -0.00962 -0.01557 -0.01392 D66 0.04088 0.00084 0.00262 0.00024 0.00279 0.04367 D67 -3.08983 0.00025 -0.00116 0.00044 -0.00065 -3.09048 D68 -3.05423 -0.00158 -0.01620 0.00809 -0.00822 -3.06245 D69 0.08184 -0.00063 -0.00107 -0.01180 -0.01283 0.06901 D70 0.07670 -0.00195 -0.01847 0.00548 -0.01304 0.06367 D71 -3.07041 -0.00099 -0.00334 -0.01441 -0.01765 -3.08806 D72 3.11008 0.00003 0.00196 0.00318 0.00520 3.11528 D73 -0.02987 -0.00034 -0.00090 0.00654 0.00571 -0.02415 D74 -0.02084 0.00042 0.00427 0.00580 0.01010 -0.01074 D75 3.12240 0.00006 0.00141 0.00916 0.01061 3.13301 D76 1.14091 0.00018 0.07210 -0.02582 0.04632 1.18723 D77 -3.10712 0.00290 0.07438 -0.02787 0.04646 -3.06065 D78 -0.96942 0.00089 0.06630 -0.02755 0.03873 -0.93070 D79 -3.03229 -0.00149 0.05976 -0.01610 0.04370 -2.98859 D80 -0.99713 0.00123 0.06204 -0.01814 0.04384 -0.95329 D81 1.14057 -0.00078 0.05396 -0.01782 0.03611 1.17667 D82 -0.98156 -0.00078 0.06737 -0.01491 0.05255 -0.92901 D83 1.05360 0.00194 0.06965 -0.01695 0.05269 1.10629 D84 -3.09189 -0.00007 0.06157 -0.01663 0.04496 -3.04694 D85 -0.88525 0.00461 0.01969 -0.00011 0.01958 -0.86567 D86 -3.04557 0.00215 0.01191 0.00923 0.02121 -3.02437 D87 1.16249 0.00506 0.02698 0.00654 0.03356 1.19605 D88 1.18096 -0.00187 -0.01220 0.01930 0.00722 1.18818 D89 -0.97937 -0.00433 -0.01998 0.02863 0.00884 -0.97052 D90 -3.05449 -0.00141 -0.00491 0.02594 0.02119 -3.03329 D91 -3.02519 0.00220 0.01233 0.01326 0.02556 -2.99962 D92 1.09767 -0.00026 0.00455 0.02260 0.02719 1.12486 D93 -0.97745 0.00266 0.01962 0.01991 0.03954 -0.93791 D94 2.44099 -0.00125 -0.03294 -0.04080 -0.07381 2.36718 D95 0.31307 0.00282 -0.01358 -0.03963 -0.05336 0.25971 D96 -1.73599 0.00382 -0.00974 -0.04601 -0.05581 -1.79180 D97 -1.68750 -0.00233 -0.03176 -0.03900 -0.07078 -1.75828 D98 2.46777 0.00174 -0.01240 -0.03783 -0.05033 2.41744 D99 0.41871 0.00274 -0.00855 -0.04421 -0.05278 0.36593 D100 0.47493 -0.00706 -0.05843 -0.04044 -0.09888 0.37605 D101 -1.65299 -0.00299 -0.03907 -0.03927 -0.07843 -1.73141 D102 2.58114 -0.00199 -0.03523 -0.04565 -0.08088 2.50026 D103 -2.65656 0.00277 0.01319 -0.01729 -0.00410 -2.66066 D104 -0.49711 -0.00196 -0.00391 -0.01742 -0.02137 -0.51848 D105 1.52961 -0.00379 -0.01055 -0.01531 -0.02590 1.50371 D106 1.50992 0.00642 0.02247 -0.01676 0.00575 1.51567 D107 -2.61381 0.00169 0.00537 -0.01689 -0.01152 -2.62534 D108 -0.58709 -0.00014 -0.00127 -0.01478 -0.01605 -0.60315 D109 -0.61788 0.00492 0.02274 -0.01675 0.00595 -0.61193 D110 1.54157 0.00019 0.00564 -0.01688 -0.01132 1.53025 D111 -2.71490 -0.00164 -0.00100 -0.01477 -0.01585 -2.73075 D112 2.91441 0.00752 -0.00323 0.08397 0.08088 2.99530 D113 -1.23591 0.00243 -0.01098 0.05498 0.04404 -1.19187 D114 0.87414 0.00040 -0.02358 0.05764 0.03408 0.90821 D115 -1.24612 0.00483 -0.00611 0.07803 0.07203 -1.17409 D116 0.88674 -0.00026 -0.01385 0.04904 0.03518 0.92192 D117 2.99679 -0.00229 -0.02646 0.05170 0.02522 3.02201 D118 0.84224 0.00200 -0.02332 0.08214 0.05892 0.90116 D119 2.97511 -0.00309 -0.03107 0.05315 0.02207 2.99718 D120 -1.19803 -0.00512 -0.04367 0.05580 0.01211 -1.18592 D121 0.12468 0.00349 0.02423 0.03530 0.05952 0.18420 D122 -2.01888 0.00136 0.02675 0.03737 0.06390 -1.95498 D123 2.21946 0.00432 0.03335 0.03661 0.06997 2.28943 D124 2.25342 0.00106 0.00726 0.03243 0.03964 2.29305 D125 0.10986 -0.00107 0.00977 0.03450 0.04402 0.15387 D126 -1.93499 0.00189 0.01638 0.03373 0.05008 -1.88491 D127 -1.94082 -0.00189 -0.00179 0.03708 0.03526 -1.90556 D128 2.19880 -0.00402 0.00072 0.03915 0.03964 2.23845 D129 0.15396 -0.00106 0.00733 0.03839 0.04571 0.19967 D130 -2.84488 -0.00060 0.04408 -0.12073 -0.07662 -2.92150 D131 1.32136 0.00008 0.04412 -0.12356 -0.07926 1.24210 D132 -0.82437 0.00222 0.05772 -0.10020 -0.04247 -0.86684 D133 1.30846 0.00085 0.04499 -0.10283 -0.05776 1.25070 D134 -0.80849 0.00153 0.04503 -0.10566 -0.06039 -0.86889 D135 -2.95422 0.00367 0.05862 -0.08230 -0.02361 -2.97783 D136 -0.80145 0.00110 0.05261 -0.10779 -0.05504 -0.85649 D137 -2.91840 0.00179 0.05265 -0.11062 -0.05767 -2.97608 D138 1.21905 0.00392 0.06625 -0.08726 -0.02089 1.19817 D139 -1.28685 0.00462 -0.03414 0.09906 0.06500 -1.22185 D140 2.73130 0.00489 -0.04379 0.13379 0.09010 2.82139 D141 0.68872 0.00250 -0.04806 0.12320 0.07524 0.76397 D142 0.80501 -0.00044 -0.04249 0.09564 0.05296 0.85798 D143 -1.46002 -0.00016 -0.05214 0.13038 0.07806 -1.38196 D144 2.78059 -0.00256 -0.05641 0.11978 0.06321 2.84380 D145 2.93975 -0.00215 -0.05537 0.07190 0.01664 2.95640 D146 0.67472 -0.00188 -0.06502 0.10664 0.04174 0.71646 D147 -1.36786 -0.00427 -0.06929 0.09605 0.02689 -1.34097 D148 0.87488 -0.00488 -0.05778 -0.05132 -0.10900 0.76588 D149 -2.28987 -0.00540 -0.07325 -0.01316 -0.08639 -2.37626 D150 3.13757 -0.00214 -0.04096 -0.08366 -0.12464 3.01293 D151 -0.02719 -0.00265 -0.05643 -0.04551 -0.10203 -0.12922 D152 -1.08114 -0.00127 -0.03856 -0.07320 -0.11173 -1.19287 D153 2.03729 -0.00178 -0.05404 -0.03505 -0.08911 1.94818 D154 3.12619 -0.00030 -0.00059 0.00540 0.00487 3.13107 D155 -0.01797 0.00005 0.00048 0.00134 0.00184 -0.01613 D156 -0.01710 0.00007 0.00232 0.00192 0.00433 -0.01277 D157 3.12193 0.00042 0.00339 -0.00213 0.00129 3.12322 D158 0.01063 -0.00013 -0.00322 -0.00521 -0.00850 0.00213 D159 -3.12838 -0.00047 -0.00428 -0.00113 -0.00540 -3.13378 D160 3.14157 0.00032 0.00018 -0.00547 -0.00533 3.13624 D161 0.00256 -0.00003 -0.00088 -0.00139 -0.00224 0.00033 Item Value Threshold Converged? Maximum Force 0.104093 0.002500 NO RMS Force 0.016933 0.001667 NO Maximum Displacement 0.556865 0.010000 NO RMS Displacement 0.135708 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.702015 -2.812479 -0.968806 2 15 0 1.521920 -0.347893 -2.112081 3 8 0 1.682433 -1.718726 -1.427983 4 8 0 -0.311586 -2.145130 -0.042524 5 8 0 2.778830 0.434228 -1.719128 6 8 0 -0.061287 -3.276702 -2.202936 7 8 0 0.331083 0.343795 -1.458193 8 8 0 1.997260 2.402499 0.069423 9 8 0 -4.843583 -0.664705 3.231229 10 8 0 -3.538524 -2.940320 2.906466 11 8 0 3.703527 0.144058 2.448146 12 8 0 4.315770 3.516136 1.292177 13 8 0 6.751624 -0.341646 -0.281006 14 8 0 -2.676263 -0.476452 0.458759 15 8 0 4.575644 1.306706 -0.738505 16 8 0 1.460330 -3.886820 -0.324079 17 8 0 1.407510 -0.444694 -3.566402 18 8 0 6.392701 -0.131619 1.837579 19 8 0 -5.334249 -0.409812 -0.985216 20 8 0 -6.129120 3.867562 -1.966092 21 7 0 -4.352770 1.156283 0.381442 22 7 0 -5.743330 1.732120 -1.402200 23 6 0 -1.558156 -2.637089 0.306264 24 6 0 3.403809 0.529214 -0.495014 25 6 0 -3.695808 0.184698 1.213393 26 6 0 -2.317661 -1.649328 1.190578 27 6 0 2.529792 1.189617 0.592240 28 6 0 -4.552061 -0.938075 1.865535 29 6 0 -3.669764 -2.197011 1.702416 30 6 0 3.367603 1.405242 1.874655 31 6 0 4.671691 2.163724 1.580684 32 6 0 5.436129 1.525754 0.393380 33 6 0 6.224442 0.294592 0.711102 34 6 0 -5.147212 0.759546 -0.670623 35 6 0 -5.559417 3.068981 -1.227828 36 6 0 -4.130212 2.492178 0.583001 37 6 0 -4.696099 3.455332 -0.177453 38 1 0 0.427344 -3.519426 -2.958550 39 1 0 0.248177 1.263301 -1.587091 40 1 0 1.489481 2.815869 0.790096 41 1 0 -5.503400 0.051645 3.228655 42 1 0 -2.986199 -3.713453 2.691106 43 1 0 2.869841 -0.343134 2.578647 44 1 0 5.146782 4.006858 1.164294 45 1 0 6.565721 0.006691 -1.127610 46 1 0 -6.344784 1.444162 -2.121397 47 1 0 -1.441823 -3.579621 0.856156 48 1 0 -2.151940 -2.826735 -0.594429 49 1 0 3.698536 -0.472713 -0.154704 50 1 0 -3.207995 0.702529 2.052351 51 1 0 -1.686483 -1.377887 2.050118 52 1 0 1.694693 0.519697 0.840327 53 1 0 -5.497681 -1.089137 1.341391 54 1 0 -4.122717 -2.839954 0.937007 55 1 0 2.780479 1.983792 2.600053 56 1 0 5.299271 2.142286 2.477599 57 1 0 6.168299 2.260473 0.035494 58 1 0 -3.487972 2.775159 1.356838 59 1 0 -4.503191 4.465247 -0.005453 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1328384 0.0496909 0.0457263 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5149.7296522870 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.09258265 A.U. after 12 cycles Convg = 0.7893D-08 -V/T = 2.0067 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.076761720 RMS 0.012527034 Step number 4 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.74D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00231 0.00282 0.00480 0.00542 0.00937 Eigenvalues --- 0.01102 0.01180 0.01314 0.01320 0.01326 Eigenvalues --- 0.01333 0.01342 0.01347 0.01973 0.02008 Eigenvalues --- 0.02417 0.02468 0.02512 0.02576 0.02626 Eigenvalues --- 0.02662 0.02666 0.02739 0.02807 0.02856 Eigenvalues --- 0.02997 0.03079 0.03304 0.03585 0.03989 Eigenvalues --- 0.04243 0.04640 0.04674 0.04727 0.04816 Eigenvalues --- 0.05002 0.05039 0.05105 0.05114 0.05256 Eigenvalues --- 0.05258 0.05283 0.05315 0.05387 0.05424 Eigenvalues --- 0.05438 0.05474 0.05565 0.05850 0.05980 Eigenvalues --- 0.06010 0.06152 0.06228 0.06605 0.06817 Eigenvalues --- 0.07022 0.07205 0.07815 0.08211 0.08763 Eigenvalues --- 0.09365 0.10354 0.10480 0.11255 0.11710 Eigenvalues --- 0.13438 0.13985 0.14334 0.14378 0.14580 Eigenvalues --- 0.14745 0.15037 0.15264 0.15396 0.15508 Eigenvalues --- 0.15676 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16013 Eigenvalues --- 0.16097 0.16671 0.17189 0.17250 0.18842 Eigenvalues --- 0.19589 0.19834 0.19947 0.21115 0.22015 Eigenvalues --- 0.22078 0.22171 0.22223 0.22265 0.22363 Eigenvalues --- 0.23340 0.24414 0.24651 0.24950 0.25000 Eigenvalues --- 0.25000 0.25000 0.25035 0.25187 0.25482 Eigenvalues --- 0.25661 0.25707 0.26808 0.26978 0.26994 Eigenvalues --- 0.27334 0.27692 0.27954 0.33616 0.33938 Eigenvalues --- 0.34033 0.34241 0.34283 0.34311 0.34413 Eigenvalues --- 0.34436 0.34437 0.34466 0.34602 0.36904 Eigenvalues --- 0.37143 0.37806 0.37904 0.38104 0.41048 Eigenvalues --- 0.41228 0.41307 0.41392 0.41489 0.41551 Eigenvalues --- 0.48498 0.48924 0.49312 0.50905 0.51198 Eigenvalues --- 0.51240 0.51351 0.51382 0.51410 0.53889 Eigenvalues --- 0.55519 0.55938 0.57026 0.61014 0.62096 Eigenvalues --- 0.63154 0.71697 0.77009 0.77158 0.80339 Eigenvalues --- 0.91519 0.92257 0.93140 0.94079 0.94704 Eigenvalues --- 0.95027 0.96648 0.97227 0.98180 1.00608 Eigenvalues --- 1.030791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.920 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.43915 -2.43915 Cosine: 0.920 > 0.500 Length: 1.086 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.207 Iteration 1 RMS(Cart)= 0.16198363 RMS(Int)= 0.00674792 Iteration 2 RMS(Cart)= 0.01135377 RMS(Int)= 0.00035538 Iteration 3 RMS(Cart)= 0.00010444 RMS(Int)= 0.00034875 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00034875 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90819 0.07676 0.02198 0.01713 0.03911 2.94730 R2 2.88500 0.05561 0.01719 0.01418 0.03137 2.91637 R3 2.87909 0.06974 0.02026 0.01716 0.03742 2.91652 R4 2.76761 0.01878 0.00249 0.00044 0.00293 2.77054 R5 2.91100 0.07134 0.02130 0.01724 0.03854 2.94954 R6 2.89440 0.06047 0.01768 0.01430 0.03198 2.92638 R7 2.88088 0.06713 0.01975 0.01611 0.03586 2.91674 R8 2.76282 0.01785 0.00290 0.00092 0.00382 2.76665 R9 2.61685 0.03193 0.01450 0.01226 0.02676 2.64361 R10 2.60349 0.02218 0.01085 0.00871 0.01956 2.62305 R11 1.76123 0.04141 0.01139 0.00899 0.02038 1.78161 R12 1.76159 0.04160 0.01153 0.00942 0.02095 1.78253 R13 2.69113 -0.00174 -0.00261 -0.00250 -0.00511 2.68602 R14 1.84002 -0.00373 -0.00165 -0.00080 -0.00245 1.83757 R15 2.68902 -0.00162 -0.00272 -0.00272 -0.00544 2.68358 R16 1.84045 -0.00388 -0.00169 -0.00108 -0.00278 1.83767 R17 2.68545 -0.00226 -0.00367 -0.00364 -0.00731 2.67814 R18 1.84108 -0.00415 -0.00167 -0.00091 -0.00258 1.83850 R19 2.69398 -0.00337 -0.00152 -0.00511 -0.00662 2.68736 R20 1.84131 -0.00311 -0.00189 -0.00004 -0.00192 1.83939 R21 2.69836 -0.00273 -0.00067 -0.00500 -0.00567 2.69269 R22 1.83969 -0.00366 -0.00180 -0.00062 -0.00242 1.83727 R23 2.43987 0.05543 0.01542 0.01253 0.02796 2.46783 R24 1.76529 0.04272 0.01194 0.00973 0.02166 1.78695 R25 2.70308 -0.00361 -0.00349 -0.00428 -0.00781 2.69526 R26 2.69893 -0.00251 -0.00158 -0.00114 -0.00239 2.69654 R27 2.69707 -0.00684 -0.00494 -0.00639 -0.01094 2.68613 R28 2.71857 -0.00318 -0.00296 0.00117 -0.00172 2.71684 R29 2.29811 -0.00617 -0.00375 -0.00411 -0.00785 2.29026 R30 2.31547 0.00169 -0.00241 -0.00193 -0.00434 2.31113 R31 2.32008 0.00377 -0.00202 -0.00265 -0.00467 2.31541 R32 2.71734 0.00526 0.00533 0.00432 0.00965 2.72699 R33 2.60164 0.02068 0.00938 0.00632 0.01570 2.61734 R34 2.58746 0.01709 0.00572 0.00353 0.00921 2.59667 R35 2.56088 0.02851 0.00885 0.00599 0.01487 2.57575 R36 2.57130 0.03685 0.01335 0.01068 0.02406 2.59536 R37 1.85339 0.03147 0.01048 0.00747 0.01795 1.87134 R38 2.88734 -0.00734 -0.00758 -0.00394 -0.01152 2.87583 R39 2.07378 0.00122 0.00093 0.00009 0.00102 2.07480 R40 2.06991 0.00084 -0.00030 -0.00038 -0.00068 2.06924 R41 2.91665 -0.00437 -0.00264 -0.00596 -0.00806 2.90859 R42 2.07572 0.00077 0.00014 -0.00050 -0.00036 2.07536 R43 2.93916 -0.00004 0.00159 0.00348 0.00480 2.94396 R44 2.07867 -0.00043 -0.00014 -0.00027 -0.00041 2.07826 R45 2.92152 0.00042 -0.00011 -0.00044 -0.00041 2.92111 R46 2.07945 0.00124 0.00071 0.00012 0.00083 2.08028 R47 2.92328 -0.00118 -0.00118 -0.00009 -0.00128 2.92200 R48 2.07675 0.00305 0.00180 0.00120 0.00299 2.07974 R49 2.92143 -0.00210 0.00183 0.00070 0.00238 2.92381 R50 2.06296 0.00044 -0.00042 0.00032 -0.00010 2.06286 R51 2.07388 0.00108 0.00090 0.00042 0.00131 2.07519 R52 2.90450 -0.00145 -0.00913 0.01670 0.00714 2.91164 R53 2.07495 0.00246 0.00157 0.00124 0.00282 2.07776 R54 2.92820 -0.00303 -0.00770 0.00757 -0.00066 2.92754 R55 2.06903 0.00091 0.00033 0.00029 0.00062 2.06965 R56 2.82711 0.02346 0.01181 0.01367 0.02548 2.85259 R57 2.07351 0.00193 0.00081 0.00005 0.00086 2.07437 R58 2.67105 0.03290 0.01333 0.00993 0.02326 2.69432 R59 2.55371 0.00299 -0.00131 -0.00110 -0.00244 2.55127 R60 1.97417 0.03130 0.01229 0.00849 0.02078 1.99496 R61 1.96997 0.03022 0.01217 0.00842 0.02059 1.99056 A1 1.86850 -0.01174 -0.01442 -0.00670 -0.02199 1.84651 A2 1.86924 -0.00329 -0.00842 -0.00267 -0.01218 1.85707 A3 1.89952 0.00577 0.00897 0.00238 0.01146 1.91098 A4 1.86715 -0.01503 -0.01960 -0.00962 -0.02996 1.83719 A5 1.97940 0.00969 0.01495 0.00738 0.02261 2.00201 A6 1.97413 0.01250 0.01642 0.00787 0.02444 1.99858 A7 1.82862 -0.00289 -0.00629 -0.00397 -0.01088 1.81773 A8 1.86991 -0.01886 -0.01995 -0.01122 -0.03151 1.83840 A9 1.97250 0.00443 0.00923 0.00323 0.01268 1.98518 A10 1.87475 -0.00223 -0.00742 -0.00190 -0.00998 1.86477 A11 1.93182 0.00457 0.00700 0.00107 0.00804 1.93986 A12 1.97749 0.01299 0.01504 0.01116 0.02632 2.00381 A13 2.34422 0.01646 0.00910 0.01016 0.01927 2.36348 A14 2.20830 -0.00426 -0.01058 -0.01210 -0.02267 2.18562 A15 2.25936 0.00263 -0.00269 -0.00692 -0.00962 2.24974 A16 2.06396 -0.00121 -0.01066 -0.00897 -0.01963 2.04433 A17 2.04621 -0.00486 -0.01852 -0.01497 -0.03349 2.01272 A18 1.85966 0.00352 0.00339 0.00487 0.00827 1.86793 A19 1.85205 0.00306 0.00369 0.00324 0.00693 1.85898 A20 1.85474 0.00374 0.00479 0.00398 0.00876 1.86351 A21 1.86984 0.00273 0.00696 0.00360 0.01056 1.88040 A22 1.86626 0.00291 0.00545 0.00241 0.00786 1.87412 A23 2.01682 -0.01167 -0.02417 -0.01897 -0.04314 1.97368 A24 1.86316 -0.00516 0.00082 0.00562 0.00554 1.86870 A25 2.02620 -0.00283 -0.00504 0.00950 0.00329 2.02949 A26 2.10721 -0.01037 -0.00607 -0.00780 -0.01388 2.09332 A27 2.09416 0.00043 0.00056 0.00332 0.00384 2.09800 A28 2.07996 0.00992 0.00514 0.00407 0.00912 2.08908 A29 2.18522 0.01064 0.01158 0.00722 0.01886 2.20407 A30 2.04307 -0.00706 -0.00797 -0.00457 -0.01258 2.03049 A31 2.05480 -0.00358 -0.00364 -0.00267 -0.00634 2.04846 A32 1.94291 -0.00362 -0.00583 -0.00393 -0.00976 1.93314 A33 1.91337 0.00031 0.00051 -0.00122 -0.00068 1.91269 A34 1.92025 0.00160 -0.00105 -0.00147 -0.00252 1.91773 A35 1.89434 0.00058 0.00254 0.00342 0.00594 1.90028 A36 1.89481 0.00163 0.00279 0.00170 0.00445 1.89926 A37 1.89737 -0.00045 0.00128 0.00172 0.00295 1.90032 A38 1.83220 -0.00582 -0.00756 -0.00361 -0.01092 1.82128 A39 1.98070 -0.00113 0.00015 -0.00268 -0.00235 1.97835 A40 1.91146 0.00283 -0.00037 -0.00216 -0.00257 1.90889 A41 1.93055 0.00376 0.00475 -0.00522 -0.00107 1.92947 A42 1.90652 0.00199 0.00700 0.00633 0.01342 1.91993 A43 1.90074 -0.00153 -0.00359 0.00727 0.00369 1.90443 A44 1.90998 -0.00121 -0.00152 -0.00377 -0.00472 1.90526 A45 1.85453 0.00392 0.00785 0.00686 0.01369 1.86822 A46 1.87955 0.00157 0.00833 0.00482 0.01314 1.89269 A47 2.07011 -0.00395 -0.00439 -0.00719 -0.01114 2.05897 A48 1.90266 -0.00165 -0.00837 -0.00184 -0.01042 1.89224 A49 1.83815 0.00197 -0.00001 0.00257 0.00223 1.84038 A50 1.93815 -0.00414 -0.00539 -0.00453 -0.00979 1.92836 A51 1.81416 0.00409 0.00373 -0.00038 0.00291 1.81707 A52 1.91951 0.00030 0.00424 0.00296 0.00737 1.92689 A53 1.97941 -0.00081 -0.00152 0.00034 -0.00093 1.97848 A54 1.90333 0.00258 0.00295 0.00274 0.00561 1.90894 A55 1.90756 -0.00205 -0.00391 -0.00118 -0.00510 1.90246 A56 1.89396 -0.00334 -0.00298 -0.00006 -0.00280 1.89116 A57 1.96943 0.00545 0.00279 0.00905 0.01201 1.98144 A58 1.89431 0.00076 0.00859 0.00083 0.00924 1.90355 A59 1.91445 -0.00311 -0.00360 -0.00495 -0.00934 1.90511 A60 1.90552 0.00076 -0.00276 -0.00331 -0.00583 1.89969 A61 1.88534 -0.00053 -0.00198 -0.00184 -0.00374 1.88160 A62 1.95683 0.00003 -0.00518 -0.00341 -0.00848 1.94836 A63 1.95480 -0.00166 -0.00559 -0.00331 -0.00852 1.94628 A64 1.88592 0.00365 0.01118 0.00557 0.01655 1.90246 A65 1.80228 -0.00143 -0.00133 -0.00031 -0.00293 1.79936 A66 1.95568 -0.00142 -0.00237 -0.00048 -0.00235 1.95333 A67 1.90817 0.00054 0.00266 0.00161 0.00455 1.91273 A68 1.96605 0.00447 0.00287 0.00395 0.00719 1.97323 A69 1.97062 -0.00341 -0.00719 -0.00260 -0.00953 1.96109 A70 1.89928 0.00208 0.00798 0.00550 0.01329 1.91257 A71 1.81892 -0.00246 -0.00233 -0.00305 -0.00624 1.81268 A72 1.91517 -0.00106 -0.00152 -0.00177 -0.00335 1.91182 A73 1.89138 0.00008 -0.00031 -0.00267 -0.00271 1.88867 A74 1.91538 -0.00097 0.00184 -0.00855 -0.00667 1.90871 A75 1.88976 0.00012 -0.01374 0.01226 -0.00109 1.88867 A76 1.90326 0.00167 0.01723 -0.01458 0.00228 1.90554 A77 1.94954 -0.00038 -0.00374 0.02393 0.01868 1.96822 A78 1.90871 0.00084 0.00271 -0.00755 -0.00433 1.90438 A79 1.89655 -0.00122 -0.00354 -0.00618 -0.00911 1.88744 A80 1.86978 -0.00426 -0.00261 -0.00422 -0.00601 1.86376 A81 1.93703 0.00092 0.00920 -0.00646 0.00311 1.94014 A82 1.90385 0.00246 0.01772 -0.01316 0.00412 1.90797 A83 1.94116 0.00078 -0.01366 0.03621 0.02022 1.96138 A84 1.89652 0.00127 -0.00434 -0.00229 -0.00616 1.89036 A85 1.91437 -0.00115 -0.00523 -0.01060 -0.01535 1.89901 A86 1.95032 0.00141 0.00525 0.01957 0.02305 1.97337 A87 1.93582 -0.00029 -0.00458 0.00839 0.00428 1.94010 A88 1.81775 -0.00288 -0.00080 -0.02039 -0.02088 1.79687 A89 2.02200 0.00038 -0.01217 0.01185 -0.00016 2.02183 A90 1.87908 0.00145 0.00608 -0.00426 0.00240 1.88148 A91 1.84284 -0.00050 0.00825 -0.02237 -0.01437 1.82847 A92 2.07439 0.01500 0.01262 0.00532 0.01725 2.09164 A93 2.04597 -0.01684 -0.01316 -0.01467 -0.02851 2.01746 A94 2.16283 0.00184 0.00065 0.00931 0.00928 2.17211 A95 2.16434 -0.00718 -0.00164 -0.00248 -0.00414 2.16020 A96 2.07050 0.02185 0.01222 0.00981 0.02200 2.09250 A97 2.04829 -0.01466 -0.01059 -0.00722 -0.01781 2.03048 A98 2.09357 0.00581 0.00265 0.00144 0.00407 2.09764 A99 2.15614 0.00890 0.00885 0.00617 0.01501 2.17115 A100 2.03347 -0.01471 -0.01150 -0.00761 -0.01907 2.01440 A101 2.14656 0.00268 0.00090 0.00067 0.00151 2.14806 A102 2.06377 -0.00946 -0.01278 -0.00826 -0.02101 2.04276 A103 2.07283 0.00679 0.01189 0.00760 0.01952 2.09235 A104 2.07046 0.00613 0.00485 0.00295 0.00777 2.07823 A105 2.09490 -0.00480 -0.00580 -0.00394 -0.00973 2.08518 A106 2.11781 -0.00133 0.00094 0.00099 0.00194 2.11975 D1 -0.95762 0.00903 0.00787 -0.00414 0.00332 -0.95430 D2 1.04001 -0.01543 -0.02684 -0.01967 -0.04615 0.99386 D3 -3.10336 0.00105 -0.00690 -0.01040 -0.01725 -3.12061 D4 2.81062 -0.00686 -0.01302 -0.00257 -0.01484 2.79578 D5 0.81158 0.00967 0.01457 0.00827 0.02210 0.83368 D6 -1.37721 -0.00177 -0.00235 0.00032 -0.00204 -1.37924 D7 0.88983 0.01172 0.01634 0.01026 0.02614 0.91597 D8 2.88837 -0.01052 -0.01503 -0.00329 -0.01776 2.87061 D9 -1.20286 -0.00075 0.00105 0.00437 0.00530 -1.19755 D10 2.71913 -0.00511 -0.00782 0.00150 -0.00593 2.71320 D11 0.73111 0.00675 0.01282 0.01022 0.02261 0.75372 D12 -1.45934 0.00106 0.00178 0.00203 0.00384 -1.45549 D13 -0.75742 0.00970 0.01681 0.00071 0.01735 -0.74007 D14 1.22718 -0.01391 -0.01241 -0.01461 -0.02686 1.20032 D15 -2.88891 0.00365 0.00573 -0.00134 0.00440 -2.88452 D16 2.84931 -0.00542 -0.01289 -0.01643 -0.02882 2.82049 D17 0.89264 0.00766 0.00795 -0.00581 0.00180 0.89444 D18 -1.24643 -0.00494 -0.00530 -0.01303 -0.01851 -1.26494 D19 -3.08466 -0.00108 -0.00410 -0.00165 -0.00576 -3.09042 D20 1.10237 0.00030 -0.00389 -0.00261 -0.00651 1.09586 D21 -0.98334 -0.00033 -0.00513 -0.00306 -0.00816 -0.99150 D22 3.06905 0.00219 0.03224 0.03178 0.06421 3.13326 D23 -1.10399 0.00230 0.03312 0.02142 0.05439 -1.04960 D24 1.02402 0.00162 0.02831 0.02738 0.05565 1.07967 D25 -3.09335 0.00254 0.03791 0.05456 0.09282 -3.00053 D26 -0.96794 -0.00018 0.03309 0.05416 0.08684 -0.88111 D27 1.12102 0.00309 0.03802 0.05809 0.09618 1.21720 D28 1.27009 0.00233 0.02554 0.03058 0.05656 1.32665 D29 -2.99633 -0.00052 0.01675 0.02587 0.04219 -2.95414 D30 -0.89358 0.00153 0.02402 0.02951 0.05351 -0.84007 D31 -1.10774 -0.00290 -0.02330 -0.03152 -0.05519 -1.16292 D32 3.12081 -0.00048 -0.01730 -0.02853 -0.04553 3.07528 D33 1.02010 0.00018 -0.01786 -0.02728 -0.04507 0.97503 D34 -0.95221 -0.00135 -0.01271 0.00491 -0.00856 -0.96077 D35 -3.08425 -0.00035 -0.00034 -0.02695 -0.02669 -3.11094 D36 1.13821 0.00011 0.00175 -0.01837 -0.01646 1.12175 D37 3.07784 0.00012 -0.00403 -0.02596 -0.02901 3.04884 D38 -1.08316 -0.00110 -0.01690 0.01190 -0.00615 -1.08931 D39 1.02799 -0.00034 -0.00675 -0.01400 -0.02059 1.00740 D40 3.10152 -0.00034 -0.02151 0.02188 0.00039 3.10191 D41 -0.04059 -0.00319 -0.01085 -0.05271 -0.06358 -0.10417 D42 -2.87099 0.00208 0.02351 0.04264 0.06628 -2.80472 D43 -0.61635 -0.00094 0.02245 0.03588 0.05865 -0.55770 D44 1.34624 0.00383 0.02955 0.04416 0.07387 1.42011 D45 2.84609 0.00016 -0.01000 -0.00844 -0.01852 2.82757 D46 0.71171 0.00084 -0.00758 -0.00618 -0.01394 0.69777 D47 -1.32870 0.00089 -0.00695 -0.00598 -0.01302 -1.34171 D48 -3.11417 0.00013 -0.01726 0.02888 0.01160 -3.10257 D49 1.02615 0.00299 -0.01545 0.03727 0.02170 1.04785 D50 -1.06577 0.00129 -0.01827 0.02750 0.00918 -1.05659 D51 -0.96582 0.00201 -0.00325 0.05715 0.05431 -0.91151 D52 1.31914 0.00348 -0.01952 0.09729 0.07820 1.39734 D53 -2.98936 0.00127 -0.01239 0.06443 0.05270 -2.93667 D54 1.19819 0.00092 -0.00383 0.00418 0.00014 1.19834 D55 -0.93187 -0.00041 -0.00994 0.00351 -0.00608 -0.93795 D56 -3.03348 0.00116 0.00050 0.00676 0.00728 -3.02620 D57 -1.87734 0.00095 0.00348 0.01126 0.01443 -1.86291 D58 2.27579 -0.00038 -0.00263 0.01059 0.00820 2.28399 D59 0.17417 0.00119 0.00781 0.01384 0.02156 0.19574 D60 -0.02115 0.00212 0.00932 0.02040 0.02963 0.00848 D61 3.13118 0.00050 0.01173 0.00787 0.01950 -3.13251 D62 3.05491 0.00175 0.00194 0.01335 0.01523 3.07014 D63 -0.07595 0.00012 0.00436 0.00082 0.00510 -0.07085 D64 3.12023 -0.00016 -0.00611 -0.00588 -0.01222 3.10801 D65 -0.01392 -0.00056 -0.00785 -0.00719 -0.01515 -0.02907 D66 0.04367 0.00063 0.00141 0.00154 0.00290 0.04657 D67 -3.09048 0.00023 -0.00033 0.00023 -0.00003 -3.09051 D68 -3.06245 -0.00163 -0.00414 -0.01377 -0.01802 -3.08047 D69 0.06901 -0.00027 -0.00647 -0.00201 -0.00846 0.06055 D70 0.06367 -0.00189 -0.00657 -0.01605 -0.02265 0.04102 D71 -3.08806 -0.00052 -0.00890 -0.00428 -0.01309 -3.10115 D72 3.11528 0.00002 0.00262 0.00137 0.00407 3.11935 D73 -0.02415 -0.00027 0.00288 0.00093 0.00389 -0.02027 D74 -0.01074 0.00031 0.00509 0.00367 0.00879 -0.00195 D75 3.13301 0.00002 0.00535 0.00323 0.00861 -3.14157 D76 1.18723 0.00029 0.02335 0.01608 0.03957 1.22680 D77 -3.06065 0.00216 0.02342 0.01276 0.03606 -3.02459 D78 -0.93070 0.00085 0.01952 0.01346 0.03296 -0.89773 D79 -2.98859 -0.00119 0.02203 0.01436 0.03651 -2.95208 D80 -0.95329 0.00067 0.02210 0.01104 0.03300 -0.92029 D81 1.17667 -0.00063 0.01820 0.01174 0.02990 1.20657 D82 -0.92901 -0.00050 0.02649 0.01927 0.04592 -0.88309 D83 1.10629 0.00137 0.02656 0.01595 0.04241 1.14870 D84 -3.04694 0.00007 0.02266 0.01665 0.03931 -3.00763 D85 -0.86567 0.00394 0.00987 -0.02371 -0.01385 -0.87952 D86 -3.02437 0.00135 0.01069 -0.03172 -0.02093 -3.04530 D87 1.19605 0.00337 0.01692 -0.02462 -0.00766 1.18839 D88 1.18818 -0.00160 0.00364 -0.03363 -0.02993 1.15825 D89 -0.97052 -0.00419 0.00446 -0.04164 -0.03701 -1.00753 D90 -3.03329 -0.00217 0.01068 -0.03454 -0.02374 -3.05703 D91 -2.99962 0.00219 0.01289 -0.02443 -0.01165 -3.01127 D92 1.12486 -0.00040 0.01371 -0.03244 -0.01873 1.10613 D93 -0.93791 0.00162 0.01993 -0.02534 -0.00546 -0.94336 D94 2.36718 -0.00088 -0.03721 -0.05582 -0.09323 2.27395 D95 0.25971 0.00197 -0.02690 -0.04991 -0.07703 0.18268 D96 -1.79180 0.00285 -0.02813 -0.05140 -0.07959 -1.87138 D97 -1.75828 -0.00199 -0.03568 -0.06020 -0.09597 -1.85425 D98 2.41744 0.00086 -0.02537 -0.05429 -0.07978 2.33766 D99 0.36593 0.00174 -0.02660 -0.05578 -0.08233 0.28360 D100 0.37605 -0.00520 -0.04984 -0.06534 -0.11516 0.26089 D101 -1.73141 -0.00235 -0.03953 -0.05943 -0.09897 -1.83038 D102 2.50026 -0.00147 -0.04077 -0.06092 -0.10152 2.39874 D103 -2.66066 0.00193 -0.00207 -0.02214 -0.02418 -2.68483 D104 -0.51848 -0.00132 -0.01077 -0.02509 -0.03588 -0.55436 D105 1.50371 -0.00299 -0.01305 -0.03057 -0.04372 1.45999 D106 1.51567 0.00475 0.00290 -0.01657 -0.01363 1.50204 D107 -2.62534 0.00150 -0.00581 -0.01951 -0.02533 -2.65067 D108 -0.60315 -0.00017 -0.00809 -0.02500 -0.03318 -0.63632 D109 -0.61193 0.00348 0.00300 -0.01946 -0.01650 -0.62843 D110 1.53025 0.00023 -0.00571 -0.02241 -0.02820 1.50204 D111 -2.73075 -0.00144 -0.00799 -0.02789 -0.03605 -2.76679 D112 2.99530 0.00268 0.04077 -0.06491 -0.02393 2.97136 D113 -1.19187 0.00193 0.02220 -0.03979 -0.01771 -1.20958 D114 0.90821 0.00072 0.01718 -0.03724 -0.02009 0.88813 D115 -1.17409 -0.00011 0.03631 -0.06241 -0.02612 -1.20022 D116 0.92192 -0.00086 0.01773 -0.03729 -0.01990 0.90203 D117 3.02201 -0.00208 0.01271 -0.03475 -0.02228 2.99973 D118 0.90116 -0.00128 0.02970 -0.07030 -0.04049 0.86067 D119 2.99718 -0.00203 0.01113 -0.04518 -0.03427 2.96291 D120 -1.18592 -0.00325 0.00611 -0.04263 -0.03665 -1.22257 D121 0.18420 0.00272 0.03000 0.05180 0.08181 0.26601 D122 -1.95498 0.00082 0.03221 0.05047 0.08248 -1.87250 D123 2.28943 0.00323 0.03527 0.05523 0.09060 2.38003 D124 2.29305 0.00102 0.01998 0.04583 0.06567 2.35872 D125 0.15387 -0.00088 0.02219 0.04450 0.06633 0.22021 D126 -1.88491 0.00153 0.02525 0.04926 0.07446 -1.81045 D127 -1.90556 -0.00114 0.01777 0.04586 0.06350 -1.84206 D128 2.23845 -0.00304 0.01998 0.04453 0.06416 2.30261 D129 0.19967 -0.00064 0.02304 0.04929 0.07229 0.27195 D130 -2.92150 -0.00041 -0.03862 0.14051 0.10179 -2.81971 D131 1.24210 0.00074 -0.03995 0.12948 0.08964 1.33174 D132 -0.86684 0.00085 -0.02141 0.12150 0.10020 -0.76664 D133 1.25070 0.00097 -0.02911 0.12810 0.09908 1.34979 D134 -0.86889 0.00211 -0.03044 0.11707 0.08693 -0.78195 D135 -2.97783 0.00222 -0.01190 0.10909 0.09749 -2.88033 D136 -0.85649 0.00097 -0.02774 0.12655 0.09886 -0.75763 D137 -2.97608 0.00212 -0.02907 0.11552 0.08671 -2.88937 D138 1.19817 0.00222 -0.01053 0.10754 0.09727 1.29544 D139 -1.22185 0.00184 0.03276 -0.14826 -0.11530 -1.33715 D140 2.82139 0.00060 0.04542 -0.18904 -0.14348 2.67792 D141 0.76397 -0.00003 0.03793 -0.16487 -0.12686 0.63711 D142 0.85798 -0.00240 0.02670 -0.13407 -0.10731 0.75067 D143 -1.38196 -0.00364 0.03935 -0.17485 -0.13549 -1.51745 D144 2.84380 -0.00427 0.03186 -0.15068 -0.11887 2.72492 D145 2.95640 -0.00107 0.00839 -0.12071 -0.11236 2.84403 D146 0.71646 -0.00231 0.02104 -0.16149 -0.14054 0.57591 D147 -1.34097 -0.00294 0.01355 -0.13733 -0.12393 -1.46490 D148 0.76588 -0.00428 -0.05495 -0.11711 -0.17153 0.59435 D149 -2.37626 -0.00728 -0.04355 -0.19584 -0.23882 -2.61509 D150 3.01293 -0.00222 -0.06283 -0.07118 -0.13458 2.87835 D151 -0.12922 -0.00522 -0.05143 -0.14991 -0.20187 -0.33109 D152 -1.19287 -0.00053 -0.05632 -0.08542 -0.14176 -1.33462 D153 1.94818 -0.00353 -0.04492 -0.16416 -0.20905 1.73913 D154 3.13107 -0.00024 0.00246 0.00050 0.00303 3.13410 D155 -0.01613 0.00004 0.00093 0.00046 0.00141 -0.01472 D156 -0.01277 0.00006 0.00218 0.00094 0.00320 -0.00957 D157 3.12322 0.00033 0.00065 0.00090 0.00158 3.12480 D158 0.00213 -0.00009 -0.00428 -0.00216 -0.00650 -0.00436 D159 -3.13378 -0.00036 -0.00272 -0.00210 -0.00480 -3.13858 D160 3.13624 0.00025 -0.00269 -0.00090 -0.00365 3.13259 D161 0.00033 -0.00002 -0.00113 -0.00084 -0.00195 -0.00162 Item Value Threshold Converged? Maximum Force 0.076762 0.002500 NO RMS Force 0.012527 0.001667 NO Maximum Displacement 0.817537 0.010000 NO RMS Displacement 0.163764 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.669830 2.762745 -1.008867 2 15 0 -1.516361 0.248723 -2.148792 3 8 0 -1.657997 1.651785 -1.479809 4 8 0 0.317799 2.067005 -0.048536 5 8 0 -2.810581 -0.497451 -1.741001 6 8 0 0.169998 3.151174 -2.244081 7 8 0 -0.350555 -0.440591 -1.408490 8 8 0 -2.023888 -2.330344 0.185040 9 8 0 4.623234 0.558578 3.384405 10 8 0 3.470546 2.883831 2.955615 11 8 0 -3.725068 0.092152 2.390757 12 8 0 -4.409458 -3.356414 1.638705 13 8 0 -6.763354 0.233740 -0.565391 14 8 0 2.687334 0.407182 0.485028 15 8 0 -4.584926 -1.353832 -0.719428 16 8 0 -1.425456 3.869690 -0.414585 17 8 0 -1.373743 0.301651 -3.604913 18 8 0 -6.837413 0.060233 1.605740 19 8 0 5.411637 0.554653 -0.804520 20 8 0 6.391151 -3.639223 -2.078807 21 7 0 4.429734 -1.149457 0.390923 22 7 0 5.901089 -1.554574 -1.376083 23 6 0 1.580682 2.555306 0.303202 24 6 0 -3.448794 -0.526017 -0.508696 25 6 0 3.695764 -0.251099 1.249218 26 6 0 2.304559 1.573298 1.212930 27 6 0 -2.569661 -1.092324 0.620657 28 6 0 4.493492 0.855384 2.001752 29 6 0 3.636909 2.123108 1.771507 30 6 0 -3.414156 -1.209813 1.910591 31 6 0 -4.735971 -1.970396 1.690800 32 6 0 -5.468649 -1.519615 0.402404 33 6 0 -6.389954 -0.333029 0.550299 34 6 0 5.251227 -0.640633 -0.601331 35 6 0 5.766551 -2.919699 -1.308464 36 6 0 4.244828 -2.507322 0.491697 37 6 0 4.871852 -3.397534 -0.306461 38 1 0 -0.299900 3.383570 -3.027684 39 1 0 -0.310999 -1.378303 -1.502820 40 1 0 -1.581419 -2.732056 0.952120 41 1 0 5.303790 -0.132340 3.456098 42 1 0 2.977081 3.684798 2.707699 43 1 0 -2.887438 0.575676 2.500379 44 1 0 -5.245458 -3.849920 1.585684 45 1 0 -6.330737 -0.124484 -1.326117 46 1 0 6.515726 -1.191144 -2.062212 47 1 0 1.471693 3.512823 0.829267 48 1 0 2.183213 2.712451 -0.597504 49 1 0 -3.768651 0.489794 -0.240490 50 1 0 3.205344 -0.844224 2.034826 51 1 0 1.647897 1.302403 2.053914 52 1 0 -1.748220 -0.387319 0.819200 53 1 0 5.487391 1.002729 1.575044 54 1 0 4.130682 2.736645 1.006211 55 1 0 -2.832873 -1.747008 2.673770 56 1 0 -5.387494 -1.783727 2.551127 57 1 0 -6.121159 -2.342198 0.082160 58 1 0 3.573492 -2.846622 1.232412 59 1 0 4.708981 -4.433609 -0.208549 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1360721 0.0480448 0.0451837 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5129.8535538119 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.13088383 A.U. after 16 cycles Convg = 0.5791D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.054898667 RMS 0.008977307 Step number 5 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.08D-01 RLast= 8.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00231 0.00278 0.00479 0.00629 0.00909 Eigenvalues --- 0.01138 0.01198 0.01315 0.01320 0.01331 Eigenvalues --- 0.01333 0.01343 0.01354 0.02011 0.02094 Eigenvalues --- 0.02427 0.02466 0.02512 0.02579 0.02627 Eigenvalues --- 0.02662 0.02667 0.02738 0.02808 0.02857 Eigenvalues --- 0.03003 0.03116 0.03374 0.03617 0.03997 Eigenvalues --- 0.04255 0.04569 0.04702 0.04796 0.04834 Eigenvalues --- 0.05016 0.05073 0.05151 0.05172 0.05255 Eigenvalues --- 0.05271 0.05311 0.05331 0.05375 0.05432 Eigenvalues --- 0.05460 0.05470 0.05492 0.05933 0.05944 Eigenvalues --- 0.05984 0.06036 0.06173 0.06509 0.06807 Eigenvalues --- 0.07034 0.07302 0.07809 0.08346 0.08652 Eigenvalues --- 0.09393 0.10350 0.10839 0.11346 0.11681 Eigenvalues --- 0.13368 0.13948 0.14274 0.14325 0.14784 Eigenvalues --- 0.15024 0.15102 0.15161 0.15484 0.15628 Eigenvalues --- 0.15857 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16012 0.16017 Eigenvalues --- 0.16253 0.16940 0.17288 0.17482 0.19004 Eigenvalues --- 0.19606 0.19825 0.19936 0.21243 0.21898 Eigenvalues --- 0.21979 0.22086 0.22157 0.22188 0.22358 Eigenvalues --- 0.23505 0.24456 0.24656 0.24934 0.24999 Eigenvalues --- 0.25000 0.25016 0.25061 0.25354 0.25564 Eigenvalues --- 0.25674 0.25884 0.26863 0.27012 0.27025 Eigenvalues --- 0.27650 0.27819 0.27938 0.33616 0.33938 Eigenvalues --- 0.34034 0.34242 0.34283 0.34312 0.34412 Eigenvalues --- 0.34436 0.34440 0.34476 0.34602 0.37157 Eigenvalues --- 0.37305 0.37800 0.37957 0.38153 0.41218 Eigenvalues --- 0.41269 0.41336 0.41432 0.41494 0.41549 Eigenvalues --- 0.48498 0.48984 0.49410 0.50932 0.51200 Eigenvalues --- 0.51236 0.51352 0.51381 0.51413 0.54101 Eigenvalues --- 0.55363 0.55940 0.57048 0.61019 0.62468 Eigenvalues --- 0.63158 0.72449 0.77023 0.77168 0.80324 Eigenvalues --- 0.91520 0.92319 0.93177 0.94075 0.94747 Eigenvalues --- 0.95020 0.96540 0.97242 0.98185 1.00602 Eigenvalues --- 1.032151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.818 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.84419 -1.84419 Cosine: 0.818 > 0.500 Length: 1.224 GDIIS step was calculated using 2 of the last 5 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.360 Iteration 1 RMS(Cart)= 0.20352119 RMS(Int)= 0.00665307 Iteration 2 RMS(Cart)= 0.01494798 RMS(Int)= 0.00057128 Iteration 3 RMS(Cart)= 0.00007502 RMS(Int)= 0.00057031 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00057031 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94730 0.05490 0.02597 0.01641 0.04238 2.98968 R2 2.91637 0.04044 0.02083 0.01414 0.03497 2.95134 R3 2.91652 0.05107 0.02485 0.01732 0.04216 2.95868 R4 2.77054 0.01350 0.00195 0.00180 0.00374 2.77428 R5 2.94954 0.05124 0.02559 0.01649 0.04208 2.99161 R6 2.92638 0.04445 0.02123 0.01506 0.03629 2.96267 R7 2.91674 0.04884 0.02381 0.01613 0.03993 2.95667 R8 2.76665 0.01230 0.00254 0.00148 0.00401 2.77066 R9 2.64361 0.02347 0.01777 0.01235 0.03012 2.67373 R10 2.62305 0.01691 0.01299 0.00974 0.02273 2.64578 R11 1.78161 0.02908 0.01353 0.00763 0.02116 1.80277 R12 1.78253 0.02945 0.01391 0.00824 0.02215 1.80468 R13 2.68602 -0.00113 -0.00339 -0.00121 -0.00460 2.68142 R14 1.83757 -0.00241 -0.00162 -0.00048 -0.00211 1.83546 R15 2.68358 -0.00061 -0.00361 -0.00026 -0.00387 2.67971 R16 1.83767 -0.00275 -0.00184 -0.00118 -0.00302 1.83465 R17 2.67814 -0.00122 -0.00485 -0.00125 -0.00610 2.67204 R18 1.83850 -0.00294 -0.00171 -0.00116 -0.00287 1.83563 R19 2.68736 0.00014 -0.00440 0.00208 -0.00232 2.68504 R20 1.83939 -0.00276 -0.00128 -0.00130 -0.00258 1.83681 R21 2.69269 0.00006 -0.00376 0.00080 -0.00296 2.68973 R22 1.83727 -0.00273 -0.00160 -0.00102 -0.00263 1.83465 R23 2.46783 0.03789 0.01856 0.00981 0.02837 2.49619 R24 1.78695 0.03091 0.01438 0.00935 0.02374 1.81069 R25 2.69526 -0.00280 -0.00519 -0.00262 -0.00774 2.68753 R26 2.69654 -0.00157 -0.00159 -0.00070 -0.00116 2.69538 R27 2.68613 -0.00594 -0.00727 -0.00115 -0.00813 2.67800 R28 2.71684 -0.00275 -0.00114 0.00001 -0.00092 2.71592 R29 2.29026 -0.00239 -0.00521 -0.00191 -0.00713 2.28313 R30 2.31113 0.00221 -0.00288 -0.00040 -0.00329 2.30785 R31 2.31541 0.00243 -0.00310 -0.00212 -0.00522 2.31019 R32 2.72699 0.00364 0.00641 0.00280 0.00921 2.73620 R33 2.61734 0.01427 0.01042 0.00511 0.01554 2.63288 R34 2.59667 0.01142 0.00612 0.00227 0.00836 2.60503 R35 2.57575 0.01965 0.00987 0.00517 0.01509 2.59084 R36 2.59536 0.02653 0.01598 0.01054 0.02655 2.62191 R37 1.87134 0.02187 0.01192 0.00632 0.01823 1.88957 R38 2.87583 -0.00455 -0.00765 -0.00145 -0.00910 2.86672 R39 2.07480 0.00056 0.00067 -0.00091 -0.00024 2.07456 R40 2.06924 0.00060 -0.00045 -0.00005 -0.00050 2.06874 R41 2.90859 -0.00347 -0.00535 -0.00126 -0.00631 2.90228 R42 2.07536 0.00064 -0.00024 0.00004 -0.00020 2.07516 R43 2.94396 0.00040 0.00318 0.00471 0.00694 2.95090 R44 2.07826 -0.00048 -0.00027 -0.00081 -0.00108 2.07717 R45 2.92111 0.00034 -0.00027 -0.00139 -0.00120 2.91992 R46 2.08028 0.00077 0.00055 -0.00000 0.00055 2.08083 R47 2.92200 -0.00182 -0.00085 -0.00395 -0.00500 2.91700 R48 2.07974 0.00162 0.00199 -0.00029 0.00169 2.08144 R49 2.92381 -0.00223 0.00158 -0.00438 -0.00341 2.92040 R50 2.06286 0.00038 -0.00007 0.00067 0.00061 2.06346 R51 2.07519 0.00049 0.00087 -0.00041 0.00047 2.07566 R52 2.91164 -0.00648 0.00474 -0.01628 -0.01185 2.89979 R53 2.07776 0.00154 0.00187 0.00064 0.00251 2.08027 R54 2.92754 -0.00474 -0.00044 -0.00935 -0.01004 2.91750 R55 2.06965 0.00058 0.00041 0.00029 0.00070 2.07035 R56 2.85259 0.01453 0.01691 0.00773 0.02464 2.87723 R57 2.07437 0.00095 0.00057 -0.00091 -0.00034 2.07403 R58 2.69432 0.02308 0.01545 0.00908 0.02452 2.71883 R59 2.55127 0.00234 -0.00162 -0.00027 -0.00193 2.54933 R60 1.99496 0.02200 0.01380 0.00809 0.02189 2.01685 R61 1.99056 0.02114 0.01367 0.00771 0.02138 2.01194 A1 1.84651 -0.00877 -0.01460 -0.01034 -0.02561 1.82090 A2 1.85707 -0.00261 -0.00808 -0.00445 -0.01342 1.84365 A3 1.91098 0.00393 0.00761 0.00200 0.00973 1.92072 A4 1.83719 -0.01006 -0.01989 -0.00641 -0.02694 1.81025 A5 2.00201 0.00665 0.01501 0.00743 0.02265 2.02466 A6 1.99858 0.00867 0.01623 0.00933 0.02566 2.02423 A7 1.81773 -0.00272 -0.00723 -0.00900 -0.01671 1.80102 A8 1.83840 -0.01328 -0.02092 -0.01308 -0.03427 1.80413 A9 1.98518 0.00310 0.00842 0.00272 0.01139 1.99657 A10 1.86477 -0.00095 -0.00662 0.00226 -0.00507 1.85970 A11 1.93986 0.00300 0.00534 0.00255 0.00778 1.94764 A12 2.00381 0.00902 0.01747 0.01209 0.02960 2.03341 A13 2.36348 0.01142 0.01279 0.00612 0.01891 2.38239 A14 2.18562 -0.00393 -0.01505 -0.01401 -0.02907 2.15655 A15 2.24974 0.00187 -0.00639 -0.00614 -0.01253 2.23721 A16 2.04433 -0.00113 -0.01304 -0.01058 -0.02362 2.02071 A17 2.01272 -0.00282 -0.02224 -0.00927 -0.03151 1.98121 A18 1.86793 0.00260 0.00549 0.00566 0.01115 1.87908 A19 1.85898 0.00239 0.00460 0.00465 0.00925 1.86823 A20 1.86351 0.00272 0.00582 0.00454 0.01036 1.87387 A21 1.88040 0.00250 0.00701 0.00591 0.01293 1.89332 A22 1.87412 0.00199 0.00522 0.00168 0.00690 1.88102 A23 1.97368 -0.00903 -0.02865 -0.02352 -0.05216 1.92152 A24 1.86870 -0.00349 0.00368 0.00803 0.00887 1.87758 A25 2.02949 -0.00424 0.00219 -0.00863 -0.00740 2.02209 A26 2.09332 -0.00751 -0.00922 -0.00831 -0.01757 2.07575 A27 2.09800 0.00032 0.00255 0.00290 0.00536 2.10336 A28 2.08908 0.00716 0.00605 0.00478 0.01074 2.09982 A29 2.20407 0.00730 0.01252 0.00643 0.01903 2.22311 A30 2.03049 -0.00473 -0.00835 -0.00336 -0.01176 2.01873 A31 2.04846 -0.00257 -0.00421 -0.00308 -0.00734 2.04112 A32 1.93314 -0.00237 -0.00648 -0.00332 -0.00980 1.92334 A33 1.91269 -0.00010 -0.00045 -0.00701 -0.00745 1.90524 A34 1.91773 0.00113 -0.00167 0.00099 -0.00065 1.91708 A35 1.90028 0.00046 0.00394 0.00223 0.00610 1.90638 A36 1.89926 0.00114 0.00295 0.00428 0.00719 1.90645 A37 1.90032 -0.00024 0.00196 0.00302 0.00490 1.90521 A38 1.82128 -0.00489 -0.00725 -0.00690 -0.01384 1.80743 A39 1.97835 0.00134 -0.00156 0.00799 0.00655 1.98490 A40 1.90889 0.00190 -0.00170 0.00083 -0.00092 1.90797 A41 1.92947 0.00298 -0.00071 0.00263 0.00138 1.93086 A42 1.91993 0.00109 0.00891 -0.00240 0.00651 1.92645 A43 1.90443 -0.00239 0.00245 -0.00243 0.00008 1.90451 A44 1.90526 -0.00080 -0.00313 -0.00634 -0.00789 1.89737 A45 1.86822 0.00264 0.00909 0.00904 0.01478 1.88300 A46 1.89269 0.00101 0.00872 0.00622 0.01529 1.90798 A47 2.05897 -0.00287 -0.00739 -0.00881 -0.01472 2.04426 A48 1.89224 -0.00117 -0.00692 -0.00343 -0.01091 1.88133 A49 1.84038 0.00155 0.00148 0.00496 0.00625 1.84664 A50 1.92836 -0.00298 -0.00650 -0.00646 -0.01253 1.91582 A51 1.81707 0.00276 0.00193 -0.00192 -0.00132 1.81575 A52 1.92689 0.00024 0.00490 0.00336 0.00862 1.93550 A53 1.97848 -0.00039 -0.00062 0.00074 0.00098 1.97946 A54 1.90894 0.00179 0.00373 0.00397 0.00745 1.91638 A55 1.90246 -0.00142 -0.00338 0.00018 -0.00331 1.89915 A56 1.89116 -0.00098 -0.00186 -0.00456 -0.00616 1.88500 A57 1.98144 0.00235 0.00797 -0.00547 0.00247 1.98391 A58 1.90355 0.00117 0.00614 0.01287 0.01881 1.92236 A59 1.90511 -0.00227 -0.00620 -0.01015 -0.01726 1.88785 A60 1.89969 -0.00034 -0.00387 0.00340 -0.00023 1.89946 A61 1.88160 -0.00000 -0.00248 0.00434 0.00202 1.88362 A62 1.94836 -0.00005 -0.00563 -0.00355 -0.00842 1.93994 A63 1.94628 -0.00131 -0.00566 -0.00658 -0.01092 1.93536 A64 1.90246 0.00275 0.01099 0.01031 0.02051 1.92297 A65 1.79936 -0.00088 -0.00195 -0.00115 -0.00729 1.79206 A66 1.95333 -0.00097 -0.00156 -0.00018 -0.00028 1.95304 A67 1.91273 0.00020 0.00302 0.00026 0.00437 1.91709 A68 1.97323 0.00323 0.00477 0.00769 0.01378 1.98701 A69 1.96109 -0.00241 -0.00632 -0.00284 -0.00808 1.95302 A70 1.91257 0.00167 0.00882 0.01039 0.01856 1.93113 A71 1.81268 -0.00154 -0.00414 -0.00594 -0.01310 1.79958 A72 1.91182 -0.00092 -0.00222 -0.00282 -0.00503 1.90679 A73 1.88867 -0.00033 -0.00180 -0.00810 -0.00917 1.87950 A74 1.90871 0.00131 -0.00443 0.00985 0.00535 1.91406 A75 1.88867 -0.00382 -0.00073 -0.02036 -0.02068 1.86799 A76 1.90554 0.00301 0.00152 0.02503 0.02617 1.93172 A77 1.96822 0.00079 0.01241 -0.02173 -0.01075 1.95747 A78 1.90438 0.00020 -0.00288 0.00784 0.00533 1.90971 A79 1.88744 -0.00142 -0.00605 0.00066 -0.00483 1.88261 A80 1.86376 -0.00231 -0.00399 -0.00039 -0.00374 1.86003 A81 1.94014 0.00187 0.00207 0.01436 0.01667 1.95681 A82 1.90797 0.00247 0.00273 0.02356 0.02604 1.93401 A83 1.96138 -0.00136 0.01343 -0.03000 -0.01826 1.94312 A84 1.89036 -0.00006 -0.00409 -0.00194 -0.00586 1.88450 A85 1.89901 -0.00054 -0.01019 -0.00447 -0.01443 1.88459 A86 1.97337 0.00384 0.01531 0.00110 0.01525 1.98862 A87 1.94010 -0.00005 0.00284 -0.00924 -0.00604 1.93406 A88 1.79687 -0.00228 -0.01387 0.01640 0.00264 1.79951 A89 2.02183 -0.00448 -0.00011 -0.02099 -0.02100 2.00083 A90 1.88148 0.00041 0.00159 0.00619 0.00806 1.88954 A91 1.82847 0.00275 -0.00954 0.01335 0.00367 1.83214 A92 2.09164 0.01345 0.01145 0.01463 0.02564 2.11728 A93 2.01746 -0.00934 -0.01893 -0.00170 -0.02106 1.99640 A94 2.17211 -0.00412 0.00616 -0.01045 -0.00472 2.16739 A95 2.16020 -0.00524 -0.00275 -0.00338 -0.00623 2.15397 A96 2.09250 0.01541 0.01461 0.01027 0.02477 2.11727 A97 2.03048 -0.01017 -0.01183 -0.00688 -0.01872 2.01176 A98 2.09764 0.00398 0.00270 0.00105 0.00373 2.10138 A99 2.17115 0.00627 0.00996 0.00581 0.01575 2.18690 A100 2.01440 -0.01025 -0.01266 -0.00686 -0.01949 1.99491 A101 2.14806 0.00184 0.00100 0.00004 0.00100 2.14906 A102 2.04276 -0.00640 -0.01395 -0.00627 -0.02020 2.02256 A103 2.09235 0.00456 0.01296 0.00623 0.01921 2.11157 A104 2.07823 0.00412 0.00516 0.00255 0.00768 2.08592 A105 2.08518 -0.00324 -0.00646 -0.00323 -0.00967 2.07551 A106 2.11975 -0.00089 0.00129 0.00068 0.00198 2.12174 D1 -0.95430 0.00549 0.00220 -0.00806 -0.00623 -0.96053 D2 0.99386 -0.01068 -0.03064 -0.02157 -0.05187 0.94199 D3 -3.12061 0.00058 -0.01145 -0.01182 -0.02325 3.13933 D4 2.79578 -0.00405 -0.00985 0.00175 -0.00745 2.78833 D5 0.83368 0.00669 0.01467 0.01365 0.02771 0.86139 D6 -1.37924 -0.00128 -0.00135 0.00146 0.00006 -1.37918 D7 0.91597 0.00825 0.01736 0.01429 0.03127 0.94724 D8 2.87061 -0.00696 -0.01179 -0.00188 -0.01322 2.85739 D9 -1.19755 -0.00022 0.00352 0.00915 0.01260 -1.18495 D10 2.71320 -0.00278 -0.00394 0.00570 0.00221 2.71541 D11 0.75372 0.00447 0.01501 0.01183 0.02640 0.78012 D12 -1.45549 0.00083 0.00255 0.00436 0.00690 -1.44859 D13 -0.74007 0.00618 0.01152 -0.00636 0.00501 -0.73506 D14 1.20032 -0.01014 -0.01784 -0.02386 -0.04157 1.15875 D15 -2.88452 0.00249 0.00292 -0.00543 -0.00249 -2.88701 D16 2.82049 -0.00416 -0.01913 -0.02530 -0.04399 2.77650 D17 0.89444 0.00491 0.00120 -0.01057 -0.00955 0.88490 D18 -1.26494 -0.00431 -0.01229 -0.02371 -0.03627 -1.30121 D19 -3.09042 -0.00081 -0.00382 -0.00495 -0.00876 -3.09918 D20 1.09586 0.00017 -0.00433 -0.00110 -0.00547 1.09039 D21 -0.99150 -0.00017 -0.00542 -0.00109 -0.00649 -0.99799 D22 3.13326 0.00063 0.04263 0.00429 0.04711 -3.10282 D23 -1.04960 0.00183 0.03611 0.00741 0.04335 -1.00625 D24 1.07967 0.00106 0.03695 0.01035 0.04729 1.12696 D25 -3.00053 0.00215 0.06163 0.07534 0.13736 -2.86317 D26 -0.88111 0.00010 0.05765 0.05560 0.11276 -0.76834 D27 1.21720 0.00246 0.06386 0.06662 0.13056 1.34776 D28 1.32665 0.00182 0.03755 0.03854 0.07782 1.40447 D29 -2.95414 -0.00011 0.02802 0.03086 0.05720 -2.89694 D30 -0.84007 0.00114 0.03553 0.03386 0.06934 -0.77073 D31 -1.16292 -0.00224 -0.03664 -0.04677 -0.08463 -1.24755 D32 3.07528 -0.00081 -0.03023 -0.04244 -0.07154 3.00374 D33 0.97503 0.00003 -0.02992 -0.03747 -0.06729 0.90773 D34 -0.96077 -0.00139 -0.00568 -0.02338 -0.02982 -0.99059 D35 -3.11094 -0.00076 -0.01772 0.01014 -0.00704 -3.11798 D36 1.12175 0.00143 -0.01093 0.00701 -0.00370 1.11805 D37 3.04884 0.00024 -0.01926 -0.00306 -0.02164 3.02720 D38 -1.08931 -0.00181 -0.00408 -0.03157 -0.03654 -1.12585 D39 1.00740 0.00030 -0.01367 -0.01274 -0.02621 0.98118 D40 3.10191 -0.00080 0.00026 -0.02389 -0.02355 3.07836 D41 -0.10417 -0.00114 -0.04221 0.01622 -0.02607 -0.13024 D42 -2.80472 0.00184 0.04400 0.07706 0.12142 -2.68330 D43 -0.55770 -0.00047 0.03894 0.06801 0.10781 -0.44989 D44 1.42011 0.00312 0.04904 0.08119 0.13030 1.55041 D45 2.82757 0.00002 -0.01230 -0.01674 -0.02940 2.79816 D46 0.69777 0.00042 -0.00926 -0.01305 -0.02324 0.67453 D47 -1.34171 0.00046 -0.00864 -0.01380 -0.02271 -1.36442 D48 -3.10257 -0.00014 0.00770 -0.02433 -0.01657 -3.11913 D49 1.04785 -0.00039 0.01441 -0.03114 -0.01680 1.03105 D50 -1.05659 -0.00005 0.00609 -0.02824 -0.02207 -1.07866 D51 -0.91151 0.00161 0.03606 -0.01421 0.02220 -0.88931 D52 1.39734 -0.00128 0.05192 -0.05155 0.00065 1.39799 D53 -2.93667 0.00069 0.03499 -0.03164 0.00375 -2.93292 D54 1.19834 0.00064 0.00010 0.00818 0.00734 1.20567 D55 -0.93795 -0.00012 -0.00404 0.00789 0.00488 -0.93307 D56 -3.02620 0.00073 0.00483 0.01012 0.01506 -3.01115 D57 -1.86291 0.00069 0.00958 0.01710 0.02561 -1.83730 D58 2.28399 -0.00007 0.00544 0.01682 0.02316 2.30715 D59 0.19574 0.00079 0.01432 0.01904 0.03333 0.22907 D60 0.00848 0.00153 0.01968 0.02450 0.04391 0.05240 D61 -3.13251 0.00047 0.01295 0.00974 0.02260 -3.10992 D62 3.07014 0.00116 0.01011 0.01553 0.02543 3.09558 D63 -0.07085 0.00011 0.00338 0.00078 0.00411 -0.06674 D64 3.10801 -0.00032 -0.00811 -0.00863 -0.01708 3.09093 D65 -0.02907 -0.00056 -0.01006 -0.00996 -0.02021 -0.04928 D66 0.04657 0.00041 0.00193 0.00088 0.00275 0.04933 D67 -3.09051 0.00016 -0.00002 -0.00045 -0.00038 -3.09089 D68 -3.08047 -0.00122 -0.01197 -0.01522 -0.02748 -3.10794 D69 0.06055 -0.00022 -0.00561 -0.00108 -0.00666 0.05389 D70 0.04102 -0.00136 -0.01504 -0.01624 -0.03148 0.00954 D71 -3.10115 -0.00036 -0.00869 -0.00210 -0.01066 -3.11181 D72 3.11935 0.00008 0.00270 0.00222 0.00497 3.12432 D73 -0.02027 -0.00016 0.00258 -0.00021 0.00240 -0.01786 D74 -0.00195 0.00024 0.00583 0.00325 0.00906 0.00711 D75 -3.14157 0.00000 0.00571 0.00082 0.00649 -3.13508 D76 1.22680 0.00031 0.02628 0.02109 0.04777 1.27457 D77 -3.02459 0.00155 0.02395 0.01483 0.03843 -2.98616 D78 -0.89773 0.00076 0.02189 0.01845 0.04028 -0.85745 D79 -2.95208 -0.00098 0.02424 0.01179 0.03640 -2.91568 D80 -0.92029 0.00026 0.02191 0.00553 0.02706 -0.89323 D81 1.20657 -0.00053 0.01985 0.00915 0.02891 1.23548 D82 -0.88309 -0.00035 0.03049 0.01916 0.05009 -0.83300 D83 1.14870 0.00089 0.02816 0.01290 0.04075 1.18945 D84 -3.00763 0.00009 0.02610 0.01653 0.04260 -2.96502 D85 -0.87952 0.00206 -0.00920 -0.02005 -0.02921 -0.90873 D86 -3.04530 0.00123 -0.01390 -0.00391 -0.01768 -3.06298 D87 1.18839 0.00271 -0.00508 -0.00532 -0.01034 1.17805 D88 1.15825 -0.00125 -0.01987 -0.02189 -0.04159 1.11665 D89 -1.00753 -0.00208 -0.02457 -0.00576 -0.03006 -1.03759 D90 -3.05703 -0.00060 -0.01576 -0.00716 -0.02272 -3.07975 D91 -3.01127 0.00044 -0.00773 -0.02479 -0.03257 -3.04384 D92 1.10613 -0.00038 -0.01244 -0.00865 -0.02103 1.08510 D93 -0.94336 0.00110 -0.00362 -0.01006 -0.01370 -0.95706 D94 2.27395 -0.00091 -0.06190 -0.10331 -0.16574 2.10821 D95 0.18268 0.00118 -0.05115 -0.09308 -0.14463 0.03805 D96 -1.87138 0.00192 -0.05284 -0.09264 -0.14545 -2.01683 D97 -1.85425 -0.00182 -0.06372 -0.11056 -0.17460 -2.02885 D98 2.33766 0.00027 -0.05297 -0.10033 -0.15349 2.18417 D99 0.28360 0.00100 -0.05467 -0.09989 -0.15430 0.12930 D100 0.26089 -0.00398 -0.07646 -0.11680 -0.19322 0.06767 D101 -1.83038 -0.00188 -0.06571 -0.10657 -0.17211 -2.00249 D102 2.39874 -0.00115 -0.06741 -0.10613 -0.17292 2.22582 D103 -2.68483 0.00135 -0.01605 -0.04339 -0.05917 -2.74401 D104 -0.55436 -0.00080 -0.02382 -0.04647 -0.07008 -0.62444 D105 1.45999 -0.00237 -0.02903 -0.06005 -0.08925 1.37073 D106 1.50204 0.00341 -0.00905 -0.03470 -0.04364 1.45840 D107 -2.65067 0.00126 -0.01682 -0.03778 -0.05455 -2.70522 D108 -0.63632 -0.00032 -0.02203 -0.05136 -0.07372 -0.71004 D109 -0.62843 0.00240 -0.01096 -0.04043 -0.05145 -0.67988 D110 1.50204 0.00026 -0.01873 -0.04350 -0.06236 1.43968 D111 -2.76679 -0.00132 -0.02393 -0.05709 -0.08153 -2.84833 D112 2.97136 0.00486 -0.01589 0.12301 0.10734 3.07871 D113 -1.20958 0.00145 -0.01176 0.08983 0.07803 -1.13155 D114 0.88813 0.00031 -0.01334 0.08203 0.06868 0.95681 D115 -1.20022 0.00355 -0.01734 0.10627 0.08895 -1.11126 D116 0.90203 0.00014 -0.01321 0.07309 0.05964 0.96167 D117 2.99973 -0.00100 -0.01479 0.06529 0.05029 3.05002 D118 0.86067 0.00190 -0.02689 0.10721 0.08042 0.94109 D119 2.96291 -0.00152 -0.02275 0.07403 0.05111 3.01402 D120 -1.22257 -0.00265 -0.02433 0.06622 0.04176 -1.18081 D121 0.26601 0.00212 0.05432 0.09405 0.14842 0.41444 D122 -1.87250 0.00052 0.05476 0.09010 0.14450 -1.72799 D123 2.38003 0.00246 0.06015 0.09977 0.16034 2.54037 D124 2.35872 0.00089 0.04360 0.08591 0.12909 2.48782 D125 0.22021 -0.00071 0.04404 0.08197 0.12518 0.34539 D126 -1.81045 0.00124 0.04943 0.09163 0.14101 -1.66944 D127 -1.84206 -0.00062 0.04216 0.08520 0.12686 -1.71520 D128 2.30261 -0.00222 0.04260 0.08126 0.12294 2.42555 D129 0.27195 -0.00027 0.04799 0.09092 0.13877 0.41073 D130 -2.81971 -0.00011 0.06758 -0.12250 -0.05497 -2.87468 D131 1.33174 -0.00004 0.05951 -0.12165 -0.06200 1.26973 D132 -0.76664 0.00153 0.06653 -0.09609 -0.02946 -0.79611 D133 1.34979 0.00037 0.06579 -0.10702 -0.04117 1.30861 D134 -0.78195 0.00044 0.05772 -0.10617 -0.04821 -0.83016 D135 -2.88033 0.00201 0.06473 -0.08061 -0.01567 -2.89600 D136 -0.75763 0.00059 0.06564 -0.10359 -0.03788 -0.79551 D137 -2.88937 0.00066 0.05757 -0.10274 -0.04492 -2.93429 D138 1.29544 0.00222 0.06458 -0.07718 -0.01238 1.28306 D139 -1.33715 0.00253 -0.07655 0.09448 0.01798 -1.31917 D140 2.67792 0.00310 -0.09526 0.12715 0.03201 2.70993 D141 0.63711 0.00205 -0.08423 0.11861 0.03448 0.67159 D142 0.75067 -0.00004 -0.07125 0.08356 0.01217 0.76283 D143 -1.51745 0.00053 -0.08996 0.11623 0.02621 -1.49125 D144 2.72492 -0.00052 -0.07893 0.10768 0.02867 2.75359 D145 2.84403 -0.00135 -0.07460 0.05923 -0.01541 2.82862 D146 0.57591 -0.00077 -0.09331 0.09190 -0.00137 0.57454 D147 -1.46490 -0.00182 -0.08228 0.08336 0.00109 -1.46380 D148 0.59435 -0.00345 -0.11389 -0.09105 -0.20467 0.38968 D149 -2.61509 -0.00310 -0.15857 -0.04780 -0.20603 -2.82111 D150 2.87835 -0.00210 -0.08935 -0.11802 -0.20774 2.67061 D151 -0.33109 -0.00174 -0.13403 -0.07476 -0.20909 -0.54018 D152 -1.33462 -0.00221 -0.09412 -0.11287 -0.20700 -1.54162 D153 1.73913 -0.00185 -0.13880 -0.06961 -0.20835 1.53077 D154 3.13410 -0.00016 0.00201 -0.00109 0.00096 3.13506 D155 -0.01472 0.00000 0.00093 -0.00057 0.00034 -0.01438 D156 -0.00957 0.00008 0.00212 0.00145 0.00366 -0.00591 D157 3.12480 0.00025 0.00105 0.00197 0.00304 3.12784 D158 -0.00436 -0.00009 -0.00431 -0.00178 -0.00615 -0.01051 D159 -3.13858 -0.00025 -0.00319 -0.00230 -0.00547 3.13914 D160 3.13259 0.00013 -0.00242 -0.00045 -0.00296 3.12963 D161 -0.00162 -0.00003 -0.00130 -0.00097 -0.00228 -0.00390 Item Value Threshold Converged? Maximum Force 0.054899 0.002500 NO RMS Force 0.008977 0.001667 NO Maximum Displacement 1.052080 0.010000 NO RMS Displacement 0.206285 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.631596 2.667460 -1.071990 2 15 0 -1.529781 0.106814 -2.202939 3 8 0 -1.638750 1.545873 -1.552233 4 8 0 0.310824 1.935130 -0.064667 5 8 0 -2.877207 -0.577470 -1.785659 6 8 0 0.293226 2.958516 -2.301341 7 8 0 -0.401642 -0.583667 -1.367161 8 8 0 -2.162362 -2.318965 0.271883 9 8 0 4.223725 0.383905 3.583083 10 8 0 3.370877 2.807086 2.997088 11 8 0 -3.914404 0.293468 2.213811 12 8 0 -4.447714 -3.220410 1.762242 13 8 0 -6.624328 0.376652 -0.642954 14 8 0 2.681622 0.279646 0.529443 15 8 0 -4.655537 -1.363434 -0.728018 16 8 0 -1.374377 3.816469 -0.539697 17 8 0 -1.355530 0.112093 -3.658708 18 8 0 -7.063794 0.043112 1.492216 19 8 0 5.480620 0.773006 -0.472267 20 8 0 6.813632 -3.196185 -2.189993 21 7 0 4.537190 -1.129375 0.420772 22 7 0 6.132299 -1.235167 -1.280946 23 6 0 1.591545 2.414530 0.298384 24 6 0 -3.523812 -0.530446 -0.544720 25 6 0 3.679410 -0.370585 1.306754 26 6 0 2.266077 1.440768 1.246065 27 6 0 -2.661805 -1.037493 0.620869 28 6 0 4.361703 0.705922 2.208999 29 6 0 3.573000 1.988771 1.861810 30 6 0 -3.530023 -1.037261 1.897162 31 6 0 -4.820920 -1.847545 1.719038 32 6 0 -5.536793 -1.480979 0.401198 33 6 0 -6.460087 -0.273934 0.494858 34 6 0 5.382204 -0.444071 -0.449559 35 6 0 6.095728 -2.618085 -1.386920 36 6 0 4.435901 -2.502591 0.354892 37 6 0 5.167621 -3.256150 -0.491669 38 1 0 -0.154370 3.184292 -3.112985 39 1 0 -0.423543 -1.537350 -1.412180 40 1 0 -1.840291 -2.741237 1.085119 41 1 0 4.902722 -0.278555 3.789645 42 1 0 2.986465 3.643474 2.686854 43 1 0 -3.110737 0.831612 2.310266 44 1 0 -5.261902 -3.749201 1.756291 45 1 0 -6.029997 0.029384 -1.309493 46 1 0 6.760342 -0.750511 -1.889638 47 1 0 1.484524 3.387448 0.795535 48 1 0 2.210781 2.534429 -0.596379 49 1 0 -3.837902 0.501219 -0.337599 50 1 0 3.198851 -1.078553 1.996734 51 1 0 1.574781 1.173263 2.060335 52 1 0 -1.827895 -0.335303 0.778064 53 1 0 5.415845 0.839456 1.957443 54 1 0 4.137937 2.529347 1.090392 55 1 0 -2.961647 -1.485507 2.726532 56 1 0 -5.492399 -1.600422 2.548706 57 1 0 -6.190401 -2.316890 0.120801 58 1 0 3.732744 -2.950414 1.021295 59 1 0 5.070781 -4.316027 -0.520095 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1416743 0.0463912 0.0447848 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5122.7238965507 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.15902456 A.U. after 13 cycles Convg = 0.5481D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.033939178 RMS 0.005444220 Step number 6 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.62D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00231 0.00280 0.00514 0.00659 0.00870 Eigenvalues --- 0.01152 0.01205 0.01315 0.01320 0.01333 Eigenvalues --- 0.01338 0.01344 0.01434 0.02019 0.02110 Eigenvalues --- 0.02425 0.02465 0.02512 0.02585 0.02644 Eigenvalues --- 0.02661 0.02667 0.02737 0.02808 0.02857 Eigenvalues --- 0.03012 0.03156 0.03406 0.03657 0.04085 Eigenvalues --- 0.04247 0.04642 0.04831 0.04917 0.04957 Eigenvalues --- 0.05069 0.05082 0.05181 0.05230 0.05238 Eigenvalues --- 0.05265 0.05301 0.05357 0.05394 0.05431 Eigenvalues --- 0.05471 0.05501 0.05574 0.05856 0.05891 Eigenvalues --- 0.06063 0.06096 0.06214 0.06447 0.06770 Eigenvalues --- 0.07125 0.07176 0.07835 0.08333 0.08529 Eigenvalues --- 0.09327 0.10157 0.10640 0.11183 0.11669 Eigenvalues --- 0.13226 0.13913 0.14051 0.14101 0.14870 Eigenvalues --- 0.14976 0.15112 0.15488 0.15520 0.15754 Eigenvalues --- 0.15958 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16011 0.16012 0.16032 Eigenvalues --- 0.16611 0.16702 0.17254 0.17423 0.18909 Eigenvalues --- 0.19640 0.19668 0.19907 0.21307 0.21743 Eigenvalues --- 0.21797 0.22066 0.22079 0.22142 0.22353 Eigenvalues --- 0.23503 0.24530 0.24664 0.24914 0.25000 Eigenvalues --- 0.25006 0.25030 0.25059 0.25405 0.25580 Eigenvalues --- 0.25693 0.26238 0.26866 0.26982 0.27056 Eigenvalues --- 0.27543 0.27905 0.28012 0.33615 0.33939 Eigenvalues --- 0.34034 0.34245 0.34283 0.34311 0.34411 Eigenvalues --- 0.34437 0.34441 0.34479 0.34602 0.37131 Eigenvalues --- 0.37271 0.37957 0.38006 0.38277 0.41136 Eigenvalues --- 0.41236 0.41318 0.41433 0.41500 0.41559 Eigenvalues --- 0.48498 0.49026 0.49554 0.50969 0.51199 Eigenvalues --- 0.51246 0.51352 0.51385 0.51422 0.54136 Eigenvalues --- 0.55128 0.55944 0.56956 0.61015 0.62787 Eigenvalues --- 0.63089 0.71726 0.77026 0.77176 0.80316 Eigenvalues --- 0.91524 0.92317 0.93203 0.94068 0.94772 Eigenvalues --- 0.95014 0.96412 0.97236 0.98189 1.00593 Eigenvalues --- 1.032831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.597 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.28699 -1.28699 Cosine: 0.597 > 0.500 Length: 1.675 GDIIS step was calculated using 2 of the last 6 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.499 Iteration 1 RMS(Cart)= 0.18385228 RMS(Int)= 0.00594689 Iteration 2 RMS(Cart)= 0.01289258 RMS(Int)= 0.00094365 Iteration 3 RMS(Cart)= 0.00006497 RMS(Int)= 0.00094287 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00094287 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.98968 0.03394 0.02723 0.01141 0.03865 3.02833 R2 2.95134 0.02519 0.02247 0.00950 0.03197 2.98331 R3 2.95868 0.03245 0.02709 0.01211 0.03920 2.99788 R4 2.77428 0.00826 0.00241 0.00134 0.00374 2.77803 R5 2.99161 0.03235 0.02704 0.01203 0.03907 3.03068 R6 2.96267 0.02743 0.02332 0.00969 0.03301 2.99568 R7 2.95667 0.03068 0.02566 0.01117 0.03684 2.99351 R8 2.77066 0.00684 0.00258 0.00056 0.00314 2.77380 R9 2.67373 0.01537 0.01935 0.00970 0.02905 2.70278 R10 2.64578 0.01061 0.01460 0.00644 0.02104 2.66682 R11 1.80277 0.01732 0.01360 0.00492 0.01852 1.82129 R12 1.80468 0.01787 0.01423 0.00561 0.01984 1.82452 R13 2.68142 -0.00100 -0.00296 -0.00193 -0.00489 2.67653 R14 1.83546 -0.00145 -0.00135 -0.00057 -0.00192 1.83354 R15 2.67971 -0.00018 -0.00249 -0.00027 -0.00276 2.67695 R16 1.83465 -0.00162 -0.00194 -0.00070 -0.00264 1.83201 R17 2.67204 -0.00073 -0.00392 -0.00129 -0.00521 2.66683 R18 1.83563 -0.00176 -0.00185 -0.00073 -0.00258 1.83305 R19 2.68504 -0.00001 -0.00149 0.00003 -0.00146 2.68358 R20 1.83681 -0.00114 -0.00166 0.00028 -0.00138 1.83544 R21 2.68973 -0.00060 -0.00190 -0.00161 -0.00351 2.68622 R22 1.83465 -0.00129 -0.00169 0.00003 -0.00166 1.83299 R23 2.49619 0.02265 0.01823 0.00662 0.02485 2.52104 R24 1.81069 0.01891 0.01525 0.00628 0.02153 1.83222 R25 2.68753 -0.00121 -0.00497 0.00089 -0.00403 2.68350 R26 2.69538 0.00023 -0.00075 0.00389 0.00511 2.70049 R27 2.67800 -0.00069 -0.00522 0.00648 0.00124 2.67924 R28 2.71592 -0.00030 -0.00059 0.00266 0.00213 2.71806 R29 2.28313 -0.00017 -0.00458 0.00013 -0.00445 2.27868 R30 2.30785 0.00223 -0.00211 0.00040 -0.00171 2.30614 R31 2.31019 0.00140 -0.00335 -0.00113 -0.00448 2.30571 R32 2.73620 0.00430 0.00592 0.00800 0.01391 2.75011 R33 2.63288 0.00829 0.00999 0.00326 0.01326 2.64613 R34 2.60503 0.00619 0.00537 0.00080 0.00615 2.61118 R35 2.59084 0.01064 0.00970 0.00162 0.01134 2.60218 R36 2.62191 0.01619 0.01706 0.00682 0.02390 2.64581 R37 1.88957 0.01277 0.01172 0.00381 0.01553 1.90510 R38 2.86672 -0.00249 -0.00585 -0.00135 -0.00720 2.85953 R39 2.07456 0.00032 -0.00015 -0.00004 -0.00020 2.07436 R40 2.06874 0.00017 -0.00032 -0.00073 -0.00105 2.06769 R41 2.90228 -0.00194 -0.00405 0.00013 -0.00393 2.89835 R42 2.07516 -0.00004 -0.00013 -0.00136 -0.00149 2.07367 R43 2.95090 0.00096 0.00446 0.00384 0.00640 2.95730 R44 2.07717 -0.00049 -0.00070 -0.00092 -0.00162 2.07556 R45 2.91992 -0.00037 -0.00077 -0.00272 -0.00244 2.91748 R46 2.08083 0.00010 0.00035 -0.00102 -0.00067 2.08016 R47 2.91700 0.00010 -0.00321 0.00425 0.00096 2.91796 R48 2.08144 0.00064 0.00109 -0.00075 0.00034 2.08178 R49 2.92040 -0.00191 -0.00219 -0.00518 -0.00835 2.91205 R50 2.06346 0.00025 0.00039 0.00014 0.00053 2.06399 R51 2.07566 -0.00049 0.00030 -0.00250 -0.00220 2.07345 R52 2.89979 -0.00138 -0.00762 0.00369 -0.00391 2.89588 R53 2.08027 0.00069 0.00161 -0.00021 0.00140 2.08167 R54 2.91750 -0.00148 -0.00645 0.00044 -0.00599 2.91151 R55 2.07035 0.00050 0.00045 0.00066 0.00111 2.07146 R56 2.87723 0.01026 0.01583 0.00970 0.02554 2.90277 R57 2.07403 0.00036 -0.00022 -0.00076 -0.00098 2.07305 R58 2.71883 0.01292 0.01575 0.00394 0.01969 2.73852 R59 2.54933 0.00178 -0.00124 0.00044 -0.00083 2.54850 R60 2.01685 0.01278 0.01407 0.00442 0.01849 2.03534 R61 2.01194 0.01228 0.01374 0.00432 0.01806 2.02999 A1 1.82090 -0.00491 -0.01646 -0.00277 -0.01966 1.80124 A2 1.84365 -0.00143 -0.00862 -0.00047 -0.00970 1.83395 A3 1.92072 0.00215 0.00625 0.00063 0.00698 1.92770 A4 1.81025 -0.00550 -0.01731 -0.00239 -0.02015 1.79009 A5 2.02466 0.00348 0.01455 0.00166 0.01634 2.04100 A6 2.02423 0.00469 0.01649 0.00257 0.01910 2.04333 A7 1.80102 -0.00135 -0.01074 -0.00053 -0.01160 1.78942 A8 1.80413 -0.00671 -0.02202 -0.00041 -0.02263 1.78150 A9 1.99657 0.00160 0.00732 0.00171 0.00920 2.00577 A10 1.85970 -0.00118 -0.00326 -0.00373 -0.00750 1.85220 A11 1.94764 0.00178 0.00500 0.00098 0.00590 1.95354 A12 2.03341 0.00463 0.01902 0.00139 0.02042 2.05382 A13 2.38239 0.00666 0.01215 0.00324 0.01539 2.39778 A14 2.15655 -0.00267 -0.01868 -0.00792 -0.02659 2.12996 A15 2.23721 0.00097 -0.00805 -0.00292 -0.01097 2.22624 A16 2.02071 -0.00089 -0.01518 -0.00699 -0.02216 1.99855 A17 1.98121 -0.00054 -0.02024 0.00104 -0.01920 1.96201 A18 1.87908 0.00204 0.00717 0.00575 0.01292 1.89200 A19 1.86823 0.00166 0.00594 0.00378 0.00972 1.87795 A20 1.87387 0.00126 0.00666 -0.00026 0.00639 1.88026 A21 1.89332 0.00141 0.00831 0.00287 0.01118 1.90450 A22 1.88102 0.00132 0.00443 0.00279 0.00722 1.88824 A23 1.92152 -0.00387 -0.03352 -0.00144 -0.03496 1.88656 A24 1.87758 -0.00100 0.00570 0.01355 0.01351 1.89109 A25 2.02209 -0.00185 -0.00476 0.01312 0.00776 2.02985 A26 2.07575 -0.00228 -0.01129 0.00621 -0.00517 2.07058 A27 2.10336 -0.00119 0.00345 -0.00567 -0.00235 2.10101 A28 2.09982 0.00344 0.00690 -0.00150 0.00528 2.10510 A29 2.22311 0.00401 0.01223 0.00267 0.01495 2.23806 A30 2.01873 -0.00237 -0.00756 0.00010 -0.00748 2.01124 A31 2.04112 -0.00164 -0.00472 -0.00277 -0.00751 2.03360 A32 1.92334 -0.00145 -0.00630 -0.00268 -0.00897 1.91437 A33 1.90524 0.00013 -0.00479 0.00075 -0.00403 1.90120 A34 1.91708 0.00064 -0.00042 -0.00131 -0.00171 1.91537 A35 1.90638 0.00012 0.00392 0.00041 0.00425 1.91063 A36 1.90645 0.00060 0.00462 0.00043 0.00501 1.91145 A37 1.90521 -0.00003 0.00315 0.00246 0.00553 1.91074 A38 1.80743 -0.00304 -0.00889 -0.00942 -0.01813 1.78930 A39 1.98490 0.00067 0.00421 -0.00012 0.00423 1.98913 A40 1.90797 0.00116 -0.00059 -0.00352 -0.00414 1.90383 A41 1.93086 0.00224 0.00089 0.01429 0.01494 1.94580 A42 1.92645 0.00045 0.00418 0.00269 0.00678 1.93322 A43 1.90451 -0.00146 0.00005 -0.00394 -0.00394 1.90057 A44 1.89737 0.00026 -0.00507 0.00399 0.00150 1.89886 A45 1.88300 0.00019 0.00950 -0.00050 0.00286 1.88586 A46 1.90798 0.00045 0.00983 -0.00255 0.00851 1.91650 A47 2.04426 -0.00041 -0.00946 0.00835 0.00140 2.04565 A48 1.88133 -0.00149 -0.00701 -0.00933 -0.01744 1.86388 A49 1.84664 0.00108 0.00402 -0.00073 0.00386 1.85050 A50 1.91582 -0.00109 -0.00805 0.00126 -0.00599 1.90983 A51 1.81575 0.00118 -0.00085 -0.00165 -0.00459 1.81116 A52 1.93550 -0.00009 0.00554 -0.00047 0.00545 1.94095 A53 1.97946 -0.00017 0.00063 0.00059 0.00282 1.98228 A54 1.91638 0.00074 0.00479 -0.00181 0.00258 1.91897 A55 1.89915 -0.00058 -0.00213 0.00213 -0.00038 1.89877 A56 1.88500 -0.00100 -0.00396 0.00021 -0.00356 1.88144 A57 1.98391 0.00221 0.00159 0.01095 0.01246 1.99637 A58 1.92236 -0.00006 0.01208 -0.00934 0.00265 1.92501 A59 1.88785 -0.00155 -0.01109 0.00610 -0.00543 1.88241 A60 1.89946 0.00034 -0.00015 -0.00149 -0.00160 1.89786 A61 1.88362 -0.00001 0.00130 -0.00653 -0.00513 1.87848 A62 1.93994 -0.00046 -0.00541 -0.00740 -0.01133 1.92861 A63 1.93536 -0.00146 -0.00702 -0.01129 -0.01629 1.91907 A64 1.92297 0.00187 0.01318 0.00366 0.01544 1.93841 A65 1.79206 0.00046 -0.00469 0.00080 -0.01154 1.78053 A66 1.95304 -0.00069 -0.00018 0.00492 0.00723 1.96027 A67 1.91709 0.00011 0.00281 0.00900 0.01408 1.93118 A68 1.98701 0.00145 0.00885 0.00168 0.01269 1.99970 A69 1.95302 -0.00106 -0.00519 0.00089 -0.00221 1.95081 A70 1.93113 0.00120 0.01192 0.00780 0.01861 1.94974 A71 1.79958 -0.00061 -0.00842 -0.00555 -0.01927 1.78030 A72 1.90679 -0.00051 -0.00323 -0.00067 -0.00375 1.90303 A73 1.87950 -0.00071 -0.00589 -0.00552 -0.01036 1.86914 A74 1.91406 0.00079 0.00344 0.00126 0.00457 1.91863 A75 1.86799 -0.00158 -0.01329 -0.00204 -0.01515 1.85284 A76 1.93172 0.00088 0.01682 -0.01012 0.00651 1.93822 A77 1.95747 0.00027 -0.00691 0.01224 0.00486 1.96233 A78 1.90971 0.00001 0.00343 -0.00227 0.00120 1.91092 A79 1.88261 -0.00038 -0.00310 0.00069 -0.00225 1.88037 A80 1.86003 -0.00170 -0.00240 0.00178 -0.00050 1.85953 A81 1.95681 0.00091 0.01071 0.00340 0.01411 1.97092 A82 1.93401 0.00091 0.01673 -0.01024 0.00653 1.94055 A83 1.94312 0.00037 -0.01173 0.01177 -0.00033 1.94279 A84 1.88450 0.00032 -0.00376 0.00076 -0.00320 1.88131 A85 1.88459 -0.00080 -0.00927 -0.00743 -0.01684 1.86774 A86 1.98862 0.00088 0.00980 0.00087 0.01039 1.99900 A87 1.93406 0.00178 -0.00388 0.01426 0.01056 1.94462 A88 1.79951 -0.00052 0.00170 0.01121 0.01290 1.81241 A89 2.00083 -0.00317 -0.01349 -0.01059 -0.02404 1.97679 A90 1.88954 0.00012 0.00518 -0.01190 -0.00690 1.88264 A91 1.83214 0.00116 0.00236 -0.00301 -0.00092 1.83122 A92 2.11728 0.00721 0.01648 0.00257 0.01869 2.13598 A93 1.99640 -0.00190 -0.01354 0.01219 -0.00167 1.99473 A94 2.16739 -0.00539 -0.00303 -0.01749 -0.02082 2.14657 A95 2.15397 -0.00236 -0.00400 0.00249 -0.00161 2.15236 A96 2.11727 0.00755 0.01591 -0.00164 0.01418 2.13145 A97 2.01176 -0.00519 -0.01203 -0.00034 -0.01241 1.99935 A98 2.10138 0.00215 0.00240 -0.00016 0.00223 2.10361 A99 2.18690 0.00387 0.01012 0.00427 0.01438 2.20128 A100 1.99491 -0.00602 -0.01252 -0.00411 -0.01662 1.97830 A101 2.14906 0.00154 0.00064 0.00277 0.00339 2.15245 A102 2.02256 -0.00369 -0.01298 -0.00360 -0.01658 2.00598 A103 2.11157 0.00216 0.01235 0.00083 0.01319 2.12475 A104 2.08592 0.00224 0.00494 0.00096 0.00587 2.09178 A105 2.07551 -0.00174 -0.00621 -0.00131 -0.00752 2.06799 A106 2.12174 -0.00049 0.00128 0.00033 0.00161 2.12335 D1 -0.96053 0.00234 -0.00400 -0.01180 -0.01606 -0.97659 D2 0.94199 -0.00614 -0.03333 -0.01566 -0.04873 0.89326 D3 3.13933 -0.00001 -0.01494 -0.01243 -0.02736 3.11197 D4 2.78833 -0.00147 -0.00478 0.01021 0.00590 2.79424 D5 0.86139 0.00384 0.01781 0.01256 0.02994 0.89134 D6 -1.37918 -0.00026 0.00004 0.00998 0.00996 -1.36922 D7 0.94724 0.00476 0.02009 0.01095 0.03079 0.97804 D8 2.85739 -0.00326 -0.00849 0.00684 -0.00135 2.85604 D9 -1.18495 0.00010 0.00810 0.00886 0.01692 -1.16804 D10 2.71541 -0.00116 0.00142 0.00912 0.01088 2.72629 D11 0.78012 0.00287 0.01697 0.01348 0.03013 0.81025 D12 -1.44859 0.00100 0.00443 0.01091 0.01532 -1.43327 D13 -0.73506 0.00289 0.00322 -0.00675 -0.00365 -0.73871 D14 1.15875 -0.00543 -0.02671 -0.00870 -0.03531 1.12344 D15 -2.88701 0.00085 -0.00160 -0.00901 -0.01060 -2.89761 D16 2.77650 -0.00280 -0.02827 -0.02132 -0.04928 2.72722 D17 0.88490 0.00173 -0.00613 -0.01928 -0.02553 0.85937 D18 -1.30121 -0.00299 -0.02331 -0.01851 -0.04201 -1.34321 D19 -3.09918 -0.00049 -0.00563 -0.00284 -0.00844 -3.10762 D20 1.09039 0.00017 -0.00352 -0.00216 -0.00572 1.08466 D21 -0.99799 -0.00025 -0.00417 -0.00483 -0.00898 -1.00697 D22 -3.10282 0.00025 0.03027 0.00971 0.04010 -3.06273 D23 -1.00625 0.00136 0.02786 0.02092 0.04871 -0.95754 D24 1.12696 0.00079 0.03039 0.01313 0.04346 1.17042 D25 -2.86317 0.00200 0.08826 0.08131 0.16975 -2.69342 D26 -0.76834 0.00074 0.07246 0.09603 0.16824 -0.60010 D27 1.34776 0.00222 0.08390 0.08832 0.17230 1.52006 D28 1.40447 0.00096 0.05000 0.03278 0.08596 1.49043 D29 -2.89694 0.00039 0.03676 0.02278 0.05638 -2.84055 D30 -0.77073 0.00082 0.04455 0.02907 0.07360 -0.69713 D31 -1.24755 -0.00154 -0.05438 -0.04628 -0.10272 -1.35027 D32 3.00374 -0.00099 -0.04597 -0.04091 -0.08490 2.91883 D33 0.90773 -0.00020 -0.04324 -0.03983 -0.08299 0.82474 D34 -0.99059 -0.00062 -0.01916 0.00178 -0.01767 -1.00826 D35 -3.11798 -0.00044 -0.00452 -0.01254 -0.01694 -3.13492 D36 1.11805 0.00047 -0.00238 -0.00671 -0.00891 1.10913 D37 3.02720 -0.00032 -0.01390 -0.01967 -0.03349 2.99371 D38 -1.12585 -0.00044 -0.02348 -0.00185 -0.02559 -1.15143 D39 0.98118 -0.00020 -0.01684 -0.01618 -0.03285 0.94833 D40 3.07836 0.00287 -0.01514 0.09622 0.08152 -3.12330 D41 -0.13024 0.00153 -0.01675 0.05228 0.03509 -0.09514 D42 -2.68330 0.00049 0.07802 0.06295 0.14132 -2.54198 D43 -0.44989 0.00028 0.06928 0.07575 0.14606 -0.30383 D44 1.55041 0.00189 0.08373 0.07331 0.15663 1.70704 D45 2.79816 -0.00024 -0.01889 -0.02930 -0.04903 2.74913 D46 0.67453 -0.00016 -0.01493 -0.02969 -0.04668 0.62786 D47 -1.36442 -0.00011 -0.01459 -0.03104 -0.04624 -1.41067 D48 -3.11913 0.00021 -0.01064 -0.02424 -0.03492 3.12914 D49 1.03105 0.00005 -0.01079 -0.02595 -0.03677 0.99429 D50 -1.07866 0.00011 -0.01418 -0.03218 -0.04639 -1.12505 D51 -0.88931 0.00173 0.01426 0.02772 0.04204 -0.84728 D52 1.39799 -0.00031 0.00042 0.02667 0.02706 1.42505 D53 -2.93292 0.00147 0.00241 0.03462 0.03703 -2.89588 D54 1.20567 0.00019 0.00471 -0.00758 -0.00496 1.20071 D55 -0.93307 0.00002 0.00314 -0.01628 -0.01107 -0.94414 D56 -3.01115 0.00002 0.00967 -0.01365 -0.00374 -3.01489 D57 -1.83730 0.00034 0.01646 0.00363 0.01785 -1.81945 D58 2.30715 0.00017 0.01488 -0.00507 0.01174 2.31889 D59 0.22907 0.00018 0.02142 -0.00243 0.01907 0.24814 D60 0.05240 0.00050 0.02822 -0.00842 0.01972 0.07212 D61 -3.10992 0.00064 0.01452 0.01907 0.03350 -3.07642 D62 3.09558 0.00009 0.01634 -0.01986 -0.00360 3.09198 D63 -0.06674 0.00022 0.00264 0.00764 0.01018 -0.05656 D64 3.09093 -0.00028 -0.01097 -0.00997 -0.02118 3.06975 D65 -0.04928 -0.00043 -0.01299 -0.01139 -0.02450 -0.07379 D66 0.04933 0.00020 0.00177 0.00096 0.00269 0.05202 D67 -3.09089 0.00005 -0.00024 -0.00046 -0.00063 -3.09152 D68 -3.10794 -0.00033 -0.01766 0.01454 -0.00323 -3.11118 D69 0.05389 -0.00034 -0.00428 -0.01237 -0.01663 0.03726 D70 0.00954 -0.00039 -0.02023 0.01444 -0.00584 0.00369 D71 -3.11181 -0.00040 -0.00685 -0.01247 -0.01924 -3.13105 D72 3.12432 0.00011 0.00319 0.00369 0.00696 3.13128 D73 -0.01786 0.00007 0.00154 0.00776 0.00937 -0.00849 D74 0.00711 0.00018 0.00582 0.00375 0.00959 0.01670 D75 -3.13508 0.00014 0.00417 0.00783 0.01200 -3.12307 D76 1.27457 0.00008 0.03069 -0.00526 0.02601 1.30058 D77 -2.98616 0.00074 0.02469 -0.00614 0.01808 -2.96808 D78 -0.85745 0.00042 0.02588 -0.00431 0.02146 -0.83599 D79 -2.91568 -0.00058 0.02339 -0.00573 0.01821 -2.89747 D80 -0.89323 0.00008 0.01739 -0.00661 0.01028 -0.88295 D81 1.23548 -0.00024 0.01858 -0.00478 0.01366 1.24914 D82 -0.83300 -0.00019 0.03219 -0.00224 0.03056 -0.80245 D83 1.18945 0.00047 0.02618 -0.00312 0.02262 1.21207 D84 -2.96502 0.00015 0.02737 -0.00129 0.02600 -2.93902 D85 -0.90873 0.00206 -0.01877 0.05275 0.03400 -0.87473 D86 -3.06298 0.00093 -0.01136 0.03563 0.02433 -3.03864 D87 1.17805 0.00161 -0.00664 0.04083 0.03423 1.21228 D88 1.11665 0.00016 -0.02673 0.05041 0.02384 1.14049 D89 -1.03759 -0.00098 -0.01931 0.03329 0.01417 -1.02342 D90 -3.07975 -0.00029 -0.01460 0.03849 0.02406 -3.05568 D91 -3.04384 0.00119 -0.02093 0.06030 0.03935 -3.00449 D92 1.08510 0.00006 -0.01352 0.04318 0.02969 1.11478 D93 -0.95706 0.00074 -0.00880 0.04838 0.03958 -0.91748 D94 2.10821 -0.00140 -0.10650 -0.10489 -0.21211 1.89610 D95 0.03805 0.00026 -0.09294 -0.08868 -0.18186 -0.14382 D96 -2.01683 0.00019 -0.09346 -0.10199 -0.19511 -2.21194 D97 -2.02885 -0.00119 -0.11219 -0.09400 -0.20673 -2.23558 D98 2.18417 0.00047 -0.09863 -0.07779 -0.17649 2.00768 D99 0.12930 0.00040 -0.09915 -0.09110 -0.18974 -0.06045 D100 0.06767 -0.00255 -0.12416 -0.10133 -0.22535 -0.15768 D101 -2.00249 -0.00089 -0.11059 -0.08512 -0.19511 -2.19760 D102 2.22582 -0.00096 -0.11112 -0.09843 -0.20836 2.01746 D103 -2.74401 0.00107 -0.03802 -0.02389 -0.06118 -2.80519 D104 -0.62444 0.00016 -0.04503 -0.02555 -0.06985 -0.69429 D105 1.37073 -0.00115 -0.05735 -0.03481 -0.09223 1.27850 D106 1.45840 0.00173 -0.02804 -0.02468 -0.05250 1.40590 D107 -2.70522 0.00082 -0.03505 -0.02634 -0.06116 -2.76638 D108 -0.71004 -0.00049 -0.04737 -0.03560 -0.08355 -0.79359 D109 -0.67988 0.00132 -0.03306 -0.02430 -0.05746 -0.73735 D110 1.43968 0.00041 -0.04007 -0.02597 -0.06613 1.37356 D111 -2.84833 -0.00090 -0.05239 -0.03523 -0.08851 -2.93684 D112 3.07871 0.00187 0.06898 -0.05033 0.01874 3.09745 D113 -1.13155 0.00058 0.05014 -0.04432 0.00587 -1.12568 D114 0.95681 0.00028 0.04413 -0.03717 0.00697 0.96378 D115 -1.11126 0.00093 0.05716 -0.03892 0.01830 -1.09296 D116 0.96167 -0.00036 0.03832 -0.03291 0.00543 0.96710 D117 3.05002 -0.00066 0.03232 -0.02576 0.00653 3.05655 D118 0.94109 0.00049 0.05168 -0.04092 0.01081 0.95190 D119 3.01402 -0.00080 0.03284 -0.03491 -0.00206 3.01196 D120 -1.18081 -0.00110 0.02683 -0.02777 -0.00096 -1.18177 D121 0.41444 0.00131 0.09537 0.08016 0.17568 0.59012 D122 -1.72799 0.00052 0.09286 0.08115 0.17360 -1.55439 D123 2.54037 0.00166 0.10303 0.08674 0.19051 2.73088 D124 2.48782 0.00035 0.08295 0.06670 0.14910 2.63691 D125 0.34539 -0.00044 0.08044 0.06768 0.14701 0.49240 D126 -1.66944 0.00070 0.09061 0.07327 0.16393 -1.50551 D127 -1.71520 -0.00015 0.08152 0.07696 0.15765 -1.55756 D128 2.42555 -0.00095 0.07900 0.07795 0.15556 2.58112 D129 0.41073 0.00020 0.08917 0.08354 0.17248 0.58320 D130 -2.87468 0.00050 -0.03532 0.04515 0.00984 -2.86484 D131 1.26973 0.00026 -0.03984 0.03271 -0.00704 1.26269 D132 -0.79611 0.00082 -0.01893 0.03448 0.01557 -0.78054 D133 1.30861 0.00040 -0.02646 0.03767 0.01121 1.31982 D134 -0.83016 0.00016 -0.03098 0.02522 -0.00567 -0.83583 D135 -2.89600 0.00072 -0.01007 0.02700 0.01694 -2.87906 D136 -0.79551 0.00047 -0.02434 0.03251 0.00822 -0.78729 D137 -2.93429 0.00024 -0.02886 0.02006 -0.00866 -2.94295 D138 1.28306 0.00080 -0.00795 0.02184 0.01395 1.29701 D139 -1.31917 0.00080 0.01155 -0.03863 -0.02714 -1.34631 D140 2.70993 0.00037 0.02057 -0.05013 -0.02949 2.68045 D141 0.67159 0.00073 0.02215 -0.03191 -0.00982 0.66177 D142 0.76283 -0.00049 0.00782 -0.02600 -0.01837 0.74447 D143 -1.49125 -0.00092 0.01684 -0.03750 -0.02071 -1.51196 D144 2.75359 -0.00056 0.01842 -0.01927 -0.00104 2.75255 D145 2.82862 -0.00038 -0.00990 -0.02286 -0.03269 2.79593 D146 0.57454 -0.00081 -0.00088 -0.03436 -0.03504 0.53951 D147 -1.46380 -0.00045 0.00070 -0.01613 -0.01536 -1.47917 D148 0.38968 0.00008 -0.13151 0.06697 -0.06463 0.32505 D149 -2.82111 -0.00075 -0.13239 0.02252 -0.10964 -2.93075 D150 2.67061 0.00015 -0.13349 0.07201 -0.06172 2.60889 D151 -0.54018 -0.00068 -0.13436 0.02756 -0.10673 -0.64691 D152 -1.54162 -0.00068 -0.13301 0.04946 -0.08369 -1.62531 D153 1.53077 -0.00151 -0.13388 0.00500 -0.12870 1.40207 D154 3.13506 0.00003 0.00062 0.00606 0.00674 -3.14139 D155 -0.01438 0.00004 0.00022 0.00204 0.00228 -0.01210 D156 -0.00591 0.00007 0.00235 0.00175 0.00418 -0.00173 D157 3.12784 0.00009 0.00195 -0.00226 -0.00028 3.12756 D158 -0.01051 -0.00015 -0.00395 -0.00586 -0.00986 -0.02037 D159 3.13914 -0.00016 -0.00351 -0.00172 -0.00521 3.13392 D160 3.12963 -0.00000 -0.00190 -0.00437 -0.00634 3.12329 D161 -0.00390 -0.00001 -0.00146 -0.00024 -0.00169 -0.00559 Item Value Threshold Converged? Maximum Force 0.033939 0.002500 NO RMS Force 0.005444 0.001667 NO Maximum Displacement 0.977504 0.010000 NO RMS Displacement 0.184805 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.546156 2.676832 -0.901676 2 15 0 -1.545330 0.201397 -2.242055 3 8 0 -1.594533 1.610691 -1.478159 4 8 0 0.341984 1.815330 0.078794 5 8 0 -2.949363 -0.437213 -1.876175 6 8 0 0.448700 2.968168 -2.102545 7 8 0 -0.466589 -0.595113 -1.398696 8 8 0 -2.236104 -2.257236 0.094012 9 8 0 3.802565 -0.132060 3.707012 10 8 0 3.353905 2.448123 3.233825 11 8 0 -4.039163 0.234270 2.157089 12 8 0 -4.544719 -3.244932 1.546522 13 8 0 -6.689632 0.543834 -0.619428 14 8 0 2.680927 0.075929 0.595305 15 8 0 -4.742589 -1.230273 -0.863992 16 8 0 -1.251522 3.829286 -0.322532 17 8 0 -1.345457 0.291206 -3.693440 18 8 0 -7.244880 -0.096755 1.439267 19 8 0 5.486217 0.932200 -0.122243 20 8 0 7.154270 -2.576275 -2.490512 21 7 0 4.648897 -1.164082 0.359382 22 7 0 6.300524 -0.857812 -1.264749 23 6 0 1.642785 2.239831 0.495122 24 6 0 -3.595373 -0.433259 -0.621504 25 6 0 3.684897 -0.629864 1.309751 26 6 0 2.260537 1.187094 1.389489 27 6 0 -2.744625 -1.005542 0.519144 28 6 0 4.233687 0.311825 2.432727 29 6 0 3.557295 1.652381 2.086225 30 6 0 -3.630123 -1.072979 1.782331 31 6 0 -4.916776 -1.873015 1.552514 32 6 0 -5.622997 -1.437025 0.254462 33 6 0 -6.570425 -0.243944 0.450599 34 6 0 5.478033 -0.270392 -0.329540 35 6 0 6.373507 -2.207924 -1.628281 36 6 0 4.643180 -2.508213 0.039089 37 6 0 5.454253 -3.051650 -0.891281 38 1 0 0.021148 3.271240 -2.911386 39 1 0 -0.569178 -1.551741 -1.479449 40 1 0 -2.060689 -2.799330 0.879368 41 1 0 4.430563 -0.805231 4.010831 42 1 0 3.120653 3.341437 2.936342 43 1 0 -3.252016 0.782826 2.308270 44 1 0 -5.354839 -3.778303 1.537932 45 1 0 -6.065615 0.232935 -1.293230 46 1 0 6.908833 -0.224749 -1.760257 47 1 0 1.549181 3.182296 1.050056 48 1 0 2.279319 2.394200 -0.381352 49 1 0 -3.882511 0.595331 -0.369091 50 1 0 3.238706 -1.490141 1.826649 51 1 0 1.536918 0.875886 2.158405 52 1 0 -1.917776 -0.308247 0.728163 53 1 0 5.321040 0.408751 2.398003 54 1 0 4.197507 2.156165 1.351221 55 1 0 -3.072020 -1.561664 2.596686 56 1 0 -5.601036 -1.651747 2.379812 57 1 0 -6.270170 -2.261316 -0.069799 58 1 0 3.936979 -3.103909 0.592693 59 1 0 5.432087 -4.102255 -1.114217 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1468700 0.0447596 0.0441700 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5106.3496299885 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.17265416 A.U. after 13 cycles Convg = 0.9166D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.017136928 RMS 0.002723090 Step number 7 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.46D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00231 0.00378 0.00525 0.00658 0.00820 Eigenvalues --- 0.01051 0.01155 0.01315 0.01320 0.01335 Eigenvalues --- 0.01340 0.01344 0.01441 0.02033 0.02243 Eigenvalues --- 0.02460 0.02493 0.02512 0.02590 0.02653 Eigenvalues --- 0.02668 0.02674 0.02737 0.02810 0.02857 Eigenvalues --- 0.03007 0.03154 0.03399 0.03671 0.04032 Eigenvalues --- 0.04239 0.04667 0.04838 0.04885 0.04953 Eigenvalues --- 0.05053 0.05111 0.05204 0.05209 0.05263 Eigenvalues --- 0.05284 0.05310 0.05344 0.05415 0.05433 Eigenvalues --- 0.05474 0.05514 0.05613 0.05803 0.05852 Eigenvalues --- 0.06001 0.06063 0.06387 0.06550 0.06741 Eigenvalues --- 0.07128 0.07188 0.07860 0.08257 0.08462 Eigenvalues --- 0.09405 0.09868 0.10662 0.11281 0.11648 Eigenvalues --- 0.12994 0.13878 0.13892 0.13912 0.14804 Eigenvalues --- 0.14881 0.15332 0.15514 0.15763 0.15824 Eigenvalues --- 0.15990 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16013 0.16017 0.16067 Eigenvalues --- 0.16687 0.16762 0.17298 0.17515 0.18931 Eigenvalues --- 0.19518 0.19690 0.19882 0.21610 0.21641 Eigenvalues --- 0.21657 0.22006 0.22059 0.22076 0.22355 Eigenvalues --- 0.23350 0.24470 0.24617 0.24998 0.25002 Eigenvalues --- 0.25020 0.25044 0.25300 0.25457 0.25495 Eigenvalues --- 0.25920 0.26334 0.26935 0.26985 0.27089 Eigenvalues --- 0.27377 0.27913 0.28133 0.33613 0.33937 Eigenvalues --- 0.34034 0.34221 0.34282 0.34311 0.34411 Eigenvalues --- 0.34437 0.34443 0.34478 0.34602 0.37118 Eigenvalues --- 0.37461 0.37980 0.38020 0.38413 0.40892 Eigenvalues --- 0.41232 0.41338 0.41441 0.41507 0.41614 Eigenvalues --- 0.48499 0.49040 0.49753 0.51013 0.51198 Eigenvalues --- 0.51248 0.51353 0.51385 0.51429 0.54010 Eigenvalues --- 0.55015 0.55946 0.56861 0.61016 0.62885 Eigenvalues --- 0.63128 0.70624 0.77023 0.77170 0.80361 Eigenvalues --- 0.91516 0.92337 0.93245 0.94087 0.94804 Eigenvalues --- 0.95009 0.96330 0.97208 0.98217 1.00587 Eigenvalues --- 1.032711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.531 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.65002 -0.65002 Cosine: 0.531 > 0.500 Length: 1.878 GDIIS step was calculated using 2 of the last 7 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.988 Iteration 1 RMS(Cart)= 0.11266218 RMS(Int)= 0.01406294 Iteration 2 RMS(Cart)= 0.01590224 RMS(Int)= 0.00111943 Iteration 3 RMS(Cart)= 0.00097091 RMS(Int)= 0.00060405 Iteration 4 RMS(Cart)= 0.00000321 RMS(Int)= 0.00060404 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060404 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02833 0.01672 0.02482 0.02748 0.05230 3.08063 R2 2.98331 0.01246 0.02054 0.02264 0.04318 3.02650 R3 2.99788 0.01714 0.02518 0.02950 0.05468 3.05256 R4 2.77803 0.00410 0.00240 0.00320 0.00560 2.78363 R5 3.03068 0.01670 0.02510 0.02901 0.05411 3.08479 R6 2.99568 0.01443 0.02120 0.02501 0.04621 3.04189 R7 2.99351 0.01452 0.02366 0.02499 0.04865 3.04216 R8 2.77380 0.00313 0.00202 0.00225 0.00427 2.77807 R9 2.70278 0.00801 0.01866 0.02169 0.04034 2.74313 R10 2.66682 0.00483 0.01352 0.01359 0.02710 2.69392 R11 1.82129 0.00775 0.01189 0.01188 0.02377 1.84506 R12 1.82452 0.00800 0.01275 0.01272 0.02546 1.84999 R13 2.67653 0.00102 -0.00314 0.00271 -0.00043 2.67610 R14 1.83354 -0.00053 -0.00124 -0.00089 -0.00213 1.83142 R15 2.67695 0.00040 -0.00177 0.00015 -0.00162 2.67533 R16 1.83201 -0.00062 -0.00169 -0.00135 -0.00304 1.82896 R17 2.66683 0.00058 -0.00335 0.00026 -0.00308 2.66375 R18 1.83305 -0.00094 -0.00166 -0.00215 -0.00380 1.82924 R19 2.68358 0.00005 -0.00094 -0.00088 -0.00182 2.68177 R20 1.83544 -0.00042 -0.00088 -0.00057 -0.00145 1.83399 R21 2.68622 0.00057 -0.00226 0.00094 -0.00132 2.68490 R22 1.83299 -0.00060 -0.00107 -0.00112 -0.00218 1.83081 R23 2.52104 0.00992 0.01596 0.01567 0.03163 2.55267 R24 1.83222 0.00850 0.01383 0.01384 0.02767 1.85989 R25 2.68350 -0.00015 -0.00259 -0.00742 -0.01008 2.67342 R26 2.70049 0.00153 0.00328 0.00895 0.01258 2.71306 R27 2.67924 -0.00061 0.00080 -0.00197 -0.00106 2.67817 R28 2.71806 -0.00285 0.00137 -0.00591 -0.00450 2.71356 R29 2.27868 0.00130 -0.00286 -0.00055 -0.00341 2.27527 R30 2.30614 0.00080 -0.00110 -0.00145 -0.00255 2.30359 R31 2.30571 0.00075 -0.00288 -0.00259 -0.00547 2.30024 R32 2.75011 0.00511 0.00894 0.02147 0.03041 2.78052 R33 2.64613 0.00379 0.00851 0.00877 0.01729 2.66342 R34 2.61118 0.00292 0.00395 0.00443 0.00835 2.61954 R35 2.60218 0.00411 0.00728 0.00561 0.01292 2.61510 R36 2.64581 0.00754 0.01535 0.01598 0.03135 2.67716 R37 1.90510 0.00539 0.00998 0.00906 0.01904 1.92414 R38 2.85953 -0.00102 -0.00462 -0.00409 -0.00871 2.85082 R39 2.07436 -0.00004 -0.00013 -0.00098 -0.00111 2.07325 R40 2.06769 0.00005 -0.00068 -0.00079 -0.00146 2.06622 R41 2.89835 -0.00031 -0.00253 -0.00481 -0.00737 2.89098 R42 2.07367 0.00010 -0.00096 -0.00039 -0.00134 2.07233 R43 2.95730 0.00081 0.00411 0.00070 0.00450 2.96180 R44 2.07556 -0.00045 -0.00104 -0.00214 -0.00318 2.07238 R45 2.91748 -0.00086 -0.00157 0.00151 0.00000 2.91748 R46 2.08016 -0.00035 -0.00043 -0.00231 -0.00274 2.07743 R47 2.91796 -0.00104 0.00062 -0.01192 -0.01131 2.90665 R48 2.08178 0.00025 0.00022 0.00009 0.00031 2.08208 R49 2.91205 -0.00136 -0.00536 -0.00125 -0.00662 2.90543 R50 2.06399 0.00099 0.00034 0.00444 0.00478 2.06877 R51 2.07345 -0.00197 -0.00141 -0.00975 -0.01116 2.06229 R52 2.89588 -0.00134 -0.00251 -0.00393 -0.00654 2.88933 R53 2.08167 0.00017 0.00090 0.00024 0.00114 2.08282 R54 2.91151 0.00044 -0.00385 0.01009 0.00626 2.91778 R55 2.07146 0.00008 0.00071 0.00006 0.00077 2.07223 R56 2.90277 0.00390 0.01640 0.01347 0.02987 2.93264 R57 2.07305 0.00019 -0.00063 -0.00046 -0.00109 2.07196 R58 2.73852 0.00466 0.01265 0.00899 0.02162 2.76014 R59 2.54850 0.00071 -0.00053 -0.00080 -0.00137 2.54714 R60 2.03534 0.00542 0.01188 0.01076 0.02264 2.05798 R61 2.02999 0.00523 0.01160 0.01061 0.02221 2.05220 A1 1.80124 -0.00236 -0.01263 -0.01247 -0.02543 1.77581 A2 1.83395 -0.00035 -0.00623 -0.00277 -0.00951 1.82444 A3 1.92770 0.00093 0.00448 0.00325 0.00781 1.93551 A4 1.79009 -0.00193 -0.01295 -0.00775 -0.02107 1.76902 A5 2.04100 0.00141 0.01049 0.00844 0.01902 2.06001 A6 2.04333 0.00161 0.01227 0.00766 0.01994 2.06327 A7 1.78942 -0.00074 -0.00745 -0.00859 -0.01627 1.77315 A8 1.78150 -0.00334 -0.01454 -0.01685 -0.03150 1.75000 A9 2.00577 0.00029 0.00591 -0.00027 0.00581 2.01158 A10 1.85220 0.00052 -0.00482 0.00552 0.00018 1.85238 A11 1.95354 0.00046 0.00379 0.00169 0.00530 1.95884 A12 2.05382 0.00224 0.01311 0.01488 0.02792 2.08174 A13 2.39778 0.00235 0.00988 0.00532 0.01521 2.41298 A14 2.12996 -0.00116 -0.01708 -0.01665 -0.03373 2.09623 A15 2.22624 0.00005 -0.00704 -0.00956 -0.01660 2.20964 A16 1.99855 -0.00059 -0.01424 -0.01623 -0.03047 1.96808 A17 1.96201 0.00058 -0.01233 -0.00400 -0.01633 1.94568 A18 1.89200 0.00126 0.00830 0.01180 0.02010 1.91209 A19 1.87795 0.00135 0.00624 0.01232 0.01857 1.89652 A20 1.88026 0.00031 0.00411 0.00142 0.00553 1.88579 A21 1.90450 -0.00003 0.00718 0.00020 0.00738 1.91188 A22 1.88824 0.00073 0.00464 0.00602 0.01066 1.89890 A23 1.88656 0.00021 -0.02245 -0.00223 -0.02469 1.86187 A24 1.89109 0.00074 0.00868 0.01887 0.02336 1.91444 A25 2.02985 0.00014 0.00498 0.00150 0.00432 2.03417 A26 2.07058 0.00529 -0.00332 0.03870 0.03520 2.10578 A27 2.10101 -0.00521 -0.00151 -0.03209 -0.03368 2.06733 A28 2.10510 -0.00008 0.00339 -0.00716 -0.00384 2.10127 A29 2.23806 0.00200 0.00960 0.01075 0.02043 2.25849 A30 2.01124 -0.00111 -0.00481 -0.00480 -0.00965 2.00159 A31 2.03360 -0.00089 -0.00483 -0.00588 -0.01075 2.02285 A32 1.91437 -0.00084 -0.00576 -0.00787 -0.01366 1.90071 A33 1.90120 0.00015 -0.00259 -0.00393 -0.00657 1.89464 A34 1.91537 0.00024 -0.00110 -0.00123 -0.00226 1.91311 A35 1.91063 -0.00019 0.00273 -0.00107 0.00153 1.91217 A36 1.91145 0.00056 0.00322 0.00758 0.01075 1.92220 A37 1.91074 0.00008 0.00355 0.00647 0.00993 1.92067 A38 1.78930 -0.00063 -0.01165 0.00215 -0.00896 1.78034 A39 1.98913 0.00006 0.00272 0.00230 0.00565 1.99478 A40 1.90383 0.00007 -0.00266 -0.00215 -0.00502 1.89881 A41 1.94580 -0.00040 0.00959 -0.01594 -0.00760 1.93819 A42 1.93322 0.00041 0.00435 -0.00241 0.00221 1.93543 A43 1.90057 0.00046 -0.00253 0.01497 0.01238 1.91294 A44 1.89886 0.00153 0.00096 0.02918 0.03082 1.92969 A45 1.88586 -0.00222 0.00184 -0.00839 -0.01038 1.87548 A46 1.91650 0.00019 0.00547 -0.01130 -0.00485 1.91165 A47 2.04565 0.00230 0.00090 0.03197 0.03359 2.07924 A48 1.86388 -0.00304 -0.01120 -0.04915 -0.06054 1.80335 A49 1.85050 0.00116 0.00248 0.00416 0.00748 1.85798 A50 1.90983 0.00041 -0.00385 -0.00190 -0.00515 1.90468 A51 1.81116 0.00075 -0.00295 0.02397 0.01907 1.83023 A52 1.94095 -0.00101 0.00350 -0.01395 -0.01005 1.93090 A53 1.98228 -0.00065 0.00181 -0.00402 -0.00070 1.98157 A54 1.91897 0.00042 0.00166 -0.00419 -0.00298 1.91599 A55 1.89877 0.00004 -0.00025 0.00084 0.00032 1.89908 A56 1.88144 0.00021 -0.00229 0.00438 0.00206 1.88351 A57 1.99637 -0.00084 0.00800 -0.02123 -0.01301 1.98336 A58 1.92501 0.00071 0.00170 0.01670 0.01812 1.94313 A59 1.88241 0.00035 -0.00349 -0.01860 -0.02360 1.85881 A60 1.89786 -0.00037 -0.00103 0.00683 0.00632 1.90418 A61 1.87848 -0.00006 -0.00330 0.01222 0.00940 1.88788 A62 1.92861 -0.00126 -0.00728 -0.02868 -0.03551 1.89310 A63 1.91907 -0.00233 -0.01046 -0.03294 -0.04265 1.87642 A64 1.93841 0.00153 0.00992 0.00327 0.01310 1.95152 A65 1.78053 0.00260 -0.00741 0.03248 0.02101 1.80154 A66 1.96027 -0.00090 0.00464 0.00492 0.00989 1.97016 A67 1.93118 0.00030 0.00905 0.02179 0.03153 1.96271 A68 1.99970 0.00063 0.00815 0.00111 0.01045 2.01015 A69 1.95081 0.00018 -0.00142 -0.00818 -0.00850 1.94231 A70 1.94974 0.00049 0.01195 0.00891 0.02021 1.96995 A71 1.78030 -0.00101 -0.01238 0.01440 -0.00103 1.77928 A72 1.90303 -0.00002 -0.00241 -0.00885 -0.01123 1.89180 A73 1.86914 -0.00047 -0.00666 -0.00802 -0.01400 1.85514 A74 1.91863 0.00003 0.00293 0.00461 0.00777 1.92640 A75 1.85284 0.00049 -0.00973 0.01155 0.00213 1.85497 A76 1.93822 0.00030 0.00418 0.01186 0.01574 1.95397 A77 1.96233 -0.00087 0.00312 -0.02484 -0.02308 1.93925 A78 1.91092 0.00018 0.00077 -0.00174 -0.00073 1.91019 A79 1.88037 -0.00012 -0.00144 -0.00104 -0.00208 1.87828 A80 1.85953 -0.00137 -0.00032 -0.02127 -0.02112 1.83841 A81 1.97092 -0.00016 0.00906 -0.00941 -0.00008 1.97085 A82 1.94055 0.00079 0.00420 0.01005 0.01406 1.95460 A83 1.94279 0.00050 -0.00021 0.00458 0.00276 1.94555 A84 1.88131 0.00022 -0.00205 0.00958 0.00798 1.88929 A85 1.86774 0.00007 -0.01082 0.00763 -0.00276 1.86498 A86 1.99900 0.00025 0.00667 0.01719 0.02257 2.02157 A87 1.94462 -0.00011 0.00678 -0.00524 0.00220 1.94682 A88 1.81241 -0.00056 0.00829 -0.00768 0.00096 1.81337 A89 1.97679 -0.00006 -0.01544 -0.00426 -0.01928 1.95752 A90 1.88264 0.00016 -0.00443 0.00059 -0.00388 1.87877 A91 1.83122 0.00029 -0.00059 -0.00249 -0.00362 1.82760 A92 2.13598 0.00275 0.01201 0.01273 0.02350 2.15948 A93 1.99473 -0.00133 -0.00107 0.00026 -0.00206 1.99267 A94 2.14657 -0.00129 -0.01337 -0.00133 -0.01596 2.13061 A95 2.15236 0.00019 -0.00103 0.00719 0.00588 2.15824 A96 2.13145 0.00144 0.00911 -0.00397 0.00488 2.13633 A97 1.99935 -0.00163 -0.00797 -0.00350 -0.01160 1.98775 A98 2.10361 0.00097 0.00143 0.00162 0.00303 2.10664 A99 2.20128 0.00198 0.00924 0.01103 0.02024 2.22152 A100 1.97830 -0.00295 -0.01067 -0.01265 -0.02327 1.95502 A101 2.15245 0.00190 0.00218 0.01090 0.01306 2.16550 A102 2.00598 -0.00183 -0.01065 -0.01055 -0.02119 1.98479 A103 2.12475 -0.00007 0.00847 -0.00036 0.00811 2.13287 A104 2.09178 0.00077 0.00377 0.00158 0.00534 2.09712 A105 2.06799 -0.00052 -0.00483 -0.00223 -0.00705 2.06093 A106 2.12335 -0.00025 0.00103 0.00070 0.00173 2.12508 D1 -0.97659 0.00001 -0.01032 -0.03391 -0.04445 -1.02104 D2 0.89326 -0.00304 -0.03130 -0.04765 -0.07873 0.81453 D3 3.11197 -0.00072 -0.01757 -0.03805 -0.05562 3.05636 D4 2.79424 0.00024 0.00379 0.02485 0.02908 2.82332 D5 0.89134 0.00199 0.01923 0.03429 0.05315 0.94449 D6 -1.36922 0.00049 0.00640 0.02468 0.03101 -1.33821 D7 0.97804 0.00240 0.01978 0.02936 0.04895 1.02698 D8 2.85604 -0.00095 -0.00087 0.01223 0.01158 2.86762 D9 -1.16804 0.00043 0.01087 0.02232 0.03315 -1.13489 D10 2.72629 0.00030 0.00699 0.01867 0.02599 2.75228 D11 0.81025 0.00101 0.01935 0.02068 0.03975 0.85000 D12 -1.43327 0.00051 0.00984 0.01474 0.02454 -1.40873 D13 -0.73871 -0.00029 -0.00235 -0.04630 -0.04872 -0.78743 D14 1.12344 -0.00403 -0.02268 -0.06605 -0.08867 1.03477 D15 -2.89761 -0.00041 -0.00681 -0.04145 -0.04825 -2.94586 D16 2.72722 -0.00233 -0.03165 -0.06951 -0.10090 2.62632 D17 0.85937 -0.00047 -0.01640 -0.05570 -0.07207 0.78730 D18 -1.34321 -0.00320 -0.02698 -0.07379 -0.10106 -1.44427 D19 -3.10762 -0.00051 -0.00542 -0.01529 -0.02068 -3.12830 D20 1.08466 0.00014 -0.00368 -0.00687 -0.01061 1.07405 D21 -1.00697 -0.00019 -0.00577 -0.01163 -0.01736 -1.02433 D22 -3.06273 -0.00054 0.02575 -0.05037 -0.02409 -3.08682 D23 -0.95754 -0.00140 0.03129 -0.06709 -0.03618 -0.99372 D24 1.17042 -0.00071 0.02792 -0.04778 -0.02001 1.15041 D25 -2.69342 0.00167 0.10903 0.23913 0.34888 -2.34454 D26 -0.60010 0.00173 0.10806 0.20526 0.31268 -0.28742 D27 1.52006 0.00159 0.11067 0.21880 0.32939 1.84945 D28 1.49043 -0.00029 0.05521 0.05046 0.10631 1.59674 D29 -2.84055 0.00086 0.03622 0.05576 0.09124 -2.74932 D30 -0.69713 0.00068 0.04727 0.06283 0.11021 -0.58693 D31 -1.35027 -0.00139 -0.06598 -0.10274 -0.17002 -1.52028 D32 2.91883 -0.00063 -0.05453 -0.11624 -0.16961 2.74922 D33 0.82474 -0.00049 -0.05331 -0.10649 -0.15966 0.66509 D34 -1.00826 -0.00050 -0.01135 -0.02061 -0.03266 -1.04092 D35 -3.13492 0.00025 -0.01088 -0.00030 -0.01052 3.13774 D36 1.10913 -0.00005 -0.00573 -0.01190 -0.01759 1.09154 D37 2.99371 -0.00007 -0.02151 -0.01643 -0.03736 2.95635 D38 -1.15143 -0.00050 -0.01644 -0.03124 -0.04832 -1.19976 D39 0.94833 0.00005 -0.02110 -0.02075 -0.04178 0.90655 D40 -3.12330 0.00092 0.05236 0.00354 0.05539 -3.06791 D41 -0.09514 0.00207 0.02254 0.11489 0.13795 0.04281 D42 -2.54198 -0.00223 0.09078 -0.06640 0.02443 -2.51755 D43 -0.30383 0.00017 0.09382 -0.01204 0.08192 -0.22191 D44 1.70704 0.00043 0.10061 -0.01772 0.08257 1.78962 D45 2.74913 -0.00040 -0.03149 -0.04690 -0.07922 2.66991 D46 0.62786 -0.00027 -0.02998 -0.05474 -0.08659 0.54127 D47 -1.41067 -0.00026 -0.02970 -0.06255 -0.09278 -1.50345 D48 3.12914 -0.00053 -0.02243 -0.00516 -0.02797 3.10117 D49 0.99429 -0.00002 -0.02362 -0.00105 -0.02548 0.96880 D50 -1.12505 -0.00061 -0.02980 -0.00754 -0.03756 -1.16261 D51 -0.84728 0.00067 0.02700 0.07094 0.09791 -0.74936 D52 1.42505 0.00071 0.01738 0.07547 0.09292 1.51798 D53 -2.89588 0.00070 0.02379 0.06632 0.09018 -2.80570 D54 1.20071 0.00052 -0.00319 0.05063 0.04691 1.24762 D55 -0.94414 0.00053 -0.00711 0.01404 0.00730 -0.93684 D56 -3.01489 -0.00012 -0.00240 0.02562 0.02335 -2.99154 D57 -1.81945 0.00053 0.01147 0.05621 0.06717 -1.75228 D58 2.31889 0.00054 0.00754 0.01962 0.02755 2.34644 D59 0.24814 -0.00011 0.01225 0.03120 0.04360 0.29174 D60 0.07212 0.00112 0.01266 0.05071 0.06367 0.13579 D61 -3.07642 0.00033 0.02152 0.00514 0.02696 -3.04946 D62 3.09198 0.00074 -0.00231 0.04332 0.04095 3.13293 D63 -0.05656 -0.00005 0.00654 -0.00224 0.00424 -0.05232 D64 3.06975 0.00035 -0.01360 -0.00369 -0.01698 3.05277 D65 -0.07379 0.00022 -0.01574 -0.00613 -0.02154 -0.09532 D66 0.05202 -0.00000 0.00173 -0.00115 0.00047 0.05249 D67 -3.09152 -0.00014 -0.00041 -0.00359 -0.00408 -3.09560 D68 -3.11118 -0.00061 -0.00208 -0.03976 -0.04169 3.13032 D69 0.03726 0.00018 -0.01068 0.00515 -0.00550 0.03176 D70 0.00369 -0.00062 -0.00375 -0.03675 -0.04039 -0.03670 D71 -3.13105 0.00017 -0.01236 0.00816 -0.00421 -3.13526 D72 3.13128 -0.00003 0.00447 0.00135 0.00582 3.13710 D73 -0.00849 -0.00012 0.00602 -0.00339 0.00265 -0.00584 D74 0.01670 -0.00002 0.00616 -0.00171 0.00449 0.02119 D75 -3.12307 -0.00011 0.00771 -0.00645 0.00132 -3.12175 D76 1.30058 -0.00028 0.01671 -0.00745 0.00986 1.31044 D77 -2.96808 0.00053 0.01161 0.01873 0.02982 -2.93827 D78 -0.83599 0.00044 0.01378 0.01389 0.02753 -0.80847 D79 -2.89747 -0.00073 0.01170 -0.01770 -0.00540 -2.90288 D80 -0.88295 0.00008 0.00660 0.00848 0.01455 -0.86840 D81 1.24914 -0.00001 0.00877 0.00363 0.01226 1.26140 D82 -0.80245 -0.00041 0.01963 -0.00578 0.01452 -0.78792 D83 1.21207 0.00040 0.01453 0.02041 0.03448 1.24655 D84 -2.93902 0.00031 0.01670 0.01556 0.03219 -2.90683 D85 -0.87473 -0.00040 0.02184 -0.10957 -0.08777 -0.96250 D86 -3.03864 0.00029 0.01563 -0.07525 -0.05949 -3.09813 D87 1.21228 0.00037 0.02198 -0.08326 -0.06113 1.15114 D88 1.14049 -0.00143 0.01531 -0.11618 -0.10068 1.03982 D89 -1.02342 -0.00075 0.00910 -0.08185 -0.07240 -1.09582 D90 -3.05568 -0.00067 0.01546 -0.08986 -0.07404 -3.12973 D91 -3.00449 -0.00087 0.02528 -0.11942 -0.09445 -3.09894 D92 1.11478 -0.00018 0.01907 -0.08510 -0.06617 1.04861 D93 -0.91748 -0.00010 0.02542 -0.09311 -0.06782 -0.98530 D94 1.89610 -0.00137 -0.13624 0.04224 -0.09425 1.80186 D95 -0.14382 0.00048 -0.11681 0.07529 -0.04134 -0.18516 D96 -2.21194 -0.00097 -0.12533 0.02844 -0.09674 -2.30869 D97 -2.23558 0.00052 -0.13279 0.09761 -0.03547 -2.27106 D98 2.00768 0.00236 -0.11336 0.13066 0.01743 2.02511 D99 -0.06045 0.00091 -0.12188 0.08380 -0.03797 -0.09842 D100 -0.15768 -0.00110 -0.14475 0.05737 -0.08731 -0.24499 D101 -2.19760 0.00075 -0.12532 0.09042 -0.03441 -2.23201 D102 2.01746 -0.00070 -0.13383 0.04357 -0.08981 1.92765 D103 -2.80519 0.00158 -0.03930 0.10930 0.07043 -2.73476 D104 -0.69429 0.00146 -0.04486 0.10944 0.06485 -0.62944 D105 1.27850 0.00046 -0.05924 0.10378 0.04457 1.32307 D106 1.40590 0.00096 -0.03372 0.09853 0.06488 1.47078 D107 -2.76638 0.00083 -0.03929 0.09867 0.05930 -2.70709 D108 -0.79359 -0.00017 -0.05366 0.09301 0.03902 -0.75457 D109 -0.73735 0.00083 -0.03691 0.10607 0.06897 -0.66838 D110 1.37356 0.00070 -0.04247 0.10620 0.06338 1.43694 D111 -2.93684 -0.00030 -0.05685 0.10055 0.04310 -2.89373 D112 3.09745 0.00033 0.01204 0.10074 0.11288 -3.07286 D113 -1.12568 0.00042 0.00377 0.10259 0.10610 -1.01958 D114 0.96378 -0.00017 0.00448 0.08412 0.08852 1.05230 D115 -1.09296 0.00031 0.01176 0.07969 0.09145 -1.00152 D116 0.96710 0.00039 0.00349 0.08154 0.08467 1.05176 D117 3.05655 -0.00019 0.00419 0.06307 0.06709 3.12364 D118 0.95190 0.00003 0.00694 0.08440 0.09135 1.04325 D119 3.01196 0.00011 -0.00132 0.08625 0.08457 3.09653 D120 -1.18177 -0.00047 -0.00062 0.06779 0.06699 -1.11478 D121 0.59012 0.00051 0.11284 -0.06910 0.04367 0.63379 D122 -1.55439 0.00029 0.11151 -0.07507 0.03619 -1.51820 D123 2.73088 0.00092 0.12237 -0.06850 0.05417 2.78504 D124 2.63691 -0.00058 0.09577 -0.09919 -0.00405 2.63286 D125 0.49240 -0.00080 0.09443 -0.10516 -0.01153 0.48087 D126 -1.50551 -0.00017 0.10529 -0.09859 0.00644 -1.49907 D127 -1.55756 -0.00004 0.10126 -0.06542 0.03578 -1.52177 D128 2.58112 -0.00026 0.09992 -0.07139 0.02831 2.60942 D129 0.58320 0.00037 0.11079 -0.06482 0.04628 0.62948 D130 -2.86484 -0.00045 0.00632 -0.03533 -0.02914 -2.89398 D131 1.26269 0.00035 -0.00452 -0.01237 -0.01686 1.24583 D132 -0.78054 -0.00014 0.01000 -0.02994 -0.01993 -0.80047 D133 1.31982 -0.00030 0.00720 -0.03415 -0.02682 1.29300 D134 -0.83583 0.00051 -0.00364 -0.01118 -0.01454 -0.85038 D135 -2.87906 0.00001 0.01088 -0.02875 -0.01761 -2.89667 D136 -0.78729 0.00009 0.00528 -0.01594 -0.01067 -0.79797 D137 -2.94295 0.00090 -0.00556 0.00703 0.00160 -2.94135 D138 1.29701 0.00040 0.00896 -0.01055 -0.00146 1.29555 D139 -1.34631 0.00096 -0.01743 -0.02807 -0.04544 -1.39175 D140 2.68045 0.00095 -0.01894 -0.03248 -0.05120 2.62925 D141 0.66177 0.00052 -0.00630 -0.02740 -0.03381 0.62796 D142 0.74447 -0.00056 -0.01180 -0.05871 -0.07065 0.67382 D143 -1.51196 -0.00058 -0.01330 -0.06312 -0.07641 -1.58837 D144 2.75255 -0.00101 -0.00067 -0.05804 -0.05902 2.69353 D145 2.79593 0.00002 -0.02100 -0.04007 -0.06116 2.73477 D146 0.53951 0.00000 -0.02250 -0.04448 -0.06692 0.47259 D147 -1.47917 -0.00043 -0.00987 -0.03940 -0.04953 -1.52870 D148 0.32505 -0.00112 -0.04152 -0.10940 -0.15025 0.17480 D149 -2.93075 0.00034 -0.07043 0.00374 -0.06634 -2.99710 D150 2.60889 -0.00092 -0.03965 -0.09378 -0.13378 2.47511 D151 -0.64691 0.00054 -0.06856 0.01936 -0.04987 -0.69678 D152 -1.62531 -0.00057 -0.05376 -0.09685 -0.15042 -1.77573 D153 1.40207 0.00088 -0.08267 0.01630 -0.06652 1.33556 D154 -3.14139 -0.00016 0.00433 -0.00601 -0.00168 3.14012 D155 -0.01210 0.00001 0.00147 -0.00140 0.00011 -0.01199 D156 -0.00173 -0.00007 0.00268 -0.00098 0.00172 -0.00001 D157 3.12756 0.00011 -0.00018 0.00363 0.00351 3.13106 D158 -0.02037 0.00012 -0.00633 0.00289 -0.00339 -0.02377 D159 3.13392 -0.00006 -0.00335 -0.00185 -0.00519 3.12874 D160 3.12329 0.00026 -0.00407 0.00551 0.00157 3.12486 D161 -0.00559 0.00008 -0.00109 0.00077 -0.00023 -0.00582 Item Value Threshold Converged? Maximum Force 0.017137 0.002500 NO RMS Force 0.002723 0.001667 NO Maximum Displacement 0.926268 0.010000 NO RMS Displacement 0.119229 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.500069 2.600693 -1.141386 2 15 0 -1.569991 -0.000554 -2.316976 3 8 0 -1.578774 1.482343 -1.634578 4 8 0 0.353749 1.777716 -0.064969 5 8 0 -3.016105 -0.562626 -1.888073 6 8 0 0.551998 2.714982 -2.361809 7 8 0 -0.501807 -0.745578 -1.370660 8 8 0 -2.494448 -2.440412 0.165491 9 8 0 3.694177 0.119426 3.718474 10 8 0 3.248503 2.635728 3.183461 11 8 0 -3.922999 0.393566 2.058719 12 8 0 -4.616784 -3.084216 1.779967 13 8 0 -6.639134 0.711893 -0.510364 14 8 0 2.690320 0.106806 0.652380 15 8 0 -4.822951 -1.190074 -0.782226 16 8 0 -1.182265 3.826752 -0.692818 17 8 0 -1.375672 -0.019342 -3.774046 18 8 0 -7.301271 0.009776 1.526583 19 8 0 5.664648 0.949929 -0.143168 20 8 0 7.196340 -2.770799 -2.313134 21 7 0 4.732405 -1.085576 0.460623 22 7 0 6.383709 -0.944712 -1.193050 23 6 0 1.663268 2.252976 0.342988 24 6 0 -3.611836 -0.478068 -0.595717 25 6 0 3.740791 -0.502519 1.378084 26 6 0 2.245154 1.284395 1.342537 27 6 0 -2.775846 -1.099775 0.524555 28 6 0 4.216548 0.521087 2.465450 29 6 0 3.501677 1.820932 2.061424 30 6 0 -3.604975 -0.967524 1.813314 31 6 0 -4.939217 -1.703576 1.687715 32 6 0 -5.662774 -1.341598 0.372635 33 6 0 -6.618990 -0.131470 0.544641 34 6 0 5.588024 -0.257364 -0.293336 35 6 0 6.428321 -2.331950 -1.476945 36 6 0 4.692175 -2.451169 0.225928 37 6 0 5.478509 -3.087850 -0.664644 38 1 0 0.128704 2.974842 -3.202391 39 1 0 -0.686775 -1.704825 -1.307273 40 1 0 -2.651154 -3.019758 0.926438 41 1 0 4.339293 -0.456836 4.152609 42 1 0 3.141335 3.546789 2.874439 43 1 0 -3.104416 0.906786 2.150399 44 1 0 -5.437159 -3.590728 1.875073 45 1 0 -6.043473 0.325731 -1.192081 46 1 0 7.010994 -0.358343 -1.740261 47 1 0 1.546790 3.238289 0.811239 48 1 0 2.315202 2.328328 -0.531552 49 1 0 -3.809221 0.575900 -0.365957 50 1 0 3.354549 -1.374226 1.919928 51 1 0 1.487521 1.028218 2.096782 52 1 0 -1.850084 -0.515722 0.650208 53 1 0 5.304968 0.634574 2.495963 54 1 0 4.141419 2.304902 1.321507 55 1 0 -3.052432 -1.419468 2.653100 56 1 0 -5.589545 -1.378058 2.508445 57 1 0 -6.319195 -2.180468 0.112682 58 1 0 3.962158 -2.979464 0.837471 59 1 0 5.423458 -4.162653 -0.809961 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1446042 0.0440232 0.0436794 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5072.9408033926 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.17734809 A.U. after 13 cycles Convg = 0.4073D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010578777 RMS 0.001896501 Step number 8 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.92D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00232 0.00370 0.00612 0.00657 0.00674 Eigenvalues --- 0.00900 0.01137 0.01315 0.01320 0.01335 Eigenvalues --- 0.01343 0.01348 0.01454 0.02043 0.02229 Eigenvalues --- 0.02456 0.02508 0.02535 0.02595 0.02661 Eigenvalues --- 0.02668 0.02705 0.02738 0.02811 0.02858 Eigenvalues --- 0.03072 0.03221 0.03433 0.03563 0.04013 Eigenvalues --- 0.04270 0.04640 0.04858 0.04873 0.04910 Eigenvalues --- 0.05017 0.05120 0.05207 0.05237 0.05278 Eigenvalues --- 0.05337 0.05361 0.05410 0.05426 0.05463 Eigenvalues --- 0.05495 0.05558 0.05635 0.05802 0.05921 Eigenvalues --- 0.06104 0.06189 0.06299 0.06719 0.06839 Eigenvalues --- 0.07043 0.07468 0.07865 0.08238 0.08650 Eigenvalues --- 0.09436 0.09882 0.10496 0.11189 0.11616 Eigenvalues --- 0.13176 0.13654 0.13742 0.13820 0.14806 Eigenvalues --- 0.14951 0.15420 0.15801 0.15859 0.15997 Eigenvalues --- 0.15999 0.16000 0.16001 0.16002 0.16007 Eigenvalues --- 0.16013 0.16016 0.16028 0.16091 0.16214 Eigenvalues --- 0.16492 0.16997 0.17668 0.17798 0.18831 Eigenvalues --- 0.19609 0.19839 0.20203 0.21471 0.21516 Eigenvalues --- 0.21704 0.21943 0.22070 0.22186 0.22401 Eigenvalues --- 0.23723 0.24492 0.24578 0.24999 0.25001 Eigenvalues --- 0.25027 0.25040 0.25410 0.25511 0.25711 Eigenvalues --- 0.26012 0.26745 0.26977 0.27133 0.27385 Eigenvalues --- 0.27900 0.28133 0.29341 0.33612 0.33936 Eigenvalues --- 0.34032 0.34281 0.34310 0.34401 0.34436 Eigenvalues --- 0.34442 0.34454 0.34512 0.34694 0.37153 Eigenvalues --- 0.37520 0.38033 0.38089 0.38698 0.41142 Eigenvalues --- 0.41311 0.41401 0.41439 0.41592 0.42230 Eigenvalues --- 0.48499 0.49157 0.49772 0.51019 0.51203 Eigenvalues --- 0.51248 0.51353 0.51384 0.51439 0.54449 Eigenvalues --- 0.55006 0.56103 0.56820 0.61026 0.62940 Eigenvalues --- 0.63334 0.70988 0.77020 0.77189 0.80415 Eigenvalues --- 0.91564 0.92338 0.93386 0.94091 0.94807 Eigenvalues --- 0.95009 0.96224 0.97288 0.98219 1.00583 Eigenvalues --- 1.036331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.893 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.72425 0.27575 Cosine: 0.893 > 0.500 Length: 1.121 GDIIS step was calculated using 2 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.11185149 RMS(Int)= 0.00540103 Iteration 2 RMS(Cart)= 0.01069885 RMS(Int)= 0.00017853 Iteration 3 RMS(Cart)= 0.00011965 RMS(Int)= 0.00013938 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013938 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08063 -0.00373 -0.01442 0.02662 0.01220 3.09283 R2 3.02650 -0.00233 -0.01191 0.02227 0.01036 3.03686 R3 3.05256 -0.00161 -0.01508 0.02953 0.01446 3.06702 R4 2.78363 -0.00162 -0.00154 0.00256 0.00101 2.78464 R5 3.08479 -0.00179 -0.01492 0.02912 0.01420 3.09899 R6 3.04189 -0.00587 -0.01274 0.02168 0.00894 3.05083 R7 3.04216 -0.00082 -0.01342 0.02628 0.01287 3.05503 R8 2.77807 -0.00209 -0.00118 0.00136 0.00018 2.77825 R9 2.74313 -0.00177 -0.01112 0.02056 0.00944 2.75256 R10 2.69392 -0.00192 -0.00747 0.01251 0.00504 2.69896 R11 1.84506 -0.00345 -0.00656 0.01049 0.00393 1.84899 R12 1.84999 -0.00213 -0.00702 0.01256 0.00554 1.85553 R13 2.67610 -0.00062 0.00012 0.00017 0.00029 2.67639 R14 1.83142 0.00098 0.00059 0.00017 0.00075 1.83217 R15 2.67533 0.00380 0.00045 0.00630 0.00674 2.68207 R16 1.82896 0.00046 0.00084 -0.00105 -0.00021 1.82875 R17 2.66375 -0.00106 0.00085 -0.00252 -0.00167 2.66208 R18 1.82924 0.00083 0.00105 -0.00116 -0.00011 1.82913 R19 2.68177 -0.00001 0.00050 -0.00068 -0.00018 2.68158 R20 1.83399 0.00025 0.00040 -0.00065 -0.00025 1.83374 R21 2.68490 0.00381 0.00036 0.00714 0.00750 2.69240 R22 1.83081 0.00044 0.00060 -0.00081 -0.00021 1.83060 R23 2.55267 -0.00625 -0.00872 0.01275 0.00403 2.55670 R24 1.85989 -0.00409 -0.00763 0.01192 0.00429 1.86418 R25 2.67342 -0.00071 0.00278 -0.00428 -0.00142 2.67200 R26 2.71306 -0.00287 -0.00347 0.00174 -0.00162 2.71144 R27 2.67817 0.00007 0.00029 0.00044 0.00071 2.67888 R28 2.71356 -0.00148 0.00124 -0.01248 -0.01104 2.70252 R29 2.27527 0.00142 0.00094 -0.00008 0.00086 2.27613 R30 2.30359 0.00226 0.00070 0.00052 0.00122 2.30481 R31 2.30024 0.00005 0.00151 -0.00240 -0.00089 2.29935 R32 2.78052 -0.00597 -0.00839 0.00814 -0.00024 2.78028 R33 2.66342 -0.00608 -0.00477 0.00192 -0.00285 2.66057 R34 2.61954 -0.00055 -0.00230 0.00462 0.00232 2.62185 R35 2.61510 -0.00248 -0.00356 0.00471 0.00114 2.61624 R36 2.67716 -0.00195 -0.00865 0.01567 0.00702 2.68418 R37 1.92414 -0.00323 -0.00525 0.00728 0.00203 1.92617 R38 2.85082 0.00141 0.00240 -0.00143 0.00097 2.85179 R39 2.07325 -0.00006 0.00031 -0.00081 -0.00050 2.07275 R40 2.06622 -0.00003 0.00040 -0.00069 -0.00028 2.06594 R41 2.89098 0.00071 0.00203 0.00444 0.00616 2.89714 R42 2.07233 -0.00057 0.00037 -0.00156 -0.00119 2.07115 R43 2.96180 -0.00491 -0.00124 -0.00787 -0.00920 2.95260 R44 2.07238 -0.00011 0.00088 -0.00216 -0.00129 2.07109 R45 2.91748 0.00041 -0.00000 -0.00226 -0.00218 2.91530 R46 2.07743 -0.00020 0.00075 -0.00210 -0.00134 2.07608 R47 2.90665 0.00405 0.00312 0.00876 0.01169 2.91833 R48 2.08208 -0.00156 -0.00008 -0.00288 -0.00296 2.07912 R49 2.90543 0.00162 0.00183 -0.00195 -0.00028 2.90515 R50 2.06877 -0.00094 -0.00132 0.00153 0.00021 2.06898 R51 2.06229 0.00389 0.00308 0.00068 0.00376 2.06605 R52 2.88933 0.00220 0.00180 -0.00358 -0.00174 2.88759 R53 2.08282 -0.00084 -0.00031 -0.00111 -0.00143 2.08139 R54 2.91778 0.00138 -0.00173 -0.00011 -0.00152 2.91626 R55 2.07223 -0.00070 -0.00021 -0.00119 -0.00140 2.07084 R56 2.93264 -0.00259 -0.00824 0.01071 0.00247 2.93511 R57 2.07196 0.00049 0.00030 0.00072 0.00102 2.07298 R58 2.76014 -0.00215 -0.00596 0.00943 0.00347 2.76361 R59 2.54714 -0.00018 0.00038 -0.00059 -0.00020 2.54694 R60 2.05798 -0.00310 -0.00624 0.00878 0.00254 2.06052 R61 2.05220 -0.00292 -0.00612 0.00876 0.00264 2.05484 A1 1.77581 0.00123 0.00701 -0.01027 -0.00321 1.77261 A2 1.82444 0.00026 0.00262 -0.00381 -0.00110 1.82334 A3 1.93551 0.00012 -0.00215 0.00563 0.00347 1.93897 A4 1.76902 0.00114 0.00581 -0.00850 -0.00263 1.76640 A5 2.06001 -0.00093 -0.00524 0.00743 0.00218 2.06219 A6 2.06327 -0.00135 -0.00550 0.00571 0.00021 2.06348 A7 1.77315 0.00129 0.00449 -0.00276 0.00177 1.77492 A8 1.75000 0.00438 0.00869 -0.00412 0.00459 1.75459 A9 2.01158 -0.00099 -0.00160 0.00154 -0.00011 2.01148 A10 1.85238 -0.00350 -0.00005 -0.01140 -0.01134 1.84104 A11 1.95884 0.00156 -0.00146 0.00676 0.00533 1.96417 A12 2.08174 -0.00224 -0.00770 0.00695 -0.00073 2.08102 A13 2.41298 -0.00445 -0.00419 -0.00408 -0.00827 2.40471 A14 2.09623 -0.00063 0.00930 -0.01903 -0.00973 2.08650 A15 2.20964 -0.00156 0.00458 -0.01275 -0.00817 2.20146 A16 1.96808 0.00004 0.00840 -0.01563 -0.00722 1.96086 A17 1.94568 0.00050 0.00450 -0.00460 -0.00009 1.94558 A18 1.91209 -0.00072 -0.00554 0.00833 0.00279 1.91488 A19 1.89652 -0.00022 -0.00512 0.01055 0.00543 1.90195 A20 1.88579 -0.00044 -0.00152 0.00106 -0.00046 1.88533 A21 1.91188 -0.00101 -0.00203 -0.00181 -0.00385 1.90803 A22 1.89890 0.00119 -0.00294 0.01172 0.00878 1.90768 A23 1.86187 0.00095 0.00681 -0.00595 0.00086 1.86273 A24 1.91444 -0.00145 -0.00644 0.01303 0.00690 1.92134 A25 2.03417 0.00058 -0.00119 0.01863 0.01721 2.05138 A26 2.10578 -0.01058 -0.00971 -0.00421 -0.01387 2.09190 A27 2.06733 0.00830 0.00929 -0.00008 0.00921 2.07655 A28 2.10127 0.00227 0.00106 0.00322 0.00428 2.10555 A29 2.25849 -0.00189 -0.00563 0.00613 0.00046 2.25895 A30 2.00159 0.00076 0.00266 -0.00390 -0.00123 2.00037 A31 2.02285 0.00114 0.00297 -0.00213 0.00084 2.02369 A32 1.90071 0.00033 0.00377 -0.00678 -0.00301 1.89770 A33 1.89464 0.00023 0.00181 -0.00150 0.00032 1.89496 A34 1.91311 -0.00058 0.00062 -0.00475 -0.00413 1.90898 A35 1.91217 -0.00021 -0.00042 -0.00042 -0.00082 1.91135 A36 1.92220 0.00026 -0.00296 0.00788 0.00492 1.92712 A37 1.92067 -0.00003 -0.00274 0.00530 0.00258 1.92325 A38 1.78034 -0.00018 0.00247 -0.02590 -0.02308 1.75726 A39 1.99478 -0.00186 -0.00156 -0.01658 -0.01783 1.97695 A40 1.89881 0.00206 0.00139 0.00819 0.00956 1.90837 A41 1.93819 0.00051 0.00210 0.01346 0.01444 1.95263 A42 1.93543 0.00006 -0.00061 0.01183 0.01136 1.94678 A43 1.91294 -0.00050 -0.00341 0.00773 0.00434 1.91728 A44 1.92969 -0.00194 -0.00850 -0.00880 -0.01767 1.91202 A45 1.87548 0.00361 0.00286 -0.00451 -0.00198 1.87350 A46 1.91165 -0.00001 0.00134 0.01260 0.01393 1.92558 A47 2.07924 -0.00629 -0.00926 -0.01580 -0.02521 2.05403 A48 1.80335 0.00551 0.01669 0.00500 0.02186 1.82520 A49 1.85798 -0.00053 -0.00206 0.01567 0.01361 1.87159 A50 1.90468 0.00011 0.00142 -0.00118 0.00025 1.90493 A51 1.83023 -0.00098 -0.00526 0.00337 -0.00173 1.82850 A52 1.93090 0.00069 0.00277 -0.00660 -0.00389 1.92701 A53 1.98157 -0.00060 0.00019 -0.00413 -0.00411 1.97746 A54 1.91599 -0.00012 0.00082 0.00236 0.00323 1.91922 A55 1.89908 0.00091 -0.00009 0.00588 0.00585 1.90493 A56 1.88351 -0.00059 -0.00057 0.00511 0.00389 1.88740 A57 1.98336 0.00277 0.00359 0.01256 0.01588 1.99924 A58 1.94313 -0.00277 -0.00500 -0.02470 -0.02980 1.91333 A59 1.85881 -0.00025 0.00651 0.02940 0.03488 1.89370 A60 1.90418 0.00063 -0.00174 -0.00966 -0.01097 1.89321 A61 1.88788 0.00028 -0.00259 -0.01101 -0.01328 1.87460 A62 1.89310 0.00064 0.00979 -0.00907 0.00081 1.89391 A63 1.87642 0.00348 0.01176 -0.00405 0.00771 1.88413 A64 1.95152 -0.00105 -0.00361 0.01046 0.00670 1.95821 A65 1.80154 -0.00303 -0.00579 0.00385 -0.00186 1.79968 A66 1.97016 0.00096 -0.00273 -0.00598 -0.00851 1.96165 A67 1.96271 -0.00092 -0.00869 0.00378 -0.00482 1.95789 A68 2.01015 -0.00106 -0.00288 -0.00420 -0.00712 2.00303 A69 1.94231 0.00022 0.00234 0.00107 0.00346 1.94577 A70 1.96995 -0.00077 -0.00557 0.00100 -0.00458 1.96536 A71 1.77928 0.00079 0.00028 -0.00263 -0.00235 1.77693 A72 1.89180 0.00011 0.00310 0.00042 0.00357 1.89537 A73 1.85514 0.00103 0.00386 0.00470 0.00851 1.86365 A74 1.92640 0.00105 -0.00214 0.01064 0.00861 1.93501 A75 1.85497 -0.00026 -0.00059 0.00097 0.00018 1.85515 A76 1.95397 -0.00115 -0.00434 -0.00313 -0.00752 1.94644 A77 1.93925 -0.00058 0.00636 0.00512 0.01113 1.95038 A78 1.91019 0.00041 0.00020 -0.00581 -0.00547 1.90472 A79 1.87828 0.00047 0.00057 -0.00792 -0.00704 1.87124 A80 1.83841 0.00121 0.00582 -0.00933 -0.00342 1.83499 A81 1.97085 -0.00047 0.00002 -0.00121 -0.00107 1.96978 A82 1.95460 -0.00107 -0.00388 0.00065 -0.00326 1.95134 A83 1.94555 -0.00041 -0.00076 -0.00048 -0.00146 1.94409 A84 1.88929 -0.00007 -0.00220 0.00690 0.00471 1.89400 A85 1.86498 0.00076 0.00076 0.00378 0.00455 1.86953 A86 2.02157 0.00079 -0.00622 0.00931 0.00318 2.02475 A87 1.94682 -0.00143 -0.00061 -0.00898 -0.00961 1.93721 A88 1.81337 -0.00009 -0.00027 -0.00484 -0.00511 1.80825 A89 1.95752 0.00039 0.00532 -0.00469 0.00051 1.95803 A90 1.87877 -0.00067 0.00107 -0.00243 -0.00130 1.87747 A91 1.82760 0.00104 0.00100 0.01255 0.01359 1.84119 A92 2.15948 -0.00216 -0.00648 0.00682 0.00062 2.16009 A93 1.99267 0.00005 0.00057 -0.00483 -0.00398 1.98869 A94 2.13061 0.00206 0.00440 -0.00152 0.00317 2.13378 A95 2.15824 -0.00484 -0.00162 -0.00995 -0.01150 2.14675 A96 2.13633 0.00406 -0.00135 0.01476 0.01349 2.14982 A97 1.98775 0.00082 0.00320 -0.00518 -0.00196 1.98579 A98 2.10664 -0.00081 -0.00084 -0.00035 -0.00118 2.10546 A99 2.22152 -0.00112 -0.00558 0.00808 0.00251 2.22403 A100 1.95502 0.00193 0.00642 -0.00774 -0.00133 1.95369 A101 2.16550 -0.00228 -0.00360 0.00212 -0.00148 2.16403 A102 1.98479 0.00279 0.00584 -0.00162 0.00422 1.98902 A103 2.13287 -0.00051 -0.00224 -0.00051 -0.00275 2.13012 A104 2.09712 -0.00084 -0.00147 0.00170 0.00023 2.09736 A105 2.06093 0.00094 0.00195 -0.00068 0.00126 2.06220 A106 2.12508 -0.00010 -0.00048 -0.00102 -0.00149 2.12359 D1 -1.02104 -0.00170 0.01226 -0.04355 -0.03125 -1.05229 D2 0.81453 0.00000 0.02171 -0.05708 -0.03541 0.77912 D3 3.05636 -0.00142 0.01534 -0.04905 -0.03372 3.02264 D4 2.82332 0.00094 -0.00802 0.03047 0.02237 2.84569 D5 0.94449 0.00000 -0.01466 0.03974 0.02515 0.96964 D6 -1.33821 0.00149 -0.00855 0.03413 0.02560 -1.31261 D7 1.02698 -0.00008 -0.01350 0.03523 0.02176 1.04874 D8 2.86762 0.00168 -0.00319 0.02041 0.01718 2.88480 D9 -1.13489 0.00045 -0.00914 0.02708 0.01795 -1.11694 D10 2.75228 -0.00070 -0.00717 0.02034 0.01311 2.76539 D11 0.85000 0.00143 -0.01096 0.03423 0.02332 0.87332 D12 -1.40873 0.00156 -0.00677 0.02757 0.02081 -1.38792 D13 -0.78743 0.00002 0.01344 -0.02006 -0.00661 -0.79404 D14 1.03477 0.00419 0.02445 -0.02874 -0.00429 1.03048 D15 -2.94586 -0.00042 0.01330 -0.02368 -0.01039 -2.95625 D16 2.62632 -0.00053 0.02782 -0.07197 -0.04421 2.58212 D17 0.78730 -0.00251 0.01987 -0.06452 -0.04464 0.74266 D18 -1.44427 0.00038 0.02787 -0.06889 -0.04097 -1.48524 D19 -3.12830 -0.00020 0.00570 -0.01778 -0.01208 -3.14039 D20 1.07405 -0.00028 0.00293 -0.01249 -0.00955 1.06450 D21 -1.02433 -0.00003 0.00479 -0.01520 -0.01042 -1.03475 D22 -3.08682 0.00396 0.00664 0.07639 0.08318 -3.00364 D23 -0.99372 0.00352 0.00998 0.06762 0.07746 -0.91626 D24 1.15041 0.00313 0.00552 0.07232 0.07783 1.22823 D25 -2.34454 0.00166 -0.09620 0.30385 0.20806 -2.13648 D26 -0.28742 0.00261 -0.08622 0.35132 0.26477 -0.02265 D27 1.84945 0.00290 -0.09083 0.32717 0.23624 2.08570 D28 1.59674 0.00101 -0.02932 0.06442 0.03534 1.63208 D29 -2.74932 -0.00052 -0.02516 0.06269 0.03729 -2.71203 D30 -0.58693 0.00005 -0.03039 0.07142 0.04103 -0.54590 D31 -1.52028 0.00022 0.04688 -0.12161 -0.07471 -1.59500 D32 2.74922 -0.00024 0.04677 -0.11624 -0.06948 2.67974 D33 0.66509 -0.00120 0.04403 -0.12371 -0.07969 0.58540 D34 -1.04092 -0.00040 0.00901 -0.01412 -0.00525 -1.04617 D35 3.13774 -0.00012 0.00290 -0.02681 -0.02371 3.11403 D36 1.09154 0.00008 0.00485 -0.01618 -0.01139 1.08016 D37 2.95635 0.00005 0.01030 -0.01839 -0.00800 2.94835 D38 -1.19976 0.00008 0.01333 -0.02594 -0.01268 -1.21244 D39 0.90655 -0.00004 0.01152 -0.02141 -0.00991 0.89664 D40 -3.06791 0.00114 -0.01527 0.04518 0.03013 -3.03778 D41 0.04281 -0.00071 -0.03804 0.06216 0.02390 0.06670 D42 -2.51755 0.00623 -0.00674 0.09517 0.08847 -2.42908 D43 -0.22191 -0.00063 -0.02259 0.06439 0.04191 -0.18000 D44 1.78962 0.00069 -0.02277 0.08692 0.06425 1.85387 D45 2.66991 -0.00043 0.02185 -0.05331 -0.03133 2.63858 D46 0.54127 0.00079 0.02388 -0.04974 -0.02561 0.51566 D47 -1.50345 -0.00007 0.02558 -0.05530 -0.02961 -1.53306 D48 3.10117 -0.00211 0.00771 -0.08912 -0.08153 3.01963 D49 0.96880 -0.00006 0.00703 -0.06097 -0.05399 0.91482 D50 -1.16261 0.00019 0.01036 -0.08836 -0.07808 -1.24068 D51 -0.74936 -0.00003 -0.02700 0.01542 -0.01138 -0.76075 D52 1.51798 -0.00011 -0.02562 0.00860 -0.01694 1.50104 D53 -2.80570 0.00043 -0.02487 0.01672 -0.00801 -2.81371 D54 1.24762 -0.00087 -0.01294 0.03374 0.02090 1.26853 D55 -0.93684 0.00117 -0.00201 0.06196 0.05987 -0.87697 D56 -2.99154 0.00122 -0.00644 0.04707 0.04065 -2.95090 D57 -1.75228 -0.00100 -0.01852 0.04194 0.02350 -1.72878 D58 2.34644 0.00104 -0.00760 0.07016 0.06246 2.40890 D59 0.29174 0.00108 -0.01202 0.05527 0.04324 0.33498 D60 0.13579 -0.00131 -0.01756 0.02441 0.00677 0.14256 D61 -3.04946 -0.00039 -0.00743 0.01541 0.00787 -3.04159 D62 3.13293 -0.00071 -0.01129 0.01576 0.00450 3.13743 D63 -0.05232 0.00021 -0.00117 0.00677 0.00560 -0.04671 D64 3.05277 -0.00095 0.00468 -0.01174 -0.00717 3.04560 D65 -0.09532 -0.00077 0.00594 -0.01322 -0.00740 -0.10272 D66 0.05249 0.00000 -0.00013 -0.00294 -0.00304 0.04945 D67 -3.09560 0.00018 0.00113 -0.00442 -0.00326 -3.09887 D68 3.13032 0.00025 0.01150 -0.01663 -0.00516 3.12515 D69 0.03176 -0.00041 0.00152 -0.00707 -0.00556 0.02620 D70 -0.03670 0.00051 0.01114 -0.01189 -0.00077 -0.03747 D71 -3.13526 -0.00014 0.00116 -0.00234 -0.00117 -3.13643 D72 3.13710 0.00019 -0.00161 0.00524 0.00364 3.14074 D73 -0.00584 0.00020 -0.00073 0.00290 0.00218 -0.00367 D74 0.02119 -0.00007 -0.00124 0.00047 -0.00077 0.02042 D75 -3.12175 -0.00006 -0.00036 -0.00187 -0.00224 -3.12399 D76 1.31044 0.00042 -0.00272 -0.03171 -0.03449 1.27595 D77 -2.93827 -0.00110 -0.00822 -0.03079 -0.03896 -2.97723 D78 -0.80847 -0.00043 -0.00759 -0.02431 -0.03188 -0.84034 D79 -2.90288 0.00077 0.00149 -0.03779 -0.03636 -2.93924 D80 -0.86840 -0.00074 -0.00401 -0.03686 -0.04083 -0.90923 D81 1.26140 -0.00007 -0.00338 -0.03038 -0.03374 1.22766 D82 -0.78792 0.00077 -0.00401 -0.02646 -0.03054 -0.81846 D83 1.24655 -0.00075 -0.00951 -0.02554 -0.03500 1.21155 D84 -2.90683 -0.00008 -0.00888 -0.01906 -0.02792 -2.93475 D85 -0.96250 0.00448 0.02420 0.13828 0.16256 -0.79994 D86 -3.09813 0.00166 0.01640 0.10373 0.12012 -2.97802 D87 1.15114 0.00114 0.01686 0.10578 0.12275 1.27389 D88 1.03982 0.00341 0.02776 0.10409 0.13184 1.17165 D89 -1.09582 0.00059 0.01996 0.06955 0.08939 -1.00643 D90 -3.12973 0.00007 0.02042 0.07160 0.09202 -3.03770 D91 -3.09894 0.00349 0.02604 0.13343 0.15945 -2.93949 D92 1.04861 0.00067 0.01825 0.09889 0.11700 1.16561 D93 -0.98530 0.00015 0.01870 0.10094 0.11963 -0.86566 D94 1.80186 0.00255 0.02599 -0.05937 -0.03341 1.76845 D95 -0.18516 -0.00021 0.01140 -0.05294 -0.04157 -0.22673 D96 -2.30869 0.00233 0.02668 -0.05677 -0.03010 -2.33879 D97 -2.27106 -0.00189 0.00978 -0.08863 -0.07876 -2.34981 D98 2.02511 -0.00465 -0.00481 -0.08220 -0.08692 1.93819 D99 -0.09842 -0.00211 0.01047 -0.08603 -0.07545 -0.17386 D100 -0.24499 0.00105 0.02408 -0.07968 -0.05564 -0.30063 D101 -2.23201 -0.00171 0.00949 -0.07325 -0.06380 -2.29581 D102 1.92765 0.00083 0.02477 -0.07708 -0.05233 1.87532 D103 -2.73476 -0.00196 -0.01942 0.01973 0.00033 -2.73443 D104 -0.62944 -0.00172 -0.01788 0.01707 -0.00072 -0.63016 D105 1.32307 -0.00018 -0.01229 0.02129 0.00902 1.33210 D106 1.47078 -0.00113 -0.01789 0.02124 0.00336 1.47414 D107 -2.70709 -0.00089 -0.01635 0.01858 0.00231 -2.70477 D108 -0.75457 0.00065 -0.01076 0.02280 0.01205 -0.74252 D109 -0.66838 -0.00124 -0.01902 0.01670 -0.00228 -0.67066 D110 1.43694 -0.00099 -0.01748 0.01405 -0.00333 1.43361 D111 -2.89373 0.00054 -0.01189 0.01827 0.00642 -2.88732 D112 -3.07286 -0.00139 -0.03113 -0.08240 -0.11368 3.09665 D113 -1.01958 -0.00141 -0.02926 -0.07132 -0.10085 -1.12042 D114 1.05230 -0.00093 -0.02441 -0.08164 -0.10622 0.94608 D115 -1.00152 -0.00069 -0.02522 -0.04942 -0.07466 -1.07618 D116 1.05176 -0.00071 -0.02335 -0.03834 -0.06183 0.98994 D117 3.12364 -0.00023 -0.01850 -0.04866 -0.06721 3.05644 D118 1.04325 0.00006 -0.02519 -0.05089 -0.07619 0.96706 D119 3.09653 0.00004 -0.02332 -0.03981 -0.06335 3.03318 D120 -1.11478 0.00053 -0.01847 -0.05013 -0.06873 -1.18351 D121 0.63379 -0.00065 -0.01204 0.02672 0.01470 0.64849 D122 -1.51820 0.00003 -0.00998 0.03276 0.02283 -1.49537 D123 2.78504 -0.00078 -0.01494 0.03170 0.01680 2.80185 D124 2.63286 0.00009 0.00112 0.01665 0.01788 2.65074 D125 0.48087 0.00077 0.00318 0.02269 0.02600 0.50688 D126 -1.49907 -0.00004 -0.00178 0.02163 0.01998 -1.47909 D127 -1.52177 -0.00116 -0.00987 0.01390 0.00394 -1.51783 D128 2.60942 -0.00049 -0.00781 0.01994 0.01207 2.62149 D129 0.62948 -0.00130 -0.01276 0.01888 0.00604 0.63552 D130 -2.89398 0.00129 0.00803 0.01787 0.02585 -2.86813 D131 1.24583 0.00132 0.00465 0.02565 0.03018 1.27601 D132 -0.80047 0.00066 0.00549 0.01711 0.02258 -0.77789 D133 1.29300 0.00051 0.00739 0.00154 0.00891 1.30192 D134 -0.85038 0.00053 0.00401 0.00931 0.01324 -0.83714 D135 -2.89667 -0.00012 0.00485 0.00077 0.00563 -2.89103 D136 -0.79797 0.00006 0.00294 0.01059 0.01353 -0.78443 D137 -2.94135 0.00008 -0.00044 0.01837 0.01786 -2.92349 D138 1.29555 -0.00057 0.00040 0.00982 0.01025 1.30580 D139 -1.39175 -0.00076 0.01253 0.02188 0.03440 -1.35735 D140 2.62925 0.00020 0.01412 0.03075 0.04487 2.67411 D141 0.62796 -0.00088 0.00932 0.01958 0.02894 0.65690 D142 0.67382 0.00019 0.01948 0.00879 0.02832 0.70214 D143 -1.58837 0.00115 0.02107 0.01766 0.03879 -1.54958 D144 2.69353 0.00008 0.01628 0.00649 0.02286 2.71639 D145 2.73477 0.00035 0.01686 0.01916 0.03599 2.77077 D146 0.47259 0.00131 0.01845 0.02803 0.04646 0.51905 D147 -1.52870 0.00023 0.01366 0.01686 0.03053 -1.49817 D148 0.17480 0.00110 0.04143 -0.05161 -0.01030 0.16450 D149 -2.99710 -0.00081 0.01829 -0.03478 -0.01647 -3.01356 D150 2.47511 0.00126 0.03689 -0.05081 -0.01398 2.46113 D151 -0.69678 -0.00064 0.01375 -0.03399 -0.02015 -0.71694 D152 -1.77573 0.00128 0.04148 -0.04868 -0.00723 -1.78296 D153 1.33556 -0.00062 0.01834 -0.03185 -0.01340 1.32216 D154 3.14012 0.00017 0.00046 -0.00094 -0.00046 3.13965 D155 -0.01199 -0.00004 -0.00003 -0.00006 -0.00009 -0.01208 D156 -0.00001 0.00016 -0.00047 0.00160 0.00113 0.00112 D157 3.13106 -0.00006 -0.00097 0.00248 0.00150 3.13256 D158 -0.02377 -0.00017 0.00094 -0.00141 -0.00050 -0.02427 D159 3.12874 0.00004 0.00143 -0.00233 -0.00090 3.12783 D160 3.12486 -0.00038 -0.00043 0.00020 -0.00029 3.12457 D161 -0.00582 -0.00016 0.00006 -0.00072 -0.00069 -0.00651 Item Value Threshold Converged? Maximum Force 0.010579 0.002500 NO RMS Force 0.001897 0.001667 NO Maximum Displacement 0.620859 0.010000 NO RMS Displacement 0.115880 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.412134 2.870097 -0.209152 2 15 0 -1.598500 0.855575 -2.178298 3 8 0 -1.548344 2.020492 -1.025138 4 8 0 0.395059 1.696490 0.534927 5 8 0 -3.068584 0.229559 -1.947361 6 8 0 0.656154 3.315411 -1.346944 7 8 0 -0.567576 -0.222229 -1.554521 8 8 0 -2.264692 -2.064826 -0.680603 9 8 0 3.632395 -1.227384 3.556697 10 8 0 3.338603 1.370782 3.851886 11 8 0 -3.976900 -0.438823 2.185620 12 8 0 -4.431605 -3.508016 0.450990 13 8 0 -6.681452 0.781334 -0.098166 14 8 0 2.618954 -0.220348 0.687471 15 8 0 -4.828889 -0.775329 -1.115711 16 8 0 -1.028875 3.922313 0.617815 17 8 0 -1.397148 1.327816 -3.555937 18 8 0 -7.297630 -0.706106 1.483119 19 8 0 5.580903 0.843625 0.323727 20 8 0 7.073179 -1.710236 -3.177576 21 7 0 4.643496 -1.252165 0.060744 22 7 0 6.282722 -0.474008 -1.415105 23 6 0 1.718170 1.968468 1.079964 24 6 0 -3.648213 -0.116987 -0.688879 25 6 0 3.664187 -1.057482 1.141327 26 6 0 2.248326 0.707465 1.717300 27 6 0 -2.756702 -1.033894 0.156631 28 6 0 4.181349 -0.466223 2.491957 29 6 0 3.541056 0.930941 2.529002 30 6 0 -3.573519 -1.528098 1.370502 31 6 0 -4.855754 -2.238357 0.938839 32 6 0 -5.625878 -1.417286 -0.116750 33 6 0 -6.620114 -0.414973 0.530765 34 6 0 5.501256 -0.197729 -0.306187 35 6 0 6.314035 -1.637358 -2.229473 36 6 0 4.588445 -2.414445 -0.694918 37 6 0 5.362850 -2.649894 -1.772588 38 1 0 0.248520 3.867630 -2.044254 39 1 0 -0.820698 -1.140803 -1.791771 40 1 0 -2.519575 -2.928192 -0.320539 41 1 0 4.257558 -1.924953 3.799754 42 1 0 3.346225 2.338685 3.850117 43 1 0 -3.190555 0.030770 2.506189 44 1 0 -5.205344 -4.076664 0.323062 45 1 0 -6.099147 0.715104 -0.891692 46 1 0 6.912227 0.279352 -1.689175 47 1 0 1.628038 2.753492 1.840687 48 1 0 2.381380 2.297021 0.275356 49 1 0 -3.877032 0.797864 -0.130387 50 1 0 3.282420 -2.062973 1.352041 51 1 0 1.483354 0.267813 2.371884 52 1 0 -1.915675 -0.440571 0.545387 53 1 0 5.274386 -0.421255 2.536276 54 1 0 4.198778 1.594702 1.961426 55 1 0 -2.972586 -2.256365 1.937634 56 1 0 -5.510489 -2.335902 1.812149 57 1 0 -6.246551 -2.115788 -0.691393 58 1 0 3.858388 -3.141067 -0.337191 59 1 0 5.296961 -3.580853 -2.330582 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1440055 0.0446229 0.0444407 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5087.1094795233 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.18147660 A.U. after 16 cycles Convg = 0.7048D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010376733 RMS 0.001903399 Step number 9 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.78D-01 RLast= 7.41D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00232 0.00361 0.00511 0.00671 0.00694 Eigenvalues --- 0.00856 0.01180 0.01306 0.01321 0.01325 Eigenvalues --- 0.01341 0.01349 0.01408 0.02046 0.02235 Eigenvalues --- 0.02460 0.02509 0.02591 0.02652 0.02667 Eigenvalues --- 0.02671 0.02735 0.02811 0.02849 0.02862 Eigenvalues --- 0.03062 0.03357 0.03511 0.03634 0.04011 Eigenvalues --- 0.04275 0.04628 0.04653 0.04838 0.04955 Eigenvalues --- 0.05012 0.05109 0.05133 0.05243 0.05281 Eigenvalues --- 0.05336 0.05379 0.05407 0.05420 0.05466 Eigenvalues --- 0.05537 0.05584 0.05773 0.05818 0.05990 Eigenvalues --- 0.06068 0.06137 0.06561 0.06761 0.06803 Eigenvalues --- 0.07103 0.07416 0.07835 0.08267 0.08486 Eigenvalues --- 0.09741 0.09953 0.10858 0.11487 0.11617 Eigenvalues --- 0.13001 0.13661 0.13806 0.13920 0.14771 Eigenvalues --- 0.14950 0.15518 0.15734 0.15805 0.15972 Eigenvalues --- 0.15998 0.15999 0.16000 0.16001 0.16007 Eigenvalues --- 0.16013 0.16015 0.16022 0.16089 0.16274 Eigenvalues --- 0.16615 0.17194 0.17344 0.18031 0.18873 Eigenvalues --- 0.19470 0.19812 0.20279 0.21483 0.21576 Eigenvalues --- 0.21814 0.21933 0.22078 0.22297 0.22512 Eigenvalues --- 0.23441 0.24485 0.24615 0.24885 0.25003 Eigenvalues --- 0.25024 0.25062 0.25377 0.25428 0.25758 Eigenvalues --- 0.26003 0.26777 0.26980 0.27131 0.27345 Eigenvalues --- 0.27902 0.28124 0.32276 0.33613 0.33937 Eigenvalues --- 0.34047 0.34282 0.34309 0.34407 0.34434 Eigenvalues --- 0.34441 0.34458 0.34568 0.34686 0.37209 Eigenvalues --- 0.37467 0.38010 0.38310 0.38645 0.41052 Eigenvalues --- 0.41150 0.41408 0.41441 0.41506 0.42343 Eigenvalues --- 0.48499 0.49084 0.49967 0.51098 0.51202 Eigenvalues --- 0.51248 0.51354 0.51390 0.51471 0.54487 Eigenvalues --- 0.54920 0.56000 0.56944 0.61015 0.62985 Eigenvalues --- 0.63379 0.71587 0.77007 0.77180 0.80333 Eigenvalues --- 0.91646 0.92608 0.93072 0.94086 0.94798 Eigenvalues --- 0.95192 0.96454 0.97354 0.98333 1.00591 Eigenvalues --- 1.034041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.68177 0.08923 0.22900 Cosine: 0.883 > 0.840 Length: 0.945 GDIIS step was calculated using 3 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.10426155 RMS(Int)= 0.00922142 Iteration 2 RMS(Cart)= 0.01058043 RMS(Int)= 0.00045374 Iteration 3 RMS(Cart)= 0.00044337 RMS(Int)= 0.00012702 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00012702 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09283 -0.00822 -0.01586 0.01695 0.00109 3.09392 R2 3.03686 -0.00616 -0.01319 0.01407 0.00089 3.03774 R3 3.06702 -0.00597 -0.01712 0.02040 0.00327 3.07029 R4 2.78464 -0.00216 -0.00161 0.00171 0.00011 2.78475 R5 3.09899 -0.00551 -0.01691 0.02069 0.00378 3.10277 R6 3.05083 -0.00244 -0.01343 0.01589 0.00246 3.05328 R7 3.05503 -0.01038 -0.01524 0.01517 -0.00006 3.05497 R8 2.77825 -0.00176 -0.00103 0.00082 -0.00021 2.77804 R9 2.75256 -0.00364 -0.01224 0.01276 0.00051 2.75308 R10 2.69896 -0.00151 -0.00781 0.00846 0.00065 2.69961 R11 1.84899 -0.00520 -0.00670 0.00539 -0.00131 1.84768 R12 1.85553 -0.00369 -0.00759 0.00859 0.00100 1.85653 R13 2.67639 0.00295 0.00001 0.00456 0.00457 2.68096 R14 1.83217 0.00212 0.00025 0.00285 0.00309 1.83526 R15 2.68207 0.00100 -0.00177 0.00855 0.00677 2.68884 R16 1.82875 0.00024 0.00077 -0.00074 0.00002 1.82877 R17 2.66208 0.00136 0.00124 -0.00016 0.00108 2.66316 R18 1.82913 0.00040 0.00091 -0.00050 0.00040 1.82954 R19 2.68158 -0.00123 0.00047 -0.00260 -0.00212 2.67946 R20 1.83374 0.00026 0.00041 -0.00051 -0.00010 1.83364 R21 2.69240 0.00194 -0.00209 0.01068 0.00860 2.70100 R22 1.83060 0.00042 0.00057 -0.00035 0.00022 1.83081 R23 2.55670 -0.00776 -0.00853 0.00536 -0.00317 2.55353 R24 1.86418 -0.00637 -0.00770 0.00519 -0.00251 1.86167 R25 2.67200 0.00088 0.00276 -0.00115 0.00180 2.67380 R26 2.71144 -0.00076 -0.00236 -0.00288 -0.00521 2.70623 R27 2.67888 0.00241 0.00002 0.00350 0.00356 2.68244 R28 2.70252 0.00036 0.00454 -0.00684 -0.00225 2.70028 R29 2.27613 -0.00004 0.00051 0.00034 0.00085 2.27698 R30 2.30481 0.00082 0.00019 0.00212 0.00231 2.30712 R31 2.29935 -0.00010 0.00154 -0.00090 0.00064 2.29999 R32 2.78028 -0.00039 -0.00689 0.00191 -0.00498 2.77530 R33 2.66057 -0.00255 -0.00305 -0.00216 -0.00519 2.65538 R34 2.62185 -0.00242 -0.00265 0.00240 -0.00025 2.62161 R35 2.61624 -0.00401 -0.00332 0.00127 -0.00204 2.61420 R36 2.68418 -0.00417 -0.00941 0.00964 0.00023 2.68441 R37 1.92617 -0.00405 -0.00501 0.00300 -0.00201 1.92416 R38 2.85179 0.00064 0.00169 -0.00001 0.00168 2.85347 R39 2.07275 -0.00008 0.00041 -0.00043 -0.00002 2.07273 R40 2.06594 -0.00000 0.00043 -0.00023 0.00020 2.06614 R41 2.89714 0.00271 -0.00027 0.00690 0.00661 2.90375 R42 2.07115 0.00038 0.00068 -0.00052 0.00016 2.07131 R43 2.95260 -0.00119 0.00190 -0.01223 -0.01026 2.94234 R44 2.07109 0.00001 0.00114 -0.00167 -0.00053 2.07056 R45 2.91530 0.00021 0.00069 -0.00155 -0.00095 2.91435 R46 2.07608 0.00005 0.00105 -0.00122 -0.00016 2.07592 R47 2.91833 -0.00244 -0.00113 -0.00080 -0.00198 2.91635 R48 2.07912 -0.00124 0.00087 -0.00500 -0.00413 2.07500 R49 2.90515 0.00145 0.00161 0.00191 0.00334 2.90849 R50 2.06898 -0.00132 -0.00116 -0.00218 -0.00335 2.06564 R51 2.06605 0.00022 0.00136 0.00412 0.00548 2.07153 R52 2.88759 0.00021 0.00205 -0.00151 0.00051 2.88810 R53 2.08139 -0.00047 0.00019 -0.00188 -0.00169 2.07970 R54 2.91626 -0.00137 -0.00095 -0.00032 -0.00126 2.91500 R55 2.07084 -0.00047 0.00027 -0.00207 -0.00180 2.06904 R56 2.93511 -0.00237 -0.00763 0.00546 -0.00217 2.93294 R57 2.07298 0.00015 -0.00008 0.00171 0.00164 2.07462 R58 2.76361 -0.00471 -0.00605 0.00396 -0.00211 2.76149 R59 2.54694 0.00010 0.00038 0.00044 0.00080 2.54774 R60 2.06052 -0.00393 -0.00599 0.00381 -0.00218 2.05834 R61 2.05484 -0.00389 -0.00593 0.00376 -0.00217 2.05267 A1 1.77261 0.00158 0.00684 -0.00468 0.00222 1.77483 A2 1.82334 0.00071 0.00253 -0.00157 0.00106 1.82440 A3 1.93897 -0.00041 -0.00289 0.00573 0.00282 1.94179 A4 1.76640 0.00144 0.00566 -0.00603 -0.00030 1.76609 A5 2.06219 -0.00105 -0.00505 0.00376 -0.00132 2.06087 A6 2.06348 -0.00160 -0.00463 0.00096 -0.00368 2.05980 A7 1.77492 -0.00075 0.00316 -0.00406 -0.00087 1.77406 A8 1.75459 0.00050 0.00575 -0.00224 0.00353 1.75812 A9 2.01148 -0.00089 -0.00130 -0.00434 -0.00567 2.00581 A10 1.84104 0.00573 0.00357 0.00711 0.01075 1.85179 A11 1.96417 -0.00260 -0.00291 0.00017 -0.00274 1.96144 A12 2.08102 -0.00127 -0.00616 0.00280 -0.00336 2.07765 A13 2.40471 -0.00474 -0.00085 -0.01586 -0.01671 2.38800 A14 2.08650 -0.00048 0.01082 -0.01501 -0.00419 2.08231 A15 2.20146 0.00648 0.00640 0.00914 0.01554 2.21700 A16 1.96086 0.00012 0.00928 -0.00975 -0.00047 1.96038 A17 1.94558 0.00069 0.00377 0.00016 0.00393 1.94952 A18 1.91488 -0.00153 -0.00549 -0.00046 -0.00595 1.90893 A19 1.90195 -0.00159 -0.00598 0.00157 -0.00441 1.89754 A20 1.88533 -0.00042 -0.00112 -0.00025 -0.00137 1.88396 A21 1.90803 -0.00086 -0.00047 -0.00564 -0.00611 1.90192 A22 1.90768 0.00001 -0.00524 0.01161 0.00638 1.91406 A23 1.86273 0.00034 0.00538 -0.00483 0.00055 1.86329 A24 1.92134 -0.00021 -0.00754 0.00344 -0.00326 1.91808 A25 2.05138 0.00282 -0.00647 0.01757 0.01149 2.06287 A26 2.09190 0.00240 -0.00364 -0.01029 -0.01394 2.07796 A27 2.07655 -0.00120 0.00478 0.00493 0.00970 2.08625 A28 2.10555 -0.00121 -0.00048 0.00402 0.00360 2.10914 A29 2.25895 -0.00120 -0.00483 0.00164 -0.00317 2.25579 A30 2.00037 0.00084 0.00260 -0.00152 0.00107 2.00144 A31 2.02369 0.00036 0.00219 -0.00003 0.00216 2.02585 A32 1.89770 0.00081 0.00408 -0.00259 0.00150 1.89921 A33 1.89496 -0.00003 0.00140 0.00036 0.00178 1.89674 A34 1.90898 -0.00032 0.00183 -0.00418 -0.00237 1.90660 A35 1.91135 -0.00039 -0.00009 -0.00270 -0.00275 1.90860 A36 1.92712 -0.00014 -0.00403 0.00624 0.00224 1.92935 A37 1.92325 0.00008 -0.00309 0.00269 -0.00038 1.92287 A38 1.75726 0.00137 0.00940 -0.00800 0.00136 1.75862 A39 1.97695 0.00351 0.00438 0.00351 0.00786 1.98480 A40 1.90837 -0.00338 -0.00189 -0.00120 -0.00317 1.90520 A41 1.95263 -0.00333 -0.00285 -0.00543 -0.00802 1.94461 A42 1.94678 -0.00032 -0.00412 -0.00341 -0.00747 1.93931 A43 1.91728 0.00199 -0.00422 0.01265 0.00841 1.92570 A44 1.91202 -0.00093 -0.00144 -0.01770 -0.01945 1.89257 A45 1.87350 0.00075 0.00301 0.00268 0.00582 1.87932 A46 1.92558 -0.00025 -0.00332 0.01240 0.00900 1.93458 A47 2.05403 0.00115 0.00033 -0.02060 -0.02050 2.03353 A48 1.82520 0.00030 0.00691 0.01764 0.02475 1.84995 A49 1.87159 -0.00112 -0.00604 0.00843 0.00232 1.87391 A50 1.90493 0.00034 0.00110 0.00133 0.00238 1.90731 A51 1.82850 -0.00010 -0.00382 -0.00023 -0.00382 1.82468 A52 1.92701 0.00020 0.00354 -0.00153 0.00194 1.92895 A53 1.97746 -0.00040 0.00147 -0.00712 -0.00591 1.97155 A54 1.91922 -0.00009 -0.00035 0.00308 0.00279 1.92201 A55 1.90493 0.00007 -0.00193 0.00426 0.00242 1.90735 A56 1.88740 0.00307 -0.00171 0.01650 0.01493 1.90233 A57 1.99924 -0.00529 -0.00207 -0.01100 -0.01306 1.98618 A58 1.91333 0.00109 0.00533 -0.01899 -0.01375 1.89958 A59 1.89370 0.00170 -0.00570 0.00988 0.00426 1.89796 A60 1.89321 -0.00074 0.00204 0.00381 0.00584 1.89905 A61 1.87460 0.00029 0.00207 0.00059 0.00250 1.87710 A62 1.89391 0.00031 0.00787 0.00315 0.01101 1.90493 A63 1.88413 0.00100 0.00731 0.01072 0.01802 1.90215 A64 1.95821 -0.00081 -0.00513 0.00826 0.00321 1.96142 A65 1.79968 -0.00080 -0.00422 -0.00638 -0.01038 1.78930 A66 1.96165 0.00066 0.00044 -0.00812 -0.00785 1.95380 A67 1.95789 -0.00030 -0.00569 -0.00791 -0.01382 1.94407 A68 2.00303 -0.00118 -0.00013 -0.01233 -0.01253 1.99050 A69 1.94577 0.00081 0.00085 0.00589 0.00670 1.95246 A70 1.96536 -0.00050 -0.00317 -0.00643 -0.00960 1.95577 A71 1.77693 0.00016 0.00098 -0.00282 -0.00166 1.77527 A72 1.89537 0.00056 0.00143 0.00676 0.00813 1.90351 A73 1.86365 0.00032 0.00050 0.01105 0.01146 1.87511 A74 1.93501 -0.00043 -0.00452 0.00627 0.00173 1.93673 A75 1.85515 0.00101 -0.00054 0.00580 0.00522 1.86037 A76 1.94644 0.00044 -0.00121 0.00674 0.00552 1.95197 A77 1.95038 -0.00078 0.00174 -0.01627 -0.01444 1.93594 A78 1.90472 -0.00054 0.00191 -0.00221 -0.00029 1.90443 A79 1.87124 0.00036 0.00272 -0.00054 0.00213 1.87337 A80 1.83499 -0.00115 0.00592 -0.01391 -0.00802 1.82697 A81 1.96978 -0.00051 0.00036 -0.00975 -0.00942 1.96036 A82 1.95134 0.00061 -0.00218 0.00163 -0.00050 1.95083 A83 1.94409 0.00160 -0.00017 0.00200 0.00188 1.94597 A84 1.89400 0.00033 -0.00333 0.01307 0.00965 1.90365 A85 1.86953 -0.00078 -0.00082 0.00768 0.00682 1.87635 A86 2.02475 -0.00186 -0.00618 0.00264 -0.00341 2.02134 A87 1.93721 0.00178 0.00256 -0.00218 0.00031 1.93751 A88 1.80825 0.00072 0.00141 -0.00183 -0.00049 1.80776 A89 1.95803 -0.00033 0.00425 -0.00584 -0.00163 1.95640 A90 1.87747 0.00022 0.00130 -0.00375 -0.00249 1.87498 A91 1.84119 -0.00039 -0.00350 0.01248 0.00902 1.85022 A92 2.16009 -0.00277 -0.00558 -0.00141 -0.00788 2.15221 A93 1.98869 0.00159 0.00174 -0.00361 -0.00277 1.98592 A94 2.13378 0.00114 0.00265 0.00274 0.00448 2.13827 A95 2.14675 0.00181 0.00231 -0.00888 -0.00672 2.14003 A96 2.14982 -0.00353 -0.00541 0.01223 0.00666 2.15648 A97 1.98579 0.00176 0.00328 -0.00235 0.00085 1.98664 A98 2.10546 -0.00076 -0.00032 -0.00138 -0.00169 2.10377 A99 2.22403 -0.00093 -0.00543 0.00422 -0.00121 2.22282 A100 1.95369 0.00169 0.00575 -0.00284 0.00290 1.95659 A101 2.16403 -0.00028 -0.00252 -0.00077 -0.00329 2.16074 A102 1.98902 0.00103 0.00351 0.00299 0.00649 1.99551 A103 2.13012 -0.00076 -0.00098 -0.00222 -0.00321 2.12691 A104 2.09736 -0.00076 -0.00130 0.00058 -0.00074 2.09662 A105 2.06220 0.00067 0.00121 0.00128 0.00250 2.06470 A106 2.12359 0.00009 0.00008 -0.00188 -0.00179 2.12180 D1 -1.05229 -0.00224 0.02012 -0.05380 -0.03363 -1.08592 D2 0.77912 0.00001 0.02930 -0.06219 -0.03294 0.74618 D3 3.02264 -0.00175 0.02347 -0.05845 -0.03499 2.98766 D4 2.84569 0.00147 -0.01378 0.03796 0.02410 2.86979 D5 0.96964 -0.00011 -0.02018 0.04256 0.02245 0.99209 D6 -1.31261 0.00154 -0.01525 0.04385 0.02861 -1.28400 D7 1.04874 -0.00053 -0.01813 0.03456 0.01645 1.06520 D8 2.88480 0.00181 -0.00812 0.02719 0.01903 2.90383 D9 -1.11694 0.00051 -0.01330 0.02764 0.01435 -1.10259 D10 2.76539 0.00383 -0.01012 0.03326 0.02309 2.78848 D11 0.87332 -0.00215 -0.01652 0.02746 0.01098 0.88430 D12 -1.38792 -0.00036 -0.01224 0.02835 0.01612 -1.37180 D13 -0.79404 -0.00439 0.01326 -0.04811 -0.03483 -0.82887 D14 1.03048 -0.00248 0.02167 -0.04987 -0.02822 1.00225 D15 -2.95625 -0.00147 0.01436 -0.04038 -0.02603 -2.98228 D16 2.58212 -0.00214 0.03717 -0.08862 -0.05148 2.53064 D17 0.74266 -0.00305 0.03071 -0.08542 -0.05471 0.68795 D18 -1.48524 -0.00373 0.03618 -0.09439 -0.05818 -1.54342 D19 -3.14039 -0.00033 0.00858 -0.02369 -0.01511 3.12769 D20 1.06450 -0.00031 0.00547 -0.01917 -0.01369 1.05081 D21 -1.03475 -0.00020 0.00729 -0.02017 -0.01290 -1.04765 D22 -3.00364 -0.00422 -0.02095 -0.02918 -0.05012 -3.05376 D23 -0.91626 -0.00571 -0.01637 -0.03880 -0.05516 -0.97142 D24 1.22823 -0.00319 -0.02018 -0.02090 -0.04110 1.18714 D25 -2.13648 0.00312 -0.14611 0.42892 0.28278 -1.85369 D26 -0.02265 0.00406 -0.15586 0.44640 0.29044 0.26780 D27 2.08570 0.00161 -0.15061 0.42546 0.27497 2.36067 D28 1.63208 0.00046 -0.03559 0.06271 0.02707 1.65916 D29 -2.71203 0.00017 -0.03276 0.06202 0.02931 -2.68272 D30 -0.54590 -0.00004 -0.03829 0.06512 0.02682 -0.51907 D31 -1.59500 -0.00014 0.06271 -0.11385 -0.05112 -1.64612 D32 2.67974 -0.00014 0.06095 -0.10631 -0.04546 2.63428 D33 0.58540 -0.00077 0.06192 -0.12024 -0.05824 0.52715 D34 -1.04617 0.00008 0.00915 -0.02271 -0.01354 -1.05971 D35 3.11403 0.00064 0.00996 -0.01019 -0.00024 3.11379 D36 1.08016 -0.00061 0.00765 -0.01647 -0.00883 1.07133 D37 2.94835 0.00001 0.01110 0.00641 0.01744 2.96579 D38 -1.21244 0.00092 0.01510 -0.00597 0.00920 -1.20324 D39 0.89664 -0.00001 0.01272 -0.00178 0.01094 0.90758 D40 -3.03778 0.00076 -0.02227 0.07482 0.05242 -2.98536 D41 0.06670 -0.00062 -0.03920 0.00634 -0.03273 0.03398 D42 -2.42908 -0.00087 -0.03375 0.08793 0.05422 -2.37487 D43 -0.18000 0.00048 -0.03210 0.05162 0.01956 -0.16044 D44 1.85387 -0.00057 -0.03936 0.06982 0.03061 1.88448 D45 2.63858 -0.00053 0.02811 -0.03892 -0.01061 2.62797 D46 0.51566 -0.00018 0.02798 -0.03108 -0.00271 0.51295 D47 -1.53306 -0.00030 0.03067 -0.03521 -0.00438 -1.53744 D48 3.01963 0.00216 0.03235 -0.04614 -0.01380 3.00583 D49 0.91482 -0.00122 0.02302 -0.04315 -0.02011 0.89471 D50 -1.24068 -0.00113 0.03345 -0.05313 -0.01970 -1.26039 D51 -0.76075 0.00007 -0.01880 0.03292 0.01408 -0.74667 D52 1.50104 -0.00038 -0.01589 0.02487 0.00898 1.51002 D53 -2.81371 0.00029 -0.01810 0.03738 0.01926 -2.79446 D54 1.26853 0.00032 -0.01740 0.02086 0.00383 1.27235 D55 -0.87697 -0.00079 -0.02072 0.04805 0.02700 -0.84998 D56 -2.95090 -0.00026 -0.01828 0.03631 0.01804 -2.93286 D57 -1.72878 0.00052 -0.02286 0.03098 0.00845 -1.72034 D58 2.40890 -0.00059 -0.02619 0.05817 0.03162 2.44052 D59 0.33498 -0.00006 -0.02374 0.04642 0.02266 0.35764 D60 0.14256 -0.00062 -0.01674 -0.00551 -0.02214 0.12042 D61 -3.04159 0.00033 -0.00868 0.02033 0.01154 -3.03005 D62 3.13743 -0.00082 -0.01081 -0.01575 -0.02634 3.11109 D63 -0.04671 0.00013 -0.00275 0.01009 0.00734 -0.03938 D64 3.04560 0.00006 0.00617 -0.01331 -0.00714 3.03846 D65 -0.10272 0.00005 0.00729 -0.01451 -0.00727 -0.10999 D66 0.04945 -0.00005 0.00086 -0.00189 -0.00096 0.04849 D67 -3.09887 -0.00006 0.00197 -0.00310 -0.00108 -3.09995 D68 3.12515 0.00086 0.01119 0.01090 0.02227 -3.13576 D69 0.02620 -0.00024 0.00303 -0.01441 -0.01140 0.01480 D70 -0.03747 0.00091 0.00950 0.01680 0.02645 -0.01102 D71 -3.13643 -0.00018 0.00134 -0.00850 -0.00722 3.13954 D72 3.14074 0.00006 -0.00249 0.00656 0.00407 -3.13837 D73 -0.00367 0.00022 -0.00130 0.00884 0.00758 0.00391 D74 0.02042 0.00000 -0.00078 0.00060 -0.00014 0.02028 D75 -3.12399 0.00016 0.00041 0.00288 0.00336 -3.12063 D76 1.27595 0.00015 0.00872 -0.01472 -0.00605 1.26990 D77 -2.97723 -0.00000 0.00557 -0.01840 -0.01278 -2.99000 D78 -0.84034 -0.00025 0.00384 -0.01561 -0.01174 -0.85208 D79 -2.93924 0.00037 0.01281 -0.01735 -0.00460 -2.94384 D80 -0.90923 0.00021 0.00966 -0.02104 -0.01133 -0.92056 D81 1.22766 -0.00004 0.00793 -0.01825 -0.01029 1.21736 D82 -0.81846 0.00012 0.00639 -0.01175 -0.00544 -0.82389 D83 1.21155 -0.00003 0.00324 -0.01543 -0.01216 1.19939 D84 -2.93475 -0.00028 0.00151 -0.01264 -0.01112 -2.94588 D85 -0.79994 -0.00430 -0.03163 0.02640 -0.00522 -0.80516 D86 -2.97802 -0.00083 -0.02460 0.02321 -0.00141 -2.97943 D87 1.27389 -0.00169 -0.02506 0.01514 -0.00990 1.26400 D88 1.17165 -0.00254 -0.01890 0.01510 -0.00382 1.16783 D89 -1.00643 0.00094 -0.01187 0.01190 -0.00001 -1.00644 D90 -3.03770 0.00008 -0.01233 0.00383 -0.00850 -3.04620 D91 -2.93949 -0.00386 -0.02911 0.01611 -0.01304 -2.95253 D92 1.16561 -0.00039 -0.02208 0.01292 -0.00923 1.15638 D93 -0.86566 -0.00125 -0.02254 0.00485 -0.01772 -0.88338 D94 1.76845 0.00034 0.03221 -0.04068 -0.00844 1.76001 D95 -0.22673 -0.00054 0.02270 -0.05106 -0.02836 -0.25509 D96 -2.33879 -0.00003 0.03173 -0.03339 -0.00171 -2.34050 D97 -2.34981 0.00056 0.03319 -0.07729 -0.04407 -2.39388 D98 1.93819 -0.00032 0.02367 -0.08767 -0.06399 1.87420 D99 -0.17386 0.00020 0.03270 -0.07000 -0.03734 -0.21120 D100 -0.30063 0.00082 0.03770 -0.06102 -0.02334 -0.32396 D101 -2.29581 -0.00005 0.02818 -0.07140 -0.04326 -2.33907 D102 1.87532 0.00046 0.03722 -0.05373 -0.01661 1.85871 D103 -2.73443 -0.00082 -0.01623 -0.00183 -0.01810 -2.75253 D104 -0.63016 -0.00033 -0.01462 -0.00288 -0.01746 -0.64762 D105 1.33210 0.00030 -0.01308 0.01066 -0.00239 1.32971 D106 1.47414 -0.00094 -0.01593 0.00052 -0.01542 1.45872 D107 -2.70477 -0.00046 -0.01431 -0.00053 -0.01479 -2.71956 D108 -0.74252 0.00017 -0.01277 0.01302 0.00028 -0.74224 D109 -0.67066 -0.00061 -0.01507 -0.00167 -0.01671 -0.68737 D110 1.43361 -0.00013 -0.01346 -0.00272 -0.01607 1.41754 D111 -2.88732 0.00051 -0.01191 0.01083 -0.00100 -2.88832 D112 3.09665 -0.00113 0.01033 -0.00027 0.01008 3.10673 D113 -1.12042 -0.00065 0.00780 0.00060 0.00844 -1.11199 D114 0.94608 -0.00103 0.01353 -0.01142 0.00216 0.94824 D115 -1.07618 0.00055 0.00282 0.02086 0.02364 -1.05254 D116 0.98994 0.00103 0.00029 0.02173 0.02200 1.01193 D117 3.05644 0.00065 0.00602 0.00971 0.01572 3.07216 D118 0.96706 0.00072 0.00333 0.03082 0.03414 1.00120 D119 3.03318 0.00120 0.00079 0.03169 0.03249 3.06567 D120 -1.18351 0.00083 0.00653 0.01967 0.02622 -1.15729 D121 0.64849 -0.00085 -0.01468 0.01349 -0.00122 0.64728 D122 -1.49537 0.00004 -0.01555 0.02686 0.01131 -1.48407 D123 2.80185 -0.00076 -0.01775 0.01657 -0.00119 2.80066 D124 2.65074 -0.00047 -0.00476 0.01842 0.01365 2.66440 D125 0.50688 0.00043 -0.00564 0.03179 0.02618 0.53305 D126 -1.47909 -0.00038 -0.00783 0.02151 0.01368 -1.46541 D127 -1.51783 -0.00033 -0.00945 0.00065 -0.00877 -1.52660 D128 2.62149 0.00056 -0.01032 0.01402 0.00375 2.62524 D129 0.63552 -0.00024 -0.01252 0.00374 -0.00874 0.62678 D130 -2.86813 -0.00160 -0.00156 -0.03910 -0.04066 -2.90879 D131 1.27601 -0.00115 -0.00574 -0.01951 -0.02524 1.25077 D132 -0.77789 -0.00134 -0.00262 -0.03814 -0.04078 -0.81867 D133 1.30192 -0.00127 0.00331 -0.04104 -0.03772 1.26420 D134 -0.83714 -0.00082 -0.00088 -0.02145 -0.02229 -0.85943 D135 -2.89103 -0.00101 0.00224 -0.04007 -0.03783 -2.92887 D136 -0.78443 -0.00038 -0.00186 -0.02851 -0.03037 -0.81480 D137 -2.92349 0.00007 -0.00605 -0.00892 -0.01494 -2.93843 D138 1.30580 -0.00012 -0.00293 -0.02755 -0.03049 1.27532 D139 -1.35735 0.00030 -0.00054 0.02188 0.02136 -1.33599 D140 2.67411 -0.00025 -0.00255 0.02819 0.02559 2.69971 D141 0.65690 0.00028 -0.00147 0.01854 0.01707 0.67397 D142 0.70214 -0.00042 0.00717 -0.00099 0.00623 0.70837 D143 -1.54958 -0.00096 0.00515 0.00531 0.01046 -1.53911 D144 2.71639 -0.00044 0.00624 -0.00433 0.00194 2.71833 D145 2.77077 0.00040 0.00255 0.02069 0.02330 2.79407 D146 0.51905 -0.00014 0.00054 0.02700 0.02754 0.54658 D147 -1.49817 0.00038 0.00163 0.01735 0.01901 -1.47915 D148 0.16450 0.00214 0.03768 0.03243 0.07009 0.23459 D149 -3.01356 0.00069 0.02043 -0.03498 -0.01459 -3.02816 D150 2.46113 0.00084 0.03508 0.02907 0.06420 2.52534 D151 -0.71694 -0.00061 0.01783 -0.03834 -0.02047 -0.73741 D152 -1.78296 0.00071 0.03675 0.02902 0.06577 -1.71719 D153 1.32216 -0.00074 0.01950 -0.03839 -0.01891 1.30325 D154 3.13965 0.00012 0.00053 0.00354 0.00409 -3.13944 D155 -0.01208 0.00007 0.00001 0.00184 0.00186 -0.01022 D156 0.00112 -0.00005 -0.00075 0.00108 0.00030 0.00141 D157 3.13256 -0.00010 -0.00128 -0.00061 -0.00193 3.13063 D158 -0.02427 -0.00004 0.00094 -0.00398 -0.00308 -0.02735 D159 3.12783 0.00001 0.00148 -0.00225 -0.00080 3.12704 D160 3.12457 -0.00004 -0.00027 -0.00271 -0.00298 3.12160 D161 -0.00651 0.00001 0.00027 -0.00097 -0.00070 -0.00721 Item Value Threshold Converged? Maximum Force 0.010377 0.002500 NO RMS Force 0.001903 0.001667 NO Maximum Displacement 0.780525 0.010000 NO RMS Displacement 0.108613 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.324820 2.867918 0.133144 2 15 0 -1.612166 1.142038 -2.025827 3 8 0 -1.513860 2.146637 -0.730836 4 8 0 0.465463 1.598286 0.722685 5 8 0 -3.093234 0.521865 -1.845822 6 8 0 0.725657 3.401516 -0.985565 7 8 0 -0.581762 -0.022143 -1.582649 8 8 0 -2.438178 -2.050294 -1.037141 9 8 0 3.671251 -1.693546 3.399889 10 8 0 3.446297 0.908203 3.927985 11 8 0 -3.966949 -0.840420 2.117720 12 8 0 -4.622905 -3.487175 -0.173068 13 8 0 -6.688690 0.914227 0.171020 14 8 0 2.640614 -0.377625 0.655688 15 8 0 -4.902446 -0.499141 -1.140607 16 8 0 -0.876038 3.846161 1.087486 17 8 0 -1.433310 1.794448 -3.331005 18 8 0 -7.317616 -0.794903 1.493714 19 8 0 5.541464 0.748259 0.490531 20 8 0 7.074618 -1.213581 -3.362212 21 7 0 4.657238 -1.300165 -0.089499 22 7 0 6.275510 -0.276717 -1.428335 23 6 0 1.800585 1.783169 1.275608 24 6 0 -3.661870 -0.014203 -0.649951 25 6 0 3.681840 -1.268532 1.007982 26 6 0 2.309550 0.452124 1.774953 27 6 0 -2.828336 -1.141121 -0.020335 28 6 0 4.220186 -0.838139 2.404137 29 6 0 3.624877 0.571302 2.571265 30 6 0 -3.648725 -1.790270 1.114232 31 6 0 -4.977819 -2.329791 0.586810 32 6 0 -5.718635 -1.276180 -0.262046 33 6 0 -6.629260 -0.364666 0.603261 34 6 0 5.499251 -0.192576 -0.286377 35 6 0 6.320107 -1.301320 -2.411237 36 6 0 4.612345 -2.332895 -1.014724 37 6 0 5.387300 -2.386920 -2.116622 38 1 0 0.320862 4.049097 -1.596121 39 1 0 -0.878240 -0.906451 -1.891309 40 1 0 -2.960455 -2.865282 -0.958331 41 1 0 4.299768 -2.407887 3.576561 42 1 0 3.526480 1.869565 4.009627 43 1 0 -3.143575 -0.492744 2.495475 44 1 0 -5.423001 -3.978880 -0.411169 45 1 0 -6.140028 0.963818 -0.645703 46 1 0 6.889475 0.520398 -1.584641 47 1 0 1.738859 2.486761 2.114783 48 1 0 2.460441 2.179439 0.499092 49 1 0 -3.812565 0.796898 0.071727 50 1 0 3.303050 -2.292094 1.104836 51 1 0 1.548603 -0.032428 2.401801 52 1 0 -1.926961 -0.705234 0.430461 53 1 0 5.312694 -0.815207 2.431370 54 1 0 4.292257 1.272812 2.057302 55 1 0 -3.086897 -2.644149 1.522157 56 1 0 -5.622957 -2.582624 1.434544 57 1 0 -6.389719 -1.815462 -0.943278 58 1 0 3.894586 -3.117106 -0.777544 59 1 0 5.331480 -3.220510 -2.810813 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1445095 0.0441114 0.0438485 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5075.3743754743 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.18405850 A.U. after 13 cycles Convg = 0.9196D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.021237248 RMS 0.002852184 Step number 10 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.43D-01 RLast= 5.89D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00232 0.00279 0.00448 0.00675 0.00711 Eigenvalues --- 0.00781 0.01166 0.01263 0.01321 0.01323 Eigenvalues --- 0.01343 0.01344 0.01407 0.02051 0.02325 Eigenvalues --- 0.02455 0.02508 0.02589 0.02646 0.02667 Eigenvalues --- 0.02672 0.02735 0.02810 0.02856 0.03046 Eigenvalues --- 0.03214 0.03350 0.03687 0.03714 0.04146 Eigenvalues --- 0.04288 0.04510 0.04656 0.04994 0.05039 Eigenvalues --- 0.05073 0.05109 0.05187 0.05280 0.05334 Eigenvalues --- 0.05364 0.05397 0.05416 0.05466 0.05531 Eigenvalues --- 0.05597 0.05723 0.05774 0.05921 0.06009 Eigenvalues --- 0.06020 0.06332 0.06569 0.06728 0.06865 Eigenvalues --- 0.07055 0.07580 0.07850 0.08241 0.08611 Eigenvalues --- 0.09855 0.09942 0.10636 0.11539 0.11623 Eigenvalues --- 0.13158 0.13701 0.13814 0.14005 0.14729 Eigenvalues --- 0.15006 0.15422 0.15566 0.15655 0.15969 Eigenvalues --- 0.15999 0.15999 0.16001 0.16001 0.16008 Eigenvalues --- 0.16013 0.16015 0.16028 0.16093 0.16274 Eigenvalues --- 0.16493 0.16991 0.17576 0.17758 0.19095 Eigenvalues --- 0.19572 0.19893 0.20496 0.21489 0.21554 Eigenvalues --- 0.21891 0.21950 0.22060 0.22398 0.23131 Eigenvalues --- 0.23702 0.24519 0.24608 0.24821 0.25000 Eigenvalues --- 0.25016 0.25301 0.25338 0.25558 0.25969 Eigenvalues --- 0.26448 0.26952 0.27085 0.27282 0.27734 Eigenvalues --- 0.27949 0.29845 0.33610 0.33878 0.33937 Eigenvalues --- 0.34036 0.34281 0.34308 0.34398 0.34434 Eigenvalues --- 0.34442 0.34456 0.34578 0.36536 0.37385 Eigenvalues --- 0.37591 0.38096 0.38475 0.39451 0.41021 Eigenvalues --- 0.41249 0.41411 0.41497 0.41716 0.45653 Eigenvalues --- 0.48499 0.49008 0.50295 0.51186 0.51246 Eigenvalues --- 0.51289 0.51354 0.51393 0.51927 0.54173 Eigenvalues --- 0.55573 0.56721 0.59699 0.61042 0.63019 Eigenvalues --- 0.63343 0.69539 0.76989 0.77178 0.80349 Eigenvalues --- 0.91680 0.92901 0.93030 0.94414 0.94793 Eigenvalues --- 0.95212 0.96304 0.97472 0.98163 1.00584 Eigenvalues --- 1.030601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.55469 -0.14158 0.25209 0.33479 Cosine: 0.733 > 0.710 Length: 0.949 GDIIS step was calculated using 4 of the last 10 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.908 Iteration 1 RMS(Cart)= 0.17295016 RMS(Int)= 0.02438283 Iteration 2 RMS(Cart)= 0.02209245 RMS(Int)= 0.00504675 Iteration 3 RMS(Cart)= 0.00502135 RMS(Int)= 0.00019328 Iteration 4 RMS(Cart)= 0.00014083 RMS(Int)= 0.00013409 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00013409 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09392 -0.00831 -0.02283 0.02000 -0.00283 3.09108 R2 3.03774 -0.00665 -0.01900 0.01630 -0.00270 3.03504 R3 3.07029 -0.00674 -0.02564 0.02579 0.00015 3.07045 R4 2.78475 -0.00220 -0.00229 0.00216 -0.00012 2.78462 R5 3.10277 -0.00633 -0.02554 0.02670 0.00116 3.10393 R6 3.05328 -0.00900 -0.01980 0.01779 -0.00200 3.05128 R7 3.05497 -0.00838 -0.02161 0.01719 -0.00442 3.05054 R8 2.77804 -0.00176 -0.00131 0.00094 -0.00037 2.77767 R9 2.75308 -0.00355 -0.01749 0.01468 -0.00281 2.75026 R10 2.69961 -0.00640 -0.01118 0.00631 -0.00487 2.69474 R11 1.84768 -0.00457 -0.00879 0.00528 -0.00351 1.84418 R12 1.85653 -0.00252 -0.01109 0.01186 0.00076 1.85729 R13 2.68096 -0.00028 -0.00187 0.00678 0.00491 2.68586 R14 1.83526 0.00327 -0.00101 0.00800 0.00699 1.84225 R15 2.68884 -0.00267 -0.00584 0.01155 0.00571 2.69456 R16 1.82877 0.00011 0.00103 -0.00111 -0.00007 1.82870 R17 2.66316 0.00342 0.00139 0.00403 0.00542 2.66858 R18 1.82954 -0.00026 0.00105 -0.00089 0.00016 1.82970 R19 2.67946 -0.00006 0.00151 -0.00430 -0.00280 2.67667 R20 1.83364 0.00021 0.00061 -0.00072 -0.00010 1.83354 R21 2.70100 0.00152 -0.00707 0.01969 0.01262 2.71362 R22 1.83081 0.00050 0.00069 -0.00007 0.00061 1.83143 R23 2.55353 -0.00599 -0.01048 0.00383 -0.00664 2.54689 R24 1.86167 -0.00496 -0.00968 0.00424 -0.00544 1.85623 R25 2.67380 0.00258 0.00309 -0.00124 0.00204 2.67584 R26 2.70623 0.00280 -0.00085 -0.00522 -0.00571 2.70052 R27 2.68244 0.00143 -0.00149 0.00836 0.00700 2.68943 R28 2.70028 0.00085 0.00816 -0.00963 -0.00143 2.69884 R29 2.27698 -0.00028 0.00024 0.00077 0.00101 2.27799 R30 2.30712 -0.00314 -0.00081 0.00291 0.00210 2.30922 R31 2.29999 -0.00037 0.00188 -0.00034 0.00154 2.30153 R32 2.77530 0.00882 -0.00710 0.00824 0.00114 2.77644 R33 2.65538 0.00318 -0.00164 -0.00169 -0.00330 2.65208 R34 2.62161 -0.00214 -0.00367 0.00242 -0.00125 2.62036 R35 2.61420 -0.00365 -0.00371 -0.00014 -0.00383 2.61037 R36 2.68441 -0.00494 -0.01336 0.01042 -0.00294 2.68147 R37 1.92416 -0.00315 -0.00606 0.00226 -0.00380 1.92036 R38 2.85347 -0.00003 0.00145 0.00038 0.00183 2.85530 R39 2.07273 -0.00023 0.00061 -0.00072 -0.00011 2.07263 R40 2.06614 -0.00008 0.00052 -0.00008 0.00044 2.06657 R41 2.90375 -0.00104 -0.00372 0.01288 0.00916 2.91291 R42 2.07131 0.00038 0.00097 -0.00009 0.00088 2.07219 R43 2.94234 0.00472 0.00768 -0.01502 -0.00759 2.93474 R44 2.07056 0.00011 0.00187 -0.00220 -0.00033 2.07022 R45 2.91435 -0.00071 0.00155 0.00014 0.00177 2.91612 R46 2.07592 0.00012 0.00161 -0.00113 0.00048 2.07641 R47 2.91635 -0.00094 -0.00199 0.00068 -0.00132 2.91503 R48 2.07500 -0.00063 0.00315 -0.00918 -0.00602 2.06897 R49 2.90849 0.00123 0.00081 0.01035 0.01083 2.91932 R50 2.06564 -0.00020 -0.00021 -0.00509 -0.00530 2.06033 R51 2.07153 -0.00523 -0.00083 0.00207 0.00125 2.07278 R52 2.88810 0.00133 0.00271 0.00034 0.00293 2.89103 R53 2.07970 -0.00057 0.00110 -0.00387 -0.00277 2.07692 R54 2.91500 -0.00087 -0.00059 -0.00736 -0.00795 2.90705 R55 2.06904 -0.00003 0.00124 -0.00343 -0.00219 2.06685 R56 2.93294 -0.00264 -0.00952 0.00463 -0.00489 2.92806 R57 2.07462 -0.00049 -0.00088 0.00258 0.00171 2.07633 R58 2.76149 -0.00594 -0.00756 0.00084 -0.00675 2.75474 R59 2.54774 -0.00011 0.00020 0.00132 0.00150 2.54923 R60 2.05834 -0.00313 -0.00735 0.00316 -0.00420 2.05415 R61 2.05267 -0.00314 -0.00728 0.00293 -0.00435 2.04832 A1 1.77483 0.00085 0.00854 -0.00511 0.00349 1.77832 A2 1.82440 0.00062 0.00305 -0.00116 0.00201 1.82641 A3 1.94179 -0.00060 -0.00536 0.00840 0.00303 1.94482 A4 1.76609 0.00134 0.00793 -0.00741 0.00059 1.76668 A5 2.06087 -0.00047 -0.00641 0.00453 -0.00192 2.05895 A6 2.05980 -0.00127 -0.00468 -0.00114 -0.00583 2.05397 A7 1.77406 -0.00044 0.00435 -0.00686 -0.00250 1.77156 A8 1.75812 0.00345 0.00570 0.00553 0.01125 1.76937 A9 2.00581 -0.00040 0.00058 -0.00611 -0.00557 2.00024 A10 1.85179 -0.00356 0.00164 0.00052 0.00225 1.85403 A11 1.96144 0.00113 -0.00334 0.00290 -0.00041 1.96102 A12 2.07765 -0.00025 -0.00674 0.00292 -0.00379 2.07387 A13 2.38800 -0.00394 0.00654 -0.03355 -0.02701 2.36099 A14 2.08231 -0.00023 0.01713 -0.02125 -0.00412 2.07819 A15 2.21700 -0.00718 0.00312 0.00475 0.00787 2.22488 A16 1.96038 -0.00006 0.01330 -0.01156 0.00173 1.96212 A17 1.94952 -0.00096 0.00342 -0.00083 0.00260 1.95211 A18 1.90893 -0.00187 -0.00519 -0.00882 -0.01400 1.89493 A19 1.89754 -0.00152 -0.00675 -0.00462 -0.01137 1.88617 A20 1.88396 -0.00022 -0.00088 -0.00065 -0.00154 1.88242 A21 1.90192 0.00017 0.00228 -0.00889 -0.00662 1.89531 A22 1.91406 -0.00017 -0.01050 0.01811 0.00762 1.92168 A23 1.86329 0.00110 0.00682 -0.00569 0.00113 1.86442 A24 1.91808 0.00252 -0.00945 0.00133 -0.00783 1.91025 A25 2.06287 -0.00032 -0.01512 0.03102 0.01627 2.07913 A26 2.07796 0.02124 0.00233 0.01268 0.01500 2.09296 A27 2.08625 -0.01495 0.00141 -0.01367 -0.01227 2.07397 A28 2.10914 -0.00628 -0.00257 -0.00140 -0.00387 2.10527 A29 2.25579 0.00062 -0.00518 0.00280 -0.00231 2.25347 A30 2.00144 0.00018 0.00315 -0.00159 0.00154 2.00298 A31 2.02585 -0.00081 0.00195 -0.00109 0.00083 2.02668 A32 1.89921 0.00064 0.00514 -0.00108 0.00407 1.90328 A33 1.89674 -0.00023 0.00110 0.00077 0.00190 1.89864 A34 1.90660 0.00009 0.00385 -0.00498 -0.00117 1.90544 A35 1.90860 0.00002 0.00108 -0.00460 -0.00348 1.90512 A36 1.92935 -0.00068 -0.00679 0.00674 -0.00003 1.92932 A37 1.92287 0.00018 -0.00424 0.00301 -0.00120 1.92167 A38 1.75862 0.00245 0.01447 -0.01123 0.00320 1.76181 A39 1.98480 -0.00478 0.00461 -0.01035 -0.00573 1.97907 A40 1.90520 0.00130 -0.00229 -0.00009 -0.00235 1.90284 A41 1.94461 0.00125 -0.00214 0.00681 0.00496 1.94957 A42 1.93931 -0.00063 -0.00370 -0.00280 -0.00645 1.93286 A43 1.92570 0.00051 -0.00947 0.01510 0.00563 1.93133 A44 1.89257 0.00119 0.00791 -0.01008 -0.00204 1.89053 A45 1.87932 -0.00481 0.00186 0.01117 0.01311 1.89243 A46 1.93458 0.00016 -0.00958 0.00142 -0.00804 1.92653 A47 2.03353 0.01271 0.01151 0.00436 0.01598 2.04951 A48 1.84995 -0.00796 -0.00325 -0.00125 -0.00470 1.84525 A49 1.87391 -0.00148 -0.01046 -0.00577 -0.01608 1.85783 A50 1.90731 0.00079 0.00047 0.00245 0.00293 1.91024 A51 1.82468 0.00129 -0.00333 0.01129 0.00810 1.83279 A52 1.92895 -0.00130 0.00434 -0.00321 0.00107 1.93002 A53 1.97155 -0.00008 0.00479 -0.01413 -0.00933 1.96222 A54 1.92201 0.00021 -0.00194 0.00182 -0.00012 1.92189 A55 1.90735 -0.00091 -0.00419 0.00210 -0.00224 1.90511 A56 1.90233 0.00232 -0.00874 0.03845 0.02970 1.93204 A57 1.98618 0.00025 0.00077 -0.00602 -0.00546 1.98072 A58 1.89958 -0.00206 0.01593 -0.05270 -0.03674 1.86284 A59 1.89796 -0.00158 -0.01313 0.02550 0.01242 1.91038 A60 1.89905 -0.00007 0.00156 -0.00276 -0.00107 1.89797 A61 1.87710 0.00110 0.00321 -0.00318 -0.00013 1.87697 A62 1.90493 -0.00114 0.00590 0.00048 0.00664 1.91156 A63 1.90215 -0.00327 0.00157 0.01068 0.01243 1.91458 A64 1.96142 0.00021 -0.00885 0.00359 -0.00541 1.95601 A65 1.78930 0.00376 -0.00120 0.00627 0.00424 1.79354 A66 1.95380 -0.00034 0.00470 -0.00782 -0.00288 1.95092 A67 1.94407 0.00093 -0.00143 -0.01251 -0.01359 1.93048 A68 1.99050 -0.00069 0.00568 -0.02471 -0.01898 1.97151 A69 1.95246 0.00168 -0.00197 0.00842 0.00687 1.95934 A70 1.95577 -0.00016 0.00018 -0.01451 -0.01450 1.94127 A71 1.77527 -0.00125 0.00223 0.01114 0.01279 1.78806 A72 1.90351 0.00092 -0.00178 0.00840 0.00656 1.91007 A73 1.87511 -0.00056 -0.00491 0.01603 0.01111 1.88622 A74 1.93673 0.00005 -0.00764 0.00488 -0.00272 1.93401 A75 1.86037 -0.00147 -0.00285 0.00259 -0.00042 1.85995 A76 1.95197 0.00062 -0.00301 0.01110 0.00806 1.96002 A77 1.93594 0.00117 0.00692 -0.01783 -0.01093 1.92500 A78 1.90443 -0.00123 0.00325 -0.00486 -0.00149 1.90294 A79 1.87337 0.00093 0.00352 0.00388 0.00754 1.88091 A80 1.82697 0.00041 0.01148 -0.01620 -0.00474 1.82224 A81 1.96036 0.00009 0.00440 -0.01617 -0.01162 1.94874 A82 1.95083 -0.00024 -0.00233 -0.00123 -0.00363 1.94720 A83 1.94597 0.00011 -0.00082 0.00172 0.00090 1.94688 A84 1.90365 0.00027 -0.00884 0.02216 0.01337 1.91701 A85 1.87635 -0.00060 -0.00434 0.01035 0.00596 1.88231 A86 2.02134 -0.00117 -0.00717 -0.00602 -0.01302 2.00832 A87 1.93751 0.00123 0.00433 0.00435 0.00851 1.94603 A88 1.80776 0.00038 0.00263 -0.00112 0.00142 1.80919 A89 1.95640 -0.00009 0.00624 -0.00641 -0.00018 1.95622 A90 1.87498 0.00077 0.00287 -0.00412 -0.00132 1.87367 A91 1.85022 -0.00113 -0.00979 0.01567 0.00590 1.85612 A92 2.15221 -0.00045 -0.00428 -0.00516 -0.01003 2.14218 A93 1.98592 0.00106 0.00386 -0.00694 -0.00368 1.98224 A94 2.13827 -0.00028 0.00135 0.00281 0.00352 2.14179 A95 2.14003 0.00897 0.00705 -0.00163 0.00521 2.14523 A96 2.15648 -0.01142 -0.01136 0.00224 -0.00933 2.14715 A97 1.98664 0.00244 0.00422 -0.00030 0.00385 1.99049 A98 2.10377 -0.00017 0.00039 -0.00141 -0.00103 2.10274 A99 2.22282 -0.00014 -0.00700 0.00563 -0.00137 2.22145 A100 1.95659 0.00030 0.00661 -0.00422 0.00238 1.95897 A101 2.16074 0.00321 -0.00185 0.00344 0.00159 2.16233 A102 1.99551 -0.00162 0.00156 0.00247 0.00403 1.99954 A103 2.12691 -0.00160 0.00029 -0.00593 -0.00563 2.12128 A104 2.09662 -0.00030 -0.00145 -0.00023 -0.00170 2.09491 A105 2.06470 0.00013 0.00046 0.00289 0.00336 2.06806 A106 2.12180 0.00017 0.00099 -0.00267 -0.00167 2.12013 D1 -1.08592 -0.00198 0.04375 -0.09522 -0.05142 -1.13734 D2 0.74618 -0.00010 0.05610 -0.10514 -0.04908 0.69710 D3 2.98766 -0.00164 0.04900 -0.10201 -0.05302 2.93464 D4 2.86979 0.00165 -0.03049 0.06955 0.03896 2.90874 D5 0.99209 0.00039 -0.03863 0.07424 0.03571 1.02780 D6 -1.28400 0.00126 -0.03462 0.07897 0.04435 -1.23965 D7 1.06520 -0.00033 -0.03312 0.05620 0.02312 1.08831 D8 2.90383 0.00118 -0.02036 0.04802 0.02760 2.93143 D9 -1.10259 0.00082 -0.02543 0.04684 0.02143 -1.08117 D10 2.78848 -0.00089 -0.02422 0.05175 0.02748 2.81596 D11 0.88430 0.00202 -0.02894 0.05150 0.02260 0.90689 D12 -1.37180 -0.00001 -0.02506 0.04745 0.02241 -1.34939 D13 -0.82887 -0.00098 0.03240 -0.07050 -0.03808 -0.86695 D14 1.00225 0.00156 0.04064 -0.06680 -0.02616 0.97609 D15 -2.98228 -0.00080 0.03072 -0.06036 -0.02965 -3.01193 D16 2.53064 -0.00261 0.07502 -0.15317 -0.07818 2.45246 D17 0.68795 -0.00236 0.06780 -0.14788 -0.08012 0.60783 D18 -1.54342 -0.00043 0.07605 -0.15472 -0.07861 -1.62203 D19 3.12769 0.00013 0.01883 -0.03813 -0.01929 3.10840 D20 1.05081 -0.00012 0.01385 -0.03242 -0.01856 1.03225 D21 -1.04765 -0.00025 0.01604 -0.03357 -0.01755 -1.06520 D22 -3.05376 0.00249 -0.01673 0.01467 -0.00206 -3.05582 D23 -0.97142 0.00325 -0.00797 0.01109 0.00309 -0.96832 D24 1.18714 0.00150 -0.01876 0.02333 0.00458 1.19172 D25 -1.85369 0.00265 -0.33116 0.75881 0.42745 -1.42624 D26 0.26780 0.00248 -0.35346 0.81552 0.46203 0.72982 D27 2.36067 0.00259 -0.33709 0.77043 0.43356 2.79423 D28 1.65916 -0.00087 -0.06208 0.09697 0.03530 1.69446 D29 -2.68272 0.00130 -0.05944 0.10997 0.05015 -2.63257 D30 -0.51907 0.00026 -0.06619 0.10417 0.03796 -0.48111 D31 -1.64612 -0.00090 0.11213 -0.17407 -0.06229 -1.70841 D32 2.63428 0.00002 0.10693 -0.17794 -0.07079 2.56349 D33 0.52715 -0.00034 0.11451 -0.19432 -0.07967 0.44748 D34 -1.05971 0.00046 0.01819 -0.03733 -0.01915 -1.07886 D35 3.11379 -0.00007 0.01593 -0.02008 -0.00409 3.10970 D36 1.07133 -0.00064 0.01498 -0.03228 -0.01735 1.05398 D37 2.96579 0.00046 0.00856 0.03309 0.04173 3.00752 D38 -1.20324 0.00091 0.01772 0.01589 0.03354 -1.16970 D39 0.90758 0.00002 0.01355 0.01690 0.03046 0.93805 D40 -2.98536 -0.00287 -0.05407 0.07811 0.02380 -2.96155 D41 0.03398 0.00000 -0.04142 -0.00500 -0.04618 -0.01221 D42 -2.37487 -0.01196 -0.07646 -0.01777 -0.09429 -2.46916 D43 -0.16044 0.00139 -0.05513 -0.01159 -0.06691 -0.22735 D44 1.88448 -0.00315 -0.07169 -0.01114 -0.08305 1.80143 D45 2.62797 -0.00039 0.04505 -0.03425 0.01072 2.63869 D46 0.51295 -0.00143 0.04105 -0.02525 0.01560 0.52855 D47 -1.53744 -0.00045 0.04574 -0.03244 0.01317 -1.52427 D48 3.00583 -0.00256 0.05751 -0.10407 -0.04658 2.95925 D49 0.89471 0.00105 0.04463 -0.08868 -0.04399 0.85072 D50 -1.26039 -0.00006 0.06097 -0.11111 -0.05016 -1.31055 D51 -0.74667 -0.00035 -0.02938 0.02881 -0.00063 -0.74730 D52 1.51002 -0.00036 -0.02284 0.01839 -0.00454 1.50548 D53 -2.79446 -0.00094 -0.03092 0.03776 0.00676 -2.78770 D54 1.27235 0.00163 -0.02694 0.04109 0.01379 1.28614 D55 -0.84998 -0.00185 -0.04502 0.03130 -0.01344 -0.86342 D56 -2.93286 -0.00187 -0.03604 0.03691 0.00085 -2.93201 D57 -1.72034 0.00214 -0.03634 0.05921 0.02257 -1.69776 D58 2.44052 -0.00134 -0.05443 0.04942 -0.00466 2.43586 D59 0.35764 -0.00136 -0.04544 0.05503 0.00963 0.36727 D60 0.12042 0.00146 -0.01401 -0.00889 -0.02306 0.09736 D61 -3.03005 0.00093 -0.01705 0.02893 0.01197 -3.01808 D62 3.11109 0.00022 -0.00420 -0.02831 -0.03270 3.07840 D63 -0.03938 -0.00031 -0.00724 0.00951 0.00233 -0.03704 D64 3.03846 0.00169 0.01187 -0.01671 -0.00483 3.03363 D65 -0.10999 0.00143 0.01342 -0.01956 -0.00612 -0.11610 D66 0.04849 -0.00016 0.00186 0.00054 0.00237 0.05087 D67 -3.09995 -0.00043 0.00342 -0.00231 0.00109 -3.09886 D68 -3.13576 0.00021 0.00642 0.02085 0.02708 -3.10869 D69 0.01480 0.00062 0.00924 -0.01735 -0.00808 0.00672 D70 -0.01102 -0.00001 0.00200 0.03023 0.03205 0.02102 D71 3.13954 0.00041 0.00482 -0.00797 -0.00311 3.13643 D72 -3.13837 -0.00026 -0.00536 0.00852 0.00313 -3.13524 D73 0.00391 -0.00022 -0.00503 0.01333 0.00822 0.01213 D74 0.02028 -0.00005 -0.00090 -0.00097 -0.00191 0.01837 D75 -3.12063 -0.00001 -0.00057 0.00384 0.00319 -3.11744 D76 1.26990 -0.00096 0.01782 -0.01370 0.00406 1.27396 D77 -2.99000 0.00110 0.01686 -0.00656 0.01039 -2.97961 D78 -0.85208 0.00002 0.01336 -0.01246 0.00092 -0.85117 D79 -2.94384 -0.00086 0.02287 -0.01607 0.00672 -2.93712 D80 -0.92056 0.00120 0.02191 -0.00893 0.01305 -0.90751 D81 1.21736 0.00012 0.01841 -0.01483 0.00358 1.22094 D82 -0.82389 -0.00105 0.01405 -0.01101 0.00295 -0.82095 D83 1.19939 0.00100 0.01309 -0.00387 0.00928 1.20867 D84 -2.94588 -0.00008 0.00959 -0.00976 -0.00020 -2.94607 D85 -0.80516 0.00000 -0.05782 0.12216 0.06439 -0.74077 D86 -2.97943 -0.00079 -0.04534 0.08804 0.04260 -2.93684 D87 1.26400 -0.00118 -0.04281 0.07924 0.03642 1.30041 D88 1.16783 0.00095 -0.03809 0.10613 0.06805 1.23588 D89 -1.00644 0.00016 -0.02561 0.07202 0.04626 -0.96018 D90 -3.04620 -0.00024 -0.02309 0.06321 0.04008 -3.00612 D91 -2.95253 0.00139 -0.05097 0.11827 0.06736 -2.88517 D92 1.15638 0.00060 -0.03849 0.08415 0.04557 1.20195 D93 -0.88338 0.00020 -0.03596 0.07534 0.03939 -0.84399 D94 1.76001 -0.00252 0.04985 0.05968 0.10949 1.86950 D95 -0.25509 -0.00018 0.04617 0.04428 0.09041 -0.16469 D96 -2.34050 -0.00332 0.04612 0.05915 0.10534 -2.23515 D97 -2.39388 0.00399 0.07055 0.05824 0.12879 -2.26509 D98 1.87420 0.00633 0.06687 0.04284 0.10971 1.98391 D99 -0.21120 0.00319 0.06682 0.05771 0.12464 -0.08656 D100 -0.32396 0.00068 0.06560 0.05511 0.12074 -0.20323 D101 -2.33907 0.00302 0.06193 0.03971 0.10166 -2.23742 D102 1.85871 -0.00012 0.06188 0.05457 0.11659 1.97530 D103 -2.75253 0.00169 -0.01426 0.04757 0.03346 -2.71907 D104 -0.64762 0.00256 -0.01227 0.05239 0.04019 -0.60743 D105 1.32971 0.00169 -0.01738 0.07871 0.06138 1.39109 D106 1.45872 -0.00002 -0.01527 0.04501 0.02984 1.48855 D107 -2.71956 0.00085 -0.01327 0.04983 0.03657 -2.68300 D108 -0.74224 -0.00002 -0.01839 0.07615 0.05776 -0.68448 D109 -0.68737 0.00043 -0.01299 0.05091 0.03798 -0.64939 D110 1.41754 0.00130 -0.01099 0.05573 0.04471 1.46225 D111 -2.88832 0.00043 -0.01611 0.08205 0.06590 -2.82242 D112 3.10673 -0.00129 0.02218 -0.06181 -0.03963 3.06710 D113 -1.11199 -0.00234 0.01807 -0.06688 -0.04877 -1.16076 D114 0.94824 -0.00126 0.02881 -0.07576 -0.04695 0.90129 D115 -1.05254 0.00071 0.00243 0.00202 0.00431 -1.04823 D116 1.01193 -0.00034 -0.00168 -0.00305 -0.00484 1.00709 D117 3.07216 0.00074 0.00906 -0.01193 -0.00302 3.06914 D118 1.00120 0.00038 -0.00097 0.01065 0.00967 1.01087 D119 3.06567 -0.00067 -0.00508 0.00558 0.00053 3.06620 D120 -1.15729 0.00041 0.00566 -0.00330 0.00235 -1.15494 D121 0.64728 -0.00067 -0.02061 -0.08396 -0.10454 0.54274 D122 -1.48407 0.00008 -0.02773 -0.06555 -0.09320 -1.57726 D123 2.80066 -0.00018 -0.02493 -0.08574 -0.11062 2.69004 D124 2.66440 -0.00147 -0.01381 -0.07596 -0.08962 2.57477 D125 0.53305 -0.00072 -0.02093 -0.05755 -0.07828 0.45477 D126 -1.46541 -0.00098 -0.01813 -0.07774 -0.09570 -1.56111 D127 -1.52660 0.00076 -0.00943 -0.08755 -0.09707 -1.62367 D128 2.62524 0.00151 -0.01655 -0.06914 -0.08573 2.53951 D129 0.62678 0.00124 -0.01375 -0.08933 -0.10315 0.52363 D130 -2.90879 -0.00078 0.01152 -0.07662 -0.06516 -2.97395 D131 1.25077 -0.00120 -0.00075 -0.04793 -0.04874 1.20203 D132 -0.81867 -0.00070 0.01051 -0.07587 -0.06536 -0.88403 D133 1.26420 -0.00060 0.01865 -0.07390 -0.05540 1.20880 D134 -0.85943 -0.00102 0.00638 -0.04521 -0.03897 -0.89840 D135 -2.92887 -0.00052 0.01764 -0.07315 -0.05559 -2.98446 D136 -0.81480 -0.00034 0.00831 -0.06021 -0.05192 -0.86672 D137 -2.93843 -0.00077 -0.00396 -0.03152 -0.03549 -2.97392 D138 1.27532 -0.00027 0.00730 -0.05946 -0.05211 1.22320 D139 -1.33599 -0.00032 -0.01315 0.06749 0.05428 -1.28171 D140 2.69971 -0.00094 -0.01869 0.07278 0.05404 2.75374 D141 0.67397 0.00001 -0.01204 0.05982 0.04778 0.72176 D142 0.70837 0.00034 0.00386 0.03762 0.04142 0.74980 D143 -1.53911 -0.00029 -0.00167 0.04291 0.04118 -1.49794 D144 2.71833 0.00066 0.00497 0.02995 0.03493 2.75326 D145 2.79407 0.00035 -0.01001 0.07228 0.06221 2.85628 D146 0.54658 -0.00027 -0.01554 0.07757 0.06197 0.60855 D147 -1.47915 0.00068 -0.00890 0.06461 0.05572 -1.42344 D148 0.23459 -0.00111 0.02281 0.04502 0.06788 0.30247 D149 -3.02816 0.00172 0.03483 -0.03796 -0.00316 -3.03132 D150 2.52534 -0.00172 0.02215 0.03494 0.05715 2.58249 D151 -0.73741 0.00111 0.03417 -0.04803 -0.01389 -0.75130 D152 -1.71719 -0.00153 0.02298 0.03603 0.05903 -1.65816 D153 1.30325 0.00130 0.03499 -0.04695 -0.01201 1.29124 D154 -3.13944 -0.00030 -0.00090 0.00391 0.00296 -3.13648 D155 -0.01022 0.00009 -0.00074 0.00301 0.00225 -0.00797 D156 0.00141 -0.00034 -0.00124 -0.00131 -0.00256 -0.00115 D157 3.13063 0.00005 -0.00108 -0.00220 -0.00327 3.12736 D158 -0.02735 0.00038 0.00254 -0.00481 -0.00224 -0.02958 D159 3.12704 -0.00002 0.00238 -0.00393 -0.00154 3.12549 D160 3.12160 0.00066 0.00088 -0.00179 -0.00090 3.12069 D161 -0.00721 0.00026 0.00072 -0.00091 -0.00021 -0.00742 Item Value Threshold Converged? Maximum Force 0.021237 0.002500 NO RMS Force 0.002852 0.001667 NO Maximum Displacement 0.883053 0.010000 NO RMS Displacement 0.180482 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.318882 2.852935 -0.761677 2 15 0 -1.667468 0.588774 -2.260420 3 8 0 -1.547532 1.921071 -1.307263 4 8 0 0.483488 1.826198 0.177201 5 8 0 -3.137395 0.045669 -1.871186 6 8 0 0.692566 2.981164 -2.026800 7 8 0 -0.615372 -0.407583 -1.548898 8 8 0 -2.347800 -2.220713 -0.469662 9 8 0 3.913811 -0.391615 3.769357 10 8 0 3.442103 2.201553 3.431462 11 8 0 -3.919597 -0.377266 2.332033 12 8 0 -4.509288 -3.446216 0.604703 13 8 0 -6.737552 0.858451 0.176257 14 8 0 2.675338 -0.060982 0.741724 15 8 0 -4.925758 -0.752240 -0.873869 16 8 0 -0.817297 4.099669 -0.154542 17 8 0 -1.531783 0.852055 -3.700148 18 8 0 -7.229887 -0.524307 1.871069 19 8 0 5.613217 0.783809 0.011748 20 8 0 6.833140 -2.605279 -2.815520 21 7 0 4.631128 -1.279040 0.338387 22 7 0 6.195657 -0.950092 -1.365041 23 6 0 1.820492 2.179555 0.630720 24 6 0 -3.664341 -0.170682 -0.563906 25 6 0 3.715688 -0.783182 1.375077 26 6 0 2.341937 1.083239 1.530264 27 6 0 -2.798764 -1.111985 0.296783 28 6 0 4.318890 0.106329 2.496115 29 6 0 3.655332 1.477323 2.238068 30 6 0 -3.582620 -1.517340 1.561999 31 6 0 -4.902039 -2.188841 1.176375 32 6 0 -5.699425 -1.334702 0.175814 33 6 0 -6.580851 -0.276563 0.885925 34 6 0 5.501569 -0.389654 -0.310393 35 6 0 6.139138 -2.274636 -1.870874 36 6 0 4.486646 -2.581945 -0.113632 37 6 0 5.187731 -3.103773 -1.141233 38 1 0 0.279278 3.427286 -2.790044 39 1 0 -0.945240 -1.333159 -1.527428 40 1 0 -3.060954 -2.884460 -0.504868 41 1 0 4.626334 -0.948013 4.114588 42 1 0 3.541480 3.143169 3.229071 43 1 0 -3.099994 0.056386 2.617713 44 1 0 -5.290435 -3.995556 0.439525 45 1 0 -6.225448 0.747265 -0.654556 46 1 0 6.825853 -0.314119 -1.845748 47 1 0 1.764591 3.115664 1.199505 48 1 0 2.472717 2.305897 -0.237937 49 1 0 -3.794858 0.797727 -0.066331 50 1 0 3.315102 -1.675308 1.868837 51 1 0 1.588204 0.824675 2.286812 52 1 0 -1.905229 -0.569230 0.621918 53 1 0 5.403239 0.182951 2.412264 54 1 0 4.291355 2.037526 1.541817 55 1 0 -2.989804 -2.245819 2.132808 56 1 0 -5.521751 -2.328095 2.066774 57 1 0 -6.389012 -2.007322 -0.352666 58 1 0 3.757131 -3.172295 0.434895 59 1 0 5.053689 -4.133251 -1.452846 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1385111 0.0445860 0.0437500 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5063.8543229638 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.18895023 A.U. after 16 cycles Convg = 0.3208D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009681132 RMS 0.001660902 Step number 11 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.71D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00232 0.00326 0.00472 0.00681 0.00717 Eigenvalues --- 0.00812 0.01144 0.01261 0.01321 0.01325 Eigenvalues --- 0.01341 0.01343 0.01408 0.02055 0.02453 Eigenvalues --- 0.02507 0.02517 0.02595 0.02656 0.02667 Eigenvalues --- 0.02733 0.02801 0.02855 0.02909 0.03051 Eigenvalues --- 0.03196 0.03326 0.03677 0.03720 0.04094 Eigenvalues --- 0.04328 0.04412 0.04683 0.04960 0.05050 Eigenvalues --- 0.05070 0.05126 0.05221 0.05280 0.05324 Eigenvalues --- 0.05335 0.05367 0.05414 0.05465 0.05559 Eigenvalues --- 0.05609 0.05764 0.05788 0.05901 0.06012 Eigenvalues --- 0.06042 0.06241 0.06534 0.06609 0.06927 Eigenvalues --- 0.07043 0.07551 0.07753 0.08212 0.08639 Eigenvalues --- 0.09929 0.10070 0.10588 0.11626 0.11649 Eigenvalues --- 0.13253 0.13777 0.13833 0.13987 0.14694 Eigenvalues --- 0.15045 0.15306 0.15601 0.15713 0.15981 Eigenvalues --- 0.15999 0.16000 0.16001 0.16006 0.16010 Eigenvalues --- 0.16013 0.16018 0.16086 0.16132 0.16237 Eigenvalues --- 0.16403 0.17193 0.17531 0.18096 0.19172 Eigenvalues --- 0.19620 0.19987 0.20506 0.21504 0.21559 Eigenvalues --- 0.21933 0.21966 0.22061 0.22408 0.23061 Eigenvalues --- 0.23719 0.24505 0.24586 0.24798 0.24993 Eigenvalues --- 0.25008 0.25269 0.25488 0.25553 0.25979 Eigenvalues --- 0.26631 0.26926 0.27122 0.27452 0.27835 Eigenvalues --- 0.27972 0.30867 0.33607 0.33917 0.33948 Eigenvalues --- 0.34037 0.34280 0.34307 0.34411 0.34436 Eigenvalues --- 0.34444 0.34459 0.34600 0.36611 0.37359 Eigenvalues --- 0.37477 0.38155 0.38368 0.39024 0.41031 Eigenvalues --- 0.41342 0.41470 0.41574 0.41821 0.46879 Eigenvalues --- 0.48499 0.48789 0.50261 0.51196 0.51245 Eigenvalues --- 0.51309 0.51354 0.51392 0.51825 0.53452 Eigenvalues --- 0.55221 0.56737 0.57544 0.61029 0.61726 Eigenvalues --- 0.63090 0.67630 0.76996 0.77154 0.80398 Eigenvalues --- 0.91668 0.92783 0.93037 0.94253 0.94789 Eigenvalues --- 0.95347 0.96155 0.97548 0.98160 1.00579 Eigenvalues --- 1.028691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.795 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.04857 -0.04857 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.12314947 RMS(Int)= 0.00835226 Iteration 2 RMS(Cart)= 0.01090374 RMS(Int)= 0.00071070 Iteration 3 RMS(Cart)= 0.00031420 RMS(Int)= 0.00063927 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00063927 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09108 -0.00742 -0.00014 -0.01293 -0.01306 3.07802 R2 3.03504 -0.00565 -0.00013 -0.01108 -0.01121 3.02383 R3 3.07045 -0.00698 0.00001 -0.01125 -0.01125 3.05920 R4 2.78462 -0.00178 -0.00001 -0.00119 -0.00119 2.78343 R5 3.10393 -0.00524 0.00006 -0.00851 -0.00846 3.09548 R6 3.05128 -0.00658 -0.00010 -0.00968 -0.00978 3.04150 R7 3.05054 -0.00968 -0.00021 -0.01745 -0.01767 3.03288 R8 2.77767 -0.00133 -0.00002 -0.00082 -0.00084 2.77683 R9 2.75026 -0.00323 -0.00014 -0.01019 -0.01032 2.73994 R10 2.69474 -0.00570 -0.00024 -0.01367 -0.01391 2.68083 R11 1.84418 -0.00287 -0.00017 -0.00627 -0.00644 1.83774 R12 1.85729 0.00009 0.00004 0.00004 0.00008 1.85737 R13 2.68586 -0.00251 0.00024 -0.00099 -0.00075 2.68511 R14 1.84225 0.00189 0.00034 0.00777 0.00811 1.85037 R15 2.69456 -0.00475 0.00028 -0.00754 -0.00727 2.68729 R16 1.82870 0.00009 -0.00000 0.00008 0.00008 1.82877 R17 2.66858 0.00162 0.00026 0.00781 0.00807 2.67665 R18 1.82970 -0.00046 0.00001 -0.00075 -0.00075 1.82895 R19 2.67667 0.00161 -0.00014 0.00127 0.00114 2.67780 R20 1.83354 0.00027 -0.00001 0.00049 0.00049 1.83402 R21 2.71362 -0.00115 0.00061 0.00399 0.00460 2.71822 R22 1.83143 0.00064 0.00003 0.00160 0.00163 1.83305 R23 2.54689 -0.00177 -0.00032 -0.00742 -0.00774 2.53914 R24 1.85623 -0.00259 -0.00026 -0.00775 -0.00801 1.84822 R25 2.67584 0.00064 0.00010 0.00508 0.00518 2.68102 R26 2.70052 0.00165 -0.00028 -0.00061 -0.00088 2.69964 R27 2.68943 0.00015 0.00034 0.00353 0.00386 2.69329 R28 2.69884 0.00099 -0.00007 0.00099 0.00091 2.69975 R29 2.27799 -0.00063 0.00005 0.00042 0.00046 2.27845 R30 2.30922 -0.00078 0.00010 0.00187 0.00197 2.31119 R31 2.30153 -0.00062 0.00007 0.00180 0.00187 2.30340 R32 2.77644 -0.00086 0.00006 -0.00633 -0.00628 2.77016 R33 2.65208 -0.00055 -0.00016 -0.00425 -0.00440 2.64769 R34 2.62036 -0.00232 -0.00006 -0.00478 -0.00485 2.61551 R35 2.61037 -0.00178 -0.00019 -0.00461 -0.00477 2.60560 R36 2.68147 -0.00305 -0.00014 -0.00772 -0.00785 2.67361 R37 1.92036 -0.00159 -0.00018 -0.00474 -0.00493 1.91544 R38 2.85530 -0.00022 0.00009 0.00012 0.00021 2.85551 R39 2.07263 -0.00017 -0.00001 -0.00012 -0.00013 2.07250 R40 2.06657 -0.00011 0.00002 0.00037 0.00039 2.06697 R41 2.91291 -0.00159 0.00044 0.00559 0.00617 2.91908 R42 2.07219 -0.00011 0.00004 0.00079 0.00083 2.07302 R43 2.93474 0.00277 -0.00037 0.00335 0.00298 2.93772 R44 2.07022 0.00049 -0.00002 0.00160 0.00158 2.07181 R45 2.91612 0.00004 0.00009 0.00032 0.00041 2.91653 R46 2.07641 0.00014 0.00002 0.00124 0.00126 2.07767 R47 2.91503 0.00002 -0.00006 -0.00164 -0.00171 2.91332 R48 2.06897 0.00021 -0.00029 -0.00270 -0.00299 2.06598 R49 2.91932 -0.00074 0.00053 0.00229 0.00281 2.92213 R50 2.06033 0.00114 -0.00026 -0.00082 -0.00108 2.05926 R51 2.07278 -0.00214 0.00006 -0.00324 -0.00318 2.06960 R52 2.89103 0.00184 0.00014 0.01354 0.01370 2.90472 R53 2.07692 -0.00036 -0.00013 -0.00242 -0.00256 2.07437 R54 2.90705 -0.00023 -0.00039 -0.00993 -0.01045 2.89660 R55 2.06685 0.00052 -0.00011 0.00027 0.00016 2.06701 R56 2.92806 -0.00216 -0.00024 -0.00842 -0.00866 2.91940 R57 2.07633 -0.00107 0.00008 -0.00148 -0.00140 2.07493 R58 2.75474 -0.00175 -0.00033 -0.00703 -0.00738 2.74736 R59 2.54923 -0.00022 0.00007 0.00153 0.00158 2.55081 R60 2.05415 -0.00173 -0.00020 -0.00566 -0.00586 2.04828 R61 2.04832 -0.00159 -0.00021 -0.00558 -0.00579 2.04253 A1 1.77832 -0.00014 0.00017 0.00081 0.00097 1.77930 A2 1.82641 0.00037 0.00010 0.00318 0.00327 1.82968 A3 1.94482 -0.00044 0.00015 -0.00014 0.00001 1.94483 A4 1.76668 0.00097 0.00003 0.00408 0.00410 1.77078 A5 2.05895 -0.00017 -0.00009 -0.00248 -0.00258 2.05638 A6 2.05397 -0.00044 -0.00028 -0.00412 -0.00440 2.04957 A7 1.77156 -0.00029 -0.00012 -0.00461 -0.00472 1.76684 A8 1.76937 0.00267 0.00055 0.01519 0.01572 1.78509 A9 2.00024 -0.00014 -0.00027 -0.00308 -0.00339 1.99685 A10 1.85403 -0.00340 0.00011 -0.00539 -0.00527 1.84877 A11 1.96102 0.00070 -0.00002 -0.00232 -0.00236 1.95866 A12 2.07387 0.00031 -0.00018 0.00047 0.00025 2.07412 A13 2.36099 -0.00369 -0.00131 -0.03019 -0.03150 2.32949 A14 2.07819 -0.00008 -0.00020 0.00194 0.00174 2.07993 A15 2.22488 -0.00547 0.00038 -0.00174 -0.00135 2.22352 A16 1.96212 -0.00017 0.00008 0.00510 0.00518 1.96730 A17 1.95211 -0.00274 0.00013 -0.01146 -0.01133 1.94078 A18 1.89493 -0.00303 -0.00068 -0.02948 -0.03016 1.86477 A19 1.88617 -0.00014 -0.00055 -0.00993 -0.01048 1.87569 A20 1.88242 0.00050 -0.00007 0.00242 0.00234 1.88477 A21 1.89531 0.00151 -0.00032 0.00417 0.00385 1.89916 A22 1.92168 -0.00314 0.00037 -0.01692 -0.01655 1.90513 A23 1.86442 0.00245 0.00006 0.01770 0.01776 1.88217 A24 1.91025 0.00114 -0.00038 -0.00536 -0.00582 1.90444 A25 2.07913 -0.00136 0.00079 -0.00588 -0.00588 2.07325 A26 2.09296 -0.00064 0.00073 -0.00554 -0.00483 2.08813 A27 2.07397 0.00092 -0.00060 0.00372 0.00310 2.07707 A28 2.10527 -0.00031 -0.00019 -0.00024 -0.00049 2.10478 A29 2.25347 -0.00059 -0.00011 -0.00510 -0.00522 2.24826 A30 2.00298 0.00058 0.00007 0.00407 0.00415 2.00713 A31 2.02668 0.00001 0.00004 0.00101 0.00105 2.02772 A32 1.90328 -0.00007 0.00020 0.00324 0.00344 1.90673 A33 1.89864 -0.00020 0.00009 0.00090 0.00099 1.89963 A34 1.90544 0.00047 -0.00006 0.00371 0.00366 1.90910 A35 1.90512 0.00049 -0.00017 0.00006 -0.00012 1.90500 A36 1.92932 -0.00087 -0.00000 -0.00758 -0.00758 1.92174 A37 1.92167 0.00019 -0.00006 -0.00017 -0.00025 1.92143 A38 1.76181 0.00051 0.00016 0.01357 0.01392 1.77573 A39 1.97907 -0.00319 -0.00028 -0.00844 -0.00882 1.97025 A40 1.90284 0.00145 -0.00011 -0.00336 -0.00355 1.89930 A41 1.94957 0.00271 0.00024 0.01754 0.01749 1.96706 A42 1.93286 -0.00081 -0.00031 -0.01383 -0.01407 1.91879 A43 1.93133 -0.00060 0.00027 -0.00485 -0.00450 1.92683 A44 1.89053 0.00169 -0.00010 0.00413 0.00402 1.89455 A45 1.89243 -0.00183 0.00064 0.00122 0.00177 1.89419 A46 1.92653 -0.00005 -0.00039 -0.00363 -0.00399 1.92254 A47 2.04951 0.00044 0.00078 0.00314 0.00393 2.05344 A48 1.84525 -0.00116 -0.00023 -0.00189 -0.00211 1.84313 A49 1.85783 0.00090 -0.00078 -0.00371 -0.00447 1.85336 A50 1.91024 0.00001 0.00014 0.00429 0.00444 1.91468 A51 1.83279 -0.00026 0.00039 0.00004 0.00040 1.83318 A52 1.93002 0.00028 0.00005 0.00923 0.00931 1.93933 A53 1.96222 0.00104 -0.00045 0.00082 0.00039 1.96260 A54 1.92189 -0.00049 -0.00001 -0.00462 -0.00468 1.91720 A55 1.90511 -0.00057 -0.00011 -0.00922 -0.00935 1.89576 A56 1.93204 0.00385 0.00144 0.05184 0.05363 1.98566 A57 1.98072 -0.00115 -0.00027 -0.01612 -0.01706 1.96366 A58 1.86284 -0.00212 -0.00178 -0.04016 -0.04168 1.82116 A59 1.91038 -0.00232 0.00060 0.00179 0.00189 1.91227 A60 1.89797 -0.00086 -0.00005 -0.01897 -0.01858 1.87939 A61 1.87697 0.00258 -0.00001 0.01901 0.01892 1.89588 A62 1.91156 -0.00016 0.00032 0.00378 0.00411 1.91568 A63 1.91458 -0.00135 0.00060 0.00096 0.00157 1.91615 A64 1.95601 -0.00002 -0.00026 -0.00702 -0.00731 1.94870 A65 1.79354 0.00106 0.00021 -0.00270 -0.00256 1.79098 A66 1.95092 -0.00002 -0.00014 0.00734 0.00723 1.95814 A67 1.93048 0.00053 -0.00066 -0.00188 -0.00252 1.92797 A68 1.97151 0.00003 -0.00092 -0.00359 -0.00448 1.96703 A69 1.95934 0.00002 0.00033 0.00526 0.00563 1.96496 A70 1.94127 0.00088 -0.00070 0.00712 0.00641 1.94768 A71 1.78806 0.00035 0.00062 -0.00135 -0.00081 1.78725 A72 1.91007 -0.00007 0.00032 0.00284 0.00315 1.91322 A73 1.88622 -0.00134 0.00054 -0.01142 -0.01086 1.87536 A74 1.93401 0.00021 -0.00013 -0.01605 -0.01618 1.91783 A75 1.85995 -0.00260 -0.00002 -0.00771 -0.00758 1.85237 A76 1.96002 0.00068 0.00039 0.00646 0.00675 1.96678 A77 1.92500 0.00212 -0.00053 0.00690 0.00589 1.93089 A78 1.90294 -0.00150 -0.00007 -0.00303 -0.00299 1.89994 A79 1.88091 0.00118 0.00037 0.01448 0.01492 1.89583 A80 1.82224 0.00286 -0.00023 0.01737 0.01735 1.83959 A81 1.94874 -0.00075 -0.00056 -0.02059 -0.02116 1.92758 A82 1.94720 -0.00059 -0.00018 -0.00692 -0.00733 1.93987 A83 1.94688 -0.00141 0.00004 0.00283 0.00244 1.94932 A84 1.91701 -0.00030 0.00065 0.00470 0.00545 1.92246 A85 1.88231 0.00018 0.00029 0.00295 0.00335 1.88566 A86 2.00832 -0.00012 -0.00063 -0.02173 -0.02298 1.98534 A87 1.94603 -0.00025 0.00041 0.01824 0.01900 1.96502 A88 1.80919 0.00017 0.00007 -0.00201 -0.00176 1.80743 A89 1.95622 0.00097 -0.00001 0.01556 0.01569 1.97192 A90 1.87367 0.00087 -0.00006 0.00914 0.00926 1.88293 A91 1.85612 -0.00183 0.00029 -0.02176 -0.02155 1.83457 A92 2.14218 0.00189 -0.00049 0.01442 0.00739 2.14957 A93 1.98224 0.00121 -0.00018 0.01470 0.00798 1.99023 A94 2.14179 -0.00202 0.00017 0.00788 0.00152 2.14331 A95 2.14523 0.00132 0.00025 0.00510 0.00492 2.15015 A96 2.14715 -0.00194 -0.00045 -0.00732 -0.00820 2.13895 A97 1.99049 0.00066 0.00019 0.00351 0.00328 1.99377 A98 2.10274 -0.00028 -0.00005 -0.00098 -0.00100 2.10174 A99 2.22145 -0.00044 -0.00007 -0.00385 -0.00390 2.21756 A100 1.95897 0.00072 0.00012 0.00483 0.00489 1.96386 A101 2.16233 -0.00044 0.00008 -0.00330 -0.00330 2.15903 A102 1.99954 -0.00029 0.00020 0.00098 0.00121 2.00076 A103 2.12128 0.00073 -0.00027 0.00229 0.00205 2.12334 A104 2.09491 -0.00007 -0.00008 -0.00060 -0.00078 2.09413 A105 2.06806 -0.00014 0.00016 0.00106 0.00125 2.06931 A106 2.12013 0.00021 -0.00008 -0.00034 -0.00039 2.11974 D1 -1.13734 -0.00184 -0.00250 -0.05390 -0.05640 -1.19375 D2 0.69710 -0.00073 -0.00238 -0.04834 -0.05073 0.64637 D3 2.93464 -0.00130 -0.00258 -0.05135 -0.05392 2.88071 D4 2.90874 0.00135 0.00189 0.04007 0.04196 2.95070 D5 1.02780 0.00071 0.00173 0.03532 0.03705 1.06485 D6 -1.23965 0.00058 0.00215 0.03905 0.04121 -1.19845 D7 1.08831 0.00016 0.00112 0.01825 0.01936 1.10768 D8 2.93143 0.00043 0.00134 0.02133 0.02268 2.95411 D9 -1.08117 0.00073 0.00104 0.01862 0.01966 -1.06150 D10 2.81596 -0.00080 0.00134 0.02096 0.02227 2.83823 D11 0.90689 0.00213 0.00110 0.02362 0.02474 0.93163 D12 -1.34939 -0.00021 0.00109 0.01350 0.01460 -1.33479 D13 -0.86695 -0.00033 -0.00185 -0.03115 -0.03299 -0.89994 D14 0.97609 0.00147 -0.00127 -0.01794 -0.01922 0.95687 D15 -3.01193 -0.00034 -0.00144 -0.02342 -0.02486 -3.03679 D16 2.45246 -0.00270 -0.00380 -0.08445 -0.08828 2.36418 D17 0.60783 -0.00236 -0.00389 -0.08336 -0.08723 0.52060 D18 -1.62203 -0.00044 -0.00382 -0.07554 -0.07934 -1.70137 D19 3.10840 0.00028 -0.00094 -0.01524 -0.01618 3.09222 D20 1.03225 -0.00015 -0.00090 -0.01772 -0.01862 1.01363 D21 -1.06520 -0.00055 -0.00085 -0.02026 -0.02111 -1.08631 D22 -3.05582 0.00145 -0.00010 0.00481 0.00483 -3.05099 D23 -0.96832 0.00349 0.00015 0.02990 0.02991 -0.93841 D24 1.19172 0.00156 0.00022 0.01515 0.01539 1.20711 D25 -1.42624 0.00032 0.02076 0.23400 0.25462 -1.17162 D26 0.72982 -0.00062 0.02244 0.26442 0.28638 1.01620 D27 2.79423 0.00051 0.02106 0.25227 0.27396 3.06819 D28 1.69446 0.00009 0.00171 0.04138 0.04312 1.73758 D29 -2.63257 0.00055 0.00244 0.04070 0.04310 -2.58947 D30 -0.48111 0.00025 0.00184 0.03410 0.03596 -0.44515 D31 -1.70841 -0.00033 -0.00303 -0.05077 -0.05383 -1.76225 D32 2.56349 -0.00081 -0.00344 -0.05019 -0.05358 2.50991 D33 0.44748 0.00027 -0.00387 -0.04426 -0.04813 0.39935 D34 -1.07886 0.00061 -0.00093 -0.01887 -0.01990 -1.09876 D35 3.10970 -0.00049 -0.00020 -0.01346 -0.01354 3.09616 D36 1.05398 -0.00069 -0.00084 -0.02983 -0.03069 1.02329 D37 3.00752 0.00066 0.00203 0.04482 0.04710 3.05462 D38 -1.16970 0.00032 0.00163 0.04788 0.04915 -1.12056 D39 0.93805 -0.00038 0.00148 0.03250 0.03410 0.97215 D40 -2.96155 -0.00495 0.00116 -0.16344 -0.16257 -3.12413 D41 -0.01221 0.00091 -0.00224 0.04454 0.04258 0.03037 D42 -2.46916 -0.00033 -0.00458 -0.01858 -0.02316 -2.49232 D43 -0.22735 0.00013 -0.00325 -0.01094 -0.01418 -0.24153 D44 1.80143 0.00013 -0.00403 -0.01670 -0.02074 1.78069 D45 2.63869 0.00068 0.00052 0.01713 0.01761 2.65630 D46 0.52855 -0.00042 0.00076 0.01388 0.01459 0.54314 D47 -1.52427 0.00026 0.00064 0.02012 0.02076 -1.50351 D48 2.95925 -0.00106 -0.00226 0.01738 0.01532 2.97457 D49 0.85072 0.00113 -0.00214 0.01130 0.00905 0.85977 D50 -1.31055 0.00054 -0.00244 0.01504 0.01272 -1.29783 D51 -0.74730 -0.00104 -0.00003 -0.05378 -0.05347 -0.80078 D52 1.50548 0.00000 -0.00022 -0.03420 -0.03433 1.47115 D53 -2.78770 -0.00215 0.00033 -0.05251 -0.05203 -2.83973 D54 1.28614 -0.00072 0.00067 -0.02793 -0.02726 1.25888 D55 -0.86342 0.00001 -0.00065 -0.03534 -0.03596 -0.89939 D56 -2.93201 -0.00054 0.00004 -0.03109 -0.03103 -2.96305 D57 -1.69776 -0.00048 0.00110 -0.01321 -0.01214 -1.70991 D58 2.43586 0.00024 -0.00023 -0.02062 -0.02084 2.41502 D59 0.36727 -0.00031 0.00047 -0.01637 -0.01591 0.35135 D60 0.09736 0.00127 -0.00112 0.02873 0.02773 0.12509 D61 -3.01808 -0.00092 0.00058 -0.02526 -0.02480 -3.04288 D62 3.07840 0.00114 -0.00159 0.01410 0.01269 3.09108 D63 -0.03704 -0.00105 0.00011 -0.03989 -0.03985 -0.07689 D64 3.03363 0.00017 -0.00023 0.00594 0.00568 3.03931 D65 -0.11610 0.00012 -0.00030 0.00246 0.00214 -0.11397 D66 0.05087 0.00043 0.00012 0.02125 0.02135 0.07222 D67 -3.09886 0.00038 0.00005 0.01777 0.01780 -3.08106 D68 -3.10869 -0.00117 0.00132 -0.01909 -0.01763 -3.12631 D69 0.00672 0.00108 -0.00039 0.03518 0.03475 0.04147 D70 0.02102 -0.00130 0.00156 -0.02149 -0.01978 0.00124 D71 3.13643 0.00095 -0.00015 0.03278 0.03260 -3.11416 D72 -3.13524 -0.00030 0.00015 -0.00899 -0.00881 3.13914 D73 0.01213 -0.00041 0.00040 -0.00854 -0.00807 0.00406 D74 0.01837 -0.00017 -0.00009 -0.00659 -0.00665 0.01172 D75 -3.11744 -0.00028 0.00015 -0.00614 -0.00591 -3.12335 D76 1.27396 -0.00009 0.00020 0.02130 0.02151 1.29547 D77 -2.97961 0.00023 0.00050 0.02457 0.02506 -2.95455 D78 -0.85117 -0.00013 0.00004 0.01001 0.01006 -0.84111 D79 -2.93712 -0.00009 0.00033 0.02432 0.02466 -2.91246 D80 -0.90751 0.00023 0.00063 0.02759 0.02821 -0.87930 D81 1.22094 -0.00013 0.00017 0.01303 0.01320 1.23414 D82 -0.82095 -0.00008 0.00014 0.01935 0.01951 -0.80144 D83 1.20867 0.00023 0.00045 0.02261 0.02306 1.23172 D84 -2.94607 -0.00012 -0.00001 0.00805 0.00805 -2.93802 D85 -0.74077 -0.00011 0.00313 0.03609 0.03953 -0.70124 D86 -2.93684 0.00030 0.00207 0.01875 0.02069 -2.91615 D87 1.30041 -0.00100 0.00177 0.00577 0.00760 1.30801 D88 1.23588 0.00029 0.00331 0.05913 0.06280 1.29868 D89 -0.96018 0.00071 0.00225 0.04179 0.04396 -0.91622 D90 -3.00612 -0.00059 0.00195 0.02881 0.03087 -2.97525 D91 -2.88517 0.00076 0.00327 0.05032 0.05381 -2.83136 D92 1.20195 0.00118 0.00221 0.03298 0.03497 1.23692 D93 -0.84399 -0.00012 0.00191 0.01999 0.02188 -0.82211 D94 1.86950 -0.00085 0.00532 0.00547 0.01078 1.88028 D95 -0.16469 0.00023 0.00439 0.00412 0.00851 -0.15617 D96 -2.23515 -0.00100 0.00512 0.00440 0.00953 -2.22562 D97 -2.26509 0.00022 0.00626 0.01437 0.02062 -2.24447 D98 1.98391 0.00130 0.00533 0.01302 0.01836 2.00227 D99 -0.08656 0.00007 0.00605 0.01330 0.01938 -0.06718 D100 -0.20323 -0.00032 0.00586 0.01111 0.01697 -0.18626 D101 -2.23742 0.00075 0.00494 0.00975 0.01470 -2.22271 D102 1.97530 -0.00048 0.00566 0.01004 0.01572 1.99102 D103 -2.71907 0.00054 0.00163 -0.01568 -0.01405 -2.73312 D104 -0.60743 0.00080 0.00195 -0.01205 -0.01010 -0.61753 D105 1.39109 -0.00057 0.00298 -0.02452 -0.02155 1.36954 D106 1.48855 0.00012 0.00145 -0.02132 -0.01986 1.46869 D107 -2.68300 0.00039 0.00178 -0.01769 -0.01591 -2.69891 D108 -0.68448 -0.00099 0.00281 -0.03016 -0.02736 -0.71184 D109 -0.64939 0.00045 0.00184 -0.00943 -0.00760 -0.65699 D110 1.46225 0.00071 0.00217 -0.00580 -0.00365 1.45860 D111 -2.82242 -0.00066 0.00320 -0.01827 -0.01510 -2.83752 D112 3.06710 -0.00167 -0.00192 -0.08757 -0.08933 2.97777 D113 -1.16076 -0.00342 -0.00237 -0.10271 -0.10495 -1.26572 D114 0.90129 -0.00164 -0.00228 -0.08283 -0.08504 0.81624 D115 -1.04823 0.00076 0.00021 -0.03004 -0.02992 -1.07815 D116 1.00709 -0.00099 -0.00024 -0.04518 -0.04554 0.96155 D117 3.06914 0.00080 -0.00015 -0.02530 -0.02563 3.04351 D118 1.01087 -0.00007 0.00047 -0.04090 -0.04031 0.97056 D119 3.06620 -0.00182 0.00003 -0.05604 -0.05593 3.01026 D120 -1.15494 -0.00003 0.00011 -0.03616 -0.03602 -1.19096 D121 0.54274 0.00020 -0.00508 -0.00213 -0.00720 0.53553 D122 -1.57726 -0.00007 -0.00453 0.00031 -0.00421 -1.58147 D123 2.69004 0.00039 -0.00537 0.00231 -0.00306 2.68698 D124 2.57477 -0.00002 -0.00435 0.00123 -0.00313 2.57165 D125 0.45477 -0.00029 -0.00380 0.00368 -0.00013 0.45464 D126 -1.56111 0.00017 -0.00465 0.00568 0.00101 -1.56010 D127 -1.62367 0.00080 -0.00472 0.00741 0.00269 -1.62098 D128 2.53951 0.00053 -0.00416 0.00985 0.00568 2.54520 D129 0.52363 0.00098 -0.00501 0.01185 0.00683 0.53046 D130 -2.97395 -0.00096 -0.00317 -0.04794 -0.05115 -3.02510 D131 1.20203 -0.00106 -0.00237 -0.03536 -0.03767 1.16437 D132 -0.88403 -0.00019 -0.00317 -0.04395 -0.04707 -0.93110 D133 1.20880 -0.00084 -0.00269 -0.02783 -0.03042 1.17838 D134 -0.89840 -0.00094 -0.00189 -0.01525 -0.01694 -0.91534 D135 -2.98446 -0.00007 -0.00270 -0.02384 -0.02635 -3.01081 D136 -0.86672 -0.00095 -0.00252 -0.03678 -0.03934 -0.90606 D137 -2.97392 -0.00105 -0.00172 -0.02421 -0.02586 -2.99978 D138 1.22320 -0.00018 -0.00253 -0.03280 -0.03526 1.18794 D139 -1.28171 -0.00127 0.00264 0.04569 0.04836 -1.23335 D140 2.75374 -0.00170 0.00262 0.02482 0.02760 2.78135 D141 0.72176 -0.00055 0.00232 0.03705 0.03938 0.76113 D142 0.74980 0.00094 0.00201 0.05609 0.05805 0.80784 D143 -1.49794 0.00050 0.00200 0.03522 0.03730 -1.46064 D144 2.75326 0.00165 0.00170 0.04745 0.04907 2.80233 D145 2.85628 -0.00017 0.00302 0.06553 0.06851 2.92479 D146 0.60855 -0.00061 0.00301 0.04466 0.04775 0.65630 D147 -1.42344 0.00055 0.00271 0.05689 0.05953 -1.36391 D148 0.30247 -0.00404 0.00330 -0.10462 -0.10116 0.20131 D149 -3.03132 0.00230 -0.00015 0.10413 0.10389 -2.92743 D150 2.58249 -0.00358 0.00278 -0.10529 -0.10243 2.48006 D151 -0.75130 0.00276 -0.00067 0.10346 0.10263 -0.64868 D152 -1.65816 -0.00312 0.00287 -0.09910 -0.09611 -1.75427 D153 1.29124 0.00322 -0.00058 0.10965 0.10894 1.40018 D154 -3.13648 -0.00043 0.00014 -0.01382 -0.01363 3.13308 D155 -0.00797 -0.00013 0.00011 -0.00329 -0.00316 -0.01113 D156 -0.00115 -0.00031 -0.00012 -0.01429 -0.01441 -0.01555 D157 3.12736 -0.00001 -0.00016 -0.00376 -0.00394 3.12342 D158 -0.02958 0.00028 -0.00011 0.00808 0.00793 -0.02165 D159 3.12549 -0.00003 -0.00007 -0.00278 -0.00286 3.12263 D160 3.12069 0.00033 -0.00004 0.01181 0.01172 3.13242 D161 -0.00742 0.00003 -0.00001 0.00094 0.00093 -0.00648 Item Value Threshold Converged? Maximum Force 0.009681 0.002500 NO RMS Force 0.001661 0.001667 YES Maximum Displacement 0.676544 0.010000 NO RMS Displacement 0.125241 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.364349 2.928384 -0.575610 2 15 0 -1.760667 0.844550 -2.223447 3 8 0 -1.624659 2.061977 -1.135972 4 8 0 0.444198 1.832001 0.263822 5 8 0 -3.211064 0.253524 -1.852630 6 8 0 0.603145 3.129472 -1.857883 7 8 0 -0.696253 -0.223884 -1.674564 8 8 0 -2.226265 -2.145502 -0.756583 9 8 0 3.846223 -0.620394 3.722592 10 8 0 3.350414 1.992733 3.548646 11 8 0 -3.782484 -0.760202 2.276874 12 8 0 -4.479846 -3.513597 0.084221 13 8 0 -6.572259 0.820334 0.589228 14 8 0 2.661016 -0.088732 0.690913 15 8 0 -4.958534 -0.684656 -0.886774 16 8 0 -0.815527 4.139672 0.130604 17 8 0 -1.676832 1.271729 -3.626915 18 8 0 -6.980075 -0.801867 2.083760 19 8 0 5.595977 0.787330 0.052275 20 8 0 6.924222 -2.460981 -2.873589 21 7 0 4.621765 -1.296247 0.263962 22 7 0 6.226949 -0.876108 -1.378310 23 6 0 1.777887 2.146822 0.737544 24 6 0 -3.680058 -0.138749 -0.572517 25 6 0 3.687394 -0.853361 1.303039 26 6 0 2.301775 0.989776 1.556149 27 6 0 -2.750382 -1.158787 0.121283 28 6 0 4.266097 -0.039449 2.494405 29 6 0 3.598610 1.343726 2.314369 30 6 0 -3.473739 -1.773731 1.335908 31 6 0 -4.818003 -2.387084 0.912272 32 6 0 -5.675939 -1.386171 0.130199 33 6 0 -6.484730 -0.440398 1.045637 34 6 0 5.484583 -0.367936 -0.333411 35 6 0 6.194493 -2.174089 -1.940355 36 6 0 4.493876 -2.573565 -0.253477 37 6 0 5.225106 -3.039260 -1.288111 38 1 0 0.184991 3.648312 -2.566179 39 1 0 -1.068251 -1.133588 -1.684764 40 1 0 -2.981191 -2.698267 -1.045227 41 1 0 4.577523 -1.161181 4.053167 42 1 0 3.495166 2.941270 3.422008 43 1 0 -2.954405 -0.372832 2.602675 44 1 0 -5.291026 -3.990683 -0.150927 45 1 0 -6.109036 0.860345 -0.271222 46 1 0 6.873394 -0.220962 -1.802913 47 1 0 1.727080 3.041229 1.370195 48 1 0 2.433655 2.329036 -0.118697 49 1 0 -3.798380 0.756290 0.050621 50 1 0 3.269175 -1.770631 1.733967 51 1 0 1.542664 0.675448 2.286731 52 1 0 -1.869718 -0.617204 0.476749 53 1 0 5.350785 0.051327 2.442616 54 1 0 4.250633 1.941491 1.668633 55 1 0 -2.844353 -2.567138 1.759397 56 1 0 -5.383432 -2.701306 1.794306 57 1 0 -6.429186 -1.954303 -0.431459 58 1 0 3.757891 -3.192188 0.247006 59 1 0 5.107277 -4.050113 -1.652187 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1363303 0.0451591 0.0440219 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5073.3486612600 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.19116591 A.U. after 13 cycles Convg = 0.8350D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007585131 RMS 0.001317001 Step number 12 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.73D-01 RLast= 7.11D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00232 0.00381 0.00478 0.00676 0.00717 Eigenvalues --- 0.00831 0.01133 0.01279 0.01318 0.01324 Eigenvalues --- 0.01335 0.01344 0.01409 0.02061 0.02455 Eigenvalues --- 0.02504 0.02585 0.02616 0.02655 0.02667 Eigenvalues --- 0.02732 0.02805 0.02854 0.03029 0.03088 Eigenvalues --- 0.03194 0.03282 0.03679 0.03718 0.04075 Eigenvalues --- 0.04281 0.04385 0.04670 0.04906 0.05016 Eigenvalues --- 0.05110 0.05181 0.05234 0.05275 0.05314 Eigenvalues --- 0.05322 0.05353 0.05423 0.05464 0.05603 Eigenvalues --- 0.05663 0.05732 0.05819 0.05890 0.06020 Eigenvalues --- 0.06164 0.06218 0.06513 0.06660 0.06975 Eigenvalues --- 0.07061 0.07536 0.07709 0.08200 0.08639 Eigenvalues --- 0.09960 0.10064 0.10903 0.11593 0.11646 Eigenvalues --- 0.13207 0.13811 0.13829 0.13919 0.14710 Eigenvalues --- 0.15095 0.15278 0.15697 0.15704 0.15919 Eigenvalues --- 0.15998 0.16000 0.16001 0.16003 0.16010 Eigenvalues --- 0.16011 0.16015 0.16034 0.16118 0.16305 Eigenvalues --- 0.16458 0.17171 0.17776 0.18109 0.19125 Eigenvalues --- 0.19633 0.19984 0.20700 0.21522 0.21608 Eigenvalues --- 0.21958 0.22039 0.22131 0.22410 0.23052 Eigenvalues --- 0.23745 0.24438 0.24542 0.24778 0.24994 Eigenvalues --- 0.25009 0.25352 0.25439 0.25598 0.25990 Eigenvalues --- 0.26757 0.26973 0.27117 0.27399 0.27779 Eigenvalues --- 0.27968 0.33009 0.33628 0.33924 0.34021 Eigenvalues --- 0.34038 0.34285 0.34308 0.34407 0.34434 Eigenvalues --- 0.34447 0.34496 0.34612 0.36593 0.37359 Eigenvalues --- 0.37544 0.38116 0.38419 0.39021 0.41098 Eigenvalues --- 0.41121 0.41463 0.41514 0.42303 0.46307 Eigenvalues --- 0.48497 0.48748 0.50106 0.51196 0.51243 Eigenvalues --- 0.51347 0.51358 0.51386 0.51597 0.53431 Eigenvalues --- 0.55195 0.56756 0.57762 0.61028 0.61506 Eigenvalues --- 0.63101 0.67167 0.77066 0.77129 0.80340 Eigenvalues --- 0.91717 0.92989 0.93039 0.94240 0.94787 Eigenvalues --- 0.95430 0.96099 0.97672 0.98149 1.00578 Eigenvalues --- 1.028801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.67301 0.32699 Cosine: 0.502 > 0.500 Length: 1.993 GDIIS step was calculated using 2 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.04801350 RMS(Int)= 0.00223341 Iteration 2 RMS(Cart)= 0.00257926 RMS(Int)= 0.00012954 Iteration 3 RMS(Cart)= 0.00001740 RMS(Int)= 0.00012841 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012841 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.07802 -0.00226 0.00427 -0.01188 -0.00761 3.07041 R2 3.02383 -0.00172 0.00367 -0.00991 -0.00624 3.01759 R3 3.05920 -0.00363 0.00368 -0.01316 -0.00948 3.04972 R4 2.78343 -0.00054 0.00039 -0.00152 -0.00113 2.78230 R5 3.09548 -0.00091 0.00277 -0.01031 -0.00755 3.08793 R6 3.04150 0.00394 0.00320 -0.00690 -0.00371 3.03779 R7 3.03288 -0.00655 0.00578 -0.01564 -0.00987 3.02301 R8 2.77683 -0.00037 0.00027 -0.00102 -0.00075 2.77608 R9 2.73994 -0.00062 0.00338 -0.00845 -0.00507 2.73487 R10 2.68083 0.00156 0.00455 -0.00724 -0.00269 2.67814 R11 1.83774 0.00028 0.00211 -0.00385 -0.00174 1.83600 R12 1.85737 0.00478 -0.00003 0.00181 0.00179 1.85916 R13 2.68511 0.00187 0.00025 -0.00034 -0.00010 2.68501 R14 1.85037 -0.00141 -0.00265 0.00043 -0.00222 1.84814 R15 2.68729 -0.00154 0.00238 -0.00895 -0.00658 2.68071 R16 1.82877 -0.00008 -0.00003 0.00019 0.00017 1.82894 R17 2.67665 -0.00191 -0.00264 0.00006 -0.00258 2.67407 R18 1.82895 -0.00017 0.00024 -0.00046 -0.00022 1.82873 R19 2.67780 0.00160 -0.00037 0.00452 0.00415 2.68195 R20 1.83402 -0.00017 -0.00016 0.00019 0.00003 1.83406 R21 2.71822 -0.00301 -0.00150 -0.00671 -0.00822 2.71000 R22 1.83305 -0.00018 -0.00053 0.00060 0.00006 1.83312 R23 2.53914 0.00085 0.00253 -0.00373 -0.00120 2.53795 R24 1.84822 -0.00014 0.00262 -0.00455 -0.00193 1.84629 R25 2.68102 -0.00056 -0.00169 0.00148 -0.00021 2.68081 R26 2.69964 0.00095 0.00029 0.00343 0.00369 2.70334 R27 2.69329 -0.00132 -0.00126 -0.00231 -0.00359 2.68970 R28 2.69975 0.00087 -0.00030 0.00304 0.00271 2.70246 R29 2.27845 -0.00212 -0.00015 -0.00138 -0.00153 2.27692 R30 2.31119 -0.00153 -0.00064 -0.00131 -0.00196 2.30924 R31 2.30340 -0.00070 -0.00061 0.00032 -0.00029 2.30311 R32 2.77016 -0.00031 0.00205 -0.00296 -0.00091 2.76925 R33 2.64769 0.00067 0.00144 -0.00003 0.00141 2.64910 R34 2.61551 0.00018 0.00159 -0.00233 -0.00074 2.61477 R35 2.60560 0.00066 0.00156 -0.00142 0.00013 2.60574 R36 2.67361 -0.00057 0.00257 -0.00656 -0.00399 2.66962 R37 1.91544 0.00056 0.00161 -0.00208 -0.00047 1.91496 R38 2.85551 -0.00016 -0.00007 -0.00042 -0.00049 2.85501 R39 2.07250 -0.00025 0.00004 -0.00048 -0.00044 2.07206 R40 2.06697 0.00003 -0.00013 0.00020 0.00007 2.06704 R41 2.91908 -0.00102 -0.00202 -0.00487 -0.00691 2.91217 R42 2.07302 -0.00052 -0.00027 -0.00085 -0.00112 2.07190 R43 2.93772 0.00159 -0.00097 0.00990 0.00895 2.94667 R44 2.07181 0.00008 -0.00052 0.00136 0.00084 2.07264 R45 2.91653 -0.00062 -0.00013 -0.00184 -0.00198 2.91454 R46 2.07767 -0.00000 -0.00041 0.00075 0.00034 2.07801 R47 2.91332 -0.00106 0.00056 0.00022 0.00082 2.91413 R48 2.06598 0.00102 0.00098 0.00266 0.00364 2.06962 R49 2.92213 -0.00081 -0.00092 -0.00204 -0.00295 2.91918 R50 2.05926 0.00159 0.00035 0.00420 0.00455 2.06380 R51 2.06960 -0.00089 0.00104 -0.00510 -0.00406 2.06554 R52 2.90472 -0.00356 -0.00448 -0.00219 -0.00666 2.89806 R53 2.07437 0.00006 0.00084 -0.00040 0.00044 2.07481 R54 2.89660 0.00091 0.00342 0.00039 0.00382 2.90042 R55 2.06701 0.00044 -0.00005 0.00174 0.00169 2.06870 R56 2.91940 0.00028 0.00283 -0.00471 -0.00188 2.91752 R57 2.07493 0.00019 0.00046 -0.00100 -0.00055 2.07438 R58 2.74736 0.00100 0.00241 -0.00264 -0.00022 2.74714 R59 2.55081 -0.00064 -0.00052 -0.00052 -0.00104 2.54977 R60 2.04828 0.00037 0.00192 -0.00278 -0.00086 2.04742 R61 2.04253 0.00053 0.00189 -0.00246 -0.00056 2.04196 A1 1.77930 -0.00062 -0.00032 -0.00145 -0.00176 1.77753 A2 1.82968 -0.00004 -0.00107 0.00131 0.00024 1.82992 A3 1.94483 0.00001 -0.00000 -0.00210 -0.00211 1.94272 A4 1.77078 0.00032 -0.00134 0.00466 0.00332 1.77410 A5 2.05638 0.00008 0.00084 -0.00143 -0.00059 2.05579 A6 2.04957 0.00016 0.00144 -0.00053 0.00091 2.05048 A7 1.76684 -0.00244 0.00154 -0.00724 -0.00573 1.76111 A8 1.78509 0.00067 -0.00514 0.01249 0.00735 1.79245 A9 1.99685 0.00004 0.00111 -0.00107 0.00004 1.99689 A10 1.84877 0.00530 0.00172 0.00614 0.00787 1.85664 A11 1.95866 -0.00160 0.00077 -0.00416 -0.00339 1.95528 A12 2.07412 -0.00167 -0.00008 -0.00515 -0.00522 2.06890 A13 2.32949 -0.00116 0.01030 -0.01032 -0.00002 2.32947 A14 2.07993 -0.00041 -0.00057 0.00416 0.00359 2.08352 A15 2.22352 0.00759 0.00044 0.00897 0.00941 2.23294 A16 1.96730 -0.00018 -0.00169 0.00386 0.00217 1.96947 A17 1.94078 0.00109 0.00371 -0.00188 0.00183 1.94261 A18 1.86477 0.00300 0.00986 0.00061 0.01047 1.87524 A19 1.87569 0.00241 0.00343 0.00696 0.01039 1.88608 A20 1.88477 -0.00019 -0.00077 0.00049 -0.00027 1.88450 A21 1.89916 0.00054 -0.00126 0.00659 0.00533 1.90449 A22 1.90513 -0.00183 0.00541 -0.01869 -0.01328 1.89185 A23 1.88217 -0.00010 -0.00581 0.01023 0.00443 1.88660 A24 1.90444 0.00127 0.00190 0.00329 0.00520 1.90963 A25 2.07325 -0.00057 0.00192 -0.01735 -0.01528 2.05797 A26 2.08813 -0.00181 0.00158 -0.00278 -0.00121 2.08692 A27 2.07707 0.00169 -0.00101 0.00384 0.00283 2.07990 A28 2.10478 0.00012 0.00016 -0.00129 -0.00110 2.10368 A29 2.24826 0.00001 0.00171 -0.00211 -0.00040 2.24786 A30 2.00713 0.00004 -0.00136 0.00200 0.00063 2.00775 A31 2.02772 -0.00004 -0.00034 0.00005 -0.00031 2.02742 A32 1.90673 -0.00016 -0.00113 0.00075 -0.00038 1.90634 A33 1.89963 0.00001 -0.00032 0.00050 0.00018 1.89981 A34 1.90910 -0.00000 -0.00120 0.00166 0.00046 1.90956 A35 1.90500 0.00020 0.00004 0.00279 0.00283 1.90783 A36 1.92174 -0.00011 0.00248 -0.00622 -0.00374 1.91800 A37 1.92143 0.00008 0.00008 0.00060 0.00069 1.92212 A38 1.77573 -0.00371 -0.00455 -0.00408 -0.00870 1.76703 A39 1.97025 0.00616 0.00288 0.01251 0.01547 1.98572 A40 1.89930 -0.00105 0.00116 0.00540 0.00664 1.90594 A41 1.96706 -0.00060 -0.00572 0.00766 0.00194 1.96900 A42 1.91879 0.00151 0.00460 -0.00087 0.00372 1.92251 A43 1.92683 -0.00233 0.00147 -0.01910 -0.01763 1.90919 A44 1.89455 0.00176 -0.00132 0.01308 0.01177 1.90632 A45 1.89419 -0.00167 -0.00058 -0.00946 -0.01000 1.88419 A46 1.92254 0.00004 0.00131 -0.00458 -0.00327 1.91927 A47 2.05344 -0.00099 -0.00128 0.00422 0.00294 2.05638 A48 1.84313 -0.00030 0.00069 -0.00767 -0.00697 1.83616 A49 1.85336 0.00123 0.00146 0.00360 0.00504 1.85840 A50 1.91468 0.00011 -0.00145 0.00065 -0.00079 1.91390 A51 1.83318 -0.00044 -0.00013 -0.00194 -0.00208 1.83111 A52 1.93933 -0.00024 -0.00304 0.00030 -0.00276 1.93657 A53 1.96260 0.00079 -0.00013 0.00806 0.00792 1.97053 A54 1.91720 -0.00027 0.00153 -0.00329 -0.00175 1.91545 A55 1.89576 0.00004 0.00306 -0.00366 -0.00059 1.89517 A56 1.98566 -0.00084 -0.01754 0.00461 -0.01316 1.97250 A57 1.96366 -0.00241 0.00558 -0.01099 -0.00538 1.95829 A58 1.82116 0.00265 0.01363 0.00951 0.02304 1.84420 A59 1.91227 0.00195 -0.00062 -0.00505 -0.00560 1.90667 A60 1.87939 -0.00131 0.00608 -0.01287 -0.00685 1.87255 A61 1.89588 0.00001 -0.00619 0.01620 0.00999 1.90588 A62 1.91568 -0.00066 -0.00135 -0.00921 -0.01056 1.90512 A63 1.91615 -0.00073 -0.00051 -0.00945 -0.00995 1.90619 A64 1.94870 0.00048 0.00239 -0.00407 -0.00163 1.94708 A65 1.79098 0.00096 0.00084 0.00517 0.00596 1.79694 A66 1.95814 -0.00051 -0.00236 0.00652 0.00404 1.96218 A67 1.92797 0.00046 0.00082 0.01139 0.01215 1.94012 A68 1.96703 0.00037 0.00147 0.00868 0.01012 1.97715 A69 1.96496 -0.00023 -0.00184 -0.00129 -0.00312 1.96184 A70 1.94768 0.00047 -0.00210 0.01190 0.00981 1.95748 A71 1.78725 0.00014 0.00026 -0.00190 -0.00162 1.78563 A72 1.91322 -0.00034 -0.00103 -0.00662 -0.00771 1.90551 A73 1.87536 -0.00048 0.00355 -0.01320 -0.00970 1.86566 A74 1.91783 0.00124 0.00529 0.00444 0.00973 1.92756 A75 1.85237 0.00034 0.00248 -0.00300 -0.00062 1.85176 A76 1.96678 -0.00043 -0.00221 -0.00196 -0.00414 1.96263 A77 1.93089 -0.00116 -0.00193 0.00124 -0.00051 1.93039 A78 1.89994 0.00032 0.00098 -0.00155 -0.00061 1.89933 A79 1.89583 -0.00037 -0.00488 0.00084 -0.00406 1.89177 A80 1.83959 -0.00074 -0.00567 0.00505 -0.00064 1.83894 A81 1.92758 -0.00007 0.00692 -0.00392 0.00301 1.93059 A82 1.93987 0.00094 0.00240 0.00544 0.00787 1.94774 A83 1.94932 0.00033 -0.00080 -0.00454 -0.00530 1.94402 A84 1.92246 -0.00114 -0.00178 -0.00771 -0.00950 1.91296 A85 1.88566 0.00066 -0.00110 0.00549 0.00432 1.88998 A86 1.98534 0.00015 0.00751 -0.00979 -0.00215 1.98320 A87 1.96502 -0.00066 -0.00621 0.00070 -0.00558 1.95945 A88 1.80743 -0.00017 0.00057 -0.00008 0.00044 1.80787 A89 1.97192 0.00060 -0.00513 0.01304 0.00786 1.97978 A90 1.88293 -0.00045 -0.00303 0.00356 0.00051 1.88344 A91 1.83457 0.00049 0.00705 -0.00850 -0.00146 1.83311 A92 2.14957 0.00017 -0.00242 0.00253 0.00137 2.15094 A93 1.99023 0.00132 -0.00261 0.00458 0.00323 1.99346 A94 2.14331 -0.00144 -0.00050 -0.00702 -0.00625 2.13707 A95 2.15015 -0.00064 -0.00161 0.00256 0.00102 2.15118 A96 2.13895 0.00083 0.00268 -0.00484 -0.00209 2.13686 A97 1.99377 -0.00018 -0.00107 0.00140 0.00043 1.99420 A98 2.10174 0.00012 0.00033 0.00056 0.00087 2.10262 A99 2.21756 -0.00009 0.00127 -0.00275 -0.00149 2.21607 A100 1.96386 -0.00003 -0.00160 0.00223 0.00064 1.96450 A101 2.15903 -0.00013 0.00108 -0.00123 -0.00013 2.15891 A102 2.00076 -0.00034 -0.00040 -0.00241 -0.00282 1.99793 A103 2.12334 0.00047 -0.00067 0.00366 0.00298 2.12631 A104 2.09413 0.00022 0.00026 0.00010 0.00038 2.09452 A105 2.06931 -0.00034 -0.00041 -0.00134 -0.00175 2.06756 A106 2.11974 0.00012 0.00013 0.00124 0.00136 2.12111 D1 -1.19375 -0.00158 0.01844 -0.02430 -0.00585 -1.19960 D2 0.64637 -0.00145 0.01659 -0.01939 -0.00280 0.64357 D3 2.88071 -0.00127 0.01763 -0.02048 -0.00284 2.87787 D4 2.95070 0.00088 -0.01372 0.01587 0.00215 2.95285 D5 1.06485 0.00101 -0.01211 0.01355 0.00144 1.06628 D6 -1.19845 0.00047 -0.01347 0.01127 -0.00221 -1.20065 D7 1.10768 0.00058 -0.00633 0.00280 -0.00353 1.10415 D8 2.95411 0.00000 -0.00742 0.00317 -0.00425 2.94986 D9 -1.06150 0.00048 -0.00643 0.00486 -0.00157 -1.06308 D10 2.83823 0.00329 -0.00728 0.01092 0.00363 2.84187 D11 0.93163 -0.00180 -0.00809 0.00299 -0.00510 0.92653 D12 -1.33479 -0.00020 -0.00477 0.00066 -0.00412 -1.33891 D13 -0.89994 -0.00088 0.01079 0.01126 0.02206 -0.87788 D14 0.95687 0.00052 0.00629 0.02395 0.03023 0.98711 D15 -3.03679 0.00135 0.00813 0.01902 0.02713 -3.00965 D16 2.36418 -0.00166 0.02887 -0.02449 0.00442 2.36859 D17 0.52060 -0.00088 0.02852 -0.02297 0.00553 0.52613 D18 -1.70137 -0.00219 0.02594 -0.01880 0.00714 -1.69423 D19 3.09222 -0.00004 0.00529 -0.00124 0.00406 3.09627 D20 1.01363 -0.00019 0.00609 -0.00534 0.00075 1.01438 D21 -1.08631 -0.00028 0.00690 -0.00737 -0.00047 -1.08678 D22 -3.05099 -0.00267 -0.00158 -0.00843 -0.01000 -3.06099 D23 -0.93841 -0.00262 -0.00978 0.00441 -0.00542 -0.94383 D24 1.20711 -0.00218 -0.00503 -0.00763 -0.01263 1.19448 D25 -1.17162 -0.00164 -0.08326 -0.11726 -0.20055 -1.37217 D26 1.01620 -0.00167 -0.09364 -0.12954 -0.22301 0.79319 D27 3.06819 -0.00128 -0.08958 -0.11003 -0.19975 2.86844 D28 1.73758 -0.00016 -0.01410 0.01089 -0.00326 1.73432 D29 -2.58947 0.00024 -0.01409 0.00708 -0.00696 -2.59643 D30 -0.44515 0.00065 -0.01176 0.01216 0.00040 -0.44475 D31 -1.76225 -0.00026 0.01760 -0.00381 0.01377 -1.74848 D32 2.50991 -0.00053 0.01752 -0.00625 0.01123 2.52114 D33 0.39935 -0.00008 0.01574 0.00317 0.01897 0.41832 D34 -1.09876 -0.00076 0.00651 -0.01844 -0.01188 -1.11064 D35 3.09616 -0.00024 0.00443 -0.02057 -0.01619 3.07997 D36 1.02329 0.00023 0.01004 -0.01858 -0.00855 1.01473 D37 3.05462 -0.00044 -0.01540 0.01408 -0.00137 3.05325 D38 -1.12056 -0.00053 -0.01607 0.00954 -0.00646 -1.12702 D39 0.97215 0.00086 -0.01115 0.01739 0.00622 0.97836 D40 -3.12413 0.00343 0.05316 -0.01579 0.03762 -3.08651 D41 0.03037 -0.00097 -0.01392 -0.02275 -0.03692 -0.00655 D42 -2.49232 0.00099 0.00757 -0.01947 -0.01188 -2.50420 D43 -0.24153 -0.00020 0.00464 -0.01159 -0.00697 -0.24850 D44 1.78069 0.00034 0.00678 -0.01518 -0.00837 1.77232 D45 2.65630 0.00076 -0.00576 0.02084 0.01511 2.67141 D46 0.54314 0.00001 -0.00477 0.01205 0.00733 0.55047 D47 -1.50351 0.00034 -0.00679 0.01734 0.01058 -1.49293 D48 2.97457 0.00333 -0.00501 0.04388 0.03879 3.01336 D49 0.85977 -0.00143 -0.00296 0.02768 0.02475 0.88452 D50 -1.29783 0.00090 -0.00416 0.04764 0.04347 -1.25436 D51 -0.80078 0.00066 0.01749 -0.04083 -0.02339 -0.82417 D52 1.47115 0.00104 0.01122 -0.03056 -0.01932 1.45183 D53 -2.83973 0.00123 0.01701 -0.04023 -0.02321 -2.86294 D54 1.25888 -0.00076 0.00891 -0.02068 -0.01173 1.24715 D55 -0.89939 0.00075 0.01176 -0.02218 -0.01045 -0.90984 D56 -2.96305 -0.00001 0.01015 -0.02359 -0.01345 -2.97649 D57 -1.70991 -0.00080 0.00397 -0.01908 -0.01507 -1.72498 D58 2.41502 0.00071 0.00682 -0.02058 -0.01380 2.40122 D59 0.35135 -0.00005 0.00520 -0.02200 -0.01679 0.33456 D60 0.12509 -0.00016 -0.00907 0.02076 0.01167 0.13676 D61 -3.04288 0.00002 0.00811 -0.01605 -0.00790 -3.05078 D62 3.09108 0.00003 -0.00415 0.01965 0.01546 3.10655 D63 -0.07689 0.00021 0.01303 -0.01716 -0.00411 -0.08100 D64 3.03931 -0.00028 -0.00186 0.00427 0.00242 3.04173 D65 -0.11397 -0.00013 -0.00070 0.00640 0.00572 -0.10825 D66 0.07222 -0.00013 -0.00698 0.00602 -0.00095 0.07127 D67 -3.08106 0.00003 -0.00582 0.00816 0.00234 -3.07872 D68 -3.12631 0.00006 0.00576 -0.01545 -0.00972 -3.13603 D69 0.04147 -0.00010 -0.01136 0.02097 0.00962 0.05109 D70 0.00124 -0.00007 0.00647 -0.02212 -0.01569 -0.01445 D71 -3.11416 -0.00023 -0.01066 0.01430 0.00365 -3.11051 D72 3.13914 0.00011 0.00288 -0.00407 -0.00120 3.13794 D73 0.00406 -0.00012 0.00264 -0.01147 -0.00885 -0.00479 D74 0.01172 0.00024 0.00217 0.00265 0.00482 0.01654 D75 -3.12335 0.00001 0.00193 -0.00475 -0.00284 -3.12619 D76 1.29547 -0.00029 -0.00703 -0.02006 -0.02709 1.26838 D77 -2.95455 -0.00028 -0.00819 -0.01717 -0.02536 -2.97991 D78 -0.84111 0.00011 -0.00329 -0.01872 -0.02201 -0.86312 D79 -2.91246 -0.00026 -0.00806 -0.01737 -0.02543 -2.93789 D80 -0.87930 -0.00025 -0.00922 -0.01448 -0.02370 -0.90300 D81 1.23414 0.00014 -0.00432 -0.01603 -0.02035 1.21380 D82 -0.80144 -0.00011 -0.00638 -0.01874 -0.02512 -0.82657 D83 1.23172 -0.00011 -0.00754 -0.01585 -0.02339 1.20833 D84 -2.93802 0.00029 -0.00263 -0.01740 -0.02004 -2.95806 D85 -0.70124 -0.00130 -0.01293 -0.02485 -0.03788 -0.73912 D86 -2.91615 0.00098 -0.00676 -0.00957 -0.01636 -2.93251 D87 1.30801 0.00065 -0.00248 -0.01879 -0.02133 1.28668 D88 1.29868 -0.00237 -0.02054 -0.01682 -0.03746 1.26122 D89 -0.91622 -0.00008 -0.01437 -0.00155 -0.01595 -0.93217 D90 -2.97525 -0.00042 -0.01009 -0.01077 -0.02092 -2.99617 D91 -2.83136 -0.00257 -0.01760 -0.02667 -0.04428 -2.87564 D92 1.23692 -0.00029 -0.01143 -0.01140 -0.02277 1.21415 D93 -0.82211 -0.00062 -0.00715 -0.02062 -0.02774 -0.84984 D94 1.88028 -0.00028 -0.00352 -0.00514 -0.00866 1.87161 D95 -0.15617 0.00035 -0.00278 0.00700 0.00422 -0.15195 D96 -2.22562 -0.00051 -0.00312 -0.01260 -0.01573 -2.24135 D97 -2.24447 -0.00006 -0.00674 0.00770 0.00095 -2.24351 D98 2.00227 0.00057 -0.00600 0.01984 0.01384 2.01611 D99 -0.06718 -0.00030 -0.00634 0.00025 -0.00611 -0.07329 D100 -0.18626 -0.00013 -0.00555 0.00312 -0.00242 -0.18869 D101 -2.22271 0.00050 -0.00481 0.01526 0.01046 -2.21225 D102 1.99102 -0.00037 -0.00514 -0.00433 -0.00948 1.98154 D103 -2.73312 0.00063 0.00459 -0.00680 -0.00221 -2.73532 D104 -0.61753 0.00063 0.00330 -0.00509 -0.00178 -0.61931 D105 1.36954 0.00002 0.00705 -0.02362 -0.01654 1.35300 D106 1.46869 0.00034 0.00650 -0.01072 -0.00424 1.46445 D107 -2.69891 0.00034 0.00520 -0.00902 -0.00381 -2.70272 D108 -0.71184 -0.00027 0.00895 -0.02754 -0.01857 -0.73041 D109 -0.65699 0.00014 0.00249 -0.00929 -0.00681 -0.66380 D110 1.45860 0.00013 0.00119 -0.00758 -0.00638 1.45222 D111 -2.83752 -0.00048 0.00494 -0.02611 -0.02114 -2.85866 D112 2.97777 0.00159 0.02921 -0.00369 0.02547 3.00323 D113 -1.26572 0.00206 0.03432 -0.00393 0.03033 -1.23539 D114 0.81624 0.00111 0.02781 -0.00312 0.02467 0.84091 D115 -1.07815 0.00018 0.00978 -0.01004 -0.00024 -1.07839 D116 0.96155 0.00065 0.01489 -0.01028 0.00463 0.96618 D117 3.04351 -0.00031 0.00838 -0.00947 -0.00103 3.04247 D118 0.97056 -0.00030 0.01318 -0.01904 -0.00592 0.96464 D119 3.01026 0.00017 0.01829 -0.01929 -0.00106 3.00921 D120 -1.19096 -0.00078 0.01178 -0.01847 -0.00672 -1.19768 D121 0.53553 0.00077 0.00236 0.02055 0.02289 0.55842 D122 -1.58147 0.00036 0.00138 0.01199 0.01337 -1.56810 D123 2.68698 0.00087 0.00100 0.02545 0.02644 2.71341 D124 2.57165 0.00019 0.00102 0.00858 0.00957 2.58122 D125 0.45464 -0.00021 0.00004 0.00002 0.00005 0.45469 D126 -1.56010 0.00030 -0.00033 0.01348 0.01312 -1.54697 D127 -1.62098 0.00035 -0.00088 0.02444 0.02360 -1.59739 D128 2.54520 -0.00006 -0.00186 0.01589 0.01408 2.55927 D129 0.53046 0.00045 -0.00223 0.02934 0.02715 0.55761 D130 -3.02510 0.00058 0.01672 -0.01108 0.00565 -3.01944 D131 1.16437 0.00094 0.01232 -0.00698 0.00531 1.16967 D132 -0.93110 0.00066 0.01539 -0.00575 0.00961 -0.92149 D133 1.17838 -0.00047 0.00995 -0.01530 -0.00537 1.17301 D134 -0.91534 -0.00011 0.00554 -0.01120 -0.00572 -0.92106 D135 -3.01081 -0.00039 0.00862 -0.00997 -0.00141 -3.01222 D136 -0.90606 0.00006 0.01286 -0.01467 -0.00180 -0.90786 D137 -2.99978 0.00042 0.00845 -0.01057 -0.00215 -3.00193 D138 1.18794 0.00014 0.01153 -0.00934 0.00216 1.19010 D139 -1.23335 0.00142 -0.01581 0.03496 0.01916 -1.21419 D140 2.78135 0.00167 -0.00903 0.03087 0.02181 2.80316 D141 0.76113 0.00101 -0.01288 0.03170 0.01883 0.77996 D142 0.80784 0.00066 -0.01898 0.03592 0.01698 0.82482 D143 -1.46064 0.00091 -0.01220 0.03183 0.01963 -1.44101 D144 2.80233 0.00026 -0.01605 0.03266 0.01665 2.81898 D145 2.92479 -0.00011 -0.02240 0.02715 0.00475 2.92954 D146 0.65630 0.00013 -0.01562 0.02306 0.00740 0.66371 D147 -1.36391 -0.00052 -0.01947 0.02389 0.00442 -1.35949 D148 0.20131 0.00213 0.03308 -0.00038 0.03266 0.23397 D149 -2.92743 -0.00226 -0.03397 -0.00739 -0.04127 -2.96870 D150 2.48006 0.00229 0.03349 -0.00174 0.03166 2.51172 D151 -0.64868 -0.00210 -0.03356 -0.00875 -0.04228 -0.69095 D152 -1.75427 0.00236 0.03143 0.00413 0.03550 -1.71877 D153 1.40018 -0.00203 -0.03562 -0.00287 -0.03843 1.36175 D154 3.13308 -0.00005 0.00446 -0.01004 -0.00560 3.12749 D155 -0.01113 -0.00023 0.00103 -0.00780 -0.00677 -0.01789 D156 -0.01555 0.00021 0.00471 -0.00203 0.00268 -0.01288 D157 3.12342 0.00003 0.00129 0.00021 0.00151 3.12493 D158 -0.02165 -0.00010 -0.00259 0.00414 0.00157 -0.02008 D159 3.12263 0.00009 0.00093 0.00184 0.00278 3.12542 D160 3.13242 -0.00026 -0.00383 0.00190 -0.00192 3.13050 D161 -0.00648 -0.00007 -0.00031 -0.00040 -0.00070 -0.00719 Item Value Threshold Converged? Maximum Force 0.007585 0.002500 NO RMS Force 0.001317 0.001667 YES Maximum Displacement 0.377564 0.010000 NO RMS Displacement 0.048490 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.388905 2.898578 -0.683855 2 15 0 -1.732791 0.731048 -2.251972 3 8 0 -1.625467 1.985561 -1.210414 4 8 0 0.437707 1.854286 0.197088 5 8 0 -3.170141 0.129573 -1.856487 6 8 0 0.572089 3.073812 -1.968484 7 8 0 -0.643307 -0.292759 -1.682837 8 8 0 -2.222691 -2.219681 -0.597022 9 8 0 3.842597 -0.431155 3.723287 10 8 0 3.389000 2.170182 3.461657 11 8 0 -3.810107 -0.621827 2.321930 12 8 0 -4.450028 -3.515477 0.308365 13 8 0 -6.563922 0.841629 0.427234 14 8 0 2.653548 -0.022325 0.695139 15 8 0 -4.913934 -0.777935 -0.878437 16 8 0 -0.871090 4.123209 -0.023905 17 8 0 -1.665632 1.111219 -3.669374 18 8 0 -7.006151 -0.654207 2.038573 19 8 0 5.593688 0.783088 -0.022358 20 8 0 6.889930 -2.625910 -2.768697 21 7 0 4.602994 -1.278018 0.305463 22 7 0 6.204919 -0.957404 -1.363657 23 6 0 1.760173 2.210186 0.664944 24 6 0 -3.650159 -0.202954 -0.565172 25 6 0 3.679423 -0.772927 1.324957 26 6 0 2.302517 1.090728 1.522392 27 6 0 -2.730903 -1.166616 0.210183 28 6 0 4.271392 0.094650 2.477491 29 6 0 3.607614 1.471014 2.250972 30 6 0 -3.478233 -1.693047 1.452125 31 6 0 -4.808502 -2.339999 1.047493 32 6 0 -5.650782 -1.393137 0.181617 33 6 0 -6.460864 -0.367257 1.003154 34 6 0 5.465226 -0.387380 -0.349122 35 6 0 6.162938 -2.281997 -1.852964 36 6 0 4.470465 -2.582006 -0.137943 37 6 0 5.194833 -3.106366 -1.148337 38 1 0 0.143958 3.552984 -2.697208 39 1 0 -0.991606 -1.212718 -1.666351 40 1 0 -2.932807 -2.885468 -0.691565 41 1 0 4.560698 -0.970018 4.084754 42 1 0 3.525704 3.112874 3.290967 43 1 0 -2.992862 -0.214265 2.650494 44 1 0 -5.261189 -4.004232 0.098315 45 1 0 -6.079866 0.815883 -0.421049 46 1 0 6.852902 -0.330519 -1.826284 47 1 0 1.689310 3.125009 1.265246 48 1 0 2.417816 2.373411 -0.193732 49 1 0 -3.787160 0.716344 0.016395 50 1 0 3.253764 -1.667331 1.795934 51 1 0 1.553247 0.801647 2.273539 52 1 0 -1.855764 -0.592651 0.532894 53 1 0 5.359799 0.168674 2.426385 54 1 0 4.253041 2.025941 1.565255 55 1 0 -2.857737 -2.454562 1.942589 56 1 0 -5.384181 -2.588253 1.944905 57 1 0 -6.403480 -1.995488 -0.343358 58 1 0 3.733999 -3.166493 0.400440 59 1 0 5.072916 -4.134817 -1.456619 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1362425 0.0454019 0.0441700 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5077.0287219471 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.19240666 A.U. after 12 cycles Convg = 0.9836D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004422382 RMS 0.000801646 Step number 13 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.36D-01 RLast= 4.25D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00231 0.00428 0.00470 0.00710 0.00778 Eigenvalues --- 0.00866 0.01046 0.01272 0.01287 0.01322 Eigenvalues --- 0.01336 0.01344 0.01406 0.02056 0.02430 Eigenvalues --- 0.02463 0.02583 0.02624 0.02656 0.02666 Eigenvalues --- 0.02731 0.02791 0.02850 0.02920 0.03142 Eigenvalues --- 0.03225 0.03345 0.03429 0.03648 0.03942 Eigenvalues --- 0.04298 0.04392 0.04726 0.04884 0.04971 Eigenvalues --- 0.05052 0.05141 0.05205 0.05276 0.05319 Eigenvalues --- 0.05335 0.05400 0.05419 0.05464 0.05608 Eigenvalues --- 0.05689 0.05724 0.05821 0.05962 0.06055 Eigenvalues --- 0.06080 0.06253 0.06572 0.06635 0.07001 Eigenvalues --- 0.07023 0.07552 0.07786 0.08256 0.08664 Eigenvalues --- 0.09920 0.10023 0.10901 0.11463 0.11624 Eigenvalues --- 0.13223 0.13778 0.13852 0.13904 0.14739 Eigenvalues --- 0.15104 0.15567 0.15662 0.15684 0.15881 Eigenvalues --- 0.15999 0.16000 0.16002 0.16006 0.16009 Eigenvalues --- 0.16010 0.16025 0.16065 0.16231 0.16345 Eigenvalues --- 0.16661 0.17168 0.17797 0.18054 0.19640 Eigenvalues --- 0.19853 0.20364 0.20699 0.21529 0.21632 Eigenvalues --- 0.21918 0.22078 0.22409 0.22486 0.23014 Eigenvalues --- 0.23770 0.24272 0.24531 0.24721 0.25004 Eigenvalues --- 0.25056 0.25174 0.25397 0.25580 0.26074 Eigenvalues --- 0.26889 0.27050 0.27128 0.27356 0.27774 Eigenvalues --- 0.27983 0.33611 0.33708 0.33928 0.34037 Eigenvalues --- 0.34282 0.34304 0.34396 0.34423 0.34445 Eigenvalues --- 0.34453 0.34570 0.36442 0.37014 0.37417 Eigenvalues --- 0.37911 0.38402 0.38734 0.39028 0.41080 Eigenvalues --- 0.41402 0.41453 0.41992 0.43668 0.45787 Eigenvalues --- 0.48498 0.48805 0.50030 0.51197 0.51241 Eigenvalues --- 0.51347 0.51363 0.51400 0.51633 0.53488 Eigenvalues --- 0.55181 0.57119 0.57825 0.61028 0.62001 Eigenvalues --- 0.63094 0.67278 0.76903 0.77105 0.79920 Eigenvalues --- 0.91736 0.92933 0.93242 0.94182 0.94777 Eigenvalues --- 0.95041 0.96013 0.97392 0.98215 1.00580 Eigenvalues --- 1.029611000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.419 < 0.490 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.66669 0.22588 -0.01262 0.05537 -0.02079 DIIS coeff's: 0.04539 0.04009 Cosine: 0.744 > 0.560 Length: 1.017 GDIIS step was calculated using 7 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.07877530 RMS(Int)= 0.00103157 Iteration 2 RMS(Cart)= 0.00226297 RMS(Int)= 0.00005893 Iteration 3 RMS(Cart)= 0.00000272 RMS(Int)= 0.00005892 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005892 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.07041 0.00070 0.00107 -0.00191 -0.00084 3.06957 R2 3.01759 0.00075 0.00094 -0.00154 -0.00060 3.01699 R3 3.04972 -0.00058 0.00071 -0.00247 -0.00176 3.04796 R4 2.78230 0.00036 0.00020 -0.00050 -0.00030 2.78200 R5 3.08793 0.00146 -0.00034 0.00242 0.00207 3.09000 R6 3.03779 0.00002 -0.00025 0.00258 0.00233 3.04012 R7 3.02301 -0.00051 0.00267 -0.00845 -0.00577 3.01724 R8 2.77608 0.00036 0.00021 -0.00035 -0.00014 2.77593 R9 2.73487 0.00052 0.00068 -0.00052 0.00016 2.73503 R10 2.67814 -0.00152 0.00142 -0.00486 -0.00344 2.67470 R11 1.83600 0.00115 0.00049 0.00066 0.00115 1.83714 R12 1.85916 0.00153 -0.00226 0.00962 0.00736 1.86652 R13 2.68501 0.00012 -0.00078 0.00175 0.00097 2.68598 R14 1.84814 0.00013 -0.00115 0.00209 0.00094 1.84908 R15 2.68071 0.00148 0.00134 -0.00568 -0.00434 2.67637 R16 1.82894 -0.00030 0.00008 -0.00076 -0.00067 1.82827 R17 2.67407 -0.00203 -0.00046 -0.00286 -0.00332 2.67075 R18 1.82873 0.00008 0.00027 -0.00111 -0.00084 1.82790 R19 2.68195 -0.00037 -0.00094 0.00362 0.00267 2.68463 R20 1.83406 -0.00031 0.00003 -0.00052 -0.00048 1.83357 R21 2.71000 0.00046 -0.00042 -0.00287 -0.00328 2.70672 R22 1.83312 -0.00008 -0.00018 0.00029 0.00011 1.83323 R23 2.53795 0.00070 0.00062 0.00112 0.00174 2.53969 R24 1.84629 0.00090 0.00084 -0.00012 0.00072 1.84701 R25 2.68081 -0.00103 -0.00032 -0.00066 -0.00099 2.67982 R26 2.70334 -0.00058 -0.00048 0.00392 0.00346 2.70679 R27 2.68970 0.00056 -0.00031 0.00051 0.00026 2.68996 R28 2.70246 0.00040 0.00044 0.00107 0.00152 2.70398 R29 2.27692 -0.00023 0.00035 -0.00215 -0.00180 2.27512 R30 2.30924 -0.00009 0.00004 -0.00137 -0.00134 2.30790 R31 2.30311 -0.00009 -0.00004 -0.00069 -0.00073 2.30238 R32 2.76925 -0.00101 -0.00004 0.00051 0.00047 2.76972 R33 2.64910 0.00030 0.00028 0.00178 0.00207 2.65117 R34 2.61477 0.00074 0.00040 -0.00030 0.00010 2.61486 R35 2.60574 0.00105 0.00044 0.00091 0.00135 2.60709 R36 2.66962 0.00065 0.00066 -0.00051 0.00015 2.66977 R37 1.91496 0.00078 0.00034 0.00121 0.00154 1.91651 R38 2.85501 -0.00012 0.00008 -0.00171 -0.00163 2.85339 R39 2.07206 -0.00010 0.00026 -0.00114 -0.00088 2.07118 R40 2.06704 0.00018 -0.00005 0.00032 0.00027 2.06730 R41 2.91217 -0.00140 -0.00012 -0.00696 -0.00706 2.90511 R42 2.07190 0.00051 0.00032 -0.00032 -0.00000 2.07190 R43 2.94667 -0.00044 -0.00112 0.00805 0.00690 2.95357 R44 2.07264 -0.00029 -0.00014 0.00008 -0.00005 2.07259 R45 2.91454 -0.00017 0.00065 -0.00393 -0.00324 2.91130 R46 2.07801 -0.00001 -0.00007 0.00013 0.00006 2.07807 R47 2.91413 -0.00010 -0.00035 -0.00186 -0.00221 2.91193 R48 2.06962 0.00015 0.00034 0.00136 0.00170 2.07132 R49 2.91918 -0.00038 -0.00054 -0.00315 -0.00370 2.91548 R50 2.06380 0.00009 -0.00076 0.00490 0.00414 2.06795 R51 2.06554 0.00100 0.00132 -0.00498 -0.00366 2.06188 R52 2.89806 -0.00071 0.00078 -0.00726 -0.00653 2.89153 R53 2.07481 0.00025 0.00065 -0.00078 -0.00014 2.07467 R54 2.90042 0.00083 0.00076 0.00217 0.00291 2.90334 R55 2.06870 -0.00002 -0.00011 0.00127 0.00116 2.06986 R56 2.91752 0.00027 0.00087 -0.00045 0.00042 2.91795 R57 2.07438 0.00031 -0.00002 -0.00012 -0.00014 2.07424 R58 2.74714 0.00141 0.00065 0.00161 0.00226 2.74940 R59 2.54977 -0.00030 0.00002 -0.00106 -0.00105 2.54872 R60 2.04742 0.00073 0.00044 0.00113 0.00157 2.04899 R61 2.04196 0.00076 0.00036 0.00148 0.00184 2.04380 A1 1.77753 -0.00060 0.00121 -0.00819 -0.00697 1.77056 A2 1.82992 -0.00002 -0.00027 0.00004 -0.00022 1.82970 A3 1.94272 0.00044 -0.00045 0.00200 0.00154 1.94426 A4 1.77410 -0.00009 -0.00053 0.00085 0.00032 1.77442 A5 2.05579 0.00008 -0.00016 0.00195 0.00179 2.05757 A6 2.05048 0.00006 0.00029 0.00184 0.00212 2.05260 A7 1.76111 0.00148 0.00327 -0.00806 -0.00477 1.75634 A8 1.79245 0.00016 -0.00485 0.01220 0.00734 1.79979 A9 1.99689 -0.00044 0.00116 -0.00225 -0.00109 1.99580 A10 1.85664 -0.00339 -0.00206 -0.00174 -0.00379 1.85284 A11 1.95528 0.00128 0.00094 -0.00027 0.00069 1.95597 A12 2.06890 0.00078 0.00133 -0.00042 0.00090 2.06980 A13 2.32947 -0.00114 0.00781 -0.02155 -0.01374 2.31573 A14 2.08352 0.00009 0.00157 -0.00474 -0.00317 2.08035 A15 2.23294 -0.00442 -0.00358 -0.00017 -0.00375 2.22918 A16 1.96947 -0.00001 0.00038 -0.00272 -0.00233 1.96714 A17 1.94261 0.00108 0.00070 -0.00015 0.00055 1.94316 A18 1.87524 0.00097 0.00077 0.00603 0.00680 1.88204 A19 1.88608 0.00124 -0.00190 0.01553 0.01363 1.89971 A20 1.88450 -0.00019 -0.00007 0.00023 0.00016 1.88466 A21 1.90449 -0.00068 -0.00097 0.00373 0.00276 1.90725 A22 1.89185 0.00246 0.00370 -0.00706 -0.00336 1.88849 A23 1.88660 -0.00080 -0.00264 0.00479 0.00215 1.88875 A24 1.90963 -0.00027 -0.00148 0.00829 0.00678 1.91641 A25 2.05797 -0.00094 0.00139 -0.01198 -0.01019 2.04778 A26 2.08692 -0.00236 -0.00020 -0.00346 -0.00364 2.08328 A27 2.07990 0.00166 0.00013 0.00256 0.00271 2.08261 A28 2.10368 0.00070 0.00044 -0.00023 0.00023 2.10391 A29 2.24786 -0.00001 0.00032 0.00073 0.00105 2.24891 A30 2.00775 -0.00009 -0.00042 0.00033 -0.00009 2.00766 A31 2.02742 0.00009 0.00011 -0.00117 -0.00107 2.02635 A32 1.90634 -0.00041 -0.00002 -0.00271 -0.00273 1.90361 A33 1.89981 0.00029 -0.00027 0.00071 0.00044 1.90025 A34 1.90956 -0.00008 0.00019 -0.00049 -0.00031 1.90925 A35 1.90783 -0.00022 -0.00033 0.00126 0.00094 1.90876 A36 1.91800 0.00045 0.00107 -0.00204 -0.00097 1.91703 A37 1.92212 -0.00004 -0.00065 0.00325 0.00259 1.92471 A38 1.76703 0.00125 0.00326 -0.00938 -0.00624 1.76079 A39 1.98572 -0.00375 -0.00273 -0.00122 -0.00403 1.98169 A40 1.90594 0.00196 -0.00196 0.01334 0.01138 1.91732 A41 1.96900 0.00075 -0.00353 0.00911 0.00586 1.97487 A42 1.92251 0.00044 0.00047 0.00920 0.00965 1.93216 A43 1.90919 -0.00043 0.00427 -0.01895 -0.01473 1.89446 A44 1.90632 -0.00027 -0.00258 0.01024 0.00769 1.91400 A45 1.88419 0.00066 0.00178 -0.01167 -0.00988 1.87431 A46 1.91927 -0.00000 0.00091 -0.00026 0.00069 1.91996 A47 2.05638 -0.00161 -0.00118 -0.00061 -0.00177 2.05461 A48 1.83616 0.00112 0.00207 -0.00672 -0.00468 1.83148 A49 1.85840 0.00017 -0.00088 0.00927 0.00841 1.86681 A50 1.91390 -0.00029 -0.00054 -0.00079 -0.00133 1.91256 A51 1.83111 -0.00017 -0.00069 -0.00248 -0.00315 1.82796 A52 1.93657 0.00006 0.00040 -0.00302 -0.00264 1.93393 A53 1.97053 0.00017 -0.00080 0.00794 0.00717 1.97769 A54 1.91545 -0.00003 0.00076 -0.00190 -0.00113 1.91433 A55 1.89517 0.00026 0.00080 0.00017 0.00094 1.89611 A56 1.97250 -0.00206 -0.00632 0.00470 -0.00172 1.97078 A57 1.95829 0.00241 0.00429 -0.00859 -0.00393 1.95436 A58 1.84420 -0.00000 0.00392 0.00438 0.00826 1.85246 A59 1.90667 -0.00014 -0.00214 -0.00243 -0.00427 1.90239 A60 1.87255 0.00071 0.00471 -0.01180 -0.00725 1.86529 A61 1.90588 -0.00098 -0.00475 0.01436 0.00963 1.91551 A62 1.90512 0.00013 0.00292 -0.01425 -0.01128 1.89383 A63 1.90619 0.00055 0.00154 -0.01082 -0.00930 1.89689 A64 1.94708 0.00009 0.00067 0.00164 0.00231 1.94939 A65 1.79694 -0.00064 -0.00223 0.00439 0.00202 1.79896 A66 1.96218 -0.00008 -0.00094 0.00394 0.00297 1.96516 A67 1.94012 -0.00007 -0.00211 0.01443 0.01237 1.95249 A68 1.97715 0.00017 0.00039 0.00709 0.00745 1.98460 A69 1.96184 -0.00026 -0.00078 0.00017 -0.00057 1.96128 A70 1.95748 -0.00015 -0.00201 0.01212 0.01012 1.96760 A71 1.78563 0.00014 -0.00056 -0.00506 -0.00568 1.77995 A72 1.90551 -0.00020 0.00106 -0.00719 -0.00614 1.89937 A73 1.86566 0.00033 0.00216 -0.00982 -0.00769 1.85797 A74 1.92756 0.00044 -0.00234 0.01211 0.00975 1.93731 A75 1.85176 -0.00013 0.00063 -0.00332 -0.00268 1.84908 A76 1.96263 -0.00016 -0.00066 0.00202 0.00138 1.96401 A77 1.93039 -0.00023 0.00176 -0.00952 -0.00763 1.92275 A78 1.89933 0.00017 0.00122 -0.00309 -0.00193 1.89740 A79 1.89177 -0.00011 -0.00061 0.00134 0.00069 1.89246 A80 1.83894 -0.00095 0.00058 -0.00559 -0.00504 1.83390 A81 1.93059 0.00057 0.00337 -0.00376 -0.00044 1.93015 A82 1.94774 0.00002 -0.00165 0.00877 0.00711 1.95485 A83 1.94402 0.00059 0.00129 -0.00620 -0.00472 1.93930 A84 1.91296 -0.00019 -0.00037 -0.00404 -0.00441 1.90855 A85 1.88998 -0.00005 -0.00323 0.01028 0.00701 1.89699 A86 1.98320 -0.00048 0.00379 -0.00898 -0.00506 1.97814 A87 1.95945 0.00078 -0.00049 0.00199 0.00141 1.96086 A88 1.80787 0.00003 0.00030 0.00050 0.00078 1.80865 A89 1.97978 -0.00029 -0.00345 0.01025 0.00679 1.98656 A90 1.88344 -0.00004 -0.00058 0.00160 0.00098 1.88442 A91 1.83311 0.00003 0.00049 -0.00615 -0.00562 1.82750 A92 2.15094 -0.00007 -0.00053 0.00370 0.00316 2.15411 A93 1.99346 0.00022 -0.00089 0.00318 0.00228 1.99574 A94 2.13707 -0.00022 0.00157 -0.00972 -0.00814 2.12892 A95 2.15118 -0.00123 -0.00031 -0.00060 -0.00089 2.15028 A96 2.13686 0.00172 0.00092 0.00065 0.00158 2.13844 A97 1.99420 -0.00045 -0.00038 -0.00066 -0.00102 1.99318 A98 2.10262 0.00009 0.00003 0.00066 0.00068 2.10330 A99 2.21607 -0.00004 0.00013 0.00043 0.00056 2.21663 A100 1.96450 -0.00005 -0.00016 -0.00110 -0.00126 1.96324 A101 2.15891 -0.00025 0.00002 0.00003 0.00005 2.15895 A102 1.99793 0.00014 0.00039 -0.00411 -0.00372 1.99421 A103 2.12631 0.00011 -0.00042 0.00412 0.00369 2.13001 A104 2.09452 0.00009 -0.00003 0.00095 0.00093 2.09545 A105 2.06756 -0.00011 0.00006 -0.00213 -0.00207 2.06548 A106 2.12111 0.00002 -0.00004 0.00117 0.00113 2.12223 D1 -1.19960 -0.00136 0.02081 -0.07552 -0.05470 -1.25430 D2 0.64357 -0.00166 0.02059 -0.07733 -0.05674 0.58683 D3 2.87787 -0.00131 0.02048 -0.07373 -0.05325 2.82462 D4 2.95285 0.00056 -0.01454 0.04779 0.03325 2.98610 D5 1.06628 0.00077 -0.01448 0.04985 0.03538 1.10166 D6 -1.20065 0.00072 -0.01430 0.04528 0.03098 -1.16967 D7 1.10415 0.00079 -0.00857 0.02929 0.02072 1.12487 D8 2.94986 0.00011 -0.00750 0.02078 0.01328 2.96314 D9 -1.06308 0.00019 -0.00795 0.02540 0.01745 -1.04563 D10 2.84187 -0.00144 -0.01056 0.02802 0.01747 2.85933 D11 0.92653 0.00166 -0.00797 0.02887 0.02090 0.94744 D12 -1.33891 0.00083 -0.00669 0.02143 0.01473 -1.32418 D13 -0.87788 0.00057 0.00553 -0.00806 -0.00254 -0.88042 D14 0.98711 0.00030 0.00088 0.00168 0.00256 0.98967 D15 -3.00965 -0.00041 0.00169 -0.00045 0.00125 -3.00840 D16 2.36859 -0.00161 0.02855 -0.10144 -0.07290 2.29569 D17 0.52613 -0.00221 0.02739 -0.09659 -0.06919 0.45694 D18 -1.69423 -0.00152 0.02690 -0.09432 -0.06741 -1.76164 D19 3.09627 -0.00046 0.00554 -0.02159 -0.01605 3.08023 D20 1.01438 -0.00013 0.00611 -0.02195 -0.01584 0.99854 D21 -1.08678 -0.00021 0.00695 -0.02604 -0.01909 -1.10587 D22 -3.06099 0.00274 0.00016 0.04159 0.04164 -3.01935 D23 -0.94383 0.00257 -0.00338 0.04596 0.04273 -0.90110 D24 1.19448 0.00087 -0.00119 0.03052 0.02930 1.22378 D25 -1.37217 0.00061 -0.06189 0.11870 0.05681 -1.31536 D26 0.79319 0.00071 -0.06586 0.11233 0.04672 0.83991 D27 2.86844 0.00084 -0.06609 0.12775 0.06139 2.92983 D28 1.73432 0.00039 -0.01682 0.06347 0.04665 1.78097 D29 -2.59643 -0.00001 -0.01707 0.05573 0.03864 -2.55779 D30 -0.44475 0.00034 -0.01822 0.06758 0.04937 -0.39538 D31 -1.74848 -0.00012 0.02518 -0.08423 -0.05908 -1.80756 D32 2.52114 -0.00024 0.02619 -0.08258 -0.05637 2.46477 D33 0.41832 -0.00037 0.02539 -0.07867 -0.05325 0.36507 D34 -1.11064 -0.00031 0.01103 -0.04381 -0.03273 -1.14337 D35 3.07997 -0.00020 0.00981 -0.03703 -0.02729 3.05269 D36 1.01473 0.00011 0.01048 -0.03769 -0.02720 0.98753 D37 3.05325 -0.00017 -0.00856 0.02915 0.02054 3.07379 D38 -1.12702 0.00027 -0.00473 0.01635 0.01168 -1.11535 D39 0.97836 0.00061 -0.00758 0.03271 0.02512 1.00349 D40 -3.08651 0.00145 -0.00612 0.03931 0.03327 -3.05324 D41 -0.00655 0.00040 0.00782 -0.01207 -0.00433 -0.01088 D42 -2.50420 0.00159 0.00572 0.02232 0.02804 -2.47616 D43 -0.24850 -0.00018 0.00375 0.02040 0.02410 -0.22440 D44 1.77232 0.00039 0.00421 0.02476 0.02894 1.80126 D45 2.67141 0.00021 -0.00167 0.00337 0.00166 2.67307 D46 0.55047 0.00026 -0.00005 -0.00420 -0.00430 0.54616 D47 -1.49293 0.00002 -0.00080 -0.00150 -0.00234 -1.49528 D48 3.01336 -0.00253 0.00000 -0.00262 -0.00262 3.01074 D49 0.88452 0.00080 0.00300 0.00012 0.00317 0.88769 D50 -1.25436 0.00049 -0.00038 0.01147 0.01101 -1.24335 D51 -0.82417 0.00017 0.00975 -0.01925 -0.00962 -0.83378 D52 1.45183 0.00004 0.00781 -0.01102 -0.00328 1.44855 D53 -2.86294 0.00044 0.00834 -0.01705 -0.00878 -2.87173 D54 1.24715 -0.00026 0.00127 -0.01069 -0.00949 1.23766 D55 -0.90984 0.00032 0.00180 -0.00312 -0.00125 -0.91109 D56 -2.97649 0.00021 0.00214 -0.00957 -0.00744 -2.98393 D57 -1.72498 -0.00032 -0.00163 -0.00321 -0.00490 -1.72988 D58 2.40122 0.00025 -0.00109 0.00436 0.00334 2.40455 D59 0.33456 0.00015 -0.00076 -0.00209 -0.00285 0.33171 D60 0.13676 -0.00078 -0.00580 0.01698 0.01115 0.14791 D61 -3.05078 0.00034 0.00136 0.00248 0.00382 -3.04696 D62 3.10655 -0.00062 -0.00291 0.00967 0.00674 3.11329 D63 -0.08100 0.00050 0.00425 -0.00484 -0.00059 -0.08159 D64 3.04173 -0.00041 0.00092 -0.00668 -0.00579 3.03595 D65 -0.10825 -0.00029 0.00057 -0.00302 -0.00248 -0.11073 D66 0.07127 -0.00018 -0.00196 0.00119 -0.00077 0.07050 D67 -3.07872 -0.00006 -0.00231 0.00486 0.00255 -3.07617 D68 -3.13603 0.00049 0.00256 -0.00620 -0.00367 -3.13970 D69 0.05109 -0.00053 -0.00454 0.00821 0.00367 0.05476 D70 -0.01445 0.00046 0.00348 -0.01313 -0.00967 -0.02412 D71 -3.11051 -0.00056 -0.00361 0.00128 -0.00233 -3.11284 D72 3.13794 0.00011 0.00016 0.00013 0.00028 3.13822 D73 -0.00479 0.00016 0.00205 -0.00685 -0.00480 -0.00960 D74 0.01654 0.00014 -0.00077 0.00711 0.00633 0.02287 D75 -3.12619 0.00019 0.00112 0.00013 0.00124 -3.12495 D76 1.26838 0.00002 0.00918 -0.03165 -0.02249 1.24589 D77 -2.97991 -0.00027 0.00747 -0.03040 -0.02290 -3.00281 D78 -0.86312 0.00015 0.00853 -0.02615 -0.01763 -0.88074 D79 -2.93789 0.00000 0.00864 -0.03164 -0.02302 -2.96091 D80 -0.90300 -0.00029 0.00694 -0.03039 -0.02343 -0.92643 D81 1.21380 0.00013 0.00799 -0.02615 -0.01816 1.19564 D82 -0.82657 0.00010 0.00830 -0.02811 -0.01983 -0.84640 D83 1.20833 -0.00020 0.00660 -0.02687 -0.02024 1.18809 D84 -2.95806 0.00023 0.00765 -0.02262 -0.01497 -2.97303 D85 -0.73912 0.00107 -0.00939 0.00039 -0.00912 -0.74824 D86 -2.93251 -0.00047 -0.00967 0.01009 0.00054 -2.93197 D87 1.28668 0.00037 -0.00548 0.00097 -0.00453 1.28214 D88 1.26122 0.00069 -0.00942 -0.00625 -0.01583 1.24539 D89 -0.93217 -0.00085 -0.00970 0.00345 -0.00616 -0.93834 D90 -2.99617 -0.00001 -0.00550 -0.00567 -0.01124 -3.00741 D91 -2.87564 0.00147 -0.00811 -0.00193 -0.01017 -2.88581 D92 1.21415 -0.00007 -0.00839 0.00777 -0.00051 1.21364 D93 -0.84984 0.00077 -0.00420 -0.00135 -0.00558 -0.85542 D94 1.87161 0.00030 -0.00423 -0.04325 -0.04746 1.82415 D95 -0.15195 -0.00006 -0.00613 -0.02704 -0.03314 -0.18510 D96 -2.24135 0.00046 -0.00187 -0.04886 -0.05070 -2.29205 D97 -2.24351 -0.00071 -0.00699 -0.03983 -0.04681 -2.29033 D98 2.01611 -0.00107 -0.00888 -0.02362 -0.03250 1.98361 D99 -0.07329 -0.00055 -0.00462 -0.04545 -0.05005 -0.12334 D100 -0.18869 -0.00012 -0.00574 -0.04187 -0.04760 -0.23629 D101 -2.21225 -0.00048 -0.00764 -0.02566 -0.03329 -2.24554 D102 1.98154 0.00003 -0.00338 -0.04749 -0.05084 1.93070 D103 -2.73532 -0.00032 -0.00345 -0.01043 -0.01386 -2.74919 D104 -0.61931 -0.00045 -0.00456 -0.00979 -0.01434 -0.63365 D105 1.35300 -0.00010 -0.00195 -0.02600 -0.02792 1.32508 D106 1.46445 0.00005 -0.00193 -0.01221 -0.01413 1.45032 D107 -2.70272 -0.00009 -0.00303 -0.01157 -0.01461 -2.71733 D108 -0.73041 0.00027 -0.00042 -0.02778 -0.02819 -0.75859 D109 -0.66380 -0.00021 -0.00296 -0.01517 -0.01813 -0.68193 D110 1.45222 -0.00035 -0.00407 -0.01453 -0.01860 1.43361 D111 -2.85866 0.00001 -0.00146 -0.03074 -0.03218 -2.89084 D112 3.00323 0.00098 0.01041 0.01225 0.02261 3.02584 D113 -1.23539 0.00095 0.01084 0.00977 0.02057 -1.21481 D114 0.84091 0.00078 0.01194 0.00381 0.01571 0.85662 D115 -1.07839 -0.00005 0.00396 0.01026 0.01433 -1.06406 D116 0.96618 -0.00008 0.00440 0.00777 0.01229 0.97847 D117 3.04247 -0.00025 0.00550 0.00181 0.00743 3.04990 D118 0.96464 0.00017 0.00579 0.00287 0.00863 0.97327 D119 3.00921 0.00013 0.00622 0.00039 0.00659 3.01580 D120 -1.19768 -0.00003 0.00732 -0.00557 0.00172 -1.19596 D121 0.55842 0.00030 0.00277 0.04743 0.05020 0.60862 D122 -1.56810 0.00015 0.00305 0.04201 0.04511 -1.52300 D123 2.71341 0.00018 0.00127 0.05593 0.05719 2.77060 D124 2.58122 0.00036 0.00566 0.02877 0.03446 2.61568 D125 0.45469 0.00021 0.00594 0.02334 0.02936 0.48405 D126 -1.54697 0.00024 0.00416 0.03727 0.04145 -1.50553 D127 -1.59739 -0.00015 0.00230 0.04315 0.04545 -1.55193 D128 2.55927 -0.00030 0.00258 0.03772 0.04035 2.59963 D129 0.55761 -0.00027 0.00079 0.05164 0.05244 0.61005 D130 -3.01944 0.00083 0.01302 -0.03685 -0.02380 -3.04324 D131 1.16967 0.00040 0.00786 -0.02554 -0.01769 1.15198 D132 -0.92149 0.00021 0.01121 -0.03178 -0.02057 -0.94205 D133 1.17301 0.00051 0.01446 -0.04418 -0.02972 1.14329 D134 -0.92106 0.00008 0.00930 -0.03288 -0.02362 -0.94467 D135 -3.01222 -0.00011 0.01265 -0.03911 -0.02649 -3.03871 D136 -0.90786 0.00051 0.01230 -0.03561 -0.02331 -0.93117 D137 -3.00193 0.00007 0.00713 -0.02430 -0.01720 -3.01913 D138 1.19010 -0.00011 0.01048 -0.03054 -0.02008 1.17002 D139 -1.21419 0.00062 -0.02060 0.05515 0.03458 -1.17962 D140 2.80316 0.00021 -0.02016 0.05111 0.03094 2.83410 D141 0.77996 0.00036 -0.01847 0.05181 0.03335 0.81332 D142 0.82482 0.00017 -0.01686 0.04202 0.02517 0.84999 D143 -1.44101 -0.00024 -0.01642 0.03797 0.02153 -1.41948 D144 2.81898 -0.00009 -0.01473 0.03867 0.02394 2.84292 D145 2.92954 0.00026 -0.01854 0.03988 0.02134 2.95088 D146 0.66371 -0.00014 -0.01811 0.03584 0.01771 0.68141 D147 -1.35949 0.00001 -0.01641 0.03654 0.02012 -1.33937 D148 0.23397 0.00086 -0.00580 0.01075 0.00487 0.23884 D149 -2.96870 -0.00018 0.00799 -0.03964 -0.03168 -3.00038 D150 2.51172 0.00063 -0.00400 0.00914 0.00518 2.51690 D151 -0.69095 -0.00040 0.00978 -0.04124 -0.03137 -0.72233 D152 -1.71877 0.00045 -0.00620 0.01264 0.00640 -1.71237 D153 1.36175 -0.00058 0.00758 -0.03775 -0.03015 1.33160 D154 3.12749 0.00027 0.00282 -0.00541 -0.00260 3.12489 D155 -0.01789 0.00002 0.00221 -0.00792 -0.00572 -0.02362 D156 -0.01288 0.00020 0.00078 0.00211 0.00289 -0.00999 D157 3.12493 -0.00005 0.00017 -0.00040 -0.00023 3.12469 D158 -0.02008 -0.00017 -0.00073 0.00023 -0.00050 -0.02058 D159 3.12542 0.00009 -0.00010 0.00283 0.00274 3.12815 D160 3.13050 -0.00030 -0.00036 -0.00366 -0.00403 3.12647 D161 -0.00719 -0.00004 0.00027 -0.00106 -0.00079 -0.00798 Item Value Threshold Converged? Maximum Force 0.004422 0.002500 NO RMS Force 0.000802 0.001667 YES Maximum Displacement 0.331564 0.010000 NO RMS Displacement 0.078404 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.385489 2.962990 -0.511600 2 15 0 -1.779919 0.942743 -2.210905 3 8 0 -1.644822 2.095063 -1.058667 4 8 0 0.435121 1.856555 0.295418 5 8 0 -3.206895 0.306102 -1.828082 6 8 0 0.553520 3.187694 -1.803592 7 8 0 -0.682677 -0.133261 -1.777804 8 8 0 -2.151821 -2.096952 -0.791276 9 8 0 3.716015 -0.663465 3.683084 10 8 0 3.419342 1.973175 3.562930 11 8 0 -3.735735 -0.799383 2.281704 12 8 0 -4.259047 -3.520124 0.018949 13 8 0 -6.564706 0.705024 0.584689 14 8 0 2.605341 -0.068369 0.700728 15 8 0 -4.890253 -0.738258 -0.897381 16 8 0 -0.834750 4.158077 0.221354 17 8 0 -1.756008 1.456381 -3.586932 18 8 0 -6.918065 -0.949607 2.059605 19 8 0 5.555087 0.752318 0.056871 20 8 0 6.840938 -2.460603 -2.922869 21 7 0 4.547566 -1.319174 0.230295 22 7 0 6.159620 -0.891409 -1.405773 23 6 0 1.755971 2.179237 0.791357 24 6 0 -3.641614 -0.144565 -0.558732 25 6 0 3.619820 -0.875981 1.274838 26 6 0 2.283386 1.009556 1.587359 27 6 0 -2.667071 -1.126998 0.110924 28 6 0 4.212999 -0.088821 2.487835 29 6 0 3.600877 1.317842 2.323981 30 6 0 -3.363772 -1.778001 1.321401 31 6 0 -4.665482 -2.451336 0.881551 32 6 0 -5.572092 -1.465005 0.129441 33 6 0 -6.393156 -0.541918 1.055746 34 6 0 5.417932 -0.388568 -0.356785 35 6 0 6.110947 -2.177026 -1.989530 36 6 0 4.410235 -2.588090 -0.304206 37 6 0 5.135447 -3.043728 -1.346091 38 1 0 0.123922 3.724379 -2.491006 39 1 0 -1.056192 -1.047633 -1.778438 40 1 0 -2.856884 -2.754286 -0.959334 41 1 0 4.403967 -1.222493 4.070670 42 1 0 3.639927 2.907157 3.441886 43 1 0 -2.935822 -0.395753 2.654099 44 1 0 -5.050126 -4.018875 -0.239009 45 1 0 -6.107011 0.772057 -0.276312 46 1 0 6.812158 -0.236483 -1.822680 47 1 0 1.685564 3.058931 1.441313 48 1 0 2.420970 2.383826 -0.052853 49 1 0 -3.788240 0.711630 0.110245 50 1 0 3.183021 -1.798946 1.675140 51 1 0 1.532318 0.696017 2.326855 52 1 0 -1.806414 -0.539456 0.450753 53 1 0 5.306903 -0.061171 2.476708 54 1 0 4.261254 1.865650 1.649960 55 1 0 -2.699625 -2.546010 1.738998 56 1 0 -5.201042 -2.817323 1.764137 57 1 0 -6.322820 -2.046990 -0.420578 58 1 0 3.665200 -3.201484 0.190095 59 1 0 5.008529 -4.047175 -1.729107 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1347506 0.0461987 0.0448257 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5091.4918183361 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.19320172 A.U. after 12 cycles Convg = 0.9810D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003615817 RMS 0.000843599 Step number 14 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.39D-01 RLast= 3.61D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00233 0.00365 0.00465 0.00756 0.00830 Eigenvalues --- 0.00871 0.00938 0.01225 0.01283 0.01322 Eigenvalues --- 0.01336 0.01345 0.01409 0.02060 0.02210 Eigenvalues --- 0.02459 0.02584 0.02610 0.02656 0.02668 Eigenvalues --- 0.02727 0.02751 0.02830 0.02859 0.03080 Eigenvalues --- 0.03190 0.03300 0.03581 0.03637 0.04040 Eigenvalues --- 0.04247 0.04317 0.04683 0.04949 0.05032 Eigenvalues --- 0.05066 0.05147 0.05204 0.05276 0.05323 Eigenvalues --- 0.05370 0.05405 0.05427 0.05471 0.05656 Eigenvalues --- 0.05688 0.05745 0.05822 0.06043 0.06079 Eigenvalues --- 0.06244 0.06357 0.06602 0.06769 0.06997 Eigenvalues --- 0.07175 0.07655 0.07895 0.08256 0.08689 Eigenvalues --- 0.09863 0.09963 0.10812 0.11604 0.12714 Eigenvalues --- 0.13316 0.13746 0.13833 0.14083 0.14759 Eigenvalues --- 0.15125 0.15609 0.15640 0.15681 0.15869 Eigenvalues --- 0.15998 0.15999 0.16002 0.16007 0.16010 Eigenvalues --- 0.16013 0.16044 0.16146 0.16251 0.16344 Eigenvalues --- 0.16885 0.17449 0.17786 0.18451 0.19660 Eigenvalues --- 0.20131 0.20452 0.20893 0.21510 0.21897 Eigenvalues --- 0.21916 0.22097 0.22405 0.22463 0.23014 Eigenvalues --- 0.23781 0.24413 0.24525 0.24693 0.25003 Eigenvalues --- 0.25040 0.25374 0.25556 0.25961 0.26145 Eigenvalues --- 0.26873 0.27067 0.27153 0.27428 0.27956 Eigenvalues --- 0.30292 0.33606 0.33923 0.33950 0.34100 Eigenvalues --- 0.34281 0.34304 0.34415 0.34435 0.34447 Eigenvalues --- 0.34498 0.34766 0.36436 0.37169 0.37405 Eigenvalues --- 0.38243 0.38463 0.38981 0.40383 0.41028 Eigenvalues --- 0.41428 0.41559 0.43090 0.43695 0.46023 Eigenvalues --- 0.48499 0.48781 0.50271 0.51196 0.51250 Eigenvalues --- 0.51352 0.51363 0.51410 0.52074 0.53057 Eigenvalues --- 0.55211 0.57055 0.58049 0.61045 0.61998 Eigenvalues --- 0.63053 0.67305 0.76635 0.77108 0.79704 Eigenvalues --- 0.91709 0.92977 0.93476 0.94089 0.94610 Eigenvalues --- 0.94965 0.96031 0.97357 0.98231 1.00580 Eigenvalues --- 1.030101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.81356 0.21724 0.00713 -0.02317 0.08685 DIIS coeff's: -0.14508 0.04984 0.26498 -0.32405 0.00497 DIIS coeff's: -0.02591 0.09335 -0.02717 0.00748 Cosine: 0.669 > 0.000 Length: 1.484 GDIIS step was calculated using 14 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.06370125 RMS(Int)= 0.00120776 Iteration 2 RMS(Cart)= 0.00266752 RMS(Int)= 0.00010430 Iteration 3 RMS(Cart)= 0.00000476 RMS(Int)= 0.00010428 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010428 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06957 0.00112 0.00241 -0.00158 0.00083 3.07040 R2 3.01699 0.00136 0.00219 -0.00108 0.00111 3.01810 R3 3.04796 0.00005 0.00331 -0.00341 -0.00010 3.04786 R4 2.78200 0.00067 0.00020 -0.00003 0.00017 2.78217 R5 3.09000 0.00190 0.00258 0.00195 0.00453 3.09454 R6 3.04012 0.00315 0.00210 0.00330 0.00540 3.04553 R7 3.01724 -0.00090 0.00305 -0.00813 -0.00507 3.01216 R8 2.77593 0.00076 -0.00007 0.00027 0.00020 2.77613 R9 2.73503 0.00071 0.00227 -0.00054 0.00172 2.73675 R10 2.67470 0.00181 0.00204 -0.00227 -0.00022 2.67448 R11 1.83714 0.00072 0.00043 0.00104 0.00147 1.83862 R12 1.86652 0.00098 0.00013 0.00806 0.00819 1.87471 R13 2.68598 -0.00016 -0.00017 0.00149 0.00132 2.68730 R14 1.84908 -0.00008 0.00037 0.00068 0.00105 1.85013 R15 2.67637 0.00362 0.00090 0.00126 0.00215 2.67852 R16 1.82827 -0.00033 -0.00007 -0.00087 -0.00094 1.82733 R17 2.67075 -0.00121 0.00086 -0.00502 -0.00417 2.66658 R18 1.82790 0.00036 -0.00006 -0.00030 -0.00036 1.82754 R19 2.68463 -0.00167 -0.00034 0.00106 0.00073 2.68535 R20 1.83357 -0.00007 0.00021 -0.00079 -0.00058 1.83300 R21 2.70672 0.00168 0.00083 0.00044 0.00127 2.70799 R22 1.83323 0.00025 0.00012 0.00030 0.00042 1.83365 R23 2.53969 -0.00032 0.00052 0.00051 0.00103 2.54072 R24 1.84701 0.00043 0.00084 0.00001 0.00085 1.84786 R25 2.67982 -0.00077 0.00074 -0.00226 -0.00180 2.67802 R26 2.70679 -0.00099 0.00072 0.00153 0.00215 2.70895 R27 2.68996 0.00198 0.00228 -0.00108 0.00118 2.69114 R28 2.70398 0.00078 0.00109 -0.00126 -0.00025 2.70373 R29 2.27512 0.00132 0.00030 -0.00061 -0.00031 2.27480 R30 2.30790 0.00046 0.00061 -0.00143 -0.00082 2.30708 R31 2.30238 0.00024 -0.00026 -0.00029 -0.00055 2.30184 R32 2.76972 0.00016 0.00146 0.00094 0.00240 2.77212 R33 2.65117 0.00034 -0.00014 0.00204 0.00191 2.65307 R34 2.61486 0.00088 -0.00037 0.00141 0.00106 2.61592 R35 2.60709 0.00042 -0.00041 0.00146 0.00103 2.60812 R36 2.66977 0.00046 0.00142 -0.00064 0.00077 2.67054 R37 1.91651 0.00012 0.00011 0.00104 0.00115 1.91766 R38 2.85339 0.00010 0.00044 -0.00131 -0.00087 2.85252 R39 2.07118 0.00008 -0.00006 -0.00072 -0.00078 2.07039 R40 2.06730 0.00018 -0.00019 0.00064 0.00045 2.06776 R41 2.90511 0.00269 0.00171 -0.00202 -0.00037 2.90474 R42 2.07190 0.00061 -0.00032 0.00104 0.00071 2.07261 R43 2.95357 -0.00173 -0.00072 0.00237 0.00155 2.95512 R44 2.07259 -0.00053 -0.00027 -0.00092 -0.00119 2.07140 R45 2.91130 0.00007 0.00003 -0.00299 -0.00271 2.90859 R46 2.07807 -0.00004 -0.00026 -0.00003 -0.00029 2.07778 R47 2.91193 0.00179 0.00034 0.00394 0.00437 2.91630 R48 2.07132 -0.00072 -0.00107 0.00057 -0.00050 2.07082 R49 2.91548 0.00034 -0.00127 -0.00122 -0.00229 2.91319 R50 2.06795 -0.00124 -0.00090 0.00254 0.00165 2.06959 R51 2.06188 0.00184 -0.00002 -0.00074 -0.00077 2.06111 R52 2.89153 0.00297 0.00219 -0.00058 0.00162 2.89315 R53 2.07467 0.00025 -0.00029 0.00007 -0.00022 2.07445 R54 2.90334 -0.00053 -0.00093 0.00292 0.00205 2.90538 R55 2.06986 -0.00045 -0.00011 0.00008 -0.00003 2.06983 R56 2.91795 -0.00017 0.00220 -0.00310 -0.00090 2.91705 R57 2.07424 0.00042 -0.00030 0.00103 0.00073 2.07497 R58 2.74940 0.00044 0.00001 0.00173 0.00173 2.75113 R59 2.54872 0.00005 0.00045 -0.00131 -0.00085 2.54787 R60 2.04899 0.00019 0.00033 0.00091 0.00123 2.05022 R61 2.04380 0.00009 0.00022 0.00116 0.00137 2.04518 A1 1.77056 0.00018 0.00027 -0.00553 -0.00498 1.76558 A2 1.82970 0.00014 -0.00014 0.00080 0.00101 1.83071 A3 1.94426 0.00048 -0.00032 0.00376 0.00340 1.94766 A4 1.77442 -0.00018 -0.00008 -0.00009 0.00007 1.77448 A5 2.05757 -0.00029 -0.00016 0.00026 0.00002 2.05759 A6 2.05260 -0.00027 -0.00011 -0.00009 -0.00026 2.05235 A7 1.75634 0.00012 -0.00090 -0.00452 -0.00527 1.75107 A8 1.79979 -0.00073 -0.00089 0.00733 0.00655 1.80634 A9 1.99580 -0.00047 -0.00032 -0.00438 -0.00481 1.99099 A10 1.85284 0.00170 0.00196 0.00389 0.00609 1.85893 A11 1.95597 -0.00008 -0.00072 0.00114 0.00040 1.95637 A12 2.06980 -0.00039 0.00045 -0.00305 -0.00262 2.06718 A13 2.31573 -0.00042 0.00060 -0.01694 -0.01633 2.29940 A14 2.08035 -0.00021 -0.00281 -0.00211 -0.00492 2.07542 A15 2.22918 0.00250 0.00128 0.00539 0.00667 2.23585 A16 1.96714 0.00027 -0.00181 -0.00022 -0.00203 1.96511 A17 1.94316 0.00172 0.00017 0.00795 0.00812 1.95128 A18 1.88204 -0.00092 -0.00077 0.00353 0.00276 1.88480 A19 1.89971 -0.00030 -0.00199 0.01346 0.01148 1.91119 A20 1.88466 -0.00016 0.00013 -0.00107 -0.00094 1.88372 A21 1.90725 -0.00101 0.00022 -0.00171 -0.00149 1.90575 A22 1.88849 0.00319 0.00057 0.00798 0.00855 1.89704 A23 1.88875 -0.00141 -0.00149 -0.00009 -0.00158 1.88717 A24 1.91641 -0.00110 0.00083 0.00495 0.00503 1.92144 A25 2.04778 0.00088 0.00487 -0.01267 -0.00809 2.03969 A26 2.08328 0.00042 0.00106 0.00171 0.00269 2.08597 A27 2.08261 -0.00038 -0.00128 -0.00055 -0.00187 2.08074 A28 2.10391 -0.00003 -0.00024 -0.00084 -0.00108 2.10283 A29 2.24891 -0.00002 0.00006 0.00071 0.00075 2.24966 A30 2.00766 -0.00011 0.00049 -0.00079 -0.00029 2.00737 A31 2.02635 0.00013 -0.00054 -0.00002 -0.00055 2.02580 A32 1.90361 0.00019 0.00014 -0.00173 -0.00159 1.90202 A33 1.90025 0.00020 -0.00075 0.00209 0.00133 1.90158 A34 1.90925 -0.00035 0.00001 -0.00183 -0.00182 1.90743 A35 1.90876 -0.00051 -0.00019 -0.00163 -0.00182 1.90695 A36 1.91703 0.00058 0.00038 0.00183 0.00223 1.91926 A37 1.92471 -0.00012 0.00038 0.00123 0.00163 1.92634 A38 1.76079 0.00146 -0.00037 0.00137 0.00101 1.76180 A39 1.98169 0.00118 0.00319 0.00639 0.00973 1.99142 A40 1.91732 -0.00182 -0.00362 0.00451 0.00087 1.91819 A41 1.97487 -0.00112 0.00152 -0.00358 -0.00237 1.97250 A42 1.93216 -0.00122 -0.00336 0.00226 -0.00104 1.93112 A43 1.89446 0.00134 0.00218 -0.00967 -0.00750 1.88696 A44 1.91400 -0.00160 -0.00071 0.00261 0.00202 1.91603 A45 1.87431 0.00172 0.00080 -0.00575 -0.00527 1.86904 A46 1.91996 -0.00008 -0.00025 0.00048 0.00046 1.92042 A47 2.05461 -0.00037 0.00221 -0.00194 0.00036 2.05497 A48 1.83148 0.00126 -0.00106 0.00008 -0.00108 1.83040 A49 1.86681 -0.00096 -0.00146 0.00494 0.00378 1.87059 A50 1.91256 -0.00032 0.00075 -0.00319 -0.00244 1.91012 A51 1.82796 0.00019 -0.00125 -0.00046 -0.00164 1.82632 A52 1.93393 0.00006 0.00126 -0.00572 -0.00453 1.92940 A53 1.97769 -0.00053 -0.00072 0.00367 0.00308 1.98077 A54 1.91433 0.00027 -0.00020 0.00092 0.00073 1.91506 A55 1.89611 0.00034 0.00016 0.00450 0.00452 1.90063 A56 1.97078 -0.00067 0.00359 -0.00216 0.00136 1.97214 A57 1.95436 0.00145 0.00019 0.00039 0.00069 1.95504 A58 1.85246 -0.00072 -0.00466 0.00095 -0.00370 1.84876 A59 1.90239 -0.00026 -0.00000 0.00350 0.00344 1.90584 A60 1.86529 0.00126 0.00161 -0.00242 -0.00066 1.86463 A61 1.91551 -0.00111 -0.00101 -0.00051 -0.00153 1.91398 A62 1.89383 0.00041 0.00128 -0.00842 -0.00695 1.88688 A63 1.89689 0.00116 0.00009 -0.00324 -0.00325 1.89364 A64 1.94939 -0.00024 0.00042 0.00257 0.00301 1.95240 A65 1.79896 -0.00114 -0.00353 0.00407 0.00028 1.79923 A66 1.96516 0.00025 0.00176 -0.00246 -0.00081 1.96434 A67 1.95249 -0.00044 -0.00022 0.00707 0.00699 1.95948 A68 1.98460 -0.00033 -0.00038 0.00086 0.00034 1.98495 A69 1.96128 0.00026 0.00187 0.00059 0.00245 1.96372 A70 1.96760 -0.00070 0.00037 0.00037 0.00079 1.96839 A71 1.77995 -0.00011 -0.00284 -0.00070 -0.00345 1.77650 A72 1.89937 0.00013 0.00130 -0.00458 -0.00314 1.89622 A73 1.85797 0.00089 -0.00062 0.00342 0.00269 1.86065 A74 1.93731 -0.00117 -0.00131 0.00580 0.00462 1.94192 A75 1.84908 0.00030 -0.00043 -0.00667 -0.00722 1.84186 A76 1.96401 -0.00012 -0.00093 -0.00277 -0.00368 1.96033 A77 1.92275 0.00094 0.00109 0.00592 0.00706 1.92982 A78 1.89740 0.00046 0.00018 -0.00062 -0.00041 1.89699 A79 1.89246 -0.00037 0.00130 -0.00167 -0.00032 1.89213 A80 1.83390 0.00142 0.00125 0.00699 0.00827 1.84217 A81 1.93015 -0.00003 -0.00021 0.00317 0.00311 1.93326 A82 1.95485 -0.00142 -0.00326 -0.00336 -0.00667 1.94818 A83 1.93930 -0.00061 0.00313 -0.00145 0.00163 1.94093 A84 1.90855 0.00065 0.00197 -0.00780 -0.00567 1.90288 A85 1.89699 0.00000 -0.00297 0.00228 -0.00063 1.89636 A86 1.97814 0.00070 -0.00014 -0.00017 -0.00037 1.97777 A87 1.96086 -0.00018 0.00451 -0.00588 -0.00141 1.95945 A88 1.80865 0.00048 0.00416 0.00092 0.00516 1.81381 A89 1.98656 -0.00075 -0.00440 0.00281 -0.00156 1.98500 A90 1.88442 -0.00043 -0.00335 0.00225 -0.00106 1.88336 A91 1.82750 0.00026 -0.00033 0.00040 -0.00003 1.82747 A92 2.15411 -0.00077 -0.00006 0.00192 0.00181 2.15592 A93 1.99574 -0.00057 0.00354 -0.00112 0.00238 1.99812 A94 2.12892 0.00140 -0.00407 -0.00094 -0.00505 2.12388 A95 2.15028 -0.00023 0.00065 -0.00078 -0.00017 2.15011 A96 2.13844 0.00032 -0.00079 0.00154 0.00072 2.13916 A97 1.99318 -0.00003 0.00031 0.00006 0.00035 1.99352 A98 2.10330 -0.00002 -0.00040 0.00071 0.00032 2.10362 A99 2.21663 -0.00011 0.00082 -0.00029 0.00054 2.21717 A100 1.96324 0.00013 -0.00042 -0.00042 -0.00086 1.96238 A101 2.15895 0.00008 0.00033 0.00096 0.00132 2.16028 A102 1.99421 0.00046 0.00021 -0.00125 -0.00105 1.99316 A103 2.13001 -0.00054 -0.00055 0.00031 -0.00026 2.12975 A104 2.09545 -0.00009 -0.00006 0.00033 0.00027 2.09572 A105 2.06548 0.00013 0.00024 -0.00115 -0.00092 2.06456 A106 2.12223 -0.00004 -0.00018 0.00078 0.00059 2.12282 D1 -1.25430 -0.00126 -0.00018 -0.07132 -0.07136 -1.32566 D2 0.58683 -0.00136 0.00052 -0.07302 -0.07265 0.51418 D3 2.82462 -0.00129 0.00012 -0.07015 -0.07004 2.75458 D4 2.98610 0.00066 0.00185 0.04380 0.04538 3.03147 D5 1.10166 0.00051 0.00089 0.04454 0.04569 1.14735 D6 -1.16967 0.00124 0.00140 0.04456 0.04596 -1.12371 D7 1.12487 0.00043 0.00166 0.02454 0.02637 1.15124 D8 2.96314 0.00060 0.00274 0.01880 0.02133 2.98448 D9 -1.04563 -0.00013 0.00219 0.01900 0.02123 -1.02439 D10 2.85933 0.00109 0.00399 0.02563 0.02942 2.88876 D11 0.94744 -0.00056 0.00177 0.02084 0.02277 0.97020 D12 -1.32418 0.00084 0.00226 0.02202 0.02431 -1.29987 D13 -0.88042 0.00006 -0.00830 0.00303 -0.00518 -0.88560 D14 0.98967 -0.00020 -0.00865 0.01043 0.00171 0.99138 D15 -3.00840 0.00058 -0.00692 0.01035 0.00341 -3.00499 D16 2.29569 -0.00123 -0.00291 -0.09051 -0.09357 2.20212 D17 0.45694 -0.00164 -0.00278 -0.08950 -0.09221 0.36473 D18 -1.76164 -0.00276 -0.00410 -0.09222 -0.09623 -1.85788 D19 3.08023 -0.00047 -0.00008 -0.02101 -0.02109 3.05914 D20 0.99854 -0.00008 0.00052 -0.01926 -0.01874 0.97980 D21 -1.10587 0.00015 0.00050 -0.02093 -0.02044 -1.12631 D22 -3.01935 -0.00140 -0.01547 0.01755 0.00219 -3.01716 D23 -0.90110 -0.00124 -0.01233 0.01725 0.00481 -0.89629 D24 1.22378 -0.00002 -0.00998 0.01250 0.00252 1.22630 D25 -1.31536 0.00024 0.05052 0.04218 0.09269 -1.22267 D26 0.83991 0.00051 0.05337 0.04548 0.09884 0.93875 D27 2.92983 -0.00047 0.04936 0.04568 0.09505 3.02488 D28 1.78097 0.00060 0.00854 0.05149 0.06002 1.84099 D29 -2.55779 0.00005 0.00493 0.05047 0.05536 -2.50243 D30 -0.39538 0.00015 0.00504 0.05890 0.06398 -0.33140 D31 -1.80756 -0.00000 -0.01238 -0.06108 -0.07342 -1.88098 D32 2.46477 0.00018 -0.00976 -0.06115 -0.07091 2.39386 D33 0.36507 -0.00066 -0.01043 -0.06630 -0.07677 0.28830 D34 -1.14337 0.00026 0.00224 -0.03138 -0.02911 -1.17248 D35 3.05269 -0.00040 0.00181 -0.03763 -0.03575 3.01694 D36 0.98753 -0.00008 0.00112 -0.02992 -0.02891 0.95863 D37 3.07379 0.00041 -0.00577 0.02323 0.01752 3.09132 D38 -1.11535 0.00051 -0.00124 0.02729 0.02608 -1.08927 D39 1.00349 -0.00048 -0.00716 0.03012 0.02286 1.02635 D40 -3.05324 0.00002 0.01989 0.01000 0.02996 -3.02328 D41 -0.01088 0.00079 0.01225 0.00832 0.02051 0.00963 D42 -2.47616 0.00051 0.01969 0.00661 0.02622 -2.44994 D43 -0.22440 0.00017 0.02264 0.00185 0.02432 -0.20008 D44 1.80126 -0.00005 0.02155 0.00475 0.02611 1.82737 D45 2.67307 -0.00053 -0.00892 0.00023 -0.00887 2.66421 D46 0.54616 0.00016 -0.00776 -0.00217 -0.01027 0.53589 D47 -1.49528 -0.00037 -0.00789 -0.00441 -0.01245 -1.50773 D48 3.01074 0.00198 -0.00314 0.03815 0.03486 3.04560 D49 0.88769 0.00021 -0.00751 0.03144 0.02379 0.91148 D50 -1.24335 0.00017 -0.00891 0.04491 0.03596 -1.20740 D51 -0.83378 -0.00081 0.00994 -0.03404 -0.02413 -0.85791 D52 1.44855 -0.00141 0.00771 -0.03563 -0.02798 1.42058 D53 -2.87173 -0.00093 0.01136 -0.03720 -0.02581 -2.89754 D54 1.23766 0.00040 -0.00073 0.00179 0.00082 1.23849 D55 -0.91109 -0.00029 -0.00303 0.00890 0.00601 -0.90508 D56 -2.98393 0.00021 -0.00193 0.00368 0.00178 -2.98216 D57 -1.72988 0.00031 0.00306 -0.00025 0.00263 -1.72725 D58 2.40455 -0.00038 0.00076 0.00686 0.00781 2.41237 D59 0.33171 0.00012 0.00186 0.00165 0.00358 0.33529 D60 0.14791 -0.00087 -0.00249 -0.00667 -0.00906 0.13885 D61 -3.04696 0.00053 0.00463 0.01029 0.01502 -3.03194 D62 3.11329 -0.00081 -0.00640 -0.00457 -0.01096 3.10232 D63 -0.08159 0.00059 0.00071 0.01239 0.01312 -0.06847 D64 3.03595 -0.00008 -0.00264 -0.00537 -0.00784 3.02810 D65 -0.11073 -0.00011 -0.00375 -0.00191 -0.00554 -0.11627 D66 0.07050 -0.00022 0.00128 -0.00769 -0.00640 0.06410 D67 -3.07617 -0.00025 0.00017 -0.00423 -0.00410 -3.08027 D68 -3.13970 0.00071 0.00407 0.00811 0.01225 -3.12745 D69 0.05476 -0.00066 -0.00297 -0.00864 -0.01163 0.04314 D70 -0.02412 0.00073 0.00528 0.00303 0.00835 -0.01577 D71 -3.11284 -0.00064 -0.00177 -0.01372 -0.01553 -3.12837 D72 3.13822 0.00004 0.00100 0.00065 0.00162 3.13985 D73 -0.00960 0.00032 0.00293 -0.00037 0.00252 -0.00707 D74 0.02287 0.00002 -0.00022 0.00578 0.00556 0.02843 D75 -3.12495 0.00030 0.00170 0.00476 0.00646 -3.11849 D76 1.24589 0.00021 0.00582 -0.00728 -0.00152 1.24437 D77 -3.00281 -0.00009 0.00434 -0.00770 -0.00330 -3.00611 D78 -0.88074 0.00017 0.00393 0.00127 0.00518 -0.87556 D79 -2.96091 0.00027 0.00486 -0.00673 -0.00192 -2.96283 D80 -0.92643 -0.00004 0.00337 -0.00715 -0.00370 -0.93013 D81 1.19564 0.00022 0.00296 0.00183 0.00479 1.20043 D82 -0.84640 0.00016 0.00549 -0.00509 0.00034 -0.84606 D83 1.18809 -0.00014 0.00400 -0.00551 -0.00144 1.18664 D84 -2.97303 0.00012 0.00359 0.00346 0.00704 -2.96599 D85 -0.74824 -0.00008 0.00515 -0.00799 -0.00290 -0.75114 D86 -2.93197 -0.00129 0.00225 -0.00961 -0.00740 -2.93938 D87 1.28214 -0.00054 0.00249 -0.00952 -0.00706 1.27508 D88 1.24539 0.00182 0.00776 -0.00440 0.00329 1.24868 D89 -0.93834 0.00061 0.00485 -0.00602 -0.00122 -0.93956 D90 -3.00741 0.00136 0.00510 -0.00594 -0.00088 -3.00828 D91 -2.88581 0.00048 0.00600 -0.01103 -0.00507 -2.89088 D92 1.21364 -0.00073 0.00310 -0.01265 -0.00958 1.20407 D93 -0.85542 0.00002 0.00334 -0.01256 -0.00923 -0.86466 D94 1.82415 0.00050 -0.02896 -0.00559 -0.03444 1.78971 D95 -0.18510 -0.00044 -0.02777 -0.00038 -0.02804 -0.21314 D96 -2.29205 0.00066 -0.02618 -0.01013 -0.03619 -2.32824 D97 -2.29033 -0.00047 -0.02753 -0.00838 -0.03591 -2.32624 D98 1.98361 -0.00141 -0.02635 -0.00317 -0.02952 1.95409 D99 -0.12334 -0.00031 -0.02476 -0.01292 -0.03766 -0.16100 D100 -0.23629 0.00021 -0.02854 -0.00575 -0.03422 -0.27051 D101 -2.24554 -0.00074 -0.02736 -0.00055 -0.02783 -2.27337 D102 1.93070 0.00037 -0.02577 -0.01030 -0.03597 1.89472 D103 -2.74919 -0.00086 -0.01072 0.00318 -0.00745 -2.75664 D104 -0.63365 -0.00079 -0.01053 0.00388 -0.00653 -0.64018 D105 1.32508 0.00020 -0.01206 0.00570 -0.00624 1.31884 D106 1.45032 -0.00030 -0.01044 0.00536 -0.00509 1.44522 D107 -2.71733 -0.00023 -0.01025 0.00606 -0.00418 -2.72150 D108 -0.75859 0.00076 -0.01179 0.00788 -0.00388 -0.76248 D109 -0.68193 -0.00053 -0.00984 -0.00153 -0.01140 -0.69333 D110 1.43361 -0.00046 -0.00966 -0.00083 -0.01048 1.42313 D111 -2.89084 0.00054 -0.01119 0.00100 -0.01019 -2.90103 D112 3.02584 -0.00052 -0.00623 -0.01727 -0.02353 3.00231 D113 -1.21481 -0.00029 -0.00684 -0.01830 -0.02522 -1.24003 D114 0.85662 0.00009 -0.00443 -0.01723 -0.02169 0.83492 D115 -1.06406 -0.00054 -0.00145 -0.01717 -0.01871 -1.08276 D116 0.97847 -0.00031 -0.00206 -0.01820 -0.02039 0.95808 D117 3.04990 0.00007 0.00034 -0.01713 -0.01687 3.03303 D118 0.97327 0.00019 0.00001 -0.01836 -0.01839 0.95488 D119 3.01580 0.00043 -0.00061 -0.01939 -0.02007 2.99572 D120 -1.19596 0.00080 0.00180 -0.01832 -0.01655 -1.21251 D121 0.60862 -0.00031 0.02104 0.00901 0.03005 0.63868 D122 -1.52300 0.00002 0.02221 0.00812 0.03053 -1.49246 D123 2.77060 -0.00040 0.02227 0.01222 0.03447 2.80508 D124 2.61568 0.00009 0.02074 0.00007 0.02097 2.63665 D125 0.48405 0.00042 0.02190 -0.00082 0.02146 0.50551 D126 -1.50553 -0.00001 0.02197 0.00328 0.02539 -1.48014 D127 -1.55193 -0.00053 0.02053 0.00325 0.02379 -1.52814 D128 2.59963 -0.00020 0.02169 0.00236 0.02427 2.62390 D129 0.61005 -0.00063 0.02176 0.00647 0.02821 0.63826 D130 -3.04324 0.00052 0.00349 0.03301 0.03645 -3.00679 D131 1.15198 0.00003 0.00110 0.02581 0.02685 1.17883 D132 -0.94205 -0.00001 0.00136 0.02896 0.03029 -0.91177 D133 1.14329 0.00124 0.00462 0.02680 0.03138 1.17467 D134 -0.94467 0.00075 0.00224 0.01960 0.02178 -0.92289 D135 -3.03871 0.00070 0.00250 0.02275 0.02522 -3.01349 D136 -0.93117 0.00036 0.00287 0.02511 0.02794 -0.90323 D137 -3.01913 -0.00013 0.00049 0.01791 0.01834 -3.00079 D138 1.17002 -0.00017 0.00074 0.02105 0.02177 1.19180 D139 -1.17962 -0.00212 -0.01113 -0.00087 -0.01198 -1.19160 D140 2.83410 -0.00181 -0.01329 0.00512 -0.00816 2.82594 D141 0.81332 -0.00142 -0.00810 0.00155 -0.00655 0.80677 D142 0.84999 -0.00076 -0.00763 0.00882 0.00119 0.85118 D143 -1.41948 -0.00045 -0.00979 0.01480 0.00501 -1.41447 D144 2.84292 -0.00006 -0.00459 0.01124 0.00662 2.84955 D145 2.95088 -0.00033 -0.00489 -0.00026 -0.00523 2.94565 D146 0.68141 -0.00003 -0.00705 0.00572 -0.00141 0.68000 D147 -1.33937 0.00036 -0.00185 0.00216 0.00020 -1.33917 D148 0.23884 -0.00008 0.01226 -0.00269 0.00961 0.24846 D149 -3.00038 0.00055 0.00483 -0.00416 0.00077 -2.99961 D150 2.51690 0.00006 0.01227 -0.00583 0.00635 2.52325 D151 -0.72233 0.00068 0.00485 -0.00730 -0.00249 -0.72481 D152 -1.71237 -0.00070 0.00562 -0.00136 0.00423 -1.70814 D153 1.33160 -0.00007 -0.00180 -0.00282 -0.00461 1.32699 D154 3.12489 0.00042 0.00153 0.00495 0.00645 3.13133 D155 -0.02362 0.00024 0.00137 -0.00143 -0.00005 -0.02367 D156 -0.00999 0.00012 -0.00053 0.00604 0.00548 -0.00451 D157 3.12469 -0.00006 -0.00069 -0.00034 -0.00102 3.12367 D158 -0.02058 -0.00015 -0.00138 -0.00232 -0.00367 -0.02425 D159 3.12815 0.00003 -0.00121 0.00428 0.00306 3.13121 D160 3.12647 -0.00013 -0.00015 -0.00604 -0.00614 3.12033 D161 -0.00798 0.00005 0.00002 0.00056 0.00059 -0.00739 Item Value Threshold Converged? Maximum Force 0.003616 0.002500 NO RMS Force 0.000844 0.001667 YES Maximum Displacement 0.318485 0.010000 NO RMS Displacement 0.064686 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.361809 2.977759 -0.342353 2 15 0 -1.837086 1.133058 -2.154884 3 8 0 -1.653382 2.159721 -0.892421 4 8 0 0.454870 1.813536 0.384541 5 8 0 -3.257854 0.469296 -1.783168 6 8 0 0.545644 3.246468 -1.648350 7 8 0 -0.731805 0.015624 -1.889497 8 8 0 -2.199974 -2.050176 -1.024584 9 8 0 3.646661 -0.913687 3.636376 10 8 0 3.422254 1.741495 3.667735 11 8 0 -3.652958 -1.056793 2.226345 12 8 0 -4.361170 -3.536156 -0.253085 13 8 0 -6.490481 0.706894 0.753462 14 8 0 2.609503 -0.139411 0.699112 15 8 0 -4.922293 -0.656857 -0.912704 16 8 0 -0.761616 4.144286 0.461963 17 8 0 -1.862490 1.794456 -3.466395 18 8 0 -6.831949 -1.059116 2.098489 19 8 0 5.561279 0.746346 0.143543 20 8 0 6.878193 -2.225272 -3.065553 21 7 0 4.567922 -1.339614 0.159314 22 7 0 6.185602 -0.780957 -1.433408 23 6 0 1.774314 2.104167 0.906044 24 6 0 -3.655611 -0.112579 -0.555892 25 6 0 3.623029 -0.980411 1.222364 26 6 0 2.289190 0.891292 1.642514 27 6 0 -2.678092 -1.168910 -0.016111 28 6 0 4.193846 -0.274563 2.495689 29 6 0 3.603850 1.146519 2.401160 30 6 0 -3.345915 -1.930261 1.148337 31 6 0 -4.686716 -2.521892 0.705452 32 6 0 -5.588422 -1.446961 0.076770 33 6 0 -6.335593 -0.579557 1.112219 34 6 0 5.441637 -0.364766 -0.347989 35 6 0 6.146469 -2.018920 -2.113862 36 6 0 4.442561 -2.566136 -0.470110 37 6 0 5.175699 -2.938734 -1.538534 38 1 0 0.115749 3.842432 -2.286047 39 1 0 -1.122625 -0.896202 -1.888339 40 1 0 -2.942766 -2.625075 -1.300776 41 1 0 4.321239 -1.469851 4.049508 42 1 0 3.718326 2.660351 3.610229 43 1 0 -2.827422 -0.737423 2.623027 44 1 0 -5.180457 -3.974934 -0.531959 45 1 0 -6.087824 0.827102 -0.129488 46 1 0 6.830140 -0.089432 -1.802393 47 1 0 1.703959 2.946976 1.602516 48 1 0 2.444555 2.350193 0.076860 49 1 0 -3.770718 0.666963 0.206993 50 1 0 3.189564 -1.933306 1.547347 51 1 0 1.529316 0.539593 2.355133 52 1 0 -1.798879 -0.628691 0.352656 53 1 0 5.288798 -0.268765 2.517382 54 1 0 4.272385 1.719426 1.757385 55 1 0 -2.687474 -2.753844 1.453664 56 1 0 -5.197953 -2.941052 1.578742 57 1 0 -6.382437 -1.957899 -0.483717 58 1 0 3.696907 -3.218649 -0.028179 59 1 0 5.055450 -3.911147 -1.998143 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1339399 0.0460498 0.0447212 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5084.7981829745 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.19419848 A.U. after 13 cycles Convg = 0.3528D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003323511 RMS 0.000763347 Step number 15 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 3.91D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00233 0.00337 0.00456 0.00661 0.00807 Eigenvalues --- 0.00865 0.01026 0.01221 0.01282 0.01324 Eigenvalues --- 0.01332 0.01345 0.01410 0.02032 0.02063 Eigenvalues --- 0.02459 0.02582 0.02592 0.02640 0.02660 Eigenvalues --- 0.02668 0.02733 0.02805 0.02858 0.03176 Eigenvalues --- 0.03202 0.03302 0.03616 0.03624 0.04073 Eigenvalues --- 0.04267 0.04325 0.04727 0.04936 0.04954 Eigenvalues --- 0.05042 0.05154 0.05204 0.05277 0.05328 Eigenvalues --- 0.05386 0.05407 0.05461 0.05477 0.05577 Eigenvalues --- 0.05674 0.05820 0.05829 0.06048 0.06168 Eigenvalues --- 0.06342 0.06512 0.06691 0.06762 0.07043 Eigenvalues --- 0.07274 0.07595 0.07853 0.08238 0.08624 Eigenvalues --- 0.09856 0.09962 0.11196 0.11595 0.12720 Eigenvalues --- 0.13132 0.13705 0.13805 0.13978 0.14746 Eigenvalues --- 0.15139 0.15497 0.15626 0.15701 0.15898 Eigenvalues --- 0.15970 0.15998 0.15999 0.16002 0.16009 Eigenvalues --- 0.16011 0.16072 0.16155 0.16278 0.16382 Eigenvalues --- 0.16794 0.17236 0.17700 0.17985 0.19642 Eigenvalues --- 0.20111 0.20175 0.20829 0.21495 0.21897 Eigenvalues --- 0.22051 0.22245 0.22406 0.22667 0.23108 Eigenvalues --- 0.23915 0.24360 0.24529 0.24801 0.24963 Eigenvalues --- 0.25009 0.25381 0.25458 0.25748 0.26166 Eigenvalues --- 0.26862 0.27099 0.27331 0.27570 0.27962 Eigenvalues --- 0.29250 0.33601 0.33807 0.33926 0.34035 Eigenvalues --- 0.34283 0.34306 0.34407 0.34430 0.34441 Eigenvalues --- 0.34454 0.34625 0.36443 0.37194 0.37367 Eigenvalues --- 0.37988 0.38322 0.38954 0.40985 0.41151 Eigenvalues --- 0.41431 0.41460 0.41895 0.45552 0.46504 Eigenvalues --- 0.48498 0.48932 0.50337 0.51194 0.51247 Eigenvalues --- 0.51330 0.51362 0.51409 0.52279 0.53478 Eigenvalues --- 0.55233 0.57043 0.59029 0.61030 0.62010 Eigenvalues --- 0.63068 0.67218 0.76987 0.77103 0.79837 Eigenvalues --- 0.91772 0.92865 0.93562 0.94201 0.94783 Eigenvalues --- 0.95140 0.96001 0.97320 0.98326 1.00579 Eigenvalues --- 1.029071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.361 < 0.410 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.02686 -0.18238 -0.18730 0.23463 -0.01754 DIIS coeff's: 0.12593 -0.10145 0.10125 Cosine: 0.596 > 0.490 Length: 1.426 GDIIS step was calculated using 8 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.07677168 RMS(Int)= 0.00147790 Iteration 2 RMS(Cart)= 0.00323965 RMS(Int)= 0.00010272 Iteration 3 RMS(Cart)= 0.00001084 RMS(Int)= 0.00010269 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010269 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.07040 0.00104 0.00330 -0.00433 -0.00103 3.06936 R2 3.01810 0.00143 0.00277 -0.00254 0.00023 3.01832 R3 3.04786 0.00006 0.00326 -0.00693 -0.00367 3.04419 R4 2.78217 0.00058 0.00048 0.00005 0.00053 2.78271 R5 3.09454 0.00122 0.00172 0.00049 0.00221 3.09674 R6 3.04553 0.00024 0.00146 0.00275 0.00421 3.04974 R7 3.01216 0.00043 0.00531 -0.01298 -0.00767 3.00449 R8 2.77613 0.00054 0.00040 0.00022 0.00062 2.77675 R9 2.73675 0.00043 0.00228 -0.00203 0.00025 2.73700 R10 2.67448 0.00019 0.00306 -0.00270 0.00036 2.67483 R11 1.83862 0.00018 0.00120 -0.00042 0.00078 1.83939 R12 1.87471 -0.00125 -0.00220 0.00770 0.00549 1.88020 R13 2.68730 -0.00059 -0.00064 0.00112 0.00047 2.68777 R14 1.85013 -0.00131 -0.00119 -0.00176 -0.00295 1.84718 R15 2.67852 0.00288 0.00238 0.00555 0.00792 2.68644 R16 1.82733 -0.00020 0.00005 -0.00116 -0.00112 1.82621 R17 2.66658 0.00062 -0.00010 -0.00308 -0.00318 2.66340 R18 1.82754 0.00031 0.00027 0.00013 0.00040 1.82793 R19 2.68535 -0.00152 -0.00157 -0.00036 -0.00193 2.68342 R20 1.83300 0.00024 0.00003 -0.00008 -0.00005 1.83295 R21 2.70799 0.00009 0.00052 -0.00183 -0.00131 2.70668 R22 1.83365 -0.00014 -0.00026 0.00031 0.00005 1.83369 R23 2.54072 -0.00039 0.00143 -0.00175 -0.00032 2.54040 R24 1.84786 0.00012 0.00169 -0.00166 0.00002 1.84789 R25 2.67802 -0.00007 -0.00050 -0.00130 -0.00181 2.67621 R26 2.70895 -0.00051 -0.00077 0.00154 0.00082 2.70977 R27 2.69114 0.00078 -0.00015 0.00202 0.00189 2.69303 R28 2.70373 0.00014 0.00003 0.00301 0.00306 2.70679 R29 2.27480 0.00152 0.00053 0.00061 0.00115 2.27595 R30 2.30708 0.00071 0.00026 -0.00058 -0.00032 2.30676 R31 2.30184 0.00045 -0.00011 0.00021 0.00010 2.30194 R32 2.77212 0.00043 0.00086 0.00129 0.00215 2.77427 R33 2.65307 -0.00025 0.00042 0.00085 0.00128 2.65435 R34 2.61592 0.00057 0.00071 0.00105 0.00176 2.61768 R35 2.60812 -0.00016 0.00065 -0.00011 0.00056 2.60868 R36 2.67054 0.00014 0.00187 -0.00255 -0.00067 2.66986 R37 1.91766 -0.00039 0.00076 -0.00079 -0.00003 1.91763 R38 2.85252 0.00033 0.00005 0.00050 0.00055 2.85307 R39 2.07039 0.00026 0.00034 -0.00031 0.00004 2.07043 R40 2.06776 0.00005 -0.00012 0.00072 0.00060 2.06836 R41 2.90474 0.00109 0.00102 0.00094 0.00187 2.90661 R42 2.07261 0.00051 0.00032 0.00159 0.00192 2.07453 R43 2.95512 -0.00214 -0.00254 -0.00202 -0.00461 2.95050 R44 2.07140 -0.00032 -0.00031 -0.00151 -0.00182 2.06958 R45 2.90859 0.00033 0.00107 -0.00209 -0.00099 2.90760 R46 2.07778 -0.00007 -0.00019 -0.00018 -0.00037 2.07740 R47 2.91630 -0.00063 -0.00065 -0.00086 -0.00153 2.91477 R48 2.07082 -0.00049 -0.00014 -0.00063 -0.00077 2.07005 R49 2.91319 0.00088 -0.00011 0.00006 -0.00006 2.91313 R50 2.06959 -0.00173 -0.00140 -0.00126 -0.00266 2.06693 R51 2.06111 0.00167 0.00175 0.00218 0.00393 2.06504 R52 2.89315 0.00172 0.00167 0.00359 0.00525 2.89839 R53 2.07445 0.00019 0.00063 0.00004 0.00067 2.07512 R54 2.90538 -0.00053 0.00057 0.00121 0.00186 2.90724 R55 2.06983 -0.00042 -0.00036 -0.00050 -0.00086 2.06897 R56 2.91705 0.00032 0.00185 -0.00273 -0.00088 2.91617 R57 2.07497 0.00007 0.00006 0.00079 0.00085 2.07582 R58 2.75113 -0.00033 0.00107 -0.00041 0.00064 2.75177 R59 2.54787 0.00031 0.00016 -0.00051 -0.00036 2.54751 R60 2.05022 -0.00023 0.00099 -0.00095 0.00004 2.05027 R61 2.04518 -0.00041 0.00085 -0.00099 -0.00014 2.04504 A1 1.76558 -0.00011 0.00134 -0.00544 -0.00410 1.76148 A2 1.83071 -0.00010 -0.00052 0.00177 0.00124 1.83195 A3 1.94766 0.00078 -0.00016 0.00707 0.00691 1.95457 A4 1.77448 0.00012 -0.00144 0.00264 0.00120 1.77569 A5 2.05759 -0.00037 0.00022 -0.00342 -0.00319 2.05441 A6 2.05235 -0.00032 0.00054 -0.00288 -0.00235 2.04999 A7 1.75107 0.00036 0.00321 -0.00734 -0.00412 1.74695 A8 1.80634 0.00090 -0.00707 0.01697 0.00990 1.81624 A9 1.99099 -0.00018 0.00110 -0.00567 -0.00453 1.98646 A10 1.85893 -0.00220 -0.00051 0.00313 0.00260 1.86154 A11 1.95637 0.00176 0.00083 0.00587 0.00673 1.96310 A12 2.06718 -0.00064 0.00210 -0.01155 -0.00944 2.05774 A13 2.29940 -0.00060 0.00934 -0.02486 -0.01552 2.28389 A14 2.07542 0.00064 0.00044 -0.00019 0.00025 2.07568 A15 2.23585 -0.00332 -0.00248 0.00430 0.00182 2.23768 A16 1.96511 0.00038 -0.00048 0.00257 0.00208 1.96719 A17 1.95128 0.00061 0.00041 0.01358 0.01399 1.96527 A18 1.88480 -0.00180 0.00017 -0.00529 -0.00512 1.87968 A19 1.91119 -0.00196 -0.00336 0.00364 0.00028 1.91148 A20 1.88372 0.00031 0.00003 0.00068 0.00071 1.88442 A21 1.90575 -0.00063 -0.00149 -0.00287 -0.00436 1.90139 A22 1.89704 0.00059 0.00525 0.00239 0.00764 1.90468 A23 1.88717 -0.00076 -0.00404 -0.00153 -0.00557 1.88160 A24 1.92144 -0.00127 -0.00179 0.00021 -0.00166 1.91979 A25 2.03969 0.00114 0.00346 -0.00636 -0.00229 2.03740 A26 2.08597 0.00151 0.00109 0.00617 0.00726 2.09323 A27 2.08074 -0.00127 -0.00116 -0.00319 -0.00436 2.07638 A28 2.10283 -0.00021 0.00042 -0.00181 -0.00138 2.10145 A29 2.24966 0.00004 0.00080 -0.00075 0.00008 2.24974 A30 2.00737 -0.00018 -0.00073 -0.00015 -0.00088 2.00649 A31 2.02580 0.00014 -0.00005 0.00081 0.00076 2.02656 A32 1.90202 0.00004 -0.00007 -0.00026 -0.00033 1.90169 A33 1.90158 0.00018 -0.00047 0.00285 0.00237 1.90395 A34 1.90743 -0.00019 0.00001 -0.00168 -0.00167 1.90576 A35 1.90695 -0.00034 -0.00063 -0.00357 -0.00420 1.90274 A36 1.91926 0.00049 0.00182 0.00339 0.00521 1.92447 A37 1.92634 -0.00019 -0.00068 -0.00071 -0.00138 1.92495 A38 1.76180 0.00193 0.00441 0.00763 0.01190 1.77370 A39 1.99142 -0.00149 -0.00093 0.01390 0.01288 2.00430 A40 1.91819 -0.00047 -0.00431 -0.00383 -0.00807 1.91012 A41 1.97250 -0.00105 -0.00562 -0.00535 -0.01067 1.96183 A42 1.93112 -0.00008 -0.00162 0.00014 -0.00166 1.92946 A43 1.88696 0.00113 0.00748 -0.01136 -0.00401 1.88295 A44 1.91603 -0.00171 -0.00357 -0.00139 -0.00484 1.91119 A45 1.86904 0.00182 0.00319 0.00029 0.00348 1.87252 A46 1.92042 -0.00006 0.00106 -0.00082 0.00023 1.92065 A47 2.05497 0.00031 -0.00061 0.00156 0.00104 2.05600 A48 1.83040 0.00082 0.00170 0.00303 0.00467 1.83507 A49 1.87059 -0.00124 -0.00181 -0.00284 -0.00465 1.86594 A50 1.91012 0.00008 -0.00046 -0.00026 -0.00072 1.90940 A51 1.82632 0.00023 0.00027 -0.00081 -0.00055 1.82577 A52 1.92940 0.00006 0.00049 -0.00479 -0.00429 1.92511 A53 1.98077 -0.00078 -0.00220 0.00081 -0.00138 1.97939 A54 1.91506 0.00017 0.00099 -0.00017 0.00082 1.91588 A55 1.90063 0.00025 0.00088 0.00498 0.00587 1.90650 A56 1.97214 -0.00056 -0.00511 0.00158 -0.00356 1.96858 A57 1.95504 0.00038 0.00339 -0.00664 -0.00282 1.95223 A58 1.84876 -0.00035 0.00286 -0.00061 0.00217 1.85093 A59 1.90584 0.00052 -0.00262 0.00107 -0.00109 1.90474 A60 1.86463 0.00101 0.00671 0.00778 0.01426 1.87889 A61 1.91398 -0.00102 -0.00565 -0.00268 -0.00837 1.90562 A62 1.88688 0.00034 0.00383 -0.00236 0.00148 1.88836 A63 1.89364 0.00110 0.00226 0.00399 0.00628 1.89992 A64 1.95240 -0.00040 0.00107 0.00139 0.00241 1.95481 A65 1.79923 -0.00096 -0.00242 -0.00179 -0.00423 1.79501 A66 1.96434 0.00047 -0.00143 -0.00226 -0.00353 1.96081 A67 1.95948 -0.00052 -0.00344 0.00088 -0.00252 1.95696 A68 1.98495 -0.00062 -0.00103 -0.00677 -0.00777 1.97718 A69 1.96372 0.00048 -0.00060 0.00662 0.00600 1.96973 A70 1.96839 -0.00064 -0.00332 -0.00549 -0.00890 1.95949 A71 1.77650 -0.00016 0.00006 -0.00122 -0.00116 1.77535 A72 1.89622 0.00028 0.00199 -0.00171 0.00025 1.89648 A73 1.86065 0.00081 0.00351 0.00993 0.01350 1.87415 A74 1.94192 -0.00134 -0.00351 -0.00210 -0.00563 1.93629 A75 1.84186 0.00162 0.00129 0.00386 0.00510 1.84696 A76 1.96033 0.00003 0.00013 -0.00155 -0.00138 1.95895 A77 1.92982 -0.00049 0.00116 -0.00112 0.00030 1.93011 A78 1.89699 0.00028 0.00156 -0.00015 0.00130 1.89829 A79 1.89213 -0.00008 -0.00057 0.00118 0.00050 1.89264 A80 1.84217 -0.00080 0.00029 0.00297 0.00307 1.84524 A81 1.93326 -0.00008 0.00298 -0.00377 -0.00090 1.93236 A82 1.94818 0.00030 -0.00240 0.00044 -0.00187 1.94631 A83 1.94093 0.00081 0.00236 0.00258 0.00545 1.94638 A84 1.90288 0.00059 0.00105 -0.00309 -0.00214 1.90073 A85 1.89636 -0.00077 -0.00416 0.00091 -0.00339 1.89297 A86 1.97777 -0.00087 0.00531 -0.00690 -0.00117 1.97659 A87 1.95945 0.00115 -0.00050 0.00662 0.00587 1.96532 A88 1.81381 -0.00002 0.00040 -0.00011 0.00021 1.81402 A89 1.98500 -0.00025 -0.00552 0.00349 -0.00209 1.98291 A90 1.88336 0.00019 -0.00106 -0.00264 -0.00385 1.87951 A91 1.82747 -0.00016 0.00159 -0.00083 0.00085 1.82831 A92 2.15592 -0.00164 -0.00052 -0.00490 -0.00498 2.15094 A93 1.99812 -0.00091 -0.00140 0.00182 0.00086 1.99898 A94 2.12388 0.00267 0.00234 0.00240 0.00517 2.12905 A95 2.15011 0.00029 -0.00024 0.00122 0.00082 2.15094 A96 2.13916 -0.00040 0.00119 -0.00225 -0.00122 2.13794 A97 1.99352 0.00011 -0.00062 0.00152 0.00079 1.99431 A98 2.10362 -0.00007 -0.00004 0.00020 0.00016 2.10378 A99 2.21717 -0.00010 0.00078 -0.00159 -0.00081 2.21636 A100 1.96238 0.00017 -0.00074 0.00141 0.00066 1.96304 A101 2.16028 0.00012 0.00038 0.00101 0.00139 2.16166 A102 1.99316 0.00047 0.00045 0.00171 0.00217 1.99532 A103 2.12975 -0.00060 -0.00084 -0.00273 -0.00356 2.12618 A104 2.09572 -0.00024 0.00001 -0.00078 -0.00079 2.09493 A105 2.06456 0.00026 0.00021 0.00009 0.00031 2.06487 A106 2.12282 -0.00003 -0.00022 0.00064 0.00042 2.12324 D1 -1.32566 -0.00147 0.02432 -0.11174 -0.08742 -1.41308 D2 0.51418 -0.00141 0.02307 -0.11021 -0.08714 0.42704 D3 2.75458 -0.00137 0.02328 -0.10796 -0.08467 2.66991 D4 3.03147 0.00040 -0.01639 0.06556 0.04917 3.08065 D5 1.14735 0.00050 -0.01581 0.06449 0.04868 1.19603 D6 -1.12371 0.00109 -0.01545 0.06851 0.05306 -1.07065 D7 1.15124 0.00051 -0.00851 0.03411 0.02560 1.17684 D8 2.98448 0.00040 -0.00770 0.02965 0.02196 3.00643 D9 -1.02439 -0.00022 -0.00824 0.02531 0.01707 -1.00733 D10 2.88876 -0.00136 -0.01036 0.03146 0.02114 2.90989 D11 0.97020 0.00062 -0.00877 0.02571 0.01692 0.98712 D12 -1.29987 0.00087 -0.00673 0.03123 0.02449 -1.27538 D13 -0.88560 0.00188 0.00171 0.03428 0.03597 -0.84964 D14 0.99138 0.00236 -0.00492 0.05081 0.04589 1.03728 D15 -3.00499 0.00108 -0.00194 0.04253 0.04061 -2.96438 D16 2.20212 -0.00090 0.03116 -0.12262 -0.09146 2.11066 D17 0.36473 -0.00091 0.03041 -0.12195 -0.09154 0.27319 D18 -1.85788 -0.00083 0.02806 -0.12383 -0.09577 -1.95365 D19 3.05914 -0.00052 0.00594 -0.03556 -0.02962 3.02951 D20 0.97980 -0.00024 0.00701 -0.03275 -0.02574 0.95406 D21 -1.12631 -0.00001 0.00812 -0.03260 -0.02448 -1.15078 D22 -3.01716 0.00246 -0.01168 0.05971 0.04777 -2.96939 D23 -0.89629 0.00169 -0.01614 0.06514 0.04925 -0.84704 D24 1.22630 0.00176 -0.01029 0.05724 0.04695 1.27325 D25 -1.22267 -0.00065 -0.03989 -0.01513 -0.05505 -1.27772 D26 0.93875 -0.00010 -0.04398 -0.01768 -0.06141 0.87734 D27 3.02488 -0.00135 -0.04653 -0.02500 -0.07176 2.95312 D28 1.84099 0.00069 -0.01720 0.09056 0.07345 1.91444 D29 -2.50243 0.00026 -0.01688 0.08926 0.07230 -2.43013 D30 -0.33140 0.00011 -0.01891 0.09417 0.07526 -0.25614 D31 -1.88098 0.00001 0.02371 -0.08103 -0.05734 -1.93831 D32 2.39386 0.00030 0.02474 -0.07948 -0.05475 2.33911 D33 0.28830 -0.00064 0.02300 -0.09331 -0.07029 0.21801 D34 -1.17248 0.00016 0.01347 -0.03499 -0.02139 -1.19387 D35 3.01694 0.00048 0.01321 -0.03485 -0.02177 2.99517 D36 0.95863 -0.00043 0.01304 -0.03781 -0.02477 0.93386 D37 3.09132 -0.00007 -0.01178 0.02268 0.01069 3.10201 D38 -1.08927 0.00038 -0.00715 0.02552 0.01861 -1.07066 D39 1.02635 -0.00045 -0.01194 0.02437 0.01241 1.03876 D40 -3.02328 -0.00085 -0.00571 0.02290 0.01709 -3.00619 D41 0.00963 0.00056 0.01265 0.01611 0.02886 0.03849 D42 -2.44994 -0.00029 0.00583 0.01010 0.01593 -2.43401 D43 -0.20008 0.00022 0.00500 0.01133 0.01639 -0.18369 D44 1.82737 -0.00027 0.00526 0.00771 0.01293 1.84029 D45 2.66421 -0.00070 -0.00576 -0.00402 -0.00978 2.65442 D46 0.53589 0.00005 -0.00307 -0.00438 -0.00745 0.52844 D47 -1.50773 -0.00040 -0.00450 -0.00745 -0.01195 -1.51968 D48 3.04560 -0.00088 0.00050 0.04276 0.04325 3.08885 D49 0.91148 0.00021 0.00168 0.02405 0.02579 0.93727 D50 -1.20740 -0.00046 -0.00282 0.04239 0.03950 -1.16790 D51 -0.85791 -0.00019 0.01589 -0.02256 -0.00695 -0.86486 D52 1.42058 -0.00028 0.01238 -0.01780 -0.00559 1.41499 D53 -2.89754 0.00002 0.01423 -0.01592 -0.00189 -2.89943 D54 1.23849 0.00075 0.00462 0.00638 0.01091 1.24940 D55 -0.90508 -0.00051 0.00346 0.00597 0.00952 -0.89555 D56 -2.98216 0.00028 0.00495 0.00640 0.01135 -2.97081 D57 -1.72725 0.00058 0.00210 -0.00094 0.00107 -1.72618 D58 2.41237 -0.00067 0.00094 -0.00135 -0.00032 2.41205 D59 0.33529 0.00012 0.00244 -0.00092 0.00151 0.33679 D60 0.13885 -0.00012 -0.00677 -0.01413 -0.02095 0.11790 D61 -3.03194 0.00001 0.00290 0.00456 0.00746 -3.02448 D62 3.10232 -0.00006 -0.00437 -0.00684 -0.01125 3.09107 D63 -0.06847 0.00008 0.00530 0.01185 0.01716 -0.05131 D64 3.02810 0.00032 0.00058 0.00185 0.00239 3.03049 D65 -0.11627 0.00014 -0.00044 -0.00003 -0.00049 -0.11676 D66 0.06410 -0.00002 -0.00203 -0.00637 -0.00839 0.05571 D67 -3.08027 -0.00020 -0.00304 -0.00824 -0.01127 -3.09154 D68 -3.12745 0.00002 0.00326 0.00835 0.01156 -3.11589 D69 0.04314 -0.00013 -0.00636 -0.01028 -0.01666 0.02648 D70 -0.01577 0.00009 0.00530 0.00446 0.00972 -0.00605 D71 -3.12837 -0.00006 -0.00433 -0.01417 -0.01849 3.13632 D72 3.13985 -0.00011 0.00060 -0.00266 -0.00207 3.13778 D73 -0.00707 0.00014 0.00347 0.00235 0.00580 -0.00127 D74 0.02843 -0.00017 -0.00145 0.00128 -0.00019 0.02824 D75 -3.11849 0.00007 0.00142 0.00628 0.00768 -3.11081 D76 1.24437 0.00018 0.01340 0.00187 0.01527 1.25964 D77 -3.00611 0.00005 0.01209 0.00119 0.01327 -2.99284 D78 -0.87556 -0.00005 0.01245 0.00807 0.02052 -0.85504 D79 -2.96283 0.00023 0.01241 0.00306 0.01549 -2.94734 D80 -0.93013 0.00010 0.01111 0.00238 0.01348 -0.91664 D81 1.20043 -0.00001 0.01146 0.00926 0.02073 1.22116 D82 -0.84606 0.00009 0.01232 0.00204 0.01437 -0.83169 D83 1.18664 -0.00004 0.01101 0.00136 0.01236 1.19900 D84 -2.96599 -0.00014 0.01137 0.00824 0.01961 -2.94638 D85 -0.75114 -0.00030 -0.01451 -0.03252 -0.04718 -0.79832 D86 -2.93938 -0.00078 -0.01443 -0.02581 -0.04010 -2.97947 D87 1.27508 -0.00041 -0.01000 -0.02757 -0.03760 1.23749 D88 1.24868 0.00046 -0.01331 -0.01705 -0.03059 1.21808 D89 -0.93956 -0.00002 -0.01323 -0.01034 -0.02351 -0.96307 D90 -3.00828 0.00035 -0.00880 -0.01210 -0.02101 -3.02930 D91 -2.89088 0.00047 -0.01381 -0.02856 -0.04247 -2.93335 D92 1.20407 -0.00001 -0.01373 -0.02185 -0.03538 1.16868 D93 -0.86466 0.00036 -0.00931 -0.02361 -0.03288 -0.89754 D94 1.78971 0.00054 -0.00212 -0.01060 -0.01275 1.77696 D95 -0.21314 -0.00039 -0.00513 -0.01330 -0.01846 -0.23160 D96 -2.32824 0.00059 0.00108 -0.01206 -0.01100 -2.33923 D97 -2.32624 0.00001 -0.00447 -0.01108 -0.01556 -2.34180 D98 1.95409 -0.00092 -0.00747 -0.01378 -0.02127 1.93282 D99 -0.16100 0.00006 -0.00127 -0.01254 -0.01381 -0.17481 D100 -0.27051 0.00032 -0.00407 -0.00834 -0.01241 -0.28292 D101 -2.27337 -0.00061 -0.00708 -0.01104 -0.01812 -2.29149 D102 1.89472 0.00037 -0.00087 -0.00980 -0.01066 1.88407 D103 -2.75664 -0.00078 -0.00001 -0.00807 -0.00809 -2.76473 D104 -0.64018 -0.00062 -0.00123 -0.00432 -0.00555 -0.64573 D105 1.31884 0.00031 0.00354 0.00559 0.00910 1.32795 D106 1.44522 -0.00060 0.00157 -0.00767 -0.00610 1.43912 D107 -2.72150 -0.00045 0.00035 -0.00393 -0.00357 -2.72507 D108 -0.76248 0.00049 0.00512 0.00599 0.01108 -0.75140 D109 -0.69333 -0.00046 0.00112 -0.01167 -0.01054 -0.70387 D110 1.42313 -0.00030 -0.00009 -0.00792 -0.00800 1.41513 D111 -2.90103 0.00063 0.00468 0.00199 0.00665 -2.89438 D112 3.00231 -0.00090 0.01328 -0.00590 0.00731 3.00963 D113 -1.24003 -0.00002 0.01342 -0.00311 0.01033 -1.22971 D114 0.83492 -0.00024 0.01438 -0.00242 0.01192 0.84684 D115 -1.08276 -0.00097 0.00761 -0.00784 -0.00014 -1.08290 D116 0.95808 -0.00009 0.00775 -0.00506 0.00288 0.96095 D117 3.03303 -0.00031 0.00871 -0.00437 0.00447 3.03750 D118 0.95488 -0.00004 0.01106 0.00062 0.01163 0.96652 D119 2.99572 0.00084 0.01120 0.00341 0.01465 3.01037 D120 -1.21251 0.00062 0.01216 0.00410 0.01624 -1.19626 D121 0.63868 -0.00067 -0.00241 0.00710 0.00468 0.64336 D122 -1.49246 -0.00007 -0.00091 0.01260 0.01166 -1.48080 D123 2.80508 -0.00060 -0.00449 0.01143 0.00697 2.81205 D124 2.63665 -0.00029 0.00172 0.00521 0.00691 2.64356 D125 0.50551 0.00031 0.00322 0.01070 0.01388 0.51939 D126 -1.48014 -0.00022 -0.00036 0.00953 0.00919 -1.47094 D127 -1.52814 -0.00059 -0.00301 0.00185 -0.00122 -1.52937 D128 2.62390 0.00001 -0.00151 0.00734 0.00575 2.62966 D129 0.63826 -0.00052 -0.00509 0.00617 0.00106 0.63932 D130 -3.00679 -0.00096 0.01384 0.00272 0.01660 -2.99019 D131 1.17883 -0.00082 0.00880 0.00403 0.01278 1.19161 D132 -0.91177 -0.00075 0.01173 0.00329 0.01500 -0.89677 D133 1.17467 -0.00006 0.01665 0.00353 0.02014 1.19481 D134 -0.92289 0.00008 0.01161 0.00484 0.01632 -0.90658 D135 -3.01349 0.00015 0.01454 0.00410 0.01853 -2.99496 D136 -0.90323 -0.00007 0.01440 0.00364 0.01806 -0.88517 D137 -3.00079 0.00007 0.00935 0.00495 0.01424 -2.98655 D138 1.19180 0.00014 0.01229 0.00421 0.01645 1.20825 D139 -1.19160 0.00011 -0.02780 0.00540 -0.02242 -1.21402 D140 2.82594 -0.00049 -0.02683 -0.00090 -0.02780 2.79815 D141 0.80677 -0.00028 -0.02501 -0.00017 -0.02519 0.78158 D142 0.85118 -0.00043 -0.02406 0.00833 -0.01576 0.83542 D143 -1.41447 -0.00103 -0.02308 0.00203 -0.02113 -1.43560 D144 2.84955 -0.00082 -0.02127 0.00276 -0.01852 2.83102 D145 2.94565 0.00030 -0.02396 0.00668 -0.01725 2.92840 D146 0.68000 -0.00030 -0.02298 0.00038 -0.02263 0.65738 D147 -1.33917 -0.00009 -0.02117 0.00111 -0.02002 -1.35919 D148 0.24846 -0.00028 -0.00823 0.01427 0.00594 0.25440 D149 -2.99961 0.00081 0.00992 0.00711 0.01685 -2.98276 D150 2.52325 -0.00069 -0.00616 0.01376 0.00779 2.53104 D151 -0.72481 0.00040 0.01199 0.00660 0.01870 -0.70612 D152 -1.70814 -0.00069 -0.00933 0.01187 0.00257 -1.70557 D153 1.32699 0.00040 0.00882 0.00471 0.01347 1.34046 D154 3.13133 0.00020 0.00364 0.00980 0.01343 -3.13842 D155 -0.02367 0.00028 0.00328 0.00570 0.00896 -0.01471 D156 -0.00451 -0.00006 0.00055 0.00439 0.00494 0.00043 D157 3.12367 0.00002 0.00018 0.00029 0.00047 3.12414 D158 -0.02425 0.00002 -0.00109 -0.00249 -0.00357 -0.02781 D159 3.13121 -0.00007 -0.00070 0.00176 0.00106 3.13227 D160 3.12033 0.00021 -0.00001 -0.00047 -0.00049 3.11985 D161 -0.00739 0.00012 0.00038 0.00377 0.00414 -0.00325 Item Value Threshold Converged? Maximum Force 0.003324 0.002500 NO RMS Force 0.000763 0.001667 YES Maximum Displacement 0.387517 0.010000 NO RMS Displacement 0.075483 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.379771 2.981500 0.095435 2 15 0 -1.940677 1.535777 -1.973242 3 8 0 -1.697861 2.263379 -0.525121 4 8 0 0.443218 1.712366 0.608387 5 8 0 -3.336973 0.781470 -1.680160 6 8 0 0.486103 3.438433 -1.183830 7 8 0 -0.818778 0.410813 -2.033304 8 8 0 -2.177030 -1.820757 -1.358783 9 8 0 3.572073 -1.499925 3.442136 10 8 0 3.342552 1.137134 3.876730 11 8 0 -3.539817 -1.352691 2.039675 12 8 0 -4.242320 -3.513770 -0.727944 13 8 0 -6.538938 0.455854 0.863269 14 8 0 2.606153 -0.269280 0.642413 15 8 0 -4.920884 -0.584703 -0.993014 16 8 0 -0.729118 4.015997 1.083443 17 8 0 -2.034725 2.473904 -3.100272 18 8 0 -6.752347 -1.486164 1.965872 19 8 0 5.562402 0.734438 0.306318 20 8 0 6.968120 -1.652305 -3.324407 21 7 0 4.593094 -1.335266 -0.039374 22 7 0 6.235952 -0.508253 -1.484861 23 6 0 1.759148 1.914503 1.178663 24 6 0 -3.678191 -0.029177 -0.571129 25 6 0 3.619708 -1.171667 1.047375 26 6 0 2.262406 0.601567 1.728538 27 6 0 -2.642543 -1.110168 -0.218029 28 6 0 4.149766 -0.682958 2.432288 29 6 0 3.560757 0.737334 2.542942 30 6 0 -3.240997 -2.056302 0.842992 31 6 0 -4.573890 -2.638385 0.356161 32 6 0 -5.535293 -1.532332 -0.111995 33 6 0 -6.308093 -0.856624 1.040208 34 6 0 5.473122 -0.287209 -0.355754 35 6 0 6.224016 -1.616861 -2.360612 36 6 0 4.496666 -2.443170 -0.865251 37 6 0 5.255888 -2.629525 -1.963516 38 1 0 0.053787 4.142739 -1.698120 39 1 0 -1.198781 -0.503217 -2.133763 40 1 0 -2.895259 -2.415486 -1.651906 41 1 0 4.252396 -2.069499 3.825090 42 1 0 3.684375 2.036286 3.978477 43 1 0 -2.709518 -1.077301 2.458695 44 1 0 -5.051922 -3.939222 -1.052157 45 1 0 -6.182054 0.706963 -0.011824 46 1 0 6.872239 0.244580 -1.725975 47 1 0 1.687653 2.640158 1.996409 48 1 0 2.435283 2.284023 0.401302 49 1 0 -3.819955 0.603971 0.314410 50 1 0 3.194313 -2.168791 1.202914 51 1 0 1.487375 0.140018 2.356863 52 1 0 -1.766097 -0.605625 0.202956 53 1 0 5.242399 -0.680852 2.482182 54 1 0 4.236650 1.413205 2.013303 55 1 0 -2.541012 -2.885327 1.012047 56 1 0 -5.046035 -3.181807 1.181065 57 1 0 -6.311030 -2.004102 -0.730316 58 1 0 3.752774 -3.169087 -0.554129 59 1 0 5.156384 -3.513831 -2.579333 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1334764 0.0460652 0.0446925 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5083.4011933769 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.19538317 A.U. after 14 cycles Convg = 0.2763D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007662995 RMS 0.000915324 Step number 16 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 3.90D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00225 0.00245 0.00477 0.00529 0.00776 Eigenvalues --- 0.00842 0.00996 0.01184 0.01290 0.01317 Eigenvalues --- 0.01331 0.01342 0.01429 0.01900 0.02057 Eigenvalues --- 0.02458 0.02570 0.02594 0.02655 0.02667 Eigenvalues --- 0.02729 0.02782 0.02820 0.02863 0.03158 Eigenvalues --- 0.03225 0.03277 0.03613 0.03643 0.04076 Eigenvalues --- 0.04260 0.04376 0.04741 0.04878 0.04975 Eigenvalues --- 0.05069 0.05182 0.05201 0.05277 0.05336 Eigenvalues --- 0.05369 0.05402 0.05463 0.05499 0.05637 Eigenvalues --- 0.05758 0.05797 0.05823 0.06013 0.06142 Eigenvalues --- 0.06365 0.06611 0.06661 0.06770 0.07071 Eigenvalues --- 0.07253 0.07582 0.07935 0.08242 0.08662 Eigenvalues --- 0.09824 0.10040 0.11108 0.11591 0.12517 Eigenvalues --- 0.12964 0.13706 0.13875 0.13977 0.14715 Eigenvalues --- 0.15210 0.15306 0.15622 0.15639 0.15772 Eigenvalues --- 0.15976 0.15997 0.15999 0.16003 0.16008 Eigenvalues --- 0.16046 0.16056 0.16181 0.16321 0.16484 Eigenvalues --- 0.16741 0.17447 0.17628 0.18019 0.19630 Eigenvalues --- 0.20081 0.20220 0.21058 0.21491 0.21901 Eigenvalues --- 0.22043 0.22398 0.22481 0.22965 0.23059 Eigenvalues --- 0.23851 0.24267 0.24542 0.24780 0.24812 Eigenvalues --- 0.25006 0.25145 0.25378 0.25833 0.26277 Eigenvalues --- 0.26865 0.27098 0.27231 0.27665 0.27974 Eigenvalues --- 0.29257 0.33606 0.33841 0.33926 0.34091 Eigenvalues --- 0.34282 0.34307 0.34398 0.34423 0.34448 Eigenvalues --- 0.34457 0.34559 0.36438 0.37207 0.37522 Eigenvalues --- 0.38029 0.38337 0.38956 0.40915 0.41331 Eigenvalues --- 0.41431 0.41532 0.42235 0.45918 0.47344 Eigenvalues --- 0.48499 0.49050 0.50567 0.51196 0.51246 Eigenvalues --- 0.51359 0.51381 0.51725 0.52328 0.53775 Eigenvalues --- 0.55236 0.57031 0.60425 0.61040 0.62602 Eigenvalues --- 0.63095 0.67431 0.77101 0.77747 0.80130 Eigenvalues --- 0.91743 0.92834 0.93632 0.94331 0.94787 Eigenvalues --- 0.95987 0.96175 0.97902 0.99178 1.00587 Eigenvalues --- 1.030411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 1.82324 -0.68181 0.06031 -0.49163 0.25168 DIIS coeff's: -0.03614 -0.04023 0.07634 0.02207 -0.22227 DIIS coeff's: 0.52628 -0.40707 -0.09510 0.34616 -0.08892 DIIS coeff's: -0.04291 Cosine: 0.676 > 0.000 Length: 1.328 GDIIS step was calculated using 16 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.16954632 RMS(Int)= 0.01183971 Iteration 2 RMS(Cart)= 0.03244388 RMS(Int)= 0.00046741 Iteration 3 RMS(Cart)= 0.00062621 RMS(Int)= 0.00013518 Iteration 4 RMS(Cart)= 0.00000109 RMS(Int)= 0.00013518 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013518 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06936 0.00134 -0.00207 0.00025 -0.00182 3.06755 R2 3.01832 0.00175 -0.00103 0.00279 0.00176 3.02008 R3 3.04419 0.00113 -0.00501 -0.00237 -0.00739 3.03680 R4 2.78271 0.00047 0.00184 -0.00031 0.00153 2.78424 R5 3.09674 0.00130 0.00038 0.00689 0.00727 3.10402 R6 3.04974 -0.00260 0.00286 0.00555 0.00841 3.05815 R7 3.00449 0.00286 -0.00837 -0.00892 -0.01730 2.98720 R8 2.77675 0.00014 0.00172 -0.00053 0.00119 2.77794 R9 2.73700 0.00025 -0.00181 0.00210 0.00029 2.73730 R10 2.67483 -0.00251 -0.00181 -0.00281 -0.00462 2.67021 R11 1.83939 0.00000 0.00089 0.00033 0.00121 1.84061 R12 1.88020 -0.00388 0.00485 0.00407 0.00892 1.88912 R13 2.68777 0.00038 0.00131 0.00417 0.00548 2.69325 R14 1.84718 0.00057 -0.00241 0.00034 -0.00207 1.84510 R15 2.68644 -0.00048 0.00790 0.00104 0.00894 2.69538 R16 1.82621 0.00016 -0.00100 -0.00091 -0.00191 1.82430 R17 2.66340 0.00268 -0.00216 0.00433 0.00216 2.66557 R18 1.82793 -0.00016 0.00031 -0.00071 -0.00039 1.82754 R19 2.68342 -0.00075 -0.00076 -0.00283 -0.00359 2.67983 R20 1.83295 0.00020 -0.00021 0.00050 0.00029 1.83324 R21 2.70668 0.00028 -0.00060 -0.00238 -0.00298 2.70370 R22 1.83369 -0.00031 0.00006 -0.00024 -0.00019 1.83351 R23 2.54040 0.00040 -0.00057 0.00083 0.00026 2.54066 R24 1.84789 0.00045 0.00015 0.00005 0.00020 1.84809 R25 2.67621 0.00090 -0.00158 0.00116 -0.00020 2.67601 R26 2.70977 0.00016 0.00032 0.00366 0.00400 2.71377 R27 2.69303 -0.00092 0.00060 0.00081 0.00143 2.69446 R28 2.70679 -0.00155 0.00236 -0.00160 0.00074 2.70753 R29 2.27595 0.00051 0.00172 0.00007 0.00180 2.27775 R30 2.30676 0.00101 0.00060 0.00038 0.00098 2.30774 R31 2.30194 0.00042 0.00140 -0.00085 0.00055 2.30249 R32 2.77427 0.00032 -0.00055 0.00393 0.00338 2.77765 R33 2.65435 -0.00105 0.00064 -0.00162 -0.00096 2.65339 R34 2.61768 -0.00010 0.00168 0.00035 0.00203 2.61971 R35 2.60868 -0.00035 0.00128 -0.00131 -0.00001 2.60867 R36 2.66986 0.00025 -0.00134 -0.00008 -0.00141 2.66846 R37 1.91763 -0.00038 0.00003 -0.00080 -0.00078 1.91686 R38 2.85307 0.00017 0.00171 -0.00079 0.00092 2.85399 R39 2.07043 0.00022 -0.00038 0.00086 0.00048 2.07091 R40 2.06836 -0.00018 0.00102 -0.00075 0.00027 2.06863 R41 2.90661 -0.00056 -0.00024 0.00444 0.00422 2.91083 R42 2.07453 -0.00018 0.00242 -0.00124 0.00118 2.07571 R43 2.95050 -0.00133 -0.00377 -0.00886 -0.01249 2.93801 R44 2.06958 0.00023 -0.00168 -0.00035 -0.00203 2.06756 R45 2.90760 0.00019 -0.00084 -0.00172 -0.00277 2.90483 R46 2.07740 -0.00006 -0.00019 -0.00074 -0.00092 2.07648 R47 2.91477 -0.00031 -0.00241 0.00358 0.00120 2.91597 R48 2.07005 -0.00008 -0.00037 -0.00115 -0.00152 2.06853 R49 2.91313 0.00070 -0.00173 0.00353 0.00165 2.91478 R50 2.06693 -0.00085 -0.00144 -0.00430 -0.00574 2.06119 R51 2.06504 -0.00022 0.00336 0.00052 0.00388 2.06892 R52 2.89839 -0.00006 0.00397 0.00503 0.00898 2.90737 R53 2.07512 -0.00012 0.00076 -0.00089 -0.00013 2.07499 R54 2.90724 -0.00046 0.00344 -0.00395 -0.00052 2.90672 R55 2.06897 -0.00006 -0.00064 -0.00027 -0.00091 2.06806 R56 2.91617 -0.00009 -0.00298 0.00003 -0.00295 2.91322 R57 2.07582 -0.00021 0.00075 0.00003 0.00078 2.07660 R58 2.75177 -0.00066 0.00053 -0.00046 0.00005 2.75182 R59 2.54751 0.00050 0.00017 0.00036 0.00051 2.54802 R60 2.05027 -0.00029 0.00001 -0.00088 -0.00087 2.04940 R61 2.04504 -0.00039 -0.00028 -0.00092 -0.00120 2.04383 A1 1.76148 -0.00054 -0.00345 -0.01102 -0.01447 1.74701 A2 1.83195 -0.00011 0.00190 0.00051 0.00240 1.83435 A3 1.95457 0.00053 0.00507 0.01245 0.01750 1.97208 A4 1.77569 0.00000 0.00414 -0.00225 0.00184 1.77753 A5 2.05441 0.00008 -0.00424 -0.00085 -0.00508 2.04932 A6 2.04999 -0.00008 -0.00304 -0.00100 -0.00412 2.04587 A7 1.74695 0.00084 -0.00311 -0.01176 -0.01489 1.73206 A8 1.81624 -0.00024 0.00841 0.00816 0.01662 1.83286 A9 1.98646 0.00012 -0.00551 -0.00380 -0.00919 1.97727 A10 1.86154 -0.00390 0.00230 0.00289 0.00508 1.86661 A11 1.96310 0.00183 0.00657 0.01021 0.01666 1.97977 A12 2.05774 0.00102 -0.00744 -0.00645 -0.01395 2.04379 A13 2.28389 -0.00050 -0.01485 -0.02987 -0.04473 2.23916 A14 2.07568 0.00010 0.00316 -0.00729 -0.00414 2.07154 A15 2.23768 -0.00766 -0.00135 -0.00700 -0.00835 2.22933 A16 1.96719 0.00019 0.00430 -0.00011 0.00418 1.97138 A17 1.96527 -0.00008 0.01661 0.01379 0.03040 1.99568 A18 1.87968 -0.00036 -0.00429 -0.00248 -0.00677 1.87291 A19 1.91148 -0.00232 0.00177 -0.01351 -0.01174 1.89974 A20 1.88442 0.00059 0.00032 0.00594 0.00626 1.89069 A21 1.90139 0.00008 -0.00588 0.00251 -0.00337 1.89801 A22 1.90468 -0.00056 0.00764 -0.00504 0.00260 1.90728 A23 1.88160 0.00053 -0.00267 0.00155 -0.00112 1.88049 A24 1.91979 -0.00038 -0.00324 0.00223 -0.00029 1.91950 A25 2.03740 -0.00017 -0.00724 -0.00755 -0.01554 2.02186 A26 2.09323 0.00109 0.00505 0.00403 0.00912 2.10235 A27 2.07638 -0.00111 -0.00282 -0.00238 -0.00520 2.07118 A28 2.10145 0.00004 -0.00067 -0.00036 -0.00098 2.10047 A29 2.24974 0.00024 -0.00117 0.00138 0.00026 2.25000 A30 2.00649 -0.00023 -0.00009 -0.00177 -0.00188 2.00461 A31 2.02656 -0.00001 0.00121 0.00038 0.00157 2.02813 A32 1.90169 0.00029 0.00042 0.00172 0.00213 1.90383 A33 1.90395 -0.00032 -0.00013 0.00244 0.00225 1.90620 A34 1.90576 0.00011 0.00012 -0.00259 -0.00244 1.90332 A35 1.90274 0.00034 -0.00477 0.00283 -0.00197 1.90077 A36 1.92447 -0.00039 0.00556 -0.00363 0.00199 1.92646 A37 1.92495 -0.00002 -0.00125 -0.00067 -0.00190 1.92306 A38 1.77370 0.00153 0.01291 -0.00216 0.01111 1.78481 A39 2.00430 -0.00470 0.00736 0.00708 0.01462 2.01892 A40 1.91012 0.00137 -0.00319 -0.00668 -0.01007 1.90005 A41 1.96183 0.00030 -0.01379 -0.00996 -0.02418 1.93764 A42 1.92946 -0.00025 -0.00088 -0.00513 -0.00591 1.92355 A43 1.88295 0.00175 -0.00185 0.01509 0.01310 1.89605 A44 1.91119 -0.00036 -0.00493 0.00040 -0.00467 1.90652 A45 1.87252 0.00040 0.00201 0.00183 0.00434 1.87685 A46 1.92065 0.00007 0.00024 0.00187 0.00190 1.92255 A47 2.05600 0.00045 -0.00170 -0.00132 -0.00323 2.05278 A48 1.83507 -0.00025 0.00598 0.00067 0.00676 1.84183 A49 1.86594 -0.00034 -0.00138 -0.00336 -0.00483 1.86111 A50 1.90940 0.00048 -0.00204 0.00756 0.00554 1.91494 A51 1.82577 0.00003 -0.00080 0.00135 0.00067 1.82644 A52 1.92511 0.00010 -0.00483 0.00406 -0.00082 1.92429 A53 1.97939 -0.00059 -0.00019 -0.00604 -0.00641 1.97298 A54 1.91588 0.00005 0.00145 -0.00418 -0.00273 1.91315 A55 1.90650 -0.00006 0.00609 -0.00217 0.00398 1.91048 A56 1.96858 -0.00066 -0.00573 -0.00071 -0.00633 1.96225 A57 1.95223 0.00166 -0.00234 -0.00371 -0.00551 1.94672 A58 1.85093 -0.00067 0.00485 -0.00586 -0.00121 1.84972 A59 1.90474 -0.00078 -0.00387 -0.00000 -0.00410 1.90065 A60 1.87889 0.00072 0.01359 0.01292 0.02652 1.90542 A61 1.90562 -0.00028 -0.00632 -0.00213 -0.00829 1.89733 A62 1.88836 -0.00026 0.00220 -0.00697 -0.00482 1.88354 A63 1.89992 0.00024 0.00565 0.00594 0.01170 1.91162 A64 1.95481 -0.00019 0.00228 -0.00239 -0.00014 1.95467 A65 1.79501 0.00008 -0.00297 0.00076 -0.00177 1.79324 A66 1.96081 0.00038 -0.00410 0.00333 -0.00077 1.96004 A67 1.95696 -0.00024 -0.00334 -0.00049 -0.00401 1.95296 A68 1.97718 -0.00055 -0.00455 -0.01594 -0.02055 1.95663 A69 1.96973 0.00038 0.00470 0.00973 0.01447 1.98420 A70 1.95949 0.00007 -0.00798 0.00082 -0.00747 1.95202 A71 1.77535 -0.00005 -0.00076 0.00147 0.00088 1.77623 A72 1.89648 0.00028 -0.00071 0.00125 0.00027 1.89675 A73 1.87415 -0.00012 0.01085 0.00339 0.01416 1.88831 A74 1.93629 -0.00062 -0.00409 -0.00502 -0.00903 1.92726 A75 1.84696 0.00059 0.00446 0.00411 0.00873 1.85568 A76 1.95895 0.00022 -0.00061 0.00036 -0.00037 1.95858 A77 1.93011 -0.00014 -0.00160 0.00378 0.00183 1.93194 A78 1.89829 0.00009 0.00139 -0.00144 0.00002 1.89831 A79 1.89264 -0.00013 0.00059 -0.00148 -0.00082 1.89182 A80 1.84524 -0.00126 0.00307 -0.00406 -0.00099 1.84425 A81 1.93236 0.00031 -0.00084 -0.00406 -0.00486 1.92749 A82 1.94631 0.00050 -0.00203 0.00346 0.00136 1.94767 A83 1.94638 0.00026 0.00399 -0.00160 0.00196 1.94834 A84 1.90073 0.00057 -0.00274 0.00721 0.00477 1.90550 A85 1.89297 -0.00036 -0.00155 -0.00075 -0.00198 1.89099 A86 1.97659 -0.00019 -0.00068 -0.00626 -0.00740 1.96919 A87 1.96532 -0.00007 0.00250 0.00092 0.00352 1.96884 A88 1.81402 -0.00046 -0.00095 0.00006 -0.00069 1.81333 A89 1.98291 0.00036 0.00135 -0.00270 -0.00123 1.98168 A90 1.87951 0.00022 -0.00190 -0.00028 -0.00205 1.87746 A91 1.82831 0.00012 -0.00092 0.00998 0.00899 1.83730 A92 2.15094 0.00024 -0.00467 0.00012 -0.00421 2.14674 A93 1.99898 -0.00179 0.00098 -0.00389 -0.00258 1.99640 A94 2.12905 0.00163 0.00613 0.00114 0.00759 2.13664 A95 2.15094 0.00036 -0.00066 0.00233 0.00147 2.15241 A96 2.13794 -0.00035 0.00011 -0.00200 -0.00209 2.13585 A97 1.99431 -0.00001 0.00099 -0.00035 0.00052 1.99483 A98 2.10378 -0.00003 0.00041 -0.00069 -0.00029 2.10348 A99 2.21636 0.00020 -0.00225 0.00159 -0.00067 2.21569 A100 1.96304 -0.00017 0.00185 -0.00089 0.00095 1.96400 A101 2.16166 0.00007 0.00066 0.00041 0.00105 2.16271 A102 1.99532 0.00011 0.00378 0.00033 0.00411 1.99944 A103 2.12618 -0.00018 -0.00445 -0.00078 -0.00523 2.12096 A104 2.09493 -0.00018 -0.00109 -0.00038 -0.00149 2.09343 A105 2.06487 0.00025 0.00088 0.00038 0.00128 2.06615 A106 2.12324 -0.00006 0.00016 0.00009 0.00026 2.12351 D1 -1.41308 -0.00074 -0.07740 -0.14926 -0.22674 -1.63981 D2 0.42704 -0.00094 -0.07370 -0.15518 -0.22890 0.19814 D3 2.66991 -0.00077 -0.07281 -0.14782 -0.22053 2.44938 D4 3.08065 0.00052 0.04394 0.09924 0.14314 -3.05939 D5 1.19603 0.00078 0.04173 0.10241 0.14417 1.34020 D6 -1.07065 0.00083 0.04539 0.10628 0.15167 -0.91898 D7 1.17684 0.00058 0.02051 0.05223 0.07271 1.24955 D8 3.00643 -0.00003 0.01869 0.03979 0.05847 3.06490 D9 -1.00733 0.00003 0.01432 0.03603 0.05038 -0.95694 D10 2.90989 -0.00186 0.01663 0.05490 0.07151 2.98140 D11 0.98712 0.00209 0.01315 0.05342 0.06652 1.05364 D12 -1.27538 0.00087 0.01991 0.05803 0.07801 -1.19737 D13 -0.84964 0.00177 0.02873 0.04660 0.07529 -0.77435 D14 1.03728 0.00072 0.03733 0.05186 0.08910 1.12638 D15 -2.96438 0.00030 0.03397 0.05335 0.08744 -2.87694 D16 2.11066 -0.00180 -0.08141 -0.20215 -0.28350 1.82716 D17 0.27319 -0.00130 -0.08191 -0.19331 -0.27522 -0.00203 D18 -1.95365 -0.00112 -0.08673 -0.20490 -0.29169 -2.24534 D19 3.02951 0.00013 -0.02684 -0.03627 -0.06304 2.96647 D20 0.95406 -0.00025 -0.02109 -0.04212 -0.06323 0.89083 D21 -1.15078 -0.00010 -0.01954 -0.04121 -0.06080 -1.21158 D22 -2.96939 0.00296 0.04137 0.04762 0.08894 -2.88045 D23 -0.84704 0.00187 0.03677 0.03773 0.07459 -0.77245 D24 1.27325 0.00191 0.03706 0.05728 0.09429 1.36754 D25 -1.27772 -0.00005 -0.07416 -0.01628 -0.09015 -1.36787 D26 0.87734 -0.00032 -0.08467 -0.01967 -0.10443 0.77291 D27 2.95312 -0.00015 -0.09004 -0.02791 -0.11815 2.83497 D28 1.91444 0.00053 0.05681 0.17614 0.23298 2.14741 D29 -2.43013 0.00062 0.05770 0.17646 0.23417 -2.19596 D30 -0.25614 0.00035 0.05902 0.17849 0.23747 -0.01867 D31 -1.93831 -0.00019 -0.04218 -0.12787 -0.17018 -2.10849 D32 2.33911 -0.00001 -0.04138 -0.12568 -0.16713 2.17197 D33 0.21801 -0.00019 -0.05326 -0.13794 -0.19100 0.02701 D34 -1.19387 0.00015 -0.01956 -0.02794 -0.04775 -1.24162 D35 2.99517 0.00030 -0.01824 -0.03224 -0.05023 2.94494 D36 0.93386 -0.00003 -0.02127 -0.03317 -0.05443 0.87943 D37 3.10201 0.00011 0.01536 0.01832 0.03385 3.13586 D38 -1.07066 -0.00017 0.02139 0.01166 0.03292 -1.03773 D39 1.03876 -0.00008 0.01780 0.01027 0.02801 1.06677 D40 -3.00619 -0.00155 -0.00743 0.02965 0.02204 -2.98415 D41 0.03849 -0.00054 0.03246 -0.00049 0.03215 0.07064 D42 -2.43401 -0.00065 0.00999 0.01961 0.02954 -2.40447 D43 -0.18369 -0.00005 0.00588 0.01950 0.02531 -0.15838 D44 1.84029 -0.00018 0.00549 0.01752 0.02300 1.86329 D45 2.65442 -0.00049 -0.00324 -0.02144 -0.02455 2.62987 D46 0.52844 -0.00006 -0.00148 -0.01904 -0.02026 0.50818 D47 -1.51968 -0.00006 -0.00584 -0.01921 -0.02490 -1.54458 D48 3.08885 -0.00318 0.04592 0.03745 0.08326 -3.11107 D49 0.93727 0.00134 0.03623 0.03547 0.07147 1.00874 D50 -1.16790 -0.00092 0.04859 0.02655 0.07501 -1.09289 D51 -0.86486 -0.00027 -0.01186 -0.04009 -0.05195 -0.91681 D52 1.41499 -0.00001 -0.00843 -0.04884 -0.05722 1.35777 D53 -2.89943 -0.00016 -0.00878 -0.03671 -0.04548 -2.94491 D54 1.24940 0.00054 0.01426 0.02022 0.03466 1.28407 D55 -0.89555 -0.00005 0.01695 0.01839 0.03519 -0.86036 D56 -2.97081 0.00030 0.01531 0.02297 0.03825 -2.93256 D57 -1.72618 0.00039 0.00169 0.01153 0.01340 -1.71278 D58 2.41205 -0.00019 0.00438 0.00970 0.01393 2.42598 D59 0.33679 0.00016 0.00274 0.01429 0.01698 0.35378 D60 0.11790 0.00079 -0.01438 0.01498 0.00038 0.11827 D61 -3.02448 -0.00048 0.00121 -0.01476 -0.01364 -3.03812 D62 3.09107 0.00083 -0.00193 0.02361 0.02162 3.11269 D63 -0.05131 -0.00044 0.01366 -0.00613 0.00760 -0.04371 D64 3.03049 0.00038 0.00442 0.01074 0.01501 3.04550 D65 -0.11676 0.00026 0.00287 0.00453 0.00722 -0.10955 D66 0.05571 0.00014 -0.00887 0.00158 -0.00722 0.04848 D67 -3.09154 0.00002 -0.01043 -0.00463 -0.01502 -3.10656 D68 -3.11589 -0.00074 0.00489 -0.02031 -0.01558 -3.13147 D69 0.02648 0.00052 -0.01087 0.00918 -0.00171 0.02477 D70 -0.00605 -0.00065 0.00313 -0.02073 -0.01775 -0.02379 D71 3.13632 0.00061 -0.01263 0.00876 -0.00388 3.13245 D72 3.13778 -0.00012 -0.00324 -0.00418 -0.00750 3.13028 D73 -0.00127 -0.00023 0.00206 -0.00651 -0.00450 -0.00576 D74 0.02824 -0.00021 -0.00144 -0.00373 -0.00525 0.02299 D75 -3.11081 -0.00032 0.00386 -0.00605 -0.00225 -3.11306 D76 1.25964 0.00021 0.01875 0.02106 0.03976 1.29941 D77 -2.99284 0.00020 0.01629 0.02404 0.04033 -2.95252 D78 -0.85504 -0.00025 0.02509 0.01389 0.03899 -0.81605 D79 -2.94734 0.00019 0.01593 0.02666 0.04258 -2.90476 D80 -0.91664 0.00018 0.01348 0.02964 0.04314 -0.87350 D81 1.22116 -0.00027 0.02227 0.01949 0.04180 1.26296 D82 -0.83169 0.00013 0.01488 0.02537 0.04021 -0.79148 D83 1.19900 0.00012 0.01242 0.02836 0.04078 1.23978 D84 -2.94638 -0.00033 0.02122 0.01820 0.03944 -2.90694 D85 -0.79832 0.00110 -0.05684 -0.00790 -0.06477 -0.86309 D86 -2.97947 0.00001 -0.04789 -0.00256 -0.05014 -3.02961 D87 1.23749 0.00036 -0.04589 -0.00734 -0.05307 1.18442 D88 1.21808 0.00010 -0.04480 -0.01297 -0.05793 1.16016 D89 -0.96307 -0.00099 -0.03586 -0.00763 -0.04330 -1.00637 D90 -3.02930 -0.00064 -0.03385 -0.01241 -0.04623 -3.07552 D91 -2.93335 0.00118 -0.05617 -0.01539 -0.07184 -3.00519 D92 1.16868 0.00009 -0.04722 -0.01005 -0.05721 1.11147 D93 -0.89754 0.00045 -0.04522 -0.01483 -0.06014 -0.95769 D94 1.77696 0.00034 -0.00177 -0.00747 -0.00930 1.76765 D95 -0.23160 0.00014 -0.00788 -0.01170 -0.01971 -0.25131 D96 -2.33923 0.00018 -0.00009 -0.01328 -0.01345 -2.35269 D97 -2.34180 0.00052 -0.00795 -0.00635 -0.01429 -2.35609 D98 1.93282 0.00032 -0.01407 -0.01058 -0.02469 1.90813 D99 -0.17481 0.00036 -0.00627 -0.01216 -0.01844 -0.19325 D100 -0.28292 0.00023 -0.00229 -0.00886 -0.01123 -0.29416 D101 -2.29149 0.00003 -0.00841 -0.01309 -0.02164 -2.31312 D102 1.88407 0.00007 -0.00062 -0.01467 -0.01538 1.86869 D103 -2.76473 -0.00001 -0.00774 0.00660 -0.00110 -2.76582 D104 -0.64573 0.00013 -0.00477 0.01115 0.00642 -0.63931 D105 1.32795 0.00008 0.00673 0.01607 0.02279 1.35073 D106 1.43912 -0.00029 -0.00465 -0.00019 -0.00480 1.43432 D107 -2.72507 -0.00015 -0.00168 0.00435 0.00272 -2.72235 D108 -0.75140 -0.00020 0.00982 0.00928 0.01909 -0.73231 D109 -0.70387 0.00009 -0.01083 0.01100 0.00023 -0.70364 D110 1.41513 0.00023 -0.00787 0.01555 0.00776 1.42288 D111 -2.89438 0.00018 0.00363 0.02047 0.02412 -2.87027 D112 3.00963 -0.00004 0.01944 -0.01284 0.00663 3.01625 D113 -1.22971 0.00022 0.02153 -0.00850 0.01295 -1.21676 D114 0.84684 0.00004 0.02203 -0.00895 0.01305 0.85989 D115 -1.08290 -0.00029 0.00798 -0.01641 -0.00835 -1.09125 D116 0.96095 -0.00003 0.01007 -0.01207 -0.00203 0.95893 D117 3.03750 -0.00022 0.01057 -0.01251 -0.00193 3.03558 D118 0.96652 -0.00003 0.01856 -0.00208 0.01646 0.98298 D119 3.01037 0.00023 0.02065 0.00226 0.02278 3.03315 D120 -1.19626 0.00004 0.02115 0.00181 0.02288 -1.17338 D121 0.64336 -0.00048 0.00017 -0.00675 -0.00664 0.63672 D122 -1.48080 0.00003 0.00370 0.00650 0.01016 -1.47064 D123 2.81205 -0.00022 0.00093 0.00323 0.00420 2.81624 D124 2.64356 -0.00063 0.00371 -0.01186 -0.00819 2.63537 D125 0.51939 -0.00013 0.00724 0.00139 0.00861 0.52800 D126 -1.47094 -0.00038 0.00447 -0.00188 0.00265 -1.46829 D127 -1.52937 -0.00024 -0.00445 -0.00767 -0.01220 -1.54157 D128 2.62966 0.00026 -0.00092 0.00557 0.00460 2.63425 D129 0.63932 0.00001 -0.00369 0.00231 -0.00137 0.63796 D130 -2.99019 -0.00051 0.01517 0.00005 0.01519 -2.97500 D131 1.19161 -0.00024 0.01221 0.00838 0.02060 1.21222 D132 -0.89677 -0.00033 0.01308 0.00563 0.01873 -0.87804 D133 1.19481 -0.00005 0.01822 0.00153 0.01978 1.21459 D134 -0.90658 0.00022 0.01526 0.00987 0.02520 -0.88138 D135 -2.99496 0.00013 0.01613 0.00711 0.02333 -2.97163 D136 -0.88517 0.00001 0.01721 0.00197 0.01918 -0.86598 D137 -2.98655 0.00027 0.01425 0.01030 0.02460 -2.96195 D138 1.20825 0.00019 0.01512 0.00755 0.02273 1.23098 D139 -1.21402 0.00094 -0.02043 0.02258 0.00219 -1.21183 D140 2.79815 0.00089 -0.02449 0.02963 0.00516 2.80330 D141 0.78158 0.00041 -0.02291 0.01908 -0.00388 0.77769 D142 0.83542 -0.00027 -0.01485 0.01392 -0.00092 0.83450 D143 -1.43560 -0.00031 -0.01892 0.02096 0.00204 -1.43355 D144 2.83102 -0.00080 -0.01734 0.01041 -0.00700 2.82402 D145 2.92840 0.00036 -0.01643 0.02137 0.00489 2.93329 D146 0.65738 0.00032 -0.02050 0.02841 0.00786 0.66524 D147 -1.35919 -0.00017 -0.01892 0.01786 -0.00118 -1.36037 D148 0.25440 -0.00088 -0.01605 0.02727 0.01149 0.26588 D149 -2.98276 0.00003 0.02321 -0.00251 0.02081 -2.96195 D150 2.53104 -0.00090 -0.01355 0.01670 0.00307 2.53411 D151 -0.70612 0.00001 0.02571 -0.01308 0.01240 -0.69372 D152 -1.70557 -0.00037 -0.01565 0.02121 0.00560 -1.69997 D153 1.34046 0.00054 0.02360 -0.00857 0.01493 1.35539 D154 -3.13842 -0.00025 0.01011 -0.00169 0.00836 -3.13006 D155 -0.01471 0.00003 0.00698 0.00438 0.01128 -0.00343 D156 0.00043 -0.00013 0.00434 0.00082 0.00513 0.00556 D157 3.12414 0.00014 0.00121 0.00688 0.00804 3.13219 D158 -0.02781 0.00018 -0.00096 0.00125 0.00027 -0.02754 D159 3.13227 -0.00011 0.00230 -0.00502 -0.00276 3.12951 D160 3.11985 0.00030 0.00070 0.00791 0.00855 3.12840 D161 -0.00325 0.00001 0.00397 0.00163 0.00553 0.00227 Item Value Threshold Converged? Maximum Force 0.007663 0.002500 NO RMS Force 0.000915 0.001667 YES Maximum Displacement 1.002151 0.010000 NO RMS Displacement 0.179383 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.434008 2.816674 0.755602 2 15 0 -2.245074 2.152510 -1.461756 3 8 0 -1.811137 2.238109 0.120149 4 8 0 0.413218 1.465988 0.864991 5 8 0 -3.584474 1.256095 -1.315636 6 8 0 0.302456 3.570671 -0.457482 7 8 0 -1.148842 1.236225 -2.138132 8 8 0 -2.242945 -1.250091 -1.920214 9 8 0 3.477774 -2.383270 2.863163 10 8 0 3.128747 0.068910 3.974459 11 8 0 -3.271879 -1.884882 1.560791 12 8 0 -4.100454 -3.258797 -1.644180 13 8 0 -6.495707 -0.067306 1.105443 14 8 0 2.635535 -0.455600 0.451889 15 8 0 -4.973866 -0.444130 -1.062126 16 8 0 -0.649847 3.584365 1.994487 17 8 0 -2.486081 3.468747 -2.070369 18 8 0 -6.476249 -2.235936 1.673077 19 8 0 5.617744 0.645580 0.642272 20 8 0 7.301687 -0.586559 -3.418137 21 7 0 4.705662 -1.230701 -0.355012 22 7 0 6.425878 -0.023823 -1.382857 23 6 0 1.715936 1.511471 1.496698 24 6 0 -3.767812 0.097359 -0.528026 25 6 0 3.663003 -1.406252 0.666048 26 6 0 2.212466 0.100666 1.706424 27 6 0 -2.626206 -0.935233 -0.584102 28 6 0 4.090639 -1.305877 2.157435 29 6 0 3.458567 0.028488 2.603599 30 6 0 -3.054572 -2.196675 0.194562 31 6 0 -4.389995 -2.739823 -0.342706 32 6 0 -5.457247 -1.635597 -0.430019 33 6 0 -6.164885 -1.355793 0.910694 34 6 0 5.583396 -0.136381 -0.295114 35 6 0 6.498068 -0.834798 -2.536589 36 6 0 4.695426 -2.060410 -1.465542 37 6 0 5.532264 -1.924401 -2.514000 38 1 0 -0.136357 4.402812 -0.709819 39 1 0 -1.458075 0.308483 -2.345578 40 1 0 -2.907415 -1.871788 -2.274198 41 1 0 4.165935 -2.904697 3.295027 42 1 0 3.566757 0.834954 4.370173 43 1 0 -2.415129 -1.709332 1.980643 44 1 0 -4.912157 -3.622307 -2.031974 45 1 0 -6.262681 0.426179 0.293907 46 1 0 7.058061 0.768851 -1.352292 47 1 0 1.627313 2.005240 2.471013 48 1 0 2.405883 2.066700 0.853266 49 1 0 -3.917507 0.398674 0.517597 50 1 0 3.276217 -2.419033 0.518629 51 1 0 1.411065 -0.511375 2.142983 52 1 0 -1.736097 -0.513327 -0.106728 53 1 0 5.174699 -1.302838 2.277891 54 1 0 4.139102 0.839352 2.324287 55 1 0 -2.287297 -2.970945 0.062326 56 1 0 -4.756993 -3.521156 0.329956 57 1 0 -6.247607 -1.990833 -1.105815 58 1 0 3.958314 -2.854998 -1.427770 59 1 0 5.499714 -2.600120 -3.357858 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1339870 0.0456961 0.0438938 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5078.7518074072 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.19741337 A.U. after 15 cycles Convg = 0.8880D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009113957 RMS 0.001447831 Step number 17 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.32D+00 RLast= 9.73D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00146 0.00237 0.00463 0.00537 0.00767 Eigenvalues --- 0.00858 0.00974 0.01204 0.01303 0.01320 Eigenvalues --- 0.01331 0.01359 0.01427 0.01944 0.02044 Eigenvalues --- 0.02456 0.02563 0.02596 0.02656 0.02667 Eigenvalues --- 0.02738 0.02790 0.02823 0.02860 0.03174 Eigenvalues --- 0.03245 0.03292 0.03610 0.03663 0.04082 Eigenvalues --- 0.04288 0.04340 0.04761 0.04905 0.04971 Eigenvalues --- 0.05097 0.05192 0.05208 0.05279 0.05340 Eigenvalues --- 0.05362 0.05432 0.05477 0.05547 0.05578 Eigenvalues --- 0.05756 0.05820 0.05861 0.05985 0.06217 Eigenvalues --- 0.06376 0.06614 0.06669 0.06813 0.07084 Eigenvalues --- 0.07240 0.07658 0.07903 0.08210 0.08749 Eigenvalues --- 0.09948 0.10126 0.11313 0.11601 0.12396 Eigenvalues --- 0.12903 0.13699 0.13904 0.14106 0.14673 Eigenvalues --- 0.15191 0.15394 0.15533 0.15743 0.15780 Eigenvalues --- 0.15995 0.15998 0.16002 0.16005 0.16035 Eigenvalues --- 0.16048 0.16135 0.16195 0.16411 0.16663 Eigenvalues --- 0.16937 0.17358 0.17591 0.18031 0.19638 Eigenvalues --- 0.20187 0.20262 0.21009 0.21446 0.21906 Eigenvalues --- 0.22034 0.22407 0.22565 0.22943 0.23069 Eigenvalues --- 0.23915 0.24262 0.24574 0.24776 0.24986 Eigenvalues --- 0.25005 0.25199 0.25410 0.25893 0.26323 Eigenvalues --- 0.26876 0.27120 0.27219 0.27765 0.27976 Eigenvalues --- 0.29231 0.33605 0.33847 0.33926 0.34129 Eigenvalues --- 0.34288 0.34305 0.34404 0.34421 0.34448 Eigenvalues --- 0.34453 0.34589 0.36465 0.37216 0.37469 Eigenvalues --- 0.38006 0.38350 0.38964 0.40891 0.41321 Eigenvalues --- 0.41431 0.41562 0.42189 0.46042 0.48036 Eigenvalues --- 0.48500 0.49057 0.50575 0.51197 0.51248 Eigenvalues --- 0.51358 0.51385 0.51978 0.52329 0.53938 Eigenvalues --- 0.55223 0.57037 0.60459 0.61052 0.62709 Eigenvalues --- 0.63091 0.67533 0.77106 0.77720 0.80096 Eigenvalues --- 0.91724 0.92826 0.93636 0.94310 0.94799 Eigenvalues --- 0.95987 0.96335 0.98012 1.00437 1.00680 Eigenvalues --- 1.038661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 1.33037 0.03308 -0.48099 0.66968 -0.54865 DIIS coeff's: 0.22612 0.04056 -0.21970 0.22218 -0.16915 DIIS coeff's: -0.19632 0.16993 0.08600 -0.11961 -0.24305 DIIS coeff's: 0.19877 0.00078 Cosine: 0.467 > 0.000 Length: 3.056 GDIIS step was calculated using 17 of the last 17 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.686 Iteration 1 RMS(Cart)= 0.12321825 RMS(Int)= 0.01295926 Iteration 2 RMS(Cart)= 0.01724828 RMS(Int)= 0.00058571 Iteration 3 RMS(Cart)= 0.00065503 RMS(Int)= 0.00025126 Iteration 4 RMS(Cart)= 0.00000093 RMS(Int)= 0.00025126 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06755 0.00288 0.00330 0.00079 0.00408 3.07163 R2 3.02008 0.00226 0.00377 0.00196 0.00573 3.02581 R3 3.03680 0.00314 0.00276 -0.00126 0.00149 3.03829 R4 2.78424 -0.00003 0.00008 0.00107 0.00115 2.78539 R5 3.10402 0.00260 0.00913 0.00478 0.01391 3.11793 R6 3.05815 -0.00594 0.00729 0.00215 0.00944 3.06759 R7 2.98720 0.00750 -0.00443 -0.00374 -0.00818 2.97902 R8 2.77794 -0.00098 0.00004 0.00013 0.00016 2.77811 R9 2.73730 0.00020 0.00340 -0.00031 0.00309 2.74039 R10 2.67021 -0.00185 -0.00174 0.00063 -0.00111 2.66911 R11 1.84061 -0.00009 0.00209 -0.00026 0.00183 1.84244 R12 1.88912 -0.00666 0.00920 -0.00216 0.00703 1.89616 R13 2.69325 -0.00011 0.00209 0.00372 0.00581 2.69907 R14 1.84510 0.00242 0.00178 0.00262 0.00441 1.84951 R15 2.69538 -0.00260 0.00280 0.00030 0.00310 2.69848 R16 1.82430 0.00072 -0.00113 0.00027 -0.00087 1.82344 R17 2.66557 0.00260 -0.00026 0.00499 0.00473 2.67030 R18 1.82754 -0.00025 -0.00056 -0.00042 -0.00098 1.82656 R19 2.67983 0.00034 -0.00163 -0.00039 -0.00202 2.67781 R20 1.83324 -0.00007 -0.00014 -0.00001 -0.00015 1.83310 R21 2.70370 0.00152 0.00171 0.00195 0.00366 2.70736 R22 1.83351 -0.00027 0.00018 -0.00006 0.00012 1.83362 R23 2.54066 0.00123 0.00184 0.00041 0.00225 2.54291 R24 1.84809 0.00046 0.00132 -0.00035 0.00097 1.84906 R25 2.67601 0.00178 -0.00125 0.00299 0.00176 2.67777 R26 2.71377 -0.00004 0.00119 0.00039 0.00201 2.71578 R27 2.69446 -0.00118 0.00237 0.00219 0.00452 2.69898 R28 2.70753 -0.00221 -0.00067 -0.00156 -0.00223 2.70529 R29 2.27775 -0.00142 -0.00016 -0.00050 -0.00066 2.27708 R30 2.30774 0.00063 0.00010 0.00168 0.00178 2.30952 R31 2.30249 0.00011 -0.00060 0.00054 -0.00007 2.30242 R32 2.77765 -0.00006 0.00283 -0.00181 0.00102 2.77867 R33 2.65339 -0.00122 0.00035 -0.00304 -0.00269 2.65070 R34 2.61971 -0.00087 0.00098 -0.00114 -0.00014 2.61957 R35 2.60867 -0.00031 0.00033 -0.00069 -0.00037 2.60829 R36 2.66846 0.00056 0.00188 -0.00022 0.00165 2.67010 R37 1.91686 -0.00003 0.00084 -0.00077 0.00007 1.91693 R38 2.85399 -0.00005 -0.00045 0.00062 0.00017 2.85416 R39 2.07091 -0.00030 -0.00034 -0.00082 -0.00116 2.06976 R40 2.06863 -0.00013 0.00015 0.00008 0.00023 2.06886 R41 2.91083 -0.00324 0.00261 -0.00067 0.00202 2.91284 R42 2.07571 -0.00103 0.00061 -0.00213 -0.00153 2.07419 R43 2.93801 0.00015 -0.00351 -0.00583 -0.00978 2.92823 R44 2.06756 0.00069 -0.00110 0.00061 -0.00049 2.06706 R45 2.90483 0.00010 -0.00196 -0.00063 -0.00231 2.90252 R46 2.07648 0.00013 -0.00044 0.00012 -0.00032 2.07616 R47 2.91597 0.00041 -0.00096 0.00267 0.00171 2.91768 R48 2.06853 0.00036 -0.00204 -0.00047 -0.00251 2.06602 R49 2.91478 0.00079 0.00197 0.00238 0.00409 2.91887 R50 2.06119 0.00093 -0.00144 -0.00026 -0.00171 2.05949 R51 2.06892 -0.00193 0.00055 -0.00128 -0.00073 2.06819 R52 2.90737 -0.00220 0.00327 -0.00254 0.00076 2.90813 R53 2.07499 -0.00006 -0.00095 -0.00004 -0.00099 2.07400 R54 2.90672 0.00107 -0.00182 0.00079 -0.00110 2.90562 R55 2.06806 0.00030 -0.00072 0.00031 -0.00041 2.06765 R56 2.91322 0.00054 0.00001 0.00005 0.00006 2.91328 R57 2.07660 -0.00046 0.00046 -0.00058 -0.00012 2.07648 R58 2.75182 -0.00083 0.00116 -0.00116 -0.00000 2.75182 R59 2.54802 0.00031 -0.00021 0.00097 0.00077 2.54879 R60 2.04940 -0.00003 0.00084 -0.00075 0.00009 2.04949 R61 2.04383 0.00003 0.00084 -0.00082 0.00002 2.04385 A1 1.74701 -0.00051 -0.00753 -0.00666 -0.01376 1.73325 A2 1.83435 -0.00048 0.00119 -0.00149 0.00012 1.83447 A3 1.97208 0.00042 0.00727 0.00829 0.01548 1.98756 A4 1.77753 0.00007 -0.00060 0.00128 0.00105 1.77858 A5 2.04932 0.00032 -0.00061 -0.00115 -0.00180 2.04753 A6 2.04587 0.00002 -0.00178 -0.00156 -0.00346 2.04242 A7 1.73206 0.00151 -0.00735 -0.00805 -0.01511 1.71695 A8 1.83286 0.00138 0.01203 0.00786 0.02014 1.85300 A9 1.97727 0.00044 -0.00485 -0.00221 -0.00711 1.97016 A10 1.86661 -0.00638 -0.00208 0.00574 0.00413 1.87074 A11 1.97977 0.00232 0.00532 0.00552 0.01075 1.99051 A12 2.04379 0.00056 -0.00382 -0.00832 -0.01212 2.03167 A13 2.23916 0.00114 -0.02728 -0.01513 -0.04241 2.19675 A14 2.07154 0.00021 -0.00790 -0.00230 -0.01020 2.06135 A15 2.22933 -0.00911 -0.00513 0.00176 -0.00336 2.22597 A16 1.97138 -0.00060 -0.00218 -0.00171 -0.00390 1.96748 A17 1.99568 -0.00208 0.00547 0.00536 0.01083 2.00651 A18 1.87291 0.00293 -0.00604 0.01192 0.00588 1.87879 A19 1.89974 -0.00043 0.00013 -0.00458 -0.00445 1.89528 A20 1.89069 -0.00024 0.00238 0.00017 0.00255 1.89324 A21 1.89801 0.00070 -0.00101 0.00215 0.00113 1.89915 A22 1.90728 -0.00025 0.00205 -0.00102 0.00103 1.90831 A23 1.88049 0.00149 -0.00105 0.00429 0.00324 1.88373 A24 1.91950 0.00056 0.00339 -0.00112 0.00081 1.92031 A25 2.02186 -0.00098 -0.00108 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A81 1.92749 0.00133 -0.00729 0.00335 -0.00390 1.92359 A82 1.94767 0.00046 0.00132 -0.00056 0.00076 1.94843 A83 1.94834 0.00042 0.00002 -0.00002 -0.00032 1.94802 A84 1.90550 0.00019 0.00449 0.00152 0.00600 1.91151 A85 1.89099 -0.00021 0.00352 0.00056 0.00420 1.89519 A86 1.96919 -0.00042 -0.00670 -0.00044 -0.00751 1.96168 A87 1.96884 0.00025 0.00518 0.00255 0.00795 1.97679 A88 1.81333 -0.00053 -0.00174 0.00003 -0.00168 1.81164 A89 1.98168 0.00038 0.00313 -0.00030 0.00291 1.98459 A90 1.87746 0.00084 0.00103 -0.00030 0.00070 1.87816 A91 1.83730 -0.00057 -0.00104 -0.00180 -0.00288 1.83443 A92 2.14674 0.00100 0.00118 -0.00033 0.00092 2.14766 A93 1.99640 -0.00065 -0.00252 0.00207 -0.00037 1.99603 A94 2.13664 -0.00030 0.00179 -0.00114 0.00073 2.13737 A95 2.15241 0.00041 -0.00015 -0.00034 -0.00042 2.15199 A96 2.13585 -0.00036 0.00027 0.00042 0.00077 2.13662 A97 1.99483 -0.00005 -0.00036 -0.00003 -0.00035 1.99448 A98 2.10348 0.00012 -0.00025 -0.00033 -0.00057 2.10291 A99 2.21569 0.00047 0.00107 0.00031 0.00139 2.21708 A100 1.96400 -0.00059 -0.00083 0.00004 -0.00080 1.96319 A101 2.16271 0.00011 0.00088 -0.00149 -0.00059 2.16212 A102 1.99944 -0.00061 0.00010 0.00016 0.00025 1.99968 A103 2.12096 0.00051 -0.00100 0.00137 0.00035 2.12131 A104 2.09343 0.00012 -0.00021 0.00024 0.00005 2.09348 A105 2.06615 0.00005 0.00005 0.00067 0.00071 2.06686 A106 2.12351 -0.00017 0.00016 -0.00090 -0.00074 2.12276 D1 -1.63981 0.00062 -0.11864 -0.08362 -0.20205 -1.84187 D2 0.19814 0.00040 -0.12025 -0.08483 -0.20539 -0.00725 D3 2.44938 0.00035 -0.11679 -0.08224 -0.19892 2.25046 D4 -3.05939 0.00002 0.07514 0.06342 0.13819 -2.92120 D5 1.34020 0.00066 0.07477 0.06651 0.14160 1.48180 D6 -0.91898 0.00035 0.07819 0.06830 0.14654 -0.77243 D7 1.24955 0.00035 0.04343 0.03103 0.07470 1.32425 D8 3.06490 -0.00031 0.03673 0.02388 0.06031 3.12521 D9 -0.95694 0.00018 0.03401 0.02234 0.05641 -0.90053 D10 2.98140 -0.00202 0.04044 0.05352 0.09350 3.07490 D11 1.05364 0.00391 0.04066 0.04802 0.08901 1.14266 D12 -1.19737 0.00181 0.03978 0.05423 0.09414 -1.10323 D13 -0.77435 0.00278 0.00679 0.04589 0.05275 -0.72160 D14 1.12638 0.00309 0.01708 0.05293 0.06990 1.19628 D15 -2.87694 0.00032 0.01460 0.05086 0.06548 -2.81145 D16 1.82716 -0.00105 -0.15280 -0.12848 -0.28147 1.54570 D17 -0.00203 -0.00098 -0.14955 -0.12467 -0.27408 -0.27612 D18 -2.24534 0.00110 -0.15213 -0.13079 -0.28287 -2.52821 D19 2.96647 0.00066 -0.03570 -0.01581 -0.05154 2.91493 D20 0.89083 -0.00006 -0.03520 -0.01990 -0.05509 0.83574 D21 -1.21158 -0.00010 -0.03619 -0.01867 -0.05484 -1.26642 D22 -2.88045 0.00549 0.06421 0.03306 0.09744 -2.78301 D23 -0.77245 0.00505 0.06505 0.02640 0.09133 -0.68111 D24 1.36754 0.00318 0.06373 0.03889 0.10258 1.47012 D25 -1.36787 0.00084 0.17718 0.00103 0.17820 -1.18967 D26 0.77291 0.00035 0.18582 -0.00450 0.18091 0.95382 D27 2.83497 0.00205 0.17496 -0.00434 0.17103 3.00600 D28 2.14741 0.00089 0.11519 0.16547 0.28153 2.42895 D29 -2.19596 0.00121 0.11554 0.16530 0.27997 -1.91600 D30 -0.01867 0.00130 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0.00399 0.01861 0.02259 -3.08848 D49 1.00874 0.00118 0.00304 0.01126 0.01423 1.02297 D50 -1.09289 0.00001 0.00388 0.01182 0.01585 -1.07703 D51 -0.91681 0.00120 -0.01590 0.00133 -0.01439 -0.93120 D52 1.35777 0.00158 -0.01279 0.00282 -0.00990 1.34787 D53 -2.94491 0.00071 -0.01256 0.00188 -0.01064 -2.95555 D54 1.28407 0.00027 0.01230 0.01318 0.02500 1.30907 D55 -0.86036 0.00005 0.01392 0.01143 0.02575 -0.83461 D56 -2.93256 -0.00007 0.01349 0.01375 0.02735 -2.90521 D57 -1.71278 0.00028 0.01367 0.00743 0.02061 -1.69218 D58 2.42598 0.00006 0.01528 0.00568 0.02136 2.44733 D59 0.35378 -0.00006 0.01486 0.00801 0.02295 0.37673 D60 0.11827 0.00040 0.00696 -0.00644 0.00059 0.11886 D61 -3.03812 -0.00008 0.00234 -0.00187 0.00044 -3.03769 D62 3.11269 0.00028 0.00541 -0.00067 0.00483 3.11752 D63 -0.04371 -0.00020 0.00080 0.00390 0.00467 -0.03904 D64 3.04550 0.00008 -0.00135 0.00103 -0.00031 3.04519 D65 -0.10955 0.00024 -0.00380 0.00427 0.00047 -0.10908 D66 0.04848 -0.00000 -0.00024 -0.00440 -0.00463 0.04385 D67 -3.10656 0.00016 -0.00269 -0.00115 -0.00386 -3.11042 D68 -3.13147 -0.00017 -0.00527 0.00382 -0.00137 -3.13285 D69 0.02477 0.00031 -0.00052 -0.00069 -0.00121 0.02356 D70 -0.02379 -0.00005 -0.00695 0.00609 -0.00079 -0.02458 D71 3.13245 0.00042 -0.00220 0.00158 -0.00063 3.13182 D72 3.13028 0.00010 -0.00165 0.00190 0.00027 3.13055 D73 -0.00576 -0.00018 -0.00025 -0.00220 -0.00241 -0.00818 D74 0.02299 -0.00002 0.00006 -0.00040 -0.00031 0.02268 D75 -3.11306 -0.00029 0.00147 -0.00450 -0.00300 -3.11605 D76 1.29941 -0.00030 -0.00056 -0.02424 -0.02463 1.27478 D77 -2.95252 0.00014 0.00045 -0.02206 -0.02176 -2.97427 D78 -0.81605 -0.00037 0.00076 -0.02807 -0.02733 -0.84338 D79 -2.90476 -0.00031 0.00072 -0.02311 -0.02223 -2.92700 D80 -0.87350 0.00012 0.00173 -0.02094 -0.01936 -0.89287 D81 1.26296 -0.00038 0.00204 -0.02695 -0.02493 1.23803 D82 -0.79148 -0.00023 0.00212 -0.02351 -0.02123 -0.81271 D83 1.23978 0.00021 0.00313 -0.02134 -0.01836 1.22142 D84 -2.90694 -0.00030 0.00344 -0.02735 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-0.00067 -0.02042 1.84827 D103 -2.76582 0.00087 -0.00235 0.00523 0.00306 -2.76277 D104 -0.63931 0.00070 0.00151 0.00547 0.00718 -0.63212 D105 1.35073 -0.00001 0.00699 0.00355 0.01048 1.36121 D106 1.43432 0.00037 -0.00383 0.00180 -0.00198 1.43234 D107 -2.72235 0.00019 0.00003 0.00204 0.00214 -2.72020 D108 -0.73231 -0.00052 0.00551 0.00012 0.00544 -0.72687 D109 -0.70364 0.00055 -0.00262 0.00639 0.00375 -0.69989 D110 1.42288 0.00037 0.00123 0.00662 0.00787 1.43075 D111 -2.87027 -0.00033 0.00672 0.00470 0.01117 -2.85909 D112 3.01625 0.00088 -0.01581 0.01465 -0.00105 3.01520 D113 -1.21676 0.00064 -0.01663 0.01346 -0.00304 -1.21979 D114 0.85989 0.00035 -0.01676 0.01176 -0.00493 0.85497 D115 -1.09125 0.00042 -0.00197 0.01117 0.00916 -1.08209 D116 0.95893 0.00018 -0.00278 0.00998 0.00718 0.96610 D117 3.03558 -0.00011 -0.00291 0.00828 0.00529 3.04086 D118 0.98298 -0.00022 0.00418 0.00933 0.01357 0.99654 D119 3.03315 -0.00046 0.00337 0.00814 0.01158 3.04473 D120 -1.17338 -0.00076 0.00324 0.00644 0.00969 -1.16369 D121 0.63672 0.00022 0.00592 -0.00501 0.00090 0.63762 D122 -1.47064 0.00053 0.01326 0.00231 0.01558 -1.45506 D123 2.81624 0.00040 0.01165 -0.00018 0.01176 2.82801 D124 2.63537 -0.00082 0.00256 -0.01236 -0.01004 2.62533 D125 0.52800 -0.00051 0.00990 -0.00503 0.00465 0.53265 D126 -1.46829 -0.00063 0.00829 -0.00752 0.00083 -1.46746 D127 -1.54157 0.00010 0.00277 -0.00851 -0.00601 -1.54758 D128 2.63425 0.00041 0.01011 -0.00118 0.00867 2.64292 D129 0.63796 0.00028 0.00850 -0.00367 0.00485 0.64281 D130 -2.97500 0.00054 -0.02355 0.00144 -0.02212 -2.99712 D131 1.21222 0.00007 -0.01354 0.00047 -0.01298 1.19923 D132 -0.87804 -0.00006 -0.02080 -0.00121 -0.02199 -0.90003 D133 1.21459 0.00014 -0.02053 0.00320 -0.01730 1.19729 D134 -0.88138 -0.00032 -0.01053 0.00222 -0.00817 -0.88954 D135 -2.97163 -0.00046 -0.01778 0.00054 -0.01717 -2.98880 D136 -0.86598 0.00048 -0.01758 0.00327 -0.01430 -0.88029 D137 -2.96195 0.00002 -0.00758 0.00230 -0.00517 -2.96712 D138 1.23098 -0.00012 -0.01483 0.00062 -0.01418 1.21680 D139 -1.21183 0.00157 0.02699 -0.00636 0.02059 -1.19124 D140 2.80330 0.00126 0.02282 -0.00931 0.01355 2.81685 D141 0.77769 0.00121 0.02173 -0.00674 0.01500 0.79269 D142 0.83450 -0.00008 0.01981 -0.01039 0.00936 0.84386 D143 -1.43355 -0.00039 0.01564 -0.01333 0.00232 -1.43124 D144 2.82402 -0.00044 0.01455 -0.01076 0.00376 2.82778 D145 2.93329 0.00029 0.02755 -0.00815 0.01938 2.95267 D146 0.66524 -0.00003 0.02338 -0.01109 0.01234 0.67757 D147 -1.36037 -0.00007 0.02229 -0.00852 0.01378 -1.34659 D148 0.26588 -0.00081 -0.02961 0.00582 -0.02375 0.24214 D149 -2.96195 -0.00015 -0.01904 0.01336 -0.00557 -2.96752 D150 2.53411 -0.00083 -0.03155 0.00726 -0.02442 2.50969 D151 -0.69372 -0.00017 -0.02098 0.01481 -0.00625 -0.69997 D152 -1.69997 0.00003 -0.02946 0.00561 -0.02385 -1.72382 D153 1.35539 0.00069 -0.01889 0.01315 -0.00567 1.34971 D154 -3.13006 -0.00036 0.00225 -0.00249 -0.00021 -3.13027 D155 -0.00343 -0.00021 0.00261 -0.00109 0.00153 -0.00190 D156 0.00556 -0.00006 0.00075 0.00193 0.00267 0.00823 D157 3.13219 0.00008 0.00111 0.00332 0.00441 3.13660 D158 -0.02754 0.00015 -0.00057 0.00122 0.00064 -0.02690 D159 3.12951 -0.00001 -0.00094 -0.00023 -0.00117 3.12835 D160 3.12840 -0.00002 0.00207 -0.00223 -0.00018 3.12822 D161 0.00227 -0.00017 0.00170 -0.00368 -0.00199 0.00028 Item Value Threshold Converged? Maximum Force 0.009114 0.002500 NO RMS Force 0.001448 0.001667 YES Maximum Displacement 0.772047 0.010000 NO RMS Displacement 0.126474 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.413646 2.715379 0.867487 2 15 0 -2.449658 2.346016 -1.187997 3 8 0 -1.823488 2.118522 0.321457 4 8 0 0.461910 1.375001 0.842907 5 8 0 -3.764295 1.404862 -1.042893 6 8 0 0.201531 3.536131 -0.370626 7 8 0 -1.466243 1.622023 -2.184919 8 8 0 -2.284019 -0.934686 -2.016593 9 8 0 3.507347 -2.590205 2.649381 10 8 0 3.100442 -0.193449 3.924501 11 8 0 -3.210166 -2.065052 1.365768 12 8 0 -4.027245 -3.030180 -1.987353 13 8 0 -6.505382 -0.391396 1.228639 14 8 0 2.685705 -0.519904 0.373604 15 8 0 -5.036684 -0.399240 -1.014558 16 8 0 -0.525065 3.426991 2.153475 17 8 0 -2.751008 3.755930 -1.475324 18 8 0 -6.391130 -2.617351 1.480668 19 8 0 5.673853 0.590320 0.737140 20 8 0 7.437038 -0.280124 -3.384464 21 7 0 4.790344 -1.194673 -0.436209 22 7 0 6.521095 0.101436 -1.324553 23 6 0 1.742617 1.382987 1.523100 24 6 0 -3.851507 0.137547 -0.425427 25 6 0 3.729663 -1.462370 0.546339 26 6 0 2.242721 -0.036295 1.652364 27 6 0 -2.659375 -0.814877 -0.643732 28 6 0 4.126226 -1.454449 2.044270 29 6 0 3.474465 -0.153487 2.562424 30 6 0 -3.004144 -2.189341 -0.030690 31 6 0 -4.320764 -2.727592 -0.618105 32 6 0 -5.446810 -1.683962 -0.534238 33 6 0 -6.137904 -1.627008 0.842641 34 6 0 5.660381 -0.107655 -0.265998 35 6 0 6.618925 -0.607314 -2.542974 36 6 0 4.806472 -1.929470 -1.611541 37 6 0 5.661309 -1.700936 -2.629473 38 1 0 -0.239169 4.394637 -0.509651 39 1 0 -1.669282 0.653613 -2.351584 40 1 0 -3.006367 -1.403331 -2.481865 41 1 0 4.134296 -2.991506 3.263357 42 1 0 3.656727 0.427803 4.413236 43 1 0 -2.351952 -1.932348 1.797999 44 1 0 -4.831339 -3.352024 -2.424794 45 1 0 -6.311348 0.224118 0.493167 46 1 0 7.148143 0.891123 -1.214085 47 1 0 1.617348 1.810295 2.523765 48 1 0 2.450023 1.982852 0.941452 49 1 0 -3.997471 0.281430 0.652880 50 1 0 3.372184 -2.471231 0.320723 51 1 0 1.438533 -0.674719 2.043189 52 1 0 -1.776738 -0.418371 -0.134794 53 1 0 5.206277 -1.453190 2.189962 54 1 0 4.151949 0.679134 2.348989 55 1 0 -2.200596 -2.895412 -0.276275 56 1 0 -4.630131 -3.619625 -0.065168 57 1 0 -6.234507 -1.987549 -1.237651 58 1 0 4.074702 -2.728823 -1.653782 59 1 0 5.649749 -2.305339 -3.526321 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1347067 0.0450682 0.0429556 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5070.1101342429 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.19970194 A.U. after 13 cycles Convg = 0.9552D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006026406 RMS 0.001273825 Step number 18 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.59D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00090 0.00237 0.00456 0.00595 0.00784 Eigenvalues --- 0.00939 0.00976 0.01206 0.01305 0.01321 Eigenvalues --- 0.01331 0.01362 0.01401 0.02042 0.02075 Eigenvalues --- 0.02457 0.02590 0.02595 0.02655 0.02667 Eigenvalues --- 0.02737 0.02791 0.02836 0.02864 0.03176 Eigenvalues --- 0.03226 0.03292 0.03593 0.03685 0.04066 Eigenvalues --- 0.04245 0.04337 0.04749 0.04899 0.04956 Eigenvalues --- 0.05090 0.05195 0.05220 0.05280 0.05308 Eigenvalues --- 0.05375 0.05451 0.05472 0.05524 0.05555 Eigenvalues --- 0.05774 0.05814 0.05873 0.05986 0.06323 Eigenvalues --- 0.06397 0.06656 0.06797 0.06922 0.07073 Eigenvalues --- 0.07223 0.07729 0.07862 0.08151 0.08649 Eigenvalues --- 0.09951 0.10138 0.11186 0.11609 0.12393 Eigenvalues --- 0.12868 0.13662 0.13859 0.14071 0.14639 Eigenvalues --- 0.15147 0.15371 0.15527 0.15697 0.15759 Eigenvalues --- 0.15989 0.15998 0.16002 0.16004 0.16014 Eigenvalues --- 0.16051 0.16138 0.16181 0.16447 0.16627 Eigenvalues --- 0.17213 0.17500 0.17681 0.18018 0.19643 Eigenvalues --- 0.20144 0.20326 0.20967 0.21398 0.21914 Eigenvalues --- 0.22077 0.22407 0.22655 0.23039 0.23134 Eigenvalues --- 0.23856 0.24226 0.24576 0.24819 0.25001 Eigenvalues --- 0.25040 0.25308 0.25657 0.25915 0.26317 Eigenvalues --- 0.26913 0.27125 0.27215 0.27556 0.27968 Eigenvalues --- 0.29207 0.33608 0.33827 0.33929 0.34069 Eigenvalues --- 0.34284 0.34306 0.34412 0.34429 0.34450 Eigenvalues --- 0.34452 0.34592 0.36462 0.37354 0.37464 Eigenvalues --- 0.37650 0.38381 0.38900 0.40536 0.41190 Eigenvalues --- 0.41380 0.41516 0.42188 0.42404 0.46185 Eigenvalues --- 0.48498 0.48919 0.50270 0.51200 0.51244 Eigenvalues --- 0.51354 0.51367 0.51632 0.52278 0.53529 Eigenvalues --- 0.55254 0.57247 0.58539 0.61033 0.61920 Eigenvalues --- 0.63051 0.67189 0.76350 0.77109 0.79583 Eigenvalues --- 0.91688 0.92697 0.93126 0.93997 0.94633 Eigenvalues --- 0.94801 0.96117 0.97290 0.98169 1.00576 Eigenvalues --- 1.029071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 1.21181 -0.08131 -0.41558 -0.22805 0.82965 DIIS coeff's: -0.31651 Cosine: 0.898 > 0.620 Length: 1.073 GDIIS step was calculated using 6 of the last 18 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.611 Iteration 1 RMS(Cart)= 0.09462611 RMS(Int)= 0.01857334 Iteration 2 RMS(Cart)= 0.02158305 RMS(Int)= 0.00148458 Iteration 3 RMS(Cart)= 0.00157863 RMS(Int)= 0.00004752 Iteration 4 RMS(Cart)= 0.00000698 RMS(Int)= 0.00004735 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004735 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.07163 0.00385 0.00014 0.00567 0.00581 3.07744 R2 3.02581 0.00090 0.00038 0.00541 0.00579 3.03160 R3 3.03829 0.00198 -0.00007 0.00064 0.00057 3.03886 R4 2.78539 -0.00035 0.00007 0.00099 0.00106 2.78645 R5 3.11793 0.00193 0.00098 0.01213 0.01311 3.13103 R6 3.06759 -0.00582 -0.00008 0.00564 0.00556 3.07315 R7 2.97902 0.00563 -0.00063 -0.00487 -0.00549 2.97352 R8 2.77811 -0.00099 -0.00008 -0.00009 -0.00017 2.77794 R9 2.74039 -0.00000 -0.00013 0.00250 0.00237 2.74276 R10 2.66911 -0.00028 -0.00117 0.00181 0.00064 2.66975 R11 1.84244 -0.00045 -0.00004 0.00144 0.00140 1.84384 R12 1.89616 -0.00603 -0.00048 0.00032 -0.00016 1.89600 R13 2.69907 -0.00135 0.00088 0.00259 0.00347 2.70254 R14 1.84951 -0.00042 0.00077 0.00059 0.00136 1.85088 R15 2.69848 -0.00338 -0.00178 0.00140 -0.00038 2.69810 R16 1.82344 0.00133 0.00009 0.00082 0.00091 1.82435 R17 2.67030 0.00129 0.00200 0.00306 0.00506 2.67536 R18 1.82656 0.00052 -0.00028 0.00053 0.00025 1.82682 R19 2.67781 0.00117 0.00008 -0.00114 -0.00106 2.67675 R20 1.83310 -0.00013 0.00010 -0.00036 -0.00026 1.83284 R21 2.70736 0.00045 -0.00057 0.00281 0.00224 2.70960 R22 1.83362 0.00002 -0.00012 0.00019 0.00008 1.83370 R23 2.54291 0.00056 0.00038 0.00221 0.00259 2.54550 R24 1.84906 -0.00032 0.00001 0.00081 0.00082 1.84988 R25 2.67777 0.00147 0.00090 0.00137 0.00229 2.68006 R26 2.71578 -0.00046 0.00043 -0.00076 -0.00029 2.71549 R27 2.69898 -0.00039 0.00005 0.00415 0.00418 2.70315 R28 2.70529 -0.00114 -0.00039 -0.00204 -0.00241 2.70288 R29 2.27708 -0.00150 -0.00039 -0.00084 -0.00123 2.27585 R30 2.30952 -0.00058 0.00036 0.00125 0.00161 2.31113 R31 2.30242 -0.00004 0.00005 -0.00009 -0.00004 2.30238 R32 2.77867 0.00065 -0.00063 -0.00033 -0.00097 2.77771 R33 2.65070 -0.00005 -0.00085 -0.00238 -0.00323 2.64748 R34 2.61957 -0.00074 -0.00048 -0.00027 -0.00075 2.61882 R35 2.60829 -0.00043 -0.00021 -0.00021 -0.00042 2.60787 R36 2.67010 0.00009 0.00001 0.00139 0.00140 2.67150 R37 1.91693 -0.00005 -0.00011 0.00005 -0.00006 1.91687 R38 2.85416 -0.00029 -0.00004 -0.00029 -0.00033 2.85383 R39 2.06976 -0.00042 -0.00004 -0.00148 -0.00152 2.06824 R40 2.06886 -0.00006 -0.00014 0.00028 0.00013 2.06899 R41 2.91284 -0.00316 -0.00098 -0.00207 -0.00304 2.90980 R42 2.07419 -0.00095 -0.00066 -0.00218 -0.00284 2.07134 R43 2.92823 0.00076 -0.00061 -0.00992 -0.01056 2.91767 R44 2.06706 0.00069 0.00045 0.00023 0.00068 2.06775 R45 2.90252 -0.00047 -0.00012 -0.00270 -0.00283 2.89969 R46 2.07616 0.00023 0.00005 0.00008 0.00013 2.07629 R47 2.91768 0.00083 -0.00121 0.00516 0.00393 2.92160 R48 2.06602 0.00056 0.00017 -0.00096 -0.00079 2.06523 R49 2.91887 0.00063 0.00067 0.00546 0.00611 2.92498 R50 2.05949 0.00166 0.00007 0.00024 0.00031 2.05979 R51 2.06819 -0.00189 -0.00094 -0.00000 -0.00094 2.06725 R52 2.90813 -0.00118 -0.00187 0.00101 -0.00085 2.90728 R53 2.07400 -0.00007 -0.00021 0.00001 -0.00021 2.07379 R54 2.90562 0.00087 -0.00059 0.00098 0.00039 2.90601 R55 2.06765 0.00041 0.00026 0.00009 0.00035 2.06800 R56 2.91328 0.00036 0.00029 0.00027 0.00056 2.91384 R57 2.07648 -0.00033 -0.00036 -0.00025 -0.00060 2.07588 R58 2.75182 -0.00110 -0.00021 -0.00028 -0.00050 2.75132 R59 2.54879 -0.00014 0.00027 0.00024 0.00051 2.54930 R60 2.04949 -0.00007 -0.00015 0.00004 -0.00011 2.04938 R61 2.04385 0.00002 -0.00015 0.00002 -0.00013 2.04373 A1 1.73325 -0.00021 -0.00201 -0.01087 -0.01287 1.72038 A2 1.83447 -0.00037 -0.00037 -0.00071 -0.00108 1.83339 A3 1.98756 0.00004 0.00143 0.01349 0.01491 2.00247 A4 1.77858 0.00068 0.00011 0.00368 0.00378 1.78236 A5 2.04753 0.00009 0.00026 -0.00264 -0.00236 2.04517 A6 2.04242 -0.00023 0.00013 -0.00450 -0.00438 2.03804 A7 1.71695 0.00251 -0.00169 -0.00321 -0.00483 1.71211 A8 1.85300 0.00034 0.00157 0.01278 0.01436 1.86736 A9 1.97016 0.00092 0.00043 -0.00128 -0.00083 1.96933 A10 1.87074 -0.00570 -0.00216 -0.00562 -0.00776 1.86298 A11 1.99051 0.00136 0.00155 0.01099 0.01253 2.00304 A12 2.03167 0.00061 -0.00004 -0.01201 -0.01204 2.01964 A13 2.19675 0.00466 -0.00389 -0.01879 -0.02268 2.17407 A14 2.06135 0.00209 -0.00076 -0.00096 -0.00172 2.05963 A15 2.22597 -0.00511 -0.00424 -0.00478 -0.00901 2.21695 A16 1.96748 -0.00102 -0.00035 -0.00603 -0.00638 1.96110 A17 2.00651 -0.00438 -0.00105 -0.00242 -0.00347 2.00303 A18 1.87879 -0.00061 0.00156 -0.00005 0.00151 1.88030 A19 1.89528 -0.00036 -0.00253 -0.00571 -0.00824 1.88704 A20 1.89324 -0.00081 0.00103 -0.00172 -0.00068 1.89255 A21 1.89915 0.00084 0.00164 0.00198 0.00362 1.90277 A22 1.90831 -0.00169 -0.00432 0.00064 -0.00368 1.90463 A23 1.88373 0.00100 0.00221 0.00122 0.00343 1.88716 A24 1.92031 0.00107 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-2.96712 -0.00001 -0.01027 0.02044 0.01015 -2.95697 D138 1.21680 -0.00009 -0.01360 0.02222 0.00861 1.22541 D139 -1.19124 0.00003 0.01719 -0.03103 -0.01383 -1.20507 D140 2.81685 0.00038 0.01555 -0.03123 -0.01569 2.80117 D141 0.79269 0.00019 0.01453 -0.02760 -0.01307 0.77962 D142 0.84386 0.00015 0.00838 -0.02251 -0.01407 0.82979 D143 -1.43124 0.00049 0.00674 -0.02272 -0.01593 -1.44716 D144 2.82778 0.00030 0.00571 -0.01909 -0.01331 2.81448 D145 2.95267 -0.00026 0.01167 -0.02511 -0.01340 2.93927 D146 0.67757 0.00008 0.01003 -0.02531 -0.01526 0.66232 D147 -1.34659 -0.00011 0.00901 -0.02168 -0.01264 -1.35923 D148 0.24214 -0.00002 -0.00527 0.00468 -0.00067 0.24147 D149 -2.96752 -0.00033 -0.00837 0.01009 0.00163 -2.96589 D150 2.50969 0.00013 -0.00527 0.00547 0.00027 2.50996 D151 -0.69997 -0.00019 -0.00837 0.01087 0.00257 -0.69740 D152 -1.72382 0.00060 -0.00318 0.00264 -0.00051 -1.72433 D153 1.34971 0.00028 -0.00628 0.00804 0.00178 1.35149 D154 -3.13027 -0.00030 -0.00423 0.00235 -0.00188 -3.13215 D155 -0.00190 -0.00014 -0.00155 0.00259 0.00104 -0.00086 D156 0.00823 -0.00015 -0.00126 0.00252 0.00124 0.00947 D157 3.13660 0.00001 0.00141 0.00275 0.00416 3.14076 D158 -0.02690 0.00020 0.00178 0.00098 0.00276 -0.02414 D159 3.12835 0.00002 -0.00099 0.00073 -0.00026 3.12808 D160 3.12822 0.00007 0.00189 -0.00354 -0.00164 3.12658 D161 0.00028 -0.00010 -0.00088 -0.00380 -0.00467 -0.00438 Item Value Threshold Converged? Maximum Force 0.006026 0.002500 NO RMS Force 0.001274 0.001667 YES Maximum Displacement 0.665448 0.010000 NO RMS Displacement 0.097052 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.415087 2.660679 0.875191 2 15 0 -2.606916 2.433322 -1.022987 3 8 0 -1.815523 2.002611 0.367485 4 8 0 0.511989 1.355099 0.777091 5 8 0 -3.899043 1.459030 -0.862299 6 8 0 0.107214 3.539748 -0.365941 7 8 0 -1.762262 1.871293 -2.225755 8 8 0 -2.299747 -0.722994 -2.011639 9 8 0 3.561152 -2.672794 2.514587 10 8 0 3.037478 -0.334772 3.894337 11 8 0 -3.162663 -2.128101 1.286468 12 8 0 -3.914807 -2.933326 -2.122154 13 8 0 -6.563121 -0.629481 1.219711 14 8 0 2.734582 -0.511761 0.330616 15 8 0 -5.061615 -0.413698 -0.992720 16 8 0 -0.489737 3.336996 2.183338 17 8 0 -2.920913 3.868303 -1.079536 18 8 0 -6.335613 -2.859661 1.324274 19 8 0 5.746395 0.565308 0.788340 20 8 0 7.542357 -0.156034 -3.349281 21 7 0 4.854958 -1.157219 -0.467900 22 7 0 6.609600 0.150599 -1.283929 23 6 0 1.748933 1.338907 1.536223 24 6 0 -3.913904 0.143973 -0.346237 25 6 0 3.782103 -1.454103 0.492020 26 6 0 2.259122 -0.080234 1.616160 27 6 0 -2.672532 -0.721426 -0.630961 28 6 0 4.159282 -1.487740 1.988829 29 6 0 3.468113 -0.221773 2.550425 30 6 0 -2.948288 -2.151965 -0.113489 31 6 0 -4.232284 -2.722891 -0.739810 32 6 0 -5.411918 -1.745447 -0.606072 33 6 0 -6.126274 -1.817306 0.758518 34 6 0 5.736001 -0.091336 -0.243371 35 6 0 6.711174 -0.507757 -2.530840 36 6 0 4.875582 -1.846286 -1.670088 37 6 0 5.742740 -1.585940 -2.670160 38 1 0 -0.346822 4.401166 -0.427875 39 1 0 -1.816907 0.877125 -2.349427 40 1 0 -2.989263 -1.212099 -2.506259 41 1 0 4.014163 -2.898440 3.336699 42 1 0 3.663322 0.140983 4.456924 43 1 0 -2.313483 -1.989007 1.733959 44 1 0 -4.699526 -3.273691 -2.580361 45 1 0 -6.382036 0.047768 0.536471 46 1 0 7.246888 0.925242 -1.133176 47 1 0 1.558353 1.711526 2.547502 48 1 0 2.483116 1.975230 1.031448 49 1 0 -4.075949 0.194656 0.736641 50 1 0 3.434620 -2.458196 0.230612 51 1 0 1.453535 -0.740693 1.965474 52 1 0 -1.810365 -0.318070 -0.093983 53 1 0 5.236480 -1.469809 2.154399 54 1 0 4.136455 0.631638 2.403065 55 1 0 -2.108987 -2.796980 -0.403018 56 1 0 -4.496397 -3.660454 -0.241014 57 1 0 -6.173586 -2.040545 -1.340577 58 1 0 4.134172 -2.633651 -1.750568 59 1 0 5.734259 -2.155559 -3.589448 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1353700 0.0445979 0.0422488 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5064.0279614404 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.20253355 A.U. after 13 cycles Convg = 0.3669D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008947792 RMS 0.001189959 Step number 19 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00088 0.00241 0.00420 0.00611 0.00763 Eigenvalues --- 0.00933 0.00952 0.01042 0.01317 0.01326 Eigenvalues --- 0.01332 0.01343 0.01400 0.02030 0.02049 Eigenvalues --- 0.02454 0.02586 0.02615 0.02651 0.02666 Eigenvalues --- 0.02739 0.02791 0.02835 0.02858 0.03152 Eigenvalues --- 0.03235 0.03299 0.03570 0.03669 0.04066 Eigenvalues --- 0.04179 0.04362 0.04766 0.04874 0.04930 Eigenvalues --- 0.05051 0.05126 0.05209 0.05232 0.05290 Eigenvalues --- 0.05376 0.05451 0.05479 0.05516 0.05619 Eigenvalues --- 0.05751 0.05809 0.05912 0.05987 0.06224 Eigenvalues --- 0.06408 0.06668 0.06769 0.06856 0.07081 Eigenvalues --- 0.07222 0.07733 0.07808 0.08145 0.08603 Eigenvalues --- 0.09962 0.10153 0.11195 0.11604 0.12436 Eigenvalues --- 0.12925 0.13598 0.13829 0.14047 0.14635 Eigenvalues --- 0.15144 0.15321 0.15422 0.15572 0.15756 Eigenvalues --- 0.15875 0.15998 0.16000 0.16008 0.16039 Eigenvalues --- 0.16053 0.16078 0.16208 0.16435 0.16530 Eigenvalues --- 0.17221 0.17396 0.17593 0.18048 0.19625 Eigenvalues --- 0.20145 0.20352 0.21131 0.21350 0.21930 Eigenvalues --- 0.22088 0.22408 0.22611 0.23044 0.23627 Eigenvalues --- 0.23734 0.24201 0.24588 0.24825 0.24879 Eigenvalues --- 0.25004 0.25243 0.25372 0.25904 0.26333 Eigenvalues --- 0.26928 0.27151 0.27257 0.27618 0.27968 Eigenvalues --- 0.29583 0.33602 0.33826 0.33928 0.34099 Eigenvalues --- 0.34284 0.34306 0.34409 0.34428 0.34450 Eigenvalues --- 0.34453 0.34542 0.36479 0.37286 0.37461 Eigenvalues --- 0.38213 0.38314 0.38946 0.41123 0.41303 Eigenvalues --- 0.41403 0.41607 0.42256 0.45771 0.47438 Eigenvalues --- 0.48498 0.49211 0.50593 0.51186 0.51246 Eigenvalues --- 0.51339 0.51401 0.51909 0.52400 0.54264 Eigenvalues --- 0.55407 0.57094 0.61023 0.61813 0.63002 Eigenvalues --- 0.66675 0.69102 0.75750 0.77114 0.79355 Eigenvalues --- 0.91830 0.92600 0.93501 0.94146 0.94441 Eigenvalues --- 0.94839 0.96139 0.97442 0.98137 1.00588 Eigenvalues --- 1.028141000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.653 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.90167 -1.47264 0.57097 Cosine: 0.982 > 0.840 Length: 1.024 GDIIS step was calculated using 3 of the last 19 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.522 Iteration 1 RMS(Cart)= 0.12326504 RMS(Int)= 0.02614839 Iteration 2 RMS(Cart)= 0.02438409 RMS(Int)= 0.00699929 Iteration 3 RMS(Cart)= 0.00705204 RMS(Int)= 0.00026445 Iteration 4 RMS(Cart)= 0.00025942 RMS(Int)= 0.00004743 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00004743 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.07744 0.00388 0.00152 0.00860 0.01012 3.08755 R2 3.03160 -0.00093 0.00101 0.00480 0.00582 3.03742 R3 3.03886 0.00094 -0.00018 0.00424 0.00407 3.04293 R4 2.78645 -0.00074 0.00016 0.00032 0.00048 2.78693 R5 3.13103 -0.00034 0.00202 0.00973 0.01175 3.14278 R6 3.07315 -0.00387 -0.00020 0.00115 0.00096 3.07410 R7 2.97352 0.00481 -0.00015 0.00425 0.00410 2.97762 R8 2.77794 -0.00083 -0.00013 -0.00062 -0.00075 2.77719 R9 2.74276 -0.00052 0.00019 0.00211 0.00230 2.74506 R10 2.66975 0.00368 0.00063 0.00617 0.00681 2.67655 R11 1.84384 -0.00078 0.00012 0.00054 0.00065 1.84449 R12 1.89600 -0.00547 -0.00217 -0.00681 -0.00899 1.88702 R13 2.70254 -0.00212 -0.00010 -0.00113 -0.00123 2.70131 R14 1.85088 -0.00097 -0.00067 0.00216 0.00149 1.85236 R15 2.69810 -0.00375 -0.00110 -0.00627 -0.00738 2.69072 R16 1.82435 0.00231 0.00069 0.00411 0.00480 1.82915 R17 2.67536 0.00052 0.00097 0.00649 0.00746 2.68281 R18 1.82682 0.00115 0.00041 0.00158 0.00199 1.82881 R19 2.67675 0.00145 0.00010 0.00025 0.00035 2.67710 R20 1.83284 -0.00010 -0.00008 -0.00013 -0.00021 1.83264 R21 2.70960 -0.00001 -0.00004 0.00379 0.00375 2.71335 R22 1.83370 0.00001 0.00000 -0.00016 -0.00016 1.83354 R23 2.54550 -0.00070 0.00055 0.00150 0.00205 2.54755 R24 1.84988 -0.00077 0.00010 0.00051 0.00061 1.85049 R25 2.68006 0.00060 0.00055 0.00246 0.00298 2.68304 R26 2.71549 -0.00136 -0.00074 -0.00412 -0.00478 2.71072 R27 2.70315 -0.00050 0.00062 0.00358 0.00419 2.70734 R28 2.70288 -0.00074 -0.00047 -0.00408 -0.00457 2.69831 R29 2.27585 -0.00058 -0.00038 -0.00100 -0.00138 2.27447 R30 2.31113 -0.00117 0.00023 0.00093 0.00115 2.31228 R31 2.30238 -0.00018 0.00000 -0.00019 -0.00018 2.30220 R32 2.77771 -0.00062 -0.00076 -0.00311 -0.00387 2.77384 R33 2.64748 0.00039 -0.00072 -0.00267 -0.00339 2.64408 R34 2.61882 -0.00053 -0.00031 -0.00128 -0.00159 2.61723 R35 2.60787 -0.00043 -0.00009 -0.00086 -0.00095 2.60692 R36 2.67150 -0.00013 0.00017 0.00208 0.00224 2.67374 R37 1.91687 -0.00003 -0.00005 0.00000 -0.00005 1.91682 R38 2.85383 -0.00023 -0.00021 -0.00029 -0.00050 2.85333 R39 2.06824 -0.00028 -0.00037 -0.00126 -0.00163 2.06660 R40 2.06899 -0.00000 -0.00001 -0.00009 -0.00009 2.06890 R41 2.90980 0.00045 -0.00203 0.00479 0.00277 2.91257 R42 2.07134 -0.00028 -0.00088 -0.00215 -0.00303 2.06831 R43 2.91767 0.00097 -0.00206 -0.00629 -0.00845 2.90923 R44 2.06775 0.00049 0.00047 0.00147 0.00194 2.06968 R45 2.89969 -0.00010 -0.00064 -0.00073 -0.00131 2.89838 R46 2.07629 0.00024 0.00016 0.00051 0.00066 2.07695 R47 2.92160 -0.00011 0.00134 0.00087 0.00222 2.92383 R48 2.06523 -0.00063 0.00038 -0.00376 -0.00338 2.06185 R49 2.92498 -0.00100 0.00166 0.00173 0.00339 2.92836 R50 2.05979 0.00209 0.00065 0.00325 0.00391 2.06370 R51 2.06725 -0.00069 -0.00022 -0.00084 -0.00106 2.06619 R52 2.90728 -0.00161 -0.00062 -0.00701 -0.00762 2.89966 R53 2.07379 0.00003 0.00020 -0.00023 -0.00003 2.07377 R54 2.90601 0.00028 0.00051 -0.00148 -0.00099 2.90503 R55 2.06800 0.00026 0.00029 0.00029 0.00058 2.06858 R56 2.91384 0.00019 0.00025 0.00193 0.00218 2.91602 R57 2.07588 -0.00007 -0.00025 -0.00055 -0.00080 2.07508 R58 2.75132 -0.00062 -0.00023 -0.00086 -0.00110 2.75023 R59 2.54930 -0.00039 0.00001 0.00033 0.00035 2.54965 R60 2.04938 -0.00009 -0.00008 -0.00001 -0.00009 2.04929 R61 2.04373 0.00007 -0.00006 0.00016 0.00010 2.04382 A1 1.72038 0.00047 -0.00196 -0.00598 -0.00793 1.71245 A2 1.83339 -0.00032 -0.00055 -0.00282 -0.00335 1.83004 A3 2.00247 -0.00088 0.00241 0.00471 0.00712 2.00959 A4 1.78236 0.00060 0.00147 0.00363 0.00509 1.78745 A5 2.04517 -0.00001 -0.00057 0.00010 -0.00048 2.04469 A6 2.03804 0.00025 -0.00103 -0.00071 -0.00172 2.03632 A7 1.71211 0.00370 0.00223 0.01327 0.01550 1.72762 A8 1.86736 -0.00034 0.00075 0.00751 0.00834 1.87570 A9 1.96933 -0.00007 0.00173 -0.00041 0.00122 1.97055 A10 1.86298 -0.00248 -0.00488 -0.01577 -0.02075 1.84223 A11 2.00304 -0.00072 0.00269 0.00472 0.00723 2.01027 A12 2.01964 0.00031 -0.00205 -0.00656 -0.00867 2.01096 A13 2.17407 0.00601 0.00196 0.00116 0.00312 2.17719 A14 2.05963 0.00274 0.00223 0.00358 0.00581 2.06544 A15 2.21695 0.00895 -0.00324 0.02313 0.01989 2.23684 A16 1.96110 -0.00129 -0.00184 -0.01064 -0.01248 1.94862 A17 2.00303 -0.00582 -0.00486 -0.02953 -0.03439 1.96864 A18 1.88030 -0.00089 -0.00104 0.00165 0.00061 1.88091 A19 1.88704 -0.00081 -0.00255 -0.01409 -0.01664 1.87040 A20 1.89255 -0.00062 -0.00108 -0.00116 -0.00224 1.89031 A21 1.90277 0.00025 0.00137 0.00174 0.00311 1.90588 A22 1.90463 -0.00109 -0.00204 -0.00214 -0.00418 1.90045 A23 1.88716 0.00012 0.00065 0.00136 0.00201 1.88918 A24 1.91996 0.00043 -0.00041 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0.00184 0.00054 0.00237 -0.10251 D66 0.03785 0.00022 -0.00144 0.00790 0.00646 0.04431 D67 -3.11228 0.00023 0.00028 0.00857 0.00885 -3.10343 D68 -3.13080 0.00001 0.00137 -0.00205 -0.00069 -3.13149 D69 0.02292 0.00034 0.00006 0.01191 0.01196 0.03488 D70 -0.01979 0.00005 0.00249 0.00235 0.00483 -0.01496 D71 3.13393 0.00037 0.00118 0.01630 0.01748 -3.13178 D72 3.13115 -0.00005 0.00020 -0.00072 -0.00052 3.13063 D73 -0.01047 -0.00001 -0.00036 -0.00069 -0.00105 -0.01152 D74 0.02050 -0.00009 -0.00093 -0.00518 -0.00611 0.01438 D75 -3.12112 -0.00005 -0.00149 -0.00515 -0.00665 -3.12777 D76 1.23092 -0.00026 -0.01331 0.01352 0.00024 1.23116 D77 -3.01440 0.00038 -0.01241 0.01528 0.00287 -3.01153 D78 -0.89008 0.00019 -0.01384 0.00818 -0.00566 -0.89574 D79 -2.96764 -0.00036 -0.01251 0.01324 0.00075 -2.96689 D80 -0.92978 0.00028 -0.01161 0.01500 0.00338 -0.92640 D81 1.19454 0.00009 -0.01304 0.00790 -0.00515 1.18939 D82 -0.85338 -0.00032 -0.01282 0.01360 0.00080 -0.85258 D83 1.18448 0.00032 -0.01192 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-2.27420 D102 1.86159 -0.00004 0.01236 0.01428 0.02663 1.88822 D103 -2.74700 0.00107 0.00651 0.01612 0.02263 -2.72437 D104 -0.61802 0.00015 0.00450 0.00490 0.00938 -0.60864 D105 1.38102 0.00030 0.00620 0.01229 0.01849 1.39951 D106 1.44270 0.00103 0.00547 0.01527 0.02074 1.46344 D107 -2.71150 0.00011 0.00346 0.00404 0.00748 -2.70402 D108 -0.71247 0.00026 0.00515 0.01143 0.01660 -0.69587 D109 -0.68482 0.00069 0.00597 0.01710 0.02305 -0.66178 D110 1.44416 -0.00023 0.00396 0.00587 0.00979 1.45395 D111 -2.84000 -0.00008 0.00566 0.01326 0.01891 -2.82109 D112 3.02467 -0.00011 0.00477 -0.00264 0.00214 3.02681 D113 -1.20946 -0.00005 0.00577 0.00241 0.00817 -1.20129 D114 0.86363 -0.00016 0.00555 -0.00396 0.00160 0.86523 D115 -1.07824 0.00033 -0.00092 0.00775 0.00682 -1.07142 D116 0.97081 0.00039 0.00008 0.01281 0.01285 0.98366 D117 3.04391 0.00029 -0.00014 0.00644 0.00628 3.05018 D118 1.00026 -0.00033 -0.00230 0.00212 -0.00018 1.00008 D119 3.04931 -0.00026 -0.00130 0.00717 0.00585 3.05516 D120 -1.16078 -0.00037 -0.00152 0.00080 -0.00072 -1.16150 D121 0.61899 0.00085 -0.00904 -0.01116 -0.02017 0.59882 D122 -1.45757 0.00064 -0.00582 0.00072 -0.00511 -1.46268 D123 2.81802 0.00036 -0.00821 -0.01218 -0.02036 2.79766 D124 2.58859 -0.00017 -0.01431 -0.02950 -0.04383 2.54476 D125 0.51203 -0.00037 -0.01109 -0.01762 -0.02878 0.48326 D126 -1.49557 -0.00066 -0.01348 -0.03052 -0.04402 -1.53959 D127 -1.57442 0.00056 -0.01084 -0.01479 -0.02566 -1.60007 D128 2.63221 0.00036 -0.00763 -0.00291 -0.01060 2.62161 D129 0.62461 0.00007 -0.01001 -0.01581 -0.02585 0.59877 D130 -2.98750 0.00041 0.01112 -0.02139 -0.01026 -2.99777 D131 1.20744 0.00048 0.00773 -0.01345 -0.00573 1.20171 D132 -0.89337 0.00043 0.00969 -0.02184 -0.01214 -0.90551 D133 1.20841 -0.00036 0.01039 -0.02659 -0.01618 1.19223 D134 -0.87983 -0.00029 0.00701 -0.01865 -0.01164 -0.89147 D135 -2.98064 -0.00035 0.00896 -0.02704 -0.01805 -2.99869 D136 -0.86872 -0.00011 0.00971 -0.02042 -0.01070 -0.87943 D137 -2.95697 -0.00004 0.00632 -0.01248 -0.00617 -2.96313 D138 1.22541 -0.00009 0.00828 -0.02086 -0.01258 1.21283 D139 -1.20507 0.00014 -0.01265 0.01788 0.00526 -1.19981 D140 2.80117 0.00069 -0.01142 0.01553 0.00412 2.80529 D141 0.77962 0.00041 -0.01062 0.01621 0.00560 0.78523 D142 0.82979 0.00015 -0.00941 0.00261 -0.00678 0.82301 D143 -1.44716 0.00070 -0.00819 0.00026 -0.00792 -1.45508 D144 2.81448 0.00042 -0.00738 0.00094 -0.00644 2.80804 D145 2.93927 -0.00030 -0.01209 0.01086 -0.00123 2.93804 D146 0.66232 0.00025 -0.01086 0.00850 -0.00237 0.65995 D147 -1.35923 -0.00003 -0.01006 0.00918 -0.00088 -1.36011 D148 0.24147 -0.00001 0.00677 -0.01650 -0.00969 0.23178 D149 -2.96589 -0.00045 0.00243 -0.00905 -0.00657 -2.97246 D150 2.50996 0.00041 0.00741 -0.01128 -0.00392 2.50604 D151 -0.69740 -0.00003 0.00307 -0.00383 -0.00080 -0.69820 D152 -1.72433 0.00074 0.00687 -0.00851 -0.00164 -1.72597 D153 1.35149 0.00030 0.00253 -0.00105 0.00147 1.35297 D154 -3.13215 -0.00019 -0.00082 -0.00775 -0.00857 -3.14072 D155 -0.00086 -0.00006 0.00003 -0.00063 -0.00060 -0.00146 D156 0.00947 -0.00023 -0.00021 -0.00778 -0.00799 0.00148 D157 3.14076 -0.00010 0.00064 -0.00067 -0.00002 3.14074 D158 -0.02414 0.00013 0.00111 0.00451 0.00562 -0.01852 D159 3.12808 -0.00001 0.00022 -0.00284 -0.00261 3.12548 D160 3.12658 0.00012 -0.00072 0.00381 0.00309 3.12966 D161 -0.00438 -0.00001 -0.00160 -0.00354 -0.00514 -0.00953 Item Value Threshold Converged? Maximum Force 0.008948 0.002500 NO RMS Force 0.001190 0.001667 YES Maximum Displacement 0.606855 0.010000 NO RMS Displacement 0.124171 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.358357 2.612537 0.898195 2 15 0 -2.658350 2.471913 -0.897018 3 8 0 -1.741227 1.917444 0.374720 4 8 0 0.613629 1.344511 0.722494 5 8 0 -3.958359 1.512016 -0.710262 6 8 0 0.103688 3.572755 -0.309029 7 8 0 -1.964240 1.989132 -2.226655 8 8 0 -2.368277 -0.634658 -1.950102 9 8 0 3.602493 -2.807377 2.293284 10 8 0 2.952727 -0.606720 3.826416 11 8 0 -3.355089 -2.228157 1.229970 12 8 0 -4.015946 -2.769025 -2.244936 13 8 0 -6.717752 -0.658962 1.183941 14 8 0 2.861034 -0.481325 0.256654 15 8 0 -5.152898 -0.318697 -0.955157 16 8 0 -0.432400 3.223171 2.238573 17 8 0 -2.929863 3.914202 -0.820367 18 8 0 -6.555232 -2.897789 1.125858 19 8 0 5.868063 0.500264 0.884196 20 8 0 7.815327 -0.036892 -3.214575 21 7 0 4.995408 -1.129253 -0.499927 22 7 0 6.805965 0.179419 -1.173110 23 6 0 1.809300 1.273058 1.544305 24 6 0 -3.997365 0.168810 -0.262622 25 6 0 3.884973 -1.453860 0.403484 26 6 0 2.317666 -0.148704 1.541862 27 6 0 -2.774604 -0.713485 -0.581866 28 6 0 4.206270 -1.578038 1.903951 29 6 0 3.472617 -0.364014 2.527836 30 6 0 -3.104045 -2.166008 -0.162886 31 6 0 -4.378489 -2.660477 -0.859862 32 6 0 -5.538374 -1.666806 -0.685218 33 6 0 -6.300207 -1.823155 0.647561 34 6 0 5.883728 -0.095235 -0.184610 35 6 0 6.941743 -0.410410 -2.452000 36 6 0 5.043336 -1.748176 -1.737993 37 6 0 5.951738 -1.450257 -2.690060 38 1 0 -0.369347 4.426352 -0.291401 39 1 0 -1.927746 0.994302 -2.304859 40 1 0 -3.050386 -1.085058 -2.491134 41 1 0 3.685106 -2.874142 3.255382 42 1 0 3.593337 -0.283231 4.475677 43 1 0 -2.518985 -2.122200 1.709754 44 1 0 -4.785343 -3.080206 -2.747542 45 1 0 -6.466615 0.066267 0.575765 46 1 0 7.460599 0.921673 -0.950859 47 1 0 1.564140 1.570956 2.567590 48 1 0 2.568507 1.943530 1.128743 49 1 0 -4.173667 0.165514 0.817584 50 1 0 3.528066 -2.434976 0.072494 51 1 0 1.499303 -0.834786 1.801751 52 1 0 -1.917313 -0.372691 0.000694 53 1 0 5.276147 -1.565975 2.122630 54 1 0 4.143785 0.498846 2.505840 55 1 0 -2.274768 -2.814020 -0.473764 56 1 0 -4.674687 -3.628409 -0.443181 57 1 0 -6.285136 -1.883038 -1.460707 58 1 0 4.286108 -2.509716 -1.888541 59 1 0 5.964772 -1.967521 -3.639800 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1384966 0.0428491 0.0404773 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5035.1817039539 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.20620996 A.U. after 12 cycles Convg = 0.9434D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008095324 RMS 0.001142528 Step number 20 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00127 0.00243 0.00414 0.00606 0.00644 Eigenvalues --- 0.00827 0.00959 0.00998 0.01308 0.01323 Eigenvalues --- 0.01329 0.01338 0.01409 0.01877 0.02044 Eigenvalues --- 0.02451 0.02577 0.02600 0.02651 0.02667 Eigenvalues --- 0.02738 0.02791 0.02833 0.02859 0.03146 Eigenvalues --- 0.03251 0.03281 0.03556 0.03638 0.04060 Eigenvalues --- 0.04242 0.04380 0.04740 0.04838 0.04860 Eigenvalues --- 0.05025 0.05109 0.05204 0.05263 0.05294 Eigenvalues --- 0.05398 0.05443 0.05486 0.05525 0.05574 Eigenvalues --- 0.05729 0.05805 0.05922 0.05996 0.06250 Eigenvalues --- 0.06465 0.06754 0.06773 0.06860 0.07096 Eigenvalues --- 0.07230 0.07738 0.07836 0.08216 0.08755 Eigenvalues --- 0.09996 0.10321 0.11167 0.11587 0.12476 Eigenvalues --- 0.13080 0.13537 0.13856 0.14135 0.14634 Eigenvalues --- 0.15211 0.15356 0.15571 0.15745 0.15841 Eigenvalues --- 0.15897 0.15999 0.16002 0.16020 0.16035 Eigenvalues --- 0.16051 0.16097 0.16238 0.16375 0.16722 Eigenvalues --- 0.17223 0.17371 0.17625 0.18166 0.19648 Eigenvalues --- 0.20150 0.20491 0.21195 0.21329 0.21953 Eigenvalues --- 0.22083 0.22406 0.22585 0.22939 0.23658 Eigenvalues --- 0.24114 0.24566 0.24706 0.24802 0.25003 Eigenvalues --- 0.25073 0.25254 0.25622 0.25905 0.26316 Eigenvalues --- 0.27004 0.27233 0.27532 0.27726 0.27980 Eigenvalues --- 0.29683 0.33614 0.33859 0.33928 0.34122 Eigenvalues --- 0.34293 0.34306 0.34407 0.34428 0.34453 Eigenvalues --- 0.34499 0.34563 0.36617 0.37298 0.37495 Eigenvalues --- 0.38212 0.38286 0.38939 0.41100 0.41280 Eigenvalues --- 0.41410 0.41523 0.42263 0.46435 0.47229 Eigenvalues --- 0.48498 0.49144 0.50546 0.51172 0.51247 Eigenvalues --- 0.51340 0.51391 0.51734 0.52550 0.54444 Eigenvalues --- 0.55385 0.57088 0.61017 0.61788 0.62977 Eigenvalues --- 0.65272 0.67954 0.75850 0.77111 0.79396 Eigenvalues --- 0.91777 0.92592 0.93520 0.94323 0.94509 Eigenvalues --- 0.95042 0.96079 0.97496 0.98105 1.00601 Eigenvalues --- 1.027931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.580 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.57246 -1.09279 -0.46930 0.98963 Cosine: 0.753 > 0.710 Length: 1.109 GDIIS step was calculated using 4 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.22615556 RMS(Int)= 0.00883766 Iteration 2 RMS(Cart)= 0.01755106 RMS(Int)= 0.00024804 Iteration 3 RMS(Cart)= 0.00029968 RMS(Int)= 0.00011798 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00011798 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08755 0.00125 -0.00127 0.00383 0.00256 3.09011 R2 3.03742 -0.00386 -0.00535 -0.00162 -0.00698 3.03044 R3 3.04293 -0.00104 0.00056 0.00110 0.00166 3.04458 R4 2.78693 -0.00091 -0.00142 -0.00048 -0.00190 2.78503 R5 3.14278 -0.00567 -0.01386 -0.00188 -0.01575 3.12704 R6 3.07410 -0.00444 -0.01169 -0.00706 -0.01875 3.05535 R7 2.97762 0.00479 0.01330 0.00866 0.02196 2.99959 R8 2.77719 -0.00011 -0.00050 -0.00041 -0.00091 2.77627 R9 2.74506 -0.00152 -0.00298 -0.00259 -0.00556 2.73949 R10 2.67655 0.00154 0.00466 -0.00213 0.00253 2.67908 R11 1.84449 -0.00077 -0.00217 -0.00052 -0.00269 1.84180 R12 1.88702 -0.00256 -0.01202 -0.00852 -0.02054 1.86648 R13 2.70131 -0.00284 -0.00826 -0.00375 -0.01201 2.68929 R14 1.85236 -0.00145 -0.00422 0.00375 -0.00047 1.85189 R15 2.69072 -0.00161 -0.00709 -0.00664 -0.01373 2.67699 R16 1.82915 0.00293 0.00313 0.00761 0.01074 1.83989 R17 2.68281 0.00007 -0.00305 0.00944 0.00639 2.68920 R18 1.82881 0.00106 0.00198 0.00106 0.00304 1.83185 R19 2.67710 0.00105 0.00275 0.00082 0.00357 2.68067 R20 1.83264 -0.00003 0.00016 -0.00005 0.00010 1.83274 R21 2.71335 -0.00047 -0.00264 0.00317 0.00053 2.71389 R22 1.83354 0.00024 -0.00025 0.00023 -0.00002 1.83352 R23 2.54755 -0.00207 -0.00240 -0.00107 -0.00347 2.54408 R24 1.85049 -0.00120 -0.00104 -0.00099 -0.00203 1.84847 R25 2.68304 0.00007 -0.00122 0.00525 0.00404 2.68707 R26 2.71072 -0.00130 -0.00458 -0.00274 -0.00734 2.70337 R27 2.70734 0.00006 -0.00425 0.00076 -0.00359 2.70375 R28 2.69831 0.00085 0.00085 -0.00125 -0.00051 2.69780 R29 2.27447 0.00056 0.00051 -0.00042 0.00009 2.27455 R30 2.31228 -0.00136 -0.00194 0.00023 -0.00171 2.31057 R31 2.30220 -0.00018 -0.00002 0.00015 0.00012 2.30232 R32 2.77384 -0.00112 -0.00272 -0.00302 -0.00574 2.76810 R33 2.64408 0.00124 0.00240 -0.00021 0.00219 2.64627 R34 2.61723 -0.00006 -0.00038 -0.00153 -0.00191 2.61533 R35 2.60692 -0.00013 0.00005 -0.00070 -0.00066 2.60627 R36 2.67374 -0.00053 -0.00107 0.00013 -0.00094 2.67280 R37 1.91682 -0.00003 -0.00007 -0.00026 -0.00033 1.91650 R38 2.85333 0.00014 -0.00028 0.00119 0.00091 2.85424 R39 2.06660 0.00016 0.00100 0.00004 0.00104 2.06765 R40 2.06890 0.00001 -0.00035 -0.00030 -0.00065 2.06825 R41 2.91257 -0.00021 0.00117 -0.00878 -0.00766 2.90492 R42 2.06831 0.00073 0.00125 0.00040 0.00165 2.06996 R43 2.90923 0.00205 0.01034 0.00615 0.01651 2.92574 R44 2.06968 -0.00026 0.00124 0.00001 0.00125 2.07093 R45 2.89838 0.00034 0.00301 0.00248 0.00551 2.90389 R46 2.07695 0.00006 0.00063 0.00022 0.00085 2.07780 R47 2.92383 -0.00007 -0.00246 -0.00090 -0.00324 2.92058 R48 2.06185 0.00035 0.00095 0.00255 0.00350 2.06535 R49 2.92836 -0.00298 -0.00528 -0.01075 -0.01606 2.91230 R50 2.06370 0.00148 0.00377 0.00462 0.00839 2.07209 R51 2.06619 0.00007 0.00061 -0.00488 -0.00428 2.06191 R52 2.89966 0.00041 -0.00467 -0.00261 -0.00719 2.89247 R53 2.07377 0.00016 0.00108 0.00029 0.00136 2.07513 R54 2.90503 -0.00032 0.00032 -0.00145 -0.00110 2.90393 R55 2.06858 -0.00004 0.00055 0.00004 0.00059 2.06917 R56 2.91602 -0.00005 0.00090 0.00077 0.00166 2.91769 R57 2.07508 0.00033 -0.00002 0.00023 0.00021 2.07529 R58 2.75023 0.00003 -0.00037 -0.00131 -0.00167 2.74856 R59 2.54965 -0.00049 -0.00083 0.00025 -0.00057 2.54907 R60 2.04929 -0.00012 -0.00009 -0.00053 -0.00062 2.04867 R61 2.04382 0.00006 0.00010 -0.00010 0.00001 2.04383 A1 1.71245 0.00175 0.01577 0.00453 0.02031 1.73276 A2 1.83004 -0.00100 -0.00147 -0.00992 -0.01142 1.81862 A3 2.00959 -0.00156 -0.01900 -0.00392 -0.02295 1.98664 A4 1.78745 -0.00003 -0.00009 0.00092 0.00089 1.78834 A5 2.04469 -0.00014 0.00273 0.00192 0.00455 2.04924 A6 2.03632 0.00110 0.00471 0.00564 0.01026 2.04658 A7 1.72762 0.00083 0.02634 -0.00598 0.02018 1.74780 A8 1.87570 -0.00252 -0.02262 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0.01462 0.01192 0.61074 D122 -1.46268 -0.00111 -0.01704 0.01943 0.00227 -1.46041 D123 2.79766 -0.00103 -0.01810 0.00806 -0.00999 2.78767 D124 2.54476 0.00137 0.00396 0.01802 0.02206 2.56682 D125 0.48326 0.00026 -0.01034 0.02283 0.01241 0.49567 D126 -1.53959 0.00034 -0.01140 0.01146 0.00015 -1.53944 D127 -1.60007 0.00089 0.00522 0.03175 0.03705 -1.56302 D128 2.62161 -0.00022 -0.00908 0.03656 0.02741 2.64902 D129 0.59877 -0.00014 -0.01013 0.02519 0.01514 0.61391 D130 -2.99777 0.00017 0.01101 -0.01130 -0.00035 -2.99812 D131 1.20171 0.00022 0.00530 -0.01354 -0.00826 1.19346 D132 -0.90551 0.00043 0.01135 -0.01451 -0.00316 -0.90866 D133 1.19223 -0.00012 0.00207 -0.00836 -0.00634 1.18590 D134 -0.89147 -0.00007 -0.00364 -0.01060 -0.01424 -0.90571 D135 -2.99869 0.00014 0.00241 -0.01156 -0.00914 -3.00783 D136 -0.87943 -0.00032 0.00201 -0.00916 -0.00718 -0.88661 D137 -2.96313 -0.00027 -0.00370 -0.01140 -0.01509 -2.97822 D138 1.21283 -0.00006 0.00235 -0.01237 -0.00999 1.20284 D139 -1.19981 -0.00108 -0.01017 -0.00401 -0.01425 -1.21406 D140 2.80529 -0.00041 -0.00289 0.00152 -0.00135 2.80393 D141 0.78523 -0.00051 -0.00483 0.00325 -0.00157 0.78365 D142 0.82301 0.00029 -0.00582 -0.00275 -0.00870 0.81430 D143 -1.45508 0.00096 0.00146 0.00277 0.00419 -1.45089 D144 2.80804 0.00086 -0.00048 0.00451 0.00397 2.81201 D145 2.93804 -0.00042 -0.01291 -0.00116 -0.01417 2.92386 D146 0.65995 0.00025 -0.00562 0.00436 -0.00128 0.65867 D147 -1.36011 0.00014 -0.00757 0.00610 -0.00150 -1.36162 D148 0.23178 0.00082 0.01830 0.01515 0.03360 0.26538 D149 -2.97246 0.00007 0.00090 0.00171 0.00279 -2.96967 D150 2.50604 0.00089 0.02179 0.01348 0.03512 2.54116 D151 -0.69820 0.00014 0.00439 0.00005 0.00432 -0.69389 D152 -1.72597 0.00061 0.02293 0.01499 0.03788 -1.68809 D153 1.35297 -0.00015 0.00553 0.00155 0.00707 1.36004 D154 -3.14072 0.00003 -0.00372 -0.00909 -0.01278 3.12968 D155 -0.00146 -0.00005 -0.00239 -0.00863 -0.01103 -0.01249 D156 0.00148 -0.00010 -0.00787 -0.00406 -0.01191 -0.01043 D157 3.14074 -0.00019 -0.00654 -0.00361 -0.01016 3.13058 D158 -0.01852 -0.00009 0.00115 -0.00121 -0.00008 -0.01860 D159 3.12548 -0.00000 -0.00020 -0.00168 -0.00188 3.12360 D160 3.12966 -0.00003 0.00280 -0.00241 0.00035 3.13001 D161 -0.00953 0.00006 0.00145 -0.00289 -0.00145 -0.01098 Item Value Threshold Converged? Maximum Force 0.008095 0.002500 NO RMS Force 0.001143 0.001667 YES Maximum Displacement 0.907760 0.010000 NO RMS Displacement 0.232369 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.306313 2.427005 1.165953 2 15 0 -2.445902 2.409584 -0.861878 3 8 0 -1.684971 1.854377 0.498618 4 8 0 0.657090 1.176844 0.882042 5 8 0 -3.840243 1.597495 -0.759685 6 8 0 0.221200 3.520172 0.106501 7 8 0 -1.667345 1.755893 -2.080935 8 8 0 -2.450507 -0.683414 -1.879626 9 8 0 3.608356 -3.065892 1.938000 10 8 0 2.999943 -1.174119 3.696791 11 8 0 -3.821765 -2.185794 1.206695 12 8 0 -4.307831 -2.619320 -2.309462 13 8 0 -7.001046 -0.274704 0.977274 14 8 0 3.006308 -0.494883 0.178181 15 8 0 -5.269090 -0.061698 -1.022608 16 8 0 -0.458502 2.862202 2.565757 17 8 0 -2.598798 3.870393 -0.894016 18 8 0 -7.032007 -2.518659 0.908924 19 8 0 5.875239 0.476921 0.953785 20 8 0 8.071635 0.340863 -3.048920 21 7 0 5.152300 -1.070378 -0.601419 22 7 0 6.944507 0.353611 -1.058408 23 6 0 1.877948 1.038394 1.651396 24 6 0 -4.082947 0.278989 -0.298672 25 6 0 4.013037 -1.498447 0.213757 26 6 0 2.408499 -0.364236 1.471265 27 6 0 -2.953442 -0.733161 -0.549275 28 6 0 4.273136 -1.837449 1.701861 29 6 0 3.531943 -0.717841 2.458284 30 6 0 -3.469877 -2.138696 -0.166708 31 6 0 -4.740992 -2.482354 -0.947086 32 6 0 -5.796449 -1.372743 -0.819797 33 6 0 -6.644286 -1.468353 0.467014 34 6 0 5.978242 -0.032212 -0.153091 35 6 0 7.166742 -0.116830 -2.373620 36 6 0 5.276971 -1.563879 -1.888389 37 6 0 6.220635 -1.151852 -2.759765 38 1 0 -0.284350 4.350670 0.174444 39 1 0 -1.906039 0.801550 -2.169246 40 1 0 -3.082323 -1.165298 -2.453170 41 1 0 3.537630 -3.159017 2.904579 42 1 0 3.534732 -0.797411 4.412173 43 1 0 -3.018217 -2.099731 1.742888 44 1 0 -5.064045 -2.892003 -2.852767 45 1 0 -6.615789 0.424269 0.411745 46 1 0 7.565463 1.087802 -0.736055 47 1 0 1.658061 1.217368 2.708176 48 1 0 2.615915 1.763307 1.293945 49 1 0 -4.287439 0.314108 0.776874 50 1 0 3.648341 -2.416362 -0.261003 51 1 0 1.593453 -1.091009 1.599559 52 1 0 -2.116614 -0.471193 0.103109 53 1 0 5.335655 -1.889520 1.967675 54 1 0 4.209858 0.127814 2.584117 55 1 0 -2.698928 -2.875605 -0.428333 56 1 0 -5.163876 -3.416983 -0.564239 57 1 0 -6.517731 -1.494209 -1.638966 58 1 0 4.549762 -2.325258 -2.146778 59 1 0 6.295771 -1.574156 -3.752619 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1466404 0.0406346 0.0388791 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5012.1189642078 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.20863681 A.U. after 13 cycles Convg = 0.6956D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.026480460 RMS 0.002723002 Step number 21 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 8.68D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00133 0.00249 0.00429 0.00489 0.00688 Eigenvalues --- 0.00829 0.00951 0.00992 0.01200 0.01308 Eigenvalues --- 0.01329 0.01357 0.01403 0.01792 0.02058 Eigenvalues --- 0.02461 0.02570 0.02595 0.02655 0.02666 Eigenvalues --- 0.02738 0.02792 0.02833 0.02861 0.03175 Eigenvalues --- 0.03247 0.03320 0.03556 0.03613 0.04139 Eigenvalues --- 0.04225 0.04314 0.04721 0.04785 0.04865 Eigenvalues --- 0.04995 0.05096 0.05197 0.05272 0.05322 Eigenvalues --- 0.05376 0.05427 0.05488 0.05518 0.05682 Eigenvalues --- 0.05775 0.05787 0.05806 0.06040 0.06294 Eigenvalues --- 0.06469 0.06644 0.06829 0.07041 0.07085 Eigenvalues --- 0.07320 0.07757 0.07931 0.08286 0.08673 Eigenvalues --- 0.09892 0.10225 0.11149 0.11578 0.12076 Eigenvalues --- 0.12911 0.13588 0.13835 0.14219 0.14710 Eigenvalues --- 0.15260 0.15529 0.15698 0.15769 0.15818 Eigenvalues --- 0.15997 0.16000 0.16002 0.16011 0.16047 Eigenvalues --- 0.16070 0.16144 0.16283 0.16465 0.16664 Eigenvalues --- 0.17294 0.17495 0.17701 0.18074 0.19559 Eigenvalues --- 0.20148 0.20505 0.21297 0.21428 0.21816 Eigenvalues --- 0.22083 0.22403 0.22714 0.23438 0.23959 Eigenvalues --- 0.24179 0.24415 0.24558 0.24787 0.25003 Eigenvalues --- 0.25077 0.25397 0.25768 0.25925 0.26431 Eigenvalues --- 0.26965 0.27154 0.27486 0.27611 0.27985 Eigenvalues --- 0.29853 0.33606 0.33830 0.33931 0.34071 Eigenvalues --- 0.34284 0.34306 0.34408 0.34422 0.34447 Eigenvalues --- 0.34470 0.34610 0.36525 0.37260 0.37542 Eigenvalues --- 0.38209 0.38457 0.39011 0.41006 0.41230 Eigenvalues --- 0.41403 0.41501 0.42262 0.45624 0.48204 Eigenvalues --- 0.48502 0.49162 0.50771 0.51221 0.51248 Eigenvalues --- 0.51343 0.51456 0.51610 0.52900 0.54357 Eigenvalues --- 0.55607 0.57085 0.61015 0.61843 0.63034 Eigenvalues --- 0.66268 0.67326 0.77101 0.77640 0.79722 Eigenvalues --- 0.91658 0.92767 0.93133 0.94279 0.94780 Eigenvalues --- 0.96074 0.96244 0.98009 0.99801 1.00588 Eigenvalues --- 1.032071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.79161 0.43796 -0.22957 Cosine: 0.993 > 0.840 Length: 1.031 GDIIS step was calculated using 3 of the last 21 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.417 Iteration 1 RMS(Cart)= 0.20709471 RMS(Int)= 0.02994914 Iteration 2 RMS(Cart)= 0.02617286 RMS(Int)= 0.01059971 Iteration 3 RMS(Cart)= 0.01091295 RMS(Int)= 0.00060306 Iteration 4 RMS(Cart)= 0.00060044 RMS(Int)= 0.00003294 Iteration 5 RMS(Cart)= 0.00000098 RMS(Int)= 0.00003294 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09011 -0.00137 0.00075 0.00177 0.00252 3.09263 R2 3.03044 -0.00347 0.00116 -0.00538 -0.00422 3.02622 R3 3.04458 -0.00171 0.00025 -0.00419 -0.00394 3.04064 R4 2.78503 0.00059 0.00021 -0.00048 -0.00027 2.78476 R5 3.12704 -0.00280 0.00249 -0.00605 -0.00355 3.12348 R6 3.05535 0.00597 0.00172 -0.00891 -0.00719 3.04817 R7 2.99959 -0.00258 -0.00152 0.00485 0.00334 3.00292 R8 2.77627 0.00104 0.00001 -0.00007 -0.00006 2.77621 R9 2.73949 -0.00060 0.00070 -0.00474 -0.00403 2.73546 R10 2.67908 0.00608 0.00043 0.00004 0.00048 2.67956 R11 1.84180 0.00062 0.00030 -0.00080 -0.00050 1.84130 R12 1.86648 0.00732 0.00093 -0.00679 -0.00586 1.86061 R13 2.68929 -0.00057 0.00093 -0.00772 -0.00679 2.68250 R14 1.85189 0.00055 0.00018 0.00067 0.00085 1.85274 R15 2.67699 0.00186 0.00049 -0.00748 -0.00699 2.67000 R16 1.83989 -0.00090 -0.00047 0.00801 0.00754 1.84742 R17 2.68920 0.00044 0.00016 0.00755 0.00771 2.69691 R18 1.83185 -0.00118 -0.00007 0.00133 0.00125 1.83310 R19 2.68067 -0.00079 -0.00028 0.00183 0.00155 2.68222 R20 1.83274 0.00036 -0.00003 0.00011 0.00008 1.83282 R21 2.71389 -0.00007 0.00031 -0.00042 -0.00011 2.71378 R22 1.83352 -0.00005 -0.00001 0.00003 0.00002 1.83353 R23 2.54408 -0.00144 0.00050 -0.00240 -0.00190 2.54218 R24 1.84847 0.00008 0.00023 -0.00150 -0.00126 1.84720 R25 2.68707 -0.00058 -0.00007 0.00364 0.00355 2.69062 R26 2.70337 -0.00020 0.00018 -0.00298 -0.00285 2.70052 R27 2.70375 -0.00110 0.00071 -0.00269 -0.00193 2.70182 R28 2.69780 0.00193 -0.00039 0.00140 0.00100 2.69879 R29 2.27455 0.00120 -0.00014 0.00029 0.00015 2.27471 R30 2.31057 -0.00061 0.00026 -0.00142 -0.00116 2.30941 R31 2.30232 0.00002 -0.00003 0.00017 0.00014 2.30246 R32 2.76810 -0.00180 0.00013 -0.00432 -0.00419 2.76390 R33 2.64627 0.00043 -0.00051 0.00164 0.00112 2.64739 R34 2.61533 0.00085 0.00001 -0.00022 -0.00021 2.61512 R35 2.60627 0.00030 -0.00003 -0.00008 -0.00012 2.60615 R36 2.67280 -0.00016 0.00030 -0.00158 -0.00128 2.67152 R37 1.91650 0.00007 0.00002 -0.00020 -0.00017 1.91632 R38 2.85424 0.00028 -0.00013 0.00093 0.00080 2.85504 R39 2.06765 0.00024 -0.00025 0.00038 0.00014 2.06778 R40 2.06825 0.00012 0.00005 -0.00005 -0.00000 2.06825 R41 2.90492 0.00516 0.00093 -0.00685 -0.00591 2.89901 R42 2.06996 0.00064 -0.00043 0.00176 0.00133 2.07129 R43 2.92574 -0.00304 -0.00224 0.00458 0.00237 2.92811 R44 2.07093 -0.00041 0.00008 -0.00031 -0.00023 2.07069 R45 2.90389 -0.00076 -0.00060 -0.00033 -0.00094 2.90296 R46 2.07780 -0.00028 -0.00001 0.00009 0.00008 2.07788 R47 2.92058 -0.00082 0.00050 -0.00094 -0.00043 2.92015 R48 2.06535 0.00035 -0.00063 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3.02981 0.00154 0.00276 -0.00044 0.00229 3.03209 D120 -1.18458 0.00078 0.00194 -0.00154 0.00037 -1.18421 D121 0.61074 0.00075 -0.00297 0.01591 0.01299 0.62374 D122 -1.46041 0.00102 -0.00069 0.02057 0.01984 -1.44056 D123 2.78767 0.00101 -0.00108 0.00965 0.00852 2.79619 D124 2.56682 0.00005 -0.00612 0.00978 0.00373 2.57054 D125 0.49567 0.00032 -0.00383 0.01443 0.01058 0.50624 D126 -1.53944 0.00031 -0.00423 0.00352 -0.00075 -1.54019 D127 -1.56302 -0.00069 -0.00568 0.02423 0.01866 -1.54436 D128 2.64902 -0.00042 -0.00340 0.02888 0.02551 2.67453 D129 0.61391 -0.00043 -0.00379 0.01797 0.01419 0.62809 D130 -2.99812 -0.00018 -0.00095 0.01289 0.01192 -2.98620 D131 1.19346 -0.00028 0.00017 0.00763 0.00778 1.20124 D132 -0.90866 0.00001 -0.00089 0.00945 0.00856 -0.90011 D133 1.18590 -0.00039 -0.00100 0.00622 0.00521 1.19110 D134 -0.90571 -0.00049 0.00012 0.00096 0.00106 -0.90465 D135 -3.00783 -0.00020 -0.00093 0.00278 0.00184 -3.00599 D136 -0.88661 -0.00002 -0.00040 0.00798 0.00757 -0.87904 D137 -2.97822 -0.00012 0.00072 0.00273 0.00343 -2.97479 D138 1.20284 0.00017 -0.00034 0.00454 0.00421 1.20705 D139 -1.21406 -0.00030 0.00174 -0.01384 -0.01212 -1.22617 D140 2.80393 -0.00026 0.00051 -0.00451 -0.00399 2.79994 D141 0.78365 0.00008 0.00067 -0.00521 -0.00453 0.77912 D142 0.81430 -0.00026 0.00011 -0.01083 -0.01075 0.80355 D143 -1.45089 -0.00022 -0.00112 -0.00150 -0.00263 -1.45352 D144 2.81201 0.00013 -0.00096 -0.00220 -0.00317 2.80884 D145 2.92386 -0.00019 0.00111 -0.01332 -0.01224 2.91163 D146 0.65867 -0.00015 -0.00012 -0.00399 -0.00411 0.65456 D147 -1.36162 0.00019 0.00005 -0.00469 -0.00465 -1.36626 D148 0.26538 -0.00023 -0.00385 0.03004 0.02620 0.29158 D149 -2.96967 0.00038 -0.00087 0.01741 0.01655 -2.95312 D150 2.54116 0.00011 -0.00343 0.02925 0.02582 2.56698 D151 -0.69389 0.00073 -0.00045 0.01662 0.01617 -0.67772 D152 -1.68809 -0.00043 -0.00345 0.03121 0.02775 -1.66035 D153 1.36004 0.00019 -0.00047 0.01857 0.01809 1.37814 D154 3.12968 0.00018 0.00029 -0.00653 -0.00623 3.12345 D155 -0.01249 0.00002 0.00090 -0.00607 -0.00517 -0.01767 D156 -0.01043 0.00007 0.00027 -0.00491 -0.00464 -0.01507 D157 3.13058 -0.00009 0.00088 -0.00446 -0.00358 3.12700 D158 -0.01860 -0.00001 0.00055 0.00093 0.00147 -0.01713 D159 3.12360 0.00016 -0.00009 0.00046 0.00038 3.12397 D160 3.13001 -0.00006 0.00027 0.00174 0.00200 3.13201 D161 -0.01098 0.00010 -0.00037 0.00127 0.00091 -0.01008 Item Value Threshold Converged? Maximum Force 0.026480 0.002500 NO RMS Force 0.002723 0.001667 NO Maximum Displacement 0.954926 0.010000 NO RMS Displacement 0.212167 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.273150 2.165297 1.343120 2 15 0 -2.443831 2.465024 -0.617610 3 8 0 -1.623785 1.659165 0.569874 4 8 0 0.737177 1.012304 0.880141 5 8 0 -3.856203 1.687896 -0.561803 6 8 0 0.215064 3.428948 0.474881 7 8 0 -1.758576 2.029073 -1.983458 8 8 0 -2.554784 -0.604610 -1.845875 9 8 0 3.587200 -3.338204 1.299581 10 8 0 2.917899 -1.857893 3.330502 11 8 0 -4.108606 -2.215076 1.096964 12 8 0 -4.457706 -2.413697 -2.454265 13 8 0 -7.197598 -0.111148 0.828754 14 8 0 3.154281 -0.492320 0.026805 15 8 0 -5.346853 0.127099 -1.047057 16 8 0 -0.459563 2.361640 2.791666 17 8 0 -2.548360 3.911360 -0.382098 18 8 0 -7.304659 -2.346452 0.649536 19 8 0 5.900284 0.332267 1.138554 20 8 0 8.444909 0.861278 -2.616623 21 7 0 5.347131 -0.942204 -0.706573 22 7 0 7.147681 0.543028 -0.760041 23 6 0 1.912649 0.736635 1.678674 24 6 0 -4.177227 0.341656 -0.253268 25 6 0 4.154024 -1.501311 -0.071692 26 6 0 2.467102 -0.609344 1.274317 27 6 0 -3.091438 -0.704682 -0.535524 28 6 0 4.304141 -2.121394 1.340354 29 6 0 3.524073 -1.155377 2.246177 30 6 0 -3.695021 -2.099449 -0.255882 31 6 0 -4.945865 -2.324665 -1.106648 32 6 0 -5.945740 -1.166423 -0.959196 33 6 0 -6.856072 -1.291747 0.281685 34 6 0 6.110015 0.012993 -0.022298 35 6 0 7.489757 0.299578 -2.109963 36 6 0 5.587909 -1.209702 -2.042816 37 6 0 6.595383 -0.654187 -2.746474 38 1 0 -0.322766 4.217060 0.672426 39 1 0 -1.944040 1.079612 -2.166628 40 1 0 -3.150254 -1.099263 -2.447518 41 1 0 3.061848 -3.357901 2.123807 42 1 0 3.422141 -1.665356 4.136502 43 1 0 -3.326445 -2.184669 1.669661 44 1 0 -5.197618 -2.625856 -3.044968 45 1 0 -6.748972 0.596465 0.325248 46 1 0 7.728822 1.211390 -0.266165 47 1 0 1.632681 0.723277 2.736390 48 1 0 2.663498 1.512699 1.500307 49 1 0 -4.422768 0.283343 0.813363 50 1 0 3.817173 -2.303343 -0.738004 51 1 0 1.651612 -1.343576 1.204119 52 1 0 -2.267156 -0.517518 0.159340 53 1 0 5.345762 -2.265618 1.661911 54 1 0 4.187103 -0.360212 2.585606 55 1 0 -2.952622 -2.861018 -0.530883 56 1 0 -5.435023 -3.253868 -0.795948 57 1 0 -6.633889 -1.197007 -1.814800 58 1 0 4.897234 -1.917192 -2.486998 59 1 0 6.761594 -0.900562 -3.786416 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1562669 0.0389164 0.0370625 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 4992.6893982439 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.20860161 A.U. after 13 cycles Convg = 0.8480D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007639202 RMS 0.001507103 Step number 22 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-7.71D-03 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00239 0.00268 0.00422 0.00641 0.00810 Eigenvalues --- 0.00893 0.00972 0.00993 0.01250 0.01310 Eigenvalues --- 0.01332 0.01382 0.01408 0.01803 0.02061 Eigenvalues --- 0.02463 0.02574 0.02596 0.02655 0.02667 Eigenvalues --- 0.02737 0.02792 0.02837 0.02864 0.03234 Eigenvalues --- 0.03276 0.03337 0.03590 0.03619 0.04133 Eigenvalues --- 0.04234 0.04285 0.04722 0.04803 0.04842 Eigenvalues --- 0.05042 0.05153 0.05185 0.05272 0.05320 Eigenvalues --- 0.05407 0.05478 0.05488 0.05558 0.05706 Eigenvalues --- 0.05788 0.05800 0.05822 0.06127 0.06338 Eigenvalues --- 0.06535 0.06683 0.06965 0.07023 0.07119 Eigenvalues --- 0.07551 0.07904 0.08173 0.08384 0.08680 Eigenvalues --- 0.09902 0.10501 0.11146 0.11573 0.12396 Eigenvalues --- 0.12938 0.13535 0.13830 0.14244 0.14755 Eigenvalues --- 0.15269 0.15508 0.15675 0.15763 0.15868 Eigenvalues --- 0.15995 0.16000 0.16005 0.16020 0.16056 Eigenvalues --- 0.16094 0.16157 0.16303 0.16396 0.16574 Eigenvalues --- 0.17411 0.17461 0.17682 0.17989 0.19582 Eigenvalues --- 0.20172 0.20582 0.21330 0.21475 0.21769 Eigenvalues --- 0.22083 0.22400 0.22835 0.23526 0.23977 Eigenvalues --- 0.24253 0.24530 0.24582 0.24781 0.25005 Eigenvalues --- 0.25079 0.25406 0.25729 0.25929 0.26617 Eigenvalues --- 0.26946 0.27300 0.27558 0.27588 0.27975 Eigenvalues --- 0.29976 0.33602 0.33822 0.33931 0.34068 Eigenvalues --- 0.34283 0.34306 0.34418 0.34431 0.34450 Eigenvalues --- 0.34529 0.34594 0.36509 0.37289 0.37526 Eigenvalues --- 0.38228 0.38448 0.39102 0.41158 0.41356 Eigenvalues --- 0.41402 0.41716 0.42267 0.45089 0.48489 Eigenvalues --- 0.48523 0.49260 0.50946 0.51206 0.51252 Eigenvalues --- 0.51323 0.51431 0.51623 0.53221 0.54282 Eigenvalues --- 0.55595 0.57180 0.61023 0.61809 0.63025 Eigenvalues --- 0.66983 0.68795 0.76905 0.77115 0.79485 Eigenvalues --- 0.91612 0.92773 0.93033 0.94302 0.94770 Eigenvalues --- 0.96068 0.96653 0.97986 1.00554 1.01286 Eigenvalues --- 1.030181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.43743 0.15102 0.15747 0.25408 Cosine: 0.919 > 0.710 Length: 1.316 GDIIS step was calculated using 4 of the last 22 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.553 Iteration 1 RMS(Cart)= 0.12719557 RMS(Int)= 0.00408324 Iteration 2 RMS(Cart)= 0.00701507 RMS(Int)= 0.00007820 Iteration 3 RMS(Cart)= 0.00007676 RMS(Int)= 0.00004066 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004066 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09263 0.00073 -0.00279 0.00030 -0.00249 3.09014 R2 3.02622 -0.00266 0.00209 -0.00335 -0.00126 3.02496 R3 3.04064 -0.00129 0.00028 -0.00074 -0.00046 3.04018 R4 2.78476 0.00094 0.00045 -0.00012 0.00033 2.78509 R5 3.12348 -0.00276 0.00304 -0.00493 -0.00189 3.12160 R6 3.04817 -0.00167 0.00637 -0.00539 0.00099 3.04916 R7 3.00292 0.00021 -0.00662 0.00439 -0.00223 3.00069 R8 2.77621 0.00134 0.00033 0.00016 0.00049 2.77670 R9 2.73546 0.00029 0.00220 -0.00180 0.00040 2.73586 R10 2.67956 -0.00360 -0.00168 -0.00066 -0.00234 2.67722 R11 1.84130 0.00143 0.00068 -0.00063 0.00004 1.84135 R12 1.86061 0.00629 0.00777 -0.00219 0.00558 1.86619 R13 2.68250 0.00322 0.00502 -0.00166 0.00336 2.68586 R14 1.85274 -0.00050 -0.00037 -0.00043 -0.00079 1.85195 R15 2.67000 0.00690 0.00634 0.00188 0.00822 2.67822 R16 1.84742 -0.00120 -0.00547 0.00195 -0.00351 1.84391 R17 2.69691 -0.00047 -0.00490 0.00241 -0.00249 2.69442 R18 1.83310 -0.00187 -0.00136 -0.00035 -0.00171 1.83139 R19 2.68222 -0.00108 -0.00135 0.00003 -0.00131 2.68091 R20 1.83282 0.00035 -0.00002 0.00037 0.00035 1.83318 R21 2.71378 0.00010 -0.00062 0.00081 0.00019 2.71397 R22 1.83353 -0.00017 0.00002 -0.00012 -0.00010 1.83343 R23 2.54218 -0.00095 0.00109 -0.00217 -0.00108 2.54110 R24 1.84720 0.00096 0.00077 -0.00088 -0.00011 1.84709 R25 2.69062 -0.00084 -0.00244 0.00041 -0.00198 2.68864 R26 2.70052 -0.00118 0.00323 -0.00340 -0.00015 2.70037 R27 2.70182 -0.00156 0.00083 -0.00240 -0.00155 2.70027 R28 2.69879 0.00219 0.00045 0.00143 0.00191 2.70070 R29 2.27471 0.00154 0.00013 0.00090 0.00103 2.27573 R30 2.30941 0.00048 0.00059 -0.00016 0.00042 2.30984 R31 2.30246 0.00015 -0.00005 0.00029 0.00024 2.30271 R32 2.76390 -0.00029 0.00316 -0.00235 0.00081 2.76471 R33 2.64739 0.00019 -0.00037 -0.00001 -0.00037 2.64702 R34 2.61512 0.00091 0.00072 0.00008 0.00081 2.61592 R35 2.60615 0.00048 0.00032 -0.00046 -0.00014 2.60601 R36 2.67152 0.00026 0.00030 -0.00068 -0.00038 2.67114 R37 1.91632 0.00014 0.00013 -0.00060 -0.00046 1.91586 R38 2.85504 0.00038 -0.00039 0.00103 0.00064 2.85568 R39 2.06778 0.00020 -0.00005 0.00053 0.00049 2.06827 R40 2.06825 0.00008 0.00016 -0.00004 0.00012 2.06837 R41 2.89901 0.00120 0.00319 0.00082 0.00402 2.90302 R42 2.07129 0.00058 -0.00036 0.00103 0.00067 2.07196 R43 2.92811 -0.00080 -0.00331 -0.00007 -0.00335 2.92475 R44 2.07069 -0.00100 -0.00048 -0.00057 -0.00105 2.06964 R45 2.90296 0.00009 -0.00078 0.00124 0.00039 2.90335 R46 2.07788 0.00002 -0.00031 0.00008 -0.00023 2.07765 R47 2.92015 0.00088 0.00056 -0.00038 0.00015 2.92030 R48 2.06777 -0.00095 -0.00107 -0.00007 -0.00115 2.06662 R49 2.90441 0.00764 0.00564 0.00577 0.01138 2.91579 R50 2.07799 -0.00240 -0.00430 -0.00029 -0.00458 2.07340 R51 2.05894 0.00132 0.00205 0.00077 0.00282 2.06176 R52 2.89019 0.00252 0.00342 0.00148 0.00488 2.89507 R53 2.07592 -0.00001 -0.00055 0.00007 -0.00048 2.07544 R54 2.90491 -0.00054 0.00008 -0.00155 -0.00147 2.90344 R55 2.06943 -0.00051 -0.00030 -0.00052 -0.00082 2.06861 R56 2.91790 0.00091 -0.00075 0.00072 -0.00003 2.91787 R57 2.07573 -0.00009 -0.00007 0.00007 0.00000 2.07573 R58 2.74805 0.00099 0.00069 -0.00059 0.00010 2.74815 R59 2.54850 0.00020 0.00026 0.00007 0.00033 2.54882 R60 2.04830 0.00030 0.00027 -0.00055 -0.00028 2.04802 R61 2.04388 0.00004 -0.00003 -0.00058 -0.00062 2.04327 A1 1.73292 0.00075 -0.00356 0.00531 0.00174 1.73465 A2 1.81145 0.00245 0.00530 0.00169 0.00701 1.81846 A3 1.98368 -0.00106 0.00515 -0.00574 -0.00059 1.98309 A4 1.79057 -0.00150 -0.00161 -0.00149 -0.00311 1.78746 A5 2.04871 -0.00075 -0.00080 -0.00183 -0.00263 2.04608 A6 2.05348 0.00045 -0.00424 0.00298 -0.00121 2.05227 A7 1.74636 0.00141 -0.00633 0.00456 -0.00177 1.74459 A8 1.84399 0.00017 0.00587 -0.00098 0.00486 1.84885 A9 1.98244 -0.00148 -0.00294 0.00012 -0.00283 1.97961 A10 1.84954 -0.00074 0.00034 0.00260 0.00292 1.85246 A11 1.98938 -0.00059 0.00416 -0.00606 -0.00187 1.98752 A12 2.02479 0.00129 -0.00145 0.00064 -0.00080 2.02399 A13 2.21195 -0.00141 -0.00756 0.00518 -0.00238 2.20957 A14 2.08283 -0.00219 -0.00511 0.00115 -0.00396 2.07886 A15 2.29586 -0.00187 -0.01930 0.01392 -0.00538 2.29047 A16 1.93728 0.00231 0.00471 0.00343 0.00814 1.94542 A17 1.92115 0.00250 0.01608 -0.00017 0.01592 1.93706 A18 1.87683 0.00081 0.00091 -0.00289 -0.00198 1.87485 A19 1.83973 0.00172 0.01079 -0.00523 0.00556 1.84529 A20 1.88895 0.00195 0.00050 0.00277 0.00327 1.89222 A21 1.90208 -0.00027 0.00056 -0.00149 -0.00093 1.90116 A22 1.90248 0.00144 -0.00012 0.00167 0.00156 1.90404 A23 1.88526 -0.00063 0.00067 -0.00081 -0.00013 1.88513 A24 1.91771 0.00078 0.00005 0.00165 0.00177 1.91948 A25 2.03177 0.00046 -0.00013 0.00241 0.00261 2.03438 A26 2.08614 -0.00254 0.00411 -0.00456 -0.00045 2.08570 A27 2.07966 0.00203 -0.00297 0.00399 0.00105 2.08071 A28 2.10445 0.00056 0.00001 0.00054 0.00063 2.10508 A29 2.24808 -0.00016 0.00072 -0.00108 -0.00033 2.24776 A30 2.00862 -0.00008 -0.00116 0.00060 -0.00058 2.00804 A31 2.02626 0.00024 0.00042 0.00050 0.00090 2.02716 A32 1.89656 0.00058 0.00123 0.00057 0.00180 1.89836 A33 1.90477 0.00013 0.00082 0.00103 0.00185 1.90661 A34 1.90939 -0.00048 -0.00189 -0.00058 -0.00247 1.90692 A35 1.91956 -0.00027 -0.00290 0.00038 -0.00252 1.91704 A36 1.91381 -0.00001 0.00199 -0.00072 0.00127 1.91508 A37 1.91954 0.00006 0.00075 -0.00065 0.00009 1.91963 A38 1.77918 0.00129 -0.00209 -0.00084 -0.00298 1.77620 A39 2.03453 -0.00363 -0.00050 -0.00322 -0.00370 2.03083 A40 1.88912 0.00086 0.00227 -0.00005 0.00229 1.89141 A41 1.95466 -0.00087 -0.00775 0.00116 -0.00649 1.94817 A42 1.92734 -0.00142 -0.00068 -0.00120 -0.00193 1.92541 A43 1.87687 0.00357 0.00811 0.00381 0.01195 1.88882 A44 1.90913 -0.00148 -0.00046 -0.00557 -0.00605 1.90308 A45 1.86354 0.00256 0.00488 0.00258 0.00746 1.87100 A46 1.92293 -0.00002 0.00067 0.00214 0.00280 1.92574 A47 2.05955 -0.00232 -0.00272 -0.00609 -0.00883 2.05071 A48 1.84067 0.00171 -0.00188 0.00553 0.00368 1.84436 A49 1.86608 -0.00041 -0.00052 0.00201 0.00152 1.86760 A50 1.91469 0.00008 0.00256 -0.00051 0.00205 1.91674 A51 1.82402 -0.00068 0.00183 0.00352 0.00529 1.82931 A52 1.93433 0.00041 -0.00202 -0.00247 -0.00447 1.92986 A53 1.98215 -0.00042 -0.00424 -0.00017 -0.00435 1.97780 A54 1.91750 -0.00058 -0.00118 -0.00137 -0.00256 1.91494 A55 1.88949 0.00123 0.00312 0.00112 0.00423 1.89372 A56 1.97070 -0.00239 0.00024 -0.00063 -0.00041 1.97029 A57 1.95881 0.00174 -0.00185 -0.00281 -0.00464 1.95416 A58 1.86434 -0.00025 -0.00557 -0.00083 -0.00634 1.85801 A59 1.88165 0.00059 0.00247 0.00411 0.00663 1.88828 A60 1.87514 0.00161 0.00948 -0.00033 0.00911 1.88425 A61 1.91103 -0.00131 -0.00469 0.00053 -0.00415 1.90688 A62 1.84335 0.00198 -0.00125 0.01271 0.01135 1.85470 A63 1.87629 0.00543 0.01645 0.01012 0.02649 1.90278 A64 1.95643 -0.00392 -0.00150 -0.00867 -0.01009 1.94634 A65 1.80944 -0.00374 -0.00259 0.00188 -0.00090 1.80854 A66 1.99407 -0.00044 -0.00500 -0.01300 -0.01791 1.97615 A67 1.97237 0.00115 -0.00514 -0.00037 -0.00545 1.96692 A68 1.94271 -0.00274 -0.00554 -0.00671 -0.01209 1.93062 A69 1.93261 0.00229 0.01616 -0.00239 0.01380 1.94642 A70 1.96171 0.00004 -0.00110 -0.00396 -0.00507 1.95663 A71 1.77191 0.00062 0.00197 0.00563 0.00752 1.77944 A72 1.93519 -0.00060 -0.00657 0.00075 -0.00580 1.92940 A73 1.91076 0.00053 -0.00494 0.00786 0.00302 1.91379 A74 1.93888 -0.00075 -0.00465 0.00094 -0.00374 1.93514 A75 1.85447 0.00071 0.00087 0.00128 0.00212 1.85659 A76 1.95956 -0.00022 0.00214 -0.00168 0.00048 1.96005 A77 1.93018 -0.00045 0.00142 -0.00253 -0.00101 1.92917 A78 1.89280 0.00084 0.00044 0.00105 0.00147 1.89427 A79 1.88744 -0.00015 -0.00008 0.00084 0.00074 1.88817 A80 1.82670 0.00038 0.00141 0.00040 0.00182 1.82853 A81 1.93674 -0.00049 -0.00275 -0.00053 -0.00330 1.93344 A82 1.94494 -0.00030 0.00066 -0.00028 0.00040 1.94534 A83 1.94729 0.00030 -0.00004 0.00121 0.00125 1.94853 A84 1.90969 0.00034 0.00075 0.00118 0.00189 1.91158 A85 1.89819 -0.00021 0.00002 -0.00184 -0.00183 1.89635 A86 1.98644 -0.00074 -0.00590 0.00158 -0.00419 1.98225 A87 1.95000 0.00129 0.00674 0.00020 0.00691 1.95691 A88 1.81318 0.00013 -0.00063 -0.00060 -0.00124 1.81194 A89 1.98167 -0.00036 0.00124 -0.00219 -0.00101 1.98066 A90 1.88788 -0.00053 -0.00208 -0.00092 -0.00299 1.88489 A91 1.82799 0.00026 0.00050 0.00208 0.00260 1.83059 A92 2.15324 -0.00090 -0.00106 -0.00159 -0.00267 2.15058 A93 1.98805 0.00043 0.00154 0.00076 0.00229 1.99034 A94 2.13698 0.00058 0.00028 0.00185 0.00212 2.13910 A95 2.15153 -0.00121 0.00006 -0.00153 -0.00148 2.15005 A96 2.13750 0.00138 0.00002 0.00126 0.00126 2.13876 A97 1.99379 -0.00016 -0.00002 0.00022 0.00025 1.99404 A98 2.10293 -0.00022 -0.00013 -0.00037 -0.00051 2.10242 A99 2.21741 -0.00012 0.00044 -0.00086 -0.00043 2.21698 A100 1.96284 0.00034 -0.00031 0.00124 0.00094 1.96379 A101 2.15816 -0.00041 0.00062 -0.00091 -0.00026 2.15790 A102 1.99434 0.00075 0.00097 0.00181 0.00277 1.99711 A103 2.13066 -0.00034 -0.00160 -0.00090 -0.00251 2.12815 A104 2.09583 -0.00013 -0.00040 -0.00017 -0.00054 2.09528 A105 2.06660 0.00005 0.00034 0.00024 0.00057 2.06718 A106 2.12076 0.00009 0.00005 -0.00008 -0.00003 2.12072 D1 -2.04307 -0.00104 0.00325 0.02330 0.02654 -2.01653 D2 -0.20138 -0.00183 0.00168 0.02372 0.02546 -0.17592 D3 2.05005 -0.00009 0.00395 0.02498 0.02888 2.07893 D4 -2.74289 0.00084 -0.00971 -0.01740 -0.02712 -2.77001 D5 1.68154 -0.00159 -0.01392 -0.02032 -0.03423 1.64731 D6 -0.59857 -0.00034 -0.00630 -0.02168 -0.02799 -0.62656 D7 1.35402 -0.00160 0.01090 -0.02486 -0.01394 1.34008 D8 -3.13130 -0.00055 0.00809 -0.01915 -0.01104 3.14084 D9 -0.85410 -0.00254 0.00259 -0.02073 -0.01818 -0.87228 D10 -2.82887 0.00089 -0.06309 0.02242 -0.04061 -2.86948 D11 1.53669 0.00113 -0.06276 0.01825 -0.04453 1.49217 D12 -0.70196 0.00036 -0.06334 0.01810 -0.04528 -0.74723 D13 -0.56423 -0.00466 -0.02163 -0.01125 -0.03287 -0.59711 D14 1.34901 -0.00417 -0.01756 -0.00989 -0.02742 1.32159 D15 -2.68620 -0.00350 -0.01610 -0.01136 -0.02749 -2.71369 D16 1.19058 0.00023 0.01332 0.03830 0.05162 1.24220 D17 -0.65243 -0.00112 0.01798 0.03266 0.05064 -0.60179 D18 -2.87943 -0.00067 0.01317 0.03811 0.05128 -2.82814 D19 2.86073 0.00018 0.00039 0.00816 0.00855 2.86928 D20 0.76749 0.00009 0.00268 0.00675 0.00943 0.77692 D21 -1.33345 0.00023 0.00242 0.00728 0.00970 -1.32375 D22 -2.61265 -0.00161 -0.01700 -0.01972 -0.03676 -2.64941 D23 -0.47885 -0.00383 -0.02840 -0.02069 -0.04905 -0.52791 D24 1.63822 -0.00097 -0.01615 -0.01795 -0.03409 1.60413 D25 -1.46798 0.00132 0.06548 0.00366 0.06912 -1.39886 D26 0.66320 0.00163 0.06751 0.00648 0.07403 0.73723 D27 2.75779 0.00087 0.05732 0.00495 0.06224 2.82003 D28 -2.35052 -0.00284 -0.26063 0.03471 -0.22601 -2.57653 D29 -0.42694 -0.00395 -0.25718 0.04660 -0.21042 -0.63736 D30 1.75078 -0.00122 -0.25270 0.04757 -0.20521 1.54557 D31 -2.48169 0.00025 -0.01042 0.02544 0.01494 -2.46675 D32 1.84425 -0.00026 -0.01895 0.02379 0.00483 1.84908 D33 -0.29890 -0.00265 -0.02390 0.01819 -0.00563 -0.30453 D34 -1.15859 -0.00029 -0.02979 0.02012 -0.00964 -1.16822 D35 3.02433 0.00023 -0.02942 0.02185 -0.00761 3.01672 D36 0.96435 0.00010 -0.03105 0.02096 -0.01009 0.95426 D37 3.06637 0.00033 0.02215 -0.00876 0.01335 3.07972 D38 -1.11403 0.00066 0.02150 -0.00735 0.01418 -1.09985 D39 1.00412 -0.00015 0.02008 -0.01025 0.00983 1.01396 D40 -3.07863 -0.00010 0.01402 -0.00977 0.00426 -3.07437 D41 -0.04124 0.00108 0.02377 0.00106 0.02482 -0.01643 D42 -2.46134 0.00324 0.01161 -0.00581 0.00579 -2.45554 D43 -0.21424 0.00112 0.01129 -0.01538 -0.00417 -0.21841 D44 1.80611 0.00204 0.01377 -0.01049 0.00326 1.80937 D45 2.68049 -0.00100 -0.01502 -0.00141 -0.01648 2.66401 D46 0.54946 -0.00015 -0.01243 -0.00300 -0.01552 0.53395 D47 -1.48221 -0.00141 -0.01613 -0.00508 -0.02125 -1.50346 D48 -3.13548 -0.00229 0.01012 -0.01346 -0.00336 -3.13884 D49 0.96007 0.00174 0.01606 -0.00965 0.00647 0.96653 D50 -1.13111 -0.00123 0.01138 -0.01443 -0.00304 -1.13415 D51 -0.84245 -0.00198 -0.01997 0.00604 -0.01395 -0.85640 D52 1.43048 -0.00197 -0.01740 0.00454 -0.01282 1.41766 D53 -2.89148 -0.00105 -0.01420 0.00672 -0.00747 -2.89895 D54 1.19900 0.00064 0.03451 -0.01075 0.02380 1.22280 D55 -0.93465 0.00016 0.03033 -0.00493 0.02536 -0.90929 D56 -3.01649 0.00081 0.03404 -0.00800 0.02604 -2.99046 D57 -1.77152 0.00026 0.02610 -0.01066 0.01547 -1.75604 D58 2.37802 -0.00021 0.02192 -0.00485 0.01704 2.39506 D59 0.29617 0.00043 0.02563 -0.00791 0.01771 0.31389 D60 0.11283 -0.00018 0.00102 -0.00053 0.00055 0.11338 D61 -3.05707 0.00001 0.00399 -0.00232 0.00174 -3.05533 D62 3.08087 0.00034 0.00932 -0.00028 0.00903 3.08990 D63 -0.08904 0.00053 0.01230 -0.00208 0.01022 -0.07881 D64 3.04253 -0.00026 0.00053 0.00049 0.00108 3.04361 D65 -0.10607 -0.00020 0.00043 -0.00001 0.00047 -0.10561 D66 0.07385 -0.00033 -0.00831 0.00108 -0.00723 0.06663 D67 -3.07475 -0.00027 -0.00841 0.00058 -0.00784 -3.08259 D68 -3.10925 -0.00031 -0.00540 -0.00103 -0.00639 -3.11564 D69 0.06040 -0.00045 -0.00834 0.00080 -0.00753 0.05287 D70 0.00865 -0.00030 -0.00640 0.00006 -0.00632 0.00233 D71 -3.10488 -0.00045 -0.00935 0.00189 -0.00746 -3.11234 D72 3.13536 -0.00004 -0.00100 -0.00061 -0.00162 3.13374 D73 -0.00908 0.00009 -0.00028 0.00130 0.00101 -0.00807 D74 0.01766 -0.00005 0.00003 -0.00171 -0.00167 0.01598 D75 -3.12678 0.00009 0.00075 0.00020 0.00096 -3.12582 D76 1.32784 0.00003 -0.02339 -0.02806 -0.05144 1.27640 D77 -2.92164 -0.00104 -0.02203 -0.02410 -0.04614 -2.96778 D78 -0.80272 -0.00016 -0.02176 -0.02377 -0.04554 -0.84826 D79 -2.87133 0.00037 -0.02336 -0.02624 -0.04959 -2.92092 D80 -0.83762 -0.00069 -0.02201 -0.02228 -0.04429 -0.88191 D81 1.28130 0.00019 -0.02174 -0.02195 -0.04369 1.23761 D82 -0.75840 0.00027 -0.02302 -0.02727 -0.05027 -0.80868 D83 1.27531 -0.00079 -0.02167 -0.02331 -0.04497 1.23033 D84 -2.88896 0.00009 -0.02139 -0.02298 -0.04438 -2.93333 D85 -0.87586 0.00194 0.00714 0.00657 0.01371 -0.86215 D86 -3.04979 0.00090 0.00754 0.00759 0.01507 -3.03473 D87 1.17522 0.00128 0.00656 0.00498 0.01152 1.18674 D88 1.16333 0.00041 -0.00172 0.00408 0.00231 1.16564 D89 -1.01061 -0.00062 -0.00133 0.00509 0.00367 -1.00693 D90 -3.06878 -0.00024 -0.00231 0.00249 0.00013 -3.06865 D91 -2.99939 0.00049 -0.00207 0.00585 0.00384 -2.99555 D92 1.10986 -0.00055 -0.00168 0.00687 0.00520 1.11506 D93 -0.94831 -0.00017 -0.00266 0.00426 0.00165 -0.94666 D94 1.76541 0.00414 0.01185 0.04436 0.05625 1.82166 D95 -0.20537 -0.00110 -0.00482 0.02754 0.02274 -0.18263 D96 -2.35948 0.00034 0.00602 0.03434 0.04035 -2.31913 D97 -2.36112 0.00265 0.01336 0.03470 0.04808 -2.31304 D98 1.95128 -0.00260 -0.00332 0.01789 0.01457 1.96585 D99 -0.20283 -0.00115 0.00753 0.02469 0.03218 -0.17065 D100 -0.29265 0.00308 0.00884 0.03956 0.04842 -0.24423 D101 -2.26342 -0.00216 -0.00783 0.02274 0.01490 -2.24852 D102 1.86564 -0.00072 0.00301 0.02955 0.03252 1.89816 D103 -2.70358 -0.00242 -0.00901 0.02281 0.01378 -2.68980 D104 -0.64656 -0.00063 0.00833 0.02020 0.02854 -0.61802 D105 1.38205 0.00005 0.00104 0.03249 0.03354 1.41559 D106 1.49344 -0.00185 -0.01099 0.02124 0.01024 1.50368 D107 -2.73272 -0.00006 0.00636 0.01863 0.02500 -2.70772 D108 -0.70410 0.00063 -0.00093 0.03093 0.02999 -0.67411 D109 -0.64106 -0.00172 -0.00891 0.02229 0.01335 -0.62771 D110 1.41596 0.00007 0.00844 0.01968 0.02812 1.44408 D111 -2.83861 0.00075 0.00115 0.03198 0.03311 -2.80550 D112 3.04449 0.00040 -0.00576 -0.00256 -0.00834 3.03615 D113 -1.18387 0.00053 -0.00670 -0.00198 -0.00869 -1.19257 D114 0.88301 0.00060 -0.00570 -0.00179 -0.00749 0.87552 D115 -1.05763 -0.00104 -0.00493 -0.00230 -0.00724 -1.06487 D116 0.99719 -0.00091 -0.00587 -0.00172 -0.00759 0.98960 D117 3.06407 -0.00085 -0.00487 -0.00153 -0.00639 3.05769 D118 0.97727 0.00050 0.00518 -0.00012 0.00507 0.98235 D119 3.03209 0.00062 0.00424 0.00046 0.00472 3.03681 D120 -1.18421 0.00069 0.00524 0.00065 0.00592 -1.17829 D121 0.62374 -0.00364 -0.00392 -0.05338 -0.05738 0.56636 D122 -1.44056 -0.00180 -0.00598 -0.04763 -0.05360 -1.49416 D123 2.79619 -0.00165 0.00249 -0.05456 -0.05206 2.74413 D124 2.57054 -0.00096 -0.00002 -0.03446 -0.03450 2.53605 D125 0.50624 0.00088 -0.00207 -0.02871 -0.03072 0.47553 D126 -1.54019 0.00103 0.00639 -0.03563 -0.02918 -1.56937 D127 -1.54436 -0.00337 -0.01064 -0.04943 -0.06016 -1.60451 D128 2.67453 -0.00153 -0.01269 -0.04368 -0.05638 2.61815 D129 0.62809 -0.00138 -0.00423 -0.05060 -0.05484 0.57325 D130 -2.98620 -0.00001 -0.00219 0.00099 -0.00119 -2.98738 D131 1.20124 0.00018 0.00026 0.00073 0.00100 1.20224 D132 -0.90011 0.00002 -0.00024 0.00148 0.00124 -0.89886 D133 1.19110 0.00071 0.00210 0.00049 0.00261 1.19371 D134 -0.90465 0.00090 0.00455 0.00024 0.00479 -0.89985 D135 -3.00599 0.00075 0.00405 0.00098 0.00503 -3.00096 D136 -0.87904 0.00004 0.00078 0.00017 0.00095 -0.87809 D137 -2.97479 0.00023 0.00324 -0.00009 0.00314 -2.97165 D138 1.20705 0.00007 0.00273 0.00066 0.00338 1.21043 D139 -1.22617 -0.00030 0.00628 -0.00203 0.00429 -1.22188 D140 2.79994 -0.00114 0.00097 -0.00174 -0.00078 2.79917 D141 0.77912 -0.00090 0.00098 -0.00245 -0.00148 0.77764 D142 0.80355 0.00005 0.00628 -0.00111 0.00525 0.80880 D143 -1.45352 -0.00078 0.00098 -0.00082 0.00018 -1.45334 D144 2.80884 -0.00055 0.00099 -0.00153 -0.00052 2.80832 D145 2.91163 0.00053 0.00721 -0.00009 0.00717 2.91880 D146 0.65456 -0.00031 0.00190 0.00019 0.00210 0.65666 D147 -1.36626 -0.00007 0.00191 -0.00052 0.00140 -1.36486 D148 0.29158 -0.00033 -0.01445 0.00690 -0.00758 0.28400 D149 -2.95312 0.00075 -0.00486 0.01740 0.01250 -2.94062 D150 2.56698 -0.00051 -0.01549 0.00736 -0.00811 2.55887 D151 -0.67772 0.00056 -0.00590 0.01785 0.01198 -0.66574 D152 -1.66035 -0.00118 -0.01704 0.00640 -0.01063 -1.67098 D153 1.37814 -0.00011 -0.00745 0.01690 0.00945 1.38759 D154 3.12345 0.00032 0.00606 -0.00021 0.00584 3.12929 D155 -0.01767 0.00011 0.00421 -0.00048 0.00374 -0.01393 D156 -0.01507 0.00018 0.00528 -0.00227 0.00300 -0.01207 D157 3.12700 -0.00004 0.00343 -0.00254 0.00090 3.12789 D158 -0.01713 -0.00004 -0.00123 0.00126 0.00004 -0.01708 D159 3.12397 0.00018 0.00068 0.00154 0.00222 3.12619 D160 3.13201 -0.00011 -0.00114 0.00179 0.00068 3.13269 D161 -0.01008 0.00011 0.00077 0.00207 0.00285 -0.00722 Item Value Threshold Converged? Maximum Force 0.007639 0.002500 NO RMS Force 0.001507 0.001667 YES Maximum Displacement 0.754910 0.010000 NO RMS Displacement 0.128679 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.262132 2.224013 1.328772 2 15 0 -2.402759 2.437556 -0.670174 3 8 0 -1.618516 1.698457 0.581782 4 8 0 0.732821 1.035059 0.930255 5 8 0 -3.815430 1.660030 -0.612422 6 8 0 0.255156 3.433122 0.402119 7 8 0 -1.678675 1.939679 -1.992763 8 8 0 -2.553571 -0.638728 -1.906076 9 8 0 3.759183 -3.285804 1.607084 10 8 0 3.036312 -1.626193 3.522506 11 8 0 -4.017545 -2.241231 1.081859 12 8 0 -4.487298 -2.440295 -2.458972 13 8 0 -7.108239 -0.134023 0.913333 14 8 0 3.083763 -0.541479 0.115768 15 8 0 -5.318885 0.099618 -1.036055 16 8 0 -0.446735 2.495950 2.765462 17 8 0 -2.518194 3.893492 -0.509038 18 8 0 -7.222063 -2.367938 0.741761 19 8 0 5.880616 0.416895 1.017250 20 8 0 8.163318 0.742959 -2.925410 21 7 0 5.242117 -0.989739 -0.698640 22 7 0 6.996543 0.526361 -0.970708 23 6 0 1.919640 0.812284 1.728893 24 6 0 -4.131363 0.321371 -0.272882 25 6 0 4.106650 -1.528242 0.050464 26 6 0 2.472206 -0.556940 1.407174 27 6 0 -3.056204 -0.732065 -0.579903 28 6 0 4.369490 -2.011426 1.497137 29 6 0 3.587823 -1.002960 2.364752 30 6 0 -3.649800 -2.127771 -0.283621 31 6 0 -4.929664 -2.350777 -1.095563 32 6 0 -5.921772 -1.190888 -0.919483 33 6 0 -6.792581 -1.313381 0.349704 34 6 0 6.023638 0.025091 -0.131699 35 6 0 7.260069 0.194013 -2.319078 36 6 0 5.408826 -1.350268 -2.024716 37 6 0 6.356131 -0.824986 -2.828393 38 1 0 -0.271943 4.240551 0.542391 39 1 0 -1.885651 0.991158 -2.173633 40 1 0 -3.200431 -1.078308 -2.496634 41 1 0 3.457641 -3.355695 2.532442 42 1 0 3.556823 -1.354779 4.293620 43 1 0 -3.215245 -2.219012 1.626715 44 1 0 -5.248261 -2.638864 -3.027139 45 1 0 -6.689944 0.574607 0.385834 46 1 0 7.586761 1.243168 -0.563667 47 1 0 1.655923 0.866528 2.789740 48 1 0 2.664958 1.577134 1.489087 49 1 0 -4.354959 0.280513 0.799733 50 1 0 3.761366 -2.397230 -0.519727 51 1 0 1.663608 -1.301033 1.442841 52 1 0 -2.207827 -0.552117 0.086321 53 1 0 5.435744 -2.052480 1.752599 54 1 0 4.232975 -0.160863 2.619722 55 1 0 -2.917147 -2.889370 -0.582616 56 1 0 -5.412902 -3.277358 -0.769662 57 1 0 -6.634278 -1.223984 -1.754816 58 1 0 4.714223 -2.104990 -2.374675 59 1 0 6.464620 -1.142348 -3.856310 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1510215 0.0395131 0.0379200 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 4996.4729588673 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.21130593 A.U. after 12 cycles Convg = 0.9392D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004558950 RMS 0.000755149 Step number 23 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.49D-01 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00239 0.00303 0.00422 0.00636 0.00802 Eigenvalues --- 0.00947 0.00969 0.01072 0.01273 0.01309 Eigenvalues --- 0.01335 0.01371 0.01452 0.01820 0.02052 Eigenvalues --- 0.02457 0.02578 0.02596 0.02652 0.02667 Eigenvalues --- 0.02737 0.02792 0.02832 0.02853 0.03221 Eigenvalues --- 0.03284 0.03324 0.03567 0.03652 0.04132 Eigenvalues --- 0.04235 0.04305 0.04721 0.04801 0.04845 Eigenvalues --- 0.05019 0.05151 0.05189 0.05231 0.05308 Eigenvalues --- 0.05360 0.05406 0.05483 0.05556 0.05697 Eigenvalues --- 0.05787 0.05807 0.05831 0.06091 0.06308 Eigenvalues --- 0.06511 0.06680 0.07020 0.07061 0.07310 Eigenvalues --- 0.07571 0.07877 0.07994 0.08277 0.08664 Eigenvalues --- 0.10081 0.10214 0.11130 0.11580 0.12151 Eigenvalues --- 0.12938 0.13558 0.13838 0.14236 0.14734 Eigenvalues --- 0.15266 0.15548 0.15682 0.15720 0.15819 Eigenvalues --- 0.15996 0.16000 0.16006 0.16043 0.16053 Eigenvalues --- 0.16079 0.16227 0.16290 0.16390 0.16567 Eigenvalues --- 0.17352 0.17452 0.17658 0.18037 0.19786 Eigenvalues --- 0.20185 0.20611 0.21327 0.21429 0.21786 Eigenvalues --- 0.22087 0.22404 0.22768 0.23547 0.24022 Eigenvalues --- 0.24217 0.24513 0.24566 0.24799 0.25003 Eigenvalues --- 0.25080 0.25422 0.25746 0.25947 0.26587 Eigenvalues --- 0.26965 0.27352 0.27599 0.27910 0.28087 Eigenvalues --- 0.29896 0.33606 0.33821 0.33931 0.34069 Eigenvalues --- 0.34283 0.34308 0.34418 0.34429 0.34449 Eigenvalues --- 0.34525 0.34596 0.36506 0.37273 0.37505 Eigenvalues --- 0.38211 0.38452 0.39057 0.41136 0.41325 Eigenvalues --- 0.41438 0.41692 0.42607 0.45187 0.48353 Eigenvalues --- 0.48502 0.49185 0.50860 0.51206 0.51250 Eigenvalues --- 0.51327 0.51442 0.51620 0.52992 0.54235 Eigenvalues --- 0.55585 0.57112 0.61021 0.61818 0.63026 Eigenvalues --- 0.66653 0.67626 0.76942 0.77119 0.79338 Eigenvalues --- 0.91611 0.92770 0.93061 0.94288 0.94778 Eigenvalues --- 0.96077 0.96434 0.97987 1.00305 1.00624 Eigenvalues --- 1.030241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.65208 0.02632 0.08377 0.21440 0.02342 Cosine: 0.820 > 0.670 Length: 0.799 GDIIS step was calculated using 5 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.11703206 RMS(Int)= 0.00233126 Iteration 2 RMS(Cart)= 0.00484419 RMS(Int)= 0.00002877 Iteration 3 RMS(Cart)= 0.00000835 RMS(Int)= 0.00002840 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002840 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09014 0.00077 -0.00079 0.00169 0.00090 3.09104 R2 3.02496 -0.00174 0.00332 -0.00423 -0.00091 3.02404 R3 3.04018 -0.00108 0.00094 -0.00113 -0.00019 3.03999 R4 2.78509 0.00068 0.00041 0.00025 0.00066 2.78575 R5 3.12160 -0.00199 0.00527 -0.00493 0.00033 3.12193 R6 3.04916 -0.00187 0.00640 -0.00614 0.00027 3.04942 R7 3.00069 -0.00022 -0.00562 0.00395 -0.00166 2.99903 R8 2.77670 0.00113 0.00008 0.00075 0.00083 2.77754 R9 2.73586 0.00002 0.00243 -0.00165 0.00077 2.73663 R10 2.67722 -0.00284 -0.00010 -0.00346 -0.00356 2.67366 R11 1.84135 0.00123 0.00077 0.00036 0.00113 1.84248 R12 1.86619 0.00456 0.00504 0.00194 0.00698 1.87317 R13 2.68586 0.00219 0.00390 0.00079 0.00469 2.69056 R14 1.85195 -0.00003 0.00008 -0.00064 -0.00056 1.85139 R15 2.67822 0.00068 0.00283 0.00182 0.00465 2.68287 R16 1.84391 -0.00018 -0.00387 0.00272 -0.00115 1.84276 R17 2.69442 0.00021 -0.00331 0.00381 0.00050 2.69492 R18 1.83139 -0.00080 -0.00058 -0.00093 -0.00151 1.82989 R19 2.68091 -0.00058 -0.00090 -0.00040 -0.00130 2.67961 R20 1.83318 0.00011 -0.00017 0.00047 0.00030 1.83347 R21 2.71397 -0.00017 -0.00025 0.00060 0.00036 2.71432 R22 1.83343 -0.00005 0.00004 -0.00013 -0.00009 1.83334 R23 2.54110 -0.00014 0.00176 -0.00232 -0.00056 2.54054 R24 1.84709 0.00096 0.00091 -0.00034 0.00057 1.84766 R25 2.68864 -0.00072 -0.00148 -0.00011 -0.00156 2.68707 R26 2.70037 -0.00037 0.00283 -0.00353 -0.00073 2.69964 R27 2.70027 -0.00091 0.00192 -0.00332 -0.00137 2.69890 R28 2.70070 0.00094 -0.00075 0.00220 0.00145 2.70215 R29 2.27573 0.00045 -0.00039 0.00116 0.00077 2.27650 R30 2.30984 0.00014 0.00060 -0.00024 0.00037 2.31021 R31 2.30271 0.00005 -0.00015 0.00027 0.00011 2.30282 R32 2.76471 -0.00044 0.00252 -0.00203 0.00050 2.76521 R33 2.64702 0.00056 -0.00067 0.00101 0.00034 2.64736 R34 2.61592 0.00025 0.00028 0.00027 0.00055 2.61647 R35 2.60601 0.00044 0.00026 -0.00025 0.00002 2.60603 R36 2.67114 0.00031 0.00072 -0.00031 0.00040 2.67154 R37 1.91586 0.00034 0.00029 -0.00028 0.00002 1.91588 R38 2.85568 -0.00007 -0.00069 0.00094 0.00025 2.85593 R39 2.06827 0.00002 -0.00042 0.00043 0.00000 2.06827 R40 2.06837 0.00019 0.00012 0.00034 0.00046 2.06883 R41 2.90302 0.00049 0.00226 0.00151 0.00379 2.90681 R42 2.07196 0.00021 -0.00098 0.00151 0.00053 2.07249 R43 2.92475 -0.00133 -0.00332 -0.00282 -0.00609 2.91867 R44 2.06964 -0.00029 0.00010 -0.00122 -0.00112 2.06852 R45 2.90335 -0.00026 -0.00112 0.00055 -0.00063 2.90272 R46 2.07765 0.00008 -0.00016 0.00018 0.00002 2.07767 R47 2.92030 0.00059 0.00081 0.00029 0.00110 2.92140 R48 2.06662 -0.00012 -0.00113 -0.00018 -0.00131 2.06531 R49 2.91579 0.00136 0.00232 0.00609 0.00841 2.92420 R50 2.07340 -0.00080 -0.00239 -0.00091 -0.00330 2.07011 R51 2.06176 0.00053 0.00102 0.00089 0.00191 2.06367 R52 2.89507 0.00125 0.00092 0.00396 0.00485 2.89991 R53 2.07544 -0.00002 -0.00041 -0.00009 -0.00050 2.07494 R54 2.90344 -0.00008 0.00048 -0.00271 -0.00224 2.90120 R55 2.06861 -0.00022 0.00005 -0.00096 -0.00091 2.06769 R56 2.91787 0.00037 -0.00050 0.00142 0.00092 2.91878 R57 2.07573 -0.00008 -0.00017 0.00004 -0.00013 2.07560 R58 2.74815 0.00089 0.00055 0.00007 0.00062 2.74877 R59 2.54882 0.00006 0.00020 0.00005 0.00025 2.54907 R60 2.04802 0.00040 0.00037 -0.00008 0.00028 2.04830 R61 2.04327 0.00025 0.00019 -0.00026 -0.00007 2.04320 A1 1.73465 0.00043 -0.00530 0.00553 0.00022 1.73487 A2 1.81846 0.00099 0.00266 0.00344 0.00610 1.82456 A3 1.98309 -0.00056 0.00645 -0.00584 0.00060 1.98369 A4 1.78746 -0.00082 0.00003 -0.00302 -0.00300 1.78446 A5 2.04608 -0.00036 0.00001 -0.00362 -0.00361 2.04247 A6 2.05227 0.00044 -0.00420 0.00447 0.00030 2.05257 A7 1.74459 -0.00012 -0.00409 0.00094 -0.00316 1.74143 A8 1.84885 0.00018 0.00547 0.00231 0.00777 1.85663 A9 1.97961 -0.00059 -0.00193 -0.00157 -0.00352 1.97609 A10 1.85246 -0.00044 -0.00318 0.00214 -0.00106 1.85141 A11 1.98752 0.00015 0.00587 -0.00445 0.00143 1.98894 A12 2.02399 0.00070 -0.00233 0.00110 -0.00123 2.02276 A13 2.20957 -0.00130 -0.00672 -0.00362 -0.01034 2.19924 A14 2.07886 -0.00170 -0.00323 -0.00306 -0.00629 2.07258 A15 2.29047 -0.00346 -0.01570 0.00738 -0.00832 2.28215 A16 1.94542 0.00129 0.00053 0.00625 0.00678 1.95220 A17 1.93706 0.00141 0.00699 0.00262 0.00961 1.94668 A18 1.87485 0.00089 0.00171 -0.00200 -0.00028 1.87457 A19 1.84529 -0.00157 0.00722 -0.01385 -0.00663 1.83865 A20 1.89222 0.00039 -0.00088 0.00365 0.00277 1.89499 A21 1.90116 -0.00012 0.00129 -0.00206 -0.00078 1.90038 A22 1.90404 0.00062 -0.00117 0.00187 0.00070 1.90474 A23 1.88513 -0.00019 0.00100 -0.00140 -0.00041 1.88472 A24 1.91948 -0.00033 -0.00091 0.00217 0.00125 1.92073 A25 2.03438 -0.00005 0.00034 0.00166 0.00215 2.03652 A26 2.08570 -0.00162 0.00400 -0.00473 -0.00073 2.08497 A27 2.08071 0.00121 -0.00337 0.00434 0.00099 2.08169 A28 2.10508 0.00043 0.00005 0.00066 0.00073 2.10581 A29 2.24776 -0.00005 0.00085 -0.00101 -0.00015 2.24761 A30 2.00804 -0.00005 -0.00093 0.00052 -0.00041 2.00763 A31 2.02716 0.00010 0.00006 0.00049 0.00055 2.02771 A32 1.89836 0.00027 0.00020 0.00069 0.00088 1.89924 A33 1.90661 0.00011 0.00026 0.00204 0.00230 1.90891 A34 1.90692 -0.00029 -0.00084 -0.00169 -0.00253 1.90438 A35 1.91704 -0.00034 -0.00166 -0.00104 -0.00270 1.91434 A36 1.91508 0.00018 0.00144 0.00051 0.00194 1.91702 A37 1.91963 0.00006 0.00060 -0.00048 0.00012 1.91975 A38 1.77620 0.00122 -0.00289 -0.00075 -0.00381 1.77239 A39 2.03083 -0.00310 0.00199 -0.01387 -0.01187 2.01896 A40 1.89141 0.00081 0.00152 0.00368 0.00532 1.89673 A41 1.94817 -0.00018 -0.00571 0.00012 -0.00561 1.94256 A42 1.92541 -0.00083 -0.00001 -0.00056 -0.00060 1.92481 A43 1.88882 0.00200 0.00459 0.01088 0.01554 1.90435 A44 1.90308 -0.00006 0.00161 -0.00549 -0.00388 1.89920 A45 1.87100 0.00107 0.00264 0.00395 0.00662 1.87762 A46 1.92574 -0.00021 -0.00036 0.00225 0.00185 1.92759 A47 2.05071 -0.00179 0.00033 -0.00888 -0.00856 2.04215 A48 1.84436 0.00082 -0.00355 0.00596 0.00243 1.84679 A49 1.86760 0.00019 -0.00092 0.00283 0.00191 1.86951 A50 1.91674 0.00013 0.00204 -0.00056 0.00151 1.91825 A51 1.82931 -0.00006 0.00030 0.00482 0.00505 1.83436 A52 1.92986 0.00001 -0.00020 -0.00368 -0.00387 1.92598 A53 1.97780 -0.00056 -0.00294 -0.00178 -0.00469 1.97312 A54 1.91494 -0.00001 0.00002 -0.00151 -0.00150 1.91344 A55 1.89372 0.00049 0.00079 0.00284 0.00363 1.89736 A56 1.97029 -0.00125 0.00078 -0.00237 -0.00159 1.96870 A57 1.95416 0.00114 0.00005 -0.00370 -0.00364 1.95052 A58 1.85801 -0.00018 -0.00340 -0.00390 -0.00727 1.85074 A59 1.88828 0.00004 -0.00001 0.00878 0.00879 1.89707 A60 1.88425 0.00084 0.00621 0.00133 0.00752 1.89178 A61 1.90688 -0.00060 -0.00366 -0.00021 -0.00393 1.90295 A62 1.85470 0.00000 -0.00846 0.01218 0.00361 1.85830 A63 1.90278 0.00123 0.00886 0.01049 0.01935 1.92213 A64 1.94634 -0.00036 0.00176 -0.00591 -0.00412 1.94221 A65 1.80854 -0.00085 -0.00167 0.00053 -0.00123 1.80731 A66 1.97615 -0.00015 0.00243 -0.01632 -0.01388 1.96227 A67 1.96692 0.00014 -0.00320 0.00082 -0.00242 1.96450 A68 1.93062 -0.00048 -0.00280 -0.01050 -0.01323 1.91739 A69 1.94642 0.00033 0.01101 -0.00358 0.00744 1.95386 A70 1.95663 -0.00014 0.00090 -0.00594 -0.00509 1.95155 A71 1.77944 -0.00007 -0.00041 0.00509 0.00466 1.78410 A72 1.92940 0.00004 -0.00337 0.00312 -0.00027 1.92913 A73 1.91379 0.00033 -0.00575 0.01307 0.00737 1.92116 A74 1.93514 -0.00030 -0.00313 -0.00070 -0.00384 1.93130 A75 1.85659 0.00002 0.00055 0.00042 0.00094 1.85753 A76 1.96005 -0.00003 0.00207 -0.00102 0.00106 1.96110 A77 1.92917 -0.00005 0.00187 -0.00187 0.00001 1.92919 A78 1.89427 0.00040 -0.00036 0.00173 0.00136 1.89563 A79 1.88817 -0.00005 -0.00087 0.00141 0.00054 1.88871 A80 1.82853 0.00041 -0.00036 0.00271 0.00237 1.83089 A81 1.93344 -0.00031 -0.00144 -0.00234 -0.00377 1.92967 A82 1.94534 -0.00020 0.00075 0.00031 0.00105 1.94639 A83 1.94853 0.00000 -0.00075 0.00176 0.00100 1.94953 A84 1.91158 0.00006 0.00051 0.00059 0.00110 1.91268 A85 1.89635 0.00004 0.00123 -0.00278 -0.00155 1.89480 A86 1.98225 -0.00030 -0.00406 -0.00157 -0.00559 1.97666 A87 1.95691 0.00034 0.00408 0.00322 0.00728 1.96419 A88 1.81194 0.00004 -0.00063 -0.00092 -0.00157 1.81038 A89 1.98066 0.00007 0.00197 -0.00229 -0.00032 1.98033 A90 1.88489 -0.00035 -0.00078 -0.00197 -0.00275 1.88214 A91 1.83059 0.00020 -0.00086 0.00388 0.00303 1.83362 A92 2.15058 0.00002 0.00002 -0.00202 -0.00203 2.14855 A93 1.99034 -0.00011 0.00039 0.00112 0.00150 1.99184 A94 2.13910 0.00010 -0.00020 0.00180 0.00158 2.14068 A95 2.15005 -0.00060 0.00048 -0.00155 -0.00108 2.14897 A96 2.13876 0.00084 -0.00027 0.00151 0.00122 2.13998 A97 1.99404 -0.00024 -0.00018 0.00021 0.00003 1.99408 A98 2.10242 -0.00009 0.00000 -0.00057 -0.00057 2.10185 A99 2.21698 -0.00000 0.00079 -0.00076 0.00002 2.21700 A100 1.96379 0.00010 -0.00079 0.00133 0.00054 1.96433 A101 2.15790 -0.00021 0.00055 -0.00075 -0.00019 2.15771 A102 1.99711 0.00024 -0.00015 0.00206 0.00191 1.99902 A103 2.12815 -0.00003 -0.00040 -0.00132 -0.00172 2.12643 A104 2.09528 -0.00000 -0.00011 -0.00020 -0.00030 2.09498 A105 2.06718 -0.00007 0.00023 -0.00004 0.00019 2.06736 A106 2.12072 0.00007 -0.00012 0.00023 0.00011 2.12083 D1 -2.01653 -0.00078 -0.02020 -0.01507 -0.03527 -2.05180 D2 -0.17592 -0.00128 -0.02120 -0.01574 -0.03690 -0.21281 D3 2.07893 -0.00034 -0.01999 -0.01133 -0.03136 2.04756 D4 -2.77001 0.00002 0.01064 -0.00169 0.00895 -2.76106 D5 1.64731 -0.00094 0.00931 -0.00613 0.00319 1.65050 D6 -0.62656 -0.00055 0.01485 -0.00688 0.00795 -0.61860 D7 1.34008 -0.00144 0.02126 -0.03084 -0.00956 1.33053 D8 3.14084 -0.00095 0.01635 -0.02489 -0.00853 3.13232 D9 -0.87228 -0.00184 0.01342 -0.02912 -0.01573 -0.88802 D10 -2.86948 0.00076 -0.03672 0.05288 0.01618 -2.85330 D11 1.49217 0.00122 -0.03329 0.04954 0.01624 1.50840 D12 -0.74723 0.00058 -0.03314 0.04743 0.01428 -0.73295 D13 -0.59711 -0.00262 -0.00500 -0.02673 -0.03171 -0.62881 D14 1.32159 -0.00260 -0.00151 -0.02326 -0.02479 1.29680 D15 -2.71369 -0.00191 -0.00287 -0.02334 -0.02622 -2.73991 D16 1.24220 -0.00026 -0.02801 -0.00077 -0.02878 1.21342 D17 -0.60179 -0.00003 -0.02432 -0.00350 -0.02783 -0.62962 D18 -2.82814 -0.00038 -0.02779 -0.00016 -0.02794 -2.85609 D19 2.86928 -0.00019 -0.00711 -0.00378 -0.01089 2.85839 D20 0.77692 -0.00001 -0.00537 -0.00414 -0.00951 0.76742 D21 -1.32375 0.00002 -0.00575 -0.00376 -0.00951 -1.33326 D22 -2.64941 -0.00093 0.00296 -0.02277 -0.01986 -2.66928 D23 -0.52791 -0.00199 -0.00509 -0.03076 -0.03579 -0.56370 D24 1.60413 -0.00089 0.00375 -0.02323 -0.01949 1.58465 D25 -1.39886 0.00069 0.04141 0.04109 0.08250 -1.31636 D26 0.73723 0.00067 0.04203 0.04809 0.09013 0.82736 D27 2.82003 0.00048 0.03556 0.04329 0.07883 2.89886 D28 -2.57653 0.00046 -0.13436 0.14262 0.00815 -2.56838 D29 -0.63736 0.00004 -0.13662 0.15378 0.01731 -0.62005 D30 1.54557 0.00086 -0.13285 0.15831 0.02542 1.57099 D31 -2.46675 -0.00020 -0.03240 -0.01109 -0.04355 -2.51030 D32 1.84908 -0.00002 -0.03654 -0.00910 -0.04568 1.80341 D33 -0.30453 -0.00061 -0.03808 -0.01913 -0.05713 -0.36166 D34 -1.16822 -0.00014 -0.02473 0.01821 -0.00651 -1.17474 D35 3.01672 0.00007 -0.02555 0.02061 -0.00495 3.01177 D36 0.95426 0.00014 -0.02599 0.01921 -0.00678 0.94748 D37 3.07972 0.00022 0.01524 -0.00298 0.01226 3.09198 D38 -1.09985 0.00030 0.01337 -0.00050 0.01286 -1.08699 D39 1.01396 -0.00000 0.01445 -0.00543 0.00901 1.02297 D40 -3.07437 0.00015 0.00851 -0.00410 0.00443 -3.06994 D41 -0.01643 0.00039 0.01189 0.00788 0.01976 0.00333 D42 -2.45554 0.00166 0.00553 0.01077 0.01631 -2.43924 D43 -0.21841 0.00010 0.00886 -0.00129 0.00753 -0.21088 D44 1.80937 0.00082 0.00907 0.00550 0.01458 1.82395 D45 2.66401 -0.00048 -0.00770 -0.01335 -0.02106 2.64295 D46 0.53395 0.00015 -0.00547 -0.01378 -0.01928 0.51466 D47 -1.50346 -0.00040 -0.00646 -0.01799 -0.02445 -1.52791 D48 -3.13884 -0.00180 0.00919 -0.02194 -0.01279 3.13155 D49 0.96653 0.00125 0.01150 -0.00491 0.00660 0.97313 D50 -1.13415 -0.00060 0.00947 -0.01835 -0.00889 -1.14304 D51 -0.85640 -0.00123 -0.01310 -0.00677 -0.01990 -0.87630 D52 1.41766 -0.00109 -0.01027 -0.00849 -0.01876 1.39890 D53 -2.89895 -0.00069 -0.00982 -0.00306 -0.01289 -2.91184 D54 1.22280 0.00007 0.02747 -0.01522 0.01229 1.23508 D55 -0.90929 0.00001 0.02232 -0.00943 0.01285 -0.89644 D56 -2.99046 0.00024 0.02593 -0.01211 0.01382 -2.97664 D57 -1.75604 -0.00011 0.02235 -0.01714 0.00525 -1.75080 D58 2.39506 -0.00017 0.01719 -0.01135 0.00581 2.40086 D59 0.31389 0.00007 0.02081 -0.01403 0.00678 0.32066 D60 0.11338 -0.00023 0.00145 -0.00540 -0.00390 0.10947 D61 -3.05533 0.00007 0.00255 0.00157 0.00417 -3.05117 D62 3.08990 0.00002 0.00637 -0.00311 0.00326 3.09316 D63 -0.07881 0.00032 0.00748 0.00385 0.01133 -0.06748 D64 3.04361 -0.00018 0.00017 -0.00035 -0.00013 3.04349 D65 -0.10561 -0.00014 0.00058 -0.00140 -0.00079 -0.10639 D66 0.06663 -0.00016 -0.00534 -0.00178 -0.00712 0.05951 D67 -3.08259 -0.00013 -0.00494 -0.00283 -0.00778 -3.09037 D68 -3.11564 -0.00003 -0.00348 0.00195 -0.00150 -3.11714 D69 0.05287 -0.00031 -0.00458 -0.00491 -0.00948 0.04339 D70 0.00233 -0.00007 -0.00387 0.00167 -0.00218 0.00015 D71 -3.11234 -0.00035 -0.00498 -0.00519 -0.01017 -3.12251 D72 3.13374 0.00001 -0.00055 -0.00041 -0.00096 3.13278 D73 -0.00807 0.00007 -0.00078 0.00318 0.00240 -0.00567 D74 0.01598 0.00005 -0.00014 -0.00013 -0.00026 0.01573 D75 -3.12582 0.00011 -0.00037 0.00346 0.00310 -3.12272 D76 1.27640 -0.00002 -0.00644 -0.05119 -0.05761 1.21879 D77 -2.96778 -0.00036 -0.00655 -0.04662 -0.05319 -3.02097 D78 -0.84826 -0.00011 -0.00752 -0.04528 -0.05280 -0.90106 D79 -2.92092 0.00008 -0.00699 -0.04891 -0.05588 -2.97680 D80 -0.88191 -0.00026 -0.00710 -0.04434 -0.05146 -0.93337 D81 1.23761 -0.00001 -0.00807 -0.04300 -0.05107 1.18654 D82 -0.80868 0.00006 -0.00639 -0.04985 -0.05621 -0.86489 D83 1.23033 -0.00028 -0.00650 -0.04528 -0.05179 1.17854 D84 -2.93333 -0.00003 -0.00747 -0.04394 -0.05141 -2.98474 D85 -0.86215 0.00088 0.00569 0.02197 0.02762 -0.83453 D86 -3.03473 0.00025 0.00509 0.02188 0.02690 -3.00782 D87 1.18674 0.00047 0.00601 0.01663 0.02256 1.20930 D88 1.16564 0.00021 -0.00098 0.01157 0.01060 1.17624 D89 -1.00693 -0.00042 -0.00158 0.01148 0.00989 -0.99704 D90 -3.06865 -0.00019 -0.00066 0.00624 0.00554 -3.06311 D91 -2.99555 0.00040 -0.00158 0.01822 0.01669 -2.97886 D92 1.11506 -0.00023 -0.00218 0.01813 0.01598 1.13104 D93 -0.94666 -0.00001 -0.00127 0.01288 0.01163 -0.93503 D94 1.82166 0.00080 -0.00235 0.03277 0.03042 1.85209 D95 -0.18263 -0.00021 -0.00812 0.01593 0.00785 -0.17478 D96 -2.31913 0.00026 -0.00448 0.02371 0.01921 -2.29993 D97 -2.31304 0.00032 0.00223 0.02241 0.02463 -2.28841 D98 1.96585 -0.00069 -0.00354 0.00557 0.00205 1.96790 D99 -0.17065 -0.00022 0.00010 0.01334 0.01341 -0.15724 D100 -0.24423 0.00040 -0.00282 0.02665 0.02381 -0.22041 D101 -2.24852 -0.00061 -0.00859 0.00981 0.00124 -2.24728 D102 1.89816 -0.00014 -0.00495 0.01758 0.01260 1.91076 D103 -2.68980 -0.00046 -0.01137 0.02901 0.01764 -2.67217 D104 -0.61802 -0.00033 -0.00011 0.02294 0.02283 -0.59519 D105 1.41559 0.00003 -0.00828 0.04195 0.03366 1.44925 D106 1.50368 -0.00027 -0.01242 0.02755 0.01512 1.51880 D107 -2.70772 -0.00014 -0.00117 0.02148 0.02031 -2.68741 D108 -0.67411 0.00022 -0.00934 0.04049 0.03114 -0.64297 D109 -0.62771 -0.00024 -0.01106 0.02863 0.01755 -0.61016 D110 1.44408 -0.00011 0.00019 0.02255 0.02274 1.46682 D111 -2.80550 0.00025 -0.00798 0.04156 0.03358 -2.77192 D112 3.03615 0.00036 -0.00279 -0.01176 -0.01456 3.02159 D113 -1.19257 0.00017 -0.00290 -0.01286 -0.01577 -1.20834 D114 0.87552 0.00032 -0.00309 -0.01119 -0.01428 0.86124 D115 -1.06487 -0.00043 -0.00175 -0.01098 -0.01274 -1.07760 D116 0.98960 -0.00062 -0.00186 -0.01207 -0.01395 0.97565 D117 3.05769 -0.00046 -0.00205 -0.01041 -0.01246 3.04522 D118 0.98235 0.00027 0.00363 -0.00457 -0.00095 0.98140 D119 3.03681 0.00007 0.00351 -0.00567 -0.00216 3.03465 D120 -1.17829 0.00023 0.00332 -0.00400 -0.00067 -1.17896 D121 0.56636 -0.00030 0.01342 -0.05287 -0.03950 0.52685 D122 -1.49416 0.00015 0.01185 -0.04188 -0.03005 -1.52421 D123 2.74413 0.00000 0.01823 -0.05354 -0.03530 2.70882 D124 2.53605 -0.00020 0.00658 -0.03453 -0.02797 2.50808 D125 0.47553 0.00025 0.00501 -0.02353 -0.01851 0.45702 D126 -1.56937 0.00010 0.01139 -0.03520 -0.02377 -1.59314 D127 -1.60451 -0.00085 0.00672 -0.05361 -0.04694 -1.65146 D128 2.61815 -0.00040 0.00514 -0.04261 -0.03749 2.58067 D129 0.57325 -0.00055 0.01152 -0.05428 -0.04274 0.53051 D130 -2.98738 0.00006 -0.00310 0.00219 -0.00091 -2.98829 D131 1.20224 0.00018 -0.00075 0.00241 0.00165 1.20389 D132 -0.89886 0.00008 -0.00215 0.00436 0.00221 -0.89665 D133 1.19371 0.00044 -0.00070 0.00384 0.00314 1.19685 D134 -0.89985 0.00056 0.00165 0.00405 0.00570 -0.89416 D135 -3.00096 0.00046 0.00025 0.00601 0.00626 -2.99469 D136 -0.87809 0.00001 -0.00081 0.00197 0.00116 -0.87693 D137 -2.97165 0.00013 0.00154 0.00219 0.00371 -2.96793 D138 1.21043 0.00003 0.00014 0.00414 0.00428 1.21471 D139 -1.22188 -0.00021 0.00567 0.00364 0.00932 -1.21256 D140 2.79917 -0.00048 0.00178 0.00261 0.00439 2.80356 D141 0.77764 -0.00055 0.00221 0.00040 0.00261 0.78026 D142 0.80880 0.00011 0.00386 0.00662 0.01050 0.81930 D143 -1.45334 -0.00017 -0.00003 0.00560 0.00556 -1.44778 D144 2.80832 -0.00023 0.00041 0.00338 0.00379 2.81211 D145 2.91880 0.00022 0.00484 0.00662 0.01147 2.93026 D146 0.65666 -0.00006 0.00095 0.00560 0.00654 0.66319 D147 -1.36486 -0.00012 0.00139 0.00338 0.00476 -1.36010 D148 0.28400 -0.00018 -0.01355 0.00380 -0.00975 0.27425 D149 -2.94062 0.00005 -0.01018 0.01548 0.00530 -2.93531 D150 2.55887 -0.00023 -0.01374 0.00245 -0.01130 2.54758 D151 -0.66574 0.00001 -0.01037 0.01413 0.00376 -0.66198 D152 -1.67098 -0.00049 -0.01420 0.00131 -0.01290 -1.68388 D153 1.38759 -0.00025 -0.01083 0.01298 0.00216 1.38975 D154 3.12929 0.00019 0.00321 0.00344 0.00666 3.13595 D155 -0.01393 0.00003 0.00300 0.00051 0.00352 -0.01041 D156 -0.01207 0.00013 0.00347 -0.00043 0.00303 -0.00904 D157 3.12789 -0.00003 0.00326 -0.00336 -0.00010 3.12779 D158 -0.01708 -0.00007 -0.00060 -0.00007 -0.00066 -0.01774 D159 3.12619 0.00009 -0.00038 0.00295 0.00257 3.12876 D160 3.13269 -0.00011 -0.00104 0.00105 0.00003 3.13272 D161 -0.00722 0.00005 -0.00082 0.00407 0.00326 -0.00396 Item Value Threshold Converged? Maximum Force 0.004559 0.002500 NO RMS Force 0.000755 0.001667 YES Maximum Displacement 0.461374 0.010000 NO RMS Displacement 0.119066 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.236648 2.263266 1.277270 2 15 0 -2.400541 2.421734 -0.691109 3 8 0 -1.595932 1.703243 0.560154 4 8 0 0.757763 1.058765 0.929224 5 8 0 -3.812073 1.646207 -0.590543 6 8 0 0.284736 3.429442 0.299473 7 8 0 -1.709220 1.905269 -2.023011 8 8 0 -2.618016 -0.584626 -2.006396 9 8 0 3.899663 -3.217995 1.830900 10 8 0 3.135780 -1.430858 3.647723 11 8 0 -3.885734 -2.323661 0.991351 12 8 0 -4.597552 -2.369901 -2.517523 13 8 0 -6.975514 -0.227101 1.126512 14 8 0 3.041228 -0.589570 0.182277 15 8 0 -5.334238 0.095604 -0.950241 16 8 0 -0.413579 2.595235 2.702620 17 8 0 -2.509562 3.880540 -0.548500 18 8 0 -7.098625 -2.451348 0.871118 19 8 0 5.847994 0.487754 0.919799 20 8 0 7.954888 0.630991 -3.131091 21 7 0 5.177236 -1.034573 -0.680703 22 7 0 6.877462 0.504679 -1.118198 23 6 0 1.940130 0.873861 1.744696 24 6 0 -4.106848 0.304817 -0.250608 25 6 0 4.087568 -1.551800 0.147727 26 6 0 2.490536 -0.511883 1.498169 27 6 0 -3.047791 -0.733999 -0.657272 28 6 0 4.430745 -1.920397 1.607802 29 6 0 3.649218 -0.874974 2.438960 30 6 0 -3.612040 -2.148035 -0.388843 31 6 0 -4.944689 -2.344301 -1.123979 32 6 0 -5.926830 -1.200525 -0.833877 33 6 0 -6.705578 -1.378986 0.487997 34 6 0 5.956469 0.029519 -0.208377 35 6 0 7.095981 0.094438 -2.453322 36 6 0 5.302893 -1.476163 -1.986941 37 6 0 6.203225 -0.979518 -2.860044 38 1 0 -0.241954 4.244517 0.393648 39 1 0 -1.896204 0.944763 -2.181185 40 1 0 -3.330701 -0.933090 -2.581281 41 1 0 3.634000 -3.230339 2.769080 42 1 0 3.693249 -1.137729 4.383233 43 1 0 -3.047602 -2.324119 1.480111 44 1 0 -5.396800 -2.537455 -3.041304 45 1 0 -6.608690 0.506362 0.594116 46 1 0 7.459776 1.263677 -0.782486 47 1 0 1.673440 0.982127 2.800653 48 1 0 2.687199 1.624914 1.468394 49 1 0 -4.271376 0.244948 0.832041 50 1 0 3.747840 -2.468516 -0.344610 51 1 0 1.689637 -1.254874 1.621962 52 1 0 -2.159736 -0.581335 -0.038791 53 1 0 5.508186 -1.892699 1.803691 54 1 0 4.276819 -0.001594 2.628403 55 1 0 -2.897142 -2.888881 -0.770549 56 1 0 -5.403179 -3.285924 -0.807190 57 1 0 -6.693741 -1.208016 -1.620122 58 1 0 4.618313 -2.270464 -2.261366 59 1 0 6.279632 -1.358263 -3.869865 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1473878 0.0398963 0.0385029 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 4999.9731824495 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.21178996 A.U. after 12 cycles Convg = 0.8928D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005338329 RMS 0.000803618 Step number 24 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.91D-01 RLast= 3.16D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00233 0.00369 0.00406 0.00649 0.00735 Eigenvalues --- 0.00937 0.00970 0.01054 0.01280 0.01322 Eigenvalues --- 0.01338 0.01369 0.01447 0.01817 0.02044 Eigenvalues --- 0.02450 0.02573 0.02595 0.02647 0.02666 Eigenvalues --- 0.02736 0.02794 0.02838 0.02886 0.03164 Eigenvalues --- 0.03321 0.03361 0.03538 0.03664 0.04138 Eigenvalues --- 0.04230 0.04313 0.04434 0.04788 0.04882 Eigenvalues --- 0.04977 0.05120 0.05196 0.05256 0.05315 Eigenvalues --- 0.05386 0.05401 0.05499 0.05563 0.05655 Eigenvalues --- 0.05786 0.05810 0.05876 0.06151 0.06279 Eigenvalues --- 0.06499 0.06704 0.07004 0.07068 0.07198 Eigenvalues --- 0.07571 0.07831 0.08189 0.08623 0.08661 Eigenvalues --- 0.10007 0.10858 0.11305 0.11586 0.12598 Eigenvalues --- 0.13375 0.13579 0.13839 0.14209 0.14720 Eigenvalues --- 0.15247 0.15465 0.15683 0.15765 0.15883 Eigenvalues --- 0.15998 0.16000 0.16008 0.16039 0.16058 Eigenvalues --- 0.16117 0.16252 0.16337 0.16507 0.16839 Eigenvalues --- 0.17365 0.17633 0.17940 0.18071 0.19719 Eigenvalues --- 0.20159 0.20594 0.21333 0.21503 0.21775 Eigenvalues --- 0.22097 0.22409 0.22995 0.23574 0.24013 Eigenvalues --- 0.24314 0.24566 0.24743 0.24907 0.25008 Eigenvalues --- 0.25364 0.25456 0.25700 0.25944 0.26695 Eigenvalues --- 0.26963 0.27410 0.27631 0.27914 0.27982 Eigenvalues --- 0.29992 0.33593 0.33813 0.33932 0.34069 Eigenvalues --- 0.34283 0.34308 0.34419 0.34430 0.34449 Eigenvalues --- 0.34527 0.34608 0.36494 0.37296 0.37481 Eigenvalues --- 0.38198 0.38460 0.39055 0.41181 0.41344 Eigenvalues --- 0.41507 0.41632 0.42547 0.44881 0.48497 Eigenvalues --- 0.48728 0.49507 0.51105 0.51214 0.51260 Eigenvalues --- 0.51331 0.51435 0.51669 0.53182 0.54475 Eigenvalues --- 0.55653 0.57264 0.61030 0.61808 0.63015 Eigenvalues --- 0.67138 0.72349 0.77007 0.77155 0.79172 Eigenvalues --- 0.91587 0.92855 0.93020 0.94290 0.94781 Eigenvalues --- 0.96084 0.96686 0.98023 1.00579 1.02511 Eigenvalues --- 1.056221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.537 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.82032 0.27275 0.03038 -0.13690 -0.17717 DIIS coeff's: 0.19061 Cosine: 0.900 > 0.620 Length: 0.936 GDIIS step was calculated using 6 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.05695023 RMS(Int)= 0.00050729 Iteration 2 RMS(Cart)= 0.00116426 RMS(Int)= 0.00001687 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00001687 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09104 0.00071 -0.00205 0.00277 0.00073 3.09176 R2 3.02404 -0.00070 -0.00149 -0.00059 -0.00208 3.02196 R3 3.03999 -0.00150 -0.00129 -0.00019 -0.00148 3.03851 R4 2.78575 0.00027 -0.00019 0.00039 0.00021 2.78595 R5 3.12193 -0.00160 -0.00270 -0.00148 -0.00419 3.11775 R6 3.04942 0.00096 -0.00077 -0.00176 -0.00253 3.04689 R7 2.99903 -0.00195 -0.00057 0.00118 0.00060 2.99963 R8 2.77754 0.00106 0.00004 0.00108 0.00113 2.77866 R9 2.73663 -0.00022 -0.00096 0.00045 -0.00052 2.73612 R10 2.67366 0.00162 -0.00085 -0.00055 -0.00140 2.67226 R11 1.84248 0.00079 -0.00035 0.00152 0.00117 1.84365 R12 1.87317 0.00277 0.00053 0.00308 0.00361 1.87677 R13 2.69056 0.00012 -0.00097 0.00241 0.00144 2.69200 R14 1.85139 0.00016 -0.00015 -0.00023 -0.00038 1.85102 R15 2.68287 -0.00148 0.00066 -0.00221 -0.00156 2.68131 R16 1.84276 0.00053 -0.00025 0.00127 0.00102 1.84378 R17 2.69492 0.00023 -0.00088 0.00116 0.00028 2.69520 R18 1.82989 0.00022 -0.00015 -0.00018 -0.00034 1.82955 R19 2.67961 -0.00006 0.00019 -0.00028 -0.00009 2.67951 R20 1.83347 -0.00010 0.00003 -0.00006 -0.00003 1.83345 R21 2.71432 -0.00066 -0.00078 -0.00117 -0.00195 2.71237 R22 1.83334 -0.00000 0.00004 -0.00016 -0.00012 1.83323 R23 2.54054 0.00060 -0.00058 0.00075 0.00017 2.54072 R24 1.84766 0.00056 -0.00036 0.00133 0.00097 1.84863 R25 2.68707 -0.00043 -0.00009 -0.00176 -0.00183 2.68524 R26 2.69964 0.00004 0.00077 -0.00120 -0.00046 2.69918 R27 2.69890 0.00000 -0.00089 -0.00175 -0.00263 2.69627 R28 2.70215 0.00001 0.00092 -0.00003 0.00090 2.70305 R29 2.27650 -0.00056 0.00024 -0.00046 -0.00022 2.27627 R30 2.31021 -0.00014 -0.00037 -0.00007 -0.00044 2.30977 R31 2.30282 -0.00007 0.00005 -0.00019 -0.00013 2.30268 R32 2.76521 0.00039 0.00028 0.00097 0.00125 2.76646 R33 2.64736 0.00050 0.00066 0.00095 0.00161 2.64897 R34 2.61647 -0.00026 0.00028 -0.00048 -0.00020 2.61627 R35 2.60603 0.00027 0.00016 0.00048 0.00064 2.60667 R36 2.67154 0.00012 -0.00068 0.00090 0.00022 2.67176 R37 1.91588 0.00034 -0.00005 0.00071 0.00066 1.91654 R38 2.85593 -0.00014 0.00020 -0.00056 -0.00036 2.85557 R39 2.06827 -0.00006 0.00036 -0.00029 0.00007 2.06834 R40 2.06883 0.00009 -0.00005 0.00029 0.00024 2.06907 R41 2.90681 0.00180 -0.00146 0.00378 0.00232 2.90913 R42 2.07249 -0.00017 0.00069 -0.00059 0.00010 2.07259 R43 2.91867 0.00069 0.00246 0.00088 0.00338 2.92204 R44 2.06852 0.00010 -0.00031 0.00004 -0.00027 2.06825 R45 2.90272 -0.00005 0.00021 0.00110 0.00127 2.90400 R46 2.07767 0.00021 -0.00015 0.00076 0.00061 2.07828 R47 2.92140 -0.00036 -0.00062 0.00037 -0.00026 2.92114 R48 2.06531 0.00052 0.00102 0.00036 0.00139 2.06670 R49 2.92420 -0.00150 -0.00186 0.00093 -0.00092 2.92328 R50 2.07011 0.00009 0.00004 -0.00055 -0.00051 2.06960 R51 2.06367 -0.00037 -0.00019 -0.00088 -0.00106 2.06260 R52 2.89991 -0.00049 0.00085 0.00015 0.00100 2.90091 R53 2.07494 -0.00000 0.00013 -0.00012 0.00001 2.07496 R54 2.90120 0.00022 0.00059 0.00131 0.00190 2.90309 R55 2.06769 0.00014 0.00000 0.00019 0.00019 2.06788 R56 2.91878 -0.00030 -0.00058 0.00060 0.00002 2.91881 R57 2.07560 -0.00006 0.00023 -0.00055 -0.00032 2.07527 R58 2.74877 0.00048 0.00007 0.00120 0.00126 2.75003 R59 2.54907 0.00003 -0.00014 0.00006 -0.00008 2.54899 R60 2.04830 0.00035 -0.00010 0.00100 0.00091 2.04921 R61 2.04320 0.00027 -0.00006 0.00073 0.00067 2.04387 A1 1.73487 -0.00015 0.00138 0.00022 0.00160 1.73647 A2 1.82456 -0.00048 -0.00054 0.00065 0.00012 1.82468 A3 1.98369 0.00008 -0.00158 -0.00154 -0.00312 1.98057 A4 1.78446 -0.00025 -0.00046 -0.00274 -0.00320 1.78127 A5 2.04247 0.00027 0.00037 0.00049 0.00088 2.04335 A6 2.05257 0.00036 0.00088 0.00255 0.00343 2.05600 A7 1.74143 -0.00149 -0.00300 0.00299 -0.00001 1.74142 A8 1.85663 0.00034 -0.00181 -0.00041 -0.00223 1.85439 A9 1.97609 0.00061 0.00007 0.00138 0.00146 1.97755 A10 1.85141 0.00359 0.00581 -0.00146 0.00436 1.85577 A11 1.98894 -0.00069 -0.00222 0.00049 -0.00169 1.98725 A12 2.02276 -0.00207 0.00083 -0.00242 -0.00156 2.02120 A13 2.19924 -0.00125 -0.00073 0.00027 -0.00046 2.19878 A14 2.07258 0.00004 -0.00003 -0.00107 -0.00110 2.07148 A15 2.28215 0.00512 0.00142 -0.00095 0.00048 2.28263 A16 1.95220 0.00001 0.00146 0.00189 0.00335 1.95555 A17 1.94668 0.00195 0.00624 0.00201 0.00825 1.95493 A18 1.87457 0.00111 -0.00031 0.00728 0.00697 1.88154 A19 1.83865 -0.00004 0.00290 -0.00218 0.00072 1.83937 A20 1.89499 -0.00024 0.00045 0.00053 0.00099 1.89597 A21 1.90038 0.00010 -0.00071 0.00094 0.00023 1.90062 A22 1.90474 -0.00009 0.00118 -0.00070 0.00048 1.90522 A23 1.88472 0.00031 -0.00038 0.00152 0.00114 1.88586 A24 1.92073 -0.00027 0.00082 0.00165 0.00250 1.92323 A25 2.03652 0.00047 -0.00355 0.00028 -0.00315 2.03337 A26 2.08497 -0.00047 0.00025 -0.00232 -0.00207 2.08290 A27 2.08169 0.00040 0.00025 0.00193 0.00218 2.08388 A28 2.10581 0.00008 -0.00049 0.00066 0.00019 2.10600 A29 2.24761 0.00004 -0.00008 0.00052 0.00045 2.24806 A30 2.00763 0.00000 0.00001 -0.00023 -0.00023 2.00740 A31 2.02771 -0.00004 0.00005 -0.00032 -0.00027 2.02744 A32 1.89924 -0.00024 0.00059 -0.00149 -0.00090 1.89834 A33 1.90891 0.00016 -0.00025 0.00121 0.00095 1.90987 A34 1.90438 -0.00001 -0.00015 -0.00058 -0.00073 1.90366 A35 1.91434 -0.00010 -0.00001 -0.00090 -0.00092 1.91342 A36 1.91702 0.00016 -0.00028 0.00101 0.00073 1.91775 A37 1.91975 0.00002 0.00011 0.00074 0.00085 1.92060 A38 1.77239 -0.00141 0.00407 -0.00046 0.00362 1.77602 A39 2.01896 0.00534 0.00220 0.00306 0.00523 2.02419 A40 1.89673 -0.00233 -0.00184 -0.00197 -0.00383 1.89290 A41 1.94256 -0.00055 0.00050 -0.00011 0.00048 1.94304 A42 1.92481 0.00052 -0.00026 -0.00114 -0.00141 1.92341 A43 1.90435 -0.00161 -0.00425 0.00037 -0.00391 1.90044 A44 1.89920 0.00039 0.00035 0.00029 0.00059 1.89979 A45 1.87762 -0.00010 -0.00179 0.00372 0.00197 1.87959 A46 1.92759 -0.00023 0.00012 -0.00054 -0.00043 1.92716 A47 2.04215 -0.00008 0.00064 -0.00214 -0.00152 2.04063 A48 1.84679 -0.00011 0.00087 -0.00249 -0.00161 1.84518 A49 1.86951 0.00011 -0.00013 0.00105 0.00091 1.87043 A50 1.91825 -0.00014 -0.00040 -0.00193 -0.00233 1.91592 A51 1.83436 0.00019 -0.00118 0.00567 0.00446 1.83882 A52 1.92598 0.00005 -0.00025 0.00035 0.00010 1.92608 A53 1.97312 -0.00017 0.00119 -0.00301 -0.00180 1.97131 A54 1.91344 0.00015 -0.00052 -0.00011 -0.00064 1.91280 A55 1.89736 -0.00008 0.00116 -0.00075 0.00041 1.89777 A56 1.96870 0.00182 -0.00027 0.00303 0.00275 1.97145 A57 1.95052 -0.00219 -0.00090 -0.00139 -0.00229 1.94823 A58 1.85074 0.00045 0.00165 0.00006 0.00173 1.85247 A59 1.89707 0.00038 -0.00149 0.00038 -0.00108 1.89599 A60 1.89178 -0.00068 -0.00038 0.00013 -0.00028 1.89150 A61 1.90295 0.00021 0.00154 -0.00237 -0.00082 1.90213 A62 1.85830 0.00051 0.00477 0.00626 0.01104 1.86934 A63 1.92213 -0.00123 -0.00472 -0.00037 -0.00515 1.91698 A64 1.94221 0.00049 0.00047 -0.00197 -0.00147 1.94074 A65 1.80731 0.00016 -0.00040 -0.00035 -0.00066 1.80665 A66 1.96227 -0.00001 -0.00083 -0.00441 -0.00522 1.95705 A67 1.96450 0.00005 0.00070 0.00123 0.00192 1.96642 A68 1.91739 0.00040 0.00335 -0.00493 -0.00154 1.91585 A69 1.95386 -0.00049 -0.00070 -0.00227 -0.00296 1.95090 A70 1.95155 0.00017 0.00005 0.00185 0.00188 1.95343 A71 1.78410 0.00003 -0.00081 0.00342 0.00265 1.78675 A72 1.92913 0.00009 -0.00206 0.00440 0.00236 1.93149 A73 1.92116 -0.00020 -0.00005 -0.00232 -0.00234 1.91882 A74 1.93130 0.00026 0.00057 0.00039 0.00095 1.93224 A75 1.85753 -0.00027 -0.00053 -0.00247 -0.00300 1.85453 A76 1.96110 0.00014 -0.00058 0.00126 0.00068 1.96178 A77 1.92919 0.00009 -0.00066 0.00052 -0.00011 1.92907 A78 1.89563 -0.00017 0.00034 0.00120 0.00154 1.89716 A79 1.88871 -0.00004 0.00082 -0.00098 -0.00017 1.88854 A80 1.83089 0.00011 0.00138 0.00066 0.00202 1.83291 A81 1.92967 0.00032 0.00031 0.00149 0.00178 1.93144 A82 1.94639 -0.00003 -0.00061 0.00094 0.00034 1.94673 A83 1.94953 -0.00041 0.00061 -0.00141 -0.00076 1.94877 A84 1.91268 -0.00005 -0.00081 -0.00158 -0.00241 1.91027 A85 1.89480 0.00005 -0.00082 -0.00010 -0.00094 1.89387 A86 1.97666 0.00066 0.00030 0.00069 0.00104 1.97770 A87 1.96419 -0.00063 -0.00071 -0.00225 -0.00298 1.96121 A88 1.81038 -0.00008 0.00099 -0.00157 -0.00057 1.80980 A89 1.98033 -0.00017 -0.00076 0.00064 -0.00015 1.98018 A90 1.88214 0.00013 -0.00006 0.00126 0.00120 1.88333 A91 1.83362 0.00009 0.00046 0.00127 0.00174 1.83536 A92 2.14855 0.00063 -0.00008 0.00207 0.00198 2.15053 A93 1.99184 -0.00025 0.00046 -0.00149 -0.00104 1.99080 A94 2.14068 -0.00041 -0.00052 -0.00099 -0.00152 2.13916 A95 2.14897 -0.00011 0.00017 -0.00083 -0.00067 2.14830 A96 2.13998 0.00022 -0.00030 0.00144 0.00113 2.14111 A97 1.99408 -0.00011 0.00013 -0.00062 -0.00047 1.99360 A98 2.10185 0.00007 0.00014 0.00001 0.00015 2.10200 A99 2.21700 0.00005 -0.00043 0.00059 0.00015 2.21716 A100 1.96433 -0.00011 0.00029 -0.00059 -0.00030 1.96403 A101 2.15771 0.00005 0.00022 0.00000 0.00023 2.15794 A102 1.99902 -0.00020 0.00016 -0.00100 -0.00084 1.99818 A103 2.12643 0.00016 -0.00038 0.00099 0.00060 2.12703 A104 2.09498 0.00006 -0.00014 0.00023 0.00011 2.09508 A105 2.06736 -0.00013 -0.00018 -0.00069 -0.00088 2.06649 A106 2.12083 0.00007 0.00031 0.00045 0.00075 2.12159 D1 -2.05180 -0.00015 0.01732 -0.00103 0.01628 -2.03552 D2 -0.21281 -0.00058 0.01713 -0.00371 0.01342 -0.19939 D3 2.04756 -0.00043 0.01675 -0.00097 0.01578 2.06334 D4 -2.76106 -0.00091 -0.01191 -0.01833 -0.03024 -2.79130 D5 1.65050 -0.00030 -0.01163 -0.01841 -0.03004 1.62046 D6 -0.61860 -0.00077 -0.01269 -0.01982 -0.03251 -0.65111 D7 1.33053 -0.00129 -0.00553 -0.03374 -0.03927 1.29125 D8 3.13232 -0.00166 -0.00435 -0.03420 -0.03855 3.09377 D9 -0.88802 -0.00126 -0.00359 -0.03407 -0.03767 -0.92569 D10 -2.85330 0.00252 -0.01317 0.02467 0.01152 -2.84178 D11 1.50840 -0.00091 -0.01779 0.02524 0.00745 1.51586 D12 -0.73295 0.00108 -0.01751 0.02772 0.01019 -0.72276 D13 -0.62881 0.00158 0.00250 -0.00400 -0.00151 -0.63032 D14 1.29680 0.00244 0.00106 -0.00375 -0.00265 1.29414 D15 -2.73991 0.00210 0.00532 -0.00774 -0.00245 -2.74236 D16 1.21342 0.00133 0.02857 0.02575 0.05432 1.26774 D17 -0.62962 0.00147 0.03035 0.02315 0.05350 -0.57612 D18 -2.85609 0.00091 0.02780 0.02549 0.05328 -2.80280 D19 2.85839 -0.00017 0.00625 -0.00180 0.00445 2.86284 D20 0.76742 -0.00000 0.00606 -0.00052 0.00554 0.77296 D21 -1.33326 -0.00013 0.00617 -0.00181 0.00437 -1.32889 D22 -2.66928 -0.00083 -0.00326 -0.00456 -0.00784 -2.67712 D23 -0.56370 0.00032 0.00140 -0.00341 -0.00200 -0.56569 D24 1.58465 0.00018 -0.00418 -0.00229 -0.00647 1.57818 D25 -1.31636 -0.00004 -0.01410 0.01552 0.00140 -1.31496 D26 0.82736 0.00016 -0.01695 0.01722 0.00029 0.82765 D27 2.89886 -0.00051 -0.01453 0.01364 -0.00090 2.89797 D28 -2.56838 0.00099 -0.05074 0.03422 -0.01650 -2.58487 D29 -0.62005 0.00086 -0.05087 0.03684 -0.01404 -0.63409 D30 1.57099 0.00038 -0.05313 0.03673 -0.01641 1.55458 D31 -2.51030 -0.00030 0.02623 -0.02440 0.00181 -2.50849 D32 1.80341 -0.00030 0.02551 -0.02437 0.00115 1.80456 D33 -0.36166 0.00021 0.02603 -0.02100 0.00504 -0.35662 D34 -1.17474 0.00002 -0.00265 0.00778 0.00514 -1.16960 D35 3.01177 -0.00007 -0.00185 0.00843 0.00657 3.01834 D36 0.94748 0.00008 -0.00221 0.01048 0.00827 0.95576 D37 3.09198 0.00010 0.00281 -0.00252 0.00026 3.09224 D38 -1.08699 -0.00016 0.00450 -0.00303 0.00150 -1.08549 D39 1.02297 0.00011 0.00326 -0.00151 0.00176 1.02473 D40 -3.06994 0.00050 0.00579 0.00578 0.01158 -3.05837 D41 0.00333 0.00003 0.00355 -0.00078 0.00277 0.00610 D42 -2.43924 -0.00007 0.00483 0.01423 0.01907 -2.42017 D43 -0.21088 0.00002 0.00463 0.01426 0.01890 -0.19198 D44 1.82395 -0.00003 0.00352 0.01736 0.02090 1.84485 D45 2.64295 -0.00023 0.00038 -0.02292 -0.02254 2.62041 D46 0.51466 -0.00007 -0.00012 -0.02165 -0.02177 0.49289 D47 -1.52791 -0.00010 -0.00071 -0.02408 -0.02479 -1.55270 D48 3.13155 0.00366 0.01077 0.00214 0.01294 -3.13870 D49 0.97313 -0.00154 0.00541 -0.00116 0.00427 0.97740 D50 -1.14304 0.00051 0.01062 -0.00078 0.00984 -1.13320 D51 -0.87630 0.00061 -0.00107 -0.00167 -0.00276 -0.87906 D52 1.39890 0.00039 -0.00256 -0.00219 -0.00476 1.39414 D53 -2.91184 0.00018 -0.00177 -0.00257 -0.00435 -2.91619 D54 1.23508 -0.00018 -0.00432 -0.01094 -0.01524 1.21985 D55 -0.89644 -0.00030 -0.00265 -0.01459 -0.01726 -0.91370 D56 -2.97664 -0.00031 -0.00353 -0.01278 -0.01631 -2.99295 D57 -1.75080 -0.00019 -0.00451 -0.01299 -0.01748 -1.76828 D58 2.40086 -0.00031 -0.00283 -0.01664 -0.01950 2.38137 D59 0.32066 -0.00032 -0.00372 -0.01483 -0.01855 0.30211 D60 0.10947 -0.00004 -0.00031 0.00267 0.00239 0.11186 D61 -3.05117 0.00002 0.00013 0.00179 0.00193 -3.04923 D62 3.09316 0.00000 -0.00004 0.00487 0.00483 3.09799 D63 -0.06748 0.00006 0.00040 0.00398 0.00438 -0.06310 D64 3.04349 -0.00004 0.00031 -0.00034 -0.00000 3.04348 D65 -0.10639 -0.00006 -0.00013 -0.00068 -0.00080 -0.10719 D66 0.05951 0.00000 0.00008 -0.00215 -0.00207 0.05744 D67 -3.09037 -0.00002 -0.00037 -0.00249 -0.00287 -3.09324 D68 -3.11714 -0.00000 0.00021 -0.00372 -0.00350 -3.12063 D69 0.04339 -0.00006 -0.00023 -0.00281 -0.00303 0.04036 D70 0.00015 -0.00006 -0.00088 -0.00495 -0.00582 -0.00568 D71 -3.12251 -0.00011 -0.00131 -0.00404 -0.00535 -3.12786 D72 3.13278 0.00005 0.00005 0.00117 0.00122 3.13400 D73 -0.00567 -0.00002 -0.00038 -0.00039 -0.00076 -0.00644 D74 0.01573 0.00011 0.00115 0.00241 0.00357 0.01929 D75 -3.12272 0.00004 0.00072 0.00086 0.00159 -3.12114 D76 1.21879 -0.00000 0.00640 -0.01999 -0.01358 1.20521 D77 -3.02097 0.00004 0.00540 -0.01604 -0.01065 -3.03162 D78 -0.90106 -0.00007 0.00732 -0.01912 -0.01180 -0.91286 D79 -2.97680 -0.00001 0.00644 -0.01996 -0.01351 -2.99030 D80 -0.93337 0.00004 0.00544 -0.01601 -0.01058 -0.94395 D81 1.18654 -0.00008 0.00736 -0.01909 -0.01173 1.17480 D82 -0.86489 0.00006 0.00639 -0.01898 -0.01258 -0.87746 D83 1.17854 0.00010 0.00538 -0.01503 -0.00965 1.16889 D84 -2.98474 -0.00001 0.00730 -0.01811 -0.01080 -2.99554 D85 -0.83453 -0.00186 -0.01576 0.00135 -0.01440 -0.84893 D86 -3.00782 -0.00058 -0.01330 0.00074 -0.01256 -3.02038 D87 1.20930 -0.00066 -0.01413 0.00329 -0.01081 1.19849 D88 1.17624 -0.00056 -0.00858 0.00269 -0.00590 1.17034 D89 -0.99704 0.00071 -0.00612 0.00209 -0.00406 -1.00110 D90 -3.06311 0.00064 -0.00695 0.00464 -0.00231 -3.06542 D91 -2.97886 -0.00136 -0.01142 0.00144 -0.00998 -2.98884 D92 1.13104 -0.00008 -0.00897 0.00084 -0.00814 1.12290 D93 -0.93503 -0.00016 -0.00979 0.00339 -0.00639 -0.94142 D94 1.85209 -0.00113 -0.01087 0.00116 -0.00968 1.84241 D95 -0.17478 -0.00003 -0.00732 -0.00086 -0.00818 -0.18296 D96 -2.29993 -0.00019 -0.00751 0.00025 -0.00727 -2.30720 D97 -2.28841 -0.00075 -0.01145 0.00305 -0.00837 -2.29678 D98 1.96790 0.00035 -0.00790 0.00103 -0.00687 1.96103 D99 -0.15724 0.00019 -0.00809 0.00214 -0.00597 -0.16321 D100 -0.22041 -0.00086 -0.01001 -0.00071 -0.01070 -0.23111 D101 -2.24728 0.00024 -0.00646 -0.00273 -0.00920 -2.25648 D102 1.91076 0.00008 -0.00666 -0.00162 -0.00830 1.90246 D103 -2.67217 0.00029 -0.00468 0.02238 0.01769 -2.65447 D104 -0.59519 -0.00008 -0.00439 0.01938 0.01500 -0.58019 D105 1.44925 -0.00026 -0.00567 0.02043 0.01475 1.46400 D106 1.51880 0.00043 -0.00409 0.02275 0.01866 1.53746 D107 -2.68741 0.00006 -0.00379 0.01975 0.01597 -2.67144 D108 -0.64297 -0.00012 -0.00508 0.02080 0.01572 -0.62725 D109 -0.61016 0.00041 -0.00503 0.02542 0.02038 -0.58977 D110 1.46682 0.00003 -0.00473 0.02242 0.01769 1.48451 D111 -2.77192 -0.00015 -0.00602 0.02347 0.01744 -2.75449 D112 3.02159 -0.00039 0.00354 -0.00148 0.00206 3.02365 D113 -1.20834 -0.00051 0.00283 -0.00397 -0.00113 -1.20947 D114 0.86124 -0.00062 0.00366 -0.00413 -0.00047 0.86077 D115 -1.07760 0.00070 0.00149 0.00172 0.00321 -1.07440 D116 0.97565 0.00057 0.00078 -0.00078 0.00002 0.97567 D117 3.04522 0.00047 0.00161 -0.00093 0.00068 3.04591 D118 0.98140 0.00022 0.00104 0.00074 0.00179 0.98319 D119 3.03465 0.00010 0.00034 -0.00175 -0.00140 3.03326 D120 -1.17896 -0.00001 0.00117 -0.00191 -0.00073 -1.17969 D121 0.52685 0.00010 0.00705 -0.02350 -0.01646 0.51039 D122 -1.52421 -0.00016 0.00380 -0.01864 -0.01482 -1.53903 D123 2.70882 -0.00020 0.00656 -0.02448 -0.01790 2.69092 D124 2.50808 0.00024 0.01033 -0.01666 -0.00634 2.50174 D125 0.45702 -0.00002 0.00709 -0.01180 -0.00469 0.45233 D126 -1.59314 -0.00005 0.00985 -0.01764 -0.00778 -1.60092 D127 -1.65146 0.00036 0.00953 -0.02155 -0.01204 -1.66350 D128 2.58067 0.00010 0.00629 -0.01669 -0.01039 2.57027 D129 0.53051 0.00007 0.00905 -0.02253 -0.01348 0.51703 D130 -2.98829 -0.00000 0.00349 0.00002 0.00351 -2.98478 D131 1.20389 -0.00024 0.00196 -0.00142 0.00055 1.20443 D132 -0.89665 0.00000 0.00313 0.00068 0.00381 -0.89284 D133 1.19685 -0.00020 0.00349 0.00075 0.00424 1.20110 D134 -0.89416 -0.00043 0.00196 -0.00068 0.00128 -0.89287 D135 -2.99469 -0.00019 0.00313 0.00142 0.00455 -2.99014 D136 -0.87693 -0.00001 0.00295 -0.00041 0.00254 -0.87438 D137 -2.96793 -0.00024 0.00143 -0.00185 -0.00042 -2.96835 D138 1.21471 -0.00001 0.00260 0.00026 0.00285 1.21756 D139 -1.21256 -0.00019 -0.00358 0.00081 -0.00277 -1.21533 D140 2.80356 0.00025 -0.00212 0.00279 0.00066 2.80422 D141 0.78026 0.00015 -0.00221 0.00006 -0.00216 0.77810 D142 0.81930 -0.00010 -0.00132 0.00169 0.00039 0.81968 D143 -1.44778 0.00034 0.00015 0.00367 0.00382 -1.44395 D144 2.81211 0.00023 0.00005 0.00094 0.00100 2.81311 D145 2.93026 -0.00039 -0.00248 -0.00125 -0.00371 2.92655 D146 0.66319 0.00005 -0.00102 0.00074 -0.00028 0.66292 D147 -1.36010 -0.00006 -0.00111 -0.00200 -0.00310 -1.36321 D148 0.27425 -0.00009 0.00568 -0.01359 -0.00794 0.26631 D149 -2.93531 -0.00050 0.00347 -0.01998 -0.01653 -2.95184 D150 2.54758 0.00012 0.00474 -0.01409 -0.00933 2.53824 D151 -0.66198 -0.00030 0.00253 -0.02048 -0.01792 -0.67991 D152 -1.68388 0.00025 0.00456 -0.01142 -0.00686 -1.69074 D153 1.38975 -0.00017 0.00235 -0.01781 -0.01546 1.37429 D154 3.13595 0.00000 0.00038 0.00081 0.00119 3.13713 D155 -0.01041 -0.00005 -0.00066 -0.00087 -0.00153 -0.01194 D156 -0.00904 0.00008 0.00085 0.00248 0.00333 -0.00571 D157 3.12779 0.00003 -0.00020 0.00080 0.00061 3.12840 D158 -0.01774 -0.00008 -0.00077 -0.00133 -0.00210 -0.01984 D159 3.12876 -0.00003 0.00031 0.00040 0.00071 3.12947 D160 3.13272 -0.00005 -0.00029 -0.00096 -0.00124 3.13148 D161 -0.00396 0.00000 0.00079 0.00078 0.00157 -0.00238 Item Value Threshold Converged? Maximum Force 0.005338 0.002500 NO RMS Force 0.000804 0.001667 YES Maximum Displacement 0.280893 0.010000 NO RMS Displacement 0.057193 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.221527 2.157114 1.389242 2 15 0 -2.345132 2.417823 -0.608964 3 8 0 -1.575350 1.643242 0.627738 4 8 0 0.770576 0.966269 0.995661 5 8 0 -3.774194 1.673466 -0.550898 6 8 0 0.322487 3.363348 0.475772 7 8 0 -1.641536 1.929372 -1.945379 8 8 0 -2.632140 -0.563574 -2.031623 9 8 0 3.983333 -3.307879 1.722651 10 8 0 3.201447 -1.613582 3.596067 11 8 0 -3.959228 -2.328865 0.924751 12 8 0 -4.660067 -2.286744 -2.584948 13 8 0 -6.970828 -0.146678 1.103045 14 8 0 3.036426 -0.646752 0.168039 15 8 0 -5.332214 0.171519 -0.968628 16 8 0 -0.419368 2.418323 2.826629 17 8 0 -2.425091 3.874239 -0.423080 18 8 0 -7.179191 -2.358559 0.791436 19 8 0 5.796936 0.500342 0.907871 20 8 0 7.876050 0.840138 -3.146771 21 7 0 5.173908 -0.997783 -0.734424 22 7 0 6.813253 0.616862 -1.134364 23 6 0 1.959904 0.759555 1.795132 24 6 0 -4.104709 0.329928 -0.258761 25 6 0 4.107751 -1.576550 0.085012 26 6 0 2.513448 -0.614498 1.496809 27 6 0 -3.070371 -0.727163 -0.686069 28 6 0 4.480800 -1.993615 1.526493 29 6 0 3.691136 -0.996612 2.407072 30 6 0 -3.672522 -2.131112 -0.449746 31 6 0 -5.008127 -2.275988 -1.192505 32 6 0 -5.959618 -1.110910 -0.880536 33 6 0 -6.742641 -1.292870 0.438346 34 6 0 5.916027 0.081032 -0.234037 35 6 0 7.041390 0.252549 -2.481272 36 6 0 5.311909 -1.398925 -2.052300 37 6 0 6.189831 -0.845390 -2.913866 38 1 0 -0.218790 4.169199 0.572983 39 1 0 -1.880479 0.992096 -2.170675 40 1 0 -3.348213 -0.879886 -2.620381 41 1 0 3.750640 -3.358094 2.668852 42 1 0 3.760614 -1.342010 4.338298 43 1 0 -3.124778 -2.356729 1.418957 44 1 0 -5.462743 -2.421716 -3.112764 45 1 0 -6.581268 0.586499 0.585672 46 1 0 7.365619 1.390376 -0.780609 47 1 0 1.701818 0.829547 2.856483 48 1 0 2.701034 1.523384 1.538016 49 1 0 -4.277333 0.241688 0.820735 50 1 0 3.787901 -2.481683 -0.440634 51 1 0 1.718655 -1.365634 1.613466 52 1 0 -2.180788 -0.611684 -0.060466 53 1 0 5.560796 -1.948625 1.702589 54 1 0 4.308262 -0.123260 2.625583 55 1 0 -2.977038 -2.883468 -0.844600 56 1 0 -5.492582 -3.210116 -0.892258 57 1 0 -6.725285 -1.080337 -1.667196 58 1 0 4.656884 -2.211825 -2.345639 59 1 0 6.277191 -1.192929 -3.934345 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1482368 0.0397923 0.0385716 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5000.5033581388 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.21223097 A.U. after 12 cycles Convg = 0.5990D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001783675 RMS 0.000383097 Step number 25 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 1.78D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00245 0.00342 0.00409 0.00534 0.00688 Eigenvalues --- 0.00948 0.00982 0.01073 0.01135 0.01327 Eigenvalues --- 0.01349 0.01372 0.01444 0.01578 0.02040 Eigenvalues --- 0.02413 0.02521 0.02592 0.02642 0.02667 Eigenvalues --- 0.02735 0.02793 0.02819 0.02904 0.03025 Eigenvalues --- 0.03277 0.03367 0.03426 0.03648 0.03733 Eigenvalues --- 0.04152 0.04235 0.04343 0.04803 0.04887 Eigenvalues --- 0.04976 0.05085 0.05192 0.05258 0.05320 Eigenvalues --- 0.05403 0.05406 0.05508 0.05577 0.05706 Eigenvalues --- 0.05792 0.05810 0.05899 0.06155 0.06287 Eigenvalues --- 0.06519 0.06699 0.07053 0.07090 0.07242 Eigenvalues --- 0.07541 0.07840 0.08195 0.08590 0.08668 Eigenvalues --- 0.10421 0.10802 0.11272 0.11581 0.12592 Eigenvalues --- 0.13566 0.13791 0.14061 0.14205 0.14719 Eigenvalues --- 0.15299 0.15480 0.15696 0.15880 0.15942 Eigenvalues --- 0.15998 0.16003 0.16008 0.16043 0.16057 Eigenvalues --- 0.16156 0.16303 0.16393 0.16525 0.16865 Eigenvalues --- 0.17428 0.17757 0.18055 0.18491 0.19834 Eigenvalues --- 0.20347 0.20658 0.21374 0.21500 0.21920 Eigenvalues --- 0.22092 0.22409 0.23069 0.23614 0.24019 Eigenvalues --- 0.24378 0.24571 0.24665 0.24914 0.25014 Eigenvalues --- 0.25345 0.25521 0.25656 0.26279 0.26675 Eigenvalues --- 0.26953 0.27484 0.27656 0.27928 0.28087 Eigenvalues --- 0.30439 0.33632 0.33811 0.33945 0.34059 Eigenvalues --- 0.34283 0.34310 0.34419 0.34435 0.34447 Eigenvalues --- 0.34542 0.34734 0.36541 0.37320 0.37477 Eigenvalues --- 0.38159 0.38625 0.39057 0.41170 0.41343 Eigenvalues --- 0.41605 0.41873 0.42421 0.45449 0.48497 Eigenvalues --- 0.48701 0.49678 0.51178 0.51256 0.51304 Eigenvalues --- 0.51421 0.51469 0.51686 0.53305 0.54970 Eigenvalues --- 0.55959 0.57253 0.61028 0.61950 0.63076 Eigenvalues --- 0.67089 0.73565 0.77108 0.78907 0.82270 Eigenvalues --- 0.91787 0.92668 0.93087 0.94283 0.94772 Eigenvalues --- 0.96113 0.96877 0.97942 1.00567 1.02376 Eigenvalues --- 1.101481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.459 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.63610 -0.19742 -0.62566 0.29371 -0.10725 DIIS coeff's: -0.18063 0.18114 Cosine: 0.911 > 0.500 Length: 0.929 GDIIS step was calculated using 7 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.12087013 RMS(Int)= 0.00239864 Iteration 2 RMS(Cart)= 0.00606059 RMS(Int)= 0.00008845 Iteration 3 RMS(Cart)= 0.00000901 RMS(Int)= 0.00008836 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008836 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09176 0.00104 -0.00024 0.00508 0.00484 3.09660 R2 3.02196 0.00006 -0.00299 -0.00002 -0.00301 3.01895 R3 3.03851 -0.00112 -0.00210 -0.00156 -0.00365 3.03486 R4 2.78595 0.00003 0.00024 0.00049 0.00073 2.78669 R5 3.11775 -0.00097 -0.00466 -0.00284 -0.00750 3.11024 R6 3.04689 0.00007 -0.00261 -0.00180 -0.00441 3.04248 R7 2.99963 -0.00178 -0.00033 -0.00035 -0.00068 2.99896 R8 2.77866 0.00079 0.00112 0.00227 0.00339 2.78206 R9 2.73612 -0.00000 -0.00091 0.00087 -0.00004 2.73607 R10 2.67226 0.00007 -0.00320 -0.00026 -0.00345 2.66881 R11 1.84365 0.00051 0.00106 0.00268 0.00374 1.84739 R12 1.87677 0.00093 0.00532 0.00386 0.00918 1.88595 R13 2.69200 -0.00030 0.00185 0.00142 0.00327 2.69526 R14 1.85102 -0.00004 -0.00051 -0.00043 -0.00094 1.85007 R15 2.68131 -0.00178 0.00011 -0.00335 -0.00325 2.67806 R16 1.84378 -0.00020 0.00073 0.00026 0.00099 1.84477 R17 2.69520 0.00039 0.00033 0.00233 0.00267 2.69787 R18 1.82955 0.00046 -0.00078 0.00075 -0.00004 1.82951 R19 2.67951 0.00009 -0.00029 -0.00012 -0.00041 2.67911 R20 1.83345 -0.00004 0.00009 -0.00010 -0.00001 1.83344 R21 2.71237 -0.00038 -0.00181 -0.00200 -0.00381 2.70856 R22 1.83323 0.00004 -0.00006 -0.00018 -0.00024 1.83298 R23 2.54072 0.00040 -0.00051 0.00155 0.00104 2.54176 R24 1.84863 -0.00002 0.00065 0.00150 0.00215 1.85078 R25 2.68524 -0.00061 -0.00164 -0.00379 -0.00547 2.67978 R26 2.69918 0.00028 -0.00002 -0.00019 -0.00036 2.69883 R27 2.69627 0.00047 -0.00295 -0.00025 -0.00320 2.69307 R28 2.70305 0.00024 0.00179 0.00194 0.00374 2.70679 R29 2.27627 -0.00042 0.00027 -0.00086 -0.00059 2.27568 R30 2.30977 0.00008 -0.00053 0.00027 -0.00026 2.30951 R31 2.30268 -0.00006 -0.00003 -0.00025 -0.00028 2.30240 R32 2.76646 0.00037 0.00112 0.00314 0.00426 2.77071 R33 2.64897 -0.00005 0.00198 0.00026 0.00223 2.65120 R34 2.61627 -0.00033 0.00023 -0.00105 -0.00082 2.61545 R35 2.60667 -0.00010 0.00060 0.00033 0.00092 2.60759 R36 2.67176 0.00006 -0.00016 0.00126 0.00110 2.67286 R37 1.91654 0.00006 0.00050 0.00085 0.00135 1.91789 R38 2.85557 0.00028 -0.00007 0.00174 0.00168 2.85724 R39 2.06834 0.00001 0.00027 -0.00007 0.00019 2.06854 R40 2.06907 -0.00002 0.00035 -0.00009 0.00026 2.06933 R41 2.90913 -0.00050 0.00126 0.00017 0.00141 2.91054 R42 2.07259 -0.00013 0.00086 -0.00125 -0.00038 2.07220 R43 2.92204 -0.00076 0.00188 -0.00174 0.00028 2.92232 R44 2.06825 0.00030 -0.00084 0.00086 0.00002 2.06827 R45 2.90400 -0.00016 0.00060 0.00134 0.00186 2.90586 R46 2.07828 -0.00008 0.00033 0.00038 0.00071 2.07899 R47 2.92114 -0.00043 -0.00016 -0.00158 -0.00175 2.91939 R48 2.06670 0.00005 0.00139 -0.00038 0.00101 2.06771 R49 2.92328 -0.00038 -0.00047 0.00705 0.00669 2.92997 R50 2.06960 0.00052 -0.00100 0.00041 -0.00059 2.06901 R51 2.06260 -0.00013 -0.00049 -0.00129 -0.00177 2.06083 R52 2.90091 -0.00033 0.00299 -0.00136 0.00163 2.90254 R53 2.07496 -0.00004 -0.00003 -0.00025 -0.00028 2.07467 R54 2.90309 0.00020 0.00078 0.00338 0.00418 2.90727 R55 2.06788 0.00014 -0.00021 0.00071 0.00051 2.06839 R56 2.91881 0.00003 0.00005 0.00114 0.00119 2.91999 R57 2.07527 -0.00006 -0.00007 -0.00085 -0.00092 2.07435 R58 2.75003 0.00003 0.00120 0.00130 0.00250 2.75253 R59 2.54899 0.00001 -0.00013 0.00025 0.00012 2.54911 R60 2.04921 0.00003 0.00073 0.00109 0.00182 2.05103 R61 2.04387 0.00001 0.00050 0.00074 0.00124 2.04511 A1 1.73647 -0.00030 0.00223 -0.00238 -0.00015 1.73632 A2 1.82468 -0.00043 0.00129 -0.00158 -0.00029 1.82439 A3 1.98057 0.00010 -0.00320 -0.00165 -0.00485 1.97572 A4 1.78127 0.00027 -0.00345 -0.00161 -0.00505 1.77622 A5 2.04335 0.00016 -0.00051 0.00230 0.00181 2.04515 A6 2.05600 0.00010 0.00358 0.00374 0.00733 2.06332 A7 1.74142 -0.00040 -0.00403 0.00554 0.00152 1.74294 A8 1.85439 -0.00010 -0.00018 -0.00352 -0.00372 1.85068 A9 1.97755 -0.00000 -0.00024 -0.00005 -0.00029 1.97726 A10 1.85577 0.00055 0.00668 -0.00144 0.00526 1.86102 A11 1.98725 0.00017 -0.00194 0.00275 0.00084 1.98809 A12 2.02120 -0.00022 -0.00044 -0.00255 -0.00298 2.01822 A13 2.19878 -0.00079 -0.00599 -0.00253 -0.00852 2.19026 A14 2.07148 0.00046 -0.00335 0.00255 -0.00079 2.07069 A15 2.28263 -0.00141 -0.00204 -0.01000 -0.01205 2.27058 A16 1.95555 -0.00007 0.00537 0.00187 0.00724 1.96279 A17 1.95493 -0.00009 0.01219 0.00021 0.01240 1.96733 A18 1.88154 -0.00092 0.00448 -0.00010 0.00439 1.88593 A19 1.83937 -0.00057 -0.00234 0.00385 0.00151 1.84089 A20 1.89597 -0.00049 0.00179 -0.00038 0.00142 1.89739 A21 1.90062 0.00015 -0.00075 0.00256 0.00180 1.90242 A22 1.90522 -0.00020 0.00138 -0.00044 0.00095 1.90617 A23 1.88586 -0.00001 0.00012 0.00086 0.00098 1.88684 A24 1.92323 0.00011 0.00260 0.00774 0.00933 1.93256 A25 2.03337 0.00006 -0.00462 0.00236 -0.00219 2.03118 A26 2.08290 -0.00013 -0.00146 -0.00319 -0.00465 2.07825 A27 2.08388 0.00010 0.00197 0.00308 0.00506 2.08894 A28 2.10600 0.00003 -0.00008 0.00084 0.00074 2.10674 A29 2.24806 -0.00004 0.00020 0.00047 0.00065 2.24872 A30 2.00740 0.00004 -0.00021 -0.00014 -0.00034 2.00706 A31 2.02744 -0.00000 -0.00005 -0.00035 -0.00039 2.02705 A32 1.89834 -0.00015 0.00002 -0.00235 -0.00232 1.89601 A33 1.90987 -0.00002 0.00121 0.00022 0.00143 1.91130 A34 1.90366 0.00009 -0.00141 0.00017 -0.00123 1.90242 A35 1.91342 0.00006 -0.00154 0.00137 -0.00017 1.91325 A36 1.91775 0.00001 0.00103 -0.00054 0.00049 1.91824 A37 1.92060 0.00001 0.00068 0.00108 0.00176 1.92236 A38 1.77602 0.00025 0.00467 0.00128 0.00597 1.78199 A39 2.02419 0.00003 -0.00125 0.00152 0.00025 2.02445 A40 1.89290 -0.00002 -0.00145 0.00064 -0.00083 1.89207 A41 1.94304 -0.00006 -0.00058 -0.00287 -0.00341 1.93963 A42 1.92341 0.00025 -0.00092 0.00211 0.00117 1.92458 A43 1.90044 -0.00038 -0.00032 -0.00226 -0.00260 1.89784 A44 1.89979 0.00040 -0.00001 0.00220 0.00230 1.90209 A45 1.87959 -0.00032 0.00152 0.00416 0.00535 1.88495 A46 1.92716 0.00001 0.00017 -0.00127 -0.00101 1.92616 A47 2.04063 -0.00012 -0.00304 -0.00209 -0.00495 2.03568 A48 1.84518 -0.00011 0.00028 -0.00322 -0.00301 1.84217 A49 1.87043 0.00014 0.00116 -0.00005 0.00110 1.87153 A50 1.91592 0.00014 -0.00159 -0.00242 -0.00379 1.91213 A51 1.83882 0.00012 0.00333 0.00859 0.01138 1.85021 A52 1.92608 -0.00016 -0.00123 0.00090 -0.00024 1.92584 A53 1.97131 -0.00016 -0.00162 -0.00445 -0.00579 1.96552 A54 1.91280 0.00020 -0.00108 0.00032 -0.00089 1.91190 A55 1.89777 -0.00016 0.00235 -0.00265 -0.00027 1.89750 A56 1.97145 0.00015 0.00059 -0.00060 -0.00002 1.97143 A57 1.94823 -0.00036 -0.00309 0.00223 -0.00085 1.94738 A58 1.85247 0.00012 -0.00002 -0.00049 -0.00050 1.85197 A59 1.89599 0.00011 0.00151 -0.00355 -0.00204 1.89395 A60 1.89150 -0.00020 0.00128 0.00191 0.00318 1.89468 A61 1.90213 0.00017 -0.00027 0.00068 0.00046 1.90258 A62 1.86934 -0.00137 0.01094 -0.00246 0.00854 1.87788 A63 1.91698 -0.00004 -0.00359 0.01263 0.00902 1.92600 A64 1.94074 0.00086 -0.00022 -0.00433 -0.00457 1.93617 A65 1.80665 0.00077 -0.00134 0.00089 -0.00055 1.80610 A66 1.95705 0.00024 -0.00758 -0.00445 -0.01188 1.94517 A67 1.96642 -0.00054 0.00190 -0.00164 0.00032 1.96674 A68 1.91585 0.00029 -0.00227 -0.00698 -0.00899 1.90686 A69 1.95090 0.00024 -0.00204 0.00617 0.00425 1.95515 A70 1.95343 -0.00035 -0.00043 -0.00307 -0.00355 1.94988 A71 1.78675 -0.00053 0.00167 0.00514 0.00642 1.79317 A72 1.93149 0.00040 0.00106 0.00206 0.00318 1.93467 A73 1.91882 -0.00004 0.00200 -0.00262 -0.00049 1.91833 A74 1.93224 0.00013 -0.00015 0.00198 0.00182 1.93406 A75 1.85453 -0.00002 -0.00248 -0.00180 -0.00427 1.85026 A76 1.96178 0.00006 0.00038 0.00169 0.00207 1.96385 A77 1.92907 0.00006 -0.00038 -0.00038 -0.00075 1.92832 A78 1.89716 -0.00018 0.00173 0.00026 0.00198 1.89914 A79 1.88854 -0.00004 0.00082 -0.00190 -0.00108 1.88746 A80 1.83291 -0.00014 0.00357 -0.00075 0.00281 1.83572 A81 1.93144 0.00000 0.00007 0.00262 0.00267 1.93411 A82 1.94673 0.00009 0.00015 0.00057 0.00074 1.94747 A83 1.94877 0.00013 0.00033 -0.00148 -0.00114 1.94764 A84 1.91027 -0.00005 -0.00216 -0.00119 -0.00337 1.90690 A85 1.89387 -0.00003 -0.00183 0.00017 -0.00168 1.89219 A86 1.97770 -0.00036 -0.00121 0.00136 0.00018 1.97788 A87 1.96121 0.00028 -0.00014 0.00162 0.00146 1.96267 A88 1.80980 0.00013 -0.00003 -0.00043 -0.00045 1.80935 A89 1.98018 0.00014 -0.00077 0.00082 0.00003 1.98021 A90 1.88333 0.00006 -0.00012 -0.00072 -0.00085 1.88248 A91 1.83536 -0.00026 0.00267 -0.00332 -0.00063 1.83472 A92 2.15053 -0.00015 0.00070 0.00100 0.00172 2.15225 A93 1.99080 0.00057 0.00004 0.00222 0.00227 1.99307 A94 2.13916 -0.00042 -0.00110 -0.00283 -0.00390 2.13526 A95 2.14830 0.00004 -0.00051 -0.00118 -0.00169 2.14661 A96 2.14111 -0.00009 0.00082 0.00148 0.00230 2.14341 A97 1.99360 0.00005 -0.00022 -0.00033 -0.00056 1.99304 A98 2.10200 0.00003 0.00003 0.00011 0.00013 2.10213 A99 2.21716 0.00004 -0.00019 0.00080 0.00061 2.21777 A100 1.96403 -0.00007 0.00016 -0.00090 -0.00074 1.96329 A101 2.15794 0.00002 0.00031 0.00002 0.00033 2.15827 A102 1.99818 -0.00007 -0.00000 -0.00099 -0.00098 1.99720 A103 2.12703 0.00005 -0.00032 0.00096 0.00065 2.12768 A104 2.09508 0.00001 -0.00009 0.00032 0.00022 2.09530 A105 2.06649 -0.00003 -0.00078 -0.00073 -0.00151 2.06498 A106 2.12159 0.00002 0.00085 0.00040 0.00125 2.12283 D1 -2.03552 -0.00047 0.00110 -0.01211 -0.01102 -2.04653 D2 -0.19939 -0.00038 -0.00155 -0.01494 -0.01649 -0.21589 D3 2.06334 -0.00052 0.00186 -0.01249 -0.01063 2.05272 D4 -2.79130 -0.00066 -0.01957 -0.03114 -0.05071 -2.84202 D5 1.62046 -0.00019 -0.02072 -0.02844 -0.04916 1.57130 D6 -0.65111 -0.00066 -0.02222 -0.03367 -0.05589 -0.70700 D7 1.29125 -0.00135 -0.03327 -0.07252 -0.10579 1.18546 D8 3.09377 -0.00170 -0.03162 -0.07602 -0.10763 2.98614 D9 -0.92569 -0.00118 -0.03266 -0.07165 -0.10433 -1.03002 D10 -2.84178 0.00099 0.01474 0.04958 0.06433 -2.77745 D11 1.51586 0.00058 0.00907 0.05009 0.05917 1.57503 D12 -0.72276 0.00095 0.00995 0.05619 0.06612 -0.65664 D13 -0.63032 0.00015 -0.00995 -0.00104 -0.01101 -0.64133 D14 1.29414 0.00005 -0.00976 -0.00320 -0.01292 1.28123 D15 -2.74236 0.00032 -0.00627 -0.00570 -0.01199 -2.75435 D16 1.26774 0.00037 0.03394 0.03895 0.07288 1.34062 D17 -0.57612 0.00064 0.03590 0.03471 0.07062 -0.50549 D18 -2.80280 0.00012 0.03319 0.03414 0.06732 -2.73548 D19 2.86284 -0.00006 0.00063 0.00189 0.00252 2.86536 D20 0.77296 -0.00004 0.00177 0.00151 0.00328 0.77623 D21 -1.32889 -0.00009 0.00106 -0.00005 0.00101 -1.32788 D22 -2.67712 -0.00014 -0.01136 -0.00254 -0.01390 -2.69101 D23 -0.56569 -0.00002 -0.00944 -0.00438 -0.01382 -0.57951 D24 1.57818 -0.00053 -0.01197 -0.00577 -0.01773 1.56045 D25 -1.31496 -0.00023 0.01795 -0.00353 0.01442 -1.30054 D26 0.82765 -0.00024 0.01803 -0.00695 0.01108 0.83873 D27 2.89797 -0.00015 0.01607 -0.00521 0.01086 2.90883 D28 -2.58487 0.00105 0.00515 0.05613 0.06145 -2.52342 D29 -0.63409 0.00123 0.00786 0.06192 0.06963 -0.56446 D30 1.55458 0.00113 0.00745 0.06593 0.07336 1.62794 D31 -2.50849 -0.00027 -0.00182 -0.03783 -0.03983 -2.54833 D32 1.80456 0.00007 -0.00146 -0.04343 -0.04470 1.75986 D33 -0.35662 0.00021 -0.00226 -0.04233 -0.04459 -0.40121 D34 -1.16960 0.00008 0.00025 0.01014 0.01039 -1.15920 D35 3.01834 -0.00005 0.00229 0.01059 0.01288 3.03122 D36 0.95576 -0.00002 0.00263 0.01308 0.01572 0.97147 D37 3.09224 -0.00007 0.00607 -0.00433 0.00171 3.09396 D38 -1.08549 0.00000 0.00861 -0.00515 0.00348 -1.08201 D39 1.02473 0.00003 0.00644 -0.00276 0.00368 1.02841 D40 -3.05837 0.00034 0.01420 0.00876 0.02295 -3.03541 D41 0.00610 0.00027 0.00987 0.01421 0.02409 0.03019 D42 -2.42017 0.00016 0.02476 0.03416 0.05902 -2.36116 D43 -0.19198 0.00007 0.02196 0.03584 0.05801 -0.13398 D44 1.84485 0.00006 0.02434 0.03749 0.06188 1.90672 D45 2.62041 -0.00014 -0.02203 -0.04832 -0.07041 2.54999 D46 0.49289 -0.00010 -0.02121 -0.04678 -0.06816 0.42473 D47 -1.55270 0.00010 -0.02522 -0.04891 -0.07412 -1.62682 D48 -3.13870 0.00011 0.01039 0.00064 0.01103 -3.12767 D49 0.97740 -0.00004 0.00931 -0.00048 0.00884 0.98624 D50 -1.13320 0.00031 0.01072 0.00285 0.01358 -1.11962 D51 -0.87906 0.00013 -0.01056 0.00896 -0.00161 -0.88067 D52 1.39414 0.00026 -0.01289 0.01282 -0.00007 1.39407 D53 -2.91619 0.00015 -0.00982 0.00942 -0.00041 -2.91660 D54 1.21985 -0.00031 -0.01345 -0.02328 -0.03686 1.18299 D55 -0.91370 -0.00013 -0.01327 -0.02911 -0.04228 -0.95598 D56 -2.99295 -0.00016 -0.01312 -0.02541 -0.03851 -3.03146 D57 -1.76828 -0.00032 -0.01683 -0.02868 -0.04563 -1.81390 D58 2.38137 -0.00014 -0.01665 -0.03451 -0.05105 2.33032 D59 0.30211 -0.00017 -0.01649 -0.03081 -0.04728 0.25483 D60 0.11186 -0.00003 -0.00135 0.00455 0.00325 0.11510 D61 -3.04923 0.00004 0.00345 0.00260 0.00608 -3.04315 D62 3.09799 -0.00002 0.00226 0.01022 0.01249 3.11048 D63 -0.06310 0.00005 0.00706 0.00827 0.01533 -0.04777 D64 3.04348 -0.00003 -0.00014 -0.00039 -0.00048 3.04300 D65 -0.10719 -0.00002 -0.00130 -0.00004 -0.00131 -0.10850 D66 0.05744 -0.00002 -0.00341 -0.00551 -0.00892 0.04852 D67 -3.09324 -0.00002 -0.00457 -0.00516 -0.00974 -3.10298 D68 -3.12063 0.00002 -0.00102 -0.00755 -0.00854 -3.12918 D69 0.04036 -0.00006 -0.00576 -0.00557 -0.01132 0.02904 D70 -0.00568 0.00001 -0.00393 -0.00817 -0.01208 -0.01775 D71 -3.12786 -0.00007 -0.00867 -0.00619 -0.01486 3.14046 D72 3.13400 0.00001 0.00074 0.00108 0.00182 3.13582 D73 -0.00644 0.00002 0.00040 -0.00037 0.00004 -0.00640 D74 0.01929 0.00002 0.00368 0.00170 0.00539 0.02468 D75 -3.12114 0.00003 0.00334 0.00025 0.00360 -3.11753 D76 1.20521 0.00004 -0.02267 0.01059 -0.01189 1.19332 D77 -3.03162 0.00019 -0.02057 0.01697 -0.00377 -3.03539 D78 -0.91286 0.00002 -0.01942 0.01081 -0.00863 -0.92149 D79 -2.99030 -0.00004 -0.02210 0.01026 -0.01166 -3.00196 D80 -0.94395 0.00011 -0.02000 0.01664 -0.00353 -0.94748 D81 1.17480 -0.00006 -0.01885 0.01048 -0.00839 1.16641 D82 -0.87746 0.00002 -0.02158 0.01212 -0.00928 -0.88674 D83 1.16889 0.00016 -0.01948 0.01850 -0.00115 1.16774 D84 -2.99554 -0.00001 -0.01833 0.01234 -0.00601 -3.00155 D85 -0.84893 -0.00053 -0.01016 -0.00998 -0.02012 -0.86906 D86 -3.02038 -0.00026 -0.00771 -0.00979 -0.01750 -3.03788 D87 1.19849 -0.00042 -0.00902 -0.00970 -0.01869 1.17980 D88 1.17034 -0.00023 -0.00527 -0.00940 -0.01469 1.15565 D89 -1.00110 0.00004 -0.00283 -0.00921 -0.01206 -1.01317 D90 -3.06542 -0.00012 -0.00413 -0.00912 -0.01325 -3.07868 D91 -2.98884 -0.00022 -0.00701 -0.01012 -0.01714 -3.00598 D92 1.12290 0.00005 -0.00456 -0.00994 -0.01451 1.10839 D93 -0.94142 -0.00011 -0.00587 -0.00985 -0.01570 -0.95712 D94 1.84241 -0.00025 -0.01360 0.00400 -0.00959 1.83282 D95 -0.18296 0.00001 -0.01356 -0.00961 -0.02315 -0.20610 D96 -2.30720 0.00005 -0.01108 -0.00581 -0.01692 -2.32412 D97 -2.29678 -0.00006 -0.01456 0.00881 -0.00573 -2.30251 D98 1.96103 0.00020 -0.01452 -0.00480 -0.01928 1.94175 D99 -0.16321 0.00024 -0.01204 -0.00100 -0.01306 -0.17627 D100 -0.23111 -0.00017 -0.01524 0.00333 -0.01185 -0.24296 D101 -2.25648 0.00009 -0.01520 -0.01028 -0.02540 -2.28188 D102 1.90246 0.00013 -0.01272 -0.00649 -0.01918 1.88328 D103 -2.65447 0.00026 0.01371 0.03237 0.04612 -2.60835 D104 -0.58019 0.00038 0.01124 0.03909 0.05037 -0.52982 D105 1.46400 0.00023 0.01496 0.03973 0.05469 1.51869 D106 1.53746 0.00010 0.01441 0.03227 0.04669 1.58415 D107 -2.67144 0.00022 0.01193 0.03899 0.05093 -2.62051 D108 -0.62725 0.00007 0.01566 0.03963 0.05525 -0.57200 D109 -0.58977 0.00007 0.01520 0.03669 0.05183 -0.53795 D110 1.48451 0.00019 0.01272 0.04340 0.05607 1.54058 D111 -2.75449 0.00003 0.01645 0.04404 0.06039 -2.69410 D112 3.02365 0.00004 -0.00208 0.01551 0.01343 3.03708 D113 -1.20947 0.00013 -0.00547 0.01428 0.00881 -1.20066 D114 0.86077 0.00001 -0.00363 0.01189 0.00825 0.86902 D115 -1.07440 0.00007 -0.00237 0.01372 0.01135 -1.06305 D116 0.97567 0.00016 -0.00576 0.01249 0.00673 0.98240 D117 3.04591 0.00004 -0.00393 0.01010 0.00618 3.05208 D118 0.98319 -0.00000 -0.00013 0.01438 0.01426 0.99745 D119 3.03326 0.00009 -0.00352 0.01315 0.00964 3.04290 D120 -1.17969 -0.00004 -0.00169 0.01076 0.00909 -1.17061 D121 0.51039 0.00120 -0.01204 -0.02312 -0.03516 0.47522 D122 -1.53903 0.00105 -0.00954 -0.02066 -0.03023 -1.56925 D123 2.69092 0.00088 -0.01254 -0.02458 -0.03706 2.65386 D124 2.50174 0.00000 -0.00152 -0.02013 -0.02176 2.47998 D125 0.45233 -0.00014 0.00097 -0.01767 -0.01682 0.43550 D126 -1.60092 -0.00031 -0.00202 -0.02159 -0.02365 -1.62456 D127 -1.66350 0.00049 -0.01038 -0.02582 -0.03627 -1.69977 D128 2.57027 0.00035 -0.00788 -0.02336 -0.03134 2.53893 D129 0.51703 0.00018 -0.01088 -0.02729 -0.03817 0.47886 D130 -2.98478 -0.00004 0.00519 -0.00030 0.00490 -2.97988 D131 1.20443 -0.00003 0.00275 -0.00219 0.00057 1.20500 D132 -0.89284 -0.00004 0.00628 -0.00066 0.00561 -0.88722 D133 1.20110 -0.00021 0.00708 -0.00139 0.00570 1.20679 D134 -0.89287 -0.00020 0.00465 -0.00328 0.00137 -0.89151 D135 -2.99014 -0.00021 0.00817 -0.00175 0.00641 -2.98373 D136 -0.87438 -0.00000 0.00470 -0.00032 0.00438 -0.87000 D137 -2.96835 0.00001 0.00227 -0.00221 0.00006 -2.96830 D138 1.21756 0.00000 0.00579 -0.00068 0.00510 1.22266 D139 -1.21533 0.00012 -0.00071 -0.00815 -0.00886 -1.22419 D140 2.80422 -0.00008 0.00132 -0.01246 -0.01114 2.79308 D141 0.77810 0.00012 -0.00145 -0.00838 -0.00983 0.76827 D142 0.81968 0.00003 0.00395 -0.00834 -0.00438 0.81530 D143 -1.44395 -0.00017 0.00599 -0.01265 -0.00666 -1.45062 D144 2.81311 0.00003 0.00322 -0.00857 -0.00535 2.80776 D145 2.92655 0.00003 0.00025 -0.01064 -0.01037 2.91618 D146 0.66292 -0.00017 0.00229 -0.01495 -0.01266 0.65026 D147 -1.36321 0.00003 -0.00048 -0.01087 -0.01135 -1.37455 D148 0.26631 0.00018 -0.00338 -0.01373 -0.01712 0.24919 D149 -2.95184 0.00012 -0.00757 -0.00813 -0.01573 -2.96757 D150 2.53824 0.00005 -0.00593 -0.00959 -0.01550 2.52275 D151 -0.67991 -0.00000 -0.01012 -0.00399 -0.01410 -0.69401 D152 -1.69074 0.00004 -0.00480 -0.01213 -0.01692 -1.70765 D153 1.37429 -0.00002 -0.00899 -0.00653 -0.01552 1.35878 D154 3.13713 0.00003 0.00348 0.00224 0.00571 -3.14034 D155 -0.01194 0.00002 -0.00057 0.00090 0.00035 -0.01159 D156 -0.00571 0.00002 0.00384 0.00380 0.00764 0.00193 D157 3.12840 0.00001 -0.00020 0.00247 0.00228 3.13067 D158 -0.01984 -0.00002 -0.00250 -0.00104 -0.00353 -0.02337 D159 3.12947 -0.00001 0.00168 0.00034 0.00203 3.13150 D160 3.13148 -0.00002 -0.00125 -0.00140 -0.00264 3.12885 D161 -0.00238 -0.00001 0.00293 -0.00002 0.00292 0.00054 Item Value Threshold Converged? Maximum Force 0.001784 0.002500 YES RMS Force 0.000383 0.001667 YES Maximum Displacement 0.592165 0.010000 NO RMS Displacement 0.120616 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.177339 1.748993 -1.736984 2 15 0 2.256460 2.426829 0.197859 3 8 0 1.522387 1.407442 -0.865566 4 8 0 -0.809980 0.643242 -1.141410 5 8 0 3.724314 1.766974 0.243983 6 8 0 -0.400188 3.093922 -1.076084 7 8 0 1.587153 2.144657 1.608856 8 8 0 2.760601 -0.209501 2.173194 9 8 0 -4.184412 -3.629138 -1.067481 10 8 0 -3.293183 -2.346839 -3.212394 11 8 0 4.057223 -2.413162 -0.490469 12 8 0 4.878532 -1.738054 2.924466 13 8 0 6.940241 -0.183315 -1.184839 14 8 0 -3.049500 -0.796597 -0.019198 15 8 0 5.367135 0.435420 0.874353 16 8 0 0.408590 1.731285 -3.193283 17 8 0 2.247416 3.831806 -0.241842 18 8 0 7.294455 -2.283364 -0.475670 19 8 0 -5.661932 0.429263 -0.976226 20 8 0 -7.766930 1.623938 2.902080 21 7 0 -5.205793 -0.821358 0.909791 22 7 0 -6.693599 0.978457 0.988269 23 6 0 -2.013523 0.318531 -1.877867 24 6 0 4.113547 0.410212 0.196985 25 6 0 -4.181158 -1.615568 0.224891 26 6 0 -2.565986 -0.986009 -1.349601 27 6 0 3.147023 -0.592462 0.854760 28 6 0 -4.592846 -2.272864 -1.112982 29 6 0 -3.764210 -1.495270 -2.167815 30 6 0 3.804603 -1.990310 0.838936 31 6 0 5.171907 -1.949058 1.537463 32 6 0 6.054961 -0.815948 0.986880 33 6 0 6.805412 -1.195528 -0.309409 34 6 0 -5.838144 0.220611 0.215010 35 6 0 -6.981996 0.860390 2.367931 36 6 0 -5.411505 -0.992351 2.267731 37 6 0 -6.251809 -0.230953 2.998335 38 1 0 0.181147 3.864809 -1.229302 39 1 0 1.922348 1.306103 2.033689 40 1 0 3.517174 -0.376459 2.771690 41 1 0 -3.912138 -3.849875 -1.978594 42 1 0 -3.865090 -2.235466 -3.985573 43 1 0 3.210858 -2.551082 -0.944294 44 1 0 5.706022 -1.745274 3.430486 45 1 0 6.541622 0.618101 -0.787297 46 1 0 -7.157003 1.736602 0.497862 47 1 0 -1.774361 0.212846 -2.940802 48 1 0 -2.746465 1.119305 -1.734064 49 1 0 4.254630 0.126620 -0.852835 50 1 0 -3.924451 -2.423246 0.917457 51 1 0 -1.777048 -1.752626 -1.364282 52 1 0 2.225466 -0.625415 0.265784 53 1 0 -5.671733 -2.194681 -1.282196 54 1 0 -4.349142 -0.662199 -2.559137 55 1 0 3.161272 -2.690439 1.387811 56 1 0 5.688888 -2.900113 1.375449 57 1 0 6.842132 -0.613827 1.724753 58 1 0 -4.843796 -1.805433 2.708873 59 1 0 -6.394606 -0.399630 4.057753 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1511334 0.0394232 0.0383864 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5000.4108767288 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.21312298 A.U. after 16 cycles Convg = 0.5734D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002717618 RMS 0.000589819 Step number 26 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.51D+00 RLast= 4.19D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00200 0.00251 0.00416 0.00475 0.00681 Eigenvalues --- 0.00937 0.00983 0.01006 0.01118 0.01325 Eigenvalues --- 0.01353 0.01375 0.01447 0.01510 0.02036 Eigenvalues --- 0.02381 0.02494 0.02592 0.02638 0.02668 Eigenvalues --- 0.02732 0.02772 0.02800 0.02899 0.02913 Eigenvalues --- 0.03263 0.03374 0.03419 0.03624 0.03731 Eigenvalues --- 0.04170 0.04255 0.04386 0.04806 0.04891 Eigenvalues --- 0.04986 0.05090 0.05192 0.05260 0.05344 Eigenvalues --- 0.05422 0.05453 0.05511 0.05611 0.05698 Eigenvalues --- 0.05802 0.05819 0.05914 0.06180 0.06284 Eigenvalues --- 0.06525 0.06692 0.07040 0.07098 0.07377 Eigenvalues --- 0.07548 0.07760 0.08193 0.08613 0.08803 Eigenvalues --- 0.10505 0.10859 0.11442 0.11571 0.12568 Eigenvalues --- 0.13552 0.13828 0.14095 0.14254 0.14734 Eigenvalues --- 0.15274 0.15609 0.15730 0.15892 0.15996 Eigenvalues --- 0.16000 0.16011 0.16021 0.16042 0.16084 Eigenvalues --- 0.16156 0.16305 0.16397 0.16510 0.16869 Eigenvalues --- 0.17424 0.17863 0.18396 0.18707 0.19836 Eigenvalues --- 0.20361 0.20756 0.21426 0.21497 0.22054 Eigenvalues --- 0.22221 0.22412 0.23082 0.23664 0.24060 Eigenvalues --- 0.24436 0.24587 0.24773 0.24927 0.25012 Eigenvalues --- 0.25369 0.25544 0.26002 0.26639 0.26951 Eigenvalues --- 0.27150 0.27640 0.27909 0.28092 0.28956 Eigenvalues --- 0.30399 0.33632 0.33856 0.33987 0.34074 Eigenvalues --- 0.34283 0.34319 0.34421 0.34434 0.34451 Eigenvalues --- 0.34539 0.35011 0.36569 0.37384 0.37635 Eigenvalues --- 0.38181 0.38648 0.39142 0.41167 0.41345 Eigenvalues --- 0.41637 0.41997 0.42541 0.45782 0.48498 Eigenvalues --- 0.48689 0.49885 0.51190 0.51254 0.51319 Eigenvalues --- 0.51422 0.51577 0.51790 0.53509 0.55303 Eigenvalues --- 0.56625 0.57351 0.61033 0.62085 0.63238 Eigenvalues --- 0.67080 0.73619 0.77102 0.79029 0.88136 Eigenvalues --- 0.92187 0.92879 0.93141 0.94293 0.94771 Eigenvalues --- 0.96243 0.97898 0.97952 1.00591 1.02498 Eigenvalues --- 1.158621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.756 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.84333 -0.84333 Cosine: 0.756 > 0.500 Length: 1.323 GDIIS step was calculated using 2 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.22047873 RMS(Int)= 0.00686951 Iteration 2 RMS(Cart)= 0.01590598 RMS(Int)= 0.00029829 Iteration 3 RMS(Cart)= 0.00008241 RMS(Int)= 0.00029398 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00029398 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09660 0.00186 0.00408 0.00604 0.01012 3.10672 R2 3.01895 0.00118 -0.00254 -0.00177 -0.00430 3.01464 R3 3.03486 -0.00087 -0.00308 -0.00474 -0.00782 3.02703 R4 2.78669 -0.00067 0.00062 -0.00019 0.00043 2.78711 R5 3.11024 0.00038 -0.00633 -0.00524 -0.01157 3.09868 R6 3.04248 0.00102 -0.00372 -0.00278 -0.00651 3.03597 R7 2.99896 -0.00196 -0.00057 -0.00254 -0.00311 2.99585 R8 2.78206 0.00040 0.00286 0.00297 0.00584 2.78790 R9 2.73607 0.00030 -0.00003 -0.00025 -0.00028 2.73579 R10 2.66881 0.00118 -0.00291 0.00077 -0.00214 2.66666 R11 1.84739 0.00003 0.00316 0.00281 0.00596 1.85335 R12 1.88595 -0.00272 0.00774 0.00176 0.00950 1.89546 R13 2.69526 -0.00134 0.00275 -0.00112 0.00163 2.69689 R14 1.85007 0.00019 -0.00079 0.00042 -0.00037 1.84970 R15 2.67806 -0.00192 -0.00274 -0.00401 -0.00675 2.67131 R16 1.84477 -0.00032 0.00083 0.00187 0.00270 1.84747 R17 2.69787 -0.00029 0.00225 0.00091 0.00316 2.70102 R18 1.82951 0.00071 -0.00003 0.00089 0.00086 1.83037 R19 2.67911 0.00018 -0.00034 -0.00026 -0.00060 2.67851 R20 1.83344 0.00011 -0.00001 0.00034 0.00033 1.83377 R21 2.70856 0.00029 -0.00322 -0.00115 -0.00437 2.70419 R22 1.83298 0.00022 -0.00020 0.00031 0.00011 1.83309 R23 2.54176 -0.00030 0.00088 -0.00034 0.00054 2.54229 R24 1.85078 -0.00115 0.00181 -0.00040 0.00141 1.85219 R25 2.67978 -0.00039 -0.00461 -0.00393 -0.00853 2.67125 R26 2.69883 0.00062 -0.00030 -0.00055 -0.00126 2.69756 R27 2.69307 0.00075 -0.00270 -0.00132 -0.00403 2.68904 R28 2.70679 -0.00061 0.00316 -0.00081 0.00234 2.70913 R29 2.27568 -0.00008 -0.00050 -0.00021 -0.00071 2.27497 R30 2.30951 0.00032 -0.00022 0.00039 0.00017 2.30968 R31 2.30240 -0.00010 -0.00024 -0.00010 -0.00034 2.30206 R32 2.77071 0.00065 0.00359 0.00352 0.00711 2.77782 R33 2.65120 -0.00108 0.00188 -0.00106 0.00082 2.65202 R34 2.61545 -0.00050 -0.00069 -0.00144 -0.00213 2.61332 R35 2.60759 -0.00080 0.00078 -0.00072 0.00005 2.60764 R36 2.67286 -0.00029 0.00093 -0.00010 0.00083 2.67369 R37 1.91789 -0.00050 0.00114 -0.00005 0.00109 1.91897 R38 2.85724 0.00041 0.00141 0.00216 0.00358 2.86082 R39 2.06854 0.00010 0.00016 0.00050 0.00066 2.06920 R40 2.06933 -0.00028 0.00022 -0.00076 -0.00054 2.06880 R41 2.91054 -0.00129 0.00119 0.00011 0.00130 2.91184 R42 2.07220 0.00003 -0.00032 0.00046 0.00014 2.07234 R43 2.92232 -0.00070 0.00023 0.00229 0.00296 2.92528 R44 2.06827 0.00032 0.00001 -0.00002 -0.00000 2.06827 R45 2.90586 -0.00026 0.00157 0.00110 0.00235 2.90820 R46 2.07899 -0.00053 0.00060 -0.00104 -0.00043 2.07856 R47 2.91939 -0.00034 -0.00148 -0.00078 -0.00226 2.91714 R48 2.06771 -0.00033 0.00085 0.00007 0.00092 2.06864 R49 2.92997 -0.00212 0.00564 -0.00510 0.00079 2.93076 R50 2.06901 0.00112 -0.00050 0.00231 0.00181 2.07082 R51 2.06083 0.00004 -0.00150 -0.00091 -0.00240 2.05843 R52 2.90254 -0.00020 0.00137 0.00074 0.00212 2.90465 R53 2.07467 0.00003 -0.00024 0.00028 0.00004 2.07472 R54 2.90727 -0.00041 0.00352 -0.00127 0.00226 2.90953 R55 2.06839 0.00009 0.00043 0.00033 0.00075 2.06914 R56 2.91999 -0.00043 0.00100 -0.00125 -0.00025 2.91975 R57 2.07435 0.00013 -0.00077 0.00005 -0.00072 2.07363 R58 2.75253 -0.00097 0.00211 -0.00029 0.00182 2.75435 R59 2.54911 0.00001 0.00010 0.00034 0.00046 2.54957 R60 2.05103 -0.00059 0.00154 -0.00012 0.00142 2.05245 R61 2.04511 -0.00045 0.00104 -0.00018 0.00086 2.04597 A1 1.73632 -0.00040 -0.00013 -0.00185 -0.00199 1.73432 A2 1.82439 -0.00047 -0.00024 -0.00203 -0.00227 1.82213 A3 1.97572 0.00004 -0.00409 -0.00524 -0.00934 1.96638 A4 1.77622 0.00157 -0.00426 0.00615 0.00187 1.77809 A5 2.04515 -0.00039 0.00153 -0.00252 -0.00105 2.04411 A6 2.06332 -0.00029 0.00618 0.00514 0.01131 2.07463 A7 1.74294 0.00080 0.00128 0.00770 0.00896 1.75191 A8 1.85068 0.00060 -0.00314 0.00655 0.00337 1.85405 A9 1.97726 -0.00106 -0.00025 -0.00727 -0.00753 1.96973 A10 1.86102 -0.00111 0.00443 0.00018 0.00459 1.86561 A11 1.98809 0.00004 0.00071 -0.00276 -0.00204 1.98605 A12 2.01822 0.00075 -0.00251 -0.00231 -0.00483 2.01339 A13 2.19026 0.00053 -0.00718 -0.00631 -0.01349 2.17677 A14 2.07069 0.00105 -0.00067 0.00377 0.00311 2.07379 A15 2.27058 -0.00174 -0.01016 -0.00043 -0.01059 2.25999 A16 1.96279 -0.00087 0.00611 -0.00147 0.00464 1.96743 A17 1.96733 -0.00155 0.01046 0.00299 0.01345 1.98078 A18 1.88593 -0.00185 0.00370 -0.00091 0.00279 1.88872 A19 1.84089 -0.00088 0.00128 -0.00189 -0.00061 1.84027 A20 1.89739 -0.00095 0.00119 -0.00297 -0.00178 1.89561 A21 1.90242 0.00011 0.00152 0.00103 0.00255 1.90497 A22 1.90617 -0.00050 0.00080 -0.00134 -0.00054 1.90563 A23 1.88684 -0.00032 0.00083 -0.00127 -0.00044 1.88640 A24 1.93256 0.00012 0.00787 0.00614 0.01067 1.94323 A25 2.03118 -0.00024 -0.00185 -0.00453 -0.00645 2.02473 A26 2.07825 0.00073 -0.00392 -0.00336 -0.00735 2.07090 A27 2.08894 -0.00052 0.00427 0.00456 0.00879 2.09773 A28 2.10674 -0.00021 0.00063 0.00038 0.00091 2.10765 A29 2.24872 -0.00019 0.00055 -0.00109 -0.00058 2.24813 A30 2.00706 0.00017 -0.00029 0.00112 0.00086 2.00792 A31 2.02705 0.00002 -0.00033 -0.00000 -0.00031 2.02674 A32 1.89601 0.00008 -0.00196 -0.00083 -0.00279 1.89322 A33 1.91130 -0.00029 0.00121 -0.00185 -0.00065 1.91065 A34 1.90242 0.00032 -0.00104 0.00400 0.00296 1.90538 A35 1.91325 0.00011 -0.00015 -0.00047 -0.00062 1.91263 A36 1.91824 -0.00027 0.00041 -0.00200 -0.00159 1.91665 A37 1.92236 0.00005 0.00148 0.00115 0.00263 1.92499 A38 1.78199 0.00006 0.00504 -0.00312 0.00194 1.78393 A39 2.02445 -0.00111 0.00021 0.00235 0.00259 2.02704 A40 1.89207 0.00063 -0.00070 0.00038 -0.00033 1.89174 A41 1.93963 0.00018 -0.00287 0.00082 -0.00212 1.93751 A42 1.92458 0.00011 0.00099 0.00156 0.00255 1.92713 A43 1.89784 0.00016 -0.00220 -0.00189 -0.00408 1.89376 A44 1.90209 0.00098 0.00194 0.00577 0.00811 1.91020 A45 1.88495 -0.00095 0.00451 0.00066 0.00412 1.88906 A46 1.92616 -0.00003 -0.00085 -0.00240 -0.00293 1.92322 A47 2.03568 -0.00008 -0.00417 -0.00600 -0.00965 2.02603 A48 1.84217 -0.00035 -0.00254 -0.00149 -0.00424 1.83793 A49 1.87153 0.00044 0.00093 0.00327 0.00425 1.87579 A50 1.91213 0.00065 -0.00320 0.00328 0.00079 1.91292 A51 1.85021 -0.00001 0.00960 0.00902 0.01687 1.86707 A52 1.92584 -0.00051 -0.00020 -0.00682 -0.00666 1.91918 A53 1.96552 -0.00013 -0.00488 -0.00182 -0.00584 1.95968 A54 1.91190 0.00015 -0.00075 -0.00125 -0.00243 1.90947 A55 1.89750 -0.00017 -0.00023 -0.00240 -0.00251 1.89498 A56 1.97143 -0.00042 -0.00002 -0.00089 -0.00091 1.97052 A57 1.94738 0.00027 -0.00072 -0.00152 -0.00223 1.94515 A58 1.85197 -0.00006 -0.00042 -0.00093 -0.00136 1.85061 A59 1.89395 -0.00009 -0.00172 0.00127 -0.00048 1.89347 A60 1.89468 0.00007 0.00268 0.00100 0.00369 1.89837 A61 1.90258 0.00026 0.00038 0.00117 0.00156 1.90414 A62 1.87788 -0.00154 0.00720 0.00864 0.01595 1.89383 A63 1.92600 -0.00113 0.00761 -0.01342 -0.00575 1.92026 A64 1.93617 0.00141 -0.00385 0.00229 -0.00170 1.93447 A65 1.80610 0.00154 -0.00047 0.00387 0.00254 1.80863 A66 1.94517 0.00031 -0.01002 0.00026 -0.00937 1.93580 A67 1.96674 -0.00068 0.00027 -0.00127 -0.00073 1.96601 A68 1.90686 0.00050 -0.00758 -0.00826 -0.01511 1.89175 A69 1.95515 -0.00036 0.00359 -0.00959 -0.00550 1.94966 A70 1.94988 -0.00017 -0.00299 0.00222 -0.00106 1.94882 A71 1.79317 -0.00045 0.00541 0.00517 0.00888 1.80205 A72 1.93467 0.00040 0.00268 0.00857 0.01144 1.94611 A73 1.91833 0.00009 -0.00041 0.00215 0.00207 1.92041 A74 1.93406 -0.00012 0.00153 -0.00081 0.00072 1.93478 A75 1.85026 0.00034 -0.00360 0.00077 -0.00283 1.84743 A76 1.96385 -0.00013 0.00174 -0.00124 0.00049 1.96434 A77 1.92832 -0.00009 -0.00064 0.00091 0.00026 1.92858 A78 1.89914 -0.00008 0.00167 -0.00020 0.00147 1.90061 A79 1.88746 0.00010 -0.00091 0.00067 -0.00023 1.88723 A80 1.83572 0.00001 0.00237 0.00065 0.00303 1.83875 A81 1.93411 -0.00049 0.00225 -0.00308 -0.00082 1.93329 A82 1.94747 0.00016 0.00062 0.00134 0.00197 1.94944 A83 1.94764 0.00042 -0.00096 0.00099 -0.00000 1.94764 A84 1.90690 -0.00010 -0.00284 -0.00023 -0.00307 1.90383 A85 1.89219 0.00002 -0.00142 0.00038 -0.00104 1.89114 A86 1.97788 -0.00035 0.00015 -0.00307 -0.00295 1.97493 A87 1.96267 0.00021 0.00123 0.00047 0.00172 1.96439 A88 1.80935 0.00011 -0.00038 0.00017 -0.00021 1.80914 A89 1.98021 0.00020 0.00002 0.00113 0.00116 1.98137 A90 1.88248 -0.00003 -0.00072 -0.00031 -0.00102 1.88146 A91 1.83472 -0.00015 -0.00054 0.00191 0.00136 1.83609 A92 2.15225 -0.00050 0.00145 -0.00017 0.00127 2.15352 A93 1.99307 0.00036 0.00192 0.00014 0.00205 1.99512 A94 2.13526 0.00014 -0.00329 -0.00057 -0.00387 2.13139 A95 2.14661 0.00033 -0.00143 -0.00095 -0.00236 2.14425 A96 2.14341 -0.00076 0.00194 -0.00009 0.00187 2.14528 A97 1.99304 0.00043 -0.00048 0.00107 0.00055 1.99359 A98 2.10213 -0.00002 0.00011 -0.00012 0.00000 2.10214 A99 2.21777 -0.00001 0.00051 -0.00009 0.00044 2.21820 A100 1.96329 0.00002 -0.00063 0.00021 -0.00044 1.96285 A101 2.15827 -0.00001 0.00028 -0.00063 -0.00037 2.15789 A102 1.99720 0.00007 -0.00083 0.00017 -0.00065 1.99654 A103 2.12768 -0.00007 0.00055 0.00045 0.00101 2.12869 A104 2.09530 -0.00005 0.00018 0.00028 0.00044 2.09574 A105 2.06498 0.00013 -0.00127 -0.00031 -0.00158 2.06339 A106 2.12283 -0.00009 0.00105 0.00002 0.00107 2.12391 D1 -2.04653 -0.00137 -0.00929 -0.05102 -0.06029 -2.10682 D2 -0.21589 0.00005 -0.01391 -0.04556 -0.05947 -0.27536 D3 2.05272 -0.00066 -0.00896 -0.04415 -0.05313 1.99958 D4 -2.84202 -0.00001 -0.04277 -0.01757 -0.06034 -2.90236 D5 1.57130 0.00022 -0.04146 -0.01641 -0.05787 1.51343 D6 -0.70700 -0.00045 -0.04714 -0.02670 -0.07383 -0.78084 D7 1.18546 -0.00161 -0.08921 -0.10334 -0.19256 0.99290 D8 2.98614 -0.00167 -0.09077 -0.10394 -0.19473 2.79142 D9 -1.03002 -0.00104 -0.08798 -0.09825 -0.18620 -1.21622 D10 -2.77745 0.00059 0.05425 0.08883 0.14310 -2.63434 D11 1.57503 0.00131 0.04990 0.08383 0.13373 1.70876 D12 -0.65664 0.00063 0.05576 0.08686 0.14261 -0.51403 D13 -0.64133 -0.00119 -0.00928 -0.00927 -0.01858 -0.65991 D14 1.28123 -0.00057 -0.01089 0.00083 -0.01005 1.27118 D15 -2.75435 -0.00045 -0.01011 -0.00411 -0.01423 -2.76857 D16 1.34062 0.00021 0.06146 0.02890 0.09037 1.43099 D17 -0.50549 -0.00049 0.05956 0.01771 0.07726 -0.42823 D18 -2.73548 -0.00017 0.05678 0.02298 0.07977 -2.65571 D19 2.86536 0.00005 0.00212 -0.00261 -0.00049 2.86487 D20 0.77623 0.00004 0.00276 -0.00044 0.00232 0.77855 D21 -1.32788 -0.00005 0.00085 -0.00318 -0.00233 -1.33021 D22 -2.69101 -0.00038 -0.01172 -0.01224 -0.02394 -2.71496 D23 -0.57951 -0.00071 -0.01165 -0.01213 -0.02380 -0.60331 D24 1.56045 -0.00079 -0.01495 -0.01266 -0.02762 1.53284 D25 -1.30054 -0.00037 0.01216 -0.01012 0.00205 -1.29849 D26 0.83873 -0.00059 0.00934 -0.01026 -0.00093 0.83780 D27 2.90883 -0.00018 0.00916 -0.01024 -0.00108 2.90774 D28 -2.52342 0.00099 0.05183 0.13430 0.18655 -2.33687 D29 -0.56446 0.00142 0.05872 0.13680 0.19514 -0.36932 D30 1.62794 0.00074 0.06186 0.12695 0.18878 1.81671 D31 -2.54833 -0.00031 -0.03359 -0.05797 -0.09220 -2.64053 D32 1.75986 0.00014 -0.03770 -0.05407 -0.09114 1.66872 D33 -0.40121 0.00043 -0.03760 -0.05138 -0.08896 -0.49016 D34 -1.15920 0.00008 0.00876 0.01159 0.02035 -1.13885 D35 3.03122 0.00006 0.01086 0.01048 0.02135 3.05257 D36 0.97147 -0.00020 0.01325 0.00986 0.02312 0.99459 D37 3.09396 -0.00017 0.00145 -0.00193 -0.00047 3.09348 D38 -1.08201 0.00007 0.00293 -0.00201 0.00091 -1.08110 D39 1.02841 -0.00014 0.00310 -0.00274 0.00036 1.02877 D40 -3.03541 -0.00010 0.01936 0.00821 0.02758 -3.00783 D41 0.03019 -0.00012 0.02031 -0.00046 0.01985 0.05003 D42 -2.36116 -0.00017 0.04977 0.04214 0.09208 -2.26908 D43 -0.13398 -0.00026 0.04892 0.03896 0.08829 -0.04568 D44 1.90672 -0.00030 0.05218 0.04196 0.09417 2.00090 D45 2.54999 0.00010 -0.05938 -0.04645 -0.10596 2.44404 D46 0.42473 -0.00010 -0.05748 -0.05148 -0.10955 0.31519 D47 -1.62682 0.00037 -0.06251 -0.05022 -0.11266 -1.73948 D48 -3.12767 -0.00071 0.00931 0.01050 0.01978 -3.10788 D49 0.98624 0.00049 0.00745 0.00919 0.01662 1.00285 D50 -1.11962 0.00009 0.01145 0.00999 0.02144 -1.09818 D51 -0.88067 -0.00001 -0.00136 -0.01343 -0.01478 -0.89545 D52 1.39407 0.00015 -0.00006 -0.01419 -0.01424 1.37984 D53 -2.91660 0.00013 -0.00035 -0.01167 -0.01200 -2.92860 D54 1.18299 -0.00034 -0.03109 -0.03114 -0.06262 1.12036 D55 -0.95598 0.00019 -0.03566 -0.03235 -0.06764 -1.02362 D56 -3.03146 -0.00007 -0.03248 -0.03185 -0.06430 -3.09576 D57 -1.81390 -0.00038 -0.03848 -0.04342 -0.08230 -1.89620 D58 2.33032 0.00014 -0.04305 -0.04464 -0.08732 2.24300 D59 0.25483 -0.00011 -0.03987 -0.04413 -0.08397 0.17086 D60 0.11510 -0.00007 0.00274 -0.00817 -0.00534 0.10977 D61 -3.04315 -0.00012 0.00513 -0.00628 -0.00105 -3.04419 D62 3.11048 -0.00005 0.01053 0.00459 0.01512 3.12559 D63 -0.04777 -0.00010 0.01292 0.00648 0.01941 -0.02837 D64 3.04300 0.00017 -0.00041 0.00860 0.00830 3.05130 D65 -0.10850 0.00016 -0.00110 0.00740 0.00639 -0.10210 D66 0.04852 0.00004 -0.00752 -0.00358 -0.01112 0.03740 D67 -3.10298 0.00003 -0.00822 -0.00478 -0.01302 -3.11600 D68 -3.12918 0.00001 -0.00720 -0.00413 -0.01128 -3.14046 D69 0.02904 0.00006 -0.00955 -0.00600 -0.01553 0.01351 D70 -0.01775 0.00009 -0.01019 -0.00279 -0.01295 -0.03070 D71 3.14046 0.00014 -0.01253 -0.00467 -0.01719 3.12327 D72 3.13582 -0.00004 0.00154 0.00034 0.00187 3.13769 D73 -0.00640 0.00004 0.00003 0.00196 0.00199 -0.00441 D74 0.02468 -0.00012 0.00455 -0.00103 0.00353 0.02822 D75 -3.11753 -0.00004 0.00304 0.00059 0.00365 -3.11388 D76 1.19332 0.00011 -0.01003 0.01683 0.00742 1.20074 D77 -3.03539 0.00044 -0.00318 0.02912 0.02537 -3.01002 D78 -0.92149 0.00025 -0.00728 0.02397 0.01665 -0.90484 D79 -3.00196 -0.00012 -0.00983 0.01380 0.00459 -2.99737 D80 -0.94748 0.00021 -0.00297 0.02609 0.02254 -0.92494 D81 1.16641 0.00001 -0.00708 0.02095 0.01382 1.18024 D82 -0.88674 -0.00017 -0.00782 0.01365 0.00644 -0.88030 D83 1.16774 0.00017 -0.00097 0.02594 0.02440 1.19214 D84 -3.00155 -0.00003 -0.00507 0.02079 0.01568 -2.98587 D85 -0.86906 0.00028 -0.01697 0.00210 -0.01487 -0.88392 D86 -3.03788 0.00030 -0.01476 0.00374 -0.01102 -3.04889 D87 1.17980 -0.00000 -0.01576 0.00107 -0.01469 1.16511 D88 1.15565 -0.00025 -0.01239 0.00022 -0.01217 1.14348 D89 -1.01317 -0.00024 -0.01017 0.00185 -0.00832 -1.02149 D90 -3.07868 -0.00053 -0.01118 -0.00082 -0.01199 -3.09067 D91 -3.00598 0.00011 -0.01445 0.00143 -0.01303 -3.01901 D92 1.10839 0.00013 -0.01224 0.00306 -0.00918 1.09921 D93 -0.95712 -0.00017 -0.01324 0.00039 -0.01285 -0.96998 D94 1.83282 -0.00089 -0.00809 -0.02034 -0.02846 1.80436 D95 -0.20610 0.00032 -0.01952 -0.01068 -0.03010 -0.23621 D96 -2.32412 0.00003 -0.01427 -0.01165 -0.02591 -2.35004 D97 -2.30251 -0.00041 -0.00483 -0.01643 -0.02130 -2.32380 D98 1.94175 0.00080 -0.01626 -0.00677 -0.02294 1.91882 D99 -0.17627 0.00051 -0.01101 -0.00774 -0.01875 -0.19501 D100 -0.24296 -0.00059 -0.00999 -0.01965 -0.02954 -0.27250 D101 -2.28188 0.00062 -0.02142 -0.00999 -0.03118 -2.31306 D102 1.88328 0.00033 -0.01617 -0.01096 -0.02699 1.85629 D103 -2.60835 0.00098 0.03890 0.05418 0.09334 -2.51500 D104 -0.52982 0.00055 0.04248 0.04211 0.08479 -0.44503 D105 1.51869 0.00058 0.04612 0.05131 0.09750 1.61618 D106 1.58415 0.00026 0.03937 0.04539 0.08482 1.66897 D107 -2.62051 -0.00017 0.04295 0.03332 0.07627 -2.54424 D108 -0.57200 -0.00013 0.04660 0.04251 0.08898 -0.48302 D109 -0.53795 0.00028 0.04371 0.04984 0.09340 -0.44455 D110 1.54058 -0.00015 0.04728 0.03777 0.08485 1.62543 D111 -2.69410 -0.00011 0.05093 0.04697 0.09755 -2.59654 D112 3.03708 -0.00005 0.01132 -0.00919 0.00214 3.03922 D113 -1.20066 0.00023 0.00743 -0.00817 -0.00075 -1.20141 D114 0.86902 0.00025 0.00696 -0.00694 0.00002 0.86904 D115 -1.06305 -0.00047 0.00957 -0.01045 -0.00089 -1.06394 D116 0.98240 -0.00018 0.00567 -0.00944 -0.00378 0.97862 D117 3.05208 -0.00016 0.00521 -0.00820 -0.00301 3.04908 D118 0.99745 -0.00029 0.01203 -0.00788 0.00415 1.00159 D119 3.04290 -0.00000 0.00813 -0.00686 0.00125 3.04415 D120 -1.17061 0.00001 0.00766 -0.00563 0.00203 -1.16858 D121 0.47522 0.00131 -0.02966 -0.03634 -0.06602 0.40921 D122 -1.56925 0.00115 -0.02549 -0.02518 -0.05080 -1.62006 D123 2.65386 0.00089 -0.03125 -0.03878 -0.06982 2.58404 D124 2.47998 -0.00016 -0.01835 -0.03022 -0.04884 2.43114 D125 0.43550 -0.00032 -0.01419 -0.01906 -0.03362 0.40188 D126 -1.62456 -0.00058 -0.01994 -0.03266 -0.05264 -1.67720 D127 -1.69977 0.00083 -0.03059 -0.02815 -0.05891 -1.75868 D128 2.53893 0.00067 -0.02643 -0.01699 -0.04369 2.49524 D129 0.47886 0.00041 -0.03219 -0.03059 -0.06271 0.41615 D130 -2.97988 -0.00022 0.00413 0.00062 0.00475 -2.97514 D131 1.20500 0.00014 0.00048 0.00339 0.00386 1.20886 D132 -0.88722 -0.00008 0.00473 0.00244 0.00717 -0.88005 D133 1.20679 -0.00023 0.00480 0.00063 0.00543 1.21222 D134 -0.89151 0.00013 0.00115 0.00340 0.00455 -0.88696 D135 -2.98373 -0.00009 0.00541 0.00245 0.00786 -2.97587 D136 -0.87000 -0.00013 0.00370 -0.00006 0.00364 -0.86636 D137 -2.96830 0.00022 0.00005 0.00271 0.00275 -2.96554 D138 1.22266 0.00000 0.00430 0.00176 0.00606 1.22873 D139 -1.22419 0.00011 -0.00747 0.00840 0.00093 -1.22326 D140 2.79308 -0.00005 -0.00940 0.00953 0.00014 2.79322 D141 0.76827 0.00003 -0.00829 0.00674 -0.00155 0.76671 D142 0.81530 0.00007 -0.00369 0.00788 0.00418 0.81949 D143 -1.45062 -0.00009 -0.00562 0.00901 0.00339 -1.44722 D144 2.80776 -0.00000 -0.00451 0.00621 0.00170 2.80946 D145 2.91618 0.00021 -0.00875 0.00845 -0.00030 2.91588 D146 0.65026 0.00005 -0.01067 0.00958 -0.00109 0.64916 D147 -1.37455 0.00013 -0.00957 0.00679 -0.00278 -1.37734 D148 0.24919 0.00023 -0.01444 -0.00052 -0.01495 0.23424 D149 -2.96757 0.00018 -0.01326 -0.00908 -0.02232 -2.98989 D150 2.52275 0.00011 -0.01307 -0.00342 -0.01650 2.50624 D151 -0.69401 0.00006 -0.01189 -0.01198 -0.02388 -0.71789 D152 -1.70765 0.00008 -0.01427 -0.00199 -0.01626 -1.72391 D153 1.35878 0.00003 -0.01309 -0.01055 -0.02363 1.33514 D154 -3.14034 -0.00001 0.00482 0.00348 0.00829 -3.13205 D155 -0.01159 0.00009 0.00029 0.00300 0.00331 -0.00828 D156 0.00193 -0.00010 0.00644 0.00173 0.00816 0.01009 D157 3.13067 -0.00000 0.00192 0.00125 0.00318 3.13386 D158 -0.02337 0.00006 -0.00298 -0.00088 -0.00384 -0.02721 D159 3.13150 -0.00004 0.00171 -0.00038 0.00134 3.13284 D160 3.12885 0.00007 -0.00222 0.00040 -0.00178 3.12706 D161 0.00054 -0.00003 0.00246 0.00090 0.00339 0.00393 Item Value Threshold Converged? Maximum Force 0.002718 0.002500 NO RMS Force 0.000590 0.001667 YES Maximum Displacement 0.760991 0.010000 NO RMS Displacement 0.218932 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.113002 -1.044449 -2.015247 2 15 0 -2.165631 -2.298690 -0.379418 3 8 0 -1.437044 -0.987807 -1.042385 4 8 0 0.883896 -0.149139 -1.149491 5 8 0 -3.677217 -1.765475 -0.270566 6 8 0 0.483906 -2.513828 -1.790503 7 8 0 -1.609834 -2.413177 1.100875 8 8 0 -3.054366 -0.445450 2.274621 9 8 0 4.474763 3.828734 0.068382 10 8 0 3.381899 3.309809 -2.255274 11 8 0 -4.214126 2.420455 0.258108 12 8 0 -5.341450 0.715701 3.190950 13 8 0 -6.826494 0.408543 -1.417600 14 8 0 3.132703 0.911153 0.329283 15 8 0 -5.457950 -0.757135 0.552773 16 8 0 -0.398559 -0.594560 -3.390500 17 8 0 -2.020885 -3.513179 -1.204373 18 8 0 -7.431650 2.165502 -0.157206 19 8 0 5.455862 -0.251226 -1.115115 20 8 0 7.754837 -2.628782 2.043411 21 7 0 5.325288 0.479146 1.069843 22 7 0 6.588830 -1.403730 0.503238 23 6 0 2.103338 0.331181 -1.764427 24 6 0 -4.153266 -0.478303 0.057879 25 6 0 4.344865 1.519550 0.727633 26 6 0 2.665077 1.446492 -0.908644 27 6 0 -3.325941 0.307744 1.093241 28 6 0 4.770256 2.519380 -0.374939 29 6 0 3.861739 2.147582 -1.575617 30 6 0 -4.069635 1.620587 1.419302 31 6 0 -5.497444 1.324036 1.905125 32 6 0 -6.239403 0.380327 0.941041 33 6 0 -6.871008 1.105930 -0.268007 34 6 0 5.765127 -0.389581 0.059220 35 6 0 7.023450 -1.680309 1.820974 36 6 0 5.686740 0.270864 2.388333 37 6 0 6.500229 -0.727091 2.791561 38 1 0 -0.166951 -3.221092 -1.985534 39 1 0 -2.077768 -1.809911 1.751401 40 1 0 -3.877057 -0.493393 2.802797 41 1 0 4.037889 4.267330 -0.688289 42 1 0 3.964607 3.490609 -3.007556 43 1 0 -3.336732 2.704101 -0.044183 44 1 0 -6.217379 0.543625 3.570555 45 1 0 -6.426359 -0.465813 -1.227713 46 1 0 6.901055 -2.049694 -0.215398 47 1 0 1.880957 0.713538 -2.766082 48 1 0 2.824233 -0.490626 -1.823104 49 1 0 -4.211986 0.114228 -0.863027 50 1 0 4.195912 2.090564 1.649393 51 1 0 1.880458 2.194362 -0.721833 52 1 0 -2.351097 0.547245 0.656625 53 1 0 5.836719 2.417220 -0.605299 54 1 0 4.391699 1.477045 -2.250924 55 1 0 -3.535710 2.140974 2.225212 56 1 0 -6.056842 2.263267 1.966897 57 1 0 -7.084164 -0.059537 1.486026 58 1 0 5.268941 0.989909 3.086938 59 1 0 6.769196 -0.856263 3.832316 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1578316 0.0384928 0.0373310 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 4993.0603243384 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.21415938 A.U. after 16 cycles Convg = 0.3681D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006699070 RMS 0.001008381 Step number 27 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.19D+00 RLast= 7.51D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00170 0.00266 0.00415 0.00479 0.00681 Eigenvalues --- 0.00861 0.00969 0.00990 0.01146 0.01327 Eigenvalues --- 0.01342 0.01389 0.01440 0.01499 0.02032 Eigenvalues --- 0.02361 0.02485 0.02594 0.02638 0.02668 Eigenvalues --- 0.02728 0.02756 0.02799 0.02882 0.02908 Eigenvalues --- 0.03251 0.03376 0.03414 0.03611 0.03745 Eigenvalues --- 0.04167 0.04284 0.04443 0.04810 0.04875 Eigenvalues --- 0.04995 0.05096 0.05194 0.05265 0.05359 Eigenvalues --- 0.05444 0.05468 0.05519 0.05628 0.05716 Eigenvalues --- 0.05814 0.05831 0.05929 0.06286 0.06290 Eigenvalues --- 0.06535 0.06697 0.07029 0.07141 0.07235 Eigenvalues --- 0.07554 0.07648 0.08182 0.08578 0.08794 Eigenvalues --- 0.10483 0.10857 0.11424 0.11564 0.12550 Eigenvalues --- 0.13467 0.13829 0.14202 0.14413 0.14819 Eigenvalues --- 0.15256 0.15635 0.15754 0.15871 0.15996 Eigenvalues --- 0.16002 0.16029 0.16041 0.16057 0.16157 Eigenvalues --- 0.16184 0.16306 0.16409 0.16504 0.17028 Eigenvalues --- 0.17416 0.17846 0.18377 0.18679 0.19820 Eigenvalues --- 0.20345 0.20813 0.21470 0.21478 0.21966 Eigenvalues --- 0.22158 0.22416 0.23104 0.23666 0.24078 Eigenvalues --- 0.24471 0.24652 0.24863 0.24980 0.25139 Eigenvalues --- 0.25389 0.25549 0.26013 0.26602 0.26958 Eigenvalues --- 0.27383 0.27680 0.27959 0.28337 0.29111 Eigenvalues --- 0.30351 0.33629 0.33913 0.33986 0.34075 Eigenvalues --- 0.34286 0.34327 0.34422 0.34434 0.34450 Eigenvalues --- 0.34543 0.34913 0.36572 0.37439 0.37585 Eigenvalues --- 0.38210 0.38637 0.39202 0.41202 0.41343 Eigenvalues --- 0.41632 0.41824 0.42606 0.45785 0.48497 Eigenvalues --- 0.48695 0.49929 0.51189 0.51253 0.51332 Eigenvalues --- 0.51421 0.51571 0.51792 0.53454 0.55236 Eigenvalues --- 0.56539 0.57343 0.61036 0.61995 0.63167 Eigenvalues --- 0.67173 0.73636 0.77176 0.79052 0.88324 Eigenvalues --- 0.92126 0.92922 0.93128 0.94304 0.94770 Eigenvalues --- 0.96136 0.97572 0.97916 1.00543 1.02475 Eigenvalues --- 1.189281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.930 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.12565 -0.12565 Cosine: 0.930 > 0.500 Length: 1.075 GDIIS step was calculated using 2 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.09600255 RMS(Int)= 0.00155621 Iteration 2 RMS(Cart)= 0.00514864 RMS(Int)= 0.00006843 Iteration 3 RMS(Cart)= 0.00000885 RMS(Int)= 0.00006817 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006817 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10672 0.00428 0.00127 0.01012 0.01139 3.11811 R2 3.01464 0.00300 -0.00054 0.00235 0.00181 3.01645 R3 3.02703 -0.00055 -0.00098 -0.00181 -0.00279 3.02424 R4 2.78711 -0.00106 0.00005 -0.00010 -0.00004 2.78707 R5 3.09868 0.00152 -0.00145 -0.00151 -0.00297 3.09571 R6 3.03597 0.00124 -0.00082 0.00046 -0.00036 3.03561 R7 2.99585 -0.00126 -0.00039 0.00014 -0.00025 2.99560 R8 2.78790 0.00064 0.00073 0.00338 0.00411 2.79201 R9 2.73579 0.00028 -0.00004 0.00087 0.00083 2.73663 R10 2.66666 0.00122 -0.00027 0.00405 0.00378 2.67044 R11 1.85335 0.00143 0.00075 0.00538 0.00613 1.85948 R12 1.89546 -0.00670 0.00119 -0.00309 -0.00190 1.89356 R13 2.69689 -0.00140 0.00021 -0.00100 -0.00079 2.69610 R14 1.84970 0.00021 -0.00005 0.00059 0.00054 1.85024 R15 2.67131 -0.00074 -0.00085 -0.00239 -0.00324 2.66808 R16 1.84747 -0.00041 0.00034 0.00176 0.00210 1.84957 R17 2.70102 0.00000 0.00040 0.00277 0.00316 2.70419 R18 1.83037 0.00096 0.00011 0.00166 0.00177 1.83214 R19 2.67851 0.00033 -0.00008 -0.00039 -0.00046 2.67805 R20 1.83377 -0.00002 0.00004 -0.00018 -0.00014 1.83363 R21 2.70419 0.00120 -0.00055 0.00148 0.00094 2.70513 R22 1.83309 0.00016 0.00001 0.00004 0.00005 1.83315 R23 2.54229 -0.00037 0.00007 0.00097 0.00104 2.54333 R24 1.85219 -0.00193 0.00018 -0.00033 -0.00015 1.85204 R25 2.67125 -0.00033 -0.00107 -0.00269 -0.00378 2.66747 R26 2.69756 0.00130 -0.00016 0.00175 0.00151 2.69907 R27 2.68904 0.00115 -0.00051 0.00150 0.00099 2.69003 R28 2.70913 -0.00121 0.00029 -0.00232 -0.00203 2.70710 R29 2.27497 0.00043 -0.00009 0.00003 -0.00006 2.27491 R30 2.30968 0.00108 0.00002 0.00133 0.00135 2.31104 R31 2.30206 0.00005 -0.00004 0.00001 -0.00004 2.30202 R32 2.77782 0.00104 0.00089 0.00438 0.00528 2.78310 R33 2.65202 -0.00186 0.00010 -0.00189 -0.00178 2.65024 R34 2.61332 -0.00038 -0.00027 -0.00094 -0.00120 2.61212 R35 2.60764 -0.00114 0.00001 -0.00067 -0.00067 2.60698 R36 2.67369 -0.00037 0.00010 0.00104 0.00114 2.67483 R37 1.91897 -0.00093 0.00014 -0.00010 0.00004 1.91901 R38 2.86082 0.00064 0.00045 0.00231 0.00276 2.86358 R39 2.06920 0.00010 0.00008 0.00035 0.00044 2.06963 R40 2.06880 -0.00064 -0.00007 -0.00171 -0.00177 2.06702 R41 2.91184 -0.00265 0.00016 -0.00070 -0.00054 2.91130 R42 2.07234 0.00003 0.00002 -0.00011 -0.00009 2.07225 R43 2.92528 -0.00098 0.00037 -0.00067 -0.00022 2.92507 R44 2.06827 0.00017 -0.00000 -0.00012 -0.00012 2.06814 R45 2.90820 -0.00003 0.00029 0.00068 0.00093 2.90913 R46 2.07856 -0.00068 -0.00005 -0.00106 -0.00111 2.07744 R47 2.91714 0.00037 -0.00028 0.00133 0.00105 2.91819 R48 2.06864 -0.00039 0.00012 0.00034 0.00045 2.06909 R49 2.93076 0.00077 0.00010 0.00412 0.00429 2.93505 R50 2.07082 0.00085 0.00023 0.00103 0.00126 2.07208 R51 2.05843 0.00047 -0.00030 0.00051 0.00021 2.05863 R52 2.90465 -0.00026 0.00027 -0.00136 -0.00109 2.90356 R53 2.07472 0.00004 0.00001 0.00026 0.00026 2.07498 R54 2.90953 -0.00032 0.00028 -0.00128 -0.00099 2.90854 R55 2.06914 -0.00009 0.00009 -0.00017 -0.00007 2.06907 R56 2.91975 -0.00047 -0.00003 -0.00044 -0.00047 2.91928 R57 2.07363 0.00024 -0.00009 0.00037 0.00028 2.07392 R58 2.75435 -0.00167 0.00023 -0.00073 -0.00051 2.75384 R59 2.54957 -0.00006 0.00006 0.00027 0.00033 2.54990 R60 2.05245 -0.00102 0.00018 -0.00014 0.00003 2.05248 R61 2.04597 -0.00075 0.00011 -0.00003 0.00007 2.04605 A1 1.73432 -0.00059 -0.00025 -0.00239 -0.00266 1.73166 A2 1.82213 0.00041 -0.00028 0.00198 0.00169 1.82382 A3 1.96638 0.00034 -0.00117 -0.00185 -0.00304 1.96334 A4 1.77809 0.00268 0.00023 0.00939 0.00962 1.78771 A5 2.04411 -0.00114 -0.00013 -0.00551 -0.00567 2.03844 A6 2.07463 -0.00136 0.00142 -0.00075 0.00067 2.07530 A7 1.75191 0.00249 0.00113 0.01023 0.01135 1.76326 A8 1.85405 -0.00029 0.00042 -0.00271 -0.00230 1.85175 A9 1.96973 -0.00068 -0.00095 -0.00045 -0.00140 1.96834 A10 1.86561 -0.00354 0.00058 -0.00103 -0.00046 1.86515 A11 1.98605 -0.00006 -0.00026 -0.00492 -0.00518 1.98087 A12 2.01339 0.00199 -0.00061 0.00018 -0.00044 2.01295 A13 2.17677 0.00381 -0.00170 0.00925 0.00755 2.18432 A14 2.07379 -0.00007 0.00039 -0.00272 -0.00233 2.07147 A15 2.25999 -0.00473 -0.00133 -0.00046 -0.00179 2.25820 A16 1.96743 -0.00206 0.00058 -0.01069 -0.01011 1.95732 A17 1.98078 -0.00337 0.00169 -0.00606 -0.00437 1.97641 A18 1.88872 -0.00205 0.00035 -0.00063 -0.00028 1.88844 A19 1.84027 -0.00081 -0.00008 -0.00486 -0.00493 1.83534 A20 1.89561 -0.00061 -0.00022 -0.00117 -0.00140 1.89422 A21 1.90497 -0.00019 0.00032 -0.00098 -0.00066 1.90430 A22 1.90563 -0.00022 -0.00007 0.00154 0.00147 1.90710 A23 1.88640 -0.00008 -0.00006 -0.00029 -0.00035 1.88606 A24 1.94323 0.00084 0.00134 0.00431 0.00486 1.94809 A25 2.02473 -0.00023 -0.00081 0.00458 0.00376 2.02848 A26 2.07090 0.00229 -0.00092 0.00342 0.00245 2.07335 A27 2.09773 -0.00189 0.00110 -0.00199 -0.00094 2.09679 A28 2.10765 -0.00038 0.00011 0.00017 0.00025 2.10790 A29 2.24813 -0.00020 -0.00007 -0.00026 -0.00033 2.24780 A30 2.00792 0.00017 0.00011 0.00055 0.00066 2.00857 A31 2.02674 0.00003 -0.00004 -0.00015 -0.00019 2.02655 A32 1.89322 0.00087 -0.00035 0.00301 0.00266 1.89588 A33 1.91065 -0.00052 -0.00008 -0.00188 -0.00196 1.90869 A34 1.90538 -0.00017 0.00037 -0.00128 -0.00091 1.90447 A35 1.91263 0.00007 -0.00008 0.00066 0.00058 1.91321 A36 1.91665 -0.00025 -0.00020 -0.00020 -0.00040 1.91625 A37 1.92499 0.00001 0.00033 -0.00028 0.00005 1.92504 A38 1.78393 0.00100 0.00024 -0.00262 -0.00237 1.78156 A39 2.02704 -0.00446 0.00033 -0.00196 -0.00162 2.02542 A40 1.89174 0.00213 -0.00004 -0.00050 -0.00055 1.89119 A41 1.93751 0.00065 -0.00027 0.00331 0.00303 1.94054 A42 1.92713 -0.00016 0.00032 0.00037 0.00069 1.92781 A43 1.89376 0.00093 -0.00051 0.00123 0.00072 1.89447 A44 1.91020 0.00068 0.00102 0.00717 0.00830 1.91850 A45 1.88906 -0.00080 0.00052 0.00066 0.00090 1.88996 A46 1.92322 0.00003 -0.00037 -0.00596 -0.00624 1.91699 A47 2.02603 0.00013 -0.00121 -0.00221 -0.00329 2.02274 A48 1.83793 -0.00041 -0.00053 -0.00223 -0.00281 1.83512 A49 1.87579 0.00038 0.00053 0.00192 0.00247 1.87825 A50 1.91292 0.00105 0.00010 0.00564 0.00588 1.91880 A51 1.86707 -0.00045 0.00212 0.00174 0.00347 1.87055 A52 1.91918 -0.00060 -0.00084 -0.00550 -0.00624 1.91294 A53 1.95968 0.00002 -0.00073 -0.00159 -0.00215 1.95754 A54 1.90947 -0.00011 -0.00031 -0.00101 -0.00140 1.90807 A55 1.89498 0.00006 -0.00032 0.00056 0.00028 1.89526 A56 1.97052 -0.00113 -0.00011 0.00144 0.00133 1.97185 A57 1.94515 0.00161 -0.00028 0.00231 0.00204 1.94719 A58 1.85061 -0.00039 -0.00017 0.00012 -0.00005 1.85056 A59 1.89347 -0.00066 -0.00006 -0.00148 -0.00155 1.89192 A60 1.89837 0.00028 0.00046 -0.00246 -0.00199 1.89638 A61 1.90414 0.00032 0.00020 -0.00006 0.00014 1.90428 A62 1.89383 -0.00201 0.00200 0.00003 0.00205 1.89588 A63 1.92026 0.00037 -0.00072 0.00282 0.00213 1.92239 A64 1.93447 0.00065 -0.00021 -0.00187 -0.00212 1.93235 A65 1.80863 0.00117 0.00032 -0.00115 -0.00102 1.80761 A66 1.93580 0.00032 -0.00118 0.00107 -0.00001 1.93579 A67 1.96601 -0.00055 -0.00009 -0.00077 -0.00079 1.96522 A68 1.89175 0.00037 -0.00190 -0.00024 -0.00198 1.88977 A69 1.94966 0.00035 -0.00069 0.00126 0.00066 1.95032 A70 1.94882 -0.00072 -0.00013 -0.00749 -0.00769 1.94113 A71 1.80205 -0.00050 0.00112 0.00245 0.00321 1.80525 A72 1.94611 0.00011 0.00144 -0.00099 0.00045 1.94656 A73 1.92041 0.00043 0.00026 0.00573 0.00609 1.92649 A74 1.93478 0.00007 0.00009 0.00150 0.00159 1.93637 A75 1.84743 0.00035 -0.00036 0.00144 0.00108 1.84851 A76 1.96434 -0.00023 0.00006 -0.00064 -0.00058 1.96376 A77 1.92858 -0.00017 0.00003 0.00031 0.00034 1.92892 A78 1.90061 -0.00018 0.00018 -0.00185 -0.00166 1.89894 A79 1.88723 0.00016 -0.00003 -0.00071 -0.00073 1.88650 A80 1.83875 -0.00049 0.00038 -0.00291 -0.00253 1.83622 A81 1.93329 -0.00038 -0.00010 -0.00108 -0.00118 1.93211 A82 1.94944 0.00026 0.00025 0.00048 0.00072 1.95016 A83 1.94764 0.00079 -0.00000 0.00069 0.00068 1.94832 A84 1.90383 -0.00006 -0.00039 0.00185 0.00147 1.90530 A85 1.89114 -0.00010 -0.00013 0.00095 0.00082 1.89197 A86 1.97493 -0.00092 -0.00037 -0.00070 -0.00109 1.97384 A87 1.96439 0.00062 0.00022 0.00056 0.00078 1.96517 A88 1.80914 0.00020 -0.00003 0.00030 0.00027 1.80942 A89 1.98137 0.00044 0.00015 0.00127 0.00142 1.98279 A90 1.88146 0.00008 -0.00013 -0.00040 -0.00052 1.88094 A91 1.83609 -0.00043 0.00017 -0.00124 -0.00107 1.83502 A92 2.15352 -0.00088 0.00016 -0.00025 -0.00010 2.15343 A93 1.99512 0.00052 0.00026 -0.00023 0.00002 1.99514 A94 2.13139 0.00039 -0.00049 0.00088 0.00039 2.13178 A95 2.14425 0.00073 -0.00030 0.00075 0.00044 2.14469 A96 2.14528 -0.00129 0.00023 -0.00134 -0.00113 2.14415 A97 1.99359 0.00056 0.00007 0.00048 0.00054 1.99413 A98 2.10214 -0.00001 0.00000 0.00004 0.00004 2.10218 A99 2.21820 -0.00009 0.00005 0.00029 0.00034 2.21855 A100 1.96285 0.00010 -0.00006 -0.00033 -0.00039 1.96246 A101 2.15789 0.00013 -0.00005 0.00030 0.00026 2.15815 A102 1.99654 0.00016 -0.00008 0.00007 -0.00002 1.99653 A103 2.12869 -0.00029 0.00013 -0.00034 -0.00021 2.12847 A104 2.09574 -0.00020 0.00006 -0.00017 -0.00012 2.09563 A105 2.06339 0.00034 -0.00020 0.00064 0.00044 2.06384 A106 2.12391 -0.00013 0.00013 -0.00043 -0.00030 2.12361 D1 -2.10682 -0.00207 -0.00758 -0.04319 -0.05075 -2.15758 D2 -0.27536 0.00069 -0.00747 -0.03350 -0.04097 -0.31634 D3 1.99958 -0.00051 -0.00668 -0.03424 -0.04092 1.95867 D4 -2.90236 0.00053 -0.00758 -0.01646 -0.02406 -2.92641 D5 1.51343 -0.00038 -0.00727 -0.02011 -0.02739 1.48605 D6 -0.78084 -0.00005 -0.00928 -0.02323 -0.03248 -0.81332 D7 0.99290 -0.00116 -0.02420 -0.08403 -0.10823 0.88467 D8 2.79142 -0.00084 -0.02447 -0.08310 -0.10757 2.68384 D9 -1.21622 -0.00099 -0.02340 -0.08270 -0.10609 -1.32230 D10 -2.63434 -0.00049 0.01798 0.08056 0.09854 -2.53580 D11 1.70876 0.00249 0.01680 0.07860 0.09540 1.80416 D12 -0.51403 0.00063 0.01792 0.08073 0.09865 -0.41538 D13 -0.65991 -0.00109 -0.00233 -0.00127 -0.00361 -0.66352 D14 1.27118 -0.00153 -0.00126 -0.00052 -0.00178 1.26940 D15 -2.76857 -0.00180 -0.00179 -0.00475 -0.00653 -2.77510 D16 1.43099 -0.00026 0.01135 0.02062 0.03198 1.46297 D17 -0.42823 -0.00153 0.00971 0.01070 0.02041 -0.40783 D18 -2.65571 0.00000 0.01002 0.01800 0.02802 -2.62769 D19 2.86487 0.00009 -0.00006 -0.00246 -0.00252 2.86235 D20 0.77855 -0.00022 0.00029 -0.00396 -0.00366 0.77489 D21 -1.33021 0.00019 -0.00029 -0.00166 -0.00196 -1.33217 D22 -2.71496 0.00070 -0.00301 -0.01021 -0.01321 -2.72817 D23 -0.60331 -0.00024 -0.00299 -0.00900 -0.01200 -0.61531 D24 1.53284 -0.00047 -0.00347 -0.00916 -0.01263 1.52021 D25 -1.29849 -0.00032 0.00026 -0.00827 -0.00801 -1.30650 D26 0.83780 -0.00080 -0.00012 -0.00741 -0.00753 0.83028 D27 2.90774 0.00023 -0.00014 -0.00615 -0.00629 2.90146 D28 -2.33687 0.00001 0.02344 0.10859 0.13213 -2.20474 D29 -0.36932 0.00051 0.02452 0.10870 0.13313 -0.23619 D30 1.81671 0.00053 0.02372 0.10841 0.13213 1.94884 D31 -2.64053 0.00014 -0.01159 -0.03259 -0.04432 -2.68484 D32 1.66872 0.00034 -0.01145 -0.03607 -0.04738 1.62134 D33 -0.49016 0.00006 -0.01118 -0.03893 -0.05011 -0.54027 D34 -1.13885 0.00005 0.00256 0.00849 0.01104 -1.12781 D35 3.05257 -0.00000 0.00268 0.00643 0.00911 3.06167 D36 0.99459 -0.00029 0.00290 0.00674 0.00964 1.00423 D37 3.09348 -0.00034 -0.00006 -0.00774 -0.00780 3.08568 D38 -1.08110 0.00011 0.00011 -0.00926 -0.00915 -1.09025 D39 1.02877 -0.00011 0.00004 -0.00847 -0.00843 1.02034 D40 -3.00783 -0.00057 0.00347 -0.00422 -0.00076 -3.00859 D41 0.05003 -0.00017 0.00249 0.00100 0.00350 0.05353 D42 -2.26908 -0.00010 0.01157 0.02964 0.04124 -2.22784 D43 -0.04568 -0.00002 0.01109 0.03221 0.04342 -0.00226 D44 2.00090 -0.00002 0.01183 0.03157 0.04342 2.04432 D45 2.44404 0.00012 -0.01331 -0.03135 -0.04468 2.39936 D46 0.31519 -0.00023 -0.01376 -0.03377 -0.04767 0.26752 D47 -1.73948 0.00027 -0.01416 -0.03249 -0.04663 -1.78611 D48 -3.10788 -0.00307 0.00249 -0.01151 -0.00904 -3.11692 D49 1.00285 0.00130 0.00209 -0.00932 -0.00724 0.99561 D50 -1.09818 -0.00019 0.00269 -0.01328 -0.01059 -1.10877 D51 -0.89545 0.00008 -0.00186 0.00798 0.00613 -0.88932 D52 1.37984 0.00044 -0.00179 0.00966 0.00787 1.38771 D53 -2.92860 0.00032 -0.00151 0.00862 0.00711 -2.92149 D54 1.12036 0.00026 -0.00787 0.01133 0.00336 1.12372 D55 -1.02362 0.00068 -0.00850 0.00626 -0.00214 -1.02577 D56 -3.09576 0.00041 -0.00808 0.00672 -0.00135 -3.09711 D57 -1.89620 0.00011 -0.01034 -0.00317 -0.01362 -1.90982 D58 2.24300 0.00053 -0.01097 -0.00824 -0.01912 2.22388 D59 0.17086 0.00027 -0.01055 -0.00778 -0.01833 0.15253 D60 0.10977 0.00021 -0.00067 0.00237 0.00170 0.11147 D61 -3.04419 -0.00013 -0.00013 -0.00749 -0.00762 -3.05182 D62 3.12559 0.00025 0.00190 0.01680 0.01870 -3.13889 D63 -0.02837 -0.00010 0.00244 0.00694 0.00938 -0.01899 D64 3.05130 0.00026 0.00104 0.00718 0.00822 3.05953 D65 -0.10210 0.00035 0.00080 0.01042 0.01122 -0.09088 D66 0.03740 -0.00007 -0.00140 -0.00786 -0.00925 0.02815 D67 -3.11600 0.00001 -0.00164 -0.00462 -0.00625 -3.12225 D68 -3.14046 -0.00018 -0.00142 -0.01260 -0.01402 3.12871 D69 0.01351 0.00015 -0.00195 -0.00276 -0.00471 0.00880 D70 -0.03070 0.00001 -0.00163 -0.00657 -0.00819 -0.03889 D71 3.12327 0.00034 -0.00216 0.00328 0.00112 3.12439 D72 3.13769 -0.00005 0.00024 0.00140 0.00163 3.13932 D73 -0.00441 -0.00003 0.00025 -0.00097 -0.00072 -0.00513 D74 0.02822 -0.00025 0.00044 -0.00471 -0.00426 0.02396 D75 -3.11388 -0.00022 0.00046 -0.00707 -0.00661 -3.12050 D76 1.20074 -0.00008 0.00093 -0.04904 -0.04797 1.15277 D77 -3.01002 0.00006 0.00319 -0.04413 -0.04107 -3.05109 D78 -0.90484 0.00007 0.00209 -0.04515 -0.04306 -0.94791 D79 -2.99737 -0.00015 0.00058 -0.04913 -0.04842 -3.04579 D80 -0.92494 -0.00000 0.00283 -0.04422 -0.04152 -0.96646 D81 1.18024 0.00001 0.00174 -0.04524 -0.04351 1.13673 D82 -0.88030 -0.00025 0.00081 -0.04918 -0.04823 -0.92853 D83 1.19214 -0.00010 0.00307 -0.04427 -0.04133 1.15080 D84 -2.98587 -0.00009 0.00197 -0.04529 -0.04333 -3.02920 D85 -0.88392 0.00149 -0.00187 0.01211 0.01024 -0.87369 D86 -3.04889 0.00068 -0.00138 0.00923 0.00784 -3.04105 D87 1.16511 0.00051 -0.00185 0.01152 0.00968 1.17479 D88 1.14348 0.00028 -0.00153 0.00984 0.00830 1.15178 D89 -1.02149 -0.00053 -0.00105 0.00696 0.00591 -1.01558 D90 -3.09067 -0.00070 -0.00151 0.00925 0.00774 -3.08293 D91 -3.01901 0.00110 -0.00164 0.01318 0.01154 -3.00747 D92 1.09921 0.00029 -0.00115 0.01030 0.00914 1.10835 D93 -0.96998 0.00012 -0.00161 0.01260 0.01098 -0.95900 D94 1.80436 0.00036 -0.00358 -0.01428 -0.01788 1.78648 D95 -0.23621 0.00024 -0.00378 -0.01696 -0.02072 -0.25692 D96 -2.35004 0.00004 -0.00326 -0.01591 -0.01917 -2.36920 D97 -2.32380 0.00071 -0.00268 -0.00583 -0.00852 -2.33233 D98 1.91882 0.00059 -0.00288 -0.00851 -0.01136 1.90745 D99 -0.19501 0.00039 -0.00236 -0.00746 -0.00981 -0.20483 D100 -0.27250 0.00054 -0.00371 -0.00865 -0.01234 -0.28483 D101 -2.31306 0.00043 -0.00392 -0.01132 -0.01517 -2.32823 D102 1.85629 0.00022 -0.00339 -0.01027 -0.01362 1.84267 D103 -2.51500 0.00047 0.01173 0.01888 0.03065 -2.48435 D104 -0.44503 0.00078 0.01065 0.02146 0.03214 -0.41289 D105 1.61618 0.00105 0.01225 0.02914 0.04138 1.65757 D106 1.66897 -0.00054 0.01066 0.01174 0.02240 1.69138 D107 -2.54424 -0.00023 0.00958 0.01432 0.02389 -2.52034 D108 -0.48302 0.00004 0.01118 0.02199 0.03313 -0.44989 D109 -0.44455 -0.00045 0.01174 0.01364 0.02534 -0.41921 D110 1.62543 -0.00014 0.01066 0.01622 0.02683 1.65226 D111 -2.59654 0.00013 0.01226 0.02389 0.03607 -2.56047 D112 3.03922 0.00015 0.00027 -0.00441 -0.00414 3.03508 D113 -1.20141 0.00052 -0.00009 -0.00152 -0.00161 -1.20303 D114 0.86904 0.00051 0.00000 -0.00333 -0.00332 0.86572 D115 -1.06394 -0.00066 -0.00011 -0.00205 -0.00216 -1.06610 D116 0.97862 -0.00029 -0.00047 0.00084 0.00036 0.97898 D117 3.04908 -0.00030 -0.00038 -0.00097 -0.00135 3.04773 D118 1.00159 -0.00052 0.00052 -0.00587 -0.00536 0.99624 D119 3.04415 -0.00015 0.00016 -0.00298 -0.00283 3.04132 D120 -1.16858 -0.00016 0.00025 -0.00480 -0.00454 -1.17312 D121 0.40921 0.00158 -0.00830 -0.00150 -0.00980 0.39941 D122 -1.62006 0.00126 -0.00638 -0.00317 -0.00959 -1.62964 D123 2.58404 0.00121 -0.00877 -0.00607 -0.01481 2.56924 D124 2.43114 0.00004 -0.00614 -0.00080 -0.00701 2.42413 D125 0.40188 -0.00028 -0.00422 -0.00247 -0.00680 0.39508 D126 -1.67720 -0.00033 -0.00661 -0.00537 -0.01202 -1.68922 D127 -1.75868 0.00086 -0.00740 -0.00062 -0.00806 -1.76675 D128 2.49524 0.00054 -0.00549 -0.00229 -0.00785 2.48739 D129 0.41615 0.00049 -0.00788 -0.00520 -0.01307 0.40308 D130 -2.97514 -0.00006 0.00060 -0.00502 -0.00443 -2.97956 D131 1.20886 0.00026 0.00049 -0.00230 -0.00181 1.20705 D132 -0.88005 -0.00006 0.00090 -0.00513 -0.00423 -0.88428 D133 1.21222 -0.00027 0.00068 -0.00785 -0.00717 1.20506 D134 -0.88696 0.00005 0.00057 -0.00513 -0.00456 -0.89151 D135 -2.97587 -0.00027 0.00099 -0.00796 -0.00697 -2.98284 D136 -0.86636 -0.00005 0.00046 -0.00535 -0.00490 -0.87126 D137 -2.96554 0.00027 0.00035 -0.00263 -0.00229 -2.96783 D138 1.22873 -0.00006 0.00076 -0.00546 -0.00470 1.22403 D139 -1.22326 0.00044 0.00012 0.00349 0.00361 -1.21964 D140 2.79322 -0.00001 0.00002 0.00217 0.00219 2.79540 D141 0.76671 0.00022 -0.00019 0.00323 0.00303 0.76975 D142 0.81949 0.00009 0.00053 -0.00038 0.00014 0.81963 D143 -1.44722 -0.00036 0.00043 -0.00171 -0.00128 -1.44851 D144 2.80946 -0.00013 0.00021 -0.00065 -0.00044 2.80902 D145 2.91588 0.00043 -0.00004 0.00296 0.00292 2.91880 D146 0.64916 -0.00002 -0.00014 0.00163 0.00150 0.65066 D147 -1.37734 0.00021 -0.00035 0.00269 0.00234 -1.37500 D148 0.23424 0.00033 -0.00188 0.00139 -0.00049 0.23375 D149 -2.98989 0.00066 -0.00280 0.00648 0.00368 -2.98621 D150 2.50624 0.00000 -0.00207 0.00206 -0.00002 2.50623 D151 -0.71789 0.00033 -0.00300 0.00716 0.00415 -0.71374 D152 -1.72391 0.00006 -0.00204 0.00147 -0.00057 -1.72448 D153 1.33514 0.00038 -0.00297 0.00657 0.00360 1.33874 D154 -3.13205 -0.00012 0.00104 -0.00192 -0.00088 -3.13293 D155 -0.00828 0.00006 0.00042 0.00067 0.00108 -0.00720 D156 0.01009 -0.00015 0.00103 0.00064 0.00166 0.01176 D157 3.13386 0.00003 0.00040 0.00323 0.00362 3.13748 D158 -0.02721 0.00020 -0.00048 0.00368 0.00320 -0.02401 D159 3.13284 0.00001 0.00017 0.00100 0.00116 3.13401 D160 3.12706 0.00010 -0.00022 0.00020 -0.00002 3.12704 D161 0.00393 -0.00009 0.00043 -0.00249 -0.00206 0.00187 Item Value Threshold Converged? Maximum Force 0.006699 0.002500 NO RMS Force 0.001008 0.001667 YES Maximum Displacement 0.375153 0.010000 NO RMS Displacement 0.092821 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.079873 -0.690561 -2.074036 2 15 0 -2.124068 -2.190185 -0.627934 3 8 0 -1.376913 -0.797727 -1.059732 4 8 0 0.935867 0.075672 -1.110123 5 8 0 -3.649001 -1.698162 -0.514199 6 8 0 0.526661 -2.171171 -2.106581 7 8 0 -1.634115 -2.513557 0.844563 8 8 0 -3.176744 -0.781692 2.228264 9 8 0 4.652918 3.786249 0.576885 10 8 0 3.517218 3.621831 -1.781743 11 8 0 -4.291624 2.353817 0.627608 12 8 0 -5.530567 0.186643 3.185393 13 8 0 -6.781586 0.608605 -1.482734 14 8 0 3.164936 0.941317 0.486073 15 8 0 -5.489408 -0.840150 0.347026 16 8 0 -0.413899 -0.028804 -3.349065 17 8 0 -1.926752 -3.274227 -1.612224 18 8 0 -7.480197 2.136072 0.008012 19 8 0 5.417347 -0.147427 -1.147839 20 8 0 7.653256 -3.012006 1.628927 21 7 0 5.347055 0.293507 1.116092 22 7 0 6.514324 -1.552086 0.284892 23 6 0 2.146549 0.632287 -1.677218 24 6 0 -4.162996 -0.477634 -0.021169 25 6 0 4.415432 1.419441 0.933480 26 6 0 2.731459 1.623513 -0.691513 27 6 0 -3.405589 0.144466 1.167425 28 6 0 4.883388 2.534045 -0.033268 29 6 0 3.954701 2.360706 -1.266074 30 6 0 -4.192530 1.381073 1.653422 31 6 0 -5.636660 0.994982 2.008745 32 6 0 -6.311110 0.210843 0.868930 33 6 0 -6.896924 1.112635 -0.240145 34 6 0 5.730651 -0.454725 -0.006344 35 6 0 6.961473 -2.012713 1.546402 36 6 0 5.728588 -0.092382 2.387395 37 6 0 6.503231 -1.167584 2.641578 38 1 0 -0.160169 -2.849259 -2.298164 39 1 0 -2.157053 -2.031130 1.550157 40 1 0 -4.022147 -0.917849 2.703030 41 1 0 4.125580 4.294212 -0.072608 42 1 0 4.129950 3.898350 -2.480368 43 1 0 -3.404176 2.684826 0.416943 44 1 0 -6.419798 -0.049978 3.492466 45 1 0 -6.376547 -0.281137 -1.413370 46 1 0 6.786376 -2.111945 -0.517466 47 1 0 1.906099 1.144489 -2.614930 48 1 0 2.861466 -0.175452 -1.858594 49 1 0 -4.178211 0.247907 -0.843277 50 1 0 4.308442 1.866032 1.926884 51 1 0 1.966629 2.367353 -0.426418 52 1 0 -2.415447 0.461848 0.824307 53 1 0 5.943975 2.414361 -0.284542 54 1 0 4.451733 1.771111 -2.035548 55 1 0 -3.711645 1.772944 2.559438 56 1 0 -6.217073 1.904935 2.192908 57 1 0 -7.173472 -0.319934 1.292070 58 1 0 5.359102 0.550406 3.181103 59 1 0 6.788699 -1.436827 3.650687 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1593899 0.0381577 0.0369416 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 4986.4666185797 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.21477508 A.U. after 13 cycles Convg = 0.7923D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005869680 RMS 0.000894070 Step number 28 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 4.25D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00194 0.00294 0.00407 0.00495 0.00687 Eigenvalues --- 0.00865 0.00950 0.00994 0.01150 0.01315 Eigenvalues --- 0.01331 0.01384 0.01408 0.01488 0.02009 Eigenvalues --- 0.02278 0.02473 0.02593 0.02634 0.02665 Eigenvalues --- 0.02684 0.02738 0.02798 0.02839 0.02924 Eigenvalues --- 0.03247 0.03373 0.03418 0.03570 0.03765 Eigenvalues --- 0.04160 0.04227 0.04458 0.04806 0.04868 Eigenvalues --- 0.04998 0.05119 0.05191 0.05276 0.05362 Eigenvalues --- 0.05432 0.05459 0.05504 0.05643 0.05772 Eigenvalues --- 0.05819 0.05828 0.05939 0.06276 0.06373 Eigenvalues --- 0.06546 0.06711 0.07035 0.07087 0.07247 Eigenvalues --- 0.07536 0.07619 0.08186 0.08557 0.08801 Eigenvalues --- 0.10432 0.10853 0.11422 0.11590 0.12581 Eigenvalues --- 0.13424 0.13846 0.14236 0.14439 0.14913 Eigenvalues --- 0.15279 0.15440 0.15762 0.15919 0.15962 Eigenvalues --- 0.15998 0.16007 0.16030 0.16061 0.16151 Eigenvalues --- 0.16205 0.16401 0.16478 0.16682 0.16868 Eigenvalues --- 0.17372 0.17838 0.18309 0.18614 0.19950 Eigenvalues --- 0.20328 0.20856 0.21221 0.21500 0.21703 Eigenvalues --- 0.22399 0.22471 0.23025 0.23683 0.23863 Eigenvalues --- 0.24494 0.24654 0.24839 0.24949 0.25070 Eigenvalues --- 0.25413 0.25822 0.25997 0.26167 0.26814 Eigenvalues --- 0.26963 0.27642 0.27746 0.28033 0.28837 Eigenvalues --- 0.30350 0.33622 0.33778 0.33960 0.34064 Eigenvalues --- 0.34284 0.34332 0.34420 0.34434 0.34448 Eigenvalues --- 0.34572 0.34839 0.36568 0.37412 0.37523 Eigenvalues --- 0.38231 0.38590 0.39099 0.41180 0.41329 Eigenvalues --- 0.41625 0.41771 0.42799 0.45288 0.48495 Eigenvalues --- 0.48702 0.49732 0.51202 0.51259 0.51290 Eigenvalues --- 0.51439 0.51469 0.51697 0.52874 0.54897 Eigenvalues --- 0.55838 0.57314 0.61032 0.61838 0.62973 Eigenvalues --- 0.67118 0.73560 0.76739 0.79105 0.82161 Eigenvalues --- 0.91431 0.92798 0.93158 0.94244 0.94769 Eigenvalues --- 0.95091 0.96420 0.97930 1.00514 1.02477 Eigenvalues --- 1.111271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.560 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.23181 -0.23181 Cosine: 0.993 > 0.970 Length: 1.007 GDIIS step was calculated using 2 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.12014310 RMS(Int)= 0.00143479 Iteration 2 RMS(Cart)= 0.00612039 RMS(Int)= 0.00001552 Iteration 3 RMS(Cart)= 0.00000428 RMS(Int)= 0.00001541 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001541 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.11811 0.00255 0.00264 0.00651 0.00915 3.12726 R2 3.01645 0.00256 0.00042 0.00461 0.00503 3.02147 R3 3.02424 -0.00062 -0.00065 -0.00174 -0.00239 3.02185 R4 2.78707 -0.00081 -0.00001 -0.00053 -0.00054 2.78653 R5 3.09571 0.00006 -0.00069 0.00086 0.00017 3.09588 R6 3.03561 0.00089 -0.00008 0.00371 0.00362 3.03923 R7 2.99560 -0.00122 -0.00006 -0.00301 -0.00307 2.99253 R8 2.79201 -0.00006 0.00095 0.00133 0.00228 2.79429 R9 2.73663 -0.00019 0.00019 -0.00037 -0.00018 2.73645 R10 2.67044 0.00038 0.00088 0.00515 0.00603 2.67647 R11 1.85948 0.00159 0.00142 0.00499 0.00641 1.86589 R12 1.89356 -0.00546 -0.00044 -0.00795 -0.00839 1.88518 R13 2.69610 -0.00148 -0.00018 -0.00339 -0.00358 2.69252 R14 1.85024 0.00015 0.00012 0.00142 0.00155 1.85179 R15 2.66808 0.00081 -0.00075 0.00175 0.00100 2.66908 R16 1.84957 -0.00084 0.00049 -0.00085 -0.00037 1.84920 R17 2.70419 -0.00089 0.00073 -0.00101 -0.00028 2.70391 R18 1.83214 0.00018 0.00041 0.00084 0.00125 1.83338 R19 2.67805 0.00029 -0.00011 -0.00010 -0.00020 2.67784 R20 1.83363 0.00011 -0.00003 0.00002 -0.00001 1.83362 R21 2.70513 0.00111 0.00022 0.00406 0.00427 2.70940 R22 1.83315 0.00009 0.00001 0.00013 0.00014 1.83329 R23 2.54333 -0.00085 0.00024 -0.00025 -0.00001 2.54333 R24 1.85204 -0.00185 -0.00003 -0.00237 -0.00241 1.84963 R25 2.66747 -0.00002 -0.00088 -0.00049 -0.00137 2.66610 R26 2.69907 0.00107 0.00035 0.00351 0.00385 2.70292 R27 2.69003 0.00056 0.00023 0.00316 0.00339 2.69342 R28 2.70710 -0.00044 -0.00047 -0.00216 -0.00263 2.70447 R29 2.27491 0.00041 -0.00001 0.00046 0.00044 2.27536 R30 2.31104 0.00053 0.00031 0.00159 0.00191 2.31295 R31 2.30202 0.00005 -0.00001 0.00025 0.00024 2.30227 R32 2.78310 0.00067 0.00122 0.00128 0.00250 2.78560 R33 2.65024 -0.00182 -0.00041 -0.00490 -0.00531 2.64493 R34 2.61212 -0.00002 -0.00028 -0.00015 -0.00042 2.61170 R35 2.60698 -0.00099 -0.00015 -0.00165 -0.00180 2.60518 R36 2.67483 -0.00070 0.00026 -0.00072 -0.00045 2.67438 R37 1.91901 -0.00096 0.00001 -0.00161 -0.00160 1.91741 R38 2.86358 -0.00008 0.00064 -0.00050 0.00014 2.86373 R39 2.06963 0.00000 0.00010 -0.00014 -0.00004 2.06960 R40 2.06702 -0.00012 -0.00041 -0.00068 -0.00109 2.06594 R41 2.91130 -0.00277 -0.00013 -0.00501 -0.00514 2.90616 R42 2.07225 -0.00004 -0.00002 -0.00069 -0.00071 2.07154 R43 2.92507 -0.00008 -0.00005 -0.00232 -0.00237 2.92270 R44 2.06814 -0.00005 -0.00003 -0.00033 -0.00036 2.06779 R45 2.90913 -0.00025 0.00022 -0.00111 -0.00090 2.90823 R46 2.07744 -0.00034 -0.00026 -0.00092 -0.00118 2.07627 R47 2.91819 0.00005 0.00024 0.00131 0.00156 2.91974 R48 2.06909 -0.00044 0.00011 -0.00080 -0.00070 2.06840 R49 2.93505 0.00001 0.00099 -0.00016 0.00085 2.93590 R50 2.07208 0.00009 0.00029 -0.00062 -0.00032 2.07176 R51 2.05863 0.00021 0.00005 0.00198 0.00202 2.06066 R52 2.90356 -0.00023 -0.00025 -0.00253 -0.00278 2.90078 R53 2.07498 0.00003 0.00006 0.00026 0.00033 2.07531 R54 2.90854 -0.00020 -0.00023 -0.00144 -0.00167 2.90687 R55 2.06907 -0.00011 -0.00002 -0.00057 -0.00058 2.06848 R56 2.91928 -0.00044 -0.00011 -0.00197 -0.00208 2.91720 R57 2.07392 0.00018 0.00007 0.00079 0.00086 2.07477 R58 2.75384 -0.00161 -0.00012 -0.00299 -0.00311 2.75073 R59 2.54990 -0.00004 0.00008 0.00029 0.00036 2.55026 R60 2.05248 -0.00100 0.00001 -0.00206 -0.00205 2.05043 R61 2.04605 -0.00078 0.00002 -0.00159 -0.00157 2.04447 A1 1.73166 -0.00162 -0.00062 -0.01119 -0.01185 1.71981 A2 1.82382 0.00049 0.00039 0.00413 0.00457 1.82839 A3 1.96334 0.00065 -0.00070 0.00453 0.00378 1.96712 A4 1.78771 0.00276 0.00223 0.01843 0.02068 1.80839 A5 2.03844 -0.00062 -0.00131 -0.00619 -0.00751 2.03093 A6 2.07530 -0.00151 0.00016 -0.00882 -0.00865 2.06665 A7 1.76326 0.00150 0.00263 0.00500 0.00763 1.77089 A8 1.85175 -0.00042 -0.00053 -0.00056 -0.00110 1.85065 A9 1.96834 -0.00052 -0.00032 -0.00058 -0.00090 1.96744 A10 1.86515 -0.00276 -0.00011 -0.00191 -0.00202 1.86313 A11 1.98087 0.00035 -0.00120 -0.00182 -0.00302 1.97785 A12 2.01295 0.00169 -0.00010 0.00041 0.00030 2.01325 A13 2.18432 0.00381 0.00175 0.01797 0.01972 2.20404 A14 2.07147 0.00042 -0.00054 -0.00171 -0.00225 2.06922 A15 2.25820 -0.00587 -0.00042 -0.00607 -0.00649 2.25171 A16 1.95732 -0.00099 -0.00234 -0.01107 -0.01341 1.94391 A17 1.97641 -0.00222 -0.00101 -0.00792 -0.00893 1.96748 A18 1.88844 -0.00235 -0.00007 -0.00851 -0.00858 1.87986 A19 1.83534 0.00101 -0.00114 0.00325 0.00210 1.83744 A20 1.89422 -0.00042 -0.00032 -0.00288 -0.00321 1.89101 A21 1.90430 0.00001 -0.00015 -0.00072 -0.00088 1.90343 A22 1.90710 -0.00032 0.00034 0.00040 0.00075 1.90784 A23 1.88606 0.00011 -0.00008 0.00250 0.00242 1.88848 A24 1.94809 0.00053 0.00113 0.00127 0.00228 1.95037 A25 2.02848 -0.00056 0.00087 0.00307 0.00390 2.03238 A26 2.07335 0.00218 0.00057 0.00609 0.00662 2.07997 A27 2.09679 -0.00165 -0.00022 -0.00474 -0.00500 2.09178 A28 2.10790 -0.00053 0.00006 -0.00047 -0.00044 2.10746 A29 2.24780 -0.00016 -0.00008 -0.00133 -0.00142 2.24638 A30 2.00857 0.00011 0.00015 0.00076 0.00089 2.00947 A31 2.02655 0.00006 -0.00004 0.00078 0.00071 2.02726 A32 1.89588 -0.00040 0.00062 -0.00091 -0.00030 1.89558 A33 1.90869 0.00002 -0.00046 -0.00210 -0.00256 1.90612 A34 1.90447 0.00027 -0.00021 0.00166 0.00145 1.90592 A35 1.91321 -0.00011 0.00014 -0.00310 -0.00297 1.91025 A36 1.91625 0.00024 -0.00009 0.00423 0.00414 1.92039 A37 1.92504 -0.00002 0.00001 0.00020 0.00021 1.92525 A38 1.78156 0.00157 -0.00055 0.00077 0.00023 1.78179 A39 2.02542 -0.00484 -0.00038 -0.00788 -0.00824 2.01718 A40 1.89119 0.00209 -0.00013 0.00244 0.00231 1.89350 A41 1.94054 0.00060 0.00070 0.00188 0.00255 1.94310 A42 1.92781 -0.00021 0.00016 0.00017 0.00033 1.92814 A43 1.89447 0.00091 0.00017 0.00264 0.00280 1.89727 A44 1.91850 0.00006 0.00192 0.00136 0.00331 1.92180 A45 1.88996 -0.00064 0.00021 -0.00084 -0.00069 1.88927 A46 1.91699 0.00019 -0.00145 -0.00242 -0.00385 1.91313 A47 2.02274 0.00083 -0.00076 -0.00010 -0.00084 2.02190 A48 1.83512 -0.00044 -0.00065 0.00098 0.00033 1.83545 A49 1.87825 0.00002 0.00057 0.00087 0.00144 1.87969 A50 1.91880 0.00047 0.00136 0.00570 0.00707 1.92587 A51 1.87055 -0.00040 0.00080 -0.00199 -0.00126 1.86928 A52 1.91294 -0.00028 -0.00145 -0.00508 -0.00651 1.90643 A53 1.95754 0.00043 -0.00050 0.00260 0.00212 1.95966 A54 1.90807 -0.00011 -0.00032 0.00000 -0.00032 1.90775 A55 1.89526 -0.00013 0.00007 -0.00154 -0.00148 1.89378 A56 1.97185 -0.00122 0.00031 -0.00168 -0.00136 1.97049 A57 1.94719 0.00131 0.00047 0.00143 0.00190 1.94909 A58 1.85056 -0.00011 -0.00001 0.00223 0.00220 1.85276 A59 1.89192 -0.00019 -0.00036 -0.00078 -0.00115 1.89077 A60 1.89638 0.00013 -0.00046 -0.00291 -0.00337 1.89302 A61 1.90428 0.00009 0.00003 0.00177 0.00179 1.90607 A62 1.89588 -0.00066 0.00048 -0.00481 -0.00434 1.89154 A63 1.92239 0.00007 0.00049 0.00113 0.00164 1.92403 A64 1.93235 -0.00012 -0.00049 -0.00510 -0.00558 1.92677 A65 1.80761 0.00064 -0.00024 0.00204 0.00177 1.80939 A66 1.93579 0.00018 -0.00000 0.00748 0.00749 1.94328 A67 1.96522 -0.00009 -0.00018 -0.00038 -0.00058 1.96464 A68 1.88977 -0.00021 -0.00046 -0.00064 -0.00107 1.88870 A69 1.95032 0.00004 0.00015 -0.00152 -0.00136 1.94895 A70 1.94113 0.00017 -0.00178 0.00093 -0.00086 1.94026 A71 1.80525 0.00006 0.00074 0.00096 0.00165 1.80691 A72 1.94656 -0.00005 0.00011 -0.00247 -0.00238 1.94418 A73 1.92649 -0.00001 0.00141 0.00260 0.00403 1.93053 A74 1.93637 -0.00031 0.00037 -0.00089 -0.00051 1.93586 A75 1.84851 0.00042 0.00025 0.00485 0.00510 1.85360 A76 1.96376 -0.00012 -0.00013 -0.00083 -0.00097 1.96279 A77 1.92892 -0.00013 0.00008 -0.00256 -0.00249 1.92643 A78 1.89894 0.00005 -0.00039 -0.00146 -0.00185 1.89710 A79 1.88650 0.00011 -0.00017 0.00100 0.00083 1.88733 A80 1.83622 -0.00014 -0.00059 -0.00355 -0.00413 1.83209 A81 1.93211 -0.00025 -0.00027 0.00006 -0.00021 1.93190 A82 1.95016 0.00003 0.00017 -0.00260 -0.00243 1.94773 A83 1.94832 0.00038 0.00016 0.00066 0.00080 1.94912 A84 1.90530 -0.00008 0.00034 0.00270 0.00303 1.90833 A85 1.89197 0.00007 0.00019 0.00259 0.00278 1.89475 A86 1.97384 -0.00056 -0.00025 0.00155 0.00127 1.97512 A87 1.96517 0.00055 0.00018 -0.00009 0.00010 1.96528 A88 1.80942 0.00008 0.00006 0.00106 0.00113 1.81054 A89 1.98279 0.00007 0.00033 -0.00119 -0.00085 1.98194 A90 1.88094 0.00003 -0.00012 0.00070 0.00058 1.88152 A91 1.83502 -0.00017 -0.00025 -0.00206 -0.00232 1.83270 A92 2.15343 -0.00085 -0.00002 -0.00233 -0.00236 2.15106 A93 1.99514 0.00060 0.00001 0.00066 0.00065 1.99579 A94 2.13178 0.00027 0.00009 0.00221 0.00229 2.13406 A95 2.14469 0.00042 0.00010 0.00029 0.00037 2.14506 A96 2.14415 -0.00105 -0.00026 -0.00196 -0.00224 2.14192 A97 1.99413 0.00063 0.00013 0.00185 0.00198 1.99611 A98 2.10218 -0.00009 0.00001 -0.00043 -0.00042 2.10176 A99 2.21855 -0.00005 0.00008 -0.00028 -0.00021 2.21834 A100 1.96246 0.00014 -0.00009 0.00072 0.00063 1.96309 A101 2.15815 0.00009 0.00006 -0.00018 -0.00012 2.15803 A102 1.99653 0.00019 -0.00000 0.00164 0.00163 1.99815 A103 2.12847 -0.00028 -0.00005 -0.00142 -0.00148 2.12699 A104 2.09563 -0.00017 -0.00003 -0.00047 -0.00050 2.09513 A105 2.06384 0.00028 0.00010 0.00184 0.00194 2.06578 A106 2.12361 -0.00011 -0.00007 -0.00132 -0.00140 2.12221 D1 -2.15758 -0.00145 -0.01177 -0.04315 -0.05491 -2.21248 D2 -0.31634 0.00109 -0.00950 -0.02613 -0.03564 -0.35198 D3 1.95867 -0.00003 -0.00949 -0.03117 -0.04065 1.91802 D4 -2.92641 0.00081 -0.00558 0.01807 0.01240 -2.91401 D5 1.48605 0.00009 -0.00635 0.01248 0.00616 1.49221 D6 -0.81332 0.00018 -0.00753 0.01286 0.00538 -0.80794 D7 0.88467 -0.00015 -0.02509 -0.02406 -0.04919 0.83549 D8 2.68384 -0.00088 -0.02494 -0.02903 -0.05394 2.62991 D9 -1.32230 -0.00036 -0.02459 -0.02739 -0.05198 -1.37429 D10 -2.53580 -0.00020 0.02284 0.05661 0.07945 -2.45635 D11 1.80416 0.00237 0.02212 0.05694 0.07906 1.88322 D12 -0.41538 0.00088 0.02287 0.05723 0.08010 -0.33529 D13 -0.66352 -0.00062 -0.00084 0.01592 0.01507 -0.64845 D14 1.26940 -0.00138 -0.00041 0.01667 0.01626 1.28566 D15 -2.77510 -0.00110 -0.00151 0.01437 0.01287 -2.76223 D16 1.46297 -0.00064 0.00741 -0.03091 -0.02350 1.43946 D17 -0.40783 -0.00105 0.00473 -0.03552 -0.03079 -0.43861 D18 -2.62769 -0.00049 0.00650 -0.03183 -0.02533 -2.65302 D19 2.86235 -0.00016 -0.00058 -0.01121 -0.01179 2.85056 D20 0.77489 0.00020 -0.00085 -0.00568 -0.00653 0.76836 D21 -1.33217 0.00005 -0.00045 -0.00565 -0.00611 -1.33828 D22 -2.72817 0.00075 -0.00306 0.00164 -0.00142 -2.72958 D23 -0.61531 -0.00004 -0.00278 0.00022 -0.00256 -0.61787 D24 1.52021 -0.00061 -0.00293 0.00009 -0.00284 1.51737 D25 -1.30650 -0.00041 -0.00186 -0.02342 -0.02527 -1.33176 D26 0.83028 -0.00057 -0.00175 -0.02460 -0.02635 0.80393 D27 2.90146 0.00019 -0.00146 -0.02034 -0.02180 2.87966 D28 -2.20474 -0.00097 0.03063 0.01505 0.04570 -2.15904 D29 -0.23619 -0.00054 0.03086 0.01546 0.04631 -0.18988 D30 1.94884 -0.00069 0.03063 0.01215 0.04276 1.99161 D31 -2.68484 -0.00006 -0.01027 -0.03259 -0.04288 -2.72773 D32 1.62134 -0.00002 -0.01098 -0.03256 -0.04353 1.57782 D33 -0.54027 -0.00016 -0.01162 -0.03552 -0.04714 -0.58741 D34 -1.12781 -0.00005 0.00256 -0.01054 -0.00799 -1.13580 D35 3.06167 0.00002 0.00211 -0.00991 -0.00780 3.05388 D36 1.00423 -0.00030 0.00223 -0.01368 -0.01144 0.99279 D37 3.08568 -0.00021 -0.00181 -0.00402 -0.00582 3.07986 D38 -1.09025 0.00002 -0.00212 -0.00534 -0.00746 -1.09771 D39 1.02034 -0.00005 -0.00195 -0.00376 -0.00572 1.01462 D40 -3.00859 -0.00057 -0.00018 -0.01989 -0.02006 -3.02865 D41 0.05353 -0.00032 0.00081 -0.01231 -0.01151 0.04202 D42 -2.22784 -0.00066 0.00956 -0.00584 0.00372 -2.22411 D43 -0.00226 -0.00002 0.01007 -0.00562 0.00446 0.00220 D44 2.04432 -0.00027 0.01007 -0.00641 0.00366 2.04798 D45 2.39936 0.00031 -0.01036 0.00787 -0.00249 2.39687 D46 0.26752 -0.00025 -0.01105 0.00256 -0.00851 0.25901 D47 -1.78611 0.00029 -0.01081 0.00824 -0.00259 -1.78870 D48 -3.11692 -0.00345 -0.00209 -0.01797 -0.02007 -3.13699 D49 0.99561 0.00105 -0.00168 -0.01002 -0.01171 0.98390 D50 -1.10877 -0.00034 -0.00246 -0.01472 -0.01717 -1.12595 D51 -0.88932 -0.00013 0.00142 0.01204 0.01346 -0.87586 D52 1.38771 -0.00004 0.00182 0.01168 0.01351 1.40121 D53 -2.92149 0.00006 0.00165 0.00982 0.01147 -2.91002 D54 1.12372 0.00031 0.00078 0.04214 0.04290 1.16663 D55 -1.02577 0.00050 -0.00050 0.04224 0.04176 -0.98401 D56 -3.09711 0.00031 -0.00031 0.04052 0.04021 -3.05690 D57 -1.90982 0.00027 -0.00316 0.03298 0.02980 -1.88001 D58 2.22388 0.00046 -0.00443 0.03308 0.02866 2.25254 D59 0.15253 0.00028 -0.00425 0.03136 0.02711 0.17964 D60 0.11147 -0.00013 0.00039 -0.01242 -0.01206 0.09941 D61 -3.05182 0.00004 -0.00177 -0.00363 -0.00544 -3.05726 D62 -3.13889 -0.00017 0.00434 -0.00347 0.00087 -3.13801 D63 -0.01899 0.00000 0.00217 0.00531 0.00749 -0.01149 D64 3.05953 0.00017 0.00191 0.00476 0.00662 3.06615 D65 -0.09088 0.00022 0.00260 0.00940 0.01197 -0.07891 D66 0.02815 -0.00004 -0.00214 -0.00498 -0.00712 0.02103 D67 -3.12225 0.00002 -0.00145 -0.00035 -0.00178 -3.12403 D68 3.12871 0.00015 -0.00325 0.00344 0.00018 3.12888 D69 0.00880 -0.00004 -0.00109 -0.00537 -0.00647 0.00233 D70 -0.03889 0.00035 -0.00190 0.01416 0.01225 -0.02663 D71 3.12439 0.00016 0.00026 0.00535 0.00561 3.13000 D72 3.13932 -0.00001 0.00038 0.00190 0.00228 -3.14158 D73 -0.00513 0.00011 -0.00017 0.00415 0.00398 -0.00115 D74 0.02396 -0.00021 -0.00099 -0.00891 -0.00990 0.01405 D75 -3.12050 -0.00010 -0.00153 -0.00666 -0.00820 -3.12870 D76 1.15277 0.00027 -0.01112 0.05531 0.04420 1.19697 D77 -3.05109 0.00036 -0.00952 0.05829 0.04876 -3.00233 D78 -0.94791 0.00040 -0.00998 0.05803 0.04805 -0.89986 D79 -3.04579 -0.00001 -0.01122 0.05039 0.03918 -3.00660 D80 -0.96646 0.00007 -0.00962 0.05337 0.04374 -0.92272 D81 1.13673 0.00011 -0.01009 0.05311 0.04303 1.17975 D82 -0.92853 0.00005 -0.01118 0.05135 0.04018 -0.88835 D83 1.15080 0.00013 -0.00958 0.05433 0.04474 1.19554 D84 -3.02920 0.00017 -0.01004 0.05407 0.04402 -2.98518 D85 -0.87369 0.00089 0.00237 0.00399 0.00636 -0.86732 D86 -3.04105 0.00018 0.00182 0.00388 0.00570 -3.03535 D87 1.17479 0.00010 0.00224 0.00385 0.00609 1.18087 D88 1.15178 0.00013 0.00192 0.00109 0.00301 1.15479 D89 -1.01558 -0.00058 0.00137 0.00098 0.00235 -1.01323 D90 -3.08293 -0.00066 0.00179 0.00094 0.00274 -3.08019 D91 -3.00747 0.00084 0.00267 0.00425 0.00692 -3.00055 D92 1.10835 0.00013 0.00212 0.00414 0.00626 1.11461 D93 -0.95900 0.00005 0.00254 0.00410 0.00665 -0.95235 D94 1.78648 0.00033 -0.00414 0.00625 0.00210 1.78858 D95 -0.25692 0.00022 -0.00480 0.00606 0.00126 -0.25566 D96 -2.36920 -0.00014 -0.00444 0.00148 -0.00298 -2.37218 D97 -2.33233 0.00049 -0.00198 0.00730 0.00532 -2.32701 D98 1.90745 0.00039 -0.00263 0.00711 0.00449 1.91194 D99 -0.20483 0.00003 -0.00227 0.00253 0.00024 -0.20458 D100 -0.28483 0.00045 -0.00286 0.00910 0.00625 -0.27858 D101 -2.32823 0.00034 -0.00352 0.00891 0.00541 -2.32282 D102 1.84267 -0.00002 -0.00316 0.00433 0.00117 1.84384 D103 -2.48435 0.00052 0.00711 0.00330 0.01040 -2.47395 D104 -0.41289 0.00050 0.00745 0.00175 0.00919 -0.40370 D105 1.65757 0.00050 0.00959 0.00416 0.01374 1.67131 D106 1.69138 -0.00006 0.00519 -0.00401 0.00119 1.69257 D107 -2.52034 -0.00008 0.00554 -0.00556 -0.00002 -2.52037 D108 -0.44989 -0.00009 0.00768 -0.00314 0.00453 -0.44536 D109 -0.41921 -0.00011 0.00587 -0.00462 0.00125 -0.41796 D110 1.65226 -0.00013 0.00622 -0.00617 0.00004 1.65229 D111 -2.56047 -0.00013 0.00836 -0.00376 0.00459 -2.55588 D112 3.03508 0.00026 -0.00096 0.00452 0.00357 3.03864 D113 -1.20303 0.00050 -0.00037 0.00837 0.00800 -1.19503 D114 0.86572 0.00058 -0.00077 0.00719 0.00642 0.87214 D115 -1.06610 -0.00054 -0.00050 0.00281 0.00231 -1.06379 D116 0.97898 -0.00029 0.00008 0.00666 0.00674 0.98572 D117 3.04773 -0.00021 -0.00031 0.00547 0.00516 3.05289 D118 0.99624 -0.00044 -0.00124 -0.00014 -0.00138 0.99486 D119 3.04132 -0.00019 -0.00066 0.00372 0.00305 3.04437 D120 -1.17312 -0.00011 -0.00105 0.00253 0.00147 -1.17165 D121 0.39941 -0.00000 -0.00227 -0.00071 -0.00298 0.39643 D122 -1.62964 0.00020 -0.00222 0.00021 -0.00202 -1.63166 D123 2.56924 0.00024 -0.00343 0.00132 -0.00211 2.56712 D124 2.42413 -0.00040 -0.00163 -0.00468 -0.00632 2.41781 D125 0.39508 -0.00020 -0.00158 -0.00376 -0.00536 0.38972 D126 -1.68922 -0.00016 -0.00279 -0.00266 -0.00546 -1.69468 D127 -1.76675 0.00017 -0.00187 0.00536 0.00348 -1.76326 D128 2.48739 0.00037 -0.00182 0.00628 0.00444 2.49184 D129 0.40308 0.00041 -0.00303 0.00739 0.00435 0.40743 D130 -2.97956 -0.00010 -0.00103 -0.00672 -0.00775 -2.98731 D131 1.20705 0.00009 -0.00042 -0.00496 -0.00538 1.20167 D132 -0.88428 -0.00018 -0.00098 -0.01037 -0.01136 -0.89564 D133 1.20506 0.00010 -0.00166 -0.00716 -0.00882 1.19624 D134 -0.89151 0.00029 -0.00106 -0.00540 -0.00645 -0.89796 D135 -2.98284 0.00001 -0.00162 -0.01081 -0.01243 -2.99527 D136 -0.87126 0.00005 -0.00114 -0.00450 -0.00563 -0.87689 D137 -2.96783 0.00024 -0.00053 -0.00274 -0.00326 -2.97109 D138 1.22403 -0.00003 -0.00109 -0.00815 -0.00924 1.21478 D139 -1.21964 0.00027 0.00084 0.00137 0.00220 -1.21744 D140 2.79540 -0.00007 0.00051 0.00115 0.00166 2.79706 D141 0.76975 0.00008 0.00070 0.00392 0.00462 0.77437 D142 0.81963 0.00017 0.00003 -0.00260 -0.00258 0.81705 D143 -1.44851 -0.00017 -0.00030 -0.00282 -0.00312 -1.45163 D144 2.80902 -0.00002 -0.00010 -0.00005 -0.00016 2.80886 D145 2.91880 0.00035 0.00068 0.00284 0.00352 2.92231 D146 0.65066 0.00001 0.00035 0.00262 0.00297 0.65363 D147 -1.37500 0.00016 0.00054 0.00539 0.00593 -1.36907 D148 0.23375 0.00029 -0.00011 0.01185 0.01174 0.24549 D149 -2.98621 0.00048 0.00085 0.01910 0.01996 -2.96625 D150 2.50623 0.00007 -0.00000 0.01288 0.01287 2.51910 D151 -0.71374 0.00026 0.00096 0.02014 0.02109 -0.69264 D152 -1.72448 0.00004 -0.00013 0.01179 0.01166 -1.71282 D153 1.33874 0.00022 0.00083 0.01904 0.01988 1.35862 D154 -3.13293 -0.00000 -0.00020 -0.00047 -0.00067 -3.13360 D155 -0.00720 0.00009 0.00025 0.00291 0.00315 -0.00405 D156 0.01176 -0.00013 0.00039 -0.00290 -0.00251 0.00925 D157 3.13748 -0.00003 0.00084 0.00047 0.00131 3.13879 D158 -0.02401 0.00010 0.00074 0.00366 0.00440 -0.01962 D159 3.13401 -0.00000 0.00027 0.00015 0.00041 3.13442 D160 3.12704 0.00004 -0.00001 -0.00133 -0.00134 3.12570 D161 0.00187 -0.00006 -0.00048 -0.00485 -0.00533 -0.00345 Item Value Threshold Converged? Maximum Force 0.005870 0.002500 NO RMS Force 0.000894 0.001667 YES Maximum Displacement 0.504438 0.010000 NO RMS Displacement 0.120182 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.097527 -0.889348 -1.936384 2 15 0 -2.185812 -2.282346 -0.409995 3 8 0 -1.379435 -0.939851 -0.891029 4 8 0 0.925351 -0.072392 -1.018359 5 8 0 -3.704382 -1.753063 -0.389774 6 8 0 0.493547 -2.375172 -1.928238 7 8 0 -1.767694 -2.527062 1.097657 8 8 0 -3.292409 -0.669678 2.284610 9 8 0 4.577165 3.811874 0.411223 10 8 0 3.345325 3.515361 -1.885607 11 8 0 -4.270253 2.382886 0.451669 12 8 0 -5.624214 0.412053 3.110875 13 8 0 -6.780771 0.574203 -1.599584 14 8 0 3.215562 0.908142 0.483540 15 8 0 -5.551054 -0.783963 0.340731 16 8 0 -0.444307 -0.279350 -3.233301 17 8 0 -1.977915 -3.430000 -1.318920 18 8 0 -7.440858 2.220926 -0.224586 19 8 0 5.521292 -0.098448 -1.212845 20 8 0 7.954044 -2.772521 1.585442 21 7 0 5.452388 0.380562 1.041934 22 7 0 6.714570 -1.408348 0.230461 23 6 0 2.121040 0.470824 -1.628389 24 6 0 -4.201159 -0.483896 -0.004532 25 6 0 4.460906 1.455656 0.857452 26 6 0 2.702070 1.520560 -0.702671 27 6 0 -3.462208 0.191956 1.162615 28 6 0 4.836346 2.550316 -0.168618 29 6 0 3.863785 2.292937 -1.352505 30 6 0 -4.227805 1.479161 1.542319 31 6 0 -5.687964 1.151414 1.884120 32 6 0 -6.356079 0.314933 0.779520 33 6 0 -6.895771 1.160711 -0.393703 34 6 0 5.867294 -0.362883 -0.068979 35 6 0 7.204509 -1.816441 1.493897 36 6 0 5.874029 0.044597 2.314497 37 6 0 6.712185 -0.979650 2.578445 38 1 0 -0.221205 -3.047465 -2.038162 39 1 0 -2.292487 -1.970883 1.738319 40 1 0 -4.153632 -0.728339 2.748403 41 1 0 3.964972 4.259137 -0.207443 42 1 0 3.937476 3.815405 -2.593131 43 1 0 -3.368673 2.680580 0.251595 44 1 0 -6.524560 0.218822 3.416163 45 1 0 -6.397480 -0.317143 -1.470735 46 1 0 7.014262 -1.961713 -0.565456 47 1 0 1.858815 0.933718 -2.585673 48 1 0 2.844125 -0.334649 -1.781843 49 1 0 -4.166858 0.181672 -0.874890 50 1 0 4.372299 1.934525 1.837330 51 1 0 1.916427 2.238036 -0.428517 52 1 0 -2.454691 0.457768 0.827518 53 1 0 5.889152 2.475098 -0.465050 54 1 0 4.350944 1.700581 -2.127668 55 1 0 -3.758496 1.918125 2.432889 56 1 0 -6.250098 2.082968 2.003902 57 1 0 -7.241834 -0.167574 1.213179 58 1 0 5.477725 0.677873 3.101400 59 1 0 7.026171 -1.209360 3.587965 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1629351 0.0375281 0.0360805 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 4974.5189246639 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.21547833 A.U. after 12 cycles Convg = 0.8390D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003473605 RMS 0.000509355 Step number 29 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 2.91D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00184 0.00313 0.00406 0.00495 0.00697 Eigenvalues --- 0.00809 0.00944 0.00999 0.01169 0.01200 Eigenvalues --- 0.01330 0.01375 0.01401 0.01466 0.01916 Eigenvalues --- 0.02080 0.02447 0.02585 0.02599 0.02641 Eigenvalues --- 0.02668 0.02737 0.02796 0.02827 0.02931 Eigenvalues --- 0.03242 0.03370 0.03430 0.03493 0.03740 Eigenvalues --- 0.04109 0.04210 0.04446 0.04798 0.04830 Eigenvalues --- 0.04935 0.05040 0.05198 0.05267 0.05367 Eigenvalues --- 0.05435 0.05466 0.05496 0.05634 0.05762 Eigenvalues --- 0.05818 0.05839 0.05988 0.06281 0.06378 Eigenvalues --- 0.06559 0.06709 0.07059 0.07075 0.07262 Eigenvalues --- 0.07544 0.07703 0.08180 0.08568 0.08816 Eigenvalues --- 0.10640 0.10846 0.11411 0.11600 0.12584 Eigenvalues --- 0.13335 0.13845 0.14251 0.14534 0.15043 Eigenvalues --- 0.15284 0.15636 0.15810 0.15936 0.15987 Eigenvalues --- 0.16000 0.16023 0.16043 0.16062 0.16128 Eigenvalues --- 0.16220 0.16425 0.16557 0.16660 0.17126 Eigenvalues --- 0.17327 0.17870 0.18449 0.18661 0.19998 Eigenvalues --- 0.20224 0.20518 0.20867 0.21498 0.22000 Eigenvalues --- 0.22410 0.22467 0.23192 0.23669 0.24289 Eigenvalues --- 0.24637 0.24782 0.24896 0.25060 0.25404 Eigenvalues --- 0.25606 0.25877 0.26114 0.26732 0.26963 Eigenvalues --- 0.27587 0.27733 0.28016 0.28567 0.29980 Eigenvalues --- 0.31427 0.33633 0.33884 0.33961 0.34063 Eigenvalues --- 0.34289 0.34369 0.34418 0.34436 0.34448 Eigenvalues --- 0.34547 0.34856 0.36573 0.37365 0.37569 Eigenvalues --- 0.38250 0.38833 0.38962 0.41177 0.41334 Eigenvalues --- 0.41617 0.41959 0.42381 0.45486 0.48493 Eigenvalues --- 0.48698 0.49740 0.51136 0.51205 0.51266 Eigenvalues --- 0.51368 0.51490 0.51648 0.52616 0.54799 Eigenvalues --- 0.55606 0.57306 0.61022 0.61667 0.63054 Eigenvalues --- 0.67323 0.73512 0.76162 0.78784 0.80035 Eigenvalues --- 0.91130 0.92795 0.93242 0.94318 0.94771 Eigenvalues --- 0.95813 0.96822 0.97941 1.00564 1.02503 Eigenvalues --- 1.097261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.184 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.08298 0.01340 -0.22725 0.13087 Cosine: 0.767 > 0.710 Length: 1.244 GDIIS step was calculated using 4 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.07369544 RMS(Int)= 0.00077253 Iteration 2 RMS(Cart)= 0.00295690 RMS(Int)= 0.00004787 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00004786 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004786 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.12726 -0.00127 0.00053 0.00317 0.00370 3.13096 R2 3.02147 0.00101 0.00115 0.00125 0.00240 3.02388 R3 3.02185 -0.00037 0.00056 -0.00605 -0.00549 3.01636 R4 2.78653 -0.00015 -0.00010 -0.00048 -0.00058 2.78595 R5 3.09588 -0.00231 0.00124 -0.00713 -0.00589 3.08999 R6 3.03923 0.00073 0.00112 0.00077 0.00189 3.04112 R7 2.99253 -0.00033 0.00013 -0.00661 -0.00648 2.98605 R8 2.79429 -0.00084 -0.00018 0.00165 0.00148 2.79576 R9 2.73645 0.00010 0.00010 -0.00175 -0.00164 2.73480 R10 2.67647 0.00005 0.00114 0.00221 0.00336 2.67983 R11 1.86589 0.00009 0.00034 0.00440 0.00474 1.87063 R12 1.88518 -0.00154 -0.00212 -0.00408 -0.00621 1.87897 R13 2.69252 0.00001 -0.00059 -0.00129 -0.00188 2.69065 R14 1.85179 0.00002 0.00023 0.00114 0.00137 1.85316 R15 2.66908 0.00135 0.00065 0.00140 0.00206 2.67114 R16 1.84920 -0.00083 -0.00018 -0.00192 -0.00210 1.84710 R17 2.70391 -0.00084 -0.00013 -0.00151 -0.00164 2.70227 R18 1.83338 -0.00022 0.00016 0.00056 0.00072 1.83411 R19 2.67784 0.00006 0.00002 -0.00001 0.00001 2.67785 R20 1.83362 0.00005 -0.00006 0.00014 0.00008 1.83370 R21 2.70940 0.00030 0.00102 0.00188 0.00290 2.71230 R22 1.83329 0.00002 0.00000 0.00020 0.00020 1.83349 R23 2.54333 -0.00110 0.00003 -0.00226 -0.00223 2.54110 R24 1.84963 -0.00075 -0.00040 -0.00313 -0.00353 1.84610 R25 2.66610 0.00045 0.00064 -0.00151 -0.00086 2.66524 R26 2.70292 0.00004 0.00063 0.00189 0.00260 2.70552 R27 2.69342 -0.00057 0.00090 0.00005 0.00095 2.69437 R28 2.70447 0.00013 -0.00072 -0.00036 -0.00108 2.70339 R29 2.27536 0.00020 0.00012 0.00039 0.00051 2.27587 R30 2.31295 -0.00018 0.00027 0.00117 0.00144 2.31439 R31 2.30227 0.00012 0.00006 0.00054 0.00061 2.30287 R32 2.78560 -0.00016 -0.00021 0.00080 0.00059 2.78619 R33 2.64493 -0.00070 -0.00072 -0.00479 -0.00551 2.63942 R34 2.61170 0.00036 0.00013 -0.00035 -0.00022 2.61148 R35 2.60518 -0.00018 -0.00022 -0.00170 -0.00192 2.60326 R36 2.67438 -0.00037 -0.00004 -0.00199 -0.00202 2.67236 R37 1.91741 -0.00028 -0.00027 -0.00174 -0.00201 1.91540 R38 2.86373 -0.00051 -0.00019 -0.00098 -0.00117 2.86256 R39 2.06960 -0.00000 -0.00005 0.00007 0.00003 2.06962 R40 2.06594 0.00037 -0.00019 0.00064 0.00045 2.06638 R41 2.90616 -0.00046 -0.00065 -0.00280 -0.00345 2.90271 R42 2.07154 0.00014 -0.00009 0.00013 0.00004 2.07158 R43 2.92270 0.00073 -0.00061 0.00075 0.00006 2.92276 R44 2.06779 -0.00014 -0.00004 -0.00027 -0.00032 2.06747 R45 2.90823 -0.00012 -0.00029 -0.00092 -0.00117 2.90707 R46 2.07627 0.00001 -0.00015 -0.00049 -0.00064 2.07562 R47 2.91974 0.00019 0.00053 0.00021 0.00074 2.92048 R48 2.06840 -0.00021 -0.00013 -0.00061 -0.00075 2.06765 R49 2.93590 -0.00034 0.00038 -0.00045 -0.00012 2.93577 R50 2.07176 -0.00024 -0.00014 -0.00071 -0.00086 2.07090 R51 2.06066 -0.00034 0.00050 0.00021 0.00072 2.06137 R52 2.90078 0.00023 -0.00061 -0.00082 -0.00143 2.89935 R53 2.07531 -0.00004 0.00005 -0.00010 -0.00005 2.07526 R54 2.90687 -0.00025 -0.00053 -0.00207 -0.00260 2.90427 R55 2.06848 -0.00007 -0.00015 -0.00033 -0.00049 2.06800 R56 2.91720 0.00001 -0.00019 -0.00238 -0.00257 2.91463 R57 2.07477 0.00006 0.00019 0.00045 0.00065 2.07542 R58 2.75073 -0.00051 -0.00055 -0.00295 -0.00350 2.74724 R59 2.55026 0.00001 0.00000 0.00047 0.00046 2.55072 R60 2.05043 -0.00031 -0.00035 -0.00221 -0.00256 2.04787 R61 2.04447 -0.00020 -0.00024 -0.00183 -0.00207 2.04241 A1 1.71981 0.00042 -0.00098 -0.00530 -0.00623 1.71358 A2 1.82839 -0.00229 0.00084 -0.01089 -0.01003 1.81836 A3 1.96712 0.00074 0.00124 0.00407 0.00529 1.97241 A4 1.80839 0.00063 0.00240 0.01636 0.01876 1.82716 A5 2.03093 0.00011 -0.00103 -0.00206 -0.00308 2.02785 A6 2.06665 0.00021 -0.00213 -0.00296 -0.00512 2.06153 A7 1.77089 0.00136 0.00055 0.01042 0.01098 1.78187 A8 1.85065 -0.00007 -0.00075 0.00170 0.00095 1.85160 A9 1.96744 -0.00173 0.00078 -0.01246 -0.01169 1.95575 A10 1.86313 -0.00133 -0.00081 -0.00066 -0.00148 1.86165 A11 1.97785 0.00075 -0.00048 0.00183 0.00136 1.97921 A12 2.01325 0.00101 0.00061 0.00069 0.00129 2.01453 A13 2.20404 -0.00347 0.00413 -0.00925 -0.00512 2.19892 A14 2.06922 0.00066 -0.00082 0.00295 0.00213 2.07135 A15 2.25171 -0.00100 0.00068 -0.00552 -0.00484 2.24687 A16 1.94391 0.00039 -0.00269 -0.00214 -0.00484 1.93907 A17 1.96748 -0.00030 -0.00292 -0.00003 -0.00296 1.96453 A18 1.87986 0.00049 -0.00110 -0.00271 -0.00381 1.87605 A19 1.83744 0.00104 -0.00022 0.00567 0.00545 1.84290 A20 1.89101 -0.00003 -0.00017 -0.00319 -0.00336 1.88765 A21 1.90343 0.00005 -0.00047 0.00029 -0.00018 1.90325 A22 1.90784 -0.00028 0.00027 -0.00297 -0.00270 1.90515 A23 1.88848 -0.00037 0.00023 0.00108 0.00131 1.88979 A24 1.95037 0.00010 -0.00074 0.00246 0.00229 1.95266 A25 2.03238 -0.00059 0.00153 -0.00078 0.00072 2.03310 A26 2.07997 0.00041 0.00175 0.00089 0.00266 2.08263 A27 2.09178 -0.00016 -0.00166 -0.00012 -0.00176 2.09002 A28 2.10746 -0.00027 -0.00013 -0.00069 -0.00081 2.10666 A29 2.24638 0.00001 -0.00007 -0.00185 -0.00193 2.24445 A30 2.00947 -0.00000 0.00003 0.00110 0.00110 2.01057 A31 2.02726 -0.00001 0.00008 0.00084 0.00090 2.02816 A32 1.89558 -0.00017 0.00060 -0.00075 -0.00016 1.89542 A33 1.90612 0.00019 -0.00032 0.00177 0.00146 1.90758 A34 1.90592 0.00024 -0.00035 0.00288 0.00252 1.90844 A35 1.91025 0.00004 -0.00011 -0.00255 -0.00266 1.90759 A36 1.92039 -0.00026 0.00051 -0.00063 -0.00012 1.92027 A37 1.92525 -0.00003 -0.00032 -0.00069 -0.00101 1.92424 A38 1.78179 -0.00024 -0.00046 -0.00397 -0.00443 1.77736 A39 2.01718 -0.00104 -0.00118 -0.00541 -0.00658 2.01060 A40 1.89350 0.00068 0.00018 0.00424 0.00443 1.89793 A41 1.94310 0.00050 0.00078 0.00218 0.00293 1.94603 A42 1.92814 -0.00022 -0.00024 0.00126 0.00102 1.92916 A43 1.89727 0.00030 0.00084 0.00166 0.00249 1.89977 A44 1.92180 -0.00092 0.00001 -0.00393 -0.00398 1.91783 A45 1.88927 -0.00041 -0.00051 -0.00077 -0.00111 1.88815 A46 1.91313 0.00061 -0.00054 0.00379 0.00320 1.91633 A47 2.02190 0.00159 0.00088 0.00301 0.00381 2.02570 A48 1.83545 -0.00039 0.00031 -0.00028 0.00007 1.83551 A49 1.87969 -0.00046 -0.00020 -0.00151 -0.00172 1.87797 A50 1.92587 -0.00029 0.00105 0.00147 0.00241 1.92829 A51 1.86928 0.00010 -0.00198 0.00247 0.00077 1.87005 A52 1.90643 0.00009 -0.00027 -0.00320 -0.00354 1.90290 A53 1.95966 0.00020 0.00073 -0.00024 0.00037 1.96003 A54 1.90775 -0.00012 0.00016 -0.00196 -0.00174 1.90601 A55 1.89378 0.00004 0.00023 0.00143 0.00164 1.89542 A56 1.97049 -0.00065 0.00013 -0.00073 -0.00059 1.96989 A57 1.94909 0.00096 0.00065 0.00092 0.00156 1.95066 A58 1.85276 -0.00024 0.00036 -0.00106 -0.00071 1.85205 A59 1.89077 -0.00021 -0.00018 0.00238 0.00218 1.89295 A60 1.89302 0.00023 -0.00095 -0.00250 -0.00345 1.88957 A61 1.90607 -0.00009 -0.00004 0.00083 0.00080 1.90687 A62 1.89154 0.00007 -0.00225 -0.00230 -0.00457 1.88697 A63 1.92403 -0.00001 0.00109 0.00069 0.00178 1.92581 A64 1.92677 -0.00018 -0.00045 -0.00397 -0.00438 1.92238 A65 1.80939 0.00017 -0.00028 0.00391 0.00373 1.81312 A66 1.94328 -0.00001 0.00185 0.00327 0.00506 1.94834 A67 1.96464 -0.00002 -0.00003 -0.00115 -0.00125 1.96340 A68 1.88870 -0.00046 0.00170 -0.00533 -0.00374 1.88496 A69 1.94895 0.00048 0.00067 0.00356 0.00416 1.95311 A70 1.94026 0.00024 -0.00067 0.00134 0.00070 1.94096 A71 1.80691 0.00013 -0.00072 0.00258 0.00212 1.80903 A72 1.94418 -0.00003 -0.00165 -0.00057 -0.00225 1.94193 A73 1.93053 -0.00037 0.00065 -0.00161 -0.00101 1.92952 A74 1.93586 -0.00018 0.00002 -0.00221 -0.00219 1.93367 A75 1.85360 -0.00014 0.00090 0.00059 0.00149 1.85509 A76 1.96279 -0.00001 -0.00020 0.00007 -0.00014 1.96265 A77 1.92643 0.00010 -0.00021 -0.00070 -0.00092 1.92552 A78 1.89710 0.00015 -0.00051 0.00006 -0.00044 1.89666 A79 1.88733 0.00008 0.00003 0.00229 0.00232 1.88965 A80 1.83209 0.00042 -0.00098 0.00030 -0.00068 1.83141 A81 1.93190 -0.00023 -0.00002 -0.00230 -0.00232 1.92958 A82 1.94773 -0.00016 -0.00039 -0.00094 -0.00133 1.94640 A83 1.94912 -0.00020 0.00013 -0.00028 -0.00016 1.94896 A84 1.90833 0.00005 0.00080 0.00164 0.00244 1.91077 A85 1.89475 0.00012 0.00045 0.00154 0.00198 1.89673 A86 1.97512 0.00034 0.00039 -0.00106 -0.00069 1.97443 A87 1.96528 -0.00004 -0.00014 0.00213 0.00199 1.96727 A88 1.81054 -0.00011 0.00015 -0.00036 -0.00021 1.81033 A89 1.98194 -0.00034 -0.00009 -0.00054 -0.00062 1.98132 A90 1.88152 -0.00009 0.00013 0.00048 0.00061 1.88213 A91 1.83270 0.00026 -0.00047 -0.00068 -0.00115 1.83155 A92 2.15106 -0.00012 -0.00037 -0.00234 -0.00272 2.14834 A93 1.99579 -0.00011 -0.00021 0.00096 0.00074 1.99653 A94 2.13406 0.00023 0.00073 0.00107 0.00180 2.13586 A95 2.14506 0.00007 0.00038 -0.00060 -0.00024 2.14482 A96 2.14192 -0.00031 -0.00054 -0.00161 -0.00217 2.13975 A97 1.99611 0.00024 0.00014 0.00235 0.00249 1.99860 A98 2.10176 -0.00004 -0.00003 -0.00034 -0.00038 2.10138 A99 2.21834 0.00000 -0.00004 -0.00083 -0.00088 2.21746 A100 1.96309 0.00003 0.00007 0.00117 0.00125 1.96433 A101 2.15803 0.00000 0.00006 -0.00065 -0.00059 2.15744 A102 1.99815 0.00008 0.00022 0.00185 0.00207 2.00022 A103 2.12699 -0.00008 -0.00028 -0.00121 -0.00148 2.12551 A104 2.09513 -0.00003 -0.00011 -0.00039 -0.00051 2.09462 A105 2.06578 0.00005 0.00041 0.00121 0.00162 2.06740 A106 2.12221 -0.00003 -0.00028 -0.00079 -0.00107 2.12114 D1 -2.21248 0.00048 -0.00156 -0.03615 -0.03773 -2.25022 D2 -0.35198 0.00074 0.00088 -0.02306 -0.02217 -0.37414 D3 1.91802 -0.00024 -0.00036 -0.03241 -0.03276 1.88526 D4 -2.91401 -0.00082 0.00661 -0.00985 -0.00328 -2.91729 D5 1.49221 0.00132 0.00545 -0.00059 0.00489 1.49710 D6 -0.80794 0.00040 0.00698 -0.00941 -0.00244 -0.81038 D7 0.83549 -0.00071 0.01069 -0.08029 -0.06955 0.76594 D8 2.62991 -0.00076 0.01064 -0.08404 -0.07342 2.55648 D9 -1.37429 0.00013 0.00983 -0.07416 -0.06436 -1.43865 D10 -2.45635 0.00071 -0.00264 0.09509 0.09247 -2.36388 D11 1.88322 0.00165 -0.00175 0.09121 0.08947 1.97269 D12 -0.33529 0.00158 -0.00251 0.09752 0.09498 -0.24031 D13 -0.64845 -0.00067 0.00333 0.00131 0.00466 -0.64379 D14 1.28566 -0.00064 0.00249 0.00711 0.00960 1.29526 D15 -2.76223 0.00018 0.00230 0.00880 0.01110 -2.75114 D16 1.43946 0.00050 -0.01070 0.00766 -0.00303 1.43643 D17 -0.43861 -0.00046 -0.01070 -0.00441 -0.01510 -0.45372 D18 -2.65302 -0.00111 -0.00984 -0.00679 -0.01663 -2.66965 D19 2.85056 0.00013 -0.00116 -0.00794 -0.00910 2.84145 D20 0.76836 0.00007 -0.00120 -0.00545 -0.00665 0.76171 D21 -1.33828 -0.00015 -0.00039 -0.00746 -0.00785 -1.34613 D22 -2.72958 -0.00014 0.00174 -0.01800 -0.01627 -2.74586 D23 -0.61787 -0.00025 0.00175 -0.02094 -0.01918 -0.63705 D24 1.51737 -0.00005 0.00216 -0.01925 -0.01708 1.50029 D25 -1.33176 -0.00002 -0.00314 -0.00799 -0.01112 -1.34288 D26 0.80393 -0.00005 -0.00279 -0.00472 -0.00751 0.79641 D27 2.87966 0.00022 -0.00227 -0.00385 -0.00613 2.87353 D28 -2.15904 -0.00111 -0.00789 -0.00707 -0.01500 -2.17404 D29 -0.18988 -0.00088 -0.00887 -0.00332 -0.01213 -0.20202 D30 1.99161 -0.00104 -0.00842 -0.00713 -0.01557 1.97604 D31 -2.72773 0.00011 0.00424 -0.03458 -0.03025 -2.75798 D32 1.57782 -0.00004 0.00375 -0.03650 -0.03284 1.54498 D33 -0.58741 -0.00008 0.00290 -0.03801 -0.03511 -0.62253 D34 -1.13580 -0.00014 -0.00226 -0.01253 -0.01479 -1.15059 D35 3.05388 -0.00007 -0.00256 -0.01081 -0.01337 3.04050 D36 0.99279 -0.00008 -0.00305 -0.01400 -0.01705 0.97574 D37 3.07986 0.00011 -0.00117 0.00399 0.00282 3.08268 D38 -1.09771 0.00001 -0.00162 0.00261 0.00098 -1.09673 D39 1.01462 -0.00010 -0.00133 0.00234 0.00100 1.01563 D40 -3.02865 -0.00031 -0.00535 -0.01288 -0.01823 -3.04688 D41 0.04202 -0.00048 -0.00322 -0.01772 -0.02094 0.02108 D42 -2.22411 -0.00114 -0.00777 0.00338 -0.00442 -2.22853 D43 0.00220 -0.00004 -0.00700 0.00392 -0.00314 -0.00094 D44 2.04798 -0.00049 -0.00784 0.00377 -0.00407 2.04391 D45 2.39687 0.00002 0.00935 -0.01469 -0.00532 2.39155 D46 0.25901 -0.00011 0.00904 -0.01685 -0.00772 0.25129 D47 -1.78870 -0.00026 0.01003 -0.01822 -0.00821 -1.79691 D48 -3.13699 -0.00077 -0.00513 -0.01089 -0.01602 3.13017 D49 0.98390 0.00036 -0.00384 -0.00313 -0.00699 0.97692 D50 -1.12595 -0.00021 -0.00525 -0.00755 -0.01281 -1.13875 D51 -0.87586 -0.00020 0.00364 -0.00324 0.00040 -0.87546 D52 1.40121 -0.00041 0.00374 -0.00302 0.00072 1.40194 D53 -2.91002 -0.00019 0.00321 -0.00307 0.00014 -2.90988 D54 1.16663 -0.00024 0.01208 -0.00492 0.00722 1.17385 D55 -0.98401 -0.00014 0.01211 -0.00294 0.00911 -0.97490 D56 -3.05690 -0.00020 0.01162 -0.00259 0.00903 -3.04788 D57 -1.88001 -0.00003 0.01193 -0.00590 0.00610 -1.87392 D58 2.25254 0.00007 0.01196 -0.00392 0.00799 2.26052 D59 0.17964 0.00001 0.01147 -0.00357 0.00790 0.18754 D60 0.09941 -0.00022 -0.00014 -0.01641 -0.01657 0.08284 D61 -3.05726 -0.00008 -0.00105 -0.00664 -0.00772 -3.06498 D62 -3.13801 -0.00043 -0.00010 -0.01539 -0.01549 3.12969 D63 -0.01149 -0.00029 -0.00101 -0.00562 -0.00664 -0.01813 D64 3.06615 0.00008 0.00026 0.00750 0.00772 3.07388 D65 -0.07891 -0.00003 0.00124 0.00526 0.00647 -0.07244 D66 0.02103 0.00027 -0.00003 0.00642 0.00639 0.02743 D67 -3.12403 0.00015 0.00095 0.00418 0.00514 -3.11889 D68 3.12888 0.00025 0.00014 0.00824 0.00836 3.13725 D69 0.00233 0.00010 0.00104 -0.00152 -0.00048 0.00186 D70 -0.02663 0.00032 0.00192 0.01652 0.01844 -0.00820 D71 3.13000 0.00018 0.00282 0.00677 0.00960 3.13960 D72 -3.14158 0.00000 0.00010 0.00126 0.00137 -3.14022 D73 -0.00115 0.00012 0.00000 0.00736 0.00737 0.00622 D74 0.01405 -0.00007 -0.00169 -0.00710 -0.00879 0.00526 D75 -3.12870 0.00004 -0.00180 -0.00100 -0.00279 -3.13149 D76 1.19697 -0.00014 -0.00193 -0.00217 -0.00420 1.19278 D77 -3.00233 -0.00009 -0.00323 0.00180 -0.00134 -3.00367 D78 -0.89986 0.00001 -0.00234 0.00211 -0.00023 -0.90009 D79 -3.00660 0.00000 -0.00202 -0.00195 -0.00407 -3.01068 D80 -0.92272 0.00006 -0.00332 0.00201 -0.00121 -0.92393 D81 1.17975 0.00015 -0.00243 0.00233 -0.00010 1.17965 D82 -0.88835 -0.00018 -0.00216 -0.00484 -0.00710 -0.89545 D83 1.19554 -0.00013 -0.00346 -0.00088 -0.00425 1.19129 D84 -2.98518 -0.00003 -0.00257 -0.00056 -0.00313 -2.98831 D85 -0.86732 0.00100 0.00346 0.01572 0.01918 -0.84815 D86 -3.03535 0.00036 0.00267 0.01329 0.01596 -3.01939 D87 1.18087 0.00046 0.00336 0.01236 0.01572 1.19660 D88 1.15479 0.00035 0.00264 0.00856 0.01120 1.16599 D89 -1.01323 -0.00028 0.00185 0.00613 0.00798 -1.00525 D90 -3.08019 -0.00019 0.00254 0.00520 0.00774 -3.07245 D91 -3.00055 0.00060 0.00339 0.01266 0.01605 -2.98450 D92 1.11461 -0.00004 0.00260 0.01023 0.01284 1.12745 D93 -0.95235 0.00006 0.00329 0.00930 0.01260 -0.93975 D94 1.78858 0.00025 0.00218 0.01199 0.01417 1.80275 D95 -0.25566 0.00015 0.00205 0.01028 0.01232 -0.24334 D96 -2.37218 0.00008 0.00130 0.00758 0.00886 -2.36332 D97 -2.32701 -0.00014 0.00241 0.00834 0.01075 -2.31625 D98 1.91194 -0.00025 0.00228 0.00663 0.00890 1.92084 D99 -0.20458 -0.00032 0.00153 0.00393 0.00544 -0.19914 D100 -0.27858 0.00000 0.00320 0.00875 0.01193 -0.26665 D101 -2.32282 -0.00010 0.00307 0.00704 0.01008 -2.31275 D102 1.84384 -0.00017 0.00232 0.00434 0.00662 1.85046 D103 -2.47395 -0.00026 -0.00840 0.01966 0.01122 -2.46273 D104 -0.40370 0.00014 -0.00724 0.02263 0.01536 -0.38834 D105 1.67131 -0.00024 -0.00763 0.02194 0.01429 1.68560 D106 1.69257 -0.00008 -0.00884 0.01633 0.00749 1.70006 D107 -2.52037 0.00032 -0.00768 0.01931 0.01163 -2.50874 D108 -0.44536 -0.00006 -0.00808 0.01862 0.01056 -0.43480 D109 -0.41796 -0.00009 -0.00968 0.01798 0.00833 -0.40963 D110 1.65229 0.00032 -0.00852 0.02095 0.01246 1.66476 D111 -2.55588 -0.00006 -0.00891 0.02026 0.01140 -2.54449 D112 3.03864 0.00019 -0.00038 -0.00440 -0.00478 3.03386 D113 -1.19503 -0.00002 0.00061 -0.00547 -0.00487 -1.19989 D114 0.87214 0.00022 0.00021 -0.00305 -0.00285 0.86929 D115 -1.06379 -0.00013 0.00010 -0.00300 -0.00290 -1.06669 D116 0.98572 -0.00035 0.00109 -0.00407 -0.00298 0.98274 D117 3.05289 -0.00011 0.00069 -0.00165 -0.00096 3.05192 D118 0.99486 -0.00003 -0.00117 -0.00417 -0.00534 0.98952 D119 3.04437 -0.00024 -0.00018 -0.00524 -0.00542 3.03895 D120 -1.17165 -0.00000 -0.00058 -0.00282 -0.00340 -1.17505 D121 0.39643 -0.00055 0.00745 -0.02196 -0.01450 0.38193 D122 -1.63166 -0.00031 0.00556 -0.01882 -0.01325 -1.64491 D123 2.56712 -0.00018 0.00754 -0.01882 -0.01131 2.55581 D124 2.41781 -0.00039 0.00519 -0.02225 -0.01702 2.40079 D125 0.38972 -0.00015 0.00330 -0.01911 -0.01576 0.37396 D126 -1.69468 -0.00001 0.00528 -0.01911 -0.01383 -1.70851 D127 -1.76326 -0.00030 0.00722 -0.01647 -0.00923 -1.77249 D128 2.49184 -0.00006 0.00533 -0.01333 -0.00798 2.48386 D129 0.40743 0.00007 0.00731 -0.01334 -0.00604 0.40139 D130 -2.98731 -0.00001 -0.00169 -0.00760 -0.00929 -2.99660 D131 1.20167 0.00011 -0.00113 -0.00487 -0.00600 1.19567 D132 -0.89564 0.00005 -0.00229 -0.00771 -0.01000 -0.90563 D133 1.19624 0.00023 -0.00213 -0.00491 -0.00704 1.18920 D134 -0.89796 0.00035 -0.00157 -0.00218 -0.00375 -0.90171 D135 -2.99527 0.00029 -0.00273 -0.00501 -0.00775 -3.00302 D136 -0.87689 -0.00006 -0.00142 -0.00597 -0.00738 -0.88427 D137 -2.97109 0.00007 -0.00085 -0.00323 -0.00408 -2.97518 D138 1.21478 0.00001 -0.00201 -0.00607 -0.00808 1.20670 D139 -1.21744 -0.00021 0.00041 0.00808 0.00849 -1.20895 D140 2.79706 -0.00015 0.00033 0.00652 0.00685 2.80392 D141 0.77437 -0.00021 0.00088 0.00736 0.00823 0.78260 D142 0.81705 0.00004 -0.00075 0.00683 0.00608 0.82313 D143 -1.45163 0.00010 -0.00083 0.00527 0.00444 -1.44719 D144 2.80886 0.00004 -0.00028 0.00610 0.00582 2.81468 D145 2.92231 0.00005 0.00061 0.00972 0.01033 2.93264 D146 0.65363 0.00011 0.00053 0.00816 0.00869 0.66232 D147 -1.36907 0.00005 0.00108 0.00899 0.01007 -1.35900 D148 0.24549 0.00007 0.00288 0.01343 0.01631 0.26180 D149 -2.96625 -0.00012 0.00493 0.00848 0.01342 -2.95283 D150 2.51910 0.00020 0.00323 0.01339 0.01661 2.53571 D151 -0.69264 0.00001 0.00528 0.00844 0.01371 -0.67893 D152 -1.71282 0.00007 0.00304 0.01325 0.01629 -1.69653 D153 1.35862 -0.00011 0.00509 0.00831 0.01340 1.37202 D154 -3.13360 -0.00003 -0.00123 0.00022 -0.00100 -3.13460 D155 -0.00405 0.00004 -0.00007 0.00384 0.00377 -0.00027 D156 0.00925 -0.00016 -0.00112 -0.00638 -0.00749 0.00176 D157 3.13879 -0.00008 0.00004 -0.00275 -0.00271 3.13608 D158 -0.01962 -0.00002 0.00118 0.00017 0.00134 -0.01828 D159 3.13442 -0.00010 -0.00003 -0.00359 -0.00361 3.13081 D160 3.12570 0.00010 0.00012 0.00256 0.00266 3.12836 D161 -0.00345 0.00003 -0.00108 -0.00120 -0.00228 -0.00574 Item Value Threshold Converged? Maximum Force 0.003474 0.002500 NO RMS Force 0.000509 0.001667 YES Maximum Displacement 0.329250 0.010000 NO RMS Displacement 0.072575 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.098288 -0.752800 -1.917576 2 15 0 -2.168586 -2.238449 -0.465166 3 8 0 -1.346515 -0.874170 -0.834851 4 8 0 0.952187 -0.003766 -0.971010 5 8 0 -3.694078 -1.726003 -0.474975 6 8 0 0.459030 -2.243457 -2.040687 7 8 0 -1.811906 -2.570940 1.037867 8 8 0 -3.400936 -0.825329 2.263016 9 8 0 4.662607 3.777385 0.625258 10 8 0 3.350063 3.636716 -1.646044 11 8 0 -4.328944 2.346322 0.618587 12 8 0 -5.780082 0.166504 3.057065 13 8 0 -6.743058 0.686722 -1.669230 14 8 0 3.268053 0.885329 0.547492 15 8 0 -5.578570 -0.807140 0.216171 16 8 0 -0.476105 -0.047806 -3.155995 17 8 0 -1.907355 -3.324562 -1.435167 18 8 0 -7.444625 2.235358 -0.207551 19 8 0 5.531558 -0.045032 -1.241720 20 8 0 8.002883 -2.875856 1.357412 21 7 0 5.505780 0.308672 1.034849 22 7 0 6.747609 -1.433488 0.103268 23 6 0 2.133818 0.579193 -1.569574 24 6 0 -4.214597 -0.480536 -0.040362 25 6 0 4.523331 1.402931 0.928999 26 6 0 2.733053 1.568426 -0.591334 27 6 0 -3.534995 0.114616 1.201968 28 6 0 4.886995 2.551230 -0.041216 29 6 0 3.881336 2.381656 -1.213135 30 6 0 -4.328490 1.365805 1.641642 31 6 0 -5.798388 1.003995 1.891595 32 6 0 -6.409039 0.253644 0.697414 33 6 0 -6.898211 1.185441 -0.430118 34 6 0 5.900719 -0.370188 -0.120143 35 6 0 7.254685 -1.914273 1.332718 36 6 0 5.938815 -0.106039 2.279935 37 6 0 6.776171 -1.147271 2.471224 38 1 0 -0.281752 -2.895960 -2.113974 39 1 0 -2.359976 -2.050636 1.684049 40 1 0 -4.279744 -0.916860 2.688446 41 1 0 4.051324 4.280117 0.051680 42 1 0 3.941502 3.997090 -2.325994 43 1 0 -3.423697 2.671841 0.491518 44 1 0 -6.691690 -0.056642 3.303134 45 1 0 -6.353990 -0.206175 -1.593611 46 1 0 7.039381 -1.934808 -0.727936 47 1 0 1.852488 1.104233 -2.488618 48 1 0 2.855393 -0.211908 -1.791372 49 1 0 -4.139890 0.239146 -0.863893 50 1 0 4.458678 1.827888 1.935077 51 1 0 1.951833 2.264400 -0.257063 52 1 0 -2.517841 0.410315 0.927868 53 1 0 5.930029 2.486332 -0.371077 54 1 0 4.344864 1.842822 -2.040611 55 1 0 -3.901573 1.740515 2.581498 56 1 0 -6.375119 1.918071 2.063115 57 1 0 -7.312170 -0.262102 1.050323 58 1 0 5.555119 0.477540 3.108541 59 1 0 7.101353 -1.436754 3.460453 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1653980 0.0371150 0.0356124 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 4969.8955522369 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.21586445 A.U. after 12 cycles Convg = 0.8279D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007161628 RMS 0.000685857 Step number 30 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.97D-01 RLast= 2.50D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00176 0.00308 0.00382 0.00490 0.00617 Eigenvalues --- 0.00721 0.00926 0.01000 0.01028 0.01177 Eigenvalues --- 0.01331 0.01366 0.01394 0.01460 0.01718 Eigenvalues --- 0.02037 0.02434 0.02569 0.02599 0.02642 Eigenvalues --- 0.02669 0.02737 0.02798 0.02837 0.02962 Eigenvalues --- 0.03249 0.03362 0.03428 0.03503 0.03719 Eigenvalues --- 0.04083 0.04234 0.04442 0.04792 0.04857 Eigenvalues --- 0.04961 0.05028 0.05207 0.05295 0.05358 Eigenvalues --- 0.05443 0.05463 0.05507 0.05629 0.05726 Eigenvalues --- 0.05835 0.05848 0.06000 0.06287 0.06376 Eigenvalues --- 0.06561 0.06709 0.07066 0.07090 0.07280 Eigenvalues --- 0.07557 0.07699 0.08178 0.08580 0.08860 Eigenvalues --- 0.10650 0.10839 0.11422 0.11583 0.12680 Eigenvalues --- 0.13426 0.13898 0.14352 0.14788 0.15185 Eigenvalues --- 0.15284 0.15621 0.15833 0.15970 0.15997 Eigenvalues --- 0.16001 0.16029 0.16053 0.16095 0.16224 Eigenvalues --- 0.16387 0.16517 0.16570 0.16687 0.17191 Eigenvalues --- 0.17340 0.17806 0.18501 0.18784 0.19946 Eigenvalues --- 0.20213 0.20811 0.21420 0.22043 0.22160 Eigenvalues --- 0.22420 0.22757 0.23255 0.24080 0.24528 Eigenvalues --- 0.24642 0.24814 0.25005 0.25084 0.25404 Eigenvalues --- 0.25572 0.25855 0.26333 0.26751 0.27000 Eigenvalues --- 0.27630 0.27838 0.28062 0.28922 0.30707 Eigenvalues --- 0.33632 0.33852 0.33961 0.34059 0.34288 Eigenvalues --- 0.34347 0.34408 0.34433 0.34448 0.34507 Eigenvalues --- 0.34856 0.36573 0.37155 0.37568 0.38207 Eigenvalues --- 0.38514 0.38889 0.40938 0.41272 0.41468 Eigenvalues --- 0.41678 0.41973 0.42979 0.45489 0.48500 Eigenvalues --- 0.48863 0.49719 0.51157 0.51254 0.51332 Eigenvalues --- 0.51438 0.51492 0.51744 0.53829 0.55246 Eigenvalues --- 0.56206 0.57299 0.61034 0.62411 0.63244 Eigenvalues --- 0.67732 0.73550 0.76266 0.78831 0.84586 Eigenvalues --- 0.91033 0.92798 0.93499 0.94338 0.94787 Eigenvalues --- 0.95918 0.96932 0.98839 1.00581 1.02967 Eigenvalues --- 1.128111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.254 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.81887 0.53042 -0.34705 -0.06958 0.06734 Cosine: 0.796 > 0.670 Length: 0.925 GDIIS step was calculated using 5 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.07896121 RMS(Int)= 0.00070735 Iteration 2 RMS(Cart)= 0.00349146 RMS(Int)= 0.00003238 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00003237 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003237 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.13096 0.00233 0.00187 0.00405 0.00592 3.13688 R2 3.02388 0.00024 0.00161 0.00142 0.00303 3.02691 R3 3.01636 -0.00072 0.00068 -0.00426 -0.00358 3.01278 R4 2.78595 0.00066 -0.00011 -0.00002 -0.00014 2.78581 R5 3.08999 0.00009 0.00190 -0.00447 -0.00257 3.08742 R6 3.04112 0.00030 0.00136 0.00123 0.00259 3.04371 R7 2.98605 0.00131 0.00031 -0.00368 -0.00337 2.98268 R8 2.79576 0.00024 0.00014 0.00124 0.00138 2.79714 R9 2.73480 0.00015 0.00026 -0.00021 0.00005 2.73485 R10 2.67983 0.00044 0.00165 0.00171 0.00336 2.68318 R11 1.87063 0.00121 0.00099 0.00396 0.00495 1.87558 R12 1.87897 0.00163 -0.00245 -0.00029 -0.00274 1.87623 R13 2.69065 0.00057 -0.00102 0.00036 -0.00066 2.68999 R14 1.85316 -0.00022 0.00032 -0.00005 0.00026 1.85342 R15 2.67114 0.00090 0.00043 0.00174 0.00217 2.67330 R16 1.84710 -0.00001 0.00008 -0.00174 -0.00167 1.84544 R17 2.70227 -0.00028 -0.00001 -0.00188 -0.00189 2.70038 R18 1.83411 -0.00025 0.00025 0.00013 0.00038 1.83448 R19 2.67785 0.00003 -0.00003 0.00018 0.00015 2.67800 R20 1.83370 -0.00001 -0.00004 0.00009 0.00005 1.83375 R21 2.71230 -0.00008 0.00126 0.00011 0.00137 2.71367 R22 1.83349 -0.00005 0.00001 0.00006 0.00007 1.83356 R23 2.54110 -0.00001 0.00037 -0.00114 -0.00077 2.54032 R24 1.84610 0.00094 -0.00030 -0.00104 -0.00133 1.84476 R25 2.66524 0.00045 0.00024 -0.00086 -0.00063 2.66461 R26 2.70552 -0.00073 0.00096 0.00086 0.00187 2.70739 R27 2.69437 -0.00084 0.00128 -0.00179 -0.00051 2.69386 R28 2.70339 0.00031 -0.00089 0.00026 -0.00063 2.70276 R29 2.27587 -0.00002 0.00011 -0.00001 0.00010 2.27596 R30 2.31439 -0.00040 0.00040 0.00013 0.00053 2.31492 R31 2.30287 0.00014 -0.00000 0.00010 0.00010 2.30297 R32 2.78619 -0.00087 0.00030 0.00067 0.00097 2.78716 R33 2.63942 0.00079 -0.00092 -0.00173 -0.00265 2.63677 R34 2.61148 0.00046 0.00003 0.00021 0.00024 2.61172 R35 2.60326 0.00076 -0.00029 -0.00038 -0.00066 2.60260 R36 2.67236 0.00035 0.00015 -0.00072 -0.00056 2.67180 R37 1.91540 0.00059 -0.00027 -0.00041 -0.00068 1.91471 R38 2.86256 -0.00012 0.00003 -0.00069 -0.00066 2.86189 R39 2.06962 0.00006 -0.00006 0.00014 0.00008 2.06970 R40 2.06638 0.00025 -0.00043 0.00085 0.00042 2.06681 R41 2.90271 0.00123 -0.00126 -0.00021 -0.00147 2.90124 R42 2.07158 0.00007 -0.00026 0.00023 -0.00003 2.07155 R43 2.92276 0.00015 -0.00104 0.00121 0.00012 2.92289 R44 2.06747 -0.00008 -0.00007 -0.00027 -0.00034 2.06713 R45 2.90707 0.00038 -0.00026 -0.00009 -0.00031 2.90676 R46 2.07562 0.00017 -0.00027 -0.00024 -0.00051 2.07512 R47 2.92048 0.00003 0.00056 -0.00039 0.00018 2.92066 R48 2.06765 0.00022 -0.00017 0.00007 -0.00010 2.06755 R49 2.93577 -0.00074 0.00027 -0.00224 -0.00198 2.93379 R50 2.07090 0.00002 -0.00008 0.00010 0.00002 2.07092 R51 2.06137 -0.00015 0.00074 -0.00081 -0.00007 2.06130 R52 2.89935 0.00035 -0.00086 0.00022 -0.00063 2.89872 R53 2.07526 -0.00004 0.00012 -0.00014 -0.00002 2.07524 R54 2.90427 0.00016 -0.00027 -0.00032 -0.00058 2.90369 R55 2.06800 0.00002 -0.00017 -0.00002 -0.00019 2.06781 R56 2.91463 0.00050 -0.00024 -0.00023 -0.00047 2.91416 R57 2.07542 -0.00011 0.00023 -0.00008 0.00015 2.07557 R58 2.74724 0.00090 -0.00058 -0.00070 -0.00128 2.74596 R59 2.55072 -0.00003 0.00001 0.00005 0.00005 2.55078 R60 2.04787 0.00061 -0.00035 -0.00054 -0.00089 2.04698 R61 2.04241 0.00057 -0.00023 -0.00036 -0.00059 2.04182 A1 1.71358 -0.00041 -0.00288 -0.00523 -0.00815 1.70544 A2 1.81836 0.00365 0.00357 0.00509 0.00869 1.82704 A3 1.97241 -0.00155 0.00098 -0.00123 -0.00029 1.97212 A4 1.82716 -0.00269 0.00372 0.00132 0.00507 1.83223 A5 2.02785 0.00015 -0.00201 -0.00286 -0.00486 2.02299 A6 2.06153 0.00092 -0.00285 0.00241 -0.00043 2.06110 A7 1.78187 -0.00126 0.00010 0.00307 0.00318 1.78505 A8 1.85160 0.00006 -0.00079 0.00291 0.00213 1.85373 A9 1.95575 0.00234 0.00231 0.00005 0.00236 1.95811 A10 1.86165 0.00061 -0.00075 -0.00258 -0.00333 1.85832 A11 1.97921 -0.00128 -0.00118 -0.00298 -0.00417 1.97504 A12 2.01453 -0.00052 0.00020 0.00011 0.00029 2.01482 A13 2.19892 0.00716 0.00874 0.01030 0.01904 2.21796 A14 2.07135 -0.00013 -0.00139 0.00153 0.00015 2.07149 A15 2.24687 0.00109 -0.00068 -0.00683 -0.00751 2.23936 A16 1.93907 0.00148 -0.00414 0.00455 0.00041 1.93948 A17 1.96453 0.00110 -0.00350 0.00386 0.00036 1.96489 A18 1.87605 0.00153 -0.00249 0.00454 0.00204 1.87809 A19 1.84290 -0.00019 -0.00022 0.00364 0.00342 1.84631 A20 1.88765 0.00045 -0.00039 -0.00072 -0.00111 1.88653 A21 1.90325 0.00008 -0.00045 0.00104 0.00059 1.90384 A22 1.90515 0.00028 0.00079 -0.00177 -0.00098 1.90416 A23 1.88979 -0.00008 0.00064 -0.00060 0.00004 1.88983 A24 1.95266 -0.00039 -0.00032 0.00119 0.00121 1.95387 A25 2.03310 -0.00017 0.00167 -0.00252 -0.00087 2.03223 A26 2.08263 -0.00127 0.00233 -0.00062 0.00172 2.08435 A27 2.09002 0.00091 -0.00202 0.00070 -0.00132 2.08870 A28 2.10666 0.00034 -0.00007 -0.00038 -0.00044 2.10622 A29 2.24445 0.00018 -0.00011 -0.00038 -0.00050 2.24396 A30 2.01057 -0.00014 0.00006 0.00016 0.00019 2.01076 A31 2.02816 -0.00003 0.00011 0.00023 0.00031 2.02846 A32 1.89542 0.00003 0.00012 -0.00060 -0.00048 1.89494 A33 1.90758 -0.00005 -0.00112 0.00123 0.00010 1.90768 A34 1.90844 0.00004 -0.00015 0.00182 0.00167 1.91010 A35 1.90759 0.00014 -0.00051 -0.00046 -0.00097 1.90662 A36 1.92027 -0.00015 0.00157 -0.00166 -0.00008 1.92019 A37 1.92424 -0.00001 0.00008 -0.00033 -0.00024 1.92400 A38 1.77736 -0.00054 0.00075 -0.00383 -0.00308 1.77428 A39 2.01060 0.00137 -0.00186 -0.00122 -0.00307 2.00753 A40 1.89793 -0.00071 0.00003 0.00103 0.00106 1.89899 A41 1.94603 0.00003 0.00051 0.00098 0.00146 1.94749 A42 1.92916 -0.00013 -0.00024 0.00121 0.00096 1.93012 A43 1.89977 -0.00009 0.00080 0.00164 0.00244 1.90221 A44 1.91783 -0.00021 0.00135 -0.00174 -0.00043 1.91740 A45 1.88815 0.00017 -0.00031 -0.00175 -0.00196 1.88620 A46 1.91633 0.00013 -0.00174 0.00435 0.00257 1.91890 A47 2.02570 -0.00009 -0.00034 0.00388 0.00348 2.02919 A48 1.83551 0.00016 0.00038 -0.00239 -0.00199 1.83353 A49 1.87797 -0.00015 0.00053 -0.00208 -0.00155 1.87642 A50 1.92829 -0.00075 0.00199 -0.00288 -0.00096 1.92732 A51 1.87005 0.00024 -0.00171 0.00098 -0.00055 1.86950 A52 1.90290 0.00036 -0.00120 0.00069 -0.00055 1.90235 A53 1.96003 0.00022 0.00106 -0.00034 0.00063 1.96066 A54 1.90601 0.00002 0.00036 -0.00106 -0.00066 1.90535 A55 1.89542 -0.00008 -0.00064 0.00277 0.00211 1.89753 A56 1.96989 -0.00013 -0.00030 -0.00298 -0.00328 1.96661 A57 1.95066 0.00019 0.00054 0.00174 0.00228 1.95294 A58 1.85205 0.00005 0.00099 0.00071 0.00169 1.85374 A59 1.89295 0.00005 -0.00077 0.00262 0.00184 1.89479 A60 1.88957 0.00013 -0.00081 -0.00031 -0.00112 1.88845 A61 1.90687 -0.00030 0.00038 -0.00194 -0.00156 1.90531 A62 1.88697 0.00045 -0.00176 -0.00312 -0.00489 1.88209 A63 1.92581 -0.00023 0.00064 -0.00174 -0.00110 1.92471 A64 1.92238 0.00016 -0.00105 0.00178 0.00076 1.92315 A65 1.81312 -0.00013 -0.00023 0.00191 0.00176 1.81488 A66 1.94834 -0.00028 0.00233 0.00091 0.00319 1.95154 A67 1.96340 0.00003 0.00007 0.00005 0.00006 1.96346 A68 1.88496 0.00023 0.00132 -0.00072 0.00052 1.88548 A69 1.95311 0.00002 -0.00086 0.00469 0.00377 1.95688 A70 1.94096 -0.00005 -0.00037 0.00011 -0.00024 1.94072 A71 1.80903 0.00001 -0.00040 -0.00001 -0.00022 1.80881 A72 1.94193 0.00002 -0.00119 0.00009 -0.00113 1.94080 A73 1.92952 -0.00021 0.00147 -0.00407 -0.00264 1.92688 A74 1.93367 -0.00015 0.00017 -0.00189 -0.00171 1.93196 A75 1.85509 -0.00007 0.00170 -0.00042 0.00128 1.85637 A76 1.96265 -0.00001 -0.00035 -0.00022 -0.00058 1.96207 A77 1.92552 0.00009 -0.00072 0.00103 0.00030 1.92582 A78 1.89666 0.00021 -0.00067 0.00064 -0.00003 1.89663 A79 1.88965 -0.00007 -0.00012 0.00094 0.00082 1.89047 A80 1.83141 0.00028 -0.00153 0.00103 -0.00050 1.83090 A81 1.92958 0.00015 0.00040 -0.00040 -0.00000 1.92958 A82 1.94640 -0.00020 -0.00074 0.00008 -0.00065 1.94575 A83 1.94896 -0.00040 0.00031 -0.00024 0.00006 1.94902 A84 1.91077 0.00009 0.00083 -0.00001 0.00082 1.91159 A85 1.89673 0.00008 0.00068 -0.00043 0.00025 1.89698 A86 1.97443 0.00063 0.00077 0.00037 0.00113 1.97555 A87 1.96727 -0.00050 -0.00044 0.00023 -0.00020 1.96707 A88 1.81033 -0.00010 0.00045 -0.00014 0.00031 1.81065 A89 1.98132 -0.00023 -0.00026 -0.00147 -0.00172 1.97960 A90 1.88213 -0.00012 0.00016 0.00008 0.00024 1.88237 A91 1.83155 0.00033 -0.00069 0.00112 0.00043 1.83197 A92 2.14834 0.00058 -0.00042 -0.00048 -0.00090 2.14744 A93 1.99653 -0.00047 -0.00004 0.00032 0.00028 1.99681 A94 2.13586 -0.00012 0.00073 -0.00035 0.00038 2.13624 A95 2.14482 -0.00019 0.00033 -0.00001 0.00032 2.14514 A96 2.13975 0.00063 -0.00052 -0.00073 -0.00126 2.13848 A97 1.99860 -0.00043 0.00020 0.00072 0.00092 1.99952 A98 2.10138 0.00006 -0.00008 -0.00005 -0.00014 2.10125 A99 2.21746 0.00004 0.00006 -0.00005 0.00001 2.21747 A100 1.96433 -0.00009 0.00002 0.00010 0.00012 1.96445 A101 2.15744 -0.00013 0.00009 -0.00024 -0.00015 2.15729 A102 2.00022 -0.00010 0.00024 0.00024 0.00048 2.00070 A103 2.12551 0.00023 -0.00032 -0.00002 -0.00033 2.12518 A104 2.09462 0.00013 -0.00011 -0.00000 -0.00012 2.09450 A105 2.06740 -0.00014 0.00049 0.00014 0.00063 2.06803 A106 2.12114 0.00001 -0.00037 -0.00012 -0.00049 2.12065 D1 -2.25022 -0.00052 -0.00840 -0.03799 -0.04638 -2.29659 D2 -0.37414 -0.00265 -0.00452 -0.03705 -0.04159 -0.41574 D3 1.88526 0.00024 -0.00478 -0.03094 -0.03571 1.84954 D4 -2.91729 0.00215 0.00894 0.00173 0.01059 -2.90670 D5 1.49710 -0.00096 0.00510 -0.00230 0.00283 1.49994 D6 -0.81038 0.00009 0.00722 -0.00451 0.00276 -0.80762 D7 0.76594 0.00030 0.00814 -0.06019 -0.05207 0.71387 D8 2.55648 0.00019 0.00733 -0.06378 -0.05641 2.50007 D9 -1.43865 -0.00138 0.00580 -0.06457 -0.05879 -1.49744 D10 -2.36388 0.00088 0.00159 0.06880 0.07038 -2.29349 D11 1.97269 0.00069 0.00262 0.06942 0.07204 2.04473 D12 -0.24031 -0.00024 0.00139 0.06715 0.06855 -0.17176 D13 -0.64379 0.00128 0.00566 0.00675 0.01242 -0.63137 D14 1.29526 0.00105 0.00461 0.01029 0.01489 1.31015 D15 -2.75114 -0.00008 0.00343 0.00625 0.00969 -2.74144 D16 1.43643 -0.00112 -0.01367 0.00412 -0.00955 1.42688 D17 -0.45372 0.00003 -0.01317 0.00053 -0.01264 -0.46635 D18 -2.66965 0.00162 -0.01114 0.00653 -0.00461 -2.67427 D19 2.84145 0.00004 -0.00244 -0.00616 -0.00860 2.83285 D20 0.76171 -0.00012 -0.00124 -0.00597 -0.00721 0.75450 D21 -1.34613 -0.00010 -0.00056 -0.00745 -0.00800 -1.35413 D22 -2.74586 -0.00057 0.00403 -0.01762 -0.01359 -2.75945 D23 -0.63705 -0.00017 0.00416 -0.01963 -0.01547 -0.65251 D24 1.50029 0.00012 0.00393 -0.01754 -0.01361 1.48668 D25 -1.34288 0.00023 -0.00697 0.00122 -0.00574 -1.34862 D26 0.79641 0.00034 -0.00780 0.00376 -0.00404 0.79237 D27 2.87353 0.00011 -0.00645 0.00282 -0.00362 2.86991 D28 -2.17404 -0.00054 0.00642 -0.03142 -0.02504 -2.19907 D29 -0.20202 -0.00057 0.00553 -0.03174 -0.02615 -0.22817 D30 1.97604 -0.00058 0.00534 -0.03164 -0.02631 1.94972 D31 -2.75798 0.00029 -0.00339 -0.01242 -0.01573 -2.77371 D32 1.54498 0.00014 -0.00323 -0.01447 -0.01777 1.52721 D33 -0.62253 0.00044 -0.00423 -0.01271 -0.01694 -0.63947 D34 -1.15059 -0.00011 -0.00146 -0.01257 -0.01403 -1.16462 D35 3.04050 -0.00010 -0.00172 -0.01251 -0.01422 3.02628 D36 0.97574 0.00004 -0.00244 -0.01326 -0.01570 0.96004 D37 3.08268 0.00019 -0.00253 0.00406 0.00154 3.08422 D38 -1.09673 -0.00005 -0.00287 0.00418 0.00132 -1.09541 D39 1.01563 0.00002 -0.00222 0.00342 0.00120 1.01682 D40 -3.04688 -0.00003 -0.00556 -0.00216 -0.00772 -3.05460 D41 0.02108 -0.00021 -0.00155 -0.00980 -0.01136 0.00973 D42 -2.22853 -0.00001 -0.00401 0.00524 0.00122 -2.22732 D43 -0.00094 -0.00014 -0.00372 0.00772 0.00395 0.00302 D44 2.04391 -0.00015 -0.00423 0.00663 0.00239 2.04630 D45 2.39155 0.00017 0.00713 -0.01098 -0.00384 2.38770 D46 0.25129 0.00020 0.00570 -0.00945 -0.00369 0.24761 D47 -1.79691 -0.00002 0.00806 -0.01363 -0.00558 -1.80249 D48 3.13017 0.00099 -0.00546 -0.00146 -0.00693 3.12325 D49 0.97692 -0.00033 -0.00396 0.00182 -0.00214 0.97477 D50 -1.13875 -0.00015 -0.00515 -0.00176 -0.00691 -1.14566 D51 -0.87546 -0.00006 0.00564 -0.00580 -0.00017 -0.87563 D52 1.40194 -0.00027 0.00556 -0.00733 -0.00177 1.40017 D53 -2.90988 -0.00016 0.00481 -0.00599 -0.00119 -2.91107 D54 1.17385 -0.00013 0.01790 -0.01127 0.00667 1.18052 D55 -0.97490 -0.00013 0.01749 -0.01041 0.00703 -0.96787 D56 -3.04788 0.00000 0.01674 -0.00835 0.00838 -3.03950 D57 -1.87392 -0.00001 0.01482 -0.00770 0.00716 -1.86675 D58 2.26052 -0.00001 0.01440 -0.00684 0.00752 2.26805 D59 0.18754 0.00012 0.01365 -0.00478 0.00887 0.19641 D60 0.08284 0.00015 -0.00085 -0.00349 -0.00436 0.07848 D61 -3.06498 -0.00019 -0.00045 -0.00771 -0.00818 -3.07316 D62 3.12969 0.00006 0.00213 -0.00704 -0.00491 3.12478 D63 -0.01813 -0.00028 0.00253 -0.01126 -0.00872 -0.02685 D64 3.07388 -0.00002 0.00037 0.00585 0.00620 3.08007 D65 -0.07244 -0.00007 0.00260 0.00208 0.00466 -0.06778 D66 0.02743 0.00019 -0.00292 0.00949 0.00658 0.03401 D67 -3.11889 0.00014 -0.00069 0.00571 0.00504 -3.11385 D68 3.13725 -0.00011 -0.00073 0.00107 0.00033 3.13757 D69 0.00186 0.00024 -0.00114 0.00526 0.00412 0.00598 D70 -0.00820 -0.00015 0.00179 0.00467 0.00646 -0.00174 D71 3.13960 0.00019 0.00138 0.00886 0.01025 -3.13334 D72 -3.14022 0.00005 0.00043 0.00177 0.00220 -3.13802 D73 0.00622 -0.00008 -0.00008 0.00289 0.00282 0.00904 D74 0.00526 0.00010 -0.00211 -0.00187 -0.00398 0.00128 D75 -3.13149 -0.00004 -0.00262 -0.00074 -0.00336 -3.13485 D76 1.19278 0.00000 0.01559 -0.00537 0.01016 1.20293 D77 -3.00367 -0.00006 0.01547 -0.00632 0.00922 -2.99445 D78 -0.90009 -0.00000 0.01561 -0.00377 0.01184 -0.88825 D79 -3.01068 0.00005 0.01401 -0.00450 0.00944 -3.00124 D80 -0.92393 -0.00001 0.01389 -0.00545 0.00850 -0.91543 D81 1.17965 0.00004 0.01402 -0.00290 0.01112 1.19077 D82 -0.89545 0.00003 0.01478 -0.00624 0.00847 -0.88698 D83 1.19129 -0.00003 0.01466 -0.00719 0.00753 1.19883 D84 -2.98831 0.00003 0.01479 -0.00464 0.01015 -2.97816 D85 -0.84815 -0.00001 -0.00023 0.01039 0.01016 -0.83799 D86 -3.01939 -0.00020 -0.00014 0.00828 0.00814 -3.01124 D87 1.19660 0.00006 0.00029 0.00931 0.00960 1.20620 D88 1.16599 0.00023 -0.00014 0.00535 0.00521 1.17120 D89 -1.00525 0.00004 -0.00005 0.00324 0.00319 -1.00206 D90 -3.07245 0.00030 0.00038 0.00427 0.00465 -3.06780 D91 -2.98450 0.00003 0.00041 0.00863 0.00905 -2.97545 D92 1.12745 -0.00016 0.00050 0.00652 0.00703 1.13448 D93 -0.93975 0.00010 0.00093 0.00755 0.00849 -0.93126 D94 1.80275 -0.00018 0.00004 -0.00549 -0.00544 1.79731 D95 -0.24334 -0.00005 0.00019 -0.00305 -0.00287 -0.24621 D96 -2.36332 0.00014 -0.00094 -0.00478 -0.00574 -2.36907 D97 -2.31625 -0.00037 0.00133 -0.00640 -0.00507 -2.32132 D98 1.92084 -0.00025 0.00147 -0.00397 -0.00250 1.91834 D99 -0.19914 -0.00005 0.00034 -0.00569 -0.00537 -0.20452 D100 -0.26665 -0.00033 0.00198 -0.00856 -0.00658 -0.27323 D101 -2.31275 -0.00021 0.00213 -0.00612 -0.00401 -2.31675 D102 1.85046 -0.00001 0.00099 -0.00785 -0.00689 1.84357 D103 -2.46273 -0.00045 -0.00462 0.00211 -0.00254 -2.46527 D104 -0.38834 -0.00032 -0.00521 0.00715 0.00192 -0.38642 D105 1.68560 -0.00055 -0.00426 0.00240 -0.00187 1.68372 D106 1.70006 0.00018 -0.00660 0.00524 -0.00136 1.69870 D107 -2.50874 0.00031 -0.00720 0.01029 0.00309 -2.50564 D108 -0.43480 0.00008 -0.00625 0.00553 -0.00070 -0.43550 D109 -0.40963 0.00006 -0.00730 0.00491 -0.00238 -0.41201 D110 1.66476 0.00019 -0.00790 0.00996 0.00208 1.66684 D111 -2.54449 -0.00004 -0.00695 0.00520 -0.00171 -2.54620 D112 3.03386 0.00003 0.00196 -0.00506 -0.00310 3.03076 D113 -1.19989 -0.00009 0.00372 -0.00610 -0.00238 -1.20228 D114 0.86929 0.00000 0.00275 -0.00397 -0.00122 0.86807 D115 -1.06669 0.00004 0.00139 -0.00579 -0.00440 -1.07109 D116 0.98274 -0.00009 0.00315 -0.00683 -0.00368 0.97906 D117 3.05192 0.00001 0.00217 -0.00469 -0.00252 3.04940 D118 0.98952 0.00005 0.00019 -0.00576 -0.00556 0.98396 D119 3.03895 -0.00007 0.00196 -0.00680 -0.00484 3.03410 D120 -1.17505 0.00002 0.00098 -0.00466 -0.00368 -1.17873 D121 0.38193 0.00004 0.00601 0.00241 0.00843 0.39035 D122 -1.64491 -0.00025 0.00509 0.00107 0.00617 -1.63874 D123 2.55581 -0.00018 0.00598 0.00295 0.00890 2.56472 D124 2.40079 0.00038 0.00415 -0.00097 0.00320 2.40399 D125 0.37396 0.00010 0.00323 -0.00232 0.00094 0.37491 D126 -1.70851 0.00017 0.00412 -0.00044 0.00368 -1.70483 D127 -1.77249 -0.00002 0.00684 0.00135 0.00821 -1.76429 D128 2.48386 -0.00031 0.00592 0.00001 0.00595 2.48981 D129 0.40139 -0.00024 0.00681 0.00189 0.00868 0.41007 D130 -2.99660 0.00016 -0.00135 0.00217 0.00082 -2.99578 D131 1.19567 0.00003 -0.00106 0.00215 0.00109 1.19677 D132 -0.90563 0.00013 -0.00265 0.00284 0.00019 -0.90545 D133 1.18920 0.00034 -0.00219 0.00412 0.00194 1.19114 D134 -0.90171 0.00020 -0.00189 0.00410 0.00221 -0.89950 D135 -3.00302 0.00030 -0.00348 0.00479 0.00131 -3.00171 D136 -0.88427 0.00007 -0.00089 0.00218 0.00130 -0.88297 D137 -2.97518 -0.00006 -0.00059 0.00216 0.00157 -2.97360 D138 1.20670 0.00004 -0.00218 0.00285 0.00067 1.20737 D139 -1.20895 -0.00030 -0.00082 0.00220 0.00138 -1.20757 D140 2.80392 0.00004 -0.00067 0.00288 0.00222 2.80613 D141 0.78260 -0.00015 0.00023 0.00229 0.00252 0.78512 D142 0.82313 -0.00011 -0.00228 0.00308 0.00080 0.82393 D143 -1.44719 0.00023 -0.00213 0.00376 0.00163 -1.44556 D144 2.81468 0.00004 -0.00123 0.00317 0.00193 2.81662 D145 2.93264 -0.00020 -0.00062 0.00264 0.00203 2.93467 D146 0.66232 0.00014 -0.00046 0.00332 0.00286 0.66518 D147 -1.35900 -0.00005 0.00044 0.00273 0.00317 -1.35583 D148 0.26180 -0.00015 0.00215 0.00466 0.00682 0.26862 D149 -2.95283 -0.00029 0.00605 -0.00292 0.00314 -2.94969 D150 2.53571 0.00008 0.00260 0.00406 0.00666 2.54236 D151 -0.67893 -0.00007 0.00650 -0.00352 0.00298 -0.67594 D152 -1.69653 0.00001 0.00221 0.00409 0.00630 -1.69023 D153 1.37202 -0.00013 0.00612 -0.00349 0.00263 1.37465 D154 -3.13460 -0.00019 -0.00061 -0.00414 -0.00475 -3.13935 D155 -0.00027 -0.00017 0.00020 -0.00124 -0.00104 -0.00131 D156 0.00176 -0.00004 -0.00007 -0.00535 -0.00542 -0.00366 D157 3.13608 -0.00003 0.00074 -0.00245 -0.00170 3.13438 D158 -0.01828 -0.00001 0.00156 -0.00044 0.00111 -0.01717 D159 3.13081 -0.00003 0.00071 -0.00344 -0.00272 3.12809 D160 3.12836 0.00005 -0.00083 0.00360 0.00276 3.13112 D161 -0.00574 0.00003 -0.00168 0.00061 -0.00107 -0.00681 Item Value Threshold Converged? Maximum Force 0.007162 0.002500 NO RMS Force 0.000686 0.001667 YES Maximum Displacement 0.333441 0.010000 NO RMS Displacement 0.079668 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.109709 -0.841976 -1.838602 2 15 0 -2.194923 -2.301659 -0.349884 3 8 0 -1.335367 -0.964075 -0.725796 4 8 0 0.947486 -0.075640 -0.910842 5 8 0 -3.711628 -1.763461 -0.414549 6 8 0 0.460797 -2.324378 -1.975653 7 8 0 -1.892785 -2.607222 1.168862 8 8 0 -3.476046 -0.806557 2.297632 9 8 0 4.593618 3.787849 0.610995 10 8 0 3.240459 3.615188 -1.639424 11 8 0 -4.268640 2.354550 0.564615 12 8 0 -5.856494 0.264649 2.997899 13 8 0 -6.655661 0.706945 -1.767028 14 8 0 3.279591 0.866237 0.559434 15 8 0 -5.590421 -0.775508 0.185718 16 8 0 -0.516492 -0.138241 -3.068447 17 8 0 -1.932369 -3.416698 -1.287274 18 8 0 -7.351246 2.308802 -0.362289 19 8 0 5.530495 -0.008043 -1.283184 20 8 0 8.137748 -2.767203 1.257468 21 7 0 5.540662 0.341075 0.993391 22 7 0 6.813519 -1.361708 0.033292 23 6 0 2.107277 0.527814 -1.531470 24 6 0 -4.210825 -0.490369 -0.032324 25 6 0 4.530917 1.412963 0.910890 26 6 0 2.700959 1.534339 -0.568139 27 6 0 -3.555234 0.116026 1.216493 28 6 0 4.840253 2.570886 -0.066804 29 6 0 3.813503 2.376853 -1.215011 30 6 0 -4.329266 1.395710 1.606356 31 6 0 -5.815271 1.077393 1.814734 32 6 0 -6.406081 0.317262 0.617160 33 6 0 -6.830393 1.238282 -0.544637 34 6 0 5.930415 -0.324487 -0.169382 35 6 0 7.358149 -1.830527 1.250901 36 6 0 6.005228 -0.067632 2.229202 37 6 0 6.875218 -1.085267 2.401058 38 1 0 -0.274297 -2.991202 -1.983936 39 1 0 -2.442686 -2.056396 1.785273 40 1 0 -4.367568 -0.867001 2.701961 41 1 0 3.973558 4.286395 0.044734 42 1 0 3.816485 3.995679 -2.321928 43 1 0 -3.353425 2.662921 0.470155 44 1 0 -6.781352 0.069480 3.216961 45 1 0 -6.289443 -0.191707 -1.660779 46 1 0 7.108903 -1.847134 -0.805595 47 1 0 1.800535 1.042913 -2.448056 48 1 0 2.842295 -0.248663 -1.761757 49 1 0 -4.088676 0.203713 -0.871977 50 1 0 4.483351 1.836609 1.918279 51 1 0 1.908164 2.207837 -0.216413 52 1 0 -2.524015 0.382266 0.965975 53 1 0 5.876742 2.538713 -0.421223 54 1 0 4.273290 1.848037 -2.050941 55 1 0 -3.922393 1.778298 2.551900 56 1 0 -6.373544 2.008906 1.948781 57 1 0 -7.334720 -0.165747 0.949858 58 1 0 5.619670 0.500587 3.066955 59 1 0 7.225887 -1.368569 3.383003 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1667202 0.0371280 0.0354262 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 4968.9785829799 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.21611074 A.U. after 12 cycles Convg = 0.7436D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003933623 RMS 0.000650928 Step number 31 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.38D-01 RLast= 1.98D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00193 0.00299 0.00353 0.00430 0.00545 Eigenvalues --- 0.00718 0.00950 0.00988 0.01008 0.01178 Eigenvalues --- 0.01332 0.01371 0.01392 0.01493 0.01614 Eigenvalues --- 0.02028 0.02447 0.02566 0.02603 0.02643 Eigenvalues --- 0.02671 0.02739 0.02798 0.02842 0.02952 Eigenvalues --- 0.03253 0.03353 0.03455 0.03510 0.03712 Eigenvalues --- 0.04072 0.04234 0.04438 0.04794 0.04865 Eigenvalues --- 0.05010 0.05054 0.05239 0.05286 0.05353 Eigenvalues --- 0.05457 0.05486 0.05544 0.05627 0.05716 Eigenvalues --- 0.05847 0.05853 0.05975 0.06288 0.06372 Eigenvalues --- 0.06572 0.06712 0.07073 0.07170 0.07300 Eigenvalues --- 0.07556 0.07712 0.08180 0.08579 0.08913 Eigenvalues --- 0.10706 0.10854 0.11454 0.11607 0.12675 Eigenvalues --- 0.13393 0.13885 0.14354 0.14807 0.15266 Eigenvalues --- 0.15376 0.15673 0.15847 0.15979 0.16000 Eigenvalues --- 0.16012 0.16028 0.16060 0.16101 0.16223 Eigenvalues --- 0.16329 0.16550 0.16608 0.16722 0.17245 Eigenvalues --- 0.17414 0.18124 0.18569 0.18836 0.20036 Eigenvalues --- 0.20457 0.20875 0.21416 0.22071 0.22194 Eigenvalues --- 0.22422 0.22979 0.23277 0.24002 0.24592 Eigenvalues --- 0.24650 0.24798 0.24981 0.25089 0.25398 Eigenvalues --- 0.25758 0.26092 0.26459 0.26680 0.27030 Eigenvalues --- 0.27631 0.27894 0.28090 0.28833 0.30502 Eigenvalues --- 0.33630 0.33930 0.33970 0.34068 0.34287 Eigenvalues --- 0.34340 0.34423 0.34433 0.34450 0.34601 Eigenvalues --- 0.34854 0.36578 0.37494 0.37571 0.38206 Eigenvalues --- 0.38650 0.39300 0.41198 0.41336 0.41629 Eigenvalues --- 0.41833 0.42414 0.45356 0.48500 0.48762 Eigenvalues --- 0.49632 0.51143 0.51247 0.51317 0.51432 Eigenvalues --- 0.51462 0.51740 0.53563 0.54767 0.55644 Eigenvalues --- 0.56378 0.57299 0.61035 0.62393 0.63500 Eigenvalues --- 0.68064 0.73559 0.77605 0.79113 0.86681 Eigenvalues --- 0.90999 0.92825 0.93556 0.94317 0.94784 Eigenvalues --- 0.96303 0.98310 1.00472 1.01496 1.03674 Eigenvalues --- 1.191841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.315 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.05041 0.19555 -0.34293 0.12105 -0.11779 DIIS coeff's: 0.09371 Cosine: 0.717 > 0.620 Length: 1.232 GDIIS step was calculated using 6 of the last 31 vectors. Iteration 1 RMS(Cart)= 0.08456432 RMS(Int)= 0.00068054 Iteration 2 RMS(Cart)= 0.00222548 RMS(Int)= 0.00003797 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00003797 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.13688 -0.00184 -0.00035 0.00337 0.00302 3.13989 R2 3.02691 -0.00042 0.00070 0.00147 0.00217 3.02908 R3 3.01278 0.00051 -0.00063 -0.00199 -0.00263 3.01015 R4 2.78581 0.00076 -0.00014 0.00019 0.00006 2.78587 R5 3.08742 -0.00198 -0.00058 -0.00452 -0.00510 3.08232 R6 3.04371 0.00066 0.00084 0.00073 0.00158 3.04529 R7 2.98268 0.00228 -0.00118 0.00083 -0.00036 2.98233 R8 2.79714 -0.00038 -0.00024 0.00076 0.00052 2.79767 R9 2.73485 0.00004 -0.00034 -0.00008 -0.00041 2.73444 R10 2.68318 0.00038 0.00070 0.00195 0.00265 2.68584 R11 1.87558 -0.00067 0.00038 0.00276 0.00315 1.87873 R12 1.87623 0.00295 -0.00179 -0.00030 -0.00209 1.87413 R13 2.68999 0.00071 -0.00032 -0.00044 -0.00076 2.68922 R14 1.85342 -0.00046 0.00025 -0.00083 -0.00058 1.85284 R15 2.67330 0.00036 0.00107 0.00120 0.00228 2.67558 R16 1.84544 0.00056 -0.00077 -0.00016 -0.00093 1.84451 R17 2.70038 0.00014 -0.00069 -0.00094 -0.00163 2.69875 R18 1.83448 -0.00034 0.00004 -0.00015 -0.00011 1.83437 R19 2.67800 -0.00003 0.00007 0.00031 0.00039 2.67839 R20 1.83375 -0.00013 -0.00001 0.00001 0.00000 1.83375 R21 2.71367 -0.00031 0.00080 0.00047 0.00127 2.71494 R22 1.83356 -0.00009 0.00003 -0.00005 -0.00002 1.83355 R23 2.54032 0.00033 -0.00061 -0.00052 -0.00113 2.53919 R24 1.84476 0.00158 -0.00084 0.00036 -0.00048 1.84428 R25 2.66461 0.00058 0.00060 0.00050 0.00110 2.66571 R26 2.70739 -0.00107 0.00052 -0.00053 0.00003 2.70742 R27 2.69386 -0.00062 0.00028 -0.00166 -0.00138 2.69248 R28 2.70276 0.00030 -0.00031 0.00051 0.00020 2.70296 R29 2.27596 0.00008 0.00015 0.00022 0.00038 2.27634 R30 2.31492 -0.00047 0.00021 -0.00019 0.00002 2.31493 R31 2.30297 0.00019 0.00016 0.00009 0.00025 2.30322 R32 2.78716 -0.00116 -0.00059 -0.00031 -0.00090 2.78626 R33 2.63677 0.00155 -0.00109 0.00041 -0.00069 2.63609 R34 2.61172 0.00050 0.00017 0.00060 0.00076 2.61247 R35 2.60260 0.00112 -0.00035 0.00052 0.00017 2.60277 R36 2.67180 0.00057 -0.00053 0.00010 -0.00043 2.67137 R37 1.91471 0.00089 -0.00047 0.00034 -0.00014 1.91458 R38 2.86189 0.00016 -0.00060 0.00080 0.00020 2.86209 R39 2.06970 0.00005 -0.00004 0.00032 0.00028 2.06998 R40 2.06681 0.00011 0.00024 0.00015 0.00039 2.06720 R41 2.90124 0.00207 -0.00056 0.00116 0.00061 2.90185 R42 2.07155 0.00009 0.00006 0.00021 0.00027 2.07182 R43 2.92289 -0.00028 -0.00003 -0.00076 -0.00084 2.92204 R44 2.06713 0.00003 -0.00006 0.00000 -0.00006 2.06707 R45 2.90676 0.00039 -0.00041 0.00041 0.00004 2.90680 R46 2.07512 0.00026 -0.00006 -0.00014 -0.00019 2.07493 R47 2.92066 -0.00009 0.00028 -0.00115 -0.00087 2.91978 R48 2.06755 0.00022 -0.00020 0.00029 0.00009 2.06764 R49 2.93379 -0.00065 -0.00018 -0.00315 -0.00337 2.93043 R50 2.07092 0.00009 -0.00032 0.00093 0.00062 2.07153 R51 2.06130 -0.00001 0.00021 -0.00032 -0.00011 2.06119 R52 2.89872 0.00024 -0.00034 0.00020 -0.00013 2.89858 R53 2.07524 -0.00004 -0.00004 -0.00008 -0.00012 2.07511 R54 2.90369 0.00015 -0.00074 0.00048 -0.00026 2.90343 R55 2.06781 0.00004 -0.00014 -0.00002 -0.00017 2.06764 R56 2.91416 0.00072 -0.00044 0.00128 0.00084 2.91499 R57 2.07557 -0.00013 0.00016 -0.00026 -0.00010 2.07547 R58 2.74596 0.00141 -0.00081 0.00050 -0.00030 2.74566 R59 2.55078 -0.00001 0.00005 -0.00011 -0.00006 2.55072 R60 2.04698 0.00092 -0.00061 0.00046 -0.00015 2.04683 R61 2.04182 0.00079 -0.00047 0.00047 0.00000 2.04182 A1 1.70544 0.00141 -0.00067 -0.00065 -0.00131 1.70413 A2 1.82704 -0.00189 -0.00222 -0.00044 -0.00266 1.82438 A3 1.97212 0.00003 0.00172 -0.00218 -0.00044 1.97168 A4 1.83223 -0.00124 0.00292 0.00159 0.00451 1.83674 A5 2.02299 0.00044 -0.00031 -0.00108 -0.00137 2.02162 A6 2.06110 0.00105 -0.00149 0.00238 0.00089 2.06199 A7 1.78505 -0.00001 0.00155 0.00477 0.00632 1.79137 A8 1.85373 -0.00034 0.00008 -0.00131 -0.00122 1.85251 A9 1.95811 -0.00033 -0.00200 0.00022 -0.00178 1.95633 A10 1.85832 0.00120 -0.00078 -0.00245 -0.00322 1.85510 A11 1.97504 0.00017 0.00048 -0.00153 -0.00105 1.97399 A12 2.01482 -0.00060 0.00074 0.00067 0.00142 2.01624 A13 2.21796 -0.00393 -0.00077 0.00702 0.00625 2.22421 A14 2.07149 -0.00002 0.00040 0.00095 0.00136 2.07285 A15 2.23936 0.00370 0.00001 -0.00425 -0.00424 2.23512 A16 1.93948 0.00089 -0.00055 0.00392 0.00337 1.94285 A17 1.96489 0.00115 -0.00121 0.00159 0.00038 1.96527 A18 1.87809 0.00123 -0.00027 0.00114 0.00087 1.87896 A19 1.84631 -0.00097 0.00125 -0.00372 -0.00247 1.84384 A20 1.88653 0.00055 -0.00044 0.00098 0.00054 1.88707 A21 1.90384 -0.00003 -0.00018 0.00045 0.00027 1.90411 A22 1.90416 0.00038 -0.00070 0.00067 -0.00003 1.90413 A23 1.88983 0.00006 0.00012 0.00052 0.00064 1.89047 A24 1.95387 -0.00055 -0.00048 -0.00064 -0.00070 1.95317 A25 2.03223 0.00041 0.00045 0.00074 0.00117 2.03340 A26 2.08435 -0.00167 0.00085 -0.00069 0.00019 2.08454 A27 2.08870 0.00118 -0.00086 0.00033 -0.00049 2.08821 A28 2.10622 0.00047 -0.00026 0.00019 -0.00007 2.10615 A29 2.24396 0.00021 -0.00032 0.00035 0.00002 2.24398 A30 2.01076 -0.00017 0.00013 -0.00038 -0.00025 2.01050 A31 2.02846 -0.00004 0.00019 0.00003 0.00022 2.02869 A32 1.89494 0.00014 0.00029 -0.00059 -0.00030 1.89464 A33 1.90768 -0.00004 0.00063 -0.00047 0.00016 1.90785 A34 1.91010 -0.00014 0.00026 0.00026 0.00052 1.91062 A35 1.90662 0.00022 -0.00034 0.00116 0.00082 1.90744 A36 1.92019 -0.00015 -0.00030 -0.00065 -0.00095 1.91924 A37 1.92400 -0.00002 -0.00053 0.00028 -0.00025 1.92374 A38 1.77428 -0.00081 -0.00151 -0.00036 -0.00186 1.77241 A39 2.00753 0.00286 -0.00126 -0.00198 -0.00323 2.00430 A40 1.89899 -0.00132 0.00094 -0.00105 -0.00010 1.89889 A41 1.94749 -0.00047 0.00082 0.00060 0.00139 1.94888 A42 1.93012 0.00007 0.00004 0.00056 0.00059 1.93071 A43 1.90221 -0.00039 0.00086 0.00206 0.00292 1.90513 A44 1.91740 0.00006 -0.00188 0.00320 0.00127 1.91868 A45 1.88620 0.00044 -0.00067 -0.00135 -0.00189 1.88431 A46 1.91890 -0.00013 0.00141 -0.00024 0.00113 1.92003 A47 2.02919 -0.00079 0.00202 0.00017 0.00212 2.03131 A48 1.83353 0.00045 0.00021 -0.00077 -0.00053 1.83300 A49 1.87642 -0.00002 -0.00098 -0.00110 -0.00209 1.87433 A50 1.92732 -0.00062 -0.00007 -0.00284 -0.00299 1.92434 A51 1.86950 0.00023 -0.00121 -0.00180 -0.00279 1.86671 A52 1.90235 0.00032 0.00021 0.00146 0.00161 1.90396 A53 1.96066 0.00007 0.00041 0.00103 0.00132 1.96198 A54 1.90535 0.00007 -0.00023 0.00086 0.00068 1.90603 A55 1.89753 -0.00005 0.00089 0.00134 0.00222 1.89974 A56 1.96661 0.00063 -0.00006 -0.00253 -0.00260 1.96401 A57 1.95294 -0.00072 0.00057 0.00055 0.00113 1.95406 A58 1.85374 0.00008 -0.00018 0.00090 0.00071 1.85446 A59 1.89479 0.00021 0.00075 0.00185 0.00259 1.89739 A60 1.88845 -0.00004 -0.00097 0.00071 -0.00026 1.88819 A61 1.90531 -0.00016 -0.00020 -0.00153 -0.00172 1.90359 A62 1.88209 0.00057 -0.00240 -0.00218 -0.00458 1.87750 A63 1.92471 -0.00025 0.00081 -0.00323 -0.00242 1.92228 A64 1.92315 0.00020 -0.00039 0.00483 0.00447 1.92761 A65 1.81488 -0.00034 0.00057 -0.00006 0.00061 1.81548 A66 1.95154 -0.00033 0.00156 -0.00029 0.00121 1.95275 A67 1.96346 0.00013 -0.00020 0.00041 0.00017 1.96363 A68 1.88548 0.00045 0.00058 0.00449 0.00496 1.89044 A69 1.95688 -0.00040 0.00188 -0.00149 0.00033 1.95722 A70 1.94072 -0.00004 0.00016 -0.00068 -0.00048 1.94024 A71 1.80881 0.00005 -0.00040 -0.00173 -0.00193 1.80689 A72 1.94080 -0.00009 -0.00144 0.00034 -0.00113 1.93967 A73 1.92688 0.00004 -0.00082 -0.00084 -0.00172 1.92516 A74 1.93196 0.00008 -0.00061 -0.00061 -0.00121 1.93075 A75 1.85637 -0.00013 0.00023 0.00129 0.00152 1.85789 A76 1.96207 0.00006 -0.00003 -0.00039 -0.00043 1.96164 A77 1.92582 0.00003 0.00002 -0.00085 -0.00084 1.92498 A78 1.89663 0.00007 -0.00011 0.00059 0.00049 1.89712 A79 1.89047 -0.00011 0.00054 -0.00005 0.00049 1.89096 A80 1.83090 0.00004 -0.00014 -0.00041 -0.00055 1.83036 A81 1.92958 0.00026 -0.00050 0.00115 0.00065 1.93022 A82 1.94575 -0.00005 -0.00029 0.00022 -0.00007 1.94568 A83 1.94902 -0.00028 -0.00010 0.00006 -0.00004 1.94897 A84 1.91159 0.00012 0.00067 0.00029 0.00096 1.91255 A85 1.89698 -0.00008 0.00035 -0.00125 -0.00090 1.89608 A86 1.97555 0.00045 0.00001 0.00203 0.00203 1.97759 A87 1.96707 -0.00047 0.00033 -0.00134 -0.00101 1.96605 A88 1.81065 -0.00006 -0.00012 -0.00010 -0.00022 1.81043 A89 1.97960 -0.00004 -0.00023 -0.00125 -0.00148 1.97813 A90 1.88237 -0.00004 0.00019 -0.00007 0.00012 1.88249 A91 1.83197 0.00015 -0.00019 0.00082 0.00063 1.83260 A92 2.14744 0.00077 -0.00061 0.00078 0.00017 2.14760 A93 1.99681 -0.00059 -0.00006 -0.00033 -0.00039 1.99642 A94 2.13624 -0.00018 0.00061 -0.00036 0.00025 2.13649 A95 2.14514 -0.00028 0.00015 0.00040 0.00056 2.14570 A96 2.13848 0.00092 -0.00058 -0.00001 -0.00059 2.13789 A97 1.99952 -0.00064 0.00043 -0.00046 -0.00005 1.99947 A98 2.10125 0.00010 -0.00006 0.00017 0.00011 2.10135 A99 2.21747 0.00000 -0.00023 0.00008 -0.00015 2.21732 A100 1.96445 -0.00010 0.00028 -0.00022 0.00006 1.96451 A101 2.15729 -0.00015 -0.00010 -0.00022 -0.00034 2.15695 A102 2.00070 -0.00013 0.00044 -0.00024 0.00021 2.00090 A103 2.12518 0.00028 -0.00034 0.00047 0.00014 2.12532 A104 2.09450 0.00021 -0.00013 0.00024 0.00010 2.09460 A105 2.06803 -0.00022 0.00040 -0.00016 0.00025 2.06828 A106 2.12065 0.00001 -0.00026 -0.00008 -0.00034 2.12031 D1 -2.29659 0.00140 -0.00187 -0.00906 -0.01094 -2.30754 D2 -0.41574 0.00011 0.00049 -0.00768 -0.00719 -0.42292 D3 1.84954 0.00004 -0.00192 -0.00648 -0.00839 1.84116 D4 -2.90670 -0.00064 0.00360 -0.00176 0.00184 -2.90486 D5 1.49994 0.00119 0.00551 -0.00144 0.00407 1.50401 D6 -0.80762 0.00050 0.00515 -0.00526 -0.00012 -0.80774 D7 0.71387 -0.00040 0.00047 -0.05091 -0.05042 0.66344 D8 2.50007 0.00011 -0.00002 -0.05124 -0.05126 2.44881 D9 -1.49744 0.00042 0.00114 -0.04932 -0.04818 -1.54562 D10 -2.29349 0.00173 0.00755 0.06803 0.07557 -2.21792 D11 2.04473 0.00054 0.00774 0.06928 0.07702 2.12175 D12 -0.17176 0.00177 0.00806 0.06923 0.07730 -0.09446 D13 -0.63137 0.00098 0.00196 0.01192 0.01389 -0.61748 D14 1.31015 0.00102 0.00243 0.01153 0.01396 1.32410 D15 -2.74144 0.00130 0.00315 0.00943 0.01258 -2.72886 D16 1.42688 0.00086 -0.00665 0.02170 0.01506 1.44194 D17 -0.46635 0.00052 -0.00811 0.01790 0.00979 -0.45656 D18 -2.67427 -0.00026 -0.00867 0.02143 0.01276 -2.66151 D19 2.83285 0.00014 -0.00154 -0.00066 -0.00221 2.83064 D20 0.75450 -0.00018 -0.00167 -0.00145 -0.00312 0.75139 D21 -1.35413 -0.00005 -0.00157 -0.00166 -0.00323 -1.35736 D22 -2.75945 -0.00067 -0.00262 -0.02042 -0.02306 -2.78251 D23 -0.65251 -0.00031 -0.00331 -0.02096 -0.02426 -0.67678 D24 1.48668 0.00017 -0.00233 -0.02046 -0.02279 1.46389 D25 -1.34862 0.00031 -0.00096 0.00304 0.00208 -1.34654 D26 0.79237 0.00051 0.00041 0.00401 0.00441 0.79678 D27 2.86991 -0.00004 0.00037 0.00302 0.00339 2.87330 D28 -2.19907 -0.00024 -0.02368 -0.03739 -0.06113 -2.26020 D29 -0.22817 -0.00046 -0.02387 -0.04026 -0.06408 -0.29225 D30 1.94972 -0.00032 -0.02381 -0.03860 -0.06242 1.88730 D31 -2.77371 0.00044 0.00350 0.02629 0.02988 -2.74383 D32 1.52721 0.00033 0.00265 0.02655 0.02911 1.55631 D33 -0.63947 0.00060 0.00221 0.02927 0.03148 -0.60799 D34 -1.16462 -0.00006 -0.00521 -0.00479 -0.01000 -1.17462 D35 3.02628 -0.00006 -0.00503 -0.00421 -0.00923 3.01704 D36 0.96004 0.00013 -0.00581 -0.00474 -0.01054 0.94950 D37 3.08422 0.00017 0.00119 -0.00029 0.00090 3.08512 D38 -1.09541 -0.00001 0.00073 0.00015 0.00087 -1.09454 D39 1.01682 0.00003 0.00062 -0.00050 0.00012 1.01694 D40 -3.05460 0.00006 -0.00553 -0.00587 -0.01140 -3.06600 D41 0.00973 -0.00001 -0.00638 -0.00457 -0.01096 -0.00123 D42 -2.22732 0.00044 -0.00902 -0.00411 -0.01315 -2.24047 D43 0.00302 -0.00022 -0.00823 -0.00263 -0.01092 -0.00790 D44 2.04630 -0.00007 -0.00901 -0.00486 -0.01388 2.03242 D45 2.38770 0.00023 0.00759 0.00783 0.01544 2.40315 D46 0.24761 0.00038 0.00786 0.00944 0.01739 0.26500 D47 -1.80249 0.00014 0.00738 0.00807 0.01546 -1.78704 D48 3.12325 0.00190 -0.00442 -0.00742 -0.01184 3.11141 D49 0.97477 -0.00076 -0.00242 -0.00515 -0.00758 0.96720 D50 -1.14566 0.00000 -0.00410 -0.00858 -0.01267 -1.15833 D51 -0.87563 0.00009 0.00032 0.00433 0.00465 -0.87098 D52 1.40017 0.00002 0.00030 0.00317 0.00348 1.40364 D53 -2.91107 -0.00004 0.00016 0.00348 0.00364 -2.90743 D54 1.18052 -0.00011 0.00390 0.00420 0.00815 1.18867 D55 -0.96787 -0.00014 0.00483 0.00325 0.00804 -0.95983 D56 -3.03950 0.00001 0.00474 0.00509 0.00982 -3.02968 D57 -1.86675 -0.00001 0.00635 0.00612 0.01253 -1.85422 D58 2.26805 -0.00005 0.00729 0.00517 0.01241 2.28046 D59 0.19641 0.00011 0.00719 0.00701 0.01419 0.21061 D60 0.07848 0.00011 -0.00259 0.00242 -0.00017 0.07830 D61 -3.07316 -0.00005 -0.00187 -0.00487 -0.00675 -3.07990 D62 3.12478 0.00005 -0.00511 0.00048 -0.00462 3.12016 D63 -0.02685 -0.00011 -0.00439 -0.00680 -0.01119 -0.03805 D64 3.08007 -0.00015 0.00099 0.00183 0.00282 3.08289 D65 -0.06778 -0.00013 0.00034 0.00256 0.00290 -0.06488 D66 0.03401 0.00007 0.00341 0.00383 0.00724 0.04124 D67 -3.11385 0.00009 0.00276 0.00456 0.00732 -3.10653 D68 3.13757 -0.00004 0.00278 -0.00197 0.00080 3.13838 D69 0.00598 0.00012 0.00206 0.00528 0.00734 0.01332 D70 -0.00174 -0.00015 0.00469 -0.00005 0.00464 0.00289 D71 -3.13334 0.00001 0.00397 0.00720 0.01117 -3.12217 D72 -3.13802 0.00006 0.00009 0.00308 0.00318 -3.13484 D73 0.00904 -0.00009 0.00136 -0.00038 0.00100 0.01003 D74 0.00128 0.00017 -0.00184 0.00114 -0.00069 0.00059 D75 -3.13485 0.00002 -0.00056 -0.00231 -0.00287 -3.13772 D76 1.20293 -0.00013 -0.00666 0.01572 0.00899 1.21192 D77 -2.99445 -0.00021 -0.00796 0.01218 0.00429 -2.99015 D78 -0.88825 -0.00018 -0.00672 0.01512 0.00842 -0.87983 D79 -3.00124 0.00004 -0.00592 0.01548 0.00948 -2.99175 D80 -0.91543 -0.00005 -0.00722 0.01194 0.00479 -0.91064 D81 1.19077 -0.00002 -0.00598 0.01489 0.00891 1.19968 D82 -0.88698 0.00005 -0.00698 0.01616 0.00910 -0.87788 D83 1.19883 -0.00003 -0.00828 0.01261 0.00440 1.20323 D84 -2.97816 -0.00000 -0.00704 0.01556 0.00853 -2.96963 D85 -0.83799 -0.00047 0.00625 0.00309 0.00933 -0.82865 D86 -3.01124 -0.00013 0.00501 0.00277 0.00777 -3.00347 D87 1.20620 -0.00004 0.00537 0.00316 0.00853 1.21473 D88 1.17120 0.00002 0.00407 0.00174 0.00580 1.17700 D89 -1.00206 0.00036 0.00282 0.00142 0.00424 -0.99781 D90 -3.06780 0.00046 0.00318 0.00182 0.00500 -3.06280 D91 -2.97545 -0.00046 0.00523 0.00426 0.00949 -2.96596 D92 1.13448 -0.00012 0.00399 0.00394 0.00793 1.14241 D93 -0.93126 -0.00003 0.00435 0.00433 0.00869 -0.92257 D94 1.79731 -0.00027 0.00524 -0.01021 -0.00496 1.79236 D95 -0.24621 -0.00007 0.00508 -0.00553 -0.00046 -0.24667 D96 -2.36907 0.00015 0.00415 -0.00584 -0.00170 -2.37077 D97 -2.32132 -0.00041 0.00366 -0.00693 -0.00326 -2.32458 D98 1.91834 -0.00021 0.00350 -0.00225 0.00124 1.91958 D99 -0.20452 0.00001 0.00256 -0.00256 -0.00000 -0.20452 D100 -0.27323 -0.00034 0.00447 -0.00860 -0.00414 -0.27737 D101 -2.31675 -0.00014 0.00431 -0.00392 0.00035 -2.31640 D102 1.84357 0.00009 0.00337 -0.00423 -0.00089 1.84269 D103 -2.46527 -0.00030 -0.00638 -0.01177 -0.01818 -2.48344 D104 -0.38642 -0.00053 -0.00419 -0.01230 -0.01649 -0.40292 D105 1.68372 -0.00049 -0.00605 -0.01412 -0.02016 1.66356 D106 1.69870 0.00027 -0.00575 -0.00766 -0.01341 1.68529 D107 -2.50564 0.00005 -0.00355 -0.00819 -0.01173 -2.51737 D108 -0.43550 0.00008 -0.00542 -0.01001 -0.01540 -0.45090 D109 -0.41201 0.00017 -0.00633 -0.01032 -0.01663 -0.42864 D110 1.66684 -0.00005 -0.00414 -0.01085 -0.01495 1.65188 D111 -2.54620 -0.00002 -0.00600 -0.01267 -0.01862 -2.56483 D112 3.03076 -0.00017 -0.00198 0.00086 -0.00112 3.02964 D113 -1.20228 -0.00027 -0.00206 0.00156 -0.00051 -1.20278 D114 0.86807 -0.00034 -0.00147 0.00136 -0.00011 0.86796 D115 -1.07109 0.00029 -0.00113 -0.00065 -0.00178 -1.07287 D116 0.97906 0.00020 -0.00121 0.00004 -0.00117 0.97789 D117 3.04940 0.00012 -0.00061 -0.00016 -0.00077 3.04863 D118 0.98396 0.00026 -0.00198 0.00039 -0.00159 0.98237 D119 3.03410 0.00017 -0.00206 0.00109 -0.00097 3.03313 D120 -1.17873 0.00009 -0.00147 0.00089 -0.00058 -1.17931 D121 0.39035 0.00020 0.00310 0.01828 0.02138 0.41173 D122 -1.63874 -0.00017 0.00178 0.01469 0.01648 -1.62225 D123 2.56472 -0.00011 0.00406 0.01567 0.01971 2.58442 D124 2.40399 0.00057 0.00100 0.01427 0.01531 2.41930 D125 0.37491 0.00020 -0.00032 0.01068 0.01041 0.38532 D126 -1.70483 0.00025 0.00196 0.01166 0.01364 -1.69119 D127 -1.76429 0.00003 0.00313 0.01410 0.01726 -1.74703 D128 2.48981 -0.00034 0.00181 0.01051 0.01236 2.50217 D129 0.41007 -0.00028 0.00409 0.01150 0.01558 0.42566 D130 -2.99578 0.00009 -0.00205 0.00161 -0.00044 -2.99622 D131 1.19677 -0.00009 -0.00130 0.00045 -0.00086 1.19591 D132 -0.90545 0.00011 -0.00212 0.00179 -0.00034 -0.90578 D133 1.19114 0.00006 -0.00146 0.00204 0.00058 1.19171 D134 -0.89950 -0.00013 -0.00072 0.00088 0.00016 -0.89934 D135 -3.00171 0.00008 -0.00154 0.00221 0.00068 -3.00104 D136 -0.88297 0.00003 -0.00166 0.00184 0.00018 -0.88279 D137 -2.97360 -0.00016 -0.00092 0.00068 -0.00024 -2.97384 D138 1.20737 0.00005 -0.00174 0.00202 0.00028 1.20765 D139 -1.20757 -0.00021 0.00194 -0.00241 -0.00047 -1.20804 D140 2.80613 0.00008 0.00168 -0.00122 0.00046 2.80659 D141 0.78512 -0.00006 0.00192 -0.00147 0.00045 0.78557 D142 0.82393 -0.00017 0.00140 -0.00216 -0.00077 0.82316 D143 -1.44556 0.00012 0.00113 -0.00096 0.00016 -1.44539 D144 2.81662 -0.00002 0.00137 -0.00122 0.00015 2.81677 D145 2.93467 -0.00025 0.00240 -0.00260 -0.00020 2.93447 D146 0.66518 0.00004 0.00213 -0.00140 0.00073 0.66592 D147 -1.35583 -0.00010 0.00238 -0.00166 0.00072 -1.35511 D148 0.26862 -0.00022 0.00461 -0.00037 0.00424 0.27285 D149 -2.94969 -0.00024 0.00370 0.00097 0.00468 -2.94501 D150 2.54236 -0.00005 0.00472 0.00013 0.00484 2.54720 D151 -0.67594 -0.00007 0.00382 0.00147 0.00528 -0.67066 D152 -1.69023 -0.00002 0.00470 -0.00010 0.00461 -1.68562 D153 1.37465 -0.00004 0.00380 0.00125 0.00505 1.37970 D154 -3.13935 -0.00013 -0.00122 -0.00690 -0.00812 3.13572 D155 -0.00131 -0.00021 0.00029 -0.00641 -0.00612 -0.00743 D156 -0.00366 0.00003 -0.00260 -0.00317 -0.00576 -0.00942 D157 3.13438 -0.00004 -0.00109 -0.00267 -0.00376 3.13062 D158 -0.01717 -0.00002 0.00040 0.00157 0.00196 -0.01520 D159 3.12809 0.00006 -0.00116 0.00106 -0.00010 3.12799 D160 3.13112 -0.00004 0.00109 0.00079 0.00188 3.13300 D161 -0.00681 0.00004 -0.00047 0.00028 -0.00018 -0.00699 Item Value Threshold Converged? Maximum Force 0.003934 0.002500 NO RMS Force 0.000651 0.001667 YES Maximum Displacement 0.367430 0.010000 NO RMS Displacement 0.084162 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.130354 -0.791162 -1.779032 2 15 0 -2.189756 -2.301091 -0.297394 3 8 0 -1.325745 -0.960069 -0.637414 4 8 0 0.952846 -0.064429 -0.847426 5 8 0 -3.710073 -1.777527 -0.404330 6 8 0 0.426932 -2.267606 -1.995569 7 8 0 -1.934946 -2.611955 1.228741 8 8 0 -3.585925 -0.838850 2.311213 9 8 0 4.588309 3.748846 0.756399 10 8 0 3.215490 3.658557 -1.488385 11 8 0 -4.313644 2.337861 0.579644 12 8 0 -5.995044 0.219881 2.926190 13 8 0 -6.604935 0.709776 -1.862763 14 8 0 3.329309 0.814638 0.594431 15 8 0 -5.612644 -0.790873 0.113234 16 8 0 -0.569972 -0.033027 -2.964481 17 8 0 -1.889703 -3.408734 -1.232734 18 8 0 -7.351474 2.299050 -0.470356 19 8 0 5.573141 0.070153 -1.327165 20 8 0 8.273678 -2.750998 1.041578 21 7 0 5.607320 0.308322 0.963475 22 7 0 6.901597 -1.318015 -0.094855 23 6 0 2.095467 0.567624 -1.470919 24 6 0 -4.225714 -0.503693 -0.041688 25 6 0 4.579454 1.365263 0.946325 26 6 0 2.712135 1.533282 -0.480415 27 6 0 -3.624408 0.095058 1.238144 28 6 0 4.848614 2.570534 0.015812 29 6 0 3.802903 2.410634 -1.118047 30 6 0 -4.416256 1.368930 1.608964 31 6 0 -5.908511 1.044643 1.753017 32 6 0 -6.447362 0.295332 0.524690 33 6 0 -6.825746 1.229136 -0.643339 34 6 0 5.992557 -0.292805 -0.234919 35 6 0 7.470026 -1.836022 1.091275 36 6 0 6.090830 -0.155760 2.172626 37 6 0 6.981643 -1.163799 2.283177 38 1 0 -0.306156 -2.938517 -1.966342 39 1 0 -2.515736 -2.077023 1.828822 40 1 0 -4.492967 -0.909324 2.676797 41 1 0 3.992720 4.284242 0.198421 42 1 0 3.761730 4.053985 -2.186619 43 1 0 -3.397753 2.654933 0.532253 44 1 0 -6.927318 0.019173 3.105100 45 1 0 -6.234925 -0.186497 -1.751987 46 1 0 7.201455 -1.749855 -0.960924 47 1 0 1.764996 1.120165 -2.357124 48 1 0 2.826224 -0.196230 -1.752296 49 1 0 -4.066048 0.192028 -0.873842 50 1 0 4.545987 1.744875 1.971642 51 1 0 1.926790 2.183704 -0.073233 52 1 0 -2.585000 0.367634 1.031991 53 1 0 5.878241 2.574352 -0.360393 54 1 0 4.251932 1.915484 -1.979963 55 1 0 -4.049205 1.743158 2.573876 56 1 0 -6.475522 1.972686 1.873001 57 1 0 -7.387436 -0.193389 0.813921 58 1 0 5.702080 0.359733 3.042295 59 1 0 7.346540 -1.491366 3.245983 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1703309 0.0366779 0.0349147 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 4963.2457240432 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.21648323 A.U. after 12 cycles Convg = 0.5383D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003748821 RMS 0.000603179 Step number 32 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.55D+00 RLast= 2.30D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00138 0.00200 0.00321 0.00425 0.00545 Eigenvalues --- 0.00715 0.00954 0.01004 0.01046 0.01177 Eigenvalues --- 0.01332 0.01374 0.01388 0.01493 0.01529 Eigenvalues --- 0.02025 0.02463 0.02572 0.02603 0.02661 Eigenvalues --- 0.02667 0.02743 0.02799 0.02844 0.03022 Eigenvalues --- 0.03265 0.03362 0.03470 0.03512 0.03724 Eigenvalues --- 0.04130 0.04304 0.04423 0.04771 0.04869 Eigenvalues --- 0.04901 0.05008 0.05222 0.05276 0.05365 Eigenvalues --- 0.05469 0.05502 0.05534 0.05628 0.05722 Eigenvalues --- 0.05845 0.05856 0.05957 0.06287 0.06372 Eigenvalues --- 0.06575 0.06725 0.07067 0.07137 0.07330 Eigenvalues --- 0.07559 0.07760 0.08182 0.08580 0.08888 Eigenvalues --- 0.10726 0.10993 0.11470 0.11621 0.12668 Eigenvalues --- 0.13368 0.13861 0.14321 0.14861 0.15279 Eigenvalues --- 0.15381 0.15698 0.15845 0.15985 0.16000 Eigenvalues --- 0.16014 0.16030 0.16042 0.16115 0.16214 Eigenvalues --- 0.16376 0.16520 0.16609 0.16703 0.17351 Eigenvalues --- 0.17409 0.18430 0.18547 0.18768 0.20028 Eigenvalues --- 0.20550 0.21195 0.21416 0.21991 0.22287 Eigenvalues --- 0.22418 0.22703 0.23276 0.23868 0.24492 Eigenvalues --- 0.24631 0.24876 0.25037 0.25103 0.25393 Eigenvalues --- 0.25785 0.26052 0.26246 0.26616 0.26965 Eigenvalues --- 0.27648 0.27903 0.28093 0.28836 0.30384 Eigenvalues --- 0.33638 0.33823 0.33961 0.34067 0.34291 Eigenvalues --- 0.34340 0.34422 0.34436 0.34447 0.34581 Eigenvalues --- 0.34850 0.36607 0.37449 0.37537 0.38160 Eigenvalues --- 0.38701 0.39154 0.41184 0.41340 0.41630 Eigenvalues --- 0.41804 0.43233 0.45310 0.48498 0.48651 Eigenvalues --- 0.49624 0.51135 0.51247 0.51314 0.51441 Eigenvalues --- 0.51640 0.51704 0.53114 0.54538 0.55284 Eigenvalues --- 0.56063 0.57562 0.61038 0.62093 0.63104 Eigenvalues --- 0.68007 0.74189 0.77719 0.79121 0.84009 Eigenvalues --- 0.91790 0.92780 0.93008 0.94264 0.94790 Eigenvalues --- 0.96262 0.97658 1.00481 1.00839 1.03636 Eigenvalues --- 1.122521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 1.79606 -0.83641 -0.20198 -0.15824 0.28638 DIIS coeff's: -0.17117 -0.34126 0.58596 -0.28237 -0.04082 DIIS coeff's: 0.02703 -0.10594 0.19855 -0.03982 -0.19628 DIIS coeff's: 0.21024 -0.10600 0.25777 0.03455 -0.32192 DIIS coeff's: 0.20760 -0.02726 0.03647 -0.05548 0.06039 DIIS coeff's: 0.27722 -0.16655 0.12647 0.01056 -0.05642 DIIS coeff's: -0.00422 -0.00311 Cosine: 0.047 > 0.000 Length: 7.841 GDIIS step was calculated using 32 of the last 32 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.512 Iteration 1 RMS(Cart)= 0.12215879 RMS(Int)= 0.02302126 Iteration 2 RMS(Cart)= 0.02089133 RMS(Int)= 0.00394274 Iteration 3 RMS(Cart)= 0.00396308 RMS(Int)= 0.00026406 Iteration 4 RMS(Cart)= 0.00008637 RMS(Int)= 0.00024916 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00024916 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.13989 -0.00143 -0.00863 0.00087 -0.00776 3.13213 R2 3.02908 -0.00112 0.00009 -0.00009 0.00001 3.02909 R3 3.01015 0.00019 0.00264 -0.00143 0.00121 3.01136 R4 2.78587 0.00088 -0.00053 0.00023 -0.00029 2.78558 R5 3.08232 -0.00104 -0.00306 -0.00223 -0.00530 3.07702 R6 3.04529 0.00003 0.00040 -0.00001 0.00038 3.04567 R7 2.98233 0.00217 0.00481 0.00004 0.00485 2.98718 R8 2.79767 0.00004 -0.00265 0.00027 -0.00238 2.79529 R9 2.73444 -0.00006 -0.00029 -0.00047 -0.00077 2.73367 R10 2.68584 -0.00020 0.00179 -0.00035 0.00144 2.68728 R11 1.87873 -0.00070 -0.00351 0.00068 -0.00284 1.87589 R12 1.87413 0.00375 -0.00489 0.00133 -0.00356 1.87058 R13 2.68922 0.00088 -0.00214 0.00132 -0.00083 2.68840 R14 1.85284 -0.00027 -0.00248 -0.00070 -0.00319 1.84966 R15 2.67558 -0.00021 0.00198 0.00107 0.00305 2.67863 R16 1.84451 0.00095 -0.00365 0.00116 -0.00249 1.84201 R17 2.69875 0.00062 -0.00738 0.00133 -0.00605 2.69270 R18 1.83437 -0.00048 -0.00074 -0.00037 -0.00110 1.83327 R19 2.67839 -0.00017 0.00062 0.00018 0.00080 2.67919 R20 1.83375 -0.00017 -0.00011 -0.00004 -0.00014 1.83361 R21 2.71494 -0.00063 -0.00218 -0.00054 -0.00273 2.71221 R22 1.83355 -0.00008 -0.00022 -0.00003 -0.00025 1.83330 R23 2.53919 0.00066 0.00017 -0.00053 -0.00036 2.53883 R24 1.84428 0.00177 0.00052 0.00030 0.00082 1.84510 R25 2.66571 0.00046 0.00248 0.00057 0.00288 2.66858 R26 2.70742 -0.00096 0.00015 -0.00029 0.00026 2.70768 R27 2.69248 -0.00032 -0.00208 -0.00032 -0.00239 2.69009 R28 2.70296 0.00027 0.00080 0.00010 0.00088 2.70384 R29 2.27634 -0.00019 -0.00006 0.00019 0.00014 2.27648 R30 2.31493 -0.00055 -0.00132 -0.00025 -0.00157 2.31336 R31 2.30322 0.00005 0.00002 -0.00007 -0.00005 2.30318 R32 2.78626 -0.00126 -0.00330 -0.00020 -0.00350 2.78276 R33 2.63609 0.00199 0.00229 0.00104 0.00331 2.63940 R34 2.61247 0.00031 0.00136 0.00014 0.00149 2.61397 R35 2.60277 0.00119 0.00147 0.00022 0.00170 2.60446 R36 2.67137 0.00063 -0.00061 -0.00014 -0.00074 2.67064 R37 1.91458 0.00094 0.00063 -0.00005 0.00058 1.91516 R38 2.86209 0.00005 -0.00201 0.00075 -0.00126 2.86083 R39 2.06998 -0.00003 0.00068 -0.00023 0.00045 2.07044 R40 2.06720 0.00006 0.00019 0.00017 0.00036 2.06756 R41 2.90185 0.00190 0.00010 0.00161 0.00169 2.90354 R42 2.07182 0.00001 0.00038 -0.00019 0.00019 2.07201 R43 2.92204 -0.00052 0.00497 -0.00095 0.00347 2.92551 R44 2.06707 0.00013 0.00088 -0.00002 0.00087 2.06794 R45 2.90680 0.00010 0.00074 -0.00021 0.00104 2.90784 R46 2.07493 0.00030 0.00038 0.00020 0.00058 2.07550 R47 2.91978 -0.00000 -0.00058 -0.00075 -0.00129 2.91849 R48 2.06764 0.00021 0.00160 -0.00031 0.00130 2.06894 R49 2.93043 -0.00035 -0.00541 -0.00047 -0.00607 2.92436 R50 2.07153 0.00004 -0.00072 0.00028 -0.00045 2.07109 R51 2.06119 0.00000 0.00144 -0.00065 0.00078 2.06197 R52 2.89858 0.00022 -0.00068 -0.00020 -0.00089 2.89769 R53 2.07511 -0.00004 0.00076 -0.00026 0.00049 2.07561 R54 2.90343 0.00014 -0.00010 0.00112 0.00103 2.90447 R55 2.06764 0.00006 0.00042 -0.00013 0.00029 2.06793 R56 2.91499 0.00065 0.00126 0.00039 0.00165 2.91664 R57 2.07547 -0.00008 -0.00017 -0.00010 -0.00027 2.07520 R58 2.74566 0.00153 0.00111 0.00017 0.00130 2.74695 R59 2.55072 -0.00003 -0.00051 -0.00012 -0.00064 2.55008 R60 2.04683 0.00095 0.00066 -0.00000 0.00066 2.04749 R61 2.04182 0.00079 0.00075 -0.00009 0.00066 2.04248 A1 1.70413 0.00106 0.00875 0.00009 0.00865 1.71278 A2 1.82438 -0.00042 0.00021 0.00132 0.00114 1.82552 A3 1.97168 -0.00051 -0.00402 -0.00152 -0.00535 1.96633 A4 1.83674 -0.00181 -0.00647 -0.00072 -0.00736 1.82937 A5 2.02162 0.00053 0.00389 -0.00010 0.00395 2.02557 A6 2.06199 0.00103 -0.00081 0.00092 0.00016 2.06216 A7 1.79137 -0.00027 0.00216 0.00064 0.00279 1.79416 A8 1.85251 -0.00068 -0.01195 -0.00300 -0.01495 1.83756 A9 1.95633 0.00059 0.00678 0.00144 0.00820 1.96453 A10 1.85510 0.00133 -0.00517 0.00098 -0.00418 1.85092 A11 1.97399 -0.00036 -0.00314 -0.00006 -0.00322 1.97077 A12 2.01624 -0.00056 0.00964 -0.00009 0.00950 2.02574 A13 2.22421 -0.00177 0.02963 0.00023 0.02986 2.25407 A14 2.07285 -0.00026 0.00458 -0.00055 0.00403 2.07688 A15 2.23512 0.00352 -0.00507 -0.00266 -0.00773 2.22739 A16 1.94285 0.00103 0.00582 0.00354 0.00936 1.95220 A17 1.96527 0.00085 -0.00315 -0.00128 -0.00443 1.96084 A18 1.87896 0.00091 0.00313 -0.00003 0.00310 1.88206 A19 1.84384 -0.00072 0.00722 0.00036 0.00757 1.85141 A20 1.88707 0.00046 -0.00053 0.00148 0.00096 1.88803 A21 1.90411 -0.00008 0.00100 -0.00067 0.00033 1.90444 A22 1.90413 0.00027 -0.00072 -0.00132 -0.00204 1.90209 A23 1.89047 -0.00001 -0.00333 0.00147 -0.00186 1.88861 A24 1.95317 -0.00071 -0.00839 -0.00043 -0.00653 1.94664 A25 2.03340 0.00052 0.00084 0.00336 0.00441 2.03781 A26 2.08454 -0.00143 -0.00019 0.00195 0.00182 2.08636 A27 2.08821 0.00097 -0.00094 -0.00155 -0.00242 2.08578 A28 2.10615 0.00046 0.00010 -0.00056 -0.00048 2.10567 A29 2.24398 0.00020 0.00134 0.00004 0.00139 2.24537 A30 2.01050 -0.00015 -0.00126 -0.00006 -0.00130 2.00921 A31 2.02869 -0.00005 -0.00013 0.00003 -0.00008 2.02861 A32 1.89464 0.00031 0.00160 0.00011 0.00171 1.89635 A33 1.90785 -0.00005 -0.00084 0.00046 -0.00037 1.90747 A34 1.91062 -0.00029 0.00060 -0.00185 -0.00125 1.90938 A35 1.90744 0.00023 0.00047 0.00167 0.00213 1.90957 A36 1.91924 -0.00018 -0.00068 -0.00038 -0.00107 1.91817 A37 1.92374 -0.00002 -0.00109 0.00001 -0.00110 1.92264 A38 1.77241 -0.00075 -0.00219 0.00006 -0.00224 1.77017 A39 2.00430 0.00261 -0.00411 -0.00024 -0.00435 1.99995 A40 1.89889 -0.00112 0.00104 0.00068 0.00181 1.90070 A41 1.94888 -0.00040 0.00223 -0.00078 0.00152 1.95040 A42 1.93071 0.00012 0.00129 -0.00031 0.00095 1.93167 A43 1.90513 -0.00051 0.00161 0.00055 0.00213 1.90726 A44 1.91868 -0.00017 -0.00085 -0.00131 -0.00222 1.91646 A45 1.88431 0.00066 -0.00150 -0.00013 -0.00113 1.88318 A46 1.92003 -0.00017 0.00122 -0.00021 0.00077 1.92080 A47 2.03131 -0.00094 0.00476 0.00067 0.00510 2.03641 A48 1.83300 0.00058 0.00021 0.00090 0.00118 1.83417 A49 1.87433 0.00004 -0.00381 0.00010 -0.00375 1.87058 A50 1.92434 -0.00049 -0.00379 -0.00186 -0.00615 1.91819 A51 1.86671 0.00029 -0.00983 -0.00014 -0.00840 1.85831 A52 1.90396 0.00026 0.00589 0.00099 0.00645 1.91040 A53 1.96198 -0.00015 0.00372 -0.00048 0.00239 1.96438 A54 1.90603 0.00017 0.00228 0.00117 0.00384 1.90986 A55 1.89974 -0.00006 0.00162 0.00036 0.00190 1.90164 A56 1.96401 0.00094 -0.00919 0.00119 -0.00811 1.95590 A57 1.95406 -0.00079 0.00599 -0.00010 0.00620 1.96027 A58 1.85446 -0.00007 0.00743 -0.00151 0.00595 1.86041 A59 1.89739 -0.00005 -0.00008 0.00093 0.00103 1.89842 A60 1.88819 -0.00010 -0.00002 -0.00068 -0.00082 1.88737 A61 1.90359 0.00007 -0.00452 0.00005 -0.00442 1.89917 A62 1.87750 0.00034 -0.00003 -0.00025 -0.00019 1.87731 A63 1.92228 -0.00001 -0.00468 -0.00034 -0.00512 1.91717 A64 1.92761 0.00018 0.00722 0.00036 0.00776 1.93538 A65 1.81548 -0.00050 -0.00457 -0.00006 -0.00438 1.81110 A66 1.95275 -0.00013 0.00378 -0.00076 0.00297 1.95572 A67 1.96363 0.00009 -0.00268 0.00097 -0.00187 1.96176 A68 1.89044 0.00035 0.01991 -0.00037 0.01881 1.90925 A69 1.95722 -0.00043 0.00046 0.00059 0.00070 1.95792 A70 1.94024 0.00005 0.00366 0.00040 0.00441 1.94464 A71 1.80689 0.00008 -0.00677 -0.00045 -0.00553 1.80136 A72 1.93967 -0.00014 -0.00760 -0.00041 -0.00772 1.93195 A73 1.92516 0.00008 -0.01113 0.00017 -0.01121 1.91395 A74 1.93075 0.00022 -0.00214 -0.00044 -0.00260 1.92814 A75 1.85789 -0.00039 -0.00121 0.00031 -0.00095 1.85694 A76 1.96164 0.00017 -0.00195 0.00137 -0.00054 1.96110 A77 1.92498 0.00020 0.00485 -0.00085 0.00414 1.92912 A78 1.89712 -0.00011 0.00139 0.00019 0.00152 1.89864 A79 1.89096 -0.00009 -0.00089 -0.00063 -0.00148 1.88948 A80 1.83036 0.00004 0.00280 -0.00039 0.00242 1.83278 A81 1.93022 0.00023 0.00497 -0.00109 0.00391 1.93413 A82 1.94568 -0.00003 -0.00001 0.00114 0.00110 1.94677 A83 1.94897 -0.00024 -0.00043 -0.00099 -0.00115 1.94783 A84 1.91255 0.00011 -0.00298 0.00041 -0.00257 1.90998 A85 1.89608 -0.00012 -0.00440 0.00089 -0.00356 1.89252 A86 1.97759 0.00024 0.00434 0.00004 0.00449 1.98208 A87 1.96605 -0.00041 -0.00238 -0.00092 -0.00335 1.96270 A88 1.81043 0.00002 0.00030 -0.00173 -0.00145 1.80897 A89 1.97813 0.00014 -0.00227 0.00199 -0.00028 1.97784 A90 1.88249 0.00001 0.00012 0.00010 0.00018 1.88267 A91 1.83260 0.00000 -0.00013 0.00022 0.00011 1.83271 A92 2.14760 0.00073 0.00094 -0.00033 0.00074 2.14834 A93 1.99642 -0.00050 -0.00180 -0.00003 -0.00168 1.99473 A94 2.13649 -0.00024 0.00016 0.00053 0.00083 2.13733 A95 2.14570 -0.00022 0.00143 0.00050 0.00193 2.14762 A96 2.13789 0.00093 0.00013 -0.00049 -0.00036 2.13754 A97 1.99947 -0.00071 -0.00156 0.00004 -0.00158 1.99789 A98 2.10135 0.00010 0.00072 0.00001 0.00073 2.10208 A99 2.21732 -0.00000 -0.00024 -0.00018 -0.00041 2.21690 A100 1.96451 -0.00009 -0.00048 0.00017 -0.00031 1.96420 A101 2.15695 -0.00008 -0.00008 0.00055 0.00044 2.15738 A102 2.00090 -0.00020 -0.00148 0.00017 -0.00129 1.99961 A103 2.12532 0.00027 0.00156 -0.00072 0.00086 2.12618 A104 2.09460 0.00022 0.00043 -0.00021 0.00020 2.09480 A105 2.06828 -0.00025 -0.00063 0.00002 -0.00061 2.06767 A106 2.12031 0.00004 0.00020 0.00020 0.00041 2.12072 D1 -2.30754 0.00103 0.17241 -0.02158 0.15076 -2.15678 D2 -0.42292 -0.00064 0.16785 -0.02201 0.14597 -0.27695 D3 1.84116 0.00001 0.16429 -0.02086 0.14338 1.98453 D4 -2.90486 0.00007 -0.07384 0.01484 -0.05852 -2.96338 D5 1.50401 0.00058 -0.07415 0.01357 -0.06085 1.44316 D6 -0.80774 0.00037 -0.07043 0.01304 -0.05761 -0.86535 D7 0.66344 -0.00028 0.02913 -0.01850 0.01051 0.67395 D8 2.44881 0.00015 0.03585 -0.01820 0.01789 2.46670 D9 -1.54562 0.00003 0.03497 -0.01825 0.01660 -1.52902 D10 -2.21792 0.00151 -0.15176 0.04726 -0.10454 -2.32247 D11 2.12175 0.00040 -0.14282 0.04699 -0.09580 2.02595 D12 -0.09446 0.00121 -0.15073 0.04831 -0.10241 -0.19687 D13 -0.61748 0.00136 -0.01841 0.01112 -0.00728 -0.62476 D14 1.32410 0.00096 -0.03245 0.00843 -0.02408 1.30003 D15 -2.72886 0.00101 -0.02632 0.00902 -0.01725 -2.74612 D16 1.44194 0.00045 0.16959 -0.01011 0.15949 1.60142 D17 -0.45656 0.00049 0.17407 -0.01000 0.16402 -0.29254 D18 -2.66151 0.00029 0.17550 -0.01065 0.16488 -2.49662 D19 2.83064 0.00028 0.04248 0.00033 0.04281 2.87345 D20 0.75139 -0.00015 0.04147 -0.00201 0.03945 0.79083 D21 -1.35736 0.00008 0.04296 -0.00116 0.04180 -1.31556 D22 -2.78251 -0.00044 -0.05367 -0.00330 -0.05703 -2.83954 D23 -0.67678 -0.00007 -0.05461 -0.00433 -0.05886 -0.73564 D24 1.46389 0.00023 -0.05449 -0.00325 -0.05775 1.40614 D25 -1.34654 0.00028 -0.10963 -0.00206 -0.11167 -1.45821 D26 0.79678 0.00032 -0.11198 -0.00002 -0.11174 0.68504 D27 2.87330 -0.00007 -0.10867 -0.00095 -0.10988 2.76342 D28 -2.26020 0.00010 -0.42370 -0.00276 -0.42680 -2.68700 D29 -0.29225 -0.00031 -0.43168 -0.00315 -0.43456 -0.72681 D30 1.88730 -0.00007 -0.43331 -0.00188 -0.43513 1.45218 D31 -2.74383 0.00044 0.19339 0.00048 0.19458 -2.54925 D32 1.55631 0.00036 0.18932 0.00092 0.18970 1.74601 D33 -0.60799 0.00053 0.20073 -0.00003 0.20054 -0.40745 D34 -1.17462 0.00004 0.00513 -0.00310 0.00210 -1.17252 D35 3.01704 -0.00009 0.00125 -0.00202 -0.00087 3.01618 D36 0.94950 0.00017 0.00402 -0.00222 0.00183 0.95132 D37 3.08512 0.00014 -0.00910 -0.00044 -0.00953 3.07559 D38 -1.09454 -0.00000 -0.00494 -0.00242 -0.00737 -1.10191 D39 1.01694 -0.00001 -0.00720 -0.00128 -0.00847 1.00848 D40 -3.06600 0.00032 -0.00937 0.00144 -0.00789 -3.07389 D41 -0.00123 0.00016 -0.01335 0.00396 -0.00943 -0.01066 D42 -2.24047 0.00060 -0.04452 0.00085 -0.04390 -2.28437 D43 -0.00790 -0.00024 -0.04011 0.00070 -0.03977 -0.04767 D44 2.03242 0.00009 -0.04499 0.00063 -0.04449 1.98793 D45 2.40315 0.00012 0.05646 -0.00078 0.05589 2.45904 D46 0.26500 0.00042 0.06008 0.00101 0.06182 0.32682 D47 -1.78704 0.00019 0.06067 0.00014 0.06085 -1.72619 D48 3.11141 0.00183 -0.00988 -0.00669 -0.01659 3.09481 D49 0.96720 -0.00062 -0.00480 -0.00605 -0.01084 0.95635 D50 -1.15833 0.00021 -0.00921 -0.00601 -0.01529 -1.17363 D51 -0.87098 0.00013 0.00778 0.00399 0.01166 -0.85933 D52 1.40364 0.00016 0.00632 0.00601 0.01227 1.41591 D53 -2.90743 -0.00001 0.00528 0.00490 0.01012 -2.89731 D54 1.18867 -0.00012 0.01529 0.00066 0.01614 1.20481 D55 -0.95983 -0.00015 0.01436 0.00142 0.01566 -0.94417 D56 -3.02968 -0.00008 0.01638 0.00026 0.01659 -3.01309 D57 -1.85422 -0.00004 0.02520 0.00256 0.02794 -1.82629 D58 2.28046 -0.00007 0.02427 0.00331 0.02745 2.30792 D59 0.21061 0.00001 0.02629 0.00216 0.02839 0.23899 D60 0.07830 -0.00002 0.00353 -0.00048 0.00304 0.08135 D61 -3.07990 0.00012 -0.00035 0.00277 0.00238 -3.07752 D62 3.12016 -0.00008 -0.00654 -0.00245 -0.00900 3.11116 D63 -0.03805 0.00007 -0.01042 0.00079 -0.00966 -0.04771 D64 3.08289 -0.00021 -0.00253 -0.00193 -0.00452 3.07838 D65 -0.06488 -0.00018 -0.00233 -0.00170 -0.00405 -0.06893 D66 0.04124 -0.00001 0.00745 -0.00015 0.00728 0.04852 D67 -3.10653 0.00002 0.00766 0.00008 0.00775 -3.09878 D68 3.13838 0.00008 0.00383 0.00193 0.00576 -3.13905 D69 0.01332 -0.00005 0.00769 -0.00131 0.00639 0.01971 D70 0.00289 -0.00009 0.00181 0.00086 0.00267 0.00556 D71 -3.12217 -0.00022 0.00567 -0.00238 0.00330 -3.11886 D72 -3.13484 0.00002 0.00007 0.00084 0.00095 -3.13390 D73 0.01003 -0.00003 -0.00113 0.00104 -0.00007 0.00997 D74 0.00059 0.00019 0.00212 0.00193 0.00406 0.00465 D75 -3.13772 0.00014 0.00091 0.00213 0.00305 -3.13467 D76 1.21192 -0.00020 0.01308 0.00239 0.01488 1.22680 D77 -2.99015 -0.00028 0.00052 0.00064 0.00170 -2.98846 D78 -0.87983 -0.00033 0.00670 0.00159 0.00834 -0.87149 D79 -2.99175 0.00005 0.01329 0.00398 0.01668 -2.97508 D80 -0.91064 -0.00002 0.00073 0.00223 0.00349 -0.90715 D81 1.19968 -0.00007 0.00691 0.00318 0.01014 1.20982 D82 -0.87788 0.00006 0.01177 0.00481 0.01600 -0.86189 D83 1.20323 -0.00001 -0.00079 0.00306 0.00281 1.20604 D84 -2.96963 -0.00006 0.00539 0.00400 0.00946 -2.96018 D85 -0.82865 -0.00044 0.00941 0.00456 0.01385 -0.81481 D86 -3.00347 -0.00004 0.00754 0.00317 0.01077 -2.99270 D87 1.21473 -0.00004 0.01302 0.00297 0.01593 1.23066 D88 1.17700 0.00003 0.00540 0.00393 0.00921 1.18621 D89 -0.99781 0.00043 0.00353 0.00254 0.00613 -0.99169 D90 -3.06280 0.00043 0.00902 0.00234 0.01129 -3.05151 D91 -2.96596 -0.00043 0.00957 0.00341 0.01292 -2.95304 D92 1.14241 -0.00003 0.00770 0.00202 0.00984 1.15225 D93 -0.92257 -0.00003 0.01319 0.00182 0.01500 -0.90757 D94 1.79236 -0.00011 -0.00463 -0.00263 -0.00721 1.78515 D95 -0.24667 -0.00001 0.00310 -0.00210 0.00078 -0.24589 D96 -2.37077 0.00026 0.00705 -0.00282 0.00418 -2.36659 D97 -2.32458 -0.00048 -0.00346 -0.00399 -0.00739 -2.33196 D98 1.91958 -0.00038 0.00427 -0.00346 0.00060 1.92018 D99 -0.20452 -0.00011 0.00822 -0.00418 0.00400 -0.20052 D100 -0.27737 -0.00028 -0.00313 -0.00237 -0.00550 -0.28287 D101 -2.31640 -0.00018 0.00460 -0.00183 0.00249 -2.31391 D102 1.84269 0.00009 0.00855 -0.00256 0.00589 1.84857 D103 -2.48344 -0.00026 -0.06248 -0.00253 -0.06512 -2.54856 D104 -0.40292 -0.00055 -0.05627 -0.00226 -0.05846 -0.46138 D105 1.66356 -0.00047 -0.07579 -0.00252 -0.07829 1.58527 D106 1.68529 0.00025 -0.05354 0.00016 -0.05339 1.63190 D107 -2.51737 -0.00004 -0.04733 0.00043 -0.04674 -2.56411 D108 -0.45090 0.00004 -0.06685 0.00018 -0.06656 -0.51746 D109 -0.42864 0.00018 -0.06002 -0.00125 -0.06112 -0.48976 D110 1.65188 -0.00011 -0.05381 -0.00098 -0.05446 1.59742 D111 -2.56483 -0.00003 -0.07333 -0.00124 -0.07429 -2.63911 D112 3.02964 -0.00018 0.00249 0.00163 0.00406 3.03371 D113 -1.20278 -0.00039 0.00266 0.00122 0.00385 -1.19894 D114 0.86796 -0.00046 0.00541 0.00007 0.00542 0.87338 D115 -1.07287 0.00044 -0.00512 0.00377 -0.00129 -1.07416 D116 0.97789 0.00023 -0.00495 0.00335 -0.00150 0.97639 D117 3.04863 0.00016 -0.00219 0.00221 0.00007 3.04871 D118 0.98237 0.00033 -0.00766 0.00352 -0.00418 0.97819 D119 3.03313 0.00012 -0.00749 0.00310 -0.00440 3.02873 D120 -1.17931 0.00005 -0.00473 0.00195 -0.00282 -1.18213 D121 0.41173 0.00029 0.05547 0.00265 0.05823 0.46997 D122 -1.62225 0.00003 0.03577 0.00307 0.03891 -1.58334 D123 2.58442 0.00011 0.05249 0.00372 0.05613 2.64055 D124 2.41930 0.00042 0.05092 0.00217 0.05350 2.47280 D125 0.38532 0.00016 0.03123 0.00259 0.03417 0.41949 D126 -1.69119 0.00023 0.04795 0.00324 0.05139 -1.63980 D127 -1.74703 0.00000 0.05143 0.00174 0.05329 -1.69374 D128 2.50217 -0.00026 0.03174 0.00215 0.03397 2.53614 D129 0.42566 -0.00019 0.04846 0.00280 0.05119 0.47685 D130 -2.99622 0.00004 0.01566 -0.00662 0.00904 -2.98718 D131 1.19591 -0.00014 0.00804 -0.00454 0.00347 1.19939 D132 -0.90578 0.00009 0.01565 -0.00529 0.01037 -0.89541 D133 1.19171 -0.00011 0.01627 -0.00580 0.01044 1.20215 D134 -0.89934 -0.00029 0.00865 -0.00372 0.00487 -0.89447 D135 -3.00104 -0.00006 0.01626 -0.00447 0.01177 -2.98926 D136 -0.88279 -0.00003 0.01224 -0.00515 0.00706 -0.87573 D137 -2.97384 -0.00021 0.00462 -0.00308 0.00150 -2.97235 D138 1.20765 0.00002 0.01224 -0.00383 0.00840 1.21604 D139 -1.20804 -0.00024 -0.01701 0.00157 -0.01544 -1.22348 D140 2.80659 -0.00000 -0.01556 0.00101 -0.01455 2.79205 D141 0.78557 -0.00009 -0.01420 -0.00045 -0.01464 0.77093 D142 0.82316 -0.00019 -0.01044 -0.00021 -0.01068 0.81249 D143 -1.44539 0.00005 -0.00899 -0.00077 -0.00979 -1.45518 D144 2.81677 -0.00004 -0.00763 -0.00223 -0.00987 2.80689 D145 2.93447 -0.00028 -0.01720 0.00027 -0.01695 2.91752 D146 0.66592 -0.00004 -0.01575 -0.00029 -0.01606 0.64986 D147 -1.35511 -0.00013 -0.01439 -0.00175 -0.01615 -1.37126 D148 0.27285 -0.00014 -0.00001 -0.00563 -0.00570 0.26716 D149 -2.94501 -0.00025 -0.00402 -0.00318 -0.00723 -2.95224 D150 2.54720 -0.00006 0.00192 -0.00461 -0.00265 2.54456 D151 -0.67066 -0.00016 -0.00209 -0.00215 -0.00418 -0.67484 D152 -1.68562 0.00003 0.00079 -0.00330 -0.00252 -1.68813 D153 1.37970 -0.00008 -0.00322 -0.00084 -0.00405 1.37565 D154 3.13572 0.00002 -0.00426 -0.00004 -0.00428 3.13144 D155 -0.00743 -0.00011 -0.00411 -0.00160 -0.00570 -0.01313 D156 -0.00942 0.00007 -0.00295 -0.00025 -0.00318 -0.01260 D157 3.13062 -0.00006 -0.00280 -0.00182 -0.00461 3.12601 D158 -0.01520 -0.00005 -0.00014 -0.00014 -0.00029 -0.01550 D159 3.12799 0.00008 -0.00030 0.00147 0.00118 3.12917 D160 3.13300 -0.00008 -0.00039 -0.00039 -0.00079 3.13221 D161 -0.00699 0.00005 -0.00055 0.00122 0.00068 -0.00631 Item Value Threshold Converged? Maximum Force 0.003749 0.002500 NO RMS Force 0.000603 0.001667 YES Maximum Displacement 0.662735 0.010000 NO RMS Displacement 0.123250 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.152505 -0.520935 -1.940068 2 15 0 -2.114879 -2.186184 -0.462830 3 8 0 -1.358706 -0.793362 -0.836431 4 8 0 0.924865 0.124344 -0.943948 5 8 0 -3.669492 -1.761075 -0.468529 6 8 0 0.419427 -1.969943 -2.275698 7 8 0 -1.744709 -2.469137 1.047690 8 8 0 -3.536031 -0.951779 2.267909 9 8 0 4.600828 3.650598 1.027063 10 8 0 3.391811 3.750808 -1.317642 11 8 0 -4.439620 2.274334 0.716569 12 8 0 -5.990043 -0.015561 2.989161 13 8 0 -6.705271 0.662812 -1.763768 14 8 0 3.334259 0.750913 0.580352 15 8 0 -5.602793 -0.879403 0.110730 16 8 0 -0.589869 0.330893 -3.060766 17 8 0 -1.811007 -3.271538 -1.420802 18 8 0 -7.510548 2.139830 -0.282762 19 8 0 5.692190 0.143836 -1.284238 20 8 0 8.196353 -2.921243 0.995346 21 7 0 5.584152 0.186890 1.018120 22 7 0 6.921000 -1.368179 -0.095286 23 6 0 2.108093 0.745604 -1.497711 24 6 0 -4.233054 -0.525350 -0.047103 25 6 0 4.572651 1.256994 1.032507 26 6 0 2.757084 1.593558 -0.424566 27 6 0 -3.637507 0.038950 1.252006 28 6 0 4.895046 2.529238 0.211460 29 6 0 3.900575 2.465347 -0.972481 30 6 0 -4.480903 1.253029 1.699060 31 6 0 -5.954647 0.857542 1.850585 32 6 0 -6.480128 0.141209 0.596379 33 6 0 -6.930584 1.110322 -0.517197 34 6 0 6.035783 -0.317387 -0.203576 35 6 0 7.401839 -2.000341 1.073651 36 6 0 5.976722 -0.395577 2.209760 37 6 0 6.842406 -1.427862 2.287046 38 1 0 -0.302373 -2.649573 -2.325894 39 1 0 -2.408315 -2.088050 1.675574 40 1 0 -4.405658 -1.015300 2.712607 41 1 0 4.398915 4.383023 0.416387 42 1 0 3.881923 4.072720 -2.090495 43 1 0 -3.539749 2.634268 0.669995 44 1 0 -6.911683 -0.255030 3.174653 45 1 0 -6.278017 -0.212886 -1.701006 46 1 0 7.271002 -1.728315 -0.975571 47 1 0 1.821096 1.382951 -2.341406 48 1 0 2.803858 -0.030283 -1.830849 49 1 0 -4.113736 0.211670 -0.850090 50 1 0 4.493761 1.560372 2.080954 51 1 0 2.000531 2.244397 0.034039 52 1 0 -2.617454 0.376083 1.041053 53 1 0 5.939196 2.550937 -0.120856 54 1 0 4.377673 1.982991 -1.827064 55 1 0 -4.114893 1.597587 2.675646 56 1 0 -6.557726 1.755885 2.014217 57 1 0 -7.387412 -0.409572 0.878159 58 1 0 5.535726 0.047653 3.094638 59 1 0 7.134633 -1.850002 3.238152 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1703137 0.0363038 0.0348955 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 4955.2964421310 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.21446945 A.U. after 14 cycles Convg = 0.5565D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006947233 RMS 0.001019415 Step number 33 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-8.44D-01 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00140 0.00215 0.00310 0.00382 0.00533 Eigenvalues --- 0.00713 0.00993 0.01004 0.01041 0.01160 Eigenvalues --- 0.01296 0.01342 0.01379 0.01442 0.01505 Eigenvalues --- 0.02029 0.02467 0.02571 0.02604 0.02661 Eigenvalues --- 0.02667 0.02743 0.02799 0.02844 0.02994 Eigenvalues --- 0.03251 0.03363 0.03457 0.03521 0.03728 Eigenvalues --- 0.04134 0.04328 0.04393 0.04786 0.04894 Eigenvalues --- 0.05007 0.05012 0.05218 0.05322 0.05386 Eigenvalues --- 0.05461 0.05495 0.05547 0.05607 0.05735 Eigenvalues --- 0.05835 0.05855 0.05921 0.06273 0.06299 Eigenvalues --- 0.06566 0.06726 0.07061 0.07128 0.07236 Eigenvalues --- 0.07556 0.07782 0.08203 0.08598 0.08887 Eigenvalues --- 0.10630 0.11026 0.11483 0.11636 0.12678 Eigenvalues --- 0.13412 0.13911 0.14411 0.14938 0.15328 Eigenvalues --- 0.15409 0.15694 0.15831 0.15985 0.15999 Eigenvalues --- 0.16002 0.16020 0.16035 0.16102 0.16212 Eigenvalues --- 0.16305 0.16491 0.16600 0.16621 0.17369 Eigenvalues --- 0.17537 0.18486 0.18519 0.18776 0.19869 Eigenvalues --- 0.20584 0.21171 0.21436 0.21973 0.22345 Eigenvalues --- 0.22414 0.22607 0.23253 0.23872 0.24523 Eigenvalues --- 0.24648 0.24867 0.25042 0.25138 0.25391 Eigenvalues --- 0.25745 0.26041 0.26214 0.26665 0.26967 Eigenvalues --- 0.27646 0.27697 0.28093 0.28832 0.30353 Eigenvalues --- 0.33634 0.33822 0.33959 0.34067 0.34291 Eigenvalues --- 0.34343 0.34422 0.34436 0.34448 0.34570 Eigenvalues --- 0.34823 0.36599 0.37452 0.37532 0.38136 Eigenvalues --- 0.38704 0.39174 0.41183 0.41324 0.41609 Eigenvalues --- 0.41769 0.42929 0.45336 0.48498 0.48651 Eigenvalues --- 0.49642 0.51131 0.51246 0.51314 0.51441 Eigenvalues --- 0.51661 0.51813 0.53318 0.54701 0.55272 Eigenvalues --- 0.55921 0.57526 0.61036 0.62071 0.63106 Eigenvalues --- 0.68016 0.74184 0.77699 0.79068 0.83456 Eigenvalues --- 0.91716 0.92783 0.93004 0.94264 0.94790 Eigenvalues --- 0.96262 0.97613 1.00502 1.00897 1.03683 Eigenvalues --- 1.110651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.910 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.953 Iteration 1 RMS(Cart)= 0.13873578 RMS(Int)= 0.00303026 Iteration 2 RMS(Cart)= 0.01357665 RMS(Int)= 0.00001575 Iteration 3 RMS(Cart)= 0.00003567 RMS(Int)= 0.00000483 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000483 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.13213 -0.00271 0.00000 0.00615 0.00615 3.13828 R2 3.02909 -0.00167 0.00000 0.00052 0.00052 3.02961 R3 3.01136 0.00116 0.00000 -0.00370 -0.00370 3.00766 R4 2.78558 0.00061 0.00000 0.00065 0.00065 2.78623 R5 3.07702 -0.00064 0.00000 -0.00377 -0.00377 3.07326 R6 3.04567 0.00034 0.00000 0.00038 0.00038 3.04605 R7 2.98718 0.00237 0.00000 -0.00132 -0.00132 2.98585 R8 2.79529 0.00071 0.00000 0.00206 0.00206 2.79735 R9 2.73367 0.00007 0.00000 -0.00028 -0.00028 2.73339 R10 2.68728 -0.00043 0.00000 -0.00046 -0.00046 2.68682 R11 1.87589 -0.00184 0.00000 0.00377 0.00377 1.87966 R12 1.87058 0.00410 0.00000 0.00412 0.00412 1.87470 R13 2.68840 0.00076 0.00000 0.00099 0.00099 2.68939 R14 1.84966 0.00111 0.00000 0.00162 0.00162 1.85128 R15 2.67863 -0.00219 0.00000 -0.00124 -0.00124 2.67739 R16 1.84201 -0.00105 0.00000 0.00054 0.00054 1.84255 R17 2.69270 0.00161 0.00000 0.00335 0.00335 2.69606 R18 1.83327 -0.00108 0.00000 -0.00118 -0.00118 1.83209 R19 2.67919 -0.00049 0.00000 -0.00032 -0.00032 2.67887 R20 1.83361 -0.00005 0.00000 -0.00001 -0.00001 1.83360 R21 2.71221 -0.00015 0.00000 0.00156 0.00156 2.71377 R22 1.83330 -0.00012 0.00000 0.00008 0.00008 1.83338 R23 2.53883 0.00058 0.00000 -0.00093 -0.00093 2.53790 R24 1.84510 0.00147 0.00000 0.00041 0.00041 1.84551 R25 2.66858 -0.00005 0.00000 0.00057 0.00057 2.66916 R26 2.70768 -0.00001 0.00000 -0.00085 -0.00086 2.70682 R27 2.69009 0.00005 0.00000 -0.00086 -0.00086 2.68923 R28 2.70384 -0.00017 0.00000 0.00057 0.00057 2.70442 R29 2.27648 -0.00019 0.00000 0.00002 0.00002 2.27650 R30 2.31336 -0.00068 0.00000 -0.00015 -0.00015 2.31321 R31 2.30318 0.00002 0.00000 0.00008 0.00008 2.30326 R32 2.78276 -0.00177 0.00000 -0.00128 -0.00128 2.78147 R33 2.63940 0.00154 0.00000 0.00064 0.00064 2.64005 R34 2.61397 0.00014 0.00000 0.00022 0.00022 2.61419 R35 2.60446 0.00079 0.00000 0.00036 0.00036 2.60482 R36 2.67064 0.00059 0.00000 0.00027 0.00027 2.67090 R37 1.91516 0.00066 0.00000 0.00035 0.00035 1.91551 R38 2.86083 -0.00024 0.00000 0.00008 0.00008 2.86091 R39 2.07044 -0.00007 0.00000 -0.00022 -0.00022 2.07022 R40 2.06756 0.00023 0.00000 0.00071 0.00071 2.06828 R41 2.90354 0.00127 0.00000 0.00119 0.00120 2.90474 R42 2.07201 0.00004 0.00000 0.00031 0.00031 2.07232 R43 2.92551 -0.00377 0.00000 -0.00626 -0.00625 2.91926 R44 2.06794 0.00045 0.00000 0.00008 0.00008 2.06801 R45 2.90784 -0.00060 0.00000 -0.00313 -0.00313 2.90472 R46 2.07550 -0.00010 0.00000 -0.00024 -0.00024 2.07526 R47 2.91849 -0.00033 0.00000 -0.00099 -0.00100 2.91749 R48 2.06894 0.00015 0.00000 -0.00046 -0.00046 2.06848 R49 2.92436 -0.00012 0.00000 -0.00099 -0.00099 2.92337 R50 2.07109 0.00091 0.00000 0.00208 0.00208 2.07317 R51 2.06197 0.00003 0.00000 -0.00156 -0.00156 2.06041 R52 2.89769 -0.00060 0.00000 0.00062 0.00062 2.89831 R53 2.07561 -0.00003 0.00000 -0.00065 -0.00065 2.07496 R54 2.90447 -0.00011 0.00000 -0.00026 -0.00026 2.90420 R55 2.06793 0.00005 0.00000 -0.00016 -0.00016 2.06778 R56 2.91664 0.00040 0.00000 0.00089 0.00089 2.91753 R57 2.07520 -0.00003 0.00000 -0.00009 -0.00009 2.07510 R58 2.74695 0.00105 0.00000 0.00042 0.00042 2.74738 R59 2.55008 -0.00005 0.00000 -0.00004 -0.00004 2.55003 R60 2.04749 0.00067 0.00000 0.00046 0.00046 2.04795 R61 2.04248 0.00054 0.00000 0.00042 0.00042 2.04290 A1 1.71278 0.00217 0.00000 -0.00270 -0.00270 1.71008 A2 1.82552 -0.00208 0.00000 -0.00121 -0.00121 1.82431 A3 1.96633 -0.00054 0.00000 -0.00196 -0.00196 1.96436 A4 1.82937 -0.00189 0.00000 0.00021 0.00020 1.82958 A5 2.02557 0.00010 0.00000 -0.00245 -0.00246 2.02311 A6 2.06216 0.00201 0.00000 0.00663 0.00663 2.06879 A7 1.79416 -0.00236 0.00000 0.00114 0.00113 1.79530 A8 1.83756 0.00178 0.00000 0.00844 0.00843 1.84600 A9 1.96453 -0.00120 0.00000 -0.00446 -0.00447 1.96007 A10 1.85092 0.00267 0.00000 -0.00004 -0.00005 1.85086 A11 1.97077 -0.00035 0.00000 -0.00246 -0.00246 1.96831 A12 2.02574 -0.00049 0.00000 -0.00154 -0.00154 2.02420 A13 2.25407 -0.00695 0.00000 -0.01338 -0.01338 2.24069 A14 2.07688 -0.00129 0.00000 -0.00263 -0.00263 2.07425 A15 2.22739 0.00361 0.00000 0.00093 0.00093 2.22832 A16 1.95220 0.00121 0.00000 0.00640 0.00640 1.95860 A17 1.96084 0.00288 0.00000 0.00754 0.00754 1.96838 A18 1.88206 0.00161 0.00000 0.00145 0.00145 1.88351 A19 1.85141 -0.00219 0.00000 -0.00920 -0.00920 1.84221 A20 1.88803 0.00009 0.00000 0.00153 0.00153 1.88957 A21 1.90444 -0.00011 0.00000 0.00006 0.00006 1.90450 A22 1.90209 0.00135 0.00000 0.00273 0.00273 1.90483 A23 1.88861 -0.00002 0.00000 0.00138 0.00138 1.88999 A24 1.94664 -0.00053 0.00000 0.00013 0.00012 1.94676 A25 2.03781 0.00068 0.00000 -0.00022 -0.00022 2.03759 A26 2.08636 -0.00067 0.00000 -0.00066 -0.00067 2.08569 A27 2.08578 0.00028 0.00000 0.00010 0.00009 2.08588 A28 2.10567 0.00037 0.00000 0.00014 0.00014 2.10580 A29 2.24537 0.00020 0.00000 0.00016 0.00016 2.24553 A30 2.00921 -0.00013 0.00000 -0.00003 -0.00002 2.00918 A31 2.02861 -0.00007 0.00000 -0.00013 -0.00013 2.02847 A32 1.89635 0.00030 0.00000 -0.00077 -0.00077 1.89558 A33 1.90747 0.00001 0.00000 0.00183 0.00183 1.90930 A34 1.90938 -0.00024 0.00000 -0.00074 -0.00074 1.90863 A35 1.90957 -0.00018 0.00000 0.00097 0.00097 1.91054 A36 1.91817 0.00009 0.00000 -0.00169 -0.00169 1.91648 A37 1.92264 0.00002 0.00000 0.00040 0.00040 1.92305 A38 1.77017 -0.00030 0.00000 -0.00020 -0.00020 1.76998 A39 1.99995 0.00226 0.00000 -0.00131 -0.00131 1.99865 A40 1.90070 -0.00124 0.00000 -0.00062 -0.00062 1.90008 A41 1.95040 -0.00084 0.00000 -0.00008 -0.00008 1.95032 A42 1.93167 0.00029 0.00000 0.00110 0.00110 1.93277 A43 1.90726 -0.00019 0.00000 0.00105 0.00105 1.90831 A44 1.91646 0.00034 0.00000 0.00224 0.00224 1.91869 A45 1.88318 -0.00008 0.00000 -0.00305 -0.00305 1.88013 A46 1.92080 0.00021 0.00000 0.00089 0.00089 1.92170 A47 2.03641 -0.00119 0.00000 -0.00150 -0.00150 2.03490 A48 1.83417 0.00018 0.00000 -0.00046 -0.00046 1.83371 A49 1.87058 0.00062 0.00000 0.00213 0.00213 1.87271 A50 1.91819 0.00033 0.00000 -0.00112 -0.00112 1.91707 A51 1.85831 0.00038 0.00000 -0.00096 -0.00097 1.85734 A52 1.91040 -0.00027 0.00000 0.00162 0.00162 1.91202 A53 1.96438 -0.00067 0.00000 -0.00118 -0.00118 1.96319 A54 1.90986 0.00030 0.00000 0.00024 0.00024 1.91010 A55 1.90164 -0.00008 0.00000 0.00148 0.00149 1.90313 A56 1.95590 0.00053 0.00000 0.00426 0.00426 1.96016 A57 1.96027 -0.00091 0.00000 -0.00270 -0.00271 1.95756 A58 1.86041 0.00029 0.00000 -0.00490 -0.00491 1.85550 A59 1.89842 0.00035 0.00000 0.00077 0.00077 1.89918 A60 1.88737 0.00004 0.00000 0.00136 0.00136 1.88872 A61 1.89917 -0.00029 0.00000 0.00122 0.00122 1.90039 A62 1.87731 -0.00403 0.00000 -0.01827 -0.01826 1.85906 A63 1.91717 0.00120 0.00000 0.00174 0.00171 1.91888 A64 1.93538 0.00191 0.00000 0.00842 0.00839 1.94377 A65 1.81110 0.00156 0.00000 0.00277 0.00275 1.81385 A66 1.95572 0.00030 0.00000 0.00184 0.00184 1.95755 A67 1.96176 -0.00112 0.00000 0.00213 0.00211 1.96387 A68 1.90925 0.00064 0.00000 -0.00118 -0.00119 1.90806 A69 1.95792 0.00024 0.00000 -0.00090 -0.00090 1.95702 A70 1.94464 -0.00071 0.00000 -0.00059 -0.00060 1.94405 A71 1.80136 -0.00131 0.00000 -0.00365 -0.00366 1.79770 A72 1.93195 0.00070 0.00000 0.00144 0.00146 1.93340 A73 1.91395 0.00045 0.00000 0.00471 0.00471 1.91867 A74 1.92814 0.00034 0.00000 0.00122 0.00121 1.92936 A75 1.85694 0.00005 0.00000 -0.00111 -0.00111 1.85583 A76 1.96110 0.00005 0.00000 0.00156 0.00156 1.96266 A77 1.92912 -0.00035 0.00000 -0.00356 -0.00356 1.92556 A78 1.89864 0.00006 0.00000 0.00035 0.00035 1.89899 A79 1.88948 -0.00018 0.00000 0.00140 0.00140 1.89088 A80 1.83278 -0.00110 0.00000 -0.00155 -0.00155 1.83123 A81 1.93413 0.00065 0.00000 -0.00050 -0.00050 1.93363 A82 1.94677 0.00018 0.00000 -0.00025 -0.00025 1.94652 A83 1.94783 0.00037 0.00000 0.00037 0.00036 1.94819 A84 1.90998 0.00019 0.00000 0.00173 0.00173 1.91170 A85 1.89252 -0.00029 0.00000 0.00021 0.00021 1.89274 A86 1.98208 -0.00008 0.00000 -0.00035 -0.00035 1.98173 A87 1.96270 0.00019 0.00000 0.00030 0.00030 1.96301 A88 1.80897 -0.00003 0.00000 0.00012 0.00012 1.80909 A89 1.97784 -0.00023 0.00000 -0.00077 -0.00076 1.97708 A90 1.88267 0.00013 0.00000 0.00037 0.00037 1.88303 A91 1.83271 0.00003 0.00000 0.00051 0.00051 1.83322 A92 2.14834 0.00061 0.00000 0.00159 0.00159 2.14993 A93 1.99473 -0.00015 0.00000 0.00011 0.00011 1.99485 A94 2.13733 -0.00047 0.00000 -0.00178 -0.00178 2.13554 A95 2.14762 -0.00009 0.00000 0.00027 0.00027 2.14789 A96 2.13754 0.00069 0.00000 0.00010 0.00010 2.13764 A97 1.99789 -0.00060 0.00000 -0.00036 -0.00036 1.99753 A98 2.10208 0.00003 0.00000 -0.00009 -0.00009 2.10199 A99 2.21690 0.00006 0.00000 0.00026 0.00026 2.21717 A100 1.96420 -0.00010 0.00000 -0.00017 -0.00018 1.96402 A101 2.15738 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-2.58975 D32 1.74601 0.00102 0.00000 -0.03482 -0.03482 1.71119 D33 -0.40745 0.00079 0.00000 -0.03988 -0.03987 -0.44732 D34 -1.17252 -0.00012 0.00000 -0.01014 -0.01014 -1.18266 D35 3.01618 0.00008 0.00000 -0.00587 -0.00586 3.01031 D36 0.95132 0.00023 0.00000 -0.00775 -0.00774 0.94358 D37 3.07559 0.00005 0.00000 0.00925 0.00925 3.08484 D38 -1.10191 0.00018 0.00000 0.00849 0.00848 -1.09343 D39 1.00848 0.00038 0.00000 0.00824 0.00824 1.01672 D40 -3.07389 0.00058 0.00000 0.00140 0.00140 -3.07249 D41 -0.01066 0.00045 0.00000 0.00014 0.00014 -0.01052 D42 -2.28437 0.00066 0.00000 0.00100 0.00101 -2.28336 D43 -0.04767 -0.00068 0.00000 -0.00152 -0.00152 -0.04920 D44 1.98793 0.00013 0.00000 -0.00023 -0.00023 1.98770 D45 2.45904 0.00022 0.00000 0.00420 0.00420 2.46324 D46 0.32682 0.00061 0.00000 0.00687 0.00687 0.33369 D47 -1.72619 0.00063 0.00000 0.00481 0.00481 -1.72137 D48 3.09481 0.00144 0.00000 -0.00412 -0.00412 3.09070 D49 0.95635 -0.00064 0.00000 -0.00241 -0.00241 0.95394 D50 -1.17363 -0.00002 0.00000 -0.00448 -0.00448 -1.17811 D51 -0.85933 0.00045 0.00000 0.00111 0.00111 -0.85822 D52 1.41591 0.00023 0.00000 -0.00003 -0.00002 1.41589 D53 -2.89731 0.00034 0.00000 0.00077 0.00077 -2.89654 D54 1.20481 -0.00059 0.00000 -0.01089 -0.01089 1.19392 D55 -0.94417 0.00014 0.00000 -0.00750 -0.00750 -0.95167 D56 -3.01309 -0.00007 0.00000 -0.00898 -0.00898 -3.02207 D57 -1.82629 -0.00048 0.00000 -0.00654 -0.00654 -1.83283 D58 2.30792 0.00024 0.00000 -0.00315 -0.00314 2.30477 D59 0.23899 0.00003 0.00000 -0.00463 -0.00463 0.23437 D60 0.08135 0.00005 0.00000 -0.00101 -0.00101 0.08033 D61 -3.07752 0.00017 0.00000 -0.00052 -0.00052 -3.07804 D62 3.11116 -0.00006 0.00000 -0.00542 -0.00542 3.10574 D63 -0.04771 0.00006 0.00000 -0.00493 -0.00493 -0.05263 D64 3.07838 -0.00020 0.00000 -0.00056 -0.00056 3.07782 D65 -0.06893 -0.00018 0.00000 -0.00093 -0.00093 -0.06986 D66 0.04852 -0.00003 0.00000 0.00389 0.00390 0.05242 D67 -3.09878 -0.00001 0.00000 0.00353 0.00353 -3.09525 D68 -3.13905 0.00007 0.00000 0.00249 0.00249 -3.13656 D69 0.01971 -0.00004 0.00000 0.00200 0.00200 0.02170 D70 0.00556 -0.00012 0.00000 0.00233 0.00233 0.00790 D71 -3.11886 -0.00023 0.00000 0.00184 0.00184 -3.11703 D72 -3.13390 -0.00003 0.00000 0.00155 0.00155 -3.13235 D73 0.00997 -0.00003 0.00000 0.00202 0.00202 0.01199 D74 0.00465 0.00016 0.00000 0.00170 0.00170 0.00635 D75 -3.13467 0.00016 0.00000 0.00218 0.00218 -3.13249 D76 1.22680 -0.00018 0.00000 -0.00641 -0.00641 1.22040 D77 -2.98846 0.00010 0.00000 -0.00912 -0.00912 -2.99758 D78 -0.87149 -0.00024 0.00000 -0.00785 -0.00785 -0.87934 D79 -2.97508 -0.00009 0.00000 -0.00408 -0.00408 -2.97915 D80 -0.90715 0.00018 0.00000 -0.00679 -0.00679 -0.91394 D81 1.20982 -0.00015 0.00000 -0.00552 -0.00552 1.20430 D82 -0.86189 -0.00012 0.00000 -0.00403 -0.00403 -0.86591 D83 1.20604 0.00015 0.00000 -0.00674 -0.00674 1.19930 D84 -2.96018 -0.00019 0.00000 -0.00547 -0.00547 -2.96565 D85 -0.81481 -0.00095 0.00000 -0.00022 -0.00022 -0.81503 D86 -2.99270 -0.00040 0.00000 -0.00028 -0.00028 -2.99298 D87 1.23066 -0.00027 0.00000 -0.00292 -0.00292 1.22774 D88 1.18621 -0.00045 0.00000 -0.00138 -0.00137 1.18483 D89 -0.99169 0.00010 0.00000 -0.00143 -0.00143 -0.99312 D90 -3.05151 0.00023 0.00000 -0.00407 -0.00407 -3.05558 D91 -2.95304 -0.00078 0.00000 0.00071 0.00071 -2.95233 D92 1.15225 -0.00024 0.00000 0.00065 0.00065 1.15290 D93 -0.90757 -0.00010 0.00000 -0.00199 -0.00199 -0.90956 D94 1.78515 0.00084 0.00000 -0.00889 -0.00889 1.77626 D95 -0.24589 0.00047 0.00000 -0.00432 -0.00432 -0.25022 D96 -2.36659 0.00068 0.00000 -0.00960 -0.00959 -2.37618 D97 -2.33196 0.00035 0.00000 -0.00951 -0.00951 -2.34147 D98 1.92018 -0.00002 0.00000 -0.00494 -0.00494 1.91523 D99 -0.20052 0.00019 0.00000 -0.01022 -0.01021 -0.21073 D100 -0.28287 0.00030 0.00000 -0.00947 -0.00947 -0.29234 D101 -2.31391 -0.00007 0.00000 -0.00490 -0.00490 -2.31882 D102 1.84857 0.00014 0.00000 -0.01018 -0.01017 1.83840 D103 -2.54856 0.00033 0.00000 -0.00455 -0.00455 -2.55311 D104 -0.46138 0.00020 0.00000 -0.00812 -0.00811 -0.46949 D105 1.58527 0.00032 0.00000 -0.00397 -0.00396 1.58132 D106 1.63190 0.00006 0.00000 -0.00185 -0.00185 1.63005 D107 -2.56411 -0.00007 0.00000 -0.00541 -0.00541 -2.56952 D108 -0.51746 0.00006 0.00000 -0.00126 -0.00126 -0.51871 D109 -0.48976 0.00018 0.00000 -0.00241 -0.00241 -0.49217 D110 1.59742 0.00005 0.00000 -0.00597 -0.00597 1.59145 D111 -2.63911 0.00017 0.00000 -0.00182 -0.00182 -2.64093 D112 3.03371 0.00017 0.00000 0.00201 0.00201 3.03572 D113 -1.19894 0.00023 0.00000 -0.00080 -0.00080 -1.19974 D114 0.87338 -0.00015 0.00000 -0.00099 -0.00099 0.87240 D115 -1.07416 0.00047 0.00000 0.00617 0.00617 -1.06799 D116 0.97639 0.00053 0.00000 0.00336 0.00336 0.97974 D117 3.04871 0.00015 0.00000 0.00317 0.00317 3.05188 D118 0.97819 0.00055 0.00000 0.00891 0.00891 0.98710 D119 3.02873 0.00061 0.00000 0.00610 0.00610 3.03483 D120 -1.18213 0.00023 0.00000 0.00591 0.00592 -1.17622 D121 0.46997 0.00315 0.00000 0.02290 0.02290 0.49287 D122 -1.58334 0.00305 0.00000 0.02685 0.02686 -1.55648 D123 2.64055 0.00274 0.00000 0.02496 0.02497 2.66553 D124 2.47280 -0.00016 0.00000 0.00408 0.00408 2.47688 D125 0.41949 -0.00026 0.00000 0.00803 0.00803 0.42752 D126 -1.63980 -0.00057 0.00000 0.00614 0.00615 -1.63365 D127 -1.69374 0.00059 0.00000 0.00919 0.00919 -1.68455 D128 2.53614 0.00049 0.00000 0.01314 0.01314 2.54928 D129 0.47685 0.00017 0.00000 0.01126 0.01126 0.48811 D130 -2.98718 0.00027 0.00000 -0.00696 -0.00696 -2.99414 D131 1.19939 -0.00003 0.00000 -0.00560 -0.00559 1.19379 D132 -0.89541 -0.00003 0.00000 -0.00724 -0.00724 -0.90265 D133 1.20215 0.00002 0.00000 -0.00578 -0.00578 1.19637 D134 -0.89447 -0.00028 0.00000 -0.00442 -0.00442 -0.89888 D135 -2.98926 -0.00028 0.00000 -0.00606 -0.00606 -2.99533 D136 -0.87573 0.00026 0.00000 -0.00497 -0.00497 -0.88070 D137 -2.97235 -0.00004 0.00000 -0.00361 -0.00361 -2.97596 D138 1.21604 -0.00004 0.00000 -0.00526 -0.00526 1.21079 D139 -1.22348 0.00045 0.00000 0.00509 0.00509 -1.21839 D140 2.79205 0.00045 0.00000 0.00569 0.00569 2.79774 D141 0.77093 0.00046 0.00000 0.00526 0.00526 0.77620 D142 0.81249 -0.00028 0.00000 0.00307 0.00307 0.81555 D143 -1.45518 -0.00027 0.00000 0.00367 0.00367 -1.45150 D144 2.80689 -0.00027 0.00000 0.00324 0.00324 2.81014 D145 2.91752 -0.00000 0.00000 0.00558 0.00558 2.92310 D146 0.64986 0.00000 0.00000 0.00619 0.00619 0.65604 D147 -1.37126 0.00001 0.00000 0.00576 0.00576 -1.36550 D148 0.26716 0.00011 0.00000 0.00284 0.00284 0.27000 D149 -2.95224 0.00003 0.00000 0.00176 0.00176 -2.95048 D150 2.54456 -0.00003 0.00000 0.00192 0.00192 2.54648 D151 -0.67484 -0.00010 0.00000 0.00084 0.00084 -0.67400 D152 -1.68813 0.00003 0.00000 0.00228 0.00228 -1.68585 D153 1.37565 -0.00004 0.00000 0.00120 0.00120 1.37686 D154 3.13144 0.00006 0.00000 -0.00278 -0.00278 3.12866 D155 -0.01313 -0.00004 0.00000 -0.00348 -0.00348 -0.01661 D156 -0.01260 0.00006 0.00000 -0.00329 -0.00329 -0.01590 D157 3.12601 -0.00003 0.00000 -0.00400 -0.00400 3.12201 D158 -0.01550 -0.00003 0.00000 0.00059 0.00059 -0.01491 D159 3.12917 0.00007 0.00000 0.00132 0.00132 3.13049 D160 3.13221 -0.00005 0.00000 0.00099 0.00099 3.13320 D161 -0.00631 0.00005 0.00000 0.00171 0.00171 -0.00460 Item Value Threshold Converged? Maximum Force 0.006947 0.002500 NO RMS Force 0.001019 0.001667 YES Maximum Displacement 0.580101 0.010000 NO RMS Displacement 0.139382 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.166918 -0.609139 -1.763984 2 15 0 -2.150734 -2.251386 -0.306538 3 8 0 -1.331059 -0.880164 -0.611046 4 8 0 0.947084 0.035617 -0.808193 5 8 0 -3.688817 -1.783187 -0.421928 6 8 0 0.389145 -2.057787 -2.118036 7 8 0 -1.904226 -2.568628 1.221578 8 8 0 -3.709845 -0.936104 2.310673 9 8 0 4.572157 3.630616 1.057252 10 8 0 3.289347 3.736441 -1.256886 11 8 0 -4.427615 2.285805 0.658413 12 8 0 -6.168881 0.061223 2.856075 13 8 0 -6.571935 0.707439 -1.938026 14 8 0 3.396979 0.719537 0.611830 15 8 0 -5.630359 -0.842759 0.017826 16 8 0 -0.648030 0.248444 -2.862601 17 8 0 -1.808252 -3.333445 -1.256866 18 8 0 -7.424577 2.222990 -0.523133 19 8 0 5.675811 0.195231 -1.357355 20 8 0 8.390823 -2.797120 0.773140 21 7 0 5.681314 0.221828 0.948182 22 7 0 7.012113 -1.281237 -0.241625 23 6 0 2.081558 0.701819 -1.409322 24 6 0 -4.244641 -0.527072 -0.054837 25 6 0 4.637719 1.257325 1.019731 26 6 0 2.753556 1.556791 -0.356029 27 6 0 -3.719092 0.039005 1.274108 28 6 0 4.883822 2.544757 0.202188 29 6 0 3.848226 2.461602 -0.944012 30 6 0 -4.554197 1.281626 1.650978 31 6 0 -6.044080 0.923100 1.714202 32 6 0 -6.508852 0.206531 0.436553 33 6 0 -6.860721 1.175452 -0.712784 34 6 0 6.088101 -0.259970 -0.298474 35 6 0 7.569575 -1.905136 0.897511 36 6 0 6.147293 -0.357793 2.114637 37 6 0 7.048316 -1.361973 2.141273 38 1 0 -0.320443 -2.753579 -2.076455 39 1 0 -2.562789 -2.125858 1.816902 40 1 0 -4.625986 -1.029347 2.644912 41 1 0 4.173729 4.309979 0.482431 42 1 0 3.760875 4.094806 -2.024456 43 1 0 -3.519803 2.628275 0.666758 44 1 0 -7.103951 -0.163334 2.984409 45 1 0 -6.175267 -0.179749 -1.841561 46 1 0 7.331097 -1.623422 -1.140863 47 1 0 1.735983 1.338965 -2.230764 48 1 0 2.785985 -0.047673 -1.783410 49 1 0 -4.052275 0.194201 -0.858170 50 1 0 4.594413 1.545065 2.074683 51 1 0 2.000730 2.182439 0.141787 52 1 0 -2.677646 0.342888 1.128580 53 1 0 5.914879 2.609777 -0.166951 54 1 0 4.301454 1.999958 -1.821664 55 1 0 -4.240528 1.631139 2.643501 56 1 0 -6.635311 1.836053 1.833702 57 1 0 -7.446835 -0.316574 0.665393 58 1 0 5.733922 0.063704 3.023446 59 1 0 7.397066 -1.783555 3.073651 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1751045 0.0359693 0.0343136 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 4953.9269045530 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.21666596 A.U. after 12 cycles Convg = 0.9135D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002833890 RMS 0.000391616 Step number 34 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00146 0.00215 0.00300 0.00381 0.00529 Eigenvalues --- 0.00714 0.00961 0.01006 0.01032 0.01156 Eigenvalues --- 0.01270 0.01341 0.01379 0.01417 0.01505 Eigenvalues --- 0.02031 0.02457 0.02571 0.02604 0.02656 Eigenvalues --- 0.02667 0.02743 0.02799 0.02837 0.02995 Eigenvalues --- 0.03257 0.03359 0.03447 0.03520 0.03740 Eigenvalues --- 0.04133 0.04264 0.04393 0.04786 0.04887 Eigenvalues --- 0.05004 0.05009 0.05218 0.05317 0.05373 Eigenvalues --- 0.05462 0.05497 0.05554 0.05610 0.05728 Eigenvalues --- 0.05839 0.05863 0.05929 0.06285 0.06334 Eigenvalues --- 0.06599 0.06718 0.07060 0.07110 0.07197 Eigenvalues --- 0.07564 0.07766 0.08195 0.08585 0.08893 Eigenvalues --- 0.10509 0.11023 0.11476 0.11627 0.12678 Eigenvalues --- 0.13353 0.13905 0.14491 0.15010 0.15326 Eigenvalues --- 0.15435 0.15755 0.15852 0.15982 0.15992 Eigenvalues --- 0.16001 0.16022 0.16032 0.16138 0.16220 Eigenvalues --- 0.16296 0.16507 0.16601 0.16634 0.17400 Eigenvalues --- 0.17686 0.18481 0.18615 0.18756 0.19822 Eigenvalues --- 0.20620 0.21205 0.21597 0.21948 0.22409 Eigenvalues --- 0.22453 0.22535 0.23228 0.23851 0.24514 Eigenvalues --- 0.24643 0.24867 0.25052 0.25210 0.25387 Eigenvalues --- 0.25669 0.25950 0.26238 0.26709 0.26959 Eigenvalues --- 0.27641 0.27669 0.28097 0.28962 0.30443 Eigenvalues --- 0.33636 0.33822 0.33963 0.34068 0.34291 Eigenvalues --- 0.34342 0.34422 0.34435 0.34448 0.34559 Eigenvalues --- 0.34826 0.36611 0.37468 0.37535 0.38136 Eigenvalues --- 0.38704 0.39204 0.41190 0.41339 0.41612 Eigenvalues --- 0.41769 0.42731 0.45337 0.48496 0.48626 Eigenvalues --- 0.49641 0.51131 0.51246 0.51309 0.51442 Eigenvalues --- 0.51667 0.51891 0.53440 0.54173 0.55017 Eigenvalues --- 0.55885 0.57517 0.61036 0.62030 0.63071 Eigenvalues --- 0.68015 0.74251 0.77406 0.79005 0.82735 Eigenvalues --- 0.91553 0.92793 0.93049 0.94253 0.94789 Eigenvalues --- 0.96262 0.97449 1.00461 1.00536 1.03798 Eigenvalues --- 1.109261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 1.12081 -0.50173 0.38092 Cosine: 0.896 > 0.840 Length: 0.994 GDIIS step was calculated using 3 of the last 34 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.995 Iteration 1 RMS(Cart)= 0.13902918 RMS(Int)= 0.00693891 Iteration 2 RMS(Cart)= 0.06457073 RMS(Int)= 0.00043668 Iteration 3 RMS(Cart)= 0.00124938 RMS(Int)= 0.00003838 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00003838 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.13828 -0.00118 0.00368 0.00916 0.01284 3.15113 R2 3.02961 -0.00124 0.00006 0.00278 0.00284 3.03244 R3 3.00766 0.00015 -0.00090 -0.00678 -0.00769 2.99997 R4 2.78623 0.00053 0.00019 0.00069 0.00088 2.78711 R5 3.07326 0.00063 0.00156 -0.00834 -0.00678 3.06648 R6 3.04605 -0.00060 -0.00010 0.00122 0.00112 3.04717 R7 2.98585 0.00109 -0.00200 -0.00129 -0.00329 2.98257 R8 2.79735 0.00061 0.00115 0.00274 0.00389 2.80124 R9 2.73339 0.00003 0.00026 -0.00092 -0.00067 2.73273 R10 2.68682 -0.00095 -0.00060 0.00309 0.00249 2.68931 R11 1.87966 -0.00090 0.00153 0.00706 0.00859 1.88824 R12 1.87470 0.00283 0.00184 -0.00078 0.00107 1.87577 R13 2.68939 0.00053 0.00043 0.00026 0.00069 2.69007 R14 1.85128 0.00016 0.00140 -0.00055 0.00085 1.85213 R15 2.67739 -0.00074 -0.00131 0.00271 0.00140 2.67879 R16 1.84255 0.00080 0.00101 0.00268 0.00369 1.84624 R17 2.69606 0.00088 0.00269 0.00085 0.00354 2.69960 R18 1.83209 -0.00036 0.00028 -0.00022 0.00006 1.83215 R19 2.67887 -0.00019 -0.00034 0.00005 -0.00029 2.67858 R20 1.83360 -0.00009 0.00005 -0.00015 -0.00010 1.83350 R21 2.71377 -0.00048 0.00122 0.00098 0.00220 2.71597 R22 1.83338 -0.00004 0.00010 0.00001 0.00011 1.83349 R23 2.53790 0.00077 0.00003 -0.00117 -0.00114 2.53676 R24 1.84551 0.00117 -0.00026 0.00011 -0.00015 1.84536 R25 2.66916 0.00051 -0.00102 0.00227 0.00120 2.67035 R26 2.70682 -0.00024 -0.00020 -0.00144 -0.00160 2.70522 R27 2.68923 0.00043 0.00080 -0.00049 0.00031 2.68954 R28 2.70442 0.00009 -0.00026 0.00084 0.00058 2.70499 R29 2.27650 -0.00026 -0.00005 0.00007 0.00002 2.27652 R30 2.31321 -0.00062 0.00058 -0.00017 0.00041 2.31363 R31 2.30326 -0.00008 0.00003 0.00016 0.00018 2.30344 R32 2.78147 -0.00065 0.00117 -0.00090 0.00027 2.78174 R33 2.64005 0.00130 -0.00118 0.00013 -0.00105 2.63900 R34 2.61419 0.00003 -0.00054 0.00058 0.00004 2.61423 R35 2.60482 0.00065 -0.00060 0.00072 0.00012 2.60494 R36 2.67090 0.00044 0.00031 -0.00013 0.00018 2.67108 R37 1.91551 0.00051 -0.00018 0.00015 -0.00003 1.91548 R38 2.86091 -0.00004 0.00049 0.00084 0.00133 2.86224 R39 2.07022 -0.00007 -0.00020 0.00012 -0.00007 2.07014 R40 2.06828 -0.00002 -0.00005 0.00016 0.00011 2.06839 R41 2.90474 0.00075 -0.00050 0.00371 0.00321 2.90794 R42 2.07232 -0.00010 -0.00003 -0.00024 -0.00027 2.07204 R43 2.91926 -0.00064 -0.00207 0.00079 -0.00135 2.91791 R44 2.06801 0.00006 -0.00032 -0.00034 -0.00066 2.06735 R45 2.90472 0.00012 -0.00077 0.00116 0.00047 2.90519 R46 2.07526 0.00011 -0.00025 0.00015 -0.00010 2.07516 R47 2.91749 0.00004 0.00037 -0.00113 -0.00076 2.91673 R48 2.06848 0.00006 -0.00055 -0.00031 -0.00086 2.06762 R49 2.92337 -0.00063 0.00218 -0.00571 -0.00353 2.91984 R50 2.07317 0.00012 0.00042 0.00062 0.00104 2.07420 R51 2.06041 0.00031 -0.00048 0.00005 -0.00043 2.05998 R52 2.89831 0.00016 0.00041 0.00031 0.00072 2.89903 R53 2.07496 0.00000 -0.00027 -0.00025 -0.00051 2.07445 R54 2.90420 -0.00006 -0.00042 -0.00183 -0.00225 2.90195 R55 2.06778 0.00006 -0.00013 -0.00013 -0.00026 2.06751 R56 2.91753 0.00028 -0.00052 0.00182 0.00130 2.91883 R57 2.07510 0.00001 0.00009 -0.00004 0.00005 2.07515 R58 2.74738 0.00082 -0.00044 0.00026 -0.00018 2.74720 R59 2.55003 0.00001 0.00024 0.00001 0.00025 2.55028 R60 2.04795 0.00050 -0.00019 0.00020 0.00001 2.04796 R61 2.04290 0.00038 -0.00020 0.00026 0.00006 2.04296 A1 1.71008 0.00040 -0.00361 -0.00831 -0.01194 1.69813 A2 1.82431 -0.00036 -0.00058 0.00324 0.00269 1.82700 A3 1.96436 -0.00004 0.00179 -0.00181 -0.00007 1.96429 A4 1.82958 -0.00036 0.00282 0.01003 0.01285 1.84242 A5 2.02311 0.00012 -0.00179 -0.00395 -0.00579 2.01731 A6 2.06879 0.00022 0.00074 0.00021 0.00094 2.06973 A7 1.79530 -0.00004 -0.00092 0.01770 0.01676 1.81206 A8 1.84600 -0.00045 0.00668 -0.00957 -0.00289 1.84311 A9 1.96007 0.00024 -0.00364 0.00318 -0.00050 1.95957 A10 1.85086 0.00039 0.00158 -0.00680 -0.00524 1.84563 A11 1.96831 0.00020 0.00092 -0.00210 -0.00123 1.96708 A12 2.02420 -0.00033 -0.00379 -0.00102 -0.00483 2.01937 A13 2.24069 -0.00194 -0.01293 0.01620 0.00328 2.24396 A14 2.07425 -0.00042 -0.00184 0.00168 -0.00016 2.07409 A15 2.22832 0.00093 0.00304 -0.00547 -0.00242 2.22590 A16 1.95860 -0.00007 -0.00278 0.00231 -0.00046 1.95814 A17 1.96838 -0.00019 0.00259 -0.00905 -0.00647 1.96191 A18 1.88351 -0.00007 -0.00100 -0.00410 -0.00510 1.87840 A19 1.84221 -0.00078 -0.00398 -0.00409 -0.00806 1.83415 A20 1.88957 0.00007 -0.00018 0.00135 0.00117 1.89074 A21 1.90450 -0.00000 -0.00012 0.00071 0.00059 1.90509 A22 1.90483 0.00019 0.00110 -0.00219 -0.00109 1.90373 A23 1.88999 -0.00022 0.00087 -0.00050 0.00037 1.89036 A24 1.94676 -0.00062 0.00249 -0.00282 -0.00001 1.94675 A25 2.03759 0.00046 -0.00170 0.00690 0.00517 2.04277 A26 2.08569 -0.00031 -0.00077 -0.00027 -0.00102 2.08467 A27 2.08588 0.00017 0.00093 -0.00027 0.00068 2.08655 A28 2.10580 0.00013 0.00020 -0.00005 0.00016 2.10597 A29 2.24553 0.00016 -0.00051 0.00033 -0.00018 2.24535 A30 2.00918 -0.00011 0.00049 -0.00045 0.00004 2.00922 A31 2.02847 -0.00006 0.00001 0.00012 0.00013 2.02860 A32 1.89558 0.00050 -0.00074 0.00149 0.00075 1.89633 A33 1.90930 -0.00011 0.00036 0.00059 0.00096 1.91026 A34 1.90863 -0.00034 0.00038 -0.00212 -0.00174 1.90689 A35 1.91054 -0.00010 -0.00069 0.00309 0.00240 1.91295 A36 1.91648 0.00004 0.00020 -0.00249 -0.00229 1.91419 A37 1.92305 0.00002 0.00047 -0.00054 -0.00007 1.92298 A38 1.76998 0.00013 0.00083 -0.00295 -0.00211 1.76787 A39 1.99865 0.00057 0.00149 -0.00375 -0.00225 1.99640 A40 1.90008 -0.00026 -0.00076 0.00033 -0.00044 1.89964 A41 1.95032 -0.00027 -0.00059 0.00321 0.00259 1.95291 A42 1.93277 0.00009 -0.00023 0.00024 0.00002 1.93279 A43 1.90831 -0.00024 -0.00068 0.00255 0.00187 1.91018 A44 1.91869 -0.00021 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2.21741 A100 1.96402 -0.00011 0.00010 -0.00025 -0.00015 1.96387 A101 2.15718 0.00012 -0.00019 -0.00015 -0.00034 2.15684 A102 1.99946 -0.00016 0.00047 -0.00037 0.00010 1.99956 A103 2.12652 0.00004 -0.00028 0.00052 0.00024 2.12677 A104 2.09501 0.00009 -0.00005 0.00015 0.00010 2.09511 A105 2.06744 -0.00013 0.00020 -0.00002 0.00018 2.06762 A106 2.12073 0.00004 -0.00015 -0.00013 -0.00028 2.12045 D1 -2.25636 -0.00024 -0.06912 -0.06857 -0.13767 -2.39403 D2 -0.37745 -0.00058 -0.06742 -0.05984 -0.12727 -0.50472 D3 1.89026 -0.00060 -0.06568 -0.05837 -0.12406 1.76620 D4 -2.92147 0.00005 0.02722 0.02127 0.04843 -2.87304 D5 1.48718 0.00038 0.02836 0.01820 0.04658 1.53376 D6 -0.82863 0.00031 0.02625 0.01203 0.03832 -0.79031 D7 0.60300 -0.00054 -0.01252 -0.11851 -0.13103 0.47197 D8 2.39247 -0.00034 -0.01570 -0.12320 -0.13891 2.25356 D9 -1.60106 -0.00034 -0.01495 -0.11901 -0.13394 -1.73500 D10 -2.17405 0.00049 0.05747 0.19844 0.25590 -1.91815 D11 2.17103 0.00024 0.05376 0.20238 0.25614 2.42717 D12 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-2.98860 D138 1.21079 -0.00005 -0.00381 -0.01055 -0.01436 1.19642 D139 -1.21839 -0.00002 0.00646 0.00392 0.01038 -1.20801 D140 2.79774 -0.00006 0.00620 0.00179 0.00799 2.80573 D141 0.77620 -0.00001 0.00618 0.00223 0.00841 0.78460 D142 0.81555 -0.00005 0.00442 0.00426 0.00867 0.82423 D143 -1.45150 -0.00008 0.00415 0.00213 0.00629 -1.44522 D144 2.81014 -0.00004 0.00413 0.00257 0.00670 2.81684 D145 2.92310 -0.00005 0.00710 0.00499 0.01208 2.93518 D146 0.65604 -0.00009 0.00683 0.00286 0.00969 0.66574 D147 -1.36550 -0.00004 0.00681 0.00330 0.01011 -1.35539 D148 0.27000 0.00003 0.00250 0.00401 0.00652 0.27652 D149 -2.95048 -0.00001 0.00295 0.00023 0.00319 -2.94729 D150 2.54648 -0.00008 0.00124 0.00538 0.00661 2.55309 D151 -0.67400 -0.00012 0.00169 0.00160 0.00328 -0.67072 D152 -1.68585 -0.00003 0.00123 0.00543 0.00666 -1.67919 D153 1.37686 -0.00007 0.00168 0.00165 0.00333 1.38018 D154 3.12866 0.00008 0.00129 -0.00742 -0.00613 3.12253 D155 -0.01661 0.00000 0.00174 -0.00715 -0.00540 -0.02202 D156 -0.01590 0.00011 0.00081 -0.00512 -0.00431 -0.02020 D157 3.12201 0.00003 0.00127 -0.00484 -0.00358 3.11844 D158 -0.01491 -0.00005 0.00018 0.00109 0.00128 -0.01363 D159 3.13049 0.00003 -0.00029 0.00081 0.00053 3.13101 D160 3.13320 -0.00006 0.00042 0.00033 0.00074 3.13394 D161 -0.00460 0.00002 -0.00005 0.00005 -0.00001 -0.00460 Item Value Threshold Converged? Maximum Force 0.002834 0.002500 NO RMS Force 0.000392 0.001667 YES Maximum Displacement 0.813730 0.010000 NO RMS Displacement 0.193087 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.201458 -0.666839 -1.532111 2 15 0 -2.168726 -2.346593 -0.084326 3 8 0 -1.263967 -1.016152 -0.295331 4 8 0 0.971668 -0.052762 -0.625609 5 8 0 -3.674759 -1.834099 -0.347673 6 8 0 0.330991 -2.081721 -2.016691 7 8 0 -2.090793 -2.672749 1.457944 8 8 0 -3.879906 -0.893315 2.345326 9 8 0 4.576696 3.598103 1.186411 10 8 0 3.144837 3.782479 -0.998084 11 8 0 -4.379689 2.288694 0.546319 12 8 0 -6.348455 0.153080 2.642913 13 8 0 -6.346582 0.727179 -2.175891 14 8 0 3.446463 0.675400 0.676880 15 8 0 -5.609931 -0.811073 -0.118354 16 8 0 -0.779653 0.249949 -2.532332 17 8 0 -1.771214 -3.446659 -0.994935 18 8 0 -7.259101 2.296189 -0.861196 19 8 0 5.596113 0.302902 -1.451465 20 8 0 8.526814 -2.704110 0.347699 21 7 0 5.756859 0.222123 0.846769 22 7 0 7.041972 -1.185295 -0.499315 23 6 0 2.015553 0.717965 -1.263948 24 6 0 -4.212440 -0.545302 -0.073497 25 6 0 4.697308 1.226432 1.035456 26 6 0 2.725705 1.539505 -0.208075 27 6 0 -3.784153 0.046832 1.280722 28 6 0 4.862040 2.556346 0.268380 29 6 0 3.758043 2.505787 -0.811441 30 6 0 -4.612956 1.319832 1.554308 31 6 0 -6.111971 0.997487 1.504195 32 6 0 -6.488957 0.271521 0.204553 33 6 0 -6.715214 1.228597 -0.986471 34 6 0 6.090084 -0.189712 -0.445345 35 6 0 7.689609 -1.846295 0.569123 36 6 0 6.310608 -0.401107 1.950723 37 6 0 7.235457 -1.380541 1.869208 38 1 0 -0.328043 -2.812541 -1.843464 39 1 0 -2.745219 -2.148485 1.989132 40 1 0 -4.828579 -0.989229 2.572103 41 1 0 3.975063 4.201071 0.707898 42 1 0 3.594059 4.232442 -1.730013 43 1 0 -3.469060 2.614712 0.622766 44 1 0 -7.295866 -0.049215 2.696368 45 1 0 -5.981869 -0.167188 -2.032059 46 1 0 7.311754 -1.472508 -1.433214 47 1 0 1.571641 1.384618 -2.011326 48 1 0 2.727040 0.036568 -1.740934 49 1 0 -3.921183 0.138685 -0.879472 50 1 0 4.714469 1.461774 2.103700 51 1 0 1.987032 2.115920 0.364631 52 1 0 -2.726540 0.319016 1.213612 53 1 0 5.867024 2.668179 -0.158554 54 1 0 4.161943 2.115725 -1.745799 55 1 0 -4.371463 1.690768 2.558869 56 1 0 -6.691079 1.923781 1.564410 57 1 0 -7.457962 -0.220611 0.361745 58 1 0 5.946139 -0.036506 2.903983 59 1 0 7.653108 -1.838067 2.755204 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1797140 0.0360946 0.0340429 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 4960.7737893430 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.21746577 A.U. after 12 cycles Convg = 0.9973D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008195677 RMS 0.000802088 Step number 35 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.94D-01 RLast= 7.07D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00087 0.00216 0.00343 0.00368 0.00530 Eigenvalues --- 0.00716 0.00990 0.01008 0.01053 0.01170 Eigenvalues --- 0.01298 0.01343 0.01385 0.01411 0.01533 Eigenvalues --- 0.02033 0.02453 0.02574 0.02604 0.02655 Eigenvalues --- 0.02668 0.02745 0.02799 0.02833 0.02997 Eigenvalues --- 0.03266 0.03356 0.03451 0.03520 0.03737 Eigenvalues --- 0.04144 0.04281 0.04412 0.04796 0.04874 Eigenvalues --- 0.05000 0.05071 0.05240 0.05317 0.05371 Eigenvalues --- 0.05475 0.05533 0.05568 0.05609 0.05741 Eigenvalues --- 0.05837 0.05875 0.05942 0.06294 0.06359 Eigenvalues --- 0.06624 0.06731 0.07052 0.07133 0.07568 Eigenvalues --- 0.07622 0.07888 0.08193 0.08590 0.08905 Eigenvalues --- 0.10597 0.11006 0.11553 0.11638 0.12724 Eigenvalues --- 0.13293 0.13910 0.14526 0.15111 0.15384 Eigenvalues --- 0.15477 0.15857 0.15886 0.15980 0.16000 Eigenvalues --- 0.16009 0.16028 0.16033 0.16141 0.16217 Eigenvalues --- 0.16393 0.16510 0.16607 0.16652 0.17434 Eigenvalues --- 0.17732 0.18469 0.18665 0.19112 0.19787 Eigenvalues --- 0.20621 0.21203 0.21575 0.21959 0.22408 Eigenvalues --- 0.22485 0.22568 0.23249 0.23846 0.24514 Eigenvalues --- 0.24640 0.24879 0.25065 0.25378 0.25387 Eigenvalues --- 0.25660 0.25948 0.26405 0.26705 0.27012 Eigenvalues --- 0.27642 0.27885 0.28146 0.29624 0.30479 Eigenvalues --- 0.33636 0.33823 0.33967 0.34070 0.34291 Eigenvalues --- 0.34342 0.34422 0.34435 0.34449 0.34566 Eigenvalues --- 0.34889 0.36645 0.37472 0.37541 0.38140 Eigenvalues --- 0.38707 0.39216 0.41196 0.41357 0.41627 Eigenvalues --- 0.41779 0.42705 0.45341 0.48496 0.48632 Eigenvalues --- 0.49671 0.51131 0.51249 0.51312 0.51452 Eigenvalues --- 0.51666 0.51913 0.53441 0.54988 0.55654 Eigenvalues --- 0.56929 0.57664 0.61036 0.62032 0.63097 Eigenvalues --- 0.68283 0.74182 0.77526 0.79073 0.82592 Eigenvalues --- 0.91541 0.92807 0.93054 0.94251 0.94789 Eigenvalues --- 0.96285 0.97506 1.00481 1.01460 1.05862 Eigenvalues --- 1.109971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.60275 0.82594 -0.48518 0.05649 Cosine: 0.967 > 0.710 Length: 0.604 GDIIS step was calculated using 4 of the last 35 vectors. Iteration 1 RMS(Cart)= 0.20568773 RMS(Int)= 0.00404155 Iteration 2 RMS(Cart)= 0.01900641 RMS(Int)= 0.00002128 Iteration 3 RMS(Cart)= 0.00005765 RMS(Int)= 0.00000884 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000884 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.15113 -0.00526 -0.00203 0.00857 0.00655 3.15767 R2 3.03244 -0.00185 -0.00090 0.00211 0.00121 3.03365 R3 2.99997 0.00159 0.00140 -0.00718 -0.00578 2.99419 R4 2.78711 0.00075 -0.00006 0.00104 0.00098 2.78809 R5 3.06648 -0.00015 0.00138 -0.00819 -0.00681 3.05967 R6 3.04717 -0.00037 -0.00030 0.00111 0.00080 3.04798 R7 2.98257 0.00164 0.00047 -0.00217 -0.00170 2.98086 R8 2.80124 -0.00079 -0.00053 0.00309 0.00256 2.80380 R9 2.73273 0.00009 0.00019 -0.00072 -0.00053 2.73220 R10 2.68931 -0.00115 -0.00127 0.00235 0.00108 2.69039 R11 1.88824 -0.00236 -0.00164 0.00696 0.00532 1.89357 R12 1.87577 0.00287 0.00154 0.00072 0.00226 1.87803 R13 2.69007 0.00045 0.00020 0.00098 0.00118 2.69126 R14 1.85213 -0.00017 0.00054 -0.00069 -0.00016 1.85198 R15 2.67879 -0.00028 -0.00126 0.00231 0.00105 2.67984 R16 1.84624 0.00030 -0.00109 0.00252 0.00143 1.84767 R17 2.69960 0.00054 0.00037 0.00132 0.00169 2.70129 R18 1.83215 0.00005 -0.00047 0.00036 -0.00011 1.83204 R19 2.67858 -0.00013 -0.00007 -0.00013 -0.00019 2.67839 R20 1.83350 -0.00009 0.00004 -0.00017 -0.00013 1.83337 R21 2.71597 -0.00095 -0.00005 -0.00026 -0.00031 2.71566 R22 1.83349 -0.00004 0.00000 -0.00001 -0.00001 1.83348 R23 2.53676 0.00112 0.00008 -0.00048 -0.00040 2.53636 R24 1.84536 0.00118 0.00019 0.00047 0.00066 1.84602 R25 2.67035 0.00029 -0.00039 0.00157 0.00116 2.67152 R26 2.70522 -0.00070 0.00025 -0.00154 -0.00129 2.70393 R27 2.68954 0.00041 -0.00036 0.00033 -0.00003 2.68952 R28 2.70499 0.00021 -0.00003 0.00078 0.00075 2.70574 R29 2.27652 -0.00023 -0.00000 -0.00002 -0.00003 2.27650 R30 2.31363 -0.00057 -0.00014 -0.00013 -0.00027 2.31336 R31 2.30344 -0.00024 -0.00003 0.00005 0.00001 2.30346 R32 2.78174 -0.00054 -0.00046 0.00005 -0.00041 2.78133 R33 2.63900 0.00137 0.00050 0.00037 0.00088 2.63987 R34 2.61423 -0.00005 -0.00000 0.00023 0.00023 2.61446 R35 2.60494 0.00054 0.00001 0.00071 0.00072 2.60566 R36 2.67108 0.00044 0.00008 0.00008 0.00016 2.67124 R37 1.91548 0.00052 0.00013 0.00031 0.00044 1.91592 R38 2.86224 -0.00040 -0.00042 0.00029 -0.00014 2.86211 R39 2.07014 -0.00015 -0.00009 -0.00005 -0.00014 2.07001 R40 2.06839 0.00003 0.00024 0.00006 0.00031 2.06870 R41 2.90794 0.00047 -0.00086 0.00331 0.00246 2.91040 R42 2.07204 -0.00005 0.00023 -0.00037 -0.00014 2.07190 R43 2.91791 0.00063 -0.00234 0.00258 0.00023 2.91814 R44 2.06735 0.00006 0.00025 -0.00042 -0.00017 2.06718 R45 2.90519 0.00025 -0.00159 0.00187 0.00029 2.90548 R46 2.07516 0.00036 -0.00010 0.00040 0.00030 2.07546 R47 2.91673 0.00018 -0.00005 -0.00071 -0.00076 2.91597 R48 2.06762 0.00012 0.00007 -0.00018 -0.00011 2.06751 R49 2.91984 0.00243 0.00132 0.00017 0.00150 2.92134 R50 2.07420 -0.00062 0.00051 -0.00047 0.00003 2.07424 R51 2.05998 0.00034 -0.00054 0.00066 0.00012 2.06010 R52 2.89903 0.00003 0.00003 -0.00010 -0.00008 2.89895 R53 2.07445 0.00010 -0.00010 -0.00001 -0.00012 2.07433 R54 2.90195 0.00014 0.00072 -0.00137 -0.00064 2.90131 R55 2.06751 0.00008 0.00002 -0.00001 0.00001 2.06752 R56 2.91883 -0.00019 -0.00023 0.00086 0.00064 2.91947 R57 2.07515 0.00000 -0.00004 0.00000 -0.00004 2.07511 R58 2.74720 0.00095 0.00018 0.00061 0.00079 2.74799 R59 2.55028 -0.00004 -0.00008 0.00002 -0.00006 2.55022 R60 2.04796 0.00050 0.00016 0.00036 0.00051 2.04847 R61 2.04296 0.00037 0.00012 0.00032 0.00044 2.04340 A1 1.69813 0.00151 0.00310 -0.00700 -0.00390 1.69423 A2 1.82700 -0.00328 -0.00165 0.00027 -0.00138 1.82562 A3 1.96429 0.00085 -0.00051 -0.00115 -0.00167 1.96262 A4 1.84242 0.00115 -0.00460 0.01498 0.01037 1.85280 A5 2.01731 0.00036 0.00102 -0.00406 -0.00307 2.01425 A6 2.06973 -0.00052 0.00246 -0.00308 -0.00063 2.06910 A7 1.81206 -0.00065 -0.00633 0.01494 0.00862 1.82068 A8 1.84311 -0.00078 0.00561 -0.00954 -0.00394 1.83917 A9 1.95957 -0.00137 -0.00218 -0.00028 -0.00243 1.95714 A10 1.84563 0.00161 0.00229 -0.00371 -0.00144 1.84419 A11 1.96708 0.00047 -0.00038 -0.00164 -0.00199 1.96509 A12 2.01937 0.00066 0.00072 0.00113 0.00186 2.02122 A13 2.24396 -0.00820 -0.00873 0.00740 -0.00133 2.24264 A14 2.07409 -0.00020 -0.00129 0.00108 -0.00021 2.07389 A15 2.22590 0.00105 0.00180 -0.00882 -0.00702 2.21887 A16 1.95814 0.00013 0.00240 0.00178 0.00417 1.96231 A17 1.96191 -0.00023 0.00605 -0.00961 -0.00356 1.95835 A18 1.87840 -0.00014 0.00247 -0.00375 -0.00128 1.87712 A19 1.83415 0.00072 -0.00117 -0.00066 -0.00183 1.83232 A20 1.89074 0.00022 0.00014 0.00132 0.00146 1.89219 A21 1.90509 0.00005 -0.00023 0.00106 0.00083 1.90592 A22 1.90373 -0.00000 0.00172 -0.00256 -0.00084 1.90289 A23 1.89036 -0.00022 0.00055 -0.00085 -0.00030 1.89006 A24 1.94675 -0.00015 0.00042 -0.00172 -0.00126 1.94550 A25 2.04277 0.00019 -0.00240 0.00657 0.00417 2.04693 A26 2.08467 -0.00086 0.00002 -0.00066 -0.00065 2.08402 A27 2.08655 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-1.20421 D140 2.80573 -0.00005 0.00009 0.00362 0.00370 2.80944 D141 0.78460 -0.00013 -0.00026 0.00303 0.00278 0.78738 D142 0.82423 -0.00002 -0.00153 0.00597 0.00444 0.82867 D143 -1.44522 0.00020 -0.00037 0.00472 0.00435 -1.44087 D144 2.81684 0.00012 -0.00071 0.00413 0.00342 2.82026 D145 2.93518 -0.00026 -0.00145 0.00484 0.00339 2.93857 D146 0.66574 -0.00004 -0.00029 0.00359 0.00330 0.66903 D147 -1.35539 -0.00012 -0.00063 0.00300 0.00237 -1.35302 D148 0.27652 -0.00024 -0.00105 -0.00029 -0.00134 0.27518 D149 -2.94729 -0.00020 -0.00010 -0.00458 -0.00468 -2.95197 D150 2.55309 -0.00021 -0.00165 -0.00000 -0.00166 2.55143 D151 -0.67072 -0.00018 -0.00071 -0.00429 -0.00500 -0.67571 D152 -1.67919 -0.00010 -0.00152 0.00109 -0.00043 -1.67962 D153 1.38018 -0.00007 -0.00058 -0.00319 -0.00377 1.37642 D154 3.12253 0.00019 0.00149 -0.00363 -0.00214 3.12039 D155 -0.02202 0.00009 0.00098 -0.00398 -0.00300 -0.02502 D156 -0.02020 0.00014 0.00048 -0.00222 -0.00174 -0.02194 D157 3.11844 0.00003 -0.00003 -0.00257 -0.00260 3.11584 D158 -0.01363 -0.00006 -0.00024 0.00061 0.00037 -0.01326 D159 3.13101 0.00005 0.00029 0.00096 0.00125 3.13226 D160 3.13394 -0.00009 0.00017 -0.00030 -0.00013 3.13381 D161 -0.00460 0.00002 0.00070 0.00006 0.00076 -0.00385 Item Value Threshold Converged? Maximum Force 0.008196 0.002500 NO RMS Force 0.000802 0.001667 YES Maximum Displacement 0.936484 0.010000 NO RMS Displacement 0.210598 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.255063 -0.730535 -1.295330 2 15 0 -2.208348 -2.422079 0.155505 3 8 0 -1.249226 -1.128507 -0.012602 4 8 0 0.960920 -0.142295 -0.427875 5 8 0 -3.675096 -1.886280 -0.248322 6 8 0 0.241769 -2.123941 -1.862858 7 8 0 -2.268510 -2.699354 1.707183 8 8 0 -4.063586 -0.815029 2.367621 9 8 0 4.565282 3.526982 1.354698 10 8 0 2.978351 3.769534 -0.718850 11 8 0 -4.311862 2.294527 0.398111 12 8 0 -6.516445 0.304762 2.402375 13 8 0 -6.081854 0.697794 -2.414364 14 8 0 3.510346 0.589185 0.749533 15 8 0 -5.579924 -0.783194 -0.247770 16 8 0 -0.889341 0.223699 -2.224800 17 8 0 -1.765194 -3.559938 -0.687280 18 8 0 -7.056628 2.341238 -1.242600 19 8 0 5.521465 0.431340 -1.533829 20 8 0 8.671039 -2.559666 -0.117009 21 7 0 5.840493 0.222706 0.740131 22 7 0 7.079093 -1.053604 -0.770723 23 6 0 1.949504 0.683960 -1.083915 24 6 0 -4.182719 -0.566150 -0.085599 25 6 0 4.761084 1.171357 1.058235 26 6 0 2.699732 1.472926 -0.031021 27 6 0 -3.851727 0.074086 1.275468 28 6 0 4.824541 2.548171 0.361851 29 6 0 3.652648 2.511230 -0.645690 30 6 0 -4.659297 1.380524 1.424145 31 6 0 -6.158442 1.099584 1.259903 32 6 0 -6.446487 0.337817 -0.041600 33 6 0 -6.536280 1.255432 -1.281231 34 6 0 6.098554 -0.100381 -0.594230 35 6 0 7.820306 -1.750525 0.210633 36 6 0 6.487850 -0.443538 1.765387 37 6 0 7.437982 -1.380492 1.563970 38 1 0 -0.356063 -2.881624 -1.593446 39 1 0 -2.940302 -2.127790 2.165086 40 1 0 -5.030892 -0.884392 2.508883 41 1 0 3.887694 4.112245 0.961857 42 1 0 3.366782 4.283465 -1.443333 43 1 0 -3.401574 2.599792 0.537520 44 1 0 -7.470871 0.131676 2.380764 45 1 0 -5.758436 -0.200116 -2.205956 46 1 0 7.294377 -1.275447 -1.736306 47 1 0 1.448826 1.373227 -1.772488 48 1 0 2.649068 0.044674 -1.631918 49 1 0 -3.790927 0.066032 -0.891172 50 1 0 4.841523 1.345903 2.135124 51 1 0 1.982779 1.988652 0.621851 52 1 0 -2.784375 0.314158 1.286989 53 1 0 5.794530 2.723742 -0.120961 54 1 0 4.005396 2.190784 -1.626164 55 1 0 -4.490399 1.789510 2.428696 56 1 0 -6.711043 2.043621 1.238722 57 1 0 -7.441307 -0.118625 0.046831 58 1 0 6.175060 -0.150253 2.760983 59 1 0 7.928676 -1.874590 2.391221 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1841633 0.0361359 0.0338735 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 4968.9747812809 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.21795140 A.U. after 13 cycles Convg = 0.3366D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013187633 RMS 0.001139277 Step number 36 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 4.32D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00112 0.00223 0.00326 0.00375 0.00526 Eigenvalues --- 0.00716 0.00981 0.01011 0.01053 0.01170 Eigenvalues --- 0.01293 0.01346 0.01380 0.01401 0.01527 Eigenvalues --- 0.02034 0.02408 0.02579 0.02607 0.02625 Eigenvalues --- 0.02668 0.02742 0.02799 0.02809 0.02999 Eigenvalues --- 0.03256 0.03351 0.03454 0.03520 0.03733 Eigenvalues --- 0.04141 0.04250 0.04409 0.04792 0.04878 Eigenvalues --- 0.05000 0.05035 0.05170 0.05325 0.05379 Eigenvalues --- 0.05474 0.05490 0.05559 0.05642 0.05734 Eigenvalues --- 0.05841 0.05880 0.05945 0.06292 0.06379 Eigenvalues --- 0.06615 0.06724 0.07045 0.07117 0.07492 Eigenvalues --- 0.07587 0.07853 0.08200 0.08594 0.08915 Eigenvalues --- 0.10583 0.10984 0.11445 0.11618 0.12707 Eigenvalues --- 0.13244 0.13924 0.14509 0.15116 0.15300 Eigenvalues --- 0.15548 0.15809 0.15893 0.15974 0.16000 Eigenvalues --- 0.16003 0.16021 0.16058 0.16142 0.16310 Eigenvalues --- 0.16392 0.16607 0.16625 0.16735 0.17427 Eigenvalues --- 0.17676 0.18504 0.18733 0.18880 0.19780 Eigenvalues --- 0.20588 0.20995 0.21583 0.22003 0.22408 Eigenvalues --- 0.22434 0.22719 0.23242 0.23798 0.24508 Eigenvalues --- 0.24627 0.24872 0.25047 0.25290 0.25419 Eigenvalues --- 0.25619 0.25839 0.26186 0.26702 0.26984 Eigenvalues --- 0.27653 0.27788 0.28087 0.29212 0.30519 Eigenvalues --- 0.33637 0.33821 0.33953 0.34066 0.34288 Eigenvalues --- 0.34345 0.34422 0.34433 0.34449 0.34580 Eigenvalues --- 0.34833 0.36542 0.37398 0.37546 0.38116 Eigenvalues --- 0.38689 0.39078 0.41210 0.41340 0.41640 Eigenvalues --- 0.41793 0.42449 0.45503 0.48432 0.48525 Eigenvalues --- 0.49749 0.50794 0.51132 0.51266 0.51413 Eigenvalues --- 0.51480 0.51767 0.51917 0.54332 0.55309 Eigenvalues --- 0.57067 0.58022 0.61038 0.62562 0.62945 Eigenvalues --- 0.68561 0.73616 0.76404 0.78961 0.83149 Eigenvalues --- 0.91222 0.92869 0.93472 0.94238 0.94794 Eigenvalues --- 0.96280 0.97001 1.00426 1.01312 1.08242 Eigenvalues --- 1.134961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 1.88802 -1.52216 0.63415 Cosine: 0.914 > 0.840 Length: 1.061 GDIIS step was calculated using 3 of the last 36 vectors. Iteration 1 RMS(Cart)= 0.23101804 RMS(Int)= 0.00752739 Iteration 2 RMS(Cart)= 0.06349593 RMS(Int)= 0.00034873 Iteration 3 RMS(Cart)= 0.00100298 RMS(Int)= 0.00005298 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00005298 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.15767 -0.00844 -0.00233 -0.00341 -0.00574 3.15193 R2 3.03365 -0.00230 -0.00072 -0.00332 -0.00404 3.02961 R3 2.99419 0.00325 -0.00026 -0.00160 -0.00186 2.99233 R4 2.78809 0.00102 0.00031 0.00323 0.00354 2.79163 R5 3.05967 0.00047 -0.00175 -0.00016 -0.00191 3.05776 R6 3.04798 -0.00037 0.00000 -0.00000 -0.00000 3.04797 R7 2.98086 0.00179 0.00057 0.00006 0.00063 2.98149 R8 2.80380 -0.00187 -0.00019 0.00049 0.00030 2.80411 R9 2.73220 0.00060 -0.00005 0.00145 0.00141 2.73360 R10 2.69039 -0.00113 -0.00062 -0.00333 -0.00395 2.68644 R11 1.89357 -0.00387 -0.00072 -0.00181 -0.00252 1.89105 R12 1.87803 0.00200 0.00133 0.00951 0.01084 1.88888 R13 2.69126 0.00066 0.00061 0.00503 0.00564 2.69690 R14 1.85198 -0.00027 -0.00068 -0.00025 -0.00093 1.85105 R15 2.67984 -0.00054 0.00004 -0.00174 -0.00170 2.67814 R16 1.84767 -0.00022 -0.00107 0.00192 0.00085 1.84851 R17 2.70129 -0.00012 -0.00075 0.00259 0.00185 2.70314 R18 1.83204 0.00011 -0.00013 -0.00045 -0.00058 1.83146 R19 2.67839 -0.00013 0.00001 -0.00046 -0.00045 2.67794 R20 1.83337 -0.00009 -0.00005 -0.00031 -0.00036 1.83301 R21 2.71566 -0.00114 -0.00167 -0.00464 -0.00631 2.70934 R22 1.83348 -0.00004 -0.00008 -0.00017 -0.00025 1.83323 R23 2.53636 0.00103 0.00036 0.00139 0.00176 2.53811 R24 1.84602 0.00086 0.00068 0.00312 0.00380 1.84981 R25 2.67152 0.00032 0.00027 0.00509 0.00535 2.67687 R26 2.70393 -0.00038 -0.00013 -0.00416 -0.00436 2.69957 R27 2.68952 0.00032 -0.00022 0.00221 0.00198 2.69150 R28 2.70574 -0.00001 0.00030 0.00076 0.00106 2.70681 R29 2.27650 -0.00012 -0.00003 -0.00050 -0.00053 2.27596 R30 2.31336 -0.00040 -0.00050 -0.00160 -0.00210 2.31126 R31 2.30346 -0.00037 -0.00010 -0.00057 -0.00067 2.30279 R32 2.78133 -0.00025 -0.00053 -0.00363 -0.00417 2.77717 R33 2.63987 0.00123 0.00144 0.00554 0.00699 2.64686 R34 2.61446 -0.00002 0.00018 0.00036 0.00054 2.61499 R35 2.60566 0.00019 0.00057 0.00177 0.00235 2.60800 R36 2.67124 0.00038 0.00003 0.00139 0.00142 2.67267 R37 1.91592 0.00033 0.00041 0.00169 0.00209 1.91801 R38 2.86211 -0.00027 -0.00096 -0.00125 -0.00222 2.85989 R39 2.07001 -0.00013 -0.00007 -0.00086 -0.00093 2.06907 R40 2.06870 -0.00012 0.00020 0.00011 0.00031 2.06900 R41 2.91040 -0.00002 0.00015 0.00467 0.00479 2.91519 R42 2.07190 0.00008 0.00005 0.00016 0.00021 2.07211 R43 2.91814 0.00075 0.00106 0.00220 0.00333 2.92147 R44 2.06718 0.00006 0.00027 -0.00011 0.00016 2.06734 R45 2.90548 0.00010 -0.00004 0.00051 0.00041 2.90589 R46 2.07546 0.00030 0.00033 0.00154 0.00188 2.07734 R47 2.91597 0.00040 -0.00019 -0.00008 -0.00027 2.91570 R48 2.06751 -0.00008 0.00045 -0.00125 -0.00079 2.06671 R49 2.92134 0.00195 0.00357 0.00401 0.00765 2.92900 R50 2.07424 -0.00079 -0.00063 -0.00171 -0.00234 2.07190 R51 2.06010 -0.00002 0.00038 0.00017 0.00055 2.06065 R52 2.89895 -0.00008 -0.00053 -0.00103 -0.00155 2.89740 R53 2.07433 0.00017 0.00022 0.00039 0.00061 2.07494 R54 2.90131 0.00023 0.00086 -0.00041 0.00047 2.90178 R55 2.06752 0.00012 0.00017 0.00075 0.00092 2.06844 R56 2.91947 -0.00030 -0.00026 0.00057 0.00030 2.91977 R57 2.07511 0.00001 -0.00007 -0.00012 -0.00018 2.07493 R58 2.74799 0.00064 0.00082 0.00325 0.00406 2.75205 R59 2.55022 -0.00011 -0.00021 -0.00059 -0.00080 2.54942 R60 2.04847 0.00033 0.00045 0.00207 0.00252 2.05099 R61 2.04340 0.00021 0.00036 0.00155 0.00191 2.04531 A1 1.69423 0.00185 0.00411 0.00134 0.00552 1.69975 A2 1.82562 -0.00501 -0.00293 -0.00910 -0.01215 1.81347 A3 1.96262 0.00166 -0.00144 0.00219 0.00068 1.96329 A4 1.85280 0.00215 0.00106 0.01517 0.01626 1.86905 A5 2.01425 0.00051 0.00095 0.00170 0.00270 2.01695 A6 2.06910 -0.00109 -0.00115 -0.00986 -0.01110 2.05800 A7 1.82068 -0.00067 -0.00297 -0.00761 -0.01058 1.81010 A8 1.83917 -0.00089 -0.00167 -0.00617 -0.00781 1.83136 A9 1.95714 -0.00251 -0.00184 -0.00718 -0.00899 1.94815 A10 1.84419 0.00138 0.00204 0.00683 0.00879 1.85297 A11 1.96509 0.00104 -0.00099 0.00182 0.00070 1.96578 A12 2.02122 0.00150 0.00471 0.01073 0.01539 2.03661 A13 2.24264 -0.01319 -0.00326 -0.04498 -0.04824 2.19440 A14 2.07389 0.00047 -0.00008 0.00220 0.00212 2.07600 A15 2.21887 0.00029 -0.00470 -0.00337 -0.00807 2.21080 A16 1.96231 0.00010 0.00400 0.00884 0.01284 1.97515 A17 1.95835 -0.00088 0.00094 -0.01515 -0.01422 1.94413 A18 1.87712 0.00023 0.00210 0.00136 0.00346 1.88058 A19 1.83232 0.00137 0.00349 0.00446 0.00795 1.84028 A20 1.89219 -0.00018 0.00055 -0.00003 0.00052 1.89271 A21 1.90592 0.00012 0.00036 0.00284 0.00320 1.90912 A22 1.90289 0.00003 -0.00006 0.00007 0.00001 1.90290 A23 1.89006 -0.00012 -0.00051 -0.00213 -0.00264 1.88742 A24 1.94550 0.00009 -0.00111 -0.00674 -0.00834 1.93715 A25 2.04693 -0.00005 0.00042 0.00522 0.00559 2.05252 A26 2.08402 -0.00030 0.00008 -0.00376 -0.00371 2.08031 A27 2.08677 0.00025 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-0.00032 -0.00321 0.00894 0.00573 -1.19848 D140 2.80944 -0.00020 -0.00178 0.00732 0.00554 2.81498 D141 0.78738 -0.00022 -0.00287 0.00656 0.00370 0.79108 D142 0.82867 0.00006 -0.00156 0.01455 0.01299 0.84166 D143 -1.44087 0.00018 -0.00013 0.01293 0.01280 -1.42807 D144 2.82026 0.00016 -0.00121 0.01217 0.01096 2.83122 D145 2.93857 -0.00020 -0.00465 0.00709 0.00243 2.94100 D146 0.66903 -0.00008 -0.00322 0.00547 0.00224 0.67128 D147 -1.35302 -0.00010 -0.00431 0.00471 0.00040 -1.35262 D148 0.27518 -0.00033 -0.00532 -0.01991 -0.02524 0.24994 D149 -2.95197 -0.00022 -0.00618 -0.02431 -0.03048 -2.98245 D150 2.55143 -0.00023 -0.00567 -0.02094 -0.02661 2.52482 D151 -0.67571 -0.00012 -0.00652 -0.02533 -0.03185 -0.70756 D152 -1.67962 -0.00022 -0.00460 -0.01946 -0.02407 -1.70369 D153 1.37642 -0.00011 -0.00546 -0.02385 -0.02931 1.34711 D154 3.12039 0.00023 0.00198 0.00637 0.00836 3.12875 D155 -0.02502 0.00014 0.00076 0.00232 0.00308 -0.02194 D156 -0.02194 0.00016 0.00118 0.00862 0.00980 -0.01214 D157 3.11584 0.00007 -0.00004 0.00456 0.00452 3.12036 D158 -0.01326 -0.00007 -0.00048 -0.00411 -0.00461 -0.01787 D159 3.13226 0.00002 0.00078 0.00007 0.00085 3.13312 D160 3.13381 -0.00007 -0.00058 -0.00111 -0.00170 3.13211 D161 -0.00385 0.00002 0.00068 0.00308 0.00376 -0.00009 Item Value Threshold Converged? Maximum Force 0.013188 0.002500 NO RMS Force 0.001139 0.001667 YES Maximum Displacement 1.074080 0.010000 NO RMS Displacement 0.281827 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.380520 -0.818744 -0.995902 2 15 0 -2.300909 -2.551307 0.368889 3 8 0 -1.272357 -1.302855 0.327825 4 8 0 0.910426 -0.303019 -0.197314 5 8 0 -3.675294 -1.933420 -0.206254 6 8 0 0.021296 -2.178051 -1.701750 7 8 0 -2.549457 -2.822887 1.903074 8 8 0 -4.274973 -0.803758 2.334531 9 8 0 4.499185 3.364558 1.647407 10 8 0 2.720072 3.689187 -0.282003 11 8 0 -4.099121 2.296062 0.338162 12 8 0 -6.662126 0.472604 2.043657 13 8 0 -5.542494 0.840235 -2.662938 14 8 0 3.557377 0.412359 0.799308 15 8 0 -5.473937 -0.682466 -0.471078 16 8 0 -1.078711 0.200857 -1.805387 17 8 0 -1.806522 -3.693808 -0.438664 18 8 0 -6.596041 2.531999 -1.633106 19 8 0 5.423673 0.652259 -1.594702 20 8 0 8.786976 -2.311298 -0.698271 21 7 0 5.897104 0.220423 0.622467 22 7 0 7.091898 -0.826055 -1.089696 23 6 0 1.811634 0.623451 -0.846939 24 6 0 -4.096320 -0.578033 -0.124902 25 6 0 4.784386 1.052747 1.100861 26 6 0 2.633048 1.328715 0.210523 27 6 0 -3.888834 0.058506 1.264897 28 6 0 4.718843 2.495614 0.549604 29 6 0 3.473505 2.476662 -0.372970 30 6 0 -4.623741 1.414220 1.315562 31 6 0 -6.105813 1.236364 0.965350 32 6 0 -6.274644 0.501082 -0.372107 33 6 0 -6.129548 1.421998 -1.604228 34 6 0 6.080860 0.052014 -0.755836 35 6 0 7.928067 -1.581480 -0.235040 36 6 0 6.646216 -0.508352 1.529442 37 6 0 7.625007 -1.365639 1.172953 38 1 0 -0.507029 -2.962562 -1.374928 39 1 0 -3.219357 -2.185306 2.282321 40 1 0 -5.253780 -0.836554 2.353161 41 1 0 3.754250 3.939231 1.379676 42 1 0 3.019236 4.289307 -0.981743 43 1 0 -3.184079 2.522515 0.566850 44 1 0 -7.615031 0.365487 1.896708 45 1 0 -5.316781 -0.080383 -2.418559 46 1 0 7.242660 -0.948122 -2.085954 47 1 0 1.229728 1.362396 -1.407446 48 1 0 2.473955 0.072936 -1.522958 49 1 0 -3.546346 0.006659 -0.871901 50 1 0 4.917202 1.120661 2.184632 51 1 0 1.966190 1.739564 0.981834 52 1 0 -2.818086 0.235812 1.399611 53 1 0 5.637927 2.770005 0.018482 54 1 0 3.766919 2.268351 -1.402338 55 1 0 -4.550884 1.819444 2.333458 56 1 0 -6.579814 2.219588 0.883615 57 1 0 -7.303108 0.119813 -0.422186 58 1 0 6.389074 -0.330974 2.568852 59 1 0 8.195809 -1.913360 1.911622 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1854996 0.0368114 0.0343230 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 4996.5179619450 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.21900526 A.U. after 13 cycles Convg = 0.7954D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006135326 RMS 0.000781182 Step number 37 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 5.68D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00121 0.00229 0.00361 0.00391 0.00493 Eigenvalues --- 0.00717 0.00980 0.01020 0.01042 0.01168 Eigenvalues --- 0.01276 0.01310 0.01355 0.01387 0.01490 Eigenvalues --- 0.02038 0.02398 0.02578 0.02605 0.02632 Eigenvalues --- 0.02668 0.02744 0.02795 0.02823 0.03026 Eigenvalues --- 0.03272 0.03344 0.03460 0.03554 0.03734 Eigenvalues --- 0.04137 0.04307 0.04389 0.04669 0.04826 Eigenvalues --- 0.04904 0.05006 0.05197 0.05334 0.05397 Eigenvalues --- 0.05435 0.05484 0.05561 0.05626 0.05734 Eigenvalues --- 0.05851 0.05915 0.05981 0.06258 0.06356 Eigenvalues --- 0.06565 0.06730 0.07032 0.07197 0.07434 Eigenvalues --- 0.07600 0.07779 0.08202 0.08622 0.08962 Eigenvalues --- 0.10492 0.10992 0.11555 0.11633 0.12617 Eigenvalues --- 0.13250 0.13922 0.14485 0.15100 0.15169 Eigenvalues --- 0.15640 0.15705 0.15917 0.15982 0.16000 Eigenvalues --- 0.16014 0.16033 0.16058 0.16152 0.16355 Eigenvalues --- 0.16482 0.16493 0.16619 0.16731 0.17387 Eigenvalues --- 0.17928 0.18467 0.18734 0.19439 0.19907 Eigenvalues --- 0.20666 0.21020 0.21628 0.21998 0.22348 Eigenvalues --- 0.22446 0.22607 0.23245 0.23789 0.24329 Eigenvalues --- 0.24618 0.24824 0.25027 0.25333 0.25412 Eigenvalues --- 0.25733 0.26134 0.26663 0.26953 0.27245 Eigenvalues --- 0.27763 0.27982 0.28486 0.29991 0.30540 Eigenvalues --- 0.33638 0.33857 0.33942 0.34053 0.34283 Eigenvalues --- 0.34351 0.34418 0.34430 0.34448 0.34550 Eigenvalues --- 0.34840 0.36674 0.37407 0.37545 0.38110 Eigenvalues --- 0.38749 0.39004 0.40730 0.41267 0.41695 Eigenvalues --- 0.41859 0.42327 0.44449 0.45808 0.48501 Eigenvalues --- 0.48832 0.49878 0.51135 0.51258 0.51321 Eigenvalues --- 0.51466 0.51729 0.51918 0.53675 0.55075 Eigenvalues --- 0.56169 0.57561 0.61036 0.62174 0.63021 Eigenvalues --- 0.67735 0.73574 0.75617 0.79122 0.82980 Eigenvalues --- 0.89817 0.92683 0.93452 0.94245 0.94810 Eigenvalues --- 0.96323 0.97236 0.99289 1.00614 1.03747 Eigenvalues --- 1.119911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.72645 0.26189 -0.59302 0.60468 Cosine: 0.833 > 0.710 Length: 0.987 GDIIS step was calculated using 4 of the last 37 vectors. Iteration 1 RMS(Cart)= 0.13557319 RMS(Int)= 0.00189385 Iteration 2 RMS(Cart)= 0.00471519 RMS(Int)= 0.00002430 Iteration 3 RMS(Cart)= 0.00000365 RMS(Int)= 0.00002420 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002420 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.15193 -0.00440 -0.00627 -0.00114 -0.00741 3.14452 R2 3.02961 -0.00193 -0.00062 -0.00223 -0.00285 3.02676 R3 2.99233 0.00242 0.00522 -0.00087 0.00436 2.99669 R4 2.79163 0.00118 -0.00151 0.00262 0.00110 2.79274 R5 3.05776 0.00614 0.00470 -0.00019 0.00451 3.06227 R6 3.04797 0.00050 -0.00069 -0.00050 -0.00119 3.04678 R7 2.98149 0.00002 0.00184 0.00242 0.00426 2.98575 R8 2.80411 -0.00177 -0.00247 0.00004 -0.00242 2.80168 R9 2.73360 0.00078 0.00002 0.00104 0.00106 2.73467 R10 2.68644 0.00170 -0.00044 0.00248 0.00204 2.68848 R11 1.89105 -0.00173 -0.00456 0.00026 -0.00431 1.88674 R12 1.88888 -0.00125 -0.00364 0.00038 -0.00326 1.88562 R13 2.69690 -0.00072 -0.00197 -0.00026 -0.00224 2.69466 R14 1.85105 -0.00030 -0.00026 -0.00002 -0.00028 1.85077 R15 2.67814 -0.00092 -0.00039 -0.00217 -0.00257 2.67557 R16 1.84851 -0.00096 -0.00248 -0.00062 -0.00310 1.84541 R17 2.70314 -0.00138 -0.00267 -0.00049 -0.00316 2.69998 R18 1.83146 0.00034 0.00013 -0.00012 0.00000 1.83146 R19 2.67794 0.00009 0.00030 -0.00025 0.00005 2.67798 R20 1.83301 0.00009 0.00016 0.00008 0.00024 1.83326 R21 2.70934 0.00027 0.00040 -0.00010 0.00030 2.70965 R22 1.83323 -0.00000 0.00000 -0.00011 -0.00011 1.83311 R23 2.53811 -0.00010 0.00022 -0.00048 -0.00027 2.53785 R24 1.84981 -0.00104 -0.00095 0.00016 -0.00079 1.84902 R25 2.67687 -0.00010 -0.00220 0.00299 0.00079 2.67766 R26 2.69957 0.00001 0.00218 -0.00306 -0.00087 2.69870 R27 2.69150 -0.00084 -0.00073 -0.00128 -0.00201 2.68949 R28 2.70681 -0.00053 -0.00065 -0.00007 -0.00072 2.70608 R29 2.27596 0.00050 0.00013 0.00043 0.00056 2.27652 R30 2.31126 -0.00003 0.00033 -0.00068 -0.00035 2.31091 R31 2.30279 -0.00032 0.00007 -0.00032 -0.00024 2.30254 R32 2.77717 0.00005 0.00098 -0.00418 -0.00320 2.77397 R33 2.64686 -0.00059 -0.00129 0.00107 -0.00021 2.64665 R34 2.61499 -0.00024 -0.00017 0.00023 0.00005 2.61504 R35 2.60800 -0.00089 -0.00072 -0.00014 -0.00085 2.60715 R36 2.67267 -0.00012 -0.00050 0.00041 -0.00009 2.67258 R37 1.91801 -0.00057 -0.00056 -0.00009 -0.00065 1.91736 R38 2.85989 0.00014 -0.00020 -0.00026 -0.00046 2.85943 R39 2.06907 0.00003 0.00030 -0.00000 0.00030 2.06937 R40 2.06900 -0.00027 -0.00015 -0.00025 -0.00040 2.06860 R41 2.91519 -0.00107 -0.00328 -0.00085 -0.00409 2.91110 R42 2.07211 -0.00019 0.00011 -0.00021 -0.00010 2.07201 R43 2.92147 0.00073 -0.00010 0.00026 0.00015 2.92163 R44 2.06734 0.00015 0.00036 0.00044 0.00080 2.06814 R45 2.90589 -0.00027 -0.00040 -0.00022 -0.00061 2.90527 R46 2.07734 0.00004 -0.00046 0.00064 0.00019 2.07753 R47 2.91570 -0.00039 0.00054 -0.00135 -0.00079 2.91491 R48 2.06671 -0.00034 0.00074 -0.00089 -0.00015 2.06656 R49 2.92900 -0.00081 0.00002 -0.00268 -0.00267 2.92633 R50 2.07190 -0.00031 0.00001 -0.00084 -0.00083 2.07107 R51 2.06065 -0.00010 0.00011 0.00017 0.00028 2.06093 R52 2.89740 -0.00012 -0.00001 -0.00095 -0.00096 2.89643 R53 2.07494 0.00012 0.00014 0.00043 0.00057 2.07551 R54 2.90178 0.00002 0.00124 -0.00087 0.00033 2.90211 R55 2.06844 0.00004 -0.00009 0.00026 0.00017 2.06861 R56 2.91977 -0.00031 -0.00088 0.00042 -0.00046 2.91931 R57 2.07493 0.00007 0.00002 0.00010 0.00012 2.07505 R58 2.75205 -0.00079 -0.00101 0.00021 -0.00080 2.75125 R59 2.54942 -0.00003 0.00007 -0.00023 -0.00016 2.54925 R60 2.05099 -0.00058 -0.00070 -0.00006 -0.00076 2.05023 R61 2.04531 -0.00051 -0.00056 -0.00011 -0.00067 2.04464 A1 1.69975 0.00013 0.00576 0.00107 0.00682 1.70657 A2 1.81347 0.00127 0.00171 0.00416 0.00583 1.81930 A3 1.96329 0.00006 -0.00012 -0.00182 -0.00190 1.96139 A4 1.86905 -0.00003 -0.01234 0.00825 -0.00409 1.86497 A5 2.01695 0.00002 0.00280 -0.00253 0.00030 2.01725 A6 2.05800 -0.00110 0.00247 -0.00695 -0.00445 2.05355 A7 1.81010 0.00431 -0.00734 0.01608 0.00874 1.81884 A8 1.83136 -0.00174 0.00393 -0.01255 -0.00862 1.82274 A9 1.94815 -0.00051 0.00279 -0.00218 0.00061 1.94876 A10 1.85297 -0.00084 0.00078 0.00102 0.00179 1.85476 A11 1.96578 -0.00015 0.00058 -0.00394 -0.00340 1.96238 A12 2.03661 -0.00059 -0.00131 0.00282 0.00152 2.03814 A13 2.19440 -0.00110 0.01123 -0.01069 0.00054 2.19494 A14 2.07600 0.00120 -0.00048 0.00471 0.00424 2.08024 A15 2.21080 0.00487 0.00376 0.00954 0.01330 2.22410 A16 1.97515 0.00010 -0.00328 0.00859 0.00530 1.98045 A17 1.94413 -0.00058 0.00784 -0.00928 -0.00144 1.94270 A18 1.88058 -0.00140 0.00215 -0.00537 -0.00321 1.87737 A19 1.84028 0.00009 0.00272 -0.00263 0.00009 1.84037 A20 1.89271 -0.00039 -0.00087 -0.00174 -0.00260 1.89010 A21 1.90912 0.00019 -0.00124 0.00245 0.00121 1.91032 A22 1.90290 -0.00006 0.00067 0.00173 0.00240 1.90530 A23 1.88742 0.00021 0.00050 -0.00025 0.00025 1.88767 A24 1.93715 0.00045 0.00230 -0.00359 -0.00140 1.93576 A25 2.05252 0.00032 -0.00471 0.00924 0.00463 2.05715 A26 2.08031 0.00051 0.00164 -0.00371 -0.00206 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0.90923 -0.00021 0.01408 -0.02769 -0.01357 0.89565 D50 -1.22638 -0.00036 0.01587 -0.03984 -0.02396 -1.25034 D51 -0.85261 0.00040 -0.00181 0.02107 0.01923 -0.83338 D52 1.42474 0.00034 -0.00300 0.02329 0.02028 1.44502 D53 -2.88890 0.00038 -0.00274 0.02093 0.01817 -2.87073 D54 1.18321 -0.00033 0.00439 -0.01698 -0.01261 1.17060 D55 -0.95765 -0.00018 0.00246 -0.01216 -0.00968 -0.96733 D56 -3.03453 -0.00016 0.00428 -0.01271 -0.00843 -3.04296 D57 -1.82572 -0.00028 -0.00015 -0.00666 -0.00683 -1.83255 D58 2.31661 -0.00014 -0.00209 -0.00184 -0.00390 2.31271 D59 0.23973 -0.00012 -0.00026 -0.00239 -0.00265 0.23708 D60 0.10645 -0.00035 -0.00559 -0.00018 -0.00575 0.10070 D61 -3.06210 0.00026 -0.00278 0.01014 0.00736 -3.05474 D62 3.11395 -0.00040 -0.00103 -0.01054 -0.01157 3.10238 D63 -0.05460 0.00021 0.00177 -0.00022 0.00155 -0.05306 D64 3.06134 -0.00009 0.00331 -0.00888 -0.00556 3.05578 D65 -0.08807 -0.00009 0.00374 -0.01045 -0.00670 -0.09477 D66 0.05447 -0.00009 -0.00143 0.00194 0.00051 0.05497 D67 -3.09494 -0.00009 -0.00100 0.00037 -0.00063 -3.09557 D68 3.13999 0.00041 0.00133 0.00973 0.01106 -3.13213 D69 0.02524 -0.00020 -0.00148 -0.00050 -0.00198 0.02326 D70 -0.01435 0.00040 0.00418 0.00507 0.00925 -0.00510 D71 -3.12910 -0.00022 0.00137 -0.00516 -0.00379 -3.13289 D72 -3.13337 -0.00006 -0.00075 -0.00176 -0.00251 -3.13588 D73 0.00757 0.00007 0.00064 -0.00037 0.00027 0.00785 D74 0.02109 -0.00005 -0.00363 0.00295 -0.00068 0.02041 D75 -3.12115 0.00008 -0.00224 0.00433 0.00210 -3.11905 D76 1.22381 -0.00033 0.01830 -0.03542 -0.01711 1.20670 D77 -2.99696 -0.00036 0.01806 -0.03748 -0.01943 -3.01638 D78 -0.88912 -0.00017 0.02045 -0.03771 -0.01726 -0.90637 D79 -2.97574 -0.00001 0.01728 -0.03108 -0.01379 -2.98953 D80 -0.91332 -0.00004 0.01704 -0.03314 -0.01611 -0.92943 D81 1.19451 0.00015 0.01943 -0.03337 -0.01394 1.18058 D82 -0.86485 0.00007 0.01774 -0.03111 -0.01336 -0.87821 D83 1.19757 0.00005 0.01750 -0.03317 -0.01568 1.18189 D84 -2.97778 0.00024 0.01989 -0.03340 -0.01351 -2.99129 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-2.57745 0.00036 -0.00123 -0.00742 -0.00863 -2.58608 D104 -0.50219 0.00027 0.00511 -0.01391 -0.00877 -0.51096 D105 1.55995 0.00010 -0.00052 -0.01417 -0.01468 1.54527 D106 1.60717 0.00007 -0.00060 -0.00825 -0.00884 1.59833 D107 -2.60076 -0.00001 0.00574 -0.01473 -0.00898 -2.60974 D108 -0.53862 -0.00018 0.00011 -0.01499 -0.01489 -0.55351 D109 -0.51063 0.00010 -0.00186 -0.00740 -0.00925 -0.51988 D110 1.56462 0.00002 0.00448 -0.01388 -0.00939 1.55524 D111 -2.65642 -0.00015 -0.00114 -0.01414 -0.01530 -2.67172 D112 3.02000 0.00011 0.00564 0.00939 0.01502 3.03502 D113 -1.22625 0.00033 0.00881 0.00544 0.01428 -1.21197 D114 0.85391 0.00003 0.00676 0.00718 0.01394 0.86784 D115 -1.06525 0.00008 -0.00145 0.01213 0.01072 -1.05453 D116 0.97168 0.00030 0.00172 0.00819 0.00998 0.98166 D117 3.05184 -0.00000 -0.00033 0.00992 0.00964 3.06147 D118 0.98703 0.00009 -0.00065 0.01238 0.01174 0.99877 D119 3.02396 0.00031 0.00253 0.00843 0.01101 3.03496 D120 -1.17907 0.00000 0.00047 0.01017 0.01066 -1.16841 D121 0.46084 -0.00062 0.01544 -0.01547 -0.00003 0.46080 D122 -1.57359 -0.00041 0.00838 -0.01311 -0.00473 -1.57832 D123 2.63648 -0.00027 0.01440 -0.01421 0.00021 2.63669 D124 2.46519 -0.00037 0.00934 -0.01281 -0.00348 2.46170 D125 0.43076 -0.00015 0.00228 -0.01045 -0.00818 0.42258 D126 -1.64236 -0.00002 0.00830 -0.01155 -0.00324 -1.64560 D127 -1.70536 -0.00030 0.00971 -0.01281 -0.00312 -1.70848 D128 2.54340 -0.00008 0.00265 -0.01045 -0.00782 2.53558 D129 0.47028 0.00005 0.00867 -0.01155 -0.00288 0.46740 D130 -3.02698 -0.00022 0.01280 -0.01181 0.00100 -3.02598 D131 1.15755 0.00006 0.01247 -0.01275 -0.00026 1.15729 D132 -0.93303 0.00001 0.01173 -0.01052 0.00121 -0.93182 D133 1.17080 -0.00048 0.01035 -0.01004 0.00032 1.17112 D134 -0.92786 -0.00020 0.01002 -0.01097 -0.00094 -0.92880 D135 -3.01844 -0.00025 0.00928 -0.00874 0.00053 -3.01791 D136 -0.91218 -0.00006 0.01174 -0.01014 0.00161 -0.91057 D137 -3.01084 0.00022 0.01140 -0.01107 0.00035 -3.01048 D138 1.18177 0.00017 0.01066 -0.00884 0.00182 1.18360 D139 -1.19848 0.00044 -0.00789 -0.00339 -0.01127 -1.20975 D140 2.81498 -0.00009 -0.00639 -0.00833 -0.01472 2.80026 D141 0.79108 0.00026 -0.00613 -0.00354 -0.00967 0.78140 D142 0.84166 0.00007 -0.00885 -0.00253 -0.01138 0.83028 D143 -1.42807 -0.00046 -0.00735 -0.00747 -0.01483 -1.44289 D144 2.83122 -0.00011 -0.00709 -0.00268 -0.00978 2.82144 D145 2.94100 0.00026 -0.00801 -0.00317 -0.01117 2.92984 D146 0.67128 -0.00027 -0.00651 -0.00811 -0.01461 0.65666 D147 -1.35262 0.00008 -0.00625 -0.00332 -0.00957 -1.36219 D148 0.24994 -0.00014 0.00298 -0.02028 -0.01731 0.23263 D149 -2.98245 0.00010 0.00646 -0.00938 -0.00292 -2.98537 D150 2.52482 -0.00022 0.00330 -0.01521 -0.01190 2.51292 D151 -0.70756 0.00002 0.00678 -0.00430 0.00249 -0.70508 D152 -1.70369 -0.00029 0.00256 -0.01870 -0.01613 -1.71982 D153 1.34711 -0.00005 0.00605 -0.00779 -0.00174 1.34536 D154 3.12875 0.00022 0.00145 0.00348 0.00493 3.13367 D155 -0.02194 0.00019 0.00246 0.00225 0.00471 -0.01722 D156 -0.01214 0.00008 -0.00006 0.00198 0.00192 -0.01022 D157 3.12036 0.00005 0.00096 0.00075 0.00171 3.12207 D158 -0.01787 -0.00007 0.00048 -0.00285 -0.00237 -0.02024 D159 3.13312 -0.00004 -0.00057 -0.00159 -0.00215 3.13096 D160 3.13211 -0.00007 0.00002 -0.00117 -0.00115 3.13096 D161 -0.00009 -0.00004 -0.00103 0.00009 -0.00094 -0.00103 Item Value Threshold Converged? Maximum Force 0.006135 0.002500 NO RMS Force 0.000781 0.001667 YES Maximum Displacement 0.542647 0.010000 NO RMS Displacement 0.135152 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.354728 -0.646754 -1.025956 2 15 0 -2.221731 -2.451704 0.316808 3 8 0 -1.241338 -1.161837 0.284593 4 8 0 0.951130 -0.170022 -0.230420 5 8 0 -3.629746 -1.892570 -0.234857 6 8 0 0.032075 -1.984184 -1.785142 7 8 0 -2.434369 -2.746511 1.854419 8 8 0 -4.312964 -0.879076 2.314301 9 8 0 4.665775 3.344985 1.660307 10 8 0 2.908951 3.764576 -0.260097 11 8 0 -4.358501 2.281695 0.407607 12 8 0 -6.768786 0.228455 2.072825 13 8 0 -5.706629 0.823311 -2.625203 14 8 0 3.616952 0.437033 0.760491 15 8 0 -5.498314 -0.763082 -0.486385 16 8 0 -1.050472 0.403807 -1.798165 17 8 0 -1.691386 -3.562781 -0.509211 18 8 0 -6.905495 2.376850 -1.538379 19 8 0 5.511612 0.612575 -1.589861 20 8 0 8.754416 -2.472175 -0.660573 21 7 0 5.949674 0.166294 0.630985 22 7 0 7.124175 -0.921032 -1.069091 23 6 0 1.868187 0.750982 -0.866754 24 6 0 -4.134600 -0.566640 -0.129671 25 6 0 4.858722 1.032107 1.094648 26 6 0 2.725126 1.400216 0.198030 27 6 0 -3.980938 0.041626 1.277280 28 6 0 4.852762 2.480738 0.554527 29 6 0 3.609208 2.523801 -0.367274 30 6 0 -4.811385 1.338636 1.363530 31 6 0 -6.276465 1.057628 1.011640 32 6 0 -6.393801 0.345242 -0.343795 33 6 0 -6.343845 1.311151 -1.548386 34 6 0 6.144124 -0.005562 -0.745310 35 6 0 7.920788 -1.708680 -0.205859 36 6 0 6.659489 -0.591740 1.545595 37 6 0 7.610344 -1.483541 1.198628 38 1 0 -0.504742 -2.774907 -1.496304 39 1 0 -3.163402 -2.181144 2.234590 40 1 0 -5.288891 -0.957647 2.338500 41 1 0 4.009386 4.005472 1.366096 42 1 0 3.194740 4.338939 -0.986536 43 1 0 -3.448111 2.542874 0.617615 44 1 0 -7.712407 0.054955 1.929794 45 1 0 -5.389289 -0.076855 -2.409848 46 1 0 7.280477 -1.049045 -2.063394 47 1 0 1.300536 1.521886 -1.398396 48 1 0 2.503753 0.200348 -1.567561 49 1 0 -3.620931 0.070179 -0.859625 50 1 0 4.972376 1.089508 2.181629 51 1 0 2.080005 1.820529 0.982754 52 1 0 -2.925913 0.288660 1.424957 53 1 0 5.780806 2.720668 0.023203 54 1 0 3.898466 2.315062 -1.397886 55 1 0 -4.764077 1.722532 2.391479 56 1 0 -6.824731 2.003325 0.953789 57 1 0 -7.387078 -0.119905 -0.396621 58 1 0 6.397151 -0.407363 2.582065 59 1 0 8.152241 -2.052206 1.942701 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1894103 0.0358286 0.0335801 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 4977.7219827638 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.21947905 A.U. after 13 cycles Convg = 0.2196D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005465861 RMS 0.000542544 Step number 38 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.12D-01 RLast= 3.14D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00075 0.00243 0.00363 0.00390 0.00578 Eigenvalues --- 0.00708 0.00991 0.01021 0.01030 0.01167 Eigenvalues --- 0.01221 0.01304 0.01349 0.01400 0.01468 Eigenvalues --- 0.02047 0.02406 0.02577 0.02605 0.02633 Eigenvalues --- 0.02667 0.02744 0.02796 0.02830 0.03065 Eigenvalues --- 0.03278 0.03384 0.03463 0.03546 0.03761 Eigenvalues --- 0.04117 0.04304 0.04441 0.04598 0.04807 Eigenvalues --- 0.04905 0.05018 0.05199 0.05360 0.05377 Eigenvalues --- 0.05440 0.05483 0.05550 0.05617 0.05748 Eigenvalues --- 0.05842 0.05907 0.06009 0.06264 0.06345 Eigenvalues --- 0.06575 0.06740 0.07030 0.07224 0.07525 Eigenvalues --- 0.07611 0.07843 0.08225 0.08623 0.09015 Eigenvalues --- 0.10520 0.10983 0.11586 0.11645 0.12775 Eigenvalues --- 0.13232 0.13929 0.14506 0.14958 0.15199 Eigenvalues --- 0.15589 0.15692 0.15912 0.15981 0.16001 Eigenvalues --- 0.16016 0.16037 0.16048 0.16157 0.16351 Eigenvalues --- 0.16421 0.16512 0.16621 0.16823 0.17349 Eigenvalues --- 0.17863 0.18458 0.18717 0.19500 0.19818 Eigenvalues --- 0.20652 0.20941 0.21604 0.22003 0.22115 Eigenvalues --- 0.22416 0.22705 0.23242 0.23822 0.24518 Eigenvalues --- 0.24676 0.24823 0.25027 0.25380 0.25422 Eigenvalues --- 0.25720 0.26160 0.26675 0.26984 0.27362 Eigenvalues --- 0.27798 0.28044 0.28752 0.29913 0.30578 Eigenvalues --- 0.33638 0.33861 0.33955 0.34065 0.34284 Eigenvalues --- 0.34347 0.34423 0.34432 0.34450 0.34634 Eigenvalues --- 0.34855 0.36694 0.37437 0.37572 0.38099 Eigenvalues --- 0.38756 0.39145 0.41168 0.41304 0.41651 Eigenvalues --- 0.41864 0.42561 0.45546 0.48444 0.48519 Eigenvalues --- 0.49538 0.51135 0.51183 0.51310 0.51435 Eigenvalues --- 0.51714 0.51870 0.52284 0.54587 0.55008 Eigenvalues --- 0.56849 0.57629 0.61036 0.62114 0.63118 Eigenvalues --- 0.67714 0.73500 0.75474 0.78911 0.82840 Eigenvalues --- 0.87205 0.92340 0.93001 0.94265 0.94800 Eigenvalues --- 0.96311 0.97723 1.00389 1.01655 1.08241 Eigenvalues --- 1.120281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 1.20247 0.38204 -0.19986 -0.38465 Cosine: 0.853 > 0.710 Length: 1.202 GDIIS step was calculated using 4 of the last 38 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.714 Iteration 1 RMS(Cart)= 0.17687070 RMS(Int)= 0.02558789 Iteration 2 RMS(Cart)= 0.21764376 RMS(Int)= 0.00753728 Iteration 3 RMS(Cart)= 0.07500072 RMS(Int)= 0.00048689 Iteration 4 RMS(Cart)= 0.00141476 RMS(Int)= 0.00011289 Iteration 5 RMS(Cart)= 0.00000028 RMS(Int)= 0.00011289 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.14452 -0.00177 -0.00167 -0.00024 -0.00191 3.14261 R2 3.02676 -0.00136 -0.00177 -0.00172 -0.00348 3.02327 R3 2.99669 0.00060 -0.00173 -0.00347 -0.00520 2.99149 R4 2.79274 0.00079 0.00191 0.00360 0.00551 2.79825 R5 3.06227 0.00547 -0.00201 -0.00266 -0.00468 3.05759 R6 3.04678 -0.00102 0.00005 0.00065 0.00070 3.04748 R7 2.98575 -0.00147 0.00041 -0.00032 0.00009 2.98584 R8 2.80168 -0.00029 0.00048 0.00095 0.00143 2.80311 R9 2.73467 -0.00008 0.00060 0.00113 0.00172 2.73639 R10 2.68848 0.00059 -0.00106 0.00655 0.00550 2.69398 R11 1.88674 0.00022 -0.00021 0.00397 0.00376 1.89050 R12 1.88562 -0.00026 0.00468 -0.00124 0.00344 1.88906 R13 2.69466 -0.00018 0.00236 -0.00050 0.00185 2.69652 R14 1.85077 0.00029 -0.00047 -0.00028 -0.00075 1.85002 R15 2.67557 -0.00014 -0.00079 -0.00178 -0.00257 2.67300 R16 1.84541 0.00023 0.00030 -0.00275 -0.00246 1.84295 R17 2.69998 -0.00013 0.00078 -0.00376 -0.00298 2.69699 R18 1.83146 0.00014 -0.00027 -0.00000 -0.00028 1.83118 R19 2.67798 -0.00011 -0.00023 -0.00033 -0.00057 2.67742 R20 1.83326 0.00015 -0.00015 0.00022 0.00007 1.83332 R21 2.70965 0.00022 -0.00268 -0.00005 -0.00273 2.70692 R22 1.83311 0.00003 -0.00012 -0.00015 -0.00027 1.83284 R23 2.53785 -0.00020 0.00058 -0.00108 -0.00049 2.53735 R24 1.84902 -0.00079 0.00165 -0.00093 0.00072 1.84974 R25 2.67766 -0.00035 0.00267 0.00120 0.00377 2.68143 R26 2.69870 -0.00009 -0.00230 -0.00131 -0.00371 2.69498 R27 2.68949 0.00025 0.00053 -0.00281 -0.00235 2.68714 R28 2.70608 -0.00026 0.00054 -0.00080 -0.00027 2.70581 R29 2.27652 0.00008 -0.00015 0.00079 0.00064 2.27717 R30 2.31091 0.00016 -0.00100 -0.00026 -0.00127 2.30964 R31 2.30254 0.00006 -0.00031 -0.00019 -0.00050 2.30204 R32 2.77397 -0.00009 -0.00231 -0.00319 -0.00550 2.76847 R33 2.64665 -0.00031 0.00313 0.00011 0.00324 2.64989 R34 2.61504 -0.00043 0.00029 0.00024 0.00054 2.61558 R35 2.60715 -0.00046 0.00105 -0.00064 0.00042 2.60757 R36 2.67258 -0.00005 0.00063 0.00002 0.00064 2.67322 R37 1.91736 -0.00029 0.00090 -0.00047 0.00043 1.91779 R38 2.85943 0.00000 -0.00103 -0.00018 -0.00121 2.85823 R39 2.06937 -0.00008 -0.00038 0.00010 -0.00029 2.06909 R40 2.06860 -0.00002 0.00015 -0.00033 -0.00018 2.06842 R41 2.91110 -0.00018 0.00208 -0.00209 -0.00005 2.91106 R42 2.07201 -0.00004 0.00003 0.00010 0.00014 2.07215 R43 2.92163 0.00027 0.00148 0.00059 0.00213 2.92376 R44 2.06814 0.00005 0.00014 0.00072 0.00086 2.06900 R45 2.90527 0.00001 0.00016 -0.00108 -0.00094 2.90433 R46 2.07753 -0.00003 0.00089 0.00026 0.00115 2.07868 R47 2.91491 -0.00007 -0.00044 -0.00203 -0.00244 2.91246 R48 2.06656 0.00036 -0.00038 -0.00021 -0.00060 2.06597 R49 2.92633 -0.00005 0.00322 -0.00437 -0.00100 2.92533 R50 2.07107 0.00027 -0.00109 -0.00048 -0.00156 2.06951 R51 2.06093 0.00022 0.00030 -0.00018 0.00012 2.06105 R52 2.89643 0.00033 -0.00081 -0.00158 -0.00233 2.89411 R53 2.07551 -0.00005 0.00031 0.00062 0.00092 2.07644 R54 2.90211 0.00009 0.00007 -0.00011 -0.00000 2.90210 R55 2.06861 -0.00008 0.00041 0.00015 0.00056 2.06917 R56 2.91931 -0.00026 0.00024 -0.00022 0.00002 2.91933 R57 2.07505 0.00007 -0.00007 0.00022 0.00014 2.07519 R58 2.75125 -0.00040 0.00180 -0.00054 0.00125 2.75250 R59 2.54925 0.00018 -0.00037 -0.00013 -0.00051 2.54874 R60 2.05023 -0.00031 0.00108 -0.00056 0.00052 2.05076 R61 2.04464 -0.00026 0.00082 -0.00045 0.00038 2.04502 A1 1.70657 -0.00011 0.00222 -0.00013 0.00202 1.70859 A2 1.81930 0.00278 -0.00461 0.00697 0.00222 1.82151 A3 1.96139 -0.00126 -0.00045 -0.00539 -0.00594 1.95545 A4 1.86497 -0.00126 0.00905 0.01377 0.02282 1.88779 A5 2.01725 0.00015 0.00033 -0.00405 -0.00368 2.01358 A6 2.05355 -0.00006 -0.00545 -0.00850 -0.01400 2.03955 A7 1.81884 -0.00050 -0.00079 0.02008 0.01934 1.83818 A8 1.82274 -0.00055 -0.00559 -0.01762 -0.02319 1.79955 A9 1.94876 0.00231 -0.00433 -0.00034 -0.00464 1.94412 A10 1.85476 -0.00018 0.00353 -0.00034 0.00324 1.85800 A11 1.96238 -0.00009 -0.00075 -0.00569 -0.00651 1.95588 A12 2.03814 -0.00105 0.00716 0.00511 0.01216 2.05030 A13 2.19494 0.00359 -0.02043 -0.00546 -0.02588 2.16905 A14 2.08024 -0.00047 0.00144 0.00599 0.00743 2.08767 A15 2.22410 -0.00117 -0.00338 -0.00180 -0.00517 2.21893 A16 1.98045 0.00036 0.00727 0.01461 0.02189 2.00234 A17 1.94270 -0.00033 -0.00712 -0.00952 -0.01664 1.92605 A18 1.87737 -0.00010 0.00063 -0.00160 -0.00098 1.87639 A19 1.84037 -0.00023 0.00283 0.00189 0.00472 1.84509 A20 1.89010 0.00034 0.00024 -0.00205 -0.00181 1.88830 A21 1.91032 -0.00008 0.00174 0.00297 0.00471 1.91503 A22 1.90530 -0.00028 0.00012 0.00122 0.00134 1.90664 A23 1.88767 0.00011 -0.00115 0.00149 0.00034 1.88801 A24 1.93576 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-0.00486 -0.00768 -0.01256 -0.92312 D137 -3.01048 -0.00006 -0.00796 -0.00949 -0.01744 -3.02793 D138 1.18360 0.00000 -0.00474 -0.00583 -0.01058 1.17302 D139 -1.20975 0.00003 0.00181 -0.00742 -0.00559 -1.21534 D140 2.80026 -0.00011 0.00120 -0.01354 -0.01231 2.78794 D141 0.78140 0.00003 0.00091 -0.00641 -0.00550 0.77591 D142 0.83028 -0.00001 0.00500 -0.00622 -0.00120 0.82908 D143 -1.44289 -0.00016 0.00439 -0.01234 -0.00793 -1.45082 D144 2.82144 -0.00001 0.00410 -0.00521 -0.00111 2.82033 D145 2.92984 0.00006 0.00033 -0.00755 -0.00721 2.92263 D146 0.65666 -0.00009 -0.00027 -0.01368 -0.01394 0.64272 D147 -1.36219 0.00006 -0.00057 -0.00654 -0.00712 -1.36931 D148 0.23263 0.00035 -0.01341 -0.01942 -0.03275 0.19988 D149 -2.98537 -0.00005 -0.01443 -0.01580 -0.03017 -3.01554 D150 2.51292 0.00019 -0.01329 -0.01248 -0.02584 2.48708 D151 -0.70508 -0.00022 -0.01431 -0.00886 -0.02326 -0.72833 D152 -1.71982 0.00007 -0.01250 -0.01840 -0.03088 -1.75070 D153 1.34536 -0.00033 -0.01352 -0.01478 -0.02830 1.31707 D154 3.13367 0.00005 0.00361 0.00287 0.00649 3.14016 D155 -0.01722 0.00007 0.00114 0.00279 0.00394 -0.01329 D156 -0.01022 0.00006 0.00389 0.00096 0.00486 -0.00537 D157 3.12207 0.00007 0.00142 0.00089 0.00231 3.12437 D158 -0.02024 0.00000 -0.00216 -0.00160 -0.00378 -0.02401 D159 3.13096 -0.00001 0.00039 -0.00153 -0.00114 3.12983 D160 3.13096 -0.00002 -0.00091 -0.00081 -0.00174 3.12922 D161 -0.00103 -0.00003 0.00164 -0.00074 0.00090 -0.00013 Item Value Threshold Converged? Maximum Force 0.005466 0.002500 NO RMS Force 0.000543 0.001667 YES Maximum Displacement 1.709583 0.010000 NO RMS Displacement 0.439495 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.550339 -0.623509 0.545016 2 15 0 2.312954 -2.590662 -0.654096 3 8 0 1.228842 -1.394501 -0.762944 4 8 0 -0.867417 -0.281498 -0.112638 5 8 0 3.568908 -1.956957 0.134360 6 8 0 0.335191 -1.773966 1.610913 7 8 0 2.778328 -2.789734 -2.150865 8 8 0 4.592426 -0.789329 -2.179299 9 8 0 -4.751934 2.923826 -2.192815 10 8 0 -2.764218 3.651260 -0.619172 11 8 0 4.086416 2.293093 -0.209378 12 8 0 6.882280 0.443322 -1.449049 13 8 0 4.915420 0.895265 2.966234 14 8 0 -3.640379 0.210773 -0.816464 15 8 0 5.214117 -0.681946 0.823402 16 8 0 1.348754 0.546803 0.975801 17 8 0 1.749926 -3.768660 0.049912 18 8 0 6.259425 2.497045 2.152922 19 8 0 -5.263096 0.927625 1.609183 20 8 0 -8.616674 -2.179131 1.662162 21 7 0 -5.949974 0.068054 -0.419745 22 7 0 -6.941280 -0.624682 1.578114 23 6 0 -1.663421 0.801619 0.425918 24 6 0 3.942447 -0.582504 0.194927 25 6 0 -4.897550 0.776601 -1.152288 26 6 0 -2.669259 1.235911 -0.616849 27 6 0 4.018227 0.072252 -1.197404 28 6 0 -4.807741 2.304002 -0.922581 29 6 0 -3.458324 2.482170 -0.185229 30 6 0 4.761623 1.418532 -1.096304 31 6 0 6.151308 1.212276 -0.486619 32 6 0 6.055448 0.476147 0.857770 33 6 0 5.738272 1.416229 2.041909 34 6 0 -5.994423 0.179440 0.977381 35 6 0 -7.834469 -1.543139 0.978315 36 6 0 -6.763527 -0.832762 -1.084888 37 6 0 -7.680014 -1.606947 -0.468628 38 1 0 0.635061 -2.680989 1.313923 39 1 0 3.531771 -2.169056 -2.366208 40 1 0 5.560538 -0.797528 -2.034001 41 1 0 -4.114059 3.655899 -2.101734 42 1 0 -2.920576 4.354109 0.029328 43 1 0 3.186907 2.457652 -0.533416 44 1 0 7.792007 0.320718 -1.135899 45 1 0 4.669070 -0.008184 2.681249 46 1 0 -6.983940 -0.555083 2.589674 47 1 0 -1.011880 1.644525 0.678580 48 1 0 -2.187033 0.449117 1.320142 49 1 0 3.222757 -0.040689 0.820119 50 1 0 -5.117153 0.620442 -2.213476 51 1 0 -2.148125 1.457580 -1.559853 52 1 0 2.995327 0.261310 -1.533787 53 1 0 -5.657295 2.675637 -0.339941 54 1 0 -3.623060 2.485418 0.892916 55 1 0 4.873321 1.839917 -2.104931 56 1 0 6.618941 2.186777 -0.311682 57 1 0 7.046703 0.063440 1.088002 58 1 0 -6.615013 -0.864043 -2.159437 59 1 0 -8.306995 -2.293296 -1.022638 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1858850 0.0371515 0.0349884 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5029.0491298187 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.21444937 A.U. after 16 cycles Convg = 0.4401D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.030759748 RMS 0.003630680 Step number 39 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-4.43D+00 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00228 0.00357 0.00369 0.00524 0.00703 Eigenvalues --- 0.00886 0.00992 0.01025 0.01155 0.01194 Eigenvalues --- 0.01261 0.01321 0.01348 0.01420 0.01549 Eigenvalues --- 0.02054 0.02405 0.02583 0.02605 0.02631 Eigenvalues --- 0.02667 0.02743 0.02797 0.02830 0.03069 Eigenvalues --- 0.03282 0.03391 0.03459 0.03548 0.03764 Eigenvalues --- 0.04155 0.04301 0.04435 0.04683 0.04808 Eigenvalues --- 0.04927 0.05023 0.05199 0.05367 0.05425 Eigenvalues --- 0.05436 0.05511 0.05573 0.05741 0.05792 Eigenvalues --- 0.05843 0.05935 0.06055 0.06250 0.06330 Eigenvalues --- 0.06560 0.06738 0.07007 0.07251 0.07526 Eigenvalues --- 0.07615 0.07860 0.08209 0.08633 0.09023 Eigenvalues --- 0.10509 0.10957 0.11605 0.11663 0.12782 Eigenvalues --- 0.13219 0.13940 0.14545 0.15113 0.15317 Eigenvalues --- 0.15606 0.15686 0.15966 0.15998 0.16007 Eigenvalues --- 0.16033 0.16036 0.16070 0.16179 0.16367 Eigenvalues --- 0.16393 0.16554 0.16630 0.16884 0.17352 Eigenvalues --- 0.17929 0.18666 0.18691 0.19580 0.19805 Eigenvalues --- 0.20670 0.21140 0.21760 0.22004 0.22181 Eigenvalues --- 0.22412 0.22732 0.23267 0.23837 0.24533 Eigenvalues --- 0.24706 0.24819 0.25030 0.25402 0.25506 Eigenvalues --- 0.25733 0.26169 0.26684 0.26983 0.27580 Eigenvalues --- 0.27811 0.28104 0.29554 0.30540 0.33635 Eigenvalues --- 0.33690 0.33950 0.33979 0.34283 0.34341 Eigenvalues --- 0.34423 0.34432 0.34449 0.34582 0.34767 Eigenvalues --- 0.36511 0.37317 0.37538 0.37904 0.38471 Eigenvalues --- 0.38844 0.40363 0.41227 0.41531 0.41779 Eigenvalues --- 0.42171 0.42561 0.45814 0.48497 0.48811 Eigenvalues --- 0.49969 0.51142 0.51226 0.51338 0.51495 Eigenvalues --- 0.51718 0.51906 0.53128 0.54712 0.55109 Eigenvalues --- 0.56827 0.57887 0.61036 0.62097 0.63127 Eigenvalues --- 0.67709 0.73525 0.76093 0.79259 0.82880 Eigenvalues --- 0.87048 0.92233 0.93112 0.94255 0.94798 Eigenvalues --- 0.96312 0.97609 1.00392 1.01462 1.06266 Eigenvalues --- 1.127791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.07559 0.50749 -0.05499 0.11527 -0.20200 DIIS coeff's: 0.37417 -0.10940 0.10437 0.18952 Cosine: 0.839 > 0.410 Length: 2.144 GDIIS step was calculated using 9 of the last 39 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.316 Iteration 1 RMS(Cart)= 0.19856323 RMS(Int)= 0.00488621 Iteration 2 RMS(Cart)= 0.03537755 RMS(Int)= 0.00014925 Iteration 3 RMS(Cart)= 0.00051423 RMS(Int)= 0.00008539 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008539 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.14261 -0.00679 -0.00043 -0.00117 -0.00160 3.14100 R2 3.02327 -0.00294 0.00120 -0.00060 0.00060 3.02388 R3 2.99149 0.00646 0.00349 0.00059 0.00408 2.99557 R4 2.79825 -0.00090 -0.00256 0.00037 -0.00220 2.79605 R5 3.05759 0.01807 0.00404 0.00155 0.00559 3.06318 R6 3.04748 0.00612 -0.00049 -0.00004 -0.00052 3.04696 R7 2.98584 -0.00002 -0.00026 0.00024 -0.00002 2.98581 R8 2.80311 -0.00354 -0.00105 -0.00025 -0.00130 2.80181 R9 2.73639 0.00083 -0.00056 0.00023 -0.00033 2.73606 R10 2.69398 0.00495 -0.00211 0.00017 -0.00194 2.69204 R11 1.89050 -0.00698 -0.00241 -0.00058 -0.00299 1.88751 R12 1.88906 -0.00147 -0.00242 0.00064 -0.00178 1.88727 R13 2.69652 0.00039 -0.00128 0.00038 -0.00090 2.69561 R14 1.85002 0.00047 0.00050 0.00005 0.00055 1.85057 R15 2.67300 0.00007 0.00063 -0.00013 0.00050 2.67350 R16 1.84295 0.00080 0.00044 0.00022 0.00066 1.84361 R17 2.69699 0.00068 0.00066 0.00009 0.00075 2.69775 R18 1.83118 0.00016 0.00035 -0.00008 0.00027 1.83145 R19 2.67742 -0.00046 0.00022 -0.00011 0.00012 2.67753 R20 1.83332 0.00007 0.00005 0.00004 0.00008 1.83341 R21 2.70692 0.00084 0.00143 -0.00019 0.00125 2.70816 R22 1.83284 0.00002 0.00013 -0.00002 0.00012 1.83296 R23 2.53735 -0.00098 0.00032 0.00010 0.00043 2.53778 R24 1.84974 -0.00132 -0.00079 0.00014 -0.00064 1.84909 R25 2.68143 -0.00057 -0.00271 0.00028 -0.00240 2.67903 R26 2.69498 -0.00003 0.00230 -0.00036 0.00203 2.69701 R27 2.68714 0.00385 0.00096 0.00025 0.00125 2.68839 R28 2.70581 -0.00105 -0.00030 -0.00003 -0.00032 2.70549 R29 2.27717 0.00048 -0.00022 -0.00000 -0.00022 2.27695 R30 2.30964 0.00070 0.00084 -0.00014 0.00070 2.31034 R31 2.30204 0.00016 0.00023 -0.00004 0.00019 2.30223 R32 2.76847 0.00011 0.00310 -0.00025 0.00285 2.77132 R33 2.64989 -0.00077 -0.00218 0.00046 -0.00173 2.64817 R34 2.61558 -0.00043 -0.00047 -0.00005 -0.00053 2.61505 R35 2.60757 -0.00076 -0.00065 0.00006 -0.00060 2.60697 R36 2.67322 -0.00020 -0.00036 0.00017 -0.00018 2.67304 R37 1.91779 -0.00047 -0.00046 0.00010 -0.00036 1.91743 R38 2.85823 -0.00015 0.00062 -0.00007 0.00055 2.85878 R39 2.06909 -0.00026 0.00017 -0.00009 0.00007 2.06916 R40 2.06842 0.00008 -0.00009 0.00001 -0.00009 2.06833 R41 2.91106 -0.00048 -0.00127 0.00035 -0.00089 2.91016 R42 2.07215 -0.00547 -0.00005 -0.00040 -0.00044 2.07171 R43 2.92376 -0.00020 -0.00083 0.00037 -0.00054 2.92322 R44 2.06900 -0.00009 -0.00032 0.00001 -0.00031 2.06868 R45 2.90433 0.00033 0.00026 0.00019 0.00050 2.90484 R46 2.07868 -0.00022 -0.00068 0.00009 -0.00059 2.07809 R47 2.91246 -0.00041 0.00131 -0.00014 0.00116 2.91362 R48 2.06597 0.00044 0.00038 0.00022 0.00060 2.06657 R49 2.92533 0.00020 0.00078 -0.00010 0.00058 2.92591 R50 2.06951 0.00090 0.00061 0.00011 0.00072 2.07023 R51 2.06105 0.00043 -0.00007 -0.00001 -0.00007 2.06098 R52 2.89411 0.00065 0.00097 0.00034 0.00127 2.89538 R53 2.07644 -0.00008 -0.00033 0.00000 -0.00033 2.07610 R54 2.90210 -0.00021 0.00029 0.00009 0.00035 2.90246 R55 2.06917 -0.00022 -0.00029 0.00000 -0.00028 2.06889 R56 2.91933 -0.00068 -0.00055 0.00005 -0.00049 2.91884 R57 2.07519 0.00013 0.00000 -0.00001 -0.00001 2.07519 R58 2.75250 -0.00073 -0.00105 0.00019 -0.00085 2.75165 R59 2.54874 0.00025 0.00032 0.00003 0.00035 2.54909 R60 2.05076 -0.00052 -0.00057 0.00013 -0.00044 2.05032 R61 2.04502 -0.00041 -0.00045 0.00010 -0.00035 2.04467 A1 1.70859 0.00034 -0.00033 0.00089 0.00058 1.70917 A2 1.82151 -0.00828 0.00020 -0.00020 0.00005 1.82156 A3 1.95545 0.01148 0.00272 0.00095 0.00371 1.95916 A4 1.88779 0.00072 -0.01158 -0.00080 -0.01238 1.87541 A5 2.01358 -0.00366 0.00186 0.00000 0.00185 2.01542 A6 2.03955 -0.00073 0.00578 -0.00059 0.00522 2.04477 A7 1.83818 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0.00026 -0.01542 0.00033 -0.01514 1.89935 D103 -2.62004 -0.00027 0.02136 -0.00185 0.01946 -2.60059 D104 -0.54380 -0.00001 0.02212 -0.00251 0.01959 -0.52421 D105 1.50417 -0.00006 0.02527 -0.00265 0.02263 1.52680 D106 1.56635 0.00035 0.01918 -0.00113 0.01804 1.58439 D107 -2.64060 0.00061 0.01994 -0.00179 0.01817 -2.62243 D108 -0.59262 0.00055 0.02309 -0.00194 0.02121 -0.57142 D109 -0.55183 -0.00006 0.01950 -0.00140 0.01814 -0.53369 D110 1.52441 0.00021 0.02026 -0.00206 0.01827 1.54268 D111 -2.71080 0.00015 0.02341 -0.00221 0.02131 -2.68949 D112 3.04177 -0.00012 -0.00193 0.00025 -0.00169 3.04008 D113 -1.21373 -0.00029 0.00240 -0.00061 0.00182 -1.21191 D114 0.87172 -0.00011 -0.00052 -0.00020 -0.00072 0.87100 D115 -1.04276 0.00076 -0.00542 0.00120 -0.00420 -1.04696 D116 0.98493 0.00060 -0.00109 0.00035 -0.00069 0.98424 D117 3.07038 0.00077 -0.00401 0.00076 -0.00323 3.06715 D118 1.00944 0.00002 -0.00472 0.00078 -0.00394 1.00550 D119 3.03712 -0.00015 -0.00040 -0.00008 -0.00043 3.03670 D120 -1.16061 0.00003 -0.00332 0.00034 -0.00297 -1.16358 D121 0.46414 0.00100 -0.00370 0.00134 -0.00236 0.46178 D122 -1.57874 0.00073 -0.00257 0.00111 -0.00139 -1.58014 D123 2.64285 0.00068 -0.00484 0.00112 -0.00377 2.63908 D124 2.46673 0.00034 -0.00488 0.00177 -0.00301 2.46372 D125 0.42385 0.00007 -0.00374 0.00155 -0.00205 0.42180 D126 -1.63775 0.00002 -0.00602 0.00155 -0.00442 -1.64217 D127 -1.70871 0.00048 -0.00263 0.00139 -0.00120 -1.70992 D128 2.53159 0.00020 -0.00149 0.00116 -0.00024 2.53135 D129 0.46999 0.00015 -0.00377 0.00117 -0.00261 0.46738 D130 -3.03927 -0.00036 0.00841 -0.00069 0.00772 -3.03155 D131 1.13911 -0.00049 0.01087 -0.00098 0.00987 1.14898 D132 -0.94313 -0.00022 0.00731 -0.00028 0.00702 -0.93611 D133 1.16167 -0.00018 0.00603 -0.00036 0.00565 1.16732 D134 -0.94313 -0.00032 0.00848 -0.00065 0.00780 -0.93533 D135 -3.02537 -0.00004 0.00492 0.00005 0.00495 -3.02043 D136 -0.92312 -0.00009 0.00790 -0.00083 0.00708 -0.91604 D137 -3.02793 -0.00022 0.01035 -0.00112 0.00923 -3.01869 D138 1.17302 0.00005 0.00679 -0.00041 0.00638 1.17940 D139 -1.21534 -0.00062 0.00117 -0.00128 -0.00013 -1.21547 D140 2.78794 0.00005 0.00387 -0.00123 0.00262 2.79056 D141 0.77591 0.00001 0.00156 -0.00097 0.00058 0.77649 D142 0.82908 -0.00048 -0.00126 -0.00055 -0.00182 0.82726 D143 -1.45082 0.00019 0.00144 -0.00050 0.00093 -1.44989 D144 2.82033 0.00015 -0.00087 -0.00024 -0.00111 2.81922 D145 2.92263 -0.00040 0.00196 -0.00097 0.00098 2.92361 D146 0.64272 0.00027 0.00466 -0.00092 0.00373 0.64646 D147 -1.36931 0.00023 0.00235 -0.00066 0.00169 -1.36762 D148 0.19988 0.00049 0.01472 -0.00085 0.01382 0.21370 D149 -3.01554 -0.00024 0.01399 -0.00388 0.01007 -3.00548 D150 2.48708 0.00042 0.01194 -0.00088 0.01112 2.49820 D151 -0.72833 -0.00030 0.01122 -0.00391 0.00736 -0.72098 D152 -1.75070 0.00025 0.01343 -0.00134 0.01208 -1.73862 D153 1.31707 -0.00048 0.01270 -0.00438 0.00832 1.32539 D154 3.14016 -0.00010 -0.00142 0.00024 -0.00118 3.13898 D155 -0.01329 0.00001 0.00016 0.00013 0.00029 -0.01300 D156 -0.00537 -0.00002 -0.00134 0.00109 -0.00025 -0.00561 D157 3.12437 0.00010 0.00024 0.00098 0.00122 3.12559 D158 -0.02401 0.00010 0.00171 -0.00013 0.00159 -0.02243 D159 3.12983 -0.00002 0.00007 -0.00001 0.00006 3.12989 D160 3.12922 0.00008 0.00070 -0.00010 0.00060 3.12982 D161 -0.00013 -0.00004 -0.00094 0.00001 -0.00092 -0.00105 Item Value Threshold Converged? Maximum Force 0.030760 0.002500 NO RMS Force 0.003631 0.001667 NO Maximum Displacement 0.873552 0.010000 NO RMS Displacement 0.228307 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.439031 -0.616007 0.775961 2 15 0 2.249286 -2.504123 -0.501010 3 8 0 1.223339 -1.249932 -0.545300 4 8 0 -0.925919 -0.207671 0.047463 5 8 0 3.589136 -1.920561 0.180187 6 8 0 0.131699 -1.873057 1.691491 7 8 0 2.596819 -2.755075 -2.021774 8 8 0 4.482272 -0.851951 -2.256503 9 8 0 -4.736285 3.164471 -1.914254 10 8 0 -2.853233 3.737912 -0.159797 11 8 0 4.286954 2.283415 -0.315745 12 8 0 6.880917 0.290656 -1.759275 13 8 0 5.344984 0.858176 2.810467 14 8 0 -3.652742 0.334934 -0.797989 15 8 0 5.375478 -0.738073 0.663553 16 8 0 1.190533 0.500107 1.391401 17 8 0 1.683031 -3.644097 0.259303 18 8 0 6.657634 2.406891 1.856089 19 8 0 -5.403097 0.756799 1.619035 20 8 0 -8.709712 -2.367227 1.168698 21 7 0 -5.976373 0.115528 -0.522211 22 7 0 -7.052958 -0.799673 1.336842 23 6 0 -1.782779 0.791344 0.650830 24 6 0 4.054910 -0.574435 0.160350 25 6 0 -4.904411 0.915825 -1.123126 26 6 0 -2.716104 1.338187 -0.406733 27 6 0 4.033846 0.050555 -1.246960 28 6 0 -4.853953 2.409401 -0.723640 29 6 0 -3.551868 2.521789 0.106576 30 6 0 4.843800 1.362461 -1.237342 31 6 0 6.271720 1.101637 -0.746872 32 6 0 6.265527 0.382046 0.610030 33 6 0 6.092381 1.343976 1.806043 34 6 0 -6.089686 0.072649 0.873891 35 6 0 -7.903889 -1.654100 0.597446 36 6 0 -6.745852 -0.712330 -1.320665 37 6 0 -7.679928 -1.557438 -0.838086 38 1 0 0.554926 -2.721184 1.376515 39 1 0 3.356746 -2.175815 -2.312247 40 1 0 5.458510 -0.901095 -2.197063 41 1 0 -4.093969 3.871264 -1.715093 42 1 0 -3.074282 4.373723 0.537451 43 1 0 3.377626 2.496928 -0.578081 44 1 0 7.808587 0.131215 -1.525125 45 1 0 5.047085 -0.040246 2.562373 46 1 0 -7.147226 -0.838987 2.346348 47 1 0 -1.169063 1.604531 1.052074 48 1 0 -2.364331 0.326663 1.453222 49 1 0 3.439505 0.027808 0.838916 50 1 0 -5.075177 0.873866 -2.203611 51 1 0 -2.130885 1.670352 -1.276489 52 1 0 2.994292 0.280989 -1.496246 53 1 0 -5.741903 2.707025 -0.155201 54 1 0 -3.776775 2.409982 1.167885 55 1 0 4.887441 1.760662 -2.260335 56 1 0 6.794967 2.055889 -0.627609 57 1 0 7.255252 -0.070726 0.756162 58 1 0 -6.546532 -0.624016 -2.383521 59 1 0 -8.270986 -2.183002 -1.493849 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1895532 0.0362057 0.0339766 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 4996.4020898683 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.21953262 A.U. after 13 cycles Convg = 0.4449D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006425715 RMS 0.000829373 Step number 40 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.13D-01 RLast= 5.00D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00224 0.00360 0.00376 0.00524 0.00696 Eigenvalues --- 0.00918 0.00989 0.01024 0.01160 0.01190 Eigenvalues --- 0.01249 0.01330 0.01371 0.01413 0.01628 Eigenvalues --- 0.02049 0.02401 0.02590 0.02605 0.02630 Eigenvalues --- 0.02667 0.02743 0.02796 0.02830 0.03070 Eigenvalues --- 0.03281 0.03392 0.03456 0.03547 0.03741 Eigenvalues --- 0.04117 0.04306 0.04432 0.04704 0.04812 Eigenvalues --- 0.04920 0.05025 0.05199 0.05365 0.05415 Eigenvalues --- 0.05449 0.05518 0.05582 0.05738 0.05806 Eigenvalues --- 0.05843 0.05945 0.06069 0.06262 0.06337 Eigenvalues --- 0.06567 0.06741 0.07016 0.07232 0.07523 Eigenvalues --- 0.07605 0.07846 0.08211 0.08627 0.09009 Eigenvalues --- 0.10540 0.10972 0.11600 0.11657 0.12728 Eigenvalues --- 0.13196 0.13936 0.14569 0.15062 0.15323 Eigenvalues --- 0.15645 0.15687 0.15969 0.15998 0.16008 Eigenvalues --- 0.16033 0.16034 0.16110 0.16190 0.16365 Eigenvalues --- 0.16433 0.16553 0.16628 0.16895 0.17359 Eigenvalues --- 0.17949 0.18687 0.18714 0.19562 0.19815 Eigenvalues --- 0.20657 0.21205 0.21788 0.21989 0.22106 Eigenvalues --- 0.22413 0.22736 0.23278 0.23840 0.24547 Eigenvalues --- 0.24725 0.24824 0.25032 0.25404 0.25507 Eigenvalues --- 0.25719 0.26165 0.26669 0.26984 0.27601 Eigenvalues --- 0.27820 0.28107 0.29581 0.30540 0.33638 Eigenvalues --- 0.33776 0.33953 0.34003 0.34282 0.34341 Eigenvalues --- 0.34423 0.34432 0.34449 0.34580 0.34782 Eigenvalues --- 0.36618 0.37404 0.37544 0.38036 0.38731 Eigenvalues --- 0.39020 0.41015 0.41273 0.41608 0.41840 Eigenvalues --- 0.42563 0.45172 0.47770 0.48500 0.49216 Eigenvalues --- 0.51012 0.51133 0.51256 0.51394 0.51566 Eigenvalues --- 0.51752 0.52061 0.54001 0.54897 0.55821 Eigenvalues --- 0.57142 0.58087 0.61036 0.62289 0.63127 Eigenvalues --- 0.67597 0.73949 0.76314 0.79606 0.82774 Eigenvalues --- 0.86491 0.92055 0.93040 0.94255 0.94797 Eigenvalues --- 0.96314 0.97573 1.00420 1.02405 1.07359 Eigenvalues --- 1.140751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 1.17420 -0.17420 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 40 vectors. Iteration 1 RMS(Cart)= 0.08998893 RMS(Int)= 0.00154983 Iteration 2 RMS(Cart)= 0.00452947 RMS(Int)= 0.00002956 Iteration 3 RMS(Cart)= 0.00000851 RMS(Int)= 0.00002940 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002940 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.14100 -0.00584 -0.00028 -0.01103 -0.01131 3.12969 R2 3.02388 -0.00159 0.00011 -0.00478 -0.00468 3.01920 R3 2.99557 0.00297 0.00071 0.00627 0.00698 3.00256 R4 2.79605 0.00045 -0.00038 0.00268 0.00229 2.79834 R5 3.06318 0.00643 0.00097 0.01684 0.01781 3.08099 R6 3.04696 0.00018 -0.00009 -0.00090 -0.00099 3.04597 R7 2.98581 -0.00087 -0.00000 -0.00215 -0.00215 2.98366 R8 2.80181 -0.00093 -0.00023 -0.00148 -0.00170 2.80011 R9 2.73606 0.00008 -0.00006 0.00220 0.00214 2.73819 R10 2.69204 0.00196 -0.00034 0.00128 0.00094 2.69298 R11 1.88751 -0.00217 -0.00052 -0.00508 -0.00560 1.88191 R12 1.88727 -0.00077 -0.00031 0.00428 0.00397 1.89124 R13 2.69561 -0.00035 -0.00016 0.00152 0.00137 2.69698 R14 1.85057 0.00044 0.00010 0.00110 0.00119 1.85176 R15 2.67350 -0.00018 0.00009 -0.00256 -0.00247 2.67103 R16 1.84361 0.00074 0.00011 0.00178 0.00190 1.84551 R17 2.69775 0.00063 0.00013 0.00145 0.00158 2.69933 R18 1.83145 0.00009 0.00005 0.00082 0.00087 1.83231 R19 2.67753 -0.00013 0.00002 -0.00072 -0.00070 2.67683 R20 1.83341 0.00017 0.00001 0.00042 0.00044 1.83385 R21 2.70816 0.00071 0.00022 0.00043 0.00065 2.70881 R22 1.83296 0.00003 0.00002 0.00005 0.00007 1.83303 R23 2.53778 -0.00070 0.00007 0.00140 0.00148 2.53925 R24 1.84909 -0.00101 -0.00011 -0.00010 -0.00022 1.84888 R25 2.67903 -0.00044 -0.00042 -0.00157 -0.00201 2.67702 R26 2.69701 0.00001 0.00035 -0.00066 -0.00034 2.69667 R27 2.68839 0.00112 0.00022 0.00292 0.00315 2.69154 R28 2.70549 -0.00048 -0.00006 -0.00082 -0.00086 2.70462 R29 2.27695 0.00021 -0.00004 0.00020 0.00016 2.27711 R30 2.31034 0.00048 0.00012 0.00032 0.00045 2.31079 R31 2.30223 0.00019 0.00003 -0.00005 -0.00001 2.30222 R32 2.77132 0.00004 0.00050 0.00175 0.00225 2.77357 R33 2.64817 -0.00044 -0.00030 0.00079 0.00049 2.64866 R34 2.61505 -0.00035 -0.00009 -0.00114 -0.00123 2.61382 R35 2.60697 -0.00048 -0.00010 -0.00076 -0.00086 2.60612 R36 2.67304 -0.00011 -0.00003 0.00115 0.00112 2.67415 R37 1.91743 -0.00033 -0.00006 0.00018 0.00012 1.91755 R38 2.85878 -0.00001 0.00010 -0.00018 -0.00008 2.85870 R39 2.06916 -0.00015 0.00001 -0.00086 -0.00085 2.06831 R40 2.06833 0.00004 -0.00002 -0.00047 -0.00049 2.06785 R41 2.91016 -0.00016 -0.00016 -0.00096 -0.00111 2.90905 R42 2.07171 -0.00076 -0.00008 -0.00069 -0.00076 2.07094 R43 2.92322 -0.00020 -0.00009 0.00235 0.00229 2.92551 R44 2.06868 -0.00003 -0.00005 -0.00038 -0.00044 2.06825 R45 2.90484 0.00003 0.00009 0.00110 0.00118 2.90602 R46 2.07809 -0.00014 -0.00010 0.00020 0.00010 2.07819 R47 2.91362 -0.00039 0.00020 -0.00055 -0.00036 2.91326 R48 2.06657 0.00049 0.00010 0.00089 0.00100 2.06756 R49 2.92591 0.00008 0.00010 0.00412 0.00425 2.93017 R50 2.07023 0.00067 0.00013 0.00045 0.00057 2.07080 R51 2.06098 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D122 -1.58014 0.00044 -0.00024 -0.01241 -0.01266 -1.59280 D123 2.63908 0.00046 -0.00066 -0.01709 -0.01773 2.62135 D124 2.46372 0.00030 -0.00052 -0.00812 -0.00867 2.45504 D125 0.42180 0.00005 -0.00036 -0.00433 -0.00472 0.41708 D126 -1.64217 0.00007 -0.00077 -0.00901 -0.00979 -1.65196 D127 -1.70992 0.00036 -0.00021 -0.01292 -0.01314 -1.72306 D128 2.53135 0.00010 -0.00004 -0.00912 -0.00919 2.52216 D129 0.46738 0.00013 -0.00046 -0.01380 -0.01426 0.45313 D130 -3.03155 -0.00021 0.00135 -0.00403 -0.00269 -3.03424 D131 1.14898 -0.00029 0.00172 -0.00410 -0.00238 1.14660 D132 -0.93611 -0.00011 0.00122 -0.00246 -0.00124 -0.93735 D133 1.16732 -0.00026 0.00098 -0.00500 -0.00402 1.16330 D134 -0.93533 -0.00034 0.00136 -0.00507 -0.00371 -0.93904 D135 -3.02043 -0.00016 0.00086 -0.00344 -0.00257 -3.02300 D136 -0.91604 -0.00009 0.00123 -0.00476 -0.00353 -0.91957 D137 -3.01869 -0.00018 0.00161 -0.00483 -0.00322 -3.02191 D138 1.17940 0.00000 0.00111 -0.00319 -0.00208 1.17732 D139 -1.21547 -0.00016 -0.00002 -0.00842 -0.00844 -1.22391 D140 2.79056 0.00005 0.00046 -0.00837 -0.00791 2.78265 D141 0.77649 0.00008 0.00010 -0.00639 -0.00629 0.77020 D142 0.82726 -0.00021 -0.00032 -0.00565 -0.00597 0.82130 D143 -1.44989 -0.00000 0.00016 -0.00559 -0.00543 -1.45532 D144 2.81922 0.00003 -0.00019 -0.00361 -0.00381 2.81541 D145 2.92361 -0.00012 0.00017 -0.00566 -0.00549 2.91812 D146 0.64646 0.00009 0.00065 -0.00561 -0.00496 0.64150 D147 -1.36762 0.00012 0.00029 -0.00363 -0.00334 -1.37095 D148 0.21370 0.00041 0.00241 -0.00300 -0.00059 0.21311 D149 -3.00548 -0.00002 0.00175 -0.01850 -0.01674 -3.02221 D150 2.49820 0.00024 0.00194 -0.00436 -0.00243 2.49577 D151 -0.72098 -0.00019 0.00128 -0.01986 -0.01858 -0.73956 D152 -1.73862 0.00015 0.00210 -0.00811 -0.00601 -1.74464 D153 1.32539 -0.00028 0.00145 -0.02361 -0.02217 1.30322 D154 3.13898 -0.00005 -0.00021 0.00857 0.00836 -3.13584 D155 -0.01300 0.00001 0.00005 0.00864 0.00870 -0.00430 D156 -0.00561 0.00000 -0.00004 0.01129 0.01125 0.00563 D157 3.12559 0.00007 0.00021 0.01136 0.01158 3.13717 D158 -0.02243 0.00006 0.00028 -0.00074 -0.00046 -0.02289 D159 3.12989 -0.00000 0.00001 -0.00081 -0.00080 3.12909 D160 3.12982 0.00003 0.00010 -0.00145 -0.00134 3.12848 D161 -0.00105 -0.00003 -0.00016 -0.00152 -0.00168 -0.00272 Item Value Threshold Converged? Maximum Force 0.006426 0.002500 NO RMS Force 0.000829 0.001667 YES Maximum Displacement 0.399309 0.010000 NO RMS Displacement 0.087813 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.407188 -0.767225 0.726086 2 15 0 2.305340 -2.529949 -0.531228 3 8 0 1.251750 -1.287625 -0.600102 4 8 0 -0.928991 -0.298436 -0.013834 5 8 0 3.608313 -1.909508 0.186686 6 8 0 0.057002 -2.100856 1.515610 7 8 0 2.700160 -2.776067 -2.040009 8 8 0 4.455092 -0.758613 -2.260889 9 8 0 -4.681328 3.238359 -1.844523 10 8 0 -2.744474 3.687244 -0.112579 11 8 0 4.187932 2.306801 -0.217092 12 8 0 6.818129 0.449701 -1.777031 13 8 0 5.363561 0.837797 2.838019 14 8 0 -3.659352 0.339965 -0.854081 15 8 0 5.389653 -0.697402 0.642815 16 8 0 1.126844 0.285246 1.479231 17 8 0 1.740785 -3.679933 0.213356 18 8 0 6.628814 2.438055 1.904438 19 8 0 -5.333801 0.742597 1.626851 20 8 0 -8.716638 -2.299694 1.183950 21 7 0 -5.977897 0.172581 -0.514703 22 7 0 -7.021207 -0.773007 1.348506 23 6 0 -1.793156 0.671825 0.627561 24 6 0 4.053215 -0.555761 0.171116 25 6 0 -4.902236 0.963961 -1.123667 26 6 0 -2.692286 1.294283 -0.417693 27 6 0 3.987544 0.099163 -1.220474 28 6 0 -4.802206 2.444217 -0.681526 29 6 0 -3.484678 2.490858 0.134709 30 6 0 4.753251 1.436621 -1.181317 31 6 0 6.201186 1.208802 -0.729221 32 6 0 6.247370 0.447709 0.604752 33 6 0 6.076060 1.369868 1.830638 34 6 0 -6.051128 0.089380 0.882517 35 6 0 -7.916374 -1.582648 0.609812 36 6 0 -6.801870 -0.599402 -1.313631 37 6 0 -7.743483 -1.435133 -0.828402 38 1 0 0.529128 -2.906028 1.168426 39 1 0 3.426378 -2.149593 -2.325919 40 1 0 5.434379 -0.757285 -2.225964 41 1 0 -3.949460 3.857923 -1.659428 42 1 0 -2.981683 4.340081 0.563954 43 1 0 3.250234 2.453389 -0.419495 44 1 0 7.753774 0.310987 -1.562045 45 1 0 5.093461 -0.065158 2.575431 46 1 0 -7.082610 -0.846112 2.358727 47 1 0 -1.180334 1.449642 1.093803 48 1 0 -2.399023 0.163471 1.383802 49 1 0 3.445495 0.025855 0.873531 50 1 0 -5.103161 0.957233 -2.199513 51 1 0 -2.086404 1.636122 -1.269431 52 1 0 2.936508 0.298978 -1.449539 53 1 0 -5.672586 2.748019 -0.089101 54 1 0 -3.696672 2.364098 1.197395 55 1 0 4.761306 1.870376 -2.190652 56 1 0 6.696201 2.175173 -0.589586 57 1 0 7.253791 0.021379 0.712269 58 1 0 -6.639408 -0.475695 -2.379267 59 1 0 -8.378373 -2.015767 -1.484463 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1882171 0.0364146 0.0340970 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5000.5930616875 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.21973811 A.U. after 13 cycles Convg = 0.2856D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.018126356 RMS 0.001306330 Step number 41 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.82D-01 RLast= 3.86D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00225 0.00246 0.00380 0.00404 0.00547 Eigenvalues --- 0.00737 0.00990 0.01027 0.01113 0.01174 Eigenvalues --- 0.01225 0.01329 0.01395 0.01403 0.01503 Eigenvalues --- 0.02046 0.02452 0.02532 0.02606 0.02641 Eigenvalues --- 0.02667 0.02744 0.02796 0.02835 0.03087 Eigenvalues --- 0.03287 0.03381 0.03437 0.03524 0.03731 Eigenvalues --- 0.04039 0.04368 0.04465 0.04652 0.04832 Eigenvalues --- 0.04924 0.05040 0.05212 0.05372 0.05445 Eigenvalues --- 0.05484 0.05517 0.05615 0.05742 0.05816 Eigenvalues --- 0.05883 0.06044 0.06062 0.06263 0.06404 Eigenvalues --- 0.06567 0.06740 0.07010 0.07223 0.07520 Eigenvalues --- 0.07609 0.07842 0.08193 0.08632 0.09120 Eigenvalues --- 0.10643 0.10977 0.11616 0.11650 0.12805 Eigenvalues --- 0.13412 0.13936 0.14735 0.15094 0.15570 Eigenvalues --- 0.15671 0.15739 0.15957 0.15998 0.16008 Eigenvalues --- 0.16035 0.16050 0.16120 0.16189 0.16411 Eigenvalues --- 0.16480 0.16534 0.16658 0.16910 0.17288 Eigenvalues --- 0.18010 0.18550 0.18761 0.19444 0.19793 Eigenvalues --- 0.20670 0.21383 0.21522 0.21953 0.22078 Eigenvalues --- 0.22414 0.23012 0.23417 0.23867 0.24558 Eigenvalues --- 0.24807 0.24866 0.25046 0.25423 0.25608 Eigenvalues --- 0.25913 0.26162 0.26663 0.26982 0.27598 Eigenvalues --- 0.27851 0.28092 0.29555 0.30500 0.33608 Eigenvalues --- 0.33639 0.33950 0.33985 0.34288 0.34328 Eigenvalues --- 0.34423 0.34435 0.34447 0.34499 0.34730 Eigenvalues --- 0.36110 0.37293 0.37412 0.37711 0.38321 Eigenvalues --- 0.38807 0.39262 0.41223 0.41344 0.41729 Eigenvalues --- 0.41903 0.42678 0.45647 0.48496 0.48695 Eigenvalues --- 0.49858 0.51140 0.51233 0.51312 0.51475 Eigenvalues --- 0.51805 0.51934 0.53309 0.54864 0.55371 Eigenvalues --- 0.57464 0.61029 0.61769 0.62597 0.65518 Eigenvalues --- 0.68273 0.73590 0.75065 0.78996 0.83043 Eigenvalues --- 0.84677 0.91924 0.92980 0.94265 0.94803 Eigenvalues --- 0.96309 0.97553 1.00462 1.02485 1.11998 Eigenvalues --- 1.251211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 < 0.490 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.53961 0.22732 0.04267 0.21545 -0.29204 DIIS coeff's: 0.10983 0.15715 Cosine: 0.707 > 0.560 Length: 1.440 GDIIS step was calculated using 7 of the last 41 vectors. Iteration 1 RMS(Cart)= 0.13069728 RMS(Int)= 0.00147869 Iteration 2 RMS(Cart)= 0.00583098 RMS(Int)= 0.00003103 Iteration 3 RMS(Cart)= 0.00000409 RMS(Int)= 0.00003099 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003099 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.12969 0.00364 0.00626 -0.00517 0.00110 3.13079 R2 3.01920 0.00021 0.00349 -0.00198 0.00151 3.02071 R3 3.00256 -0.00103 -0.00166 0.00302 0.00135 3.00391 R4 2.79834 -0.00015 -0.00267 0.00132 -0.00135 2.79700 R5 3.08099 0.00610 -0.00692 0.00875 0.00183 3.08282 R6 3.04597 -0.00072 0.00029 -0.00050 -0.00022 3.04576 R7 2.98366 -0.00142 0.00119 -0.00004 0.00115 2.98481 R8 2.80011 0.00008 0.00027 -0.00107 -0.00080 2.79930 R9 2.73819 -0.00010 -0.00150 0.00109 -0.00041 2.73778 R10 2.69298 0.00061 -0.00009 0.00164 0.00155 2.69453 R11 1.88191 0.00184 0.00229 -0.00198 0.00031 1.88221 R12 1.89124 -0.00178 -0.00540 0.00008 -0.00532 1.88592 R13 2.69698 -0.00043 -0.00252 0.00035 -0.00217 2.69481 R14 1.85176 0.00039 -0.00027 0.00085 0.00058 1.85235 R15 2.67103 0.00064 0.00174 -0.00018 0.00156 2.67259 R16 1.84551 0.00041 -0.00109 0.00080 -0.00029 1.84522 R17 2.69933 -0.00003 -0.00117 0.00078 -0.00039 2.69894 R18 1.83231 -0.00004 -0.00024 0.00004 -0.00020 1.83211 R19 2.67683 0.00017 0.00055 -0.00028 0.00027 2.67711 R20 1.83385 0.00018 -0.00011 0.00038 0.00027 1.83411 R21 2.70881 0.00044 0.00167 0.00017 0.00184 2.71065 R22 1.83303 -0.00004 0.00006 -0.00009 -0.00003 1.83299 R23 2.53925 -0.00118 -0.00110 -0.00013 -0.00123 2.53803 R24 1.84888 -0.00075 -0.00102 -0.00038 -0.00140 1.84747 R25 2.67702 -0.00015 -0.00083 0.00010 -0.00070 2.67632 R26 2.69667 0.00056 0.00174 0.00043 0.00221 2.69887 R27 2.69154 -0.00030 -0.00187 0.00102 -0.00083 2.69071 R28 2.70462 -0.00046 0.00010 -0.00118 -0.00107 2.70356 R29 2.27711 0.00019 0.00002 0.00015 0.00017 2.27728 R30 2.31079 0.00039 0.00047 0.00011 0.00057 2.31136 R31 2.30222 0.00010 0.00023 -0.00003 0.00019 2.30241 R32 2.77357 0.00039 0.00045 0.00060 0.00105 2.77461 R33 2.64866 -0.00081 -0.00245 0.00025 -0.00221 2.64645 R34 2.61382 -0.00007 0.00041 -0.00036 0.00005 2.61388 R35 2.60612 -0.00036 -0.00031 -0.00046 -0.00078 2.60534 R36 2.67415 -0.00039 -0.00100 0.00034 -0.00066 2.67350 R37 1.91755 -0.00036 -0.00070 -0.00009 -0.00079 1.91676 R38 2.85870 0.00033 0.00074 -0.00042 0.00032 2.85902 R39 2.06831 0.00012 0.00071 -0.00036 0.00035 2.06866 R40 2.06785 -0.00008 0.00014 -0.00007 0.00007 2.06791 R41 2.90905 0.00012 -0.00104 -0.00165 -0.00267 2.90638 R42 2.07094 -0.00051 0.00039 -0.00160 -0.00120 2.06974 R43 2.92551 -0.00025 -0.00226 0.00078 -0.00151 2.92400 R44 2.06825 0.00001 0.00012 -0.00005 0.00007 2.06831 R45 2.90602 -0.00027 -0.00065 -0.00031 -0.00095 2.90507 R46 2.07819 -0.00023 -0.00067 -0.00017 -0.00084 2.07734 R47 2.91326 -0.00012 0.00053 -0.00054 -0.00001 2.91325 R48 2.06756 -0.00016 -0.00026 0.00076 0.00050 2.06807 R49 2.93017 -0.00025 -0.00425 0.00255 -0.00175 2.92842 R50 2.07080 0.00032 0.00046 0.00069 0.00115 2.07195 R51 2.06172 -0.00028 -0.00051 -0.00030 -0.00081 2.06091 R52 2.89863 -0.00066 -0.00094 0.00020 -0.00077 2.89786 R53 2.07609 0.00002 -0.00022 0.00016 -0.00006 2.07603 R54 2.90359 -0.00009 -0.00062 0.00099 0.00035 2.90395 R55 2.06872 -0.00012 -0.00020 -0.00023 -0.00044 2.06828 R56 2.91687 -0.00012 0.00083 -0.00078 0.00004 2.91691 R57 2.07543 -0.00011 -0.00008 -0.00002 -0.00010 2.07534 R58 2.75156 -0.00068 -0.00123 -0.00041 -0.00164 2.74992 R59 2.54975 -0.00002 -0.00007 0.00021 0.00015 2.54990 R60 2.05040 -0.00033 -0.00081 -0.00010 -0.00090 2.04949 R61 2.04461 -0.00026 -0.00056 -0.00009 -0.00065 2.04396 A1 1.71917 -0.00347 -0.00581 0.00038 -0.00541 1.71376 A2 1.81992 0.00663 0.00393 0.00043 0.00443 1.82435 A3 1.96358 -0.00129 -0.00174 0.00343 0.00177 1.96535 A4 1.86720 -0.00079 -0.00375 0.00103 -0.00275 1.86445 A5 2.01910 -0.00042 -0.00166 -0.00041 -0.00207 2.01703 A6 2.03862 -0.00044 0.00723 -0.00404 0.00320 2.04182 A7 1.82130 0.00348 0.00419 0.00931 0.01347 1.83477 A8 1.81317 -0.00216 0.00275 -0.00592 -0.00318 1.80999 A9 1.94592 0.00187 0.00346 -0.00406 -0.00066 1.94526 A10 1.85822 -0.00022 -0.00325 -0.00146 -0.00467 1.85354 A11 1.96375 -0.00093 -0.00152 0.00159 0.00010 1.96384 A12 2.04259 -0.00158 -0.00463 0.00112 -0.00347 2.03912 A13 2.13547 0.01813 0.03592 -0.00077 0.03516 2.17063 A14 2.08317 0.00126 -0.00055 0.00226 0.00171 2.08488 A15 2.23086 0.00372 0.00026 0.00707 0.00732 2.23818 A16 1.98330 0.00130 -0.00165 0.00143 -0.00022 1.98309 A17 1.93572 -0.00016 0.00483 -0.00225 0.00258 1.93829 A18 1.87612 0.00014 -0.00017 0.00240 0.00223 1.87834 A19 1.83857 0.00012 -0.00002 0.00012 0.00009 1.83866 A20 1.89268 -0.00034 -0.00191 0.00102 -0.00089 1.89179 A21 1.91394 -0.00004 -0.00182 0.00078 -0.00104 1.91290 A22 1.90590 -0.00021 0.00015 -0.00138 -0.00123 1.90467 A23 1.88664 0.00010 0.00133 -0.00147 -0.00014 1.88650 A24 1.93713 0.00041 0.00079 0.00057 0.00170 1.93883 A25 2.06456 -0.00014 -0.00319 -0.00118 -0.00431 2.06026 A26 2.07591 0.00045 0.00145 0.00105 0.00251 2.07842 A27 2.09194 -0.00027 -0.00138 -0.00023 -0.00159 2.09035 A28 2.10777 -0.00018 -0.00026 -0.00046 -0.00070 2.10707 A29 2.24767 -0.00007 -0.00061 0.00005 -0.00052 2.24715 A30 2.00867 0.00003 0.00004 0.00026 0.00033 2.00900 A31 2.02661 0.00005 0.00062 -0.00034 0.00031 2.02692 A32 1.90091 -0.00089 -0.00128 -0.00163 -0.00291 1.89800 A33 1.90763 0.00025 0.00192 -0.00141 0.00051 1.90814 A34 1.90186 0.00042 0.00071 0.00142 0.00213 1.90399 A35 1.91210 0.00060 0.00050 0.00158 0.00208 1.91418 A36 1.91728 -0.00021 -0.00118 -0.00042 -0.00160 1.91568 A37 1.92384 -0.00017 -0.00066 0.00042 -0.00024 1.92360 A38 1.76690 -0.00051 -0.00407 0.00552 0.00142 1.76832 A39 1.98309 0.00094 -0.00134 0.00069 -0.00066 1.98243 A40 1.90078 -0.00070 0.00203 -0.00391 -0.00187 1.89891 A41 1.96245 -0.00014 -0.00178 0.00080 -0.00091 1.96154 A42 1.93997 0.00016 0.00068 -0.00120 -0.00054 1.93943 A43 1.90706 0.00019 0.00399 -0.00167 0.00233 1.90939 A44 1.90344 0.00035 0.00273 0.00089 0.00357 1.90701 A45 1.88613 -0.00053 -0.00259 -0.00062 -0.00309 1.88304 A46 1.92349 0.00014 0.00182 -0.00179 -0.00000 1.92348 A47 2.03132 0.00024 0.00108 0.00161 0.00263 2.03395 A48 1.84418 -0.00028 -0.00178 -0.00076 -0.00252 1.84166 A49 1.87390 0.00010 -0.00114 0.00047 -0.00068 1.87321 A50 1.91656 0.00029 0.00122 -0.00150 -0.00032 1.91624 A51 1.85565 -0.00030 -0.00146 -0.00038 -0.00168 1.85397 A52 1.92239 -0.00016 -0.00255 0.00103 -0.00156 1.92082 A53 1.95868 0.00026 0.00176 0.00019 0.00186 1.96054 A54 1.91303 -0.00026 -0.00133 0.00065 -0.00065 1.91238 A55 1.89677 0.00017 0.00228 0.00002 0.00229 1.89906 A56 1.97069 0.00011 -0.00299 0.00116 -0.00183 1.96886 A57 1.95760 -0.00009 -0.00023 0.00233 0.00209 1.95968 A58 1.84611 0.00011 0.00093 0.00138 0.00231 1.84842 A59 1.90175 0.00002 0.00212 -0.00446 -0.00230 1.89944 A60 1.88382 -0.00003 0.00005 -0.00042 -0.00037 1.88345 A61 1.90076 -0.00012 0.00014 0.00010 0.00023 1.90099 A62 1.88363 -0.00042 -0.00698 -0.00113 -0.00811 1.87551 A63 1.92151 -0.00017 -0.00369 0.00244 -0.00127 1.92024 A64 1.93584 0.00027 0.00322 0.00041 0.00363 1.93947 A65 1.80699 0.00052 0.00319 -0.00162 0.00164 1.80864 A66 1.94783 -0.00010 0.00321 0.00008 0.00326 1.95109 A67 1.96272 -0.00011 0.00054 -0.00030 0.00025 1.96297 A68 1.89918 -0.00012 0.00304 0.00083 0.00382 1.90300 A69 1.95452 0.00007 -0.00227 0.00246 0.00018 1.95470 A70 1.94618 0.00003 0.00193 -0.00129 0.00066 1.94684 A71 1.79808 -0.00004 -0.00053 -0.00170 -0.00212 1.79596 A72 1.93864 0.00008 -0.00093 -0.00126 -0.00219 1.93645 A73 1.92212 -0.00002 -0.00143 0.00093 -0.00055 1.92157 A74 1.93052 -0.00004 -0.00053 0.00040 -0.00013 1.93039 A75 1.84143 0.00023 0.00362 -0.00197 0.00166 1.84308 A76 1.96683 -0.00014 -0.00051 -0.00048 -0.00100 1.96584 A77 1.92569 -0.00017 -0.00179 0.00084 -0.00095 1.92474 A78 1.89952 0.00020 0.00018 0.00054 0.00072 1.90024 A79 1.89917 -0.00009 -0.00099 0.00066 -0.00034 1.89883 A80 1.84365 -0.00047 -0.00357 0.00014 -0.00343 1.84022 A81 1.93839 0.00031 -0.00098 0.00195 0.00096 1.93934 A82 1.94561 -0.00001 0.00044 -0.00164 -0.00121 1.94440 A83 1.93674 0.00006 0.00228 0.00012 0.00241 1.93914 A84 1.91063 0.00006 0.00115 0.00023 0.00140 1.91203 A85 1.88907 0.00003 0.00067 -0.00078 -0.00010 1.88897 A86 1.98383 0.00028 0.00081 0.00262 0.00343 1.98726 A87 1.97182 -0.00036 -0.00138 -0.00316 -0.00454 1.96729 A88 1.80903 -0.00009 -0.00117 0.00183 0.00066 1.80968 A89 1.97170 0.00004 0.00091 -0.00267 -0.00176 1.96993 A90 1.88054 0.00007 0.00089 0.00022 0.00110 1.88164 A91 1.82954 0.00005 -0.00020 0.00174 0.00154 1.83108 A92 2.15117 0.00006 -0.00022 0.00013 -0.00007 2.15110 A93 2.00171 -0.00034 -0.00126 -0.00038 -0.00162 2.00009 A94 2.12626 0.00032 0.00229 -0.00005 0.00225 2.12851 A95 2.14652 0.00005 0.00017 0.00043 0.00060 2.14712 A96 2.14242 -0.00029 -0.00075 -0.00084 -0.00159 2.14084 A97 1.99403 0.00025 0.00070 0.00031 0.00101 1.99504 A98 2.10165 -0.00004 -0.00002 -0.00010 -0.00012 2.10153 A99 2.21820 -0.00001 -0.00032 0.00032 -0.00000 2.21820 A100 1.96333 0.00006 0.00033 -0.00022 0.00012 1.96346 A101 2.15761 -0.00001 -0.00047 0.00035 -0.00011 2.15750 A102 1.99814 0.00004 0.00061 -0.00024 0.00036 1.99849 A103 2.12741 -0.00004 -0.00013 -0.00010 -0.00024 2.12716 A104 2.09536 -0.00005 -0.00005 0.00006 0.00003 2.09539 A105 2.06563 0.00008 0.00061 -0.00003 0.00057 2.06620 A106 2.12215 -0.00003 -0.00055 -0.00003 -0.00058 2.12157 D1 -2.57400 -0.00071 0.05846 -0.00745 0.05098 -2.52302 D2 -0.65335 -0.00101 0.05353 -0.00613 0.04741 -0.60595 D3 1.57233 0.00238 0.06447 -0.00870 0.05580 1.62812 D4 -2.74928 0.00329 -0.03687 0.01408 -0.02282 -2.77210 D5 1.65180 -0.00237 -0.03815 0.01321 -0.02491 1.62689 D6 -0.65333 -0.00067 -0.04333 0.01824 -0.02509 -0.67842 D7 0.17790 0.00188 0.04571 -0.01656 0.02911 0.20701 D8 1.98817 0.00031 0.03956 -0.01564 0.02390 2.01207 D9 -2.00066 -0.00140 0.03974 -0.01870 0.02111 -1.97955 D10 -1.32639 0.00068 -0.10848 0.03541 -0.07310 -1.39948 D11 3.01271 0.00044 -0.10748 0.03580 -0.07170 2.94101 D12 0.79777 0.00273 -0.10583 0.04090 -0.06489 0.73288 D13 -0.49191 0.00118 -0.01239 -0.00400 -0.01637 -0.50828 D14 1.41940 0.00011 -0.00889 -0.00735 -0.01625 1.40316 D15 -2.60425 -0.00279 -0.01841 -0.00588 -0.02431 -2.62855 D16 1.45389 0.00104 0.03279 0.00396 0.03673 1.49061 D17 -0.46315 -0.00186 0.02830 -0.00341 0.02484 -0.43831 D18 -2.67632 0.00078 0.03634 -0.00514 0.03127 -2.64505 D19 2.80735 0.00045 0.00837 0.00589 0.01426 2.82161 D20 0.71886 0.00011 0.00739 0.00578 0.01317 0.73203 D21 -1.38449 -0.00009 0.00659 0.00526 0.01185 -1.37264 D22 -2.87899 0.00007 -0.01208 0.02149 0.00940 -2.86959 D23 -0.77108 0.00004 -0.01740 0.02626 0.00888 -0.76221 D24 1.35887 0.00041 -0.01167 0.02173 0.01006 1.36893 D25 -1.35127 0.00007 0.00300 -0.00927 -0.00628 -1.35755 D26 0.80558 0.00011 0.00335 -0.01249 -0.00914 0.79645 D27 2.87545 -0.00002 0.00397 -0.01025 -0.00628 2.86917 D28 -2.32420 -0.00030 -0.04953 0.00403 -0.04551 -2.36971 D29 -0.36338 0.00000 -0.05123 0.00275 -0.04847 -0.41185 D30 1.82030 -0.00007 -0.05090 0.00443 -0.04646 1.77383 D31 -2.66664 0.00003 0.03375 -0.00600 0.02779 -2.63885 D32 1.64046 0.00011 0.03384 -0.00578 0.02801 1.66848 D33 -0.52231 0.00006 0.03595 -0.00786 0.02810 -0.49421 D34 -1.00487 0.00017 -0.04613 0.04780 0.00166 -1.00321 D35 -3.08731 0.00026 -0.04585 0.04774 0.00189 -3.08543 D36 1.12582 0.00030 -0.04665 0.04844 0.00180 1.12762 D37 3.09557 -0.00007 -0.00434 -0.00119 -0.00552 3.09005 D38 -1.08635 -0.00011 -0.00429 0.00011 -0.00420 -1.09054 D39 1.02179 0.00014 -0.00382 -0.00068 -0.00449 1.01729 D40 -3.04105 -0.00063 -0.02028 0.00520 -0.01508 -3.05613 D41 0.00531 -0.00005 -0.00988 0.00176 -0.00812 -0.00282 D42 -2.33936 -0.00012 -0.00253 0.00687 0.00432 -2.33504 D43 -0.11593 0.00005 -0.00111 0.00905 0.00791 -0.10802 D44 1.92682 -0.00006 -0.00298 0.00827 0.00530 1.93212 D45 2.51750 0.00020 0.00215 -0.00267 -0.00048 2.51702 D46 0.39471 -0.00010 0.00021 -0.00182 -0.00153 0.39319 D47 -1.65727 -0.00005 -0.00032 -0.00218 -0.00249 -1.65976 D48 3.00046 0.00073 0.00163 0.00679 0.00843 3.00888 D49 0.87806 -0.00002 0.00655 0.00223 0.00879 0.88685 D50 -1.26623 -0.00027 0.00209 0.00471 0.00681 -1.25942 D51 -0.81147 0.00021 -0.00399 0.00723 0.00323 -0.80824 D52 1.46509 0.00019 -0.00323 0.00288 -0.00036 1.46473 D53 -2.84780 0.00004 -0.00473 0.00456 -0.00018 -2.84799 D54 1.16301 -0.00015 0.00239 0.00532 0.00775 1.17076 D55 -0.97546 0.00010 0.00282 0.00427 0.00705 -0.96841 D56 -3.05279 0.00004 0.00492 0.00326 0.00817 -3.04462 D57 -1.84778 -0.00015 0.00363 0.00225 0.00593 -1.84185 D58 2.29694 0.00010 0.00407 0.00120 0.00523 2.30217 D59 0.21960 0.00004 0.00617 0.00019 0.00636 0.22596 D60 0.11903 -0.00032 -0.01442 0.00501 -0.00940 0.10962 D61 -3.04449 -0.00002 -0.00718 -0.00066 -0.00784 -3.05233 D62 3.12859 -0.00032 -0.01576 0.00812 -0.00763 3.12096 D63 -0.03493 -0.00003 -0.00852 0.00245 -0.00607 -0.04099 D64 3.04739 0.00007 0.00638 -0.00032 0.00607 3.05346 D65 -0.10333 0.00011 0.00677 0.00034 0.00712 -0.09620 D66 0.03903 0.00003 0.00754 -0.00356 0.00398 0.04301 D67 -3.11168 0.00006 0.00793 -0.00290 0.00503 -3.10665 D68 3.13970 0.00027 0.00813 -0.00433 0.00380 -3.13969 D69 0.01997 -0.00003 0.00091 0.00130 0.00221 0.02218 D70 -0.02634 0.00036 0.01624 -0.00539 0.01085 -0.01549 D71 3.13712 0.00006 0.00901 0.00025 0.00926 -3.13681 D72 3.13601 0.00003 0.00571 -0.00348 0.00223 3.13824 D73 -0.00547 0.00009 0.00733 -0.00371 0.00362 -0.00185 D74 0.01907 -0.00006 -0.00247 -0.00242 -0.00488 0.01419 D75 -3.12241 -0.00001 -0.00084 -0.00265 -0.00349 -3.12589 D76 1.24025 -0.00030 -0.02712 0.00699 -0.02019 1.22006 D77 -2.98301 -0.00031 -0.02704 0.00565 -0.02134 -3.00435 D78 -0.87380 -0.00011 -0.02391 0.00625 -0.01765 -0.89145 D79 -2.95722 -0.00018 -0.02526 0.00523 -0.02009 -2.97731 D80 -0.89731 -0.00020 -0.02517 0.00389 -0.02123 -0.91854 D81 1.21191 0.00001 -0.02205 0.00449 -0.01755 1.19437 D82 -0.84151 -0.00014 -0.02651 0.00649 -0.02008 -0.86159 D83 1.21841 -0.00016 -0.02642 0.00515 -0.02122 1.19719 D84 -2.95556 0.00005 -0.02330 0.00575 -0.01754 -2.97309 D85 -0.75134 -0.00023 0.00121 -0.01570 -0.01450 -0.76584 D86 -2.93874 -0.00020 0.00205 -0.01618 -0.01415 -2.95289 D87 1.28287 -0.00005 0.00068 -0.01362 -0.01295 1.26993 D88 1.24270 -0.00035 -0.00602 -0.00771 -0.01373 1.22897 D89 -0.94470 -0.00033 -0.00518 -0.00819 -0.01338 -0.95808 D90 -3.00627 -0.00017 -0.00655 -0.00562 -0.01218 -3.01845 D91 -2.87782 -0.00011 -0.00344 -0.00992 -0.01335 -2.89116 D92 1.21797 -0.00009 -0.00261 -0.01040 -0.01300 1.20497 D93 -0.84360 0.00007 -0.00397 -0.00783 -0.01179 -0.85540 D94 1.83200 -0.00014 -0.00473 -0.01049 -0.01520 1.81679 D95 -0.20473 -0.00002 0.00094 -0.01199 -0.01106 -0.21579 D96 -2.31988 -0.00015 -0.00341 -0.01069 -0.01408 -2.33395 D97 -2.30370 0.00006 -0.00243 -0.00867 -0.01109 -2.31478 D98 1.94276 0.00018 0.00325 -0.01017 -0.00695 1.93582 D99 -0.17238 0.00005 -0.00111 -0.00887 -0.00996 -0.18235 D100 -0.24255 -0.00008 -0.00487 -0.00829 -0.01317 -0.25573 D101 -2.27928 0.00005 0.00080 -0.00980 -0.00903 -2.28831 D102 1.88876 -0.00008 -0.00355 -0.00849 -0.01205 1.87671 D103 -2.57757 0.00023 0.00241 -0.00795 -0.00554 -2.58312 D104 -0.50070 0.00023 0.00091 -0.00562 -0.00471 -0.50541 D105 1.55676 0.00023 -0.00148 -0.00607 -0.00754 1.54922 D106 1.60992 -0.00008 0.00084 -0.00597 -0.00514 1.60478 D107 -2.59640 -0.00008 -0.00067 -0.00364 -0.00430 -2.60070 D108 -0.53894 -0.00008 -0.00306 -0.00410 -0.00713 -0.54607 D109 -0.50865 -0.00004 -0.00020 -0.00693 -0.00711 -0.51576 D110 1.56822 -0.00004 -0.00171 -0.00460 -0.00627 1.56195 D111 -2.65751 -0.00004 -0.00409 -0.00505 -0.00910 -2.66661 D112 3.05243 -0.00001 -0.00319 0.00770 0.00451 3.05694 D113 -1.19993 0.00014 -0.00015 0.00603 0.00589 -1.19404 D114 0.88272 0.00006 -0.00231 0.00767 0.00536 0.88808 D115 -1.03575 0.00008 -0.00563 0.00753 0.00190 -1.03384 D116 0.99507 0.00023 -0.00258 0.00586 0.00328 0.99836 D117 3.07773 0.00015 -0.00475 0.00750 0.00275 3.08048 D118 1.01513 -0.00001 -0.00429 0.00457 0.00029 1.01541 D119 3.04595 0.00014 -0.00124 0.00290 0.00167 3.04761 D120 -1.15458 0.00006 -0.00341 0.00454 0.00113 -1.15345 D121 0.44516 0.00021 0.00983 0.01261 0.02245 0.46761 D122 -1.59280 0.00034 0.00761 0.01146 0.01909 -1.57371 D123 2.62135 0.00028 0.00963 0.01341 0.02303 2.64438 D124 2.45504 -0.00008 0.00183 0.01154 0.01341 2.46845 D125 0.41708 0.00006 -0.00039 0.01038 0.01005 0.42713 D126 -1.65196 -0.00001 0.00162 0.01234 0.01399 -1.63796 D127 -1.72306 0.00006 0.00802 0.01046 0.01849 -1.70457 D128 2.52216 0.00020 0.00580 0.00931 0.01513 2.53729 D129 0.45313 0.00013 0.00781 0.01127 0.01908 0.47220 D130 -3.03424 0.00024 0.00459 0.00391 0.00850 -3.02574 D131 1.14660 0.00011 0.00671 0.00141 0.00812 1.15472 D132 -0.93735 -0.00000 0.00368 0.00216 0.00584 -0.93151 D133 1.16330 0.00025 0.00406 0.00414 0.00819 1.17149 D134 -0.93904 0.00012 0.00617 0.00164 0.00781 -0.93123 D135 -3.02300 0.00001 0.00314 0.00239 0.00553 -3.01746 D136 -0.91957 0.00016 0.00550 0.00257 0.00808 -0.91149 D137 -3.02191 0.00003 0.00762 0.00008 0.00770 -3.01421 D138 1.17732 -0.00008 0.00459 0.00083 0.00542 1.18275 D139 -1.22391 0.00018 0.00257 -0.00993 -0.00737 -1.23128 D140 2.78265 0.00040 0.00295 -0.00534 -0.00240 2.78026 D141 0.77020 0.00027 0.00214 -0.00612 -0.00398 0.76621 D142 0.82130 -0.00016 -0.00105 -0.00846 -0.00951 0.81179 D143 -1.45532 0.00006 -0.00068 -0.00387 -0.00454 -1.45986 D144 2.81541 -0.00007 -0.00148 -0.00465 -0.00613 2.80928 D145 2.91812 -0.00003 0.00221 -0.00860 -0.00640 2.91172 D146 0.64150 0.00019 0.00258 -0.00401 -0.00143 0.64007 D147 -1.37095 0.00006 0.00178 -0.00479 -0.00301 -1.37397 D148 0.21311 -0.00038 0.00980 -0.00572 0.00407 0.21718 D149 -3.02221 0.00017 0.01990 -0.00910 0.01079 -3.01142 D150 2.49577 -0.00028 0.01051 -0.00737 0.00315 2.49892 D151 -0.73956 0.00027 0.02062 -0.01075 0.00987 -0.72969 D152 -1.74464 -0.00014 0.01192 -0.00742 0.00451 -1.74013 D153 1.30322 0.00041 0.02203 -0.01080 0.01123 1.31445 D154 -3.13584 -0.00002 -0.00658 0.00225 -0.00434 -3.14018 D155 -0.00430 -0.00002 -0.00505 0.00301 -0.00205 -0.00635 D156 0.00563 -0.00008 -0.00834 0.00249 -0.00585 -0.00022 D157 3.13717 -0.00008 -0.00681 0.00325 -0.00356 3.13361 D158 -0.02289 0.00003 0.00167 0.00082 0.00249 -0.02039 D159 3.12909 0.00003 0.00009 0.00003 0.00012 3.12921 D160 3.12848 -0.00001 0.00125 0.00010 0.00136 3.12984 D161 -0.00272 -0.00001 -0.00033 -0.00068 -0.00101 -0.00373 Item Value Threshold Converged? Maximum Force 0.018126 0.002500 NO RMS Force 0.001306 0.001667 YES Maximum Displacement 0.436159 0.010000 NO RMS Displacement 0.130119 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.359142 -0.662282 0.833132 2 15 0 2.239006 -2.437313 -0.498375 3 8 0 1.222719 -1.161222 -0.489778 4 8 0 -0.965405 -0.187484 0.074634 5 8 0 3.603687 -1.892553 0.163898 6 8 0 -0.006486 -2.005557 1.600439 7 8 0 2.550293 -2.657464 -2.031159 8 8 0 4.401211 -0.737816 -2.300286 9 8 0 -4.748705 3.275759 -1.768104 10 8 0 -2.902069 3.754945 0.058592 11 8 0 4.368240 2.292345 -0.187356 12 8 0 6.832084 0.366663 -1.923906 13 8 0 5.638003 0.673954 2.771353 14 8 0 -3.673683 0.401550 -0.820671 15 8 0 5.473499 -0.789013 0.542558 16 8 0 1.061034 0.384683 1.608971 17 8 0 1.669855 -3.588245 0.240378 18 8 0 6.914404 2.250967 1.814977 19 8 0 -5.437540 0.678091 1.626823 20 8 0 -8.715680 -2.443625 1.001564 21 7 0 -5.995949 0.144511 -0.547482 22 7 0 -7.071042 -0.874922 1.257090 23 6 0 -1.859975 0.750144 0.722352 24 6 0 4.123937 -0.565065 0.147695 25 6 0 -4.931138 0.987913 -1.104834 26 6 0 -2.752489 1.375065 -0.327338 27 6 0 4.021337 0.119347 -1.225792 28 6 0 -4.889961 2.457745 -0.623085 29 6 0 -3.603354 2.523780 0.238136 30 6 0 4.847268 1.420722 -1.196189 31 6 0 6.303266 1.117776 -0.822211 32 6 0 6.383006 0.313833 0.484989 33 6 0 6.318354 1.206100 1.742872 34 6 0 -6.112113 0.024947 0.843002 35 6 0 -7.916407 -1.692657 0.470837 36 6 0 -6.766233 -0.635784 -1.390721 37 6 0 -7.696575 -1.511209 -0.956168 38 1 0 0.488284 -2.803062 1.266893 39 1 0 3.301372 -2.073221 -2.332022 40 1 0 5.380532 -0.776172 -2.317277 41 1 0 -4.071785 3.938181 -1.530562 42 1 0 -3.167693 4.364049 0.764560 43 1 0 3.428927 2.482661 -0.340585 44 1 0 7.771265 0.185103 -1.763180 45 1 0 5.309348 -0.204581 2.495771 46 1 0 -7.168445 -0.967897 2.262416 47 1 0 -1.271644 1.529428 1.217248 48 1 0 -2.470426 0.214223 1.455572 49 1 0 3.588697 0.032919 0.893029 50 1 0 -5.105401 1.003754 -2.185260 51 1 0 -2.136432 1.762626 -1.151167 52 1 0 2.970282 0.370023 -1.399289 53 1 0 -5.788747 2.725138 -0.054891 54 1 0 -3.845308 2.349978 1.287244 55 1 0 4.826130 1.877885 -2.194914 56 1 0 6.847976 2.056472 -0.680639 57 1 0 7.371764 -0.162302 0.526725 58 1 0 -6.570577 -0.485110 -2.446777 59 1 0 -8.288630 -2.097049 -1.646212 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1912915 0.0356490 0.0335049 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 4980.5319456411 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.22000380 A.U. after 12 cycles Convg = 0.8352D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006708468 RMS 0.000636050 Step number 42 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.25D+00 RLast= 2.34D-01 DXMaxT set to 7.02D-01 Eigenvalues --- 0.00195 0.00250 0.00384 0.00407 0.00533 Eigenvalues --- 0.00718 0.00969 0.01024 0.01088 0.01122 Eigenvalues --- 0.01185 0.01326 0.01365 0.01445 0.01503 Eigenvalues --- 0.02042 0.02459 0.02477 0.02604 0.02645 Eigenvalues --- 0.02669 0.02746 0.02795 0.02823 0.03117 Eigenvalues --- 0.03230 0.03296 0.03426 0.03522 0.03715 Eigenvalues --- 0.03903 0.04361 0.04466 0.04714 0.04834 Eigenvalues --- 0.04919 0.05041 0.05208 0.05378 0.05463 Eigenvalues --- 0.05496 0.05525 0.05610 0.05716 0.05823 Eigenvalues --- 0.05888 0.06030 0.06100 0.06269 0.06376 Eigenvalues --- 0.06576 0.06750 0.07023 0.07218 0.07536 Eigenvalues --- 0.07610 0.07868 0.08195 0.08625 0.09067 Eigenvalues --- 0.10601 0.10981 0.11573 0.11628 0.12777 Eigenvalues --- 0.13557 0.13907 0.14716 0.15098 0.15571 Eigenvalues --- 0.15754 0.15758 0.15958 0.15998 0.16010 Eigenvalues --- 0.16034 0.16085 0.16157 0.16310 0.16333 Eigenvalues --- 0.16475 0.16538 0.16709 0.17163 0.17403 Eigenvalues --- 0.18057 0.18564 0.18862 0.19507 0.19906 Eigenvalues --- 0.20630 0.21365 0.21655 0.21974 0.22411 Eigenvalues --- 0.22497 0.23052 0.23492 0.23874 0.24525 Eigenvalues --- 0.24737 0.24860 0.25050 0.25421 0.25614 Eigenvalues --- 0.26118 0.26220 0.26617 0.27001 0.27615 Eigenvalues --- 0.27930 0.28115 0.29589 0.30478 0.33277 Eigenvalues --- 0.33640 0.33871 0.33961 0.34235 0.34292 Eigenvalues --- 0.34370 0.34427 0.34437 0.34450 0.34786 Eigenvalues --- 0.35345 0.36889 0.37429 0.37826 0.38259 Eigenvalues --- 0.38789 0.39336 0.41211 0.41460 0.41759 Eigenvalues --- 0.42027 0.42611 0.46294 0.48497 0.48845 Eigenvalues --- 0.50498 0.51153 0.51222 0.51405 0.51562 Eigenvalues --- 0.51799 0.52366 0.53395 0.55081 0.55384 Eigenvalues --- 0.57481 0.61028 0.61733 0.62855 0.65833 Eigenvalues --- 0.66854 0.72620 0.73941 0.78039 0.81919 Eigenvalues --- 0.84721 0.91977 0.92947 0.94264 0.94855 Eigenvalues --- 0.96308 0.97461 1.00625 1.01991 1.11989 Eigenvalues --- 1.182831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.446 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.66845 0.15162 0.17992 Cosine: 0.994 > 0.840 Length: 1.028 GDIIS step was calculated using 3 of the last 42 vectors. Iteration 1 RMS(Cart)= 0.25401742 RMS(Int)= 0.00631285 Iteration 2 RMS(Cart)= 0.02639539 RMS(Int)= 0.00006376 Iteration 3 RMS(Cart)= 0.00013342 RMS(Int)= 0.00002651 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002651 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.13079 0.00030 0.00167 -0.02025 -0.01858 3.11221 R2 3.02071 0.00004 0.00034 -0.00779 -0.00745 3.01327 R3 3.00391 -0.00090 -0.00171 0.00958 0.00787 3.01178 R4 2.79700 -0.00024 0.00003 0.00514 0.00517 2.80217 R5 3.08282 0.00145 -0.00381 0.02891 0.02510 3.10792 R6 3.04576 -0.00161 0.00025 -0.00272 -0.00247 3.04328 R7 2.98481 -0.00100 0.00001 -0.00156 -0.00156 2.98325 R8 2.79930 0.00041 0.00057 -0.00371 -0.00314 2.79617 R9 2.73778 -0.00058 -0.00025 0.00330 0.00306 2.74084 R10 2.69453 -0.00089 -0.00068 0.00706 0.00638 2.70091 R11 1.88221 0.00097 0.00091 -0.00669 -0.00579 1.87643 R12 1.88592 -0.00021 0.00105 -0.00215 -0.00110 1.88482 R13 2.69481 -0.00071 0.00047 -0.00213 -0.00166 2.69316 R14 1.85235 0.00010 -0.00041 0.00204 0.00164 1.85398 R15 2.67259 0.00042 -0.00007 -0.00244 -0.00251 2.67007 R16 1.84522 0.00039 -0.00024 0.00090 0.00065 1.84587 R17 2.69894 -0.00000 -0.00016 -0.00107 -0.00122 2.69772 R18 1.83211 -0.00012 -0.00009 0.00074 0.00065 1.83277 R19 2.67711 0.00021 0.00003 -0.00026 -0.00023 2.67688 R20 1.83411 0.00017 -0.00017 0.00146 0.00130 1.83541 R21 2.71065 0.00026 -0.00073 0.00305 0.00232 2.71297 R22 1.83299 0.00006 -0.00000 -0.00003 -0.00003 1.83296 R23 2.53803 -0.00046 0.00014 -0.00117 -0.00103 2.53700 R24 1.84747 -0.00010 0.00050 -0.00269 -0.00219 1.84529 R25 2.67632 -0.00006 0.00059 -0.00096 -0.00036 2.67597 R26 2.69887 0.00024 -0.00067 0.00087 0.00020 2.69908 R27 2.69071 -0.00055 -0.00029 0.00010 -0.00018 2.69053 R28 2.70356 0.00053 0.00051 -0.00220 -0.00168 2.70187 R29 2.27728 -0.00015 -0.00008 0.00113 0.00104 2.27832 R30 2.31136 0.00013 -0.00027 0.00095 0.00068 2.31204 R31 2.30241 0.00016 -0.00006 0.00009 0.00003 2.30244 R32 2.77461 0.00012 -0.00075 0.00067 -0.00008 2.77453 R33 2.64645 -0.00026 0.00064 -0.00132 -0.00068 2.64577 R34 2.61388 0.00001 0.00020 -0.00109 -0.00089 2.61299 R35 2.60534 0.00009 0.00041 -0.00244 -0.00203 2.60331 R36 2.67350 -0.00016 0.00002 0.00058 0.00060 2.67409 R37 1.91676 -0.00003 0.00024 -0.00114 -0.00090 1.91586 R38 2.85902 0.00020 -0.00009 0.00039 0.00030 2.85933 R39 2.06866 0.00004 0.00004 -0.00079 -0.00076 2.06790 R40 2.06791 0.00003 0.00007 -0.00085 -0.00078 2.06713 R41 2.90638 0.00036 0.00109 -0.00764 -0.00655 2.89983 R42 2.06974 0.00040 0.00054 -0.00291 -0.00238 2.06736 R43 2.92400 -0.00025 0.00009 0.00120 0.00129 2.92529 R44 2.06831 -0.00004 0.00006 -0.00004 0.00001 2.06832 R45 2.90507 -0.00009 0.00010 -0.00085 -0.00075 2.90432 R46 2.07734 -0.00007 0.00026 -0.00064 -0.00037 2.07697 R47 2.91325 -0.00007 0.00007 -0.00235 -0.00228 2.91097 R48 2.06807 0.00003 -0.00035 0.00134 0.00099 2.06906 R49 2.92842 -0.00054 -0.00018 0.00030 0.00010 2.92852 R50 2.07195 0.00010 -0.00049 0.00178 0.00130 2.07325 R51 2.06091 0.00003 0.00014 -0.00018 -0.00004 2.06087 R52 2.89786 -0.00019 -0.00033 0.00157 0.00122 2.89908 R53 2.07603 -0.00003 0.00002 0.00062 0.00064 2.07667 R54 2.90395 -0.00001 -0.00032 0.00280 0.00247 2.90642 R55 2.06828 -0.00004 0.00018 -0.00067 -0.00049 2.06779 R56 2.91691 0.00028 0.00034 -0.00232 -0.00198 2.91494 R57 2.07534 -0.00012 -0.00001 0.00002 0.00001 2.07534 R58 2.74992 -0.00012 0.00056 -0.00256 -0.00200 2.74792 R59 2.54990 -0.00004 -0.00017 0.00067 0.00050 2.55040 R60 2.04949 -0.00002 0.00029 -0.00136 -0.00107 2.04842 R61 2.04396 -0.00001 0.00022 -0.00116 -0.00093 2.04303 A1 1.71376 -0.00085 -0.00001 0.00755 0.00752 1.72128 A2 1.82435 0.00288 -0.00117 0.00492 0.00373 1.82807 A3 1.96535 -0.00177 -0.00138 0.00567 0.00429 1.96964 A4 1.86445 -0.00067 0.00239 0.00213 0.00449 1.86894 A5 2.01703 0.00006 0.00003 -0.00170 -0.00169 2.01533 A6 2.04182 0.00041 0.00004 -0.01432 -0.01427 2.02755 A7 1.83477 -0.00364 -0.00269 0.01889 0.01623 1.85100 A8 1.80999 -0.00027 0.00028 -0.01768 -0.01741 1.79257 A9 1.94526 0.00282 0.00037 -0.00742 -0.00704 1.93822 A10 1.85354 0.00259 0.00115 0.00202 0.00321 1.85675 A11 1.96384 -0.00104 -0.00080 -0.00229 -0.00309 1.96075 A12 2.03912 -0.00076 0.00135 0.00725 0.00854 2.04766 A13 2.17063 0.00671 -0.00369 -0.02166 -0.02535 2.14528 A14 2.08488 -0.00038 -0.00038 0.00828 0.00790 2.09278 A15 2.23818 -0.00139 -0.00364 0.02364 0.01999 2.25817 A16 1.98309 0.00060 0.00168 0.00262 0.00430 1.98739 A17 1.93829 0.00073 -0.00118 -0.00343 -0.00460 1.93369 A18 1.87834 -0.00030 -0.00044 -0.00307 -0.00351 1.87483 A19 1.83866 0.00004 0.00091 -0.00458 -0.00367 1.83499 A20 1.89179 -0.00016 -0.00034 0.00048 0.00014 1.89193 A21 1.91290 0.00008 0.00017 0.00437 0.00453 1.91743 A22 1.90467 0.00005 0.00044 -0.00057 -0.00013 1.90455 A23 1.88650 0.00014 0.00030 -0.00219 -0.00190 1.88460 A24 1.93883 -0.00012 -0.00132 0.00349 0.00222 1.94105 A25 2.06026 0.00014 0.00141 0.00050 0.00172 2.06198 A26 2.07842 0.00019 -0.00081 0.00199 0.00118 2.07960 A27 2.09035 -0.00016 0.00024 -0.00000 0.00024 2.09059 A28 2.10707 -0.00003 0.00024 -0.00072 -0.00051 2.10657 A29 2.24715 -0.00001 0.00023 -0.00089 -0.00068 2.24647 A30 2.00900 -0.00003 -0.00026 0.00142 0.00116 2.01016 A31 2.02692 0.00004 0.00001 -0.00055 -0.00053 2.02639 A32 1.89800 0.00004 0.00079 -0.00267 -0.00189 1.89611 A33 1.90814 -0.00011 0.00039 -0.00233 -0.00193 1.90621 A34 1.90399 0.00008 -0.00033 -0.00138 -0.00172 1.90227 A35 1.91418 0.00010 -0.00092 0.00732 0.00640 1.92058 A36 1.91568 -0.00006 0.00026 -0.00128 -0.00103 1.91465 A37 1.92360 -0.00005 -0.00017 0.00024 0.00007 1.92368 A38 1.76832 -0.00020 -0.00138 0.00221 0.00088 1.76920 A39 1.98243 0.00116 -0.00154 0.00309 0.00160 1.98402 A40 1.89891 -0.00089 0.00117 -0.00629 -0.00514 1.89378 A41 1.96154 -0.00019 0.00048 0.00050 0.00088 1.96242 A42 1.93943 0.00017 0.00104 -0.00097 0.00010 1.93953 A43 1.90939 -0.00008 0.00019 0.00119 0.00139 1.91078 A44 1.90701 0.00002 -0.00095 0.00060 -0.00035 1.90666 A45 1.88304 -0.00000 0.00054 -0.00248 -0.00191 1.88113 A46 1.92348 -0.00000 0.00057 -0.00111 -0.00054 1.92294 A47 2.03395 -0.00002 -0.00077 0.00313 0.00235 2.03630 A48 1.84166 -0.00003 0.00074 0.00010 0.00084 1.84250 A49 1.87321 0.00003 -0.00005 -0.00036 -0.00042 1.87279 A50 1.91624 0.00022 0.00078 -0.00349 -0.00271 1.91353 A51 1.85397 -0.00009 -0.00039 -0.00054 -0.00091 1.85306 A52 1.92082 -0.00009 0.00059 -0.00135 -0.00076 1.92006 A53 1.96054 -0.00008 -0.00021 0.00091 0.00069 1.96122 A54 1.91238 -0.00000 -0.00013 0.00079 0.00066 1.91304 A55 1.89906 0.00004 -0.00064 0.00364 0.00300 1.90206 A56 1.96886 0.00000 -0.00010 -0.00002 -0.00009 1.96877 A57 1.95968 -0.00039 -0.00062 0.00410 0.00350 1.96318 A58 1.84842 0.00017 -0.00096 0.00368 0.00269 1.85111 A59 1.89944 0.00031 0.00219 -0.01197 -0.00988 1.88956 A60 1.88345 -0.00002 -0.00008 -0.00002 -0.00006 1.88339 A61 1.90099 -0.00008 -0.00055 0.00489 0.00436 1.90535 A62 1.87551 -0.00003 0.00136 -0.00205 -0.00070 1.87481 A63 1.92024 -0.00026 0.00023 -0.00287 -0.00265 1.91759 A64 1.93947 0.00007 -0.00080 0.00482 0.00402 1.94349 A65 1.80864 0.00015 -0.00018 -0.00056 -0.00073 1.80790 A66 1.95109 0.00003 -0.00075 0.00234 0.00158 1.95267 A67 1.96297 0.00003 0.00025 -0.00214 -0.00189 1.96108 A68 1.90300 -0.00001 -0.00031 0.00048 0.00016 1.90316 A69 1.95470 -0.00020 -0.00026 0.00016 -0.00011 1.95459 A70 1.94684 0.00005 0.00040 0.00070 0.00110 1.94794 A71 1.79596 0.00006 0.00014 -0.00039 -0.00024 1.79572 A72 1.93645 0.00004 0.00045 -0.00237 -0.00192 1.93452 A73 1.92157 0.00005 -0.00043 0.00127 0.00083 1.92240 A74 1.93039 0.00012 -0.00022 0.00460 0.00440 1.93479 A75 1.84308 0.00022 -0.00029 -0.00223 -0.00250 1.84059 A76 1.96584 -0.00016 0.00031 -0.00218 -0.00190 1.96394 A77 1.92474 -0.00027 0.00017 -0.00353 -0.00348 1.92126 A78 1.90024 0.00014 -0.00012 0.00137 0.00129 1.90154 A79 1.89883 -0.00005 0.00016 0.00173 0.00193 1.90077 A80 1.84022 -0.00024 0.00055 -0.00020 0.00040 1.84062 A81 1.93934 0.00004 -0.00006 0.00263 0.00260 1.94194 A82 1.94440 0.00011 0.00058 -0.00329 -0.00273 1.94166 A83 1.93914 0.00018 -0.00061 0.00045 -0.00030 1.93884 A84 1.91203 -0.00003 -0.00073 0.00426 0.00358 1.91561 A85 1.88897 -0.00006 0.00024 -0.00366 -0.00336 1.88561 A86 1.98726 -0.00012 -0.00100 0.00919 0.00807 1.99533 A87 1.96729 0.00002 0.00116 -0.00213 -0.00091 1.96638 A88 1.80968 -0.00000 -0.00082 0.00465 0.00387 1.81355 A89 1.96993 0.00019 0.00107 -0.00873 -0.00762 1.96231 A90 1.88164 0.00001 0.00007 -0.00318 -0.00311 1.87853 A91 1.83108 -0.00012 -0.00072 0.00063 -0.00013 1.83095 A92 2.15110 0.00005 0.00020 -0.00095 -0.00075 2.15035 A93 2.00009 -0.00001 0.00025 0.00305 0.00330 2.00339 A94 2.12851 -0.00003 -0.00040 -0.00187 -0.00227 2.12624 A95 2.14712 -0.00008 -0.00015 0.00016 0.00002 2.14713 A96 2.14084 0.00007 0.00062 -0.00172 -0.00109 2.13974 A97 1.99504 0.00002 -0.00045 0.00160 0.00114 1.99618 A98 2.10153 0.00003 0.00006 -0.00052 -0.00045 2.10108 A99 2.21820 -0.00005 -0.00006 0.00022 0.00017 2.21837 A100 1.96346 0.00002 -0.00001 0.00030 0.00028 1.96374 A101 2.15750 0.00003 -0.00003 0.00019 0.00015 2.15765 A102 1.99849 -0.00000 -0.00013 0.00105 0.00093 1.99942 A103 2.12716 -0.00003 0.00015 -0.00123 -0.00107 2.12610 A104 2.09539 -0.00003 -0.00002 -0.00003 -0.00007 2.09532 A105 2.06620 0.00003 -0.00014 0.00069 0.00056 2.06676 A106 2.12157 -0.00000 0.00016 -0.00065 -0.00048 2.12108 D1 -2.52302 -0.00102 -0.01122 -0.04397 -0.05519 -2.57821 D2 -0.60595 -0.00130 -0.00898 -0.03803 -0.04698 -0.65293 D3 1.62812 0.00016 -0.01066 -0.04884 -0.05952 1.56860 D4 -2.77210 0.00206 0.00264 0.05423 0.05689 -2.71521 D5 1.62689 -0.00055 0.00331 0.04567 0.04896 1.67585 D6 -0.67842 -0.00056 0.00101 0.06505 0.06606 -0.61236 D7 0.20701 -0.00030 -0.01745 -0.08403 -0.10149 0.10552 D8 2.01207 -0.00038 -0.01709 -0.07318 -0.09027 1.92180 D9 -1.97955 -0.00058 -0.01473 -0.08573 -0.10045 -2.08000 D10 -1.39948 0.00251 0.03300 0.16160 0.19457 -1.20492 D11 2.94101 0.00111 0.03263 0.15926 0.19199 3.13300 D12 0.73288 0.00055 0.03056 0.16659 0.19708 0.92996 D13 -0.50828 0.00111 0.00780 -0.00697 0.00081 -0.50747 D14 1.40316 0.00035 0.00746 -0.01821 -0.01073 1.39243 D15 -2.62855 0.00062 0.00953 -0.00890 0.00062 -2.62794 D16 1.49061 -0.00214 -0.00281 0.00739 0.00459 1.49520 D17 -0.43831 0.00103 -0.00037 -0.00713 -0.00748 -0.44579 D18 -2.64505 0.00080 -0.00128 -0.01109 -0.01240 -2.65745 D19 2.82161 0.00016 -0.00518 0.02324 0.01806 2.83967 D20 0.73203 0.00008 -0.00476 0.01733 0.01257 0.74460 D21 -1.37264 0.00017 -0.00459 0.01929 0.01470 -1.35794 D22 -2.86959 -0.00011 -0.01398 0.07141 0.05747 -2.81212 D23 -0.76221 0.00011 -0.01501 0.07491 0.05986 -0.70235 D24 1.36893 0.00015 -0.01495 0.07394 0.05898 1.42792 D25 -1.35755 0.00001 0.00513 -0.05339 -0.04820 -1.40576 D26 0.79645 0.00013 0.00748 -0.06614 -0.05871 0.73774 D27 2.86917 -0.00007 0.00588 -0.05565 -0.04977 2.81940 D28 -2.36971 0.00000 -0.00308 0.01311 0.01003 -2.35969 D29 -0.41185 0.00004 -0.00246 0.00997 0.00752 -0.40433 D30 1.77383 -0.00006 -0.00254 0.00857 0.00603 1.77986 D31 -2.63885 -0.00004 0.00358 -0.02912 -0.02554 -2.66439 D32 1.66848 0.00000 0.00373 -0.02902 -0.02529 1.64319 D33 -0.49421 0.00005 0.00420 -0.03133 -0.02713 -0.52134 D34 -1.00321 -0.00004 -0.01207 0.17309 0.16096 -0.84225 D35 -3.08543 0.00010 -0.01198 0.17617 0.16425 -2.92117 D36 1.12762 0.00011 -0.01216 0.17666 0.16450 1.29212 D37 3.09005 -0.00009 0.00065 -0.00101 -0.00030 3.08975 D38 -1.09054 -0.00000 0.00022 0.00085 0.00100 -1.08954 D39 1.01729 0.00002 0.00089 -0.00426 -0.00337 1.01393 D40 -3.05613 0.00005 -0.00028 0.00586 0.00558 -3.05055 D41 -0.00282 0.00027 0.00037 0.00878 0.00916 0.00634 D42 -2.33504 -0.00007 -0.00741 0.01610 0.00869 -2.32635 D43 -0.10802 -0.00008 -0.00864 0.01873 0.01009 -0.09793 D44 1.93212 -0.00005 -0.00808 0.01626 0.00818 1.94031 D45 2.51702 -0.00002 0.00695 -0.01353 -0.00658 2.51043 D46 0.39319 0.00001 0.00699 -0.01233 -0.00534 0.38785 D47 -1.65976 0.00006 0.00766 -0.01564 -0.00798 -1.66774 D48 3.00888 0.00093 -0.00675 0.00279 -0.00398 3.00491 D49 0.88685 -0.00023 -0.00433 -0.00246 -0.00684 0.88002 D50 -1.25942 -0.00012 -0.00571 -0.00366 -0.00937 -1.26879 D51 -0.80824 0.00008 -0.00166 0.03431 0.03268 -0.77556 D52 1.46473 0.00026 0.00004 0.02830 0.02835 1.49308 D53 -2.84799 0.00013 -0.00074 0.03069 0.02995 -2.81803 D54 1.17076 -0.00003 -0.00267 0.00242 -0.00025 1.17051 D55 -0.96841 -0.00003 -0.00207 0.00294 0.00087 -0.96754 D56 -3.04462 -0.00004 -0.00208 0.00147 -0.00060 -3.04522 D57 -1.84185 -0.00002 0.00005 -0.00856 -0.00850 -1.85035 D58 2.30217 -0.00002 0.00066 -0.00804 -0.00738 2.29479 D59 0.22596 -0.00003 0.00065 -0.00950 -0.00886 0.21710 D60 0.10962 -0.00018 0.00072 -0.00075 -0.00003 0.10959 D61 -3.05233 0.00004 0.00228 0.00130 0.00358 -3.04874 D62 3.12096 -0.00020 -0.00203 0.01040 0.00836 3.12932 D63 -0.04099 0.00003 -0.00047 0.01245 0.01198 -0.02902 D64 3.05346 0.00001 -0.00178 -0.00101 -0.00279 3.05067 D65 -0.09620 0.00003 -0.00228 0.00071 -0.00157 -0.09777 D66 0.04301 0.00000 0.00107 -0.01238 -0.01131 0.03170 D67 -3.10665 0.00002 0.00057 -0.01066 -0.01008 -3.11673 D68 -3.13969 0.00017 0.00113 0.00066 0.00178 -3.13790 D69 0.02218 -0.00005 -0.00041 -0.00141 -0.00183 0.02035 D70 -0.01549 0.00018 -0.00027 -0.00060 -0.00088 -0.01637 D71 -3.13681 -0.00004 -0.00182 -0.00267 -0.00449 -3.14130 D72 3.13824 0.00004 0.00066 -0.00956 -0.00890 3.12933 D73 -0.00185 0.00004 0.00068 -0.00943 -0.00875 -0.01060 D74 0.01419 0.00003 0.00208 -0.00831 -0.00624 0.00795 D75 -3.12589 0.00003 0.00210 -0.00818 -0.00608 -3.13198 D76 1.22006 0.00008 -0.00041 0.00934 0.00892 1.22898 D77 -3.00435 0.00007 -0.00051 0.00695 0.00644 -2.99791 D78 -0.89145 0.00006 -0.00155 0.01271 0.01116 -0.88028 D79 -2.97731 0.00003 -0.00001 0.00924 0.00922 -2.96809 D80 -0.91854 0.00001 -0.00011 0.00685 0.00674 -0.91180 D81 1.19437 0.00000 -0.00115 0.01261 0.01146 1.20583 D82 -0.86159 -0.00001 -0.00064 0.01339 0.01275 -0.84884 D83 1.19719 -0.00003 -0.00074 0.01099 0.01026 1.20745 D84 -2.97309 -0.00003 -0.00177 0.01676 0.01498 -2.95811 D85 -0.76584 -0.00064 0.00984 -0.03782 -0.02798 -0.79382 D86 -2.95289 -0.00038 0.00905 -0.03408 -0.02502 -2.97790 D87 1.26993 -0.00044 0.00855 -0.03333 -0.02477 1.24516 D88 1.22897 -0.00026 0.00741 -0.03268 -0.02524 1.20372 D89 -0.95808 0.00000 0.00663 -0.02893 -0.02228 -0.98036 D90 -3.01845 -0.00006 0.00613 -0.02818 -0.02203 -3.04048 D91 -2.89116 -0.00024 0.00924 -0.03270 -0.02347 -2.91464 D92 1.20497 0.00003 0.00846 -0.02896 -0.02051 1.18446 D93 -0.85540 -0.00004 0.00796 -0.02821 -0.02026 -0.87566 D94 1.81679 -0.00017 0.00739 -0.02156 -0.01416 1.80263 D95 -0.21579 0.00007 0.00663 -0.01716 -0.01053 -0.22632 D96 -2.33395 -0.00008 0.00683 -0.01548 -0.00864 -2.34259 D97 -2.31478 -0.00015 0.00602 -0.02053 -0.01451 -2.32929 D98 1.93582 0.00008 0.00527 -0.01613 -0.01087 1.92495 D99 -0.18235 -0.00006 0.00547 -0.01445 -0.00898 -0.19133 D100 -0.25573 -0.00018 0.00646 -0.01873 -0.01228 -0.26801 D101 -2.28831 0.00006 0.00570 -0.01434 -0.00864 -2.29695 D102 1.87671 -0.00009 0.00590 -0.01265 -0.00675 1.86996 D103 -2.58312 0.00022 -0.00230 0.00108 -0.00122 -2.58434 D104 -0.50541 0.00001 -0.00267 0.00128 -0.00139 -0.50680 D105 1.54922 0.00013 -0.00289 0.00145 -0.00144 1.54778 D106 1.60478 0.00005 -0.00289 0.00518 0.00229 1.60707 D107 -2.60070 -0.00015 -0.00326 0.00537 0.00211 -2.59858 D108 -0.54607 -0.00004 -0.00348 0.00554 0.00207 -0.54400 D109 -0.51576 0.00008 -0.00215 0.00108 -0.00107 -0.51683 D110 1.56195 -0.00012 -0.00252 0.00127 -0.00124 1.56071 D111 -2.66661 -0.00001 -0.00274 0.00144 -0.00129 -2.66790 D112 3.05694 -0.00010 -0.00372 0.03635 0.03266 3.08961 D113 -1.19404 0.00008 -0.00411 0.03424 0.03013 -1.16391 D114 0.88808 -0.00007 -0.00389 0.03508 0.03120 0.91928 D115 -1.03384 -0.00014 -0.00265 0.03030 0.02765 -1.00620 D116 0.99836 0.00004 -0.00304 0.02819 0.02512 1.02347 D117 3.08048 -0.00011 -0.00282 0.02903 0.02619 3.10667 D118 1.01541 -0.00004 -0.00183 0.02628 0.02445 1.03986 D119 3.04761 0.00014 -0.00222 0.02417 0.02192 3.06953 D120 -1.15345 -0.00000 -0.00199 0.02501 0.02299 -1.13046 D121 0.46761 -0.00001 -0.00445 0.01416 0.00971 0.47732 D122 -1.57371 0.00006 -0.00405 0.01375 0.00970 -1.56401 D123 2.64438 -0.00005 -0.00445 0.01612 0.01168 2.65606 D124 2.46845 -0.00008 -0.00288 0.01026 0.00738 2.47583 D125 0.42713 -0.00001 -0.00248 0.00985 0.00738 0.43451 D126 -1.63796 -0.00011 -0.00288 0.01223 0.00935 -1.62861 D127 -1.70457 0.00007 -0.00377 0.01159 0.00783 -1.69674 D128 2.53729 0.00014 -0.00336 0.01118 0.00782 2.54511 D129 0.47220 0.00003 -0.00376 0.01356 0.00980 0.48200 D130 -3.02574 0.00006 -0.00233 0.00567 0.00332 -3.02242 D131 1.15472 0.00006 -0.00226 0.00238 0.00012 1.15484 D132 -0.93151 0.00004 -0.00171 0.00389 0.00219 -0.92932 D133 1.17149 -0.00007 -0.00199 0.00336 0.00138 1.17287 D134 -0.93123 -0.00007 -0.00192 0.00007 -0.00182 -0.93306 D135 -3.01746 -0.00008 -0.00137 0.00159 0.00024 -3.01722 D136 -0.91149 -0.00004 -0.00204 0.00274 0.00069 -0.91079 D137 -3.01421 -0.00004 -0.00197 -0.00055 -0.00251 -3.01672 D138 1.18275 -0.00005 -0.00142 0.00097 -0.00044 1.18230 D139 -1.23128 0.00019 0.00396 -0.03225 -0.02828 -1.25956 D140 2.78026 0.00009 0.00222 -0.02953 -0.02728 2.75297 D141 0.76621 0.00013 0.00245 -0.02347 -0.02103 0.74519 D142 0.81179 0.00003 0.00423 -0.03055 -0.02634 0.78544 D143 -1.45986 -0.00007 0.00248 -0.02783 -0.02534 -1.48521 D144 2.80928 -0.00003 0.00272 -0.02178 -0.01909 2.79019 D145 2.91172 0.00007 0.00311 -0.02737 -0.02428 2.88745 D146 0.64007 -0.00003 0.00137 -0.02465 -0.02328 0.61680 D147 -1.37397 0.00000 0.00160 -0.01859 -0.01702 -1.39099 D148 0.21718 -0.00003 -0.00124 -0.01890 -0.02010 0.19708 D149 -3.01142 0.00019 -0.00057 -0.01597 -0.01650 -3.02792 D150 2.49892 -0.00001 -0.00061 -0.01581 -0.01647 2.48246 D151 -0.72969 0.00021 0.00007 -0.01289 -0.01286 -0.74255 D152 -1.74013 0.00002 -0.00041 -0.02375 -0.02416 -1.76429 D153 1.31445 0.00024 0.00027 -0.02082 -0.02056 1.29389 D154 -3.14018 -0.00001 -0.00007 0.00993 0.00986 -3.13032 D155 -0.00635 -0.00004 -0.00089 0.01159 0.01070 0.00435 D156 -0.00022 -0.00001 -0.00008 0.00978 0.00969 0.00948 D157 3.13361 -0.00005 -0.00090 0.01144 0.01053 -3.13904 D158 -0.02039 -0.00001 -0.00074 0.00017 -0.00057 -0.02097 D159 3.12921 0.00003 0.00010 -0.00155 -0.00145 3.12777 D160 3.12984 -0.00003 -0.00021 -0.00169 -0.00189 3.12795 D161 -0.00373 0.00000 0.00064 -0.00341 -0.00277 -0.00650 Item Value Threshold Converged? Maximum Force 0.006708 0.002500 NO RMS Force 0.000636 0.001667 YES Maximum Displacement 1.048521 0.010000 NO RMS Displacement 0.267812 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.408562 -0.700344 0.520379 2 15 0 2.296407 -2.433539 -0.818624 3 8 0 1.211939 -1.197145 -0.828730 4 8 0 -0.953635 -0.239621 -0.168642 5 8 0 3.568047 -1.903773 0.015513 6 8 0 0.096828 -2.041176 1.323550 7 8 0 2.753187 -2.507135 -2.327971 8 8 0 4.485203 -0.452114 -2.255886 9 8 0 -4.839682 3.113331 -1.965049 10 8 0 -2.863579 3.710763 -0.319475 11 8 0 4.222138 2.286209 0.215314 12 8 0 6.825573 0.698114 -1.654014 13 8 0 5.453489 0.377159 2.993639 14 8 0 -3.723203 0.313017 -0.888428 15 8 0 5.394058 -0.812289 0.604094 16 8 0 1.134494 0.355395 1.266878 17 8 0 1.705051 -3.654414 -0.227707 18 8 0 6.755222 2.059735 2.284288 19 8 0 -5.271941 0.796348 1.671119 20 8 0 -8.589254 -2.342872 1.568788 21 7 0 -6.014349 0.103041 -0.400663 22 7 0 -6.933292 -0.765314 1.561845 23 6 0 -1.794890 0.747319 0.480871 24 6 0 4.059715 -0.570687 0.170190 25 6 0 -4.997564 0.889139 -1.110498 26 6 0 -2.759493 1.308301 -0.541031 27 6 0 4.004340 0.259973 -1.118883 28 6 0 -4.905838 2.392204 -0.751786 29 6 0 -3.556578 2.504830 0.002139 30 6 0 4.771057 1.574405 -0.879499 31 6 0 6.222619 1.273103 -0.484865 32 6 0 6.282019 0.303533 0.707560 33 6 0 6.167902 1.030271 2.063358 34 6 0 -6.013229 0.091965 0.999374 35 6 0 -7.844088 -1.634177 0.915355 36 6 0 -6.863307 -0.724360 -1.112440 37 6 0 -7.755493 -1.555508 -0.533949 38 1 0 0.510430 -2.852285 0.927303 39 1 0 3.497970 -1.867527 -2.504080 40 1 0 5.465141 -0.408732 -2.236766 41 1 0 -4.133095 3.774254 -1.830738 42 1 0 -3.088533 4.379812 0.345652 43 1 0 3.256487 2.337600 0.124677 44 1 0 7.764134 0.529022 -1.476996 45 1 0 5.145443 -0.462802 2.602366 46 1 0 -6.943062 -0.782768 2.575476 47 1 0 -1.166414 1.548069 0.882465 48 1 0 -2.352773 0.263748 1.288022 49 1 0 3.475428 -0.073393 0.950025 50 1 0 -5.262243 0.822991 -2.170461 51 1 0 -2.205803 1.624405 -1.436292 52 1 0 2.954101 0.489157 -1.326908 53 1 0 -5.755058 2.718798 -0.138739 54 1 0 -3.717421 2.408340 1.076452 55 1 0 4.769197 2.162751 -1.807662 56 1 0 6.726664 2.199627 -0.193619 57 1 0 7.280573 -0.153553 0.715215 58 1 0 -6.764397 -0.652219 -2.189483 59 1 0 -8.412338 -2.179239 -1.124157 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1894598 0.0359732 0.0340818 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 4998.9574346630 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.22045893 A.U. after 13 cycles Convg = 0.3459D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005144489 RMS 0.000595638 Step number 43 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 5.42D-01 DXMaxT set to 9.92D-01 Eigenvalues --- 0.00180 0.00242 0.00393 0.00425 0.00532 Eigenvalues --- 0.00744 0.00967 0.01047 0.01096 0.01120 Eigenvalues --- 0.01196 0.01328 0.01364 0.01409 0.01505 Eigenvalues --- 0.02039 0.02426 0.02576 0.02605 0.02643 Eigenvalues --- 0.02668 0.02745 0.02796 0.02813 0.03082 Eigenvalues --- 0.03227 0.03300 0.03462 0.03557 0.03719 Eigenvalues --- 0.03872 0.04345 0.04461 0.04830 0.04897 Eigenvalues --- 0.04945 0.05070 0.05207 0.05364 0.05475 Eigenvalues --- 0.05489 0.05538 0.05609 0.05733 0.05801 Eigenvalues --- 0.05883 0.05975 0.06124 0.06291 0.06364 Eigenvalues --- 0.06594 0.06756 0.07016 0.07211 0.07551 Eigenvalues --- 0.07639 0.07884 0.08185 0.08632 0.09196 Eigenvalues --- 0.10595 0.11011 0.11558 0.11638 0.12758 Eigenvalues --- 0.13659 0.13998 0.14672 0.15065 0.15523 Eigenvalues --- 0.15710 0.15791 0.15965 0.16000 0.16011 Eigenvalues --- 0.16032 0.16075 0.16155 0.16309 0.16397 Eigenvalues --- 0.16483 0.16660 0.16717 0.17223 0.17299 Eigenvalues --- 0.18024 0.18592 0.18890 0.19655 0.19942 Eigenvalues --- 0.20600 0.21140 0.21650 0.21984 0.22412 Eigenvalues --- 0.22746 0.23049 0.23407 0.23894 0.24557 Eigenvalues --- 0.24782 0.24864 0.25052 0.25420 0.25594 Eigenvalues --- 0.26007 0.26187 0.26778 0.26985 0.27600 Eigenvalues --- 0.27873 0.28120 0.29579 0.30546 0.33639 Eigenvalues --- 0.33769 0.33948 0.33981 0.34279 0.34307 Eigenvalues --- 0.34423 0.34434 0.34449 0.34567 0.34814 Eigenvalues --- 0.35610 0.37062 0.37436 0.38023 0.38705 Eigenvalues --- 0.39178 0.39991 0.41209 0.41466 0.41917 Eigenvalues --- 0.42491 0.42735 0.46581 0.48496 0.48865 Eigenvalues --- 0.50667 0.51156 0.51225 0.51433 0.51615 Eigenvalues --- 0.51842 0.53019 0.53263 0.55209 0.55950 Eigenvalues --- 0.57973 0.60847 0.61070 0.62583 0.63806 Eigenvalues --- 0.66688 0.69871 0.74009 0.78553 0.81390 Eigenvalues --- 0.83925 0.91762 0.93072 0.94259 0.94882 Eigenvalues --- 0.96297 0.97434 1.00518 1.02073 1.10052 Eigenvalues --- 1.134401000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.658 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.76390 0.29729 -0.24311 0.18192 Cosine: 0.955 > 0.710 Length: 0.889 GDIIS step was calculated using 4 of the last 43 vectors. Iteration 1 RMS(Cart)= 0.05053043 RMS(Int)= 0.00048852 Iteration 2 RMS(Cart)= 0.00126151 RMS(Int)= 0.00000948 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000947 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.11221 0.00018 0.00651 -0.00952 -0.00301 3.10921 R2 3.01327 0.00122 0.00270 -0.00266 0.00004 3.01331 R3 3.01178 -0.00125 -0.00305 0.00292 -0.00012 3.01166 R4 2.80217 -0.00031 -0.00172 0.00185 0.00013 2.80230 R5 3.10792 -0.00200 -0.00906 0.01170 0.00264 3.11056 R6 3.04328 -0.00172 0.00075 -0.00193 -0.00118 3.04210 R7 2.98325 -0.00040 0.00083 -0.00241 -0.00158 2.98167 R8 2.79617 0.00069 0.00100 -0.00158 -0.00058 2.79559 R9 2.74084 -0.00062 -0.00114 0.00039 -0.00075 2.74009 R10 2.70091 -0.00227 -0.00158 0.00086 -0.00072 2.70019 R11 1.87643 0.00067 0.00240 -0.00305 -0.00065 1.87578 R12 1.88482 -0.00001 -0.00079 -0.00181 -0.00259 1.88223 R13 2.69316 0.00048 0.00001 0.00006 0.00007 2.69323 R14 1.85398 -0.00004 -0.00057 0.00073 0.00017 1.85415 R15 2.67007 0.00133 0.00114 0.00060 0.00174 2.67182 R16 1.84587 0.00037 -0.00052 0.00077 0.00025 1.84612 R17 2.69772 0.00037 -0.00002 -0.00014 -0.00016 2.69755 R18 1.83277 -0.00032 -0.00032 0.00030 -0.00002 1.83274 R19 2.67688 0.00044 0.00020 0.00067 0.00087 2.67775 R20 1.83541 0.00045 -0.00037 0.00116 0.00079 1.83620 R21 2.71297 -0.00006 -0.00055 0.00157 0.00102 2.71399 R22 1.83296 0.00008 -0.00001 0.00013 0.00013 1.83309 R23 2.53700 -0.00020 -0.00010 -0.00089 -0.00099 2.53601 R24 1.84529 0.00118 0.00047 -0.00082 -0.00035 1.84493 R25 2.67597 0.00014 0.00041 -0.00049 -0.00007 2.67590 R26 2.69908 0.00021 0.00015 0.00019 0.00035 2.69942 R27 2.69053 0.00004 -0.00058 -0.00022 -0.00081 2.68972 R28 2.70187 0.00132 0.00049 0.00068 0.00116 2.70303 R29 2.27832 -0.00049 -0.00026 0.00029 0.00003 2.27835 R30 2.31204 -0.00004 -0.00021 0.00064 0.00043 2.31247 R31 2.30244 0.00013 0.00001 0.00018 0.00019 2.30263 R32 2.77453 0.00042 -0.00033 0.00004 -0.00028 2.77425 R33 2.64577 0.00013 -0.00006 -0.00131 -0.00138 2.64439 R34 2.61299 0.00040 0.00044 -0.00038 0.00006 2.61304 R35 2.60331 0.00078 0.00059 -0.00072 -0.00013 2.60318 R36 2.67409 -0.00024 -0.00039 -0.00038 -0.00076 2.67333 R37 1.91586 0.00036 0.00014 -0.00056 -0.00042 1.91544 R38 2.85933 0.00002 -0.00004 0.00049 0.00046 2.85978 R39 2.06790 0.00005 0.00035 -0.00032 0.00004 2.06794 R40 2.06713 0.00018 0.00028 -0.00014 0.00013 2.06726 R41 2.89983 0.00032 0.00158 -0.00354 -0.00197 2.89786 R42 2.06736 0.00013 0.00063 -0.00123 -0.00060 2.06676 R43 2.92529 -0.00046 -0.00081 -0.00110 -0.00191 2.92338 R44 2.06832 -0.00011 0.00008 -0.00001 0.00007 2.06840 R45 2.90432 0.00016 -0.00010 0.00016 0.00006 2.90438 R46 2.07697 -0.00003 0.00002 -0.00035 -0.00033 2.07664 R47 2.91097 0.00001 0.00060 -0.00120 -0.00059 2.91038 R48 2.06906 -0.00058 -0.00038 -0.00103 -0.00141 2.06765 R49 2.92852 -0.00053 -0.00091 -0.00117 -0.00208 2.92644 R50 2.07325 -0.00020 -0.00034 0.00058 0.00024 2.07349 R51 2.06087 -0.00005 -0.00017 0.00063 0.00046 2.06132 R52 2.89908 -0.00036 -0.00093 0.00098 0.00007 2.89915 R53 2.07667 -0.00005 -0.00015 0.00007 -0.00009 2.07658 R54 2.90642 -0.00000 -0.00077 0.00190 0.00114 2.90756 R55 2.06779 0.00002 0.00012 -0.00026 -0.00014 2.06765 R56 2.91494 0.00054 0.00083 -0.00073 0.00010 2.91503 R57 2.07534 -0.00016 -0.00005 -0.00015 -0.00020 2.07514 R58 2.74792 0.00039 0.00039 -0.00110 -0.00071 2.74721 R59 2.55040 -0.00027 -0.00023 0.00010 -0.00013 2.55027 R60 2.04842 0.00037 0.00018 -0.00068 -0.00050 2.04792 R61 2.04303 0.00034 0.00019 -0.00057 -0.00038 2.04265 A1 1.72128 -0.00016 -0.00393 0.00350 -0.00041 1.72087 A2 1.82807 -0.00061 -0.00031 -0.00167 -0.00198 1.82610 A3 1.96964 -0.00035 -0.00171 0.00234 0.00064 1.97028 A4 1.86894 0.00056 0.00027 0.00254 0.00283 1.87177 A5 2.01533 -0.00069 -0.00040 -0.00272 -0.00307 2.01226 A6 2.02755 0.00106 0.00468 -0.00293 0.00176 2.02931 A7 1.85100 -0.00280 -0.00121 0.00379 0.00257 1.85358 A8 1.79257 -0.00013 0.00313 -0.00675 -0.00362 1.78896 A9 1.93822 0.00088 0.00178 -0.00302 -0.00125 1.93697 A10 1.85675 0.00171 -0.00145 0.00149 0.00004 1.85680 A11 1.96075 -0.00072 -0.00004 -0.00102 -0.00106 1.95969 A12 2.04766 0.00075 -0.00203 0.00524 0.00322 2.05088 A13 2.14528 0.00514 0.01619 -0.00196 0.01423 2.15951 A14 2.09278 0.00020 -0.00157 0.00420 0.00264 2.09542 A15 2.25817 -0.00244 -0.00550 0.00659 0.00109 2.25926 A16 1.98739 -0.00001 0.00060 -0.00118 -0.00059 1.98680 A17 1.93369 0.00036 0.00092 -0.00278 -0.00186 1.93183 A18 1.87483 0.00114 0.00127 0.00108 0.00235 1.87719 A19 1.83499 0.00129 0.00182 0.00105 0.00287 1.83786 A20 1.89193 -0.00026 -0.00073 -0.00013 -0.00086 1.89107 A21 1.91743 0.00023 -0.00131 0.00240 0.00109 1.91852 A22 1.90455 0.00032 -0.00001 0.00007 0.00006 1.90461 A23 1.88460 0.00019 0.00069 0.00036 0.00106 1.88566 A24 1.94105 -0.00027 -0.00118 0.00001 -0.00110 1.93995 A25 2.06198 -0.00072 -0.00069 -0.00652 -0.00721 2.05476 A26 2.07960 0.00095 -0.00010 0.00079 0.00070 2.08030 A27 2.09059 -0.00091 -0.00044 -0.00053 -0.00097 2.08962 A28 2.10657 -0.00005 0.00008 0.00013 0.00023 2.10679 A29 2.24647 0.00015 0.00018 -0.00069 -0.00050 2.24598 A30 2.01016 -0.00019 -0.00041 0.00044 0.00002 2.01018 A31 2.02639 0.00003 0.00026 0.00026 0.00051 2.02690 A32 1.89611 -0.00017 0.00009 -0.00060 -0.00052 1.89559 A33 1.90621 0.00033 0.00105 0.00011 0.00117 1.90738 A34 1.90227 0.00010 0.00091 -0.00011 0.00080 1.90308 A35 1.92058 -0.00043 -0.00161 0.00092 -0.00069 1.91988 A36 1.91465 0.00020 -0.00013 0.00018 0.00005 1.91469 A37 1.92368 -0.00002 -0.00028 -0.00050 -0.00078 1.92289 A38 1.76920 0.00114 -0.00104 0.00751 0.00648 1.77568 A39 1.98402 -0.00033 -0.00219 0.00319 0.00102 1.98504 A40 1.89378 -0.00083 0.00166 -0.00609 -0.00444 1.88934 A41 1.96242 -0.00009 -0.00009 -0.00372 -0.00382 1.95859 A42 1.93953 -0.00004 0.00082 -0.00143 -0.00060 1.93893 A43 1.91078 0.00017 0.00079 0.00068 0.00147 1.91225 A44 1.90666 0.00012 0.00054 0.00029 0.00082 1.90748 A45 1.88113 0.00007 -0.00022 0.00016 -0.00002 1.88111 A46 1.92294 -0.00002 0.00070 -0.00002 0.00067 1.92361 A47 2.03630 0.00018 -0.00029 0.00015 -0.00017 2.03613 A48 1.84250 -0.00033 -0.00045 0.00015 -0.00029 1.84222 A49 1.87279 -0.00003 -0.00023 -0.00076 -0.00099 1.87180 A50 1.91353 0.00042 0.00130 0.00072 0.00202 1.91554 A51 1.85306 0.00003 -0.00084 0.00049 -0.00032 1.85274 A52 1.92006 -0.00020 0.00016 -0.00202 -0.00187 1.91819 A53 1.96122 -0.00028 0.00036 -0.00030 0.00004 1.96127 A54 1.91304 -0.00008 -0.00055 0.00006 -0.00048 1.91256 A55 1.90206 0.00011 -0.00044 0.00100 0.00056 1.90262 A56 1.96877 -0.00051 -0.00081 -0.00026 -0.00107 1.96770 A57 1.96318 0.00089 -0.00062 0.00490 0.00429 1.96747 A58 1.85111 0.00000 -0.00069 0.00191 0.00123 1.85234 A59 1.88956 0.00008 0.00364 -0.00672 -0.00308 1.88648 A60 1.88339 0.00033 -0.00022 0.00183 0.00161 1.88500 A61 1.90535 -0.00083 -0.00150 -0.00155 -0.00305 1.90230 A62 1.87481 -0.00015 -0.00168 -0.00265 -0.00433 1.87048 A63 1.91759 -0.00011 0.00035 0.00001 0.00036 1.91795 A64 1.94349 -0.00019 -0.00032 -0.00006 -0.00036 1.94312 A65 1.80790 0.00029 0.00064 0.00070 0.00136 1.80927 A66 1.95267 -0.00004 0.00016 0.00169 0.00184 1.95451 A67 1.96108 0.00021 0.00080 0.00022 0.00101 1.96209 A68 1.90316 -0.00004 0.00116 -0.00152 -0.00037 1.90279 A69 1.95459 -0.00009 -0.00017 0.00005 -0.00012 1.95447 A70 1.94794 -0.00001 0.00041 -0.00042 -0.00001 1.94793 A71 1.79572 -0.00009 -0.00064 0.00001 -0.00061 1.79511 A72 1.93452 0.00019 0.00003 0.00147 0.00150 1.93602 A73 1.92240 0.00004 -0.00085 0.00046 -0.00040 1.92200 A74 1.93479 -0.00085 -0.00131 -0.00142 -0.00273 1.93206 A75 1.84059 0.00039 0.00095 0.00158 0.00251 1.84309 A76 1.96394 0.00003 0.00037 -0.00103 -0.00065 1.96329 A77 1.92126 0.00037 0.00062 -0.00090 -0.00026 1.92100 A78 1.90154 0.00032 -0.00014 0.00155 0.00139 1.90293 A79 1.90077 -0.00025 -0.00043 0.00019 -0.00024 1.90053 A80 1.84062 0.00030 -0.00089 0.00003 -0.00086 1.83975 A81 1.94194 0.00004 -0.00030 0.00026 -0.00004 1.94191 A82 1.94166 -0.00020 0.00075 -0.00148 -0.00073 1.94093 A83 1.93884 -0.00018 0.00041 0.00202 0.00244 1.94128 A84 1.91561 -0.00017 -0.00103 0.00056 -0.00048 1.91513 A85 1.88561 0.00019 0.00100 -0.00130 -0.00031 1.88530 A86 1.99533 0.00036 -0.00156 0.00329 0.00173 1.99706 A87 1.96638 -0.00102 -0.00041 -0.00382 -0.00423 1.96215 A88 1.81355 0.00003 -0.00148 0.00194 0.00045 1.81400 A89 1.96231 0.00071 0.00219 -0.00171 0.00048 1.96279 A90 1.87853 -0.00015 0.00124 -0.00032 0.00092 1.87945 A91 1.83095 0.00002 -0.00008 0.00095 0.00088 1.83183 A92 2.15035 0.00039 0.00035 -0.00005 0.00029 2.15064 A93 2.00339 -0.00093 -0.00117 -0.00053 -0.00171 2.00168 A94 2.12624 0.00055 0.00102 0.00061 0.00163 2.12787 A95 2.14713 0.00013 0.00008 -0.00024 -0.00017 2.14697 A96 2.13974 0.00009 0.00026 -0.00028 -0.00003 2.13972 A97 1.99618 -0.00021 -0.00032 0.00057 0.00025 1.99643 A98 2.10108 0.00001 0.00012 -0.00030 -0.00019 2.10089 A99 2.21837 0.00005 -0.00010 -0.00016 -0.00026 2.21810 A100 1.96374 -0.00006 -0.00002 0.00046 0.00045 1.96419 A101 2.15765 0.00015 -0.00010 -0.00040 -0.00050 2.15715 A102 1.99942 -0.00020 -0.00021 0.00053 0.00031 1.99973 A103 2.12610 0.00005 0.00031 -0.00013 0.00018 2.12628 A104 2.09532 0.00002 0.00001 -0.00005 -0.00003 2.09529 A105 2.06676 -0.00001 -0.00005 0.00051 0.00046 2.06722 A106 2.12108 -0.00002 0.00004 -0.00046 -0.00042 2.12066 D1 -2.57821 -0.00058 0.02190 -0.02507 -0.00318 -2.58139 D2 -0.65293 -0.00019 0.02081 -0.02161 -0.00081 -0.65374 D3 1.56860 0.00048 0.02539 -0.02502 0.00039 1.56899 D4 -2.71521 -0.00017 -0.01981 0.02596 0.00615 -2.70906 D5 1.67585 0.00040 -0.01809 0.02578 0.00770 1.68355 D6 -0.61236 -0.00101 -0.02452 0.02978 0.00525 -0.60711 D7 0.10552 -0.00051 0.01786 -0.02449 -0.00663 0.09889 D8 1.92180 -0.00072 0.01350 -0.02038 -0.00686 1.91494 D9 -2.08000 -0.00028 0.01719 -0.02425 -0.00708 -2.08708 D10 -1.20492 0.00087 -0.04154 0.05239 0.01084 -1.19408 D11 3.13300 0.00004 -0.04077 0.05209 0.01132 -3.13887 D12 0.92996 -0.00127 -0.04136 0.05179 0.01045 0.94040 D13 -0.50747 0.00064 0.00120 0.00040 0.00161 -0.50586 D14 1.39243 0.00005 0.00363 -0.00499 -0.00137 1.39107 D15 -2.62794 0.00182 -0.00015 0.00223 0.00208 -2.62585 D16 1.49520 -0.00207 0.01063 -0.02415 -0.01351 1.48169 D17 -0.44579 0.00045 0.01123 -0.02613 -0.01490 -0.46069 D18 -2.65745 -0.00061 0.01403 -0.02997 -0.01593 -2.67338 D19 2.83967 -0.00056 -0.00384 -0.00234 -0.00618 2.83349 D20 0.74460 -0.00013 -0.00256 -0.00316 -0.00572 0.73889 D21 -1.35794 -0.00037 -0.00342 -0.00254 -0.00596 -1.36390 D22 -2.81212 0.00077 -0.02398 0.05381 0.02985 -2.78227 D23 -0.70235 0.00121 -0.02579 0.05568 0.02987 -0.67248 D24 1.42792 0.00060 -0.02506 0.05425 0.02920 1.45711 D25 -1.40576 0.00021 0.01407 -0.02019 -0.00612 -1.41188 D26 0.73774 0.00060 0.01780 -0.02555 -0.00774 0.73000 D27 2.81940 0.00009 0.01521 -0.02347 -0.00826 2.81114 D28 -2.35969 -0.00029 -0.02352 0.00658 -0.01696 -2.37664 D29 -0.40433 -0.00007 -0.02348 0.00603 -0.01743 -0.42176 D30 1.77986 -0.00001 -0.02241 0.00629 -0.01613 1.76373 D31 -2.66439 -0.00010 0.02066 -0.02085 -0.00018 -2.66458 D32 1.64319 0.00008 0.02085 -0.02001 0.00083 1.64402 D33 -0.52134 0.00011 0.02179 -0.02033 0.00145 -0.51989 D34 -0.84225 0.00034 -0.04954 0.08058 0.03105 -0.81120 D35 -2.92117 0.00011 -0.05014 0.08148 0.03133 -2.88985 D36 1.29212 0.00015 -0.05042 0.08082 0.03040 1.32253 D37 3.08975 -0.00008 -0.00146 -0.00206 -0.00353 3.08622 D38 -1.08954 -0.00008 -0.00168 0.00053 -0.00114 -1.09068 D39 1.01393 0.00005 -0.00009 -0.00196 -0.00205 1.01187 D40 -3.05055 -0.00006 -0.00758 0.00229 -0.00529 -3.05584 D41 0.00634 0.00010 -0.00500 0.00268 -0.00232 0.00402 D42 -2.32635 -0.00049 -0.00783 0.00212 -0.00572 -2.33207 D43 -0.09793 -0.00014 -0.00798 0.00261 -0.00539 -0.10332 D44 1.94031 -0.00014 -0.00800 0.00178 -0.00622 1.93409 D45 2.51043 -0.00006 0.00838 -0.00300 0.00539 2.51583 D46 0.38785 0.00002 0.00772 -0.00334 0.00440 0.39225 D47 -1.66774 -0.00002 0.00864 -0.00375 0.00489 -1.66284 D48 3.00491 0.00071 -0.00254 0.02583 0.02327 3.02818 D49 0.88002 0.00046 0.00073 0.01929 0.02001 0.90002 D50 -1.26879 0.00034 -0.00086 0.02219 0.02132 -1.24746 D51 -0.77556 -0.00042 -0.00811 0.00255 -0.00556 -0.78112 D52 1.49308 -0.00003 -0.00679 -0.00045 -0.00725 1.48584 D53 -2.81803 -0.00044 -0.00789 0.00004 -0.00785 -2.82588 D54 1.17051 0.00002 0.00043 -0.00457 -0.00412 1.16639 D55 -0.96754 -0.00030 0.00050 -0.00513 -0.00465 -0.97218 D56 -3.04522 -0.00013 0.00128 -0.00436 -0.00308 -3.04830 D57 -1.85035 0.00007 0.00441 -0.00817 -0.00374 -1.85409 D58 2.29479 -0.00025 0.00448 -0.00873 -0.00426 2.29053 D59 0.21710 -0.00008 0.00526 -0.00796 -0.00269 0.21441 D60 0.10959 -0.00015 -0.00299 -0.00579 -0.00878 0.10081 D61 -3.04874 -0.00002 -0.00165 -0.00253 -0.00418 -3.05292 D62 3.12932 -0.00026 -0.00705 -0.00220 -0.00926 3.12006 D63 -0.02902 -0.00014 -0.00571 0.00106 -0.00465 -0.03367 D64 3.05067 0.00016 0.00127 0.00237 0.00364 3.05430 D65 -0.09777 0.00013 0.00089 0.00279 0.00368 -0.09409 D66 0.03170 0.00014 0.00533 -0.00133 0.00400 0.03570 D67 -3.11673 0.00011 0.00496 -0.00091 0.00404 -3.11269 D68 -3.13790 0.00014 0.00223 0.00367 0.00590 -3.13200 D69 0.02035 0.00001 0.00089 0.00042 0.00132 0.02167 D70 -0.01637 0.00017 0.00423 0.00412 0.00835 -0.00802 D71 -3.14130 0.00004 0.00289 0.00087 0.00377 -3.13753 D72 3.12933 0.00011 0.00365 -0.00231 0.00135 3.13068 D73 -0.01060 0.00011 0.00419 -0.00155 0.00264 -0.00796 D74 0.00795 0.00009 0.00164 -0.00276 -0.00112 0.00684 D75 -3.13198 0.00009 0.00218 -0.00201 0.00017 -3.13181 D76 1.22898 -0.00019 -0.01053 -0.02351 -0.03405 1.19493 D77 -2.99791 -0.00005 -0.01050 -0.02262 -0.03311 -3.03102 D78 -0.88028 -0.00015 -0.01120 -0.02151 -0.03271 -0.91299 D79 -2.96809 -0.00015 -0.01015 -0.02320 -0.03336 -3.00145 D80 -0.91180 -0.00001 -0.01012 -0.02231 -0.03242 -0.94422 D81 1.20583 -0.00011 -0.01082 -0.02120 -0.03202 1.17381 D82 -0.84884 -0.00032 -0.01161 -0.02312 -0.03475 -0.88359 D83 1.20745 -0.00019 -0.01158 -0.02223 -0.03380 1.17365 D84 -2.95811 -0.00028 -0.01228 -0.02112 -0.03340 -2.99151 D85 -0.79382 -0.00076 0.01081 -0.03447 -0.02367 -0.81749 D86 -2.97790 -0.00161 0.00945 -0.03560 -0.02616 -3.00406 D87 1.24516 -0.00084 0.00936 -0.03112 -0.02175 1.22341 D88 1.20372 0.00042 0.00801 -0.02533 -0.01733 1.18640 D89 -0.98036 -0.00043 0.00666 -0.02645 -0.01981 -1.00018 D90 -3.04048 0.00033 0.00657 -0.02197 -0.01541 -3.05589 D91 -2.91464 0.00042 0.00960 -0.02930 -0.01971 -2.93435 D92 1.18446 -0.00043 0.00824 -0.03043 -0.02220 1.16226 D93 -0.87566 0.00034 0.00815 -0.02595 -0.01779 -0.89345 D94 1.80263 0.00007 0.00479 -0.00174 0.00305 1.80568 D95 -0.22632 0.00012 0.00481 -0.00095 0.00385 -0.22247 D96 -2.34259 -0.00030 0.00337 -0.00254 0.00082 -2.34177 D97 -2.32929 0.00040 0.00512 -0.00112 0.00401 -2.32528 D98 1.92495 0.00045 0.00514 -0.00033 0.00480 1.92975 D99 -0.19133 0.00004 0.00370 -0.00192 0.00178 -0.18955 D100 -0.26801 0.00007 0.00420 -0.00139 0.00281 -0.26520 D101 -2.29695 0.00012 0.00422 -0.00060 0.00361 -2.29335 D102 1.86996 -0.00029 0.00278 -0.00219 0.00058 1.87054 D103 -2.58434 0.00022 -0.00424 0.00325 -0.00099 -2.58533 D104 -0.50680 0.00005 -0.00424 0.00262 -0.00161 -0.50841 D105 1.54778 0.00014 -0.00557 0.00384 -0.00172 1.54606 D106 1.60707 -0.00015 -0.00550 0.00222 -0.00327 1.60379 D107 -2.59858 -0.00032 -0.00550 0.00160 -0.00389 -2.60248 D108 -0.54400 -0.00023 -0.00683 0.00282 -0.00401 -0.54801 D109 -0.51683 0.00005 -0.00474 0.00165 -0.00308 -0.51991 D110 1.56071 -0.00011 -0.00474 0.00103 -0.00370 1.55701 D111 -2.66790 -0.00003 -0.00607 0.00225 -0.00381 -2.67171 D112 3.08961 -0.00027 -0.00968 0.01182 0.00213 3.09174 D113 -1.16391 -0.00007 -0.00893 0.01236 0.00342 -1.16049 D114 0.91928 0.00004 -0.00917 0.01300 0.00383 0.92312 D115 -1.00620 -0.00024 -0.00845 0.00992 0.00146 -1.00474 D116 1.02347 -0.00005 -0.00770 0.01046 0.00274 1.02622 D117 3.10667 0.00007 -0.00794 0.01110 0.00315 3.10982 D118 1.03986 -0.00027 -0.00751 0.00749 -0.00002 1.03984 D119 3.06953 -0.00007 -0.00676 0.00803 0.00127 3.07080 D120 -1.13046 0.00004 -0.00700 0.00867 0.00168 -1.12878 D121 0.47732 -0.00017 0.00210 -0.00005 0.00206 0.47937 D122 -1.56401 -0.00003 0.00118 0.00170 0.00288 -1.56113 D123 2.65606 -0.00022 0.00188 -0.00022 0.00166 2.65772 D124 2.47583 -0.00023 0.00066 -0.00273 -0.00207 2.47377 D125 0.43451 -0.00009 -0.00027 -0.00099 -0.00124 0.43326 D126 -1.62861 -0.00028 0.00043 -0.00290 -0.00247 -1.63108 D127 -1.69674 0.00001 0.00167 -0.00014 0.00154 -1.69521 D128 2.54511 0.00015 0.00075 0.00161 0.00236 2.54748 D129 0.48200 -0.00004 0.00145 -0.00031 0.00114 0.48314 D130 -3.02242 -0.00004 0.00023 0.00929 0.00951 -3.01291 D131 1.15484 -0.00017 0.00090 0.00785 0.00874 1.16358 D132 -0.92932 -0.00019 0.00007 0.00784 0.00790 -0.92142 D133 1.17287 0.00055 0.00091 0.01053 0.01144 1.18431 D134 -0.93306 0.00041 0.00158 0.00909 0.01067 -0.92239 D135 -3.01722 0.00040 0.00075 0.00908 0.00983 -3.00739 D136 -0.91079 0.00009 0.00097 0.00907 0.01003 -0.90076 D137 -3.01672 -0.00005 0.00165 0.00763 0.00927 -3.00745 D138 1.18230 -0.00006 0.00081 0.00762 0.00843 1.19073 D139 -1.25956 -0.00036 0.00776 -0.01659 -0.00883 -1.26840 D140 2.75297 0.00010 0.00773 -0.01255 -0.00482 2.74815 D141 0.74519 -0.00022 0.00587 -0.01257 -0.00670 0.73848 D142 0.78544 -0.00007 0.00672 -0.01511 -0.00838 0.77706 D143 -1.48521 0.00039 0.00669 -0.01107 -0.00437 -1.48958 D144 2.79019 0.00007 0.00482 -0.01109 -0.00625 2.78394 D145 2.88745 -0.00026 0.00634 -0.01404 -0.00770 2.87975 D146 0.61680 0.00020 0.00631 -0.00999 -0.00369 0.61311 D147 -1.39099 -0.00012 0.00444 -0.01002 -0.00557 -1.39656 D148 0.19708 -0.00017 0.00510 0.00156 0.00665 0.20374 D149 -3.02792 -0.00002 0.00760 0.00191 0.00951 -3.01841 D150 2.48246 0.00006 0.00452 0.00118 0.00570 2.48816 D151 -0.74255 0.00021 0.00702 0.00154 0.00856 -0.73399 D152 -1.76429 0.00025 0.00707 0.00050 0.00757 -1.75672 D153 1.29389 0.00040 0.00957 0.00086 0.01043 1.30432 D154 -3.13032 -0.00011 -0.00411 0.00207 -0.00204 -3.13236 D155 0.00435 -0.00014 -0.00423 0.00244 -0.00179 0.00256 D156 0.00948 -0.00011 -0.00469 0.00126 -0.00343 0.00604 D157 -3.13904 -0.00014 -0.00481 0.00163 -0.00318 3.14096 D158 -0.02097 -0.00000 0.00037 0.00005 0.00042 -0.02055 D159 3.12777 0.00002 0.00049 -0.00033 0.00016 3.12793 D160 3.12795 0.00003 0.00077 -0.00040 0.00037 3.12832 D161 -0.00650 0.00006 0.00090 -0.00078 0.00011 -0.00639 Item Value Threshold Converged? Maximum Force 0.005144 0.002500 NO RMS Force 0.000596 0.001667 YES Maximum Displacement 0.224934 0.010000 NO RMS Displacement 0.050573 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.416415 -0.687971 0.548285 2 15 0 2.282403 -2.435032 -0.826543 3 8 0 1.198505 -1.196391 -0.807047 4 8 0 -0.951274 -0.222097 -0.126290 5 8 0 3.568264 -1.919635 -0.006534 6 8 0 0.110945 -2.023947 1.361757 7 8 0 2.713558 -2.487688 -2.343412 8 8 0 4.415550 -0.402265 -2.273514 9 8 0 -4.829431 3.141004 -1.914668 10 8 0 -2.874656 3.738542 -0.243567 11 8 0 4.169187 2.258541 0.284096 12 8 0 6.752858 0.799504 -1.715699 13 8 0 5.543255 0.253902 2.956292 14 8 0 -3.694132 0.340140 -0.865114 15 8 0 5.419914 -0.833023 0.528073 16 8 0 1.155666 0.370329 1.278041 17 8 0 1.697054 -3.660380 -0.239682 18 8 0 6.771850 2.001208 2.274398 19 8 0 -5.266594 0.753443 1.683555 20 8 0 -8.576891 -2.388285 1.487003 21 7 0 -5.989305 0.101444 -0.407885 22 7 0 -6.925618 -0.806896 1.527556 23 6 0 -1.776617 0.778746 0.521476 24 6 0 4.066869 -0.590798 0.158625 25 6 0 -4.971335 0.907656 -1.092711 26 6 0 -2.743346 1.341041 -0.498050 27 6 0 3.956149 0.271441 -1.104648 28 6 0 -4.898135 2.404674 -0.709633 29 6 0 -3.557181 2.521156 0.056167 30 6 0 4.702680 1.593830 -0.847911 31 6 0 6.171426 1.311381 -0.506346 32 6 0 6.290650 0.295918 0.643416 33 6 0 6.206744 0.964362 2.031098 34 6 0 -6.002454 0.063383 0.990889 35 6 0 -7.825895 -1.666246 0.855023 36 6 0 -6.824586 -0.718146 -1.144506 37 6 0 -7.719364 -1.563406 -0.591177 38 1 0 0.511316 -2.838590 0.960065 39 1 0 3.446147 -1.837398 -2.523733 40 1 0 5.394414 -0.336481 -2.287543 41 1 0 -4.142066 3.818634 -1.763909 42 1 0 -3.111948 4.395308 0.429451 43 1 0 3.198716 2.266594 0.236469 44 1 0 7.700474 0.648523 -1.573639 45 1 0 5.241554 -0.576476 2.540833 46 1 0 -6.947879 -0.841234 2.540337 47 1 0 -1.137599 1.576958 0.911371 48 1 0 -2.333254 0.308583 1.337456 49 1 0 3.514746 -0.116803 0.975100 50 1 0 -5.223628 0.856889 -2.156575 51 1 0 -2.189078 1.674289 -1.386497 52 1 0 2.897140 0.487586 -1.274788 53 1 0 -5.756273 2.715234 -0.100457 54 1 0 -3.726105 2.408720 1.127932 55 1 0 4.660926 2.211020 -1.756135 56 1 0 6.662278 2.237451 -0.192285 57 1 0 7.297201 -0.140895 0.599656 58 1 0 -6.712501 -0.627459 -2.218587 59 1 0 -8.365007 -2.180429 -1.200127 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1894608 0.0361786 0.0342185 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5003.3667324983 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.22081990 A.U. after 12 cycles Convg = 0.4108D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003370673 RMS 0.000530436 Step number 44 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.34D+00 RLast= 1.63D-01 DXMaxT set to 9.92D-01 Eigenvalues --- 0.00093 0.00241 0.00417 0.00481 0.00531 Eigenvalues --- 0.00779 0.00893 0.00997 0.01074 0.01118 Eigenvalues --- 0.01182 0.01312 0.01363 0.01396 0.01521 Eigenvalues --- 0.02039 0.02417 0.02533 0.02606 0.02637 Eigenvalues --- 0.02674 0.02745 0.02795 0.02832 0.03127 Eigenvalues --- 0.03216 0.03298 0.03501 0.03545 0.03729 Eigenvalues --- 0.03819 0.04311 0.04398 0.04621 0.04846 Eigenvalues --- 0.04915 0.05055 0.05125 0.05216 0.05390 Eigenvalues --- 0.05487 0.05514 0.05666 0.05736 0.05821 Eigenvalues --- 0.05860 0.05963 0.06176 0.06301 0.06386 Eigenvalues --- 0.06642 0.06767 0.07028 0.07208 0.07607 Eigenvalues --- 0.07634 0.07900 0.08194 0.08625 0.09033 Eigenvalues --- 0.10577 0.10983 0.11376 0.11628 0.12759 Eigenvalues --- 0.13326 0.13908 0.14824 0.15223 0.15469 Eigenvalues --- 0.15653 0.15794 0.15951 0.15997 0.16014 Eigenvalues --- 0.16032 0.16063 0.16159 0.16296 0.16306 Eigenvalues --- 0.16497 0.16648 0.16811 0.17185 0.17258 Eigenvalues --- 0.18027 0.18535 0.18874 0.19511 0.19959 Eigenvalues --- 0.20511 0.21234 0.21683 0.22045 0.22077 Eigenvalues --- 0.22419 0.23130 0.23619 0.23998 0.24566 Eigenvalues --- 0.24765 0.24867 0.25053 0.25470 0.25581 Eigenvalues --- 0.25991 0.26270 0.26641 0.26984 0.27607 Eigenvalues --- 0.27946 0.28212 0.29599 0.30596 0.33642 Eigenvalues --- 0.33727 0.33957 0.34053 0.34284 0.34321 Eigenvalues --- 0.34419 0.34431 0.34446 0.34473 0.34783 Eigenvalues --- 0.36268 0.37063 0.37480 0.38040 0.38827 Eigenvalues --- 0.39287 0.40024 0.41230 0.41460 0.41746 Eigenvalues --- 0.42232 0.42984 0.46693 0.48496 0.48793 Eigenvalues --- 0.50097 0.51153 0.51219 0.51351 0.51502 Eigenvalues --- 0.51831 0.52065 0.53610 0.54886 0.55465 Eigenvalues --- 0.57503 0.61032 0.61783 0.62018 0.65222 Eigenvalues --- 0.66190 0.71568 0.74137 0.79181 0.81751 Eigenvalues --- 0.84632 0.91719 0.93065 0.94262 0.94814 Eigenvalues --- 0.96296 0.97734 1.00609 1.02811 1.13169 Eigenvalues --- 1.281791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 1.67190 -0.71902 0.59933 -0.55220 Cosine: 0.901 > 0.710 Length: 0.729 GDIIS step was calculated using 4 of the last 44 vectors. Iteration 1 RMS(Cart)= 0.22725232 RMS(Int)= 0.01336495 Iteration 2 RMS(Cart)= 0.03686727 RMS(Int)= 0.00049848 Iteration 3 RMS(Cart)= 0.00069083 RMS(Int)= 0.00022220 Iteration 4 RMS(Cart)= 0.00000098 RMS(Int)= 0.00022220 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10921 -0.00100 -0.00054 -0.02336 -0.02390 3.08531 R2 3.01331 0.00094 0.00121 -0.00555 -0.00434 3.00897 R3 3.01166 -0.00080 0.00029 0.00511 0.00540 3.01706 R4 2.80230 0.00014 -0.00090 0.00526 0.00436 2.80666 R5 3.11056 -0.00334 0.00160 0.02397 0.02557 3.13614 R6 3.04210 -0.00121 -0.00080 -0.00521 -0.00600 3.03610 R7 2.98167 0.00059 -0.00035 -0.00470 -0.00506 2.97662 R8 2.79559 0.00051 -0.00068 -0.00396 -0.00464 2.79095 R9 2.74009 -0.00058 -0.00088 0.00028 -0.00060 2.73949 R10 2.70019 -0.00204 0.00007 -0.00000 0.00007 2.70025 R11 1.87578 0.00022 0.00001 -0.00710 -0.00709 1.86869 R12 1.88223 0.00090 -0.00463 -0.00491 -0.00954 1.87269 R13 2.69323 0.00019 -0.00107 0.00101 -0.00006 2.69316 R14 1.85415 -0.00032 0.00036 0.00062 0.00098 1.85512 R15 2.67182 0.00082 0.00215 0.00290 0.00505 2.67687 R16 1.84612 0.00009 -0.00002 0.00113 0.00110 1.84722 R17 2.69755 0.00059 -0.00027 0.00033 0.00006 2.69761 R18 1.83274 -0.00029 -0.00016 0.00037 0.00021 1.83295 R19 2.67775 0.00023 0.00074 0.00198 0.00273 2.68047 R20 1.83620 0.00048 0.00061 0.00375 0.00437 1.84056 R21 2.71399 -0.00029 0.00159 0.00272 0.00431 2.71829 R22 1.83309 -0.00002 0.00007 0.00020 0.00027 1.83336 R23 2.53601 0.00036 -0.00129 -0.00233 -0.00362 2.53239 R24 1.84493 0.00135 -0.00091 -0.00080 -0.00171 1.84323 R25 2.67590 0.00010 -0.00042 0.00058 0.00016 2.67605 R26 2.69942 -0.00009 0.00144 -0.00096 0.00047 2.69989 R27 2.68972 -0.00011 -0.00099 -0.00162 -0.00271 2.68702 R28 2.70303 0.00141 0.00027 0.00418 0.00458 2.70761 R29 2.27835 -0.00060 0.00006 0.00031 0.00037 2.27872 R30 2.31247 -0.00018 0.00057 0.00107 0.00164 2.31411 R31 2.30263 0.00011 0.00023 0.00033 0.00056 2.30319 R32 2.77425 0.00028 0.00039 -0.00131 -0.00091 2.77333 R33 2.64439 0.00048 -0.00211 -0.00240 -0.00451 2.63988 R34 2.61304 0.00046 0.00011 -0.00007 0.00003 2.61308 R35 2.60318 0.00088 -0.00042 -0.00082 -0.00124 2.60194 R36 2.67333 0.00003 -0.00090 -0.00117 -0.00207 2.67126 R37 1.91544 0.00054 -0.00067 -0.00095 -0.00162 1.91382 R38 2.85978 -0.00027 0.00047 -0.00021 0.00026 2.86004 R39 2.06794 0.00002 0.00025 -0.00068 -0.00043 2.06751 R40 2.06726 0.00020 0.00016 0.00010 0.00027 2.06753 R41 2.89786 0.00034 -0.00249 -0.00924 -0.01211 2.88576 R42 2.06676 0.00023 -0.00096 -0.00305 -0.00401 2.06275 R43 2.92338 -0.00015 -0.00217 -0.00305 -0.00522 2.91816 R44 2.06840 -0.00016 0.00008 -0.00015 -0.00007 2.06833 R45 2.90438 0.00010 -0.00045 0.00011 -0.00035 2.90403 R46 2.07664 0.00009 -0.00067 -0.00040 -0.00107 2.07557 R47 2.91038 -0.00013 -0.00029 -0.00303 -0.00343 2.90695 R48 2.06765 -0.00046 -0.00072 -0.00497 -0.00568 2.06196 R49 2.92644 -0.00015 -0.00237 -0.00385 -0.00621 2.92022 R50 2.07349 -0.00024 0.00074 0.00055 0.00129 2.07478 R51 2.06132 -0.00014 -0.00014 0.00097 0.00083 2.06216 R52 2.89915 -0.00046 -0.00043 0.00099 0.00064 2.89979 R53 2.07658 -0.00004 -0.00012 0.00025 0.00012 2.07671 R54 2.90756 -0.00015 0.00085 0.00413 0.00534 2.91289 R55 2.06765 0.00009 -0.00031 -0.00024 -0.00055 2.06710 R56 2.91503 0.00083 0.00018 0.00049 0.00067 2.91571 R57 2.07514 -0.00014 -0.00019 -0.00061 -0.00079 2.07435 R58 2.74721 0.00072 -0.00129 -0.00178 -0.00307 2.74414 R59 2.55027 -0.00013 -0.00003 -0.00014 -0.00017 2.55010 R60 2.04792 0.00054 -0.00079 -0.00117 -0.00196 2.04597 R61 2.04265 0.00048 -0.00057 -0.00093 -0.00150 2.04115 A1 1.72087 0.00081 -0.00362 0.01061 0.00701 1.72787 A2 1.82610 -0.00140 0.00094 -0.00662 -0.00569 1.82041 A3 1.97028 -0.00051 0.00120 0.00263 0.00385 1.97412 A4 1.87177 0.00021 0.00017 0.01085 0.01103 1.88280 A5 2.01226 -0.00027 -0.00313 -0.00890 -0.01203 2.00023 A6 2.02931 0.00102 0.00363 -0.00578 -0.00215 2.02716 A7 1.85358 -0.00337 0.00840 0.01176 0.02021 1.87378 A8 1.78896 0.00029 -0.00337 -0.02109 -0.02444 1.76452 A9 1.93697 0.00057 -0.00087 -0.00980 -0.01065 1.92631 A10 1.85680 0.00226 -0.00270 0.00623 0.00364 1.86044 A11 1.95969 -0.00090 -0.00051 -0.00697 -0.00751 1.95219 A12 2.05088 0.00084 -0.00016 0.01914 0.01886 2.06974 A13 2.15951 0.00106 0.03017 0.00693 0.03710 2.19661 A14 2.09542 -0.00022 0.00234 0.01274 0.01508 2.11050 A15 2.25926 -0.00141 0.00383 0.01860 0.02243 2.28169 A16 1.98680 -0.00017 -0.00072 0.00037 -0.00035 1.98645 A17 1.93183 0.00093 0.00039 -0.01078 -0.01039 1.92144 A18 1.87719 0.00046 0.00298 0.00328 0.00625 1.88344 A19 1.83786 0.00058 0.00215 0.00493 0.00708 1.84494 A20 1.89107 -0.00008 -0.00108 -0.00165 -0.00273 1.88834 A21 1.91852 0.00026 -0.00006 0.00757 0.00752 1.92604 A22 1.90461 0.00017 -0.00063 -0.00005 -0.00068 1.90392 A23 1.88566 -0.00004 0.00072 -0.00005 0.00068 1.88634 A24 1.93995 -0.00030 0.00010 -0.00280 -0.00278 1.93717 A25 2.05476 -0.00056 -0.00731 -0.02149 -0.03009 2.02468 A26 2.08030 0.00018 0.00180 0.00085 0.00264 2.08294 A27 2.08962 -0.00024 -0.00154 -0.00116 -0.00271 2.08692 A28 2.10679 0.00005 -0.00021 0.00070 0.00047 2.10727 A29 2.24598 0.00020 -0.00059 -0.00113 -0.00174 2.24424 A30 2.01018 -0.00019 0.00014 0.00044 0.00057 2.01075 A31 2.02690 -0.00001 0.00054 0.00071 0.00124 2.02815 A32 1.89559 0.00005 -0.00187 -0.00105 -0.00292 1.89268 A33 1.90738 0.00019 0.00116 0.00295 0.00412 1.91149 A34 1.90308 -0.00001 0.00180 -0.00040 0.00139 1.90447 A35 1.91988 -0.00051 0.00038 -0.00100 -0.00061 1.91927 A36 1.91469 0.00023 -0.00080 0.00113 0.00032 1.91501 A37 1.92289 0.00006 -0.00066 -0.00161 -0.00227 1.92062 A38 1.77568 0.00027 0.00510 0.01759 0.02337 1.79905 A39 1.98504 0.00067 0.00024 0.00757 0.00855 1.99359 A40 1.88934 -0.00077 -0.00377 -0.01519 -0.01918 1.87015 A41 1.95859 -0.00010 -0.00311 -0.01329 -0.01819 1.94040 A42 1.93893 0.00017 -0.00070 -0.00060 -0.00068 1.93825 A43 1.91225 -0.00022 0.00221 0.00417 0.00655 1.91880 A44 1.90748 0.00015 0.00254 0.00012 0.00267 1.91015 A45 1.88111 0.00019 -0.00163 0.00004 -0.00162 1.87949 A46 1.92361 -0.00016 0.00047 0.00061 0.00108 1.92469 A47 2.03613 -0.00024 0.00123 -0.00059 0.00065 2.03678 A48 1.84222 -0.00007 -0.00162 0.00126 -0.00037 1.84185 A49 1.87180 0.00012 -0.00102 -0.00138 -0.00240 1.86940 A50 1.91554 -0.00008 0.00131 0.00149 0.00281 1.91835 A51 1.85274 0.00018 -0.00110 -0.00040 -0.00153 1.85121 A52 1.91819 0.00007 -0.00208 -0.00182 -0.00390 1.91429 A53 1.96127 -0.00020 0.00102 -0.00118 -0.00014 1.96113 A54 1.91256 0.00014 -0.00071 0.00092 0.00019 1.91275 A55 1.90262 -0.00010 0.00150 0.00090 0.00240 1.90501 A56 1.96770 -0.00048 -0.00173 -0.00469 -0.00612 1.96157 A57 1.96747 0.00051 0.00387 0.01729 0.02164 1.98911 A58 1.85234 0.00011 0.00198 0.00466 0.00637 1.85871 A59 1.88648 0.00016 -0.00288 -0.01740 -0.02156 1.86492 A60 1.88500 0.00030 0.00088 0.00822 0.00959 1.89459 A61 1.90230 -0.00063 -0.00213 -0.00791 -0.00983 1.89247 A62 1.87048 0.00026 -0.00736 -0.00540 -0.01275 1.85773 A63 1.91795 -0.00014 -0.00034 0.00043 0.00009 1.91804 A64 1.94312 -0.00021 0.00157 -0.00190 -0.00031 1.94282 A65 1.80927 0.00000 0.00186 0.00218 0.00398 1.81325 A66 1.95451 -0.00010 0.00296 0.00307 0.00601 1.96052 A67 1.96209 0.00021 0.00090 0.00159 0.00245 1.96454 A68 1.90279 0.00014 0.00186 -0.00221 -0.00035 1.90244 A69 1.95447 -0.00006 0.00003 0.00067 0.00071 1.95518 A70 1.94793 -0.00005 0.00031 0.00005 0.00036 1.94829 A71 1.79511 -0.00011 -0.00157 -0.00151 -0.00311 1.79201 A72 1.93602 0.00002 -0.00011 0.00281 0.00270 1.93873 A73 1.92200 0.00007 -0.00061 0.00012 -0.00049 1.92151 A74 1.93206 -0.00052 -0.00211 -0.00757 -0.00949 1.92257 A75 1.84309 0.00032 0.00272 0.00441 0.00697 1.85006 A76 1.96329 0.00007 -0.00090 -0.00168 -0.00269 1.96060 A77 1.92100 0.00016 -0.00053 -0.00250 -0.00362 1.91738 A78 1.90293 0.00019 0.00127 0.00548 0.00692 1.90984 A79 1.90053 -0.00022 -0.00044 0.00179 0.00183 1.90236 A80 1.83975 0.00004 -0.00249 0.00006 -0.00209 1.83766 A81 1.94191 0.00004 0.00038 0.00072 0.00135 1.94326 A82 1.94093 -0.00000 -0.00103 -0.00330 -0.00450 1.93644 A83 1.94128 0.00001 0.00298 0.00513 0.00720 1.94848 A84 1.91513 -0.00012 0.00028 0.00070 0.00117 1.91629 A85 1.88530 0.00003 -0.00011 -0.00314 -0.00301 1.88228 A86 1.99706 0.00014 0.00268 0.00662 0.00865 2.00571 A87 1.96215 -0.00047 -0.00530 -0.00989 -0.01485 1.94730 A88 1.81400 -0.00008 0.00048 0.00226 0.00281 1.81682 A89 1.96279 0.00041 -0.00029 -0.00221 -0.00242 1.96037 A90 1.87945 -0.00007 0.00137 0.00043 0.00201 1.88147 A91 1.83183 0.00004 0.00145 0.00354 0.00490 1.83673 A92 2.15064 0.00016 0.00019 -0.00064 -0.00047 2.15018 A93 2.00168 -0.00051 -0.00220 -0.00215 -0.00437 1.99732 A94 2.12787 0.00035 0.00244 0.00293 0.00536 2.13322 A95 2.14697 0.00005 0.00022 -0.00024 -0.00002 2.14694 A96 2.13972 0.00025 -0.00084 -0.00018 -0.00103 2.13869 A97 1.99643 -0.00030 0.00068 0.00044 0.00111 1.99754 A98 2.10089 0.00007 -0.00017 -0.00069 -0.00086 2.10003 A99 2.21810 0.00004 -0.00019 -0.00041 -0.00060 2.21751 A100 1.96419 -0.00011 0.00035 0.00110 0.00145 1.96564 A101 2.15715 0.00011 -0.00040 -0.00115 -0.00156 2.15560 A102 1.99973 -0.00017 0.00036 0.00096 0.00133 2.00106 A103 2.12628 0.00006 0.00004 0.00018 0.00023 2.12651 A104 2.09529 0.00004 -0.00000 -0.00011 -0.00012 2.09517 A105 2.06722 -0.00007 0.00060 0.00106 0.00166 2.06887 A106 2.12066 0.00003 -0.00058 -0.00095 -0.00153 2.11913 D1 -2.58139 0.00015 0.02862 -0.06303 -0.03441 -2.61580 D2 -0.65374 0.00028 0.02784 -0.04963 -0.02180 -0.67555 D3 1.56899 0.00021 0.03388 -0.06007 -0.02618 1.54281 D4 -2.70906 -0.00049 -0.01115 0.07322 0.06210 -2.64696 D5 1.68355 0.00066 -0.01089 0.07353 0.06261 1.74616 D6 -0.60711 -0.00071 -0.01344 0.07909 0.06565 -0.54146 D7 0.09889 -0.00110 0.01640 -0.08788 -0.07147 0.02741 D8 1.91494 -0.00067 0.01284 -0.07497 -0.06214 1.85280 D9 -2.08708 -0.00001 0.01164 -0.08221 -0.07057 -2.15765 D10 -1.19408 0.00161 -0.04225 0.19560 0.15325 -1.04083 D11 -3.13887 0.00020 -0.04104 0.19302 0.15224 -2.98663 D12 0.94040 -0.00131 -0.03810 0.18885 0.15059 1.09100 D13 -0.50586 0.00053 -0.00800 0.01688 0.00889 -0.49696 D14 1.39107 0.00039 -0.00938 0.00062 -0.00873 1.38234 D15 -2.62585 0.00258 -0.01205 0.02534 0.01325 -2.61260 D16 1.48169 -0.00222 0.01099 -0.08345 -0.07239 1.40930 D17 -0.46069 0.00058 0.00406 -0.09011 -0.08600 -0.54669 D18 -2.67338 -0.00079 0.00715 -0.10055 -0.09352 -2.76690 D19 2.83349 -0.00051 0.00287 -0.02232 -0.01945 2.81404 D20 0.73889 -0.00003 0.00284 -0.02223 -0.01939 0.71950 D21 -1.36390 -0.00021 0.00185 -0.02181 -0.01996 -1.38386 D22 -2.78227 0.00074 0.02254 0.14903 0.17213 -2.61015 D23 -0.67248 0.00113 0.02215 0.14806 0.16970 -0.50278 D24 1.45711 0.00073 0.02239 0.14742 0.16976 1.62688 D25 -1.41188 0.00026 -0.00531 -0.03831 -0.04300 -1.45488 D26 0.73000 0.00050 -0.00748 -0.05174 -0.05989 0.67011 D27 2.81114 0.00009 -0.00667 -0.04864 -0.05528 2.75586 D28 -2.37664 -0.00005 -0.03700 0.00664 -0.03036 -2.40700 D29 -0.42176 0.00002 -0.03883 0.00660 -0.03221 -0.45397 D30 1.76373 0.00003 -0.03678 0.00760 -0.02920 1.73454 D31 -2.66458 0.00002 0.01643 -0.03134 -0.01493 -2.67951 D32 1.64402 0.00011 0.01722 -0.02859 -0.01136 1.63266 D33 -0.51989 0.00010 0.01777 -0.02929 -0.01151 -0.53140 D34 -0.81120 0.00036 0.01419 0.22624 0.24009 -0.57111 D35 -2.88985 0.00025 0.01435 0.23064 0.24537 -2.64448 D36 1.32253 0.00028 0.01367 0.22663 0.24026 1.56279 D37 3.08622 -0.00012 -0.00541 -0.01293 -0.01797 3.06826 D38 -1.09068 -0.00006 -0.00313 -0.00632 -0.00982 -1.10049 D39 1.01187 0.00000 -0.00370 -0.01206 -0.01577 0.99611 D40 -3.05584 0.00014 -0.01214 0.00003 -0.01210 -3.06793 D41 0.00402 0.00016 -0.00648 0.00209 -0.00440 -0.00038 D42 -2.33207 -0.00001 -0.00187 -0.01332 -0.01518 -2.34725 D43 -0.10332 -0.00008 0.00027 -0.01395 -0.01368 -0.11700 D44 1.93409 0.00008 -0.00164 -0.01525 -0.01689 1.91720 D45 2.51583 -0.00007 0.00367 0.01144 0.01510 2.53092 D46 0.39225 0.00011 0.00237 0.01226 0.01461 0.40685 D47 -1.66284 0.00010 0.00229 0.01236 0.01464 -1.64820 D48 3.02818 0.00112 0.02048 0.07534 0.09539 3.12357 D49 0.90002 0.00020 0.01862 0.06222 0.08025 0.98027 D50 -1.24746 0.00044 0.01853 0.06687 0.08530 -1.16216 D51 -0.78112 -0.00026 -0.00349 -0.00563 -0.00871 -0.78983 D52 1.48584 0.00001 -0.00640 -0.01198 -0.01815 1.46769 D53 -2.82588 -0.00020 -0.00679 -0.01099 -0.01747 -2.84336 D54 1.16639 0.00014 0.00152 -0.01016 -0.00864 1.15774 D55 -0.97218 -0.00005 0.00073 -0.00987 -0.00914 -0.98132 D56 -3.04830 -0.00001 0.00247 -0.00869 -0.00621 -3.05452 D57 -1.85409 0.00014 0.00116 -0.01375 -0.01259 -1.86668 D58 2.29053 -0.00005 0.00038 -0.01346 -0.01308 2.27744 D59 0.21441 -0.00001 0.00212 -0.01228 -0.01016 0.20425 D60 0.10081 0.00009 -0.01109 -0.01183 -0.02293 0.07788 D61 -3.05292 -0.00010 -0.00730 -0.00939 -0.01671 -3.06963 D62 3.12006 0.00007 -0.01083 -0.00833 -0.01916 3.10090 D63 -0.03367 -0.00012 -0.00704 -0.00590 -0.01294 -0.04661 D64 3.05430 0.00011 0.00593 0.00702 0.01293 3.06723 D65 -0.09409 0.00009 0.00648 0.00707 0.01354 -0.08055 D66 0.03570 0.00009 0.00542 0.00337 0.00878 0.04448 D67 -3.11269 0.00008 0.00597 0.00342 0.00939 -3.10331 D68 -3.13200 -0.00012 0.00598 0.00774 0.01370 -3.11830 D69 0.02167 0.00007 0.00219 0.00531 0.00751 0.02917 D70 -0.00802 -0.00012 0.01164 0.00872 0.02036 0.01234 D71 -3.13753 0.00007 0.00786 0.00630 0.01416 -3.12337 D72 3.13068 0.00010 0.00255 -0.00293 -0.00037 3.13031 D73 -0.00796 0.00003 0.00418 -0.00171 0.00247 -0.00549 D74 0.00684 0.00009 -0.00315 -0.00392 -0.00708 -0.00024 D75 -3.13181 0.00002 -0.00152 -0.00270 -0.00423 -3.13604 D76 1.19493 0.00011 -0.03445 -0.05839 -0.09283 1.10210 D77 -3.03102 0.00015 -0.03433 -0.05865 -0.09299 -3.12401 D78 -0.91299 -0.00002 -0.03225 -0.05765 -0.08990 -1.00289 D79 -3.00145 0.00007 -0.03394 -0.05602 -0.08996 -3.09141 D80 -0.94422 0.00011 -0.03382 -0.05628 -0.09012 -1.03433 D81 1.17381 -0.00006 -0.03174 -0.05528 -0.08703 1.08678 D82 -0.88359 -0.00005 -0.03504 -0.05794 -0.09296 -0.97655 D83 1.17365 -0.00000 -0.03492 -0.05820 -0.09312 1.08052 D84 -2.99151 -0.00017 -0.03283 -0.05720 -0.09004 -3.08155 D85 -0.81749 -0.00058 -0.02259 -0.08679 -0.10935 -0.92684 D86 -3.00406 -0.00103 -0.02421 -0.09285 -0.11702 -3.12109 D87 1.22341 -0.00054 -0.02060 -0.07856 -0.09898 1.12443 D88 1.18640 0.00013 -0.01803 -0.06839 -0.08640 1.10000 D89 -1.00018 -0.00032 -0.01965 -0.07446 -0.09407 -1.09425 D90 -3.05589 0.00018 -0.01604 -0.06016 -0.07603 -3.13192 D91 -2.93435 0.00012 -0.01951 -0.07544 -0.09525 -3.02959 D92 1.16226 -0.00033 -0.02113 -0.08151 -0.10292 1.05935 D93 -0.89345 0.00016 -0.01751 -0.06721 -0.08487 -0.97833 D94 1.80568 -0.00003 -0.00568 0.00862 0.00296 1.80864 D95 -0.22247 0.00002 -0.00302 0.00941 0.00640 -0.21606 D96 -2.34177 -0.00018 -0.00681 0.00452 -0.00231 -2.34408 D97 -2.32528 0.00015 -0.00275 0.00839 0.00565 -2.31963 D98 1.92975 0.00020 -0.00010 0.00918 0.00910 1.93885 D99 -0.18955 -0.00001 -0.00388 0.00429 0.00039 -0.18916 D100 -0.26520 -0.00000 -0.00481 0.00862 0.00382 -0.26138 D101 -2.29335 0.00005 -0.00216 0.00941 0.00726 -2.28608 D102 1.87054 -0.00016 -0.00595 0.00452 -0.00145 1.86909 D103 -2.58533 -0.00006 -0.00367 -0.00455 -0.00820 -2.59353 D104 -0.50841 -0.00013 -0.00361 -0.00556 -0.00916 -0.51757 D105 1.54606 -0.00010 -0.00525 -0.00496 -0.01021 1.53585 D106 1.60379 0.00003 -0.00514 -0.00543 -0.01057 1.59322 D107 -2.60248 -0.00003 -0.00509 -0.00645 -0.01153 -2.61401 D108 -0.54801 -0.00001 -0.00673 -0.00585 -0.01258 -0.56059 D109 -0.51991 0.00006 -0.00594 -0.00645 -0.01240 -0.53231 D110 1.55701 -0.00000 -0.00589 -0.00746 -0.01335 1.54366 D111 -2.67171 0.00002 -0.00753 -0.00686 -0.01440 -2.68611 D112 3.09174 -0.00004 0.00239 0.03292 0.03543 3.12717 D113 -1.16049 0.00014 0.00413 0.03230 0.03617 -1.12432 D114 0.92312 0.00009 0.00406 0.03636 0.04047 0.96358 D115 -1.00474 -0.00018 0.00073 0.02597 0.02628 -0.97846 D116 1.02622 -0.00000 0.00247 0.02535 0.02702 1.05324 D117 3.10982 -0.00005 0.00240 0.02941 0.03132 3.14114 D118 1.03984 -0.00007 -0.00101 0.02180 0.02077 1.06062 D119 3.07080 0.00011 0.00074 0.02118 0.02151 3.09231 D120 -1.12878 0.00006 0.00067 0.02523 0.02581 -1.10297 D121 0.47937 -0.00016 0.01332 -0.00061 0.01271 0.49208 D122 -1.56113 -0.00024 0.01202 0.00253 0.01456 -1.54657 D123 2.65772 -0.00023 0.01328 0.00003 0.01332 2.67104 D124 2.47377 0.00007 0.00566 -0.00552 0.00014 2.47390 D125 0.43326 -0.00000 0.00437 -0.00238 0.00199 0.43525 D126 -1.63108 0.00001 0.00563 -0.00488 0.00075 -1.63033 D127 -1.69521 0.00006 0.01087 0.00039 0.01126 -1.68394 D128 2.54748 -0.00001 0.00957 0.00354 0.01311 2.56059 D129 0.48314 0.00000 0.01084 0.00104 0.01187 0.49501 D130 -3.01291 -0.00013 0.01093 0.02186 0.03268 -2.98023 D131 1.16358 -0.00021 0.01035 0.01813 0.02835 1.19194 D132 -0.92142 -0.00017 0.00843 0.01835 0.02678 -0.89464 D133 1.18431 0.00022 0.01214 0.02963 0.04185 1.22616 D134 -0.92239 0.00014 0.01157 0.02590 0.03753 -0.88486 D135 -3.00739 0.00018 0.00965 0.02612 0.03595 -2.97144 D136 -0.90076 0.00002 0.01117 0.02333 0.03445 -0.86630 D137 -3.00745 -0.00006 0.01060 0.01960 0.03013 -2.97732 D138 1.19073 -0.00002 0.00868 0.01982 0.02855 1.21928 D139 -1.26840 -0.00003 -0.00867 -0.03808 -0.04670 -1.31509 D140 2.74815 0.00014 -0.00328 -0.02793 -0.03111 2.71704 D141 0.73848 -0.00010 -0.00571 -0.03128 -0.03695 0.70153 D142 0.77706 0.00006 -0.00964 -0.03429 -0.04382 0.73324 D143 -1.48958 0.00022 -0.00425 -0.02414 -0.02824 -1.51781 D144 2.78394 -0.00001 -0.00669 -0.02748 -0.03407 2.74986 D145 2.87975 -0.00007 -0.00756 -0.03233 -0.03995 2.83979 D146 0.61311 0.00010 -0.00217 -0.02218 -0.02437 0.58874 D147 -1.39656 -0.00014 -0.00461 -0.02552 -0.03021 -1.42677 D148 0.20374 -0.00002 0.00767 0.00979 0.01762 0.22135 D149 -3.01841 -0.00001 0.01313 0.01163 0.02494 -2.99347 D150 2.48816 0.00012 0.00635 0.00818 0.01433 2.50248 D151 -0.73399 0.00013 0.01181 0.01003 0.02164 -0.71234 D152 -1.75672 0.00027 0.00872 0.00969 0.01843 -1.73829 D153 1.30432 0.00028 0.01418 0.01154 0.02575 1.33007 D154 -3.13236 -0.00015 -0.00423 -0.00010 -0.00433 -3.13669 D155 0.00256 -0.00017 -0.00284 0.00060 -0.00223 0.00033 D156 0.00604 -0.00007 -0.00599 -0.00142 -0.00741 -0.00137 D157 3.14096 -0.00009 -0.00460 -0.00072 -0.00531 3.13565 D158 -0.02055 0.00001 0.00169 0.00059 0.00227 -0.01827 D159 3.12793 0.00003 0.00024 -0.00015 0.00010 3.12803 D160 3.12832 0.00003 0.00109 0.00054 0.00162 3.12995 D161 -0.00639 0.00005 -0.00035 -0.00020 -0.00055 -0.00694 Item Value Threshold Converged? Maximum Force 0.003371 0.002500 NO RMS Force 0.000530 0.001667 YES Maximum Displacement 1.123024 0.010000 NO RMS Displacement 0.252397 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.478275 -0.653293 0.426443 2 15 0 2.286394 -2.379384 -1.105021 3 8 0 1.159120 -1.169518 -0.964813 4 8 0 -0.934626 -0.191237 -0.144136 5 8 0 3.564234 -1.947491 -0.232174 6 8 0 0.252132 -1.987492 1.273656 7 8 0 2.703424 -2.231583 -2.616764 8 8 0 4.167074 0.064672 -2.236165 9 8 0 -4.877411 3.116997 -1.844280 10 8 0 -2.912840 3.783505 -0.206635 11 8 0 3.914811 2.027762 0.896018 12 8 0 6.407434 1.470576 -1.615488 13 8 0 5.836721 -0.472049 2.801516 14 8 0 -3.637352 0.361542 -0.823553 15 8 0 5.467964 -0.871567 0.216476 16 8 0 1.257341 0.421200 1.093080 17 8 0 1.719569 -3.665316 -0.650766 18 8 0 6.783918 1.539085 2.523132 19 8 0 -5.155449 0.672753 1.754599 20 8 0 -8.443160 -2.490897 1.573804 21 7 0 -5.918424 0.051396 -0.330309 22 7 0 -6.809463 -0.893027 1.607144 23 6 0 -1.688448 0.866305 0.500003 24 6 0 4.067015 -0.653909 0.107899 25 6 0 -4.935196 0.891328 -1.024272 26 6 0 -2.709917 1.394004 -0.484235 27 6 0 3.755302 0.430022 -0.921613 28 6 0 -4.898263 2.384454 -0.632042 29 6 0 -3.547056 2.542167 0.101011 30 6 0 4.393175 1.731418 -0.406033 31 6 0 5.910530 1.549093 -0.267865 32 6 0 6.259857 0.279619 0.533657 33 6 0 6.300073 0.539115 2.054073 34 6 0 -5.904304 -0.008193 1.065313 35 6 0 -7.709297 -1.753948 0.938343 36 6 0 -6.750360 -0.773741 -1.064551 37 6 0 -7.623505 -1.638247 -0.506631 38 1 0 0.574614 -2.806329 0.822688 39 1 0 3.360109 -1.496407 -2.718418 40 1 0 5.121453 0.277323 -2.323661 41 1 0 -4.228599 3.835371 -1.708251 42 1 0 -3.165858 4.429130 0.471573 43 1 0 2.994591 1.724694 0.995966 44 1 0 7.376098 1.420955 -1.594056 45 1 0 5.559505 -1.189537 2.201720 46 1 0 -6.820467 -0.933331 2.619031 47 1 0 -1.008660 1.669508 0.799610 48 1 0 -2.198087 0.459208 1.378394 49 1 0 3.635962 -0.384753 1.073951 50 1 0 -5.204755 0.843364 -2.083985 51 1 0 -2.199972 1.745864 -1.391160 52 1 0 2.673806 0.568757 -0.963034 53 1 0 -5.753126 2.672623 -0.006257 54 1 0 -3.686958 2.417530 1.176053 55 1 0 4.193912 2.543586 -1.119027 56 1 0 6.340302 2.406514 0.258119 57 1 0 7.281974 -0.016566 0.264414 58 1 0 -6.654730 -0.671625 -2.138153 59 1 0 -8.266826 -2.258755 -1.113085 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1885797 0.0369908 0.0350370 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5031.8359012163 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.22056782 A.U. after 14 cycles Convg = 0.9307D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010423513 RMS 0.001461971 Step number 45 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.82D-01 RLast= 7.93D-01 DXMaxT set to 4.96D-01 Eigenvalues --- 0.00241 0.00372 0.00423 0.00518 0.00648 Eigenvalues --- 0.00754 0.00799 0.00986 0.01117 0.01132 Eigenvalues --- 0.01183 0.01307 0.01368 0.01455 0.01525 Eigenvalues --- 0.02037 0.02393 0.02508 0.02605 0.02638 Eigenvalues --- 0.02674 0.02745 0.02795 0.02836 0.03119 Eigenvalues --- 0.03240 0.03301 0.03482 0.03547 0.03733 Eigenvalues --- 0.03808 0.04286 0.04371 0.04547 0.04888 Eigenvalues --- 0.04902 0.05084 0.05156 0.05259 0.05398 Eigenvalues --- 0.05513 0.05567 0.05659 0.05739 0.05824 Eigenvalues --- 0.05874 0.06020 0.06243 0.06349 0.06494 Eigenvalues --- 0.06665 0.06775 0.07070 0.07190 0.07633 Eigenvalues --- 0.07674 0.07935 0.08255 0.08612 0.09089 Eigenvalues --- 0.10582 0.11049 0.11596 0.11970 0.12727 Eigenvalues --- 0.13692 0.13920 0.14828 0.15189 0.15360 Eigenvalues --- 0.15687 0.15791 0.15937 0.15996 0.16006 Eigenvalues --- 0.16034 0.16099 0.16152 0.16240 0.16323 Eigenvalues --- 0.16498 0.16610 0.16761 0.17164 0.17426 Eigenvalues --- 0.18127 0.18285 0.18843 0.19738 0.20160 Eigenvalues --- 0.20560 0.21354 0.21606 0.22036 0.22385 Eigenvalues --- 0.22452 0.23261 0.23776 0.24070 0.24599 Eigenvalues --- 0.24861 0.24972 0.25057 0.25538 0.25607 Eigenvalues --- 0.25900 0.26233 0.26557 0.27064 0.27796 Eigenvalues --- 0.28029 0.28198 0.29585 0.30547 0.33641 Eigenvalues --- 0.33720 0.33959 0.34076 0.34282 0.34323 Eigenvalues --- 0.34423 0.34435 0.34451 0.34512 0.34802 Eigenvalues --- 0.36231 0.37060 0.37481 0.38033 0.38758 Eigenvalues --- 0.39293 0.39938 0.41238 0.41459 0.41660 Eigenvalues --- 0.42210 0.42991 0.46665 0.48497 0.48794 Eigenvalues --- 0.49967 0.51141 0.51287 0.51349 0.51497 Eigenvalues --- 0.51827 0.52116 0.53659 0.54826 0.55464 Eigenvalues --- 0.57488 0.61031 0.61687 0.62033 0.65308 Eigenvalues --- 0.66118 0.71716 0.74193 0.79247 0.81898 Eigenvalues --- 0.84646 0.91762 0.93086 0.94262 0.94808 Eigenvalues --- 0.96298 0.97770 1.00655 1.02863 1.13112 Eigenvalues --- 1.292951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.674 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.15723872 RMS(Int)= 0.00450389 Iteration 2 RMS(Cart)= 0.01031134 RMS(Int)= 0.00004302 Iteration 3 RMS(Cart)= 0.00005633 RMS(Int)= 0.00003278 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003278 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08531 -0.00067 0.00000 0.01569 0.01569 3.10100 R2 3.00897 -0.00018 0.00000 0.00406 0.00406 3.01303 R3 3.01706 -0.00072 0.00000 -0.00650 -0.00650 3.01056 R4 2.80666 0.00154 0.00000 -0.00238 -0.00238 2.80428 R5 3.13614 -0.00723 0.00000 -0.02107 -0.02107 3.11507 R6 3.03610 -0.00109 0.00000 0.00145 0.00145 3.03755 R7 2.97662 0.00404 0.00000 0.00310 0.00310 2.97972 R8 2.79095 -0.00004 0.00000 0.00344 0.00344 2.79439 R9 2.73949 -0.00011 0.00000 -0.00113 -0.00113 2.73836 R10 2.70025 -0.00223 0.00000 -0.00513 -0.00513 2.69512 R11 1.86869 -0.00085 0.00000 0.00562 0.00562 1.87431 R12 1.87269 0.00354 0.00000 0.00740 0.00740 1.88010 R13 2.69316 0.00011 0.00000 0.00060 0.00060 2.69376 R14 1.85512 -0.00150 0.00000 -0.00255 -0.00255 1.85257 R15 2.67687 -0.00028 0.00000 -0.00039 -0.00039 2.67648 R16 1.84722 -0.00080 0.00000 -0.00090 -0.00090 1.84632 R17 2.69761 0.00065 0.00000 0.00108 0.00108 2.69869 R18 1.83295 -0.00028 0.00000 -0.00068 -0.00068 1.83227 R19 2.68047 -0.00053 0.00000 -0.00077 -0.00077 2.67970 R20 1.84056 0.00327 0.00000 0.00093 0.00093 1.84149 R21 2.71829 -0.00055 0.00000 -0.00355 -0.00355 2.71474 R22 1.83336 -0.00015 0.00000 -0.00028 -0.00028 1.83308 R23 2.53239 0.00291 0.00000 0.00305 0.00305 2.53544 R24 1.84323 0.00238 0.00000 0.00341 0.00341 1.84663 R25 2.67605 0.00015 0.00000 -0.00073 -0.00073 2.67532 R26 2.69989 -0.00079 0.00000 -0.00029 -0.00030 2.69960 R27 2.68702 -0.00075 0.00000 -0.00125 -0.00124 2.68578 R28 2.70761 0.00221 0.00000 0.00241 0.00242 2.71003 R29 2.27872 -0.00114 0.00000 -0.00123 -0.00123 2.27749 R30 2.31411 -0.00077 0.00000 -0.00140 -0.00140 2.31271 R31 2.30319 0.00005 0.00000 -0.00034 -0.00034 2.30285 R32 2.77333 -0.00004 0.00000 0.00231 0.00231 2.77565 R33 2.63988 0.00174 0.00000 0.00375 0.00375 2.64363 R34 2.61308 0.00078 0.00000 0.00109 0.00109 2.61416 R35 2.60194 0.00153 0.00000 0.00267 0.00267 2.60462 R36 2.67126 0.00080 0.00000 0.00099 0.00099 2.67225 R37 1.91382 0.00125 0.00000 0.00210 0.00210 1.91592 R38 2.86004 -0.00038 0.00000 -0.00045 -0.00045 2.85959 R39 2.06751 -0.00007 0.00000 0.00043 0.00043 2.06794 R40 2.06753 0.00019 0.00000 0.00037 0.00037 2.06790 R41 2.88576 0.00325 0.00000 0.01035 0.01034 2.89610 R42 2.06275 0.00010 0.00000 0.00198 0.00198 2.06473 R43 2.91816 0.00089 0.00000 0.00329 0.00329 2.92145 R44 2.06833 -0.00026 0.00000 -0.00049 -0.00049 2.06783 R45 2.90403 0.00025 0.00000 0.00069 0.00069 2.90472 R46 2.07557 0.00044 0.00000 0.00102 0.00102 2.07659 R47 2.90695 -0.00017 0.00000 0.00178 0.00177 2.90872 R48 2.06196 -0.00214 0.00000 -0.00146 -0.00146 2.06050 R49 2.92022 0.00097 0.00000 0.00292 0.00293 2.92315 R50 2.07478 -0.00061 0.00000 -0.00178 -0.00178 2.07300 R51 2.06216 -0.00016 0.00000 -0.00112 -0.00112 2.06103 R52 2.89979 0.00058 0.00000 -0.00075 -0.00076 2.89903 R53 2.07671 -0.00030 0.00000 -0.00060 -0.00060 2.07611 R54 2.91289 -0.00007 0.00000 -0.00215 -0.00214 2.91075 R55 2.06710 0.00023 0.00000 0.00078 0.00078 2.06788 R56 2.91571 0.00153 0.00000 0.00283 0.00283 2.91853 R57 2.07435 -0.00015 0.00000 -0.00018 -0.00018 2.07417 R58 2.74414 0.00200 0.00000 0.00383 0.00383 2.74797 R59 2.55010 0.00015 0.00000 -0.00031 -0.00031 2.54979 R60 2.04597 0.00120 0.00000 0.00253 0.00253 2.04849 R61 2.04115 0.00104 0.00000 0.00212 0.00212 2.04327 A1 1.72787 0.00309 0.00000 -0.00185 -0.00186 1.72602 A2 1.82041 -0.00324 0.00000 0.00037 0.00036 1.82077 A3 1.97412 0.00151 0.00000 -0.00197 -0.00197 1.97215 A4 1.88280 -0.00104 0.00000 -0.00746 -0.00746 1.87534 A5 2.00023 0.00106 0.00000 0.00550 0.00550 2.00573 A6 2.02716 -0.00114 0.00000 0.00396 0.00397 2.03113 A7 1.87378 -0.00640 0.00000 -0.02217 -0.02216 1.85162 A8 1.76452 0.00551 0.00000 0.02259 0.02260 1.78712 A9 1.92631 -0.00226 0.00000 0.00404 0.00399 1.93031 A10 1.86044 0.00047 0.00000 -0.00003 0.00007 1.86050 A11 1.95219 0.00083 0.00000 0.00245 0.00242 1.95461 A12 2.06974 0.00133 0.00000 -0.00762 -0.00768 2.06206 A13 2.19661 -0.01042 0.00000 -0.00283 -0.00283 2.19377 A14 2.11050 -0.00045 0.00000 -0.00728 -0.00728 2.10322 A15 2.28169 -0.00335 0.00000 -0.02007 -0.02007 2.26162 A16 1.98645 -0.00074 0.00000 -0.00146 -0.00146 1.98499 A17 1.92144 0.00133 0.00000 0.01080 0.01080 1.93224 A18 1.88344 -0.00086 0.00000 -0.00183 -0.00183 1.88161 A19 1.84494 -0.00072 0.00000 0.00101 0.00101 1.84596 A20 1.88834 0.00047 0.00000 0.00094 0.00094 1.88928 A21 1.92604 -0.00148 0.00000 -0.00651 -0.00651 1.91953 A22 1.90392 0.00005 0.00000 0.00090 0.00090 1.90482 A23 1.88634 -0.00066 0.00000 -0.00075 -0.00075 1.88559 A24 1.93717 -0.00040 0.00000 0.00085 0.00082 1.93799 A25 2.02468 0.00018 0.00000 0.00204 0.00186 2.02653 A26 2.08294 -0.00178 0.00000 -0.00153 -0.00153 2.08141 A27 2.08692 0.00147 0.00000 0.00151 0.00151 2.08843 A28 2.10727 0.00032 0.00000 -0.00006 -0.00006 2.10721 A29 2.24424 0.00034 0.00000 0.00197 0.00197 2.24621 A30 2.01075 -0.00022 0.00000 -0.00147 -0.00148 2.00928 A31 2.02815 -0.00012 0.00000 -0.00052 -0.00052 2.02763 A32 1.89268 0.00043 0.00000 0.00116 0.00116 1.89383 A33 1.91149 -0.00025 0.00000 -0.00011 -0.00011 1.91138 A34 1.90447 -0.00029 0.00000 -0.00140 -0.00140 1.90307 A35 1.91927 -0.00053 0.00000 -0.00397 -0.00397 1.91530 A36 1.91501 0.00038 0.00000 0.00224 0.00224 1.91726 A37 1.92062 0.00026 0.00000 0.00208 0.00208 1.92270 A38 1.79905 -0.00027 0.00000 -0.00897 -0.00890 1.79015 A39 1.99359 0.00036 0.00000 0.00085 0.00090 1.99449 A40 1.87015 -0.00028 0.00000 0.00863 0.00860 1.87875 A41 1.94040 -0.00117 0.00000 0.00183 0.00166 1.94206 A42 1.93825 -0.00091 0.00000 -0.00260 -0.00254 1.93571 A43 1.91880 0.00208 0.00000 -0.00005 -0.00004 1.91876 A44 1.91015 0.00005 0.00000 0.00058 0.00059 1.91074 A45 1.87949 0.00067 0.00000 0.00153 0.00151 1.88100 A46 1.92469 -0.00053 0.00000 -0.00218 -0.00218 1.92251 A47 2.03678 -0.00117 0.00000 -0.00207 -0.00206 2.03471 A48 1.84185 0.00059 0.00000 -0.00102 -0.00102 1.84082 A49 1.86940 0.00037 0.00000 0.00300 0.00301 1.87240 A50 1.91835 -0.00132 0.00000 -0.00291 -0.00290 1.91545 A51 1.85121 0.00044 0.00000 0.00205 0.00203 1.85324 A52 1.91429 0.00080 0.00000 0.00408 0.00409 1.91838 A53 1.96113 0.00026 0.00000 -0.00089 -0.00088 1.96025 A54 1.91275 0.00053 0.00000 0.00158 0.00157 1.91432 A55 1.90501 -0.00069 0.00000 -0.00378 -0.00378 1.90123 A56 1.96157 -0.00305 0.00000 -0.00580 -0.00574 1.95583 A57 1.98911 0.00071 0.00000 -0.00780 -0.00774 1.98137 A58 1.85871 0.00038 0.00000 -0.00410 -0.00413 1.85458 A59 1.86492 0.00152 0.00000 0.01302 0.01286 1.87778 A60 1.89459 0.00190 0.00000 0.00619 0.00622 1.90081 A61 1.89247 -0.00136 0.00000 -0.00096 -0.00102 1.89144 A62 1.85773 0.00149 0.00000 0.01167 0.01168 1.86941 A63 1.91804 -0.00013 0.00000 -0.00131 -0.00131 1.91673 A64 1.94282 -0.00048 0.00000 -0.00374 -0.00373 1.93908 A65 1.81325 -0.00098 0.00000 -0.00255 -0.00256 1.81068 A66 1.96052 -0.00020 0.00000 -0.00500 -0.00499 1.95553 A67 1.96454 0.00034 0.00000 0.00160 0.00159 1.96613 A68 1.90244 0.00044 0.00000 0.00040 0.00041 1.90285 A69 1.95518 -0.00004 0.00000 0.00019 0.00019 1.95537 A70 1.94829 -0.00010 0.00000 -0.00013 -0.00013 1.94815 A71 1.79201 0.00002 0.00000 0.00087 0.00086 1.79287 A72 1.93873 -0.00041 0.00000 -0.00165 -0.00165 1.93707 A73 1.92151 0.00008 0.00000 0.00036 0.00036 1.92187 A74 1.92257 -0.00024 0.00000 0.00424 0.00424 1.92681 A75 1.85006 0.00285 0.00000 0.00906 0.00905 1.85911 A76 1.96060 -0.00143 0.00000 -0.00379 -0.00379 1.95681 A77 1.91738 -0.00150 0.00000 0.00110 0.00094 1.91832 A78 1.90984 0.00086 0.00000 -0.00311 -0.00308 1.90676 A79 1.90236 -0.00055 0.00000 -0.00723 -0.00716 1.89520 A80 1.83766 -0.00026 0.00000 -0.00219 -0.00213 1.83553 A81 1.94326 -0.00147 0.00000 -0.00443 -0.00439 1.93886 A82 1.93644 0.00083 0.00000 0.00627 0.00624 1.94268 A83 1.94848 0.00179 0.00000 0.00125 0.00108 1.94956 A84 1.91629 -0.00075 0.00000 -0.00412 -0.00408 1.91221 A85 1.88228 -0.00012 0.00000 0.00314 0.00320 1.88548 A86 2.00571 -0.00119 0.00000 -0.00949 -0.00966 1.99605 A87 1.94730 0.00096 0.00000 0.00927 0.00934 1.95665 A88 1.81682 -0.00039 0.00000 -0.00670 -0.00671 1.81011 A89 1.96037 0.00101 0.00000 0.00794 0.00796 1.96833 A90 1.88147 -0.00025 0.00000 -0.00087 -0.00087 1.88059 A91 1.83673 -0.00025 0.00000 -0.00120 -0.00121 1.83553 A92 2.15018 -0.00021 0.00000 0.00061 0.00061 2.15078 A93 1.99732 0.00007 0.00000 0.00084 0.00084 1.99816 A94 2.13322 0.00012 0.00000 -0.00133 -0.00133 2.13189 A95 2.14694 -0.00025 0.00000 0.00008 0.00007 2.14702 A96 2.13869 0.00085 0.00000 0.00158 0.00157 2.14026 A97 1.99754 -0.00060 0.00000 -0.00168 -0.00168 1.99586 A98 2.10003 0.00027 0.00000 0.00103 0.00102 2.10105 A99 2.21751 0.00001 0.00000 0.00040 0.00039 2.21790 A100 1.96564 -0.00028 0.00000 -0.00140 -0.00140 1.96424 A101 2.15560 0.00007 0.00000 0.00111 0.00111 2.15670 A102 2.00106 -0.00021 0.00000 -0.00190 -0.00190 1.99916 A103 2.12651 0.00014 0.00000 0.00079 0.00080 2.12730 A104 2.09517 0.00016 0.00000 0.00020 0.00019 2.09537 A105 2.06887 -0.00030 0.00000 -0.00170 -0.00170 2.06717 A106 2.11913 0.00015 0.00000 0.00148 0.00148 2.12062 D1 -2.61580 0.00131 0.00000 0.02531 0.02531 -2.59049 D2 -0.67555 0.00036 0.00000 0.01684 0.01684 -0.65871 D3 1.54281 -0.00247 0.00000 0.02084 0.02084 1.56365 D4 -2.64696 -0.00225 0.00000 -0.04580 -0.04579 -2.69275 D5 1.74616 0.00035 0.00000 -0.04343 -0.04344 1.70271 D6 -0.54146 0.00196 0.00000 -0.04680 -0.04680 -0.58826 D7 0.02741 -0.00214 0.00000 0.02597 0.02597 0.05338 D8 1.85280 -0.00038 0.00000 0.02148 0.02148 1.87428 D9 -2.15765 -0.00081 0.00000 0.02563 0.02562 -2.13203 D10 -1.04083 -0.00063 0.00000 -0.09656 -0.09666 -1.13749 D11 -2.98663 -0.00129 0.00000 -0.09846 -0.09830 -3.08493 D12 1.09100 -0.00503 0.00000 -0.10521 -0.10527 0.98573 D13 -0.49696 -0.00780 0.00000 -0.02405 -0.02403 -0.52099 D14 1.38234 -0.00403 0.00000 -0.00777 -0.00776 1.37457 D15 -2.61260 -0.00130 0.00000 -0.01594 -0.01597 -2.62857 D16 1.40930 -0.00359 0.00000 0.01346 0.01348 1.42278 D17 -0.54669 0.00105 0.00000 0.02868 0.02868 -0.51801 D18 -2.76690 -0.00158 0.00000 0.03132 0.03129 -2.73560 D19 2.81404 -0.00037 0.00000 -0.00501 -0.00501 2.80903 D20 0.71950 0.00017 0.00000 -0.00082 -0.00082 0.71868 D21 -1.38386 0.00018 0.00000 -0.00244 -0.00244 -1.38630 D22 -2.61015 -0.00337 0.00000 -0.07562 -0.07557 -2.68571 D23 -0.50278 -0.00478 0.00000 -0.07886 -0.07893 -0.58171 D24 1.62688 -0.00210 0.00000 -0.07213 -0.07211 1.55477 D25 -1.45488 0.00042 0.00000 0.03506 0.03512 -1.41976 D26 0.67011 0.00061 0.00000 0.04196 0.04191 0.71202 D27 2.75586 -0.00041 0.00000 0.03337 0.03336 2.78922 D28 -2.40700 0.00043 0.00000 0.00496 0.00496 -2.40204 D29 -0.45397 -0.00000 0.00000 0.00733 0.00733 -0.44664 D30 1.73454 -0.00000 0.00000 0.00574 0.00574 1.74028 D31 -2.67951 0.00035 0.00000 0.01035 0.01035 -2.66916 D32 1.63266 0.00009 0.00000 0.00896 0.00897 1.64163 D33 -0.53140 0.00008 0.00000 0.00845 0.00845 -0.52296 D34 -0.57111 -0.00119 0.00000 -0.11849 -0.11853 -0.68963 D35 -2.64448 -0.00093 0.00000 -0.12727 -0.12722 -2.77170 D36 1.56279 -0.00126 0.00000 -0.12207 -0.12208 1.44071 D37 3.06826 -0.00072 0.00000 0.00059 0.00065 3.06891 D38 -1.10049 0.00048 0.00000 -0.00172 -0.00179 -1.10228 D39 0.99611 -0.00011 0.00000 0.00351 0.00352 0.99962 D40 -3.06793 0.00066 0.00000 0.00938 0.00938 -3.05855 D41 -0.00038 0.00036 0.00000 0.01108 0.01108 0.01071 D42 -2.34725 0.00111 0.00000 0.01395 0.01395 -2.33330 D43 -0.11700 0.00013 0.00000 0.01280 0.01280 -0.10420 D44 1.91720 0.00066 0.00000 0.01608 0.01608 1.93328 D45 2.53092 0.00006 0.00000 -0.01291 -0.01292 2.51801 D46 0.40685 0.00023 0.00000 -0.01145 -0.01145 0.39540 D47 -1.64820 0.00039 0.00000 -0.01022 -0.01022 -1.65842 D48 3.12357 0.00021 0.00000 -0.00673 -0.00676 3.11681 D49 0.98027 0.00055 0.00000 -0.00323 -0.00329 0.97699 D50 -1.16216 -0.00065 0.00000 -0.00262 -0.00261 -1.16477 D51 -0.78983 -0.00154 0.00000 -0.02982 -0.02973 -0.81955 D52 1.46769 -0.00028 0.00000 -0.01846 -0.01843 1.44926 D53 -2.84336 -0.00035 0.00000 -0.01936 -0.01935 -2.86271 D54 1.15774 0.00048 0.00000 0.00609 0.00608 1.16382 D55 -0.98132 0.00042 0.00000 0.00509 0.00509 -0.97623 D56 -3.05452 0.00022 0.00000 0.00326 0.00326 -3.05126 D57 -1.86668 0.00039 0.00000 0.00685 0.00684 -1.85984 D58 2.27744 0.00033 0.00000 0.00585 0.00585 2.28330 D59 0.20425 0.00012 0.00000 0.00402 0.00402 0.20826 D60 0.07788 0.00054 0.00000 0.01007 0.01006 0.08794 D61 -3.06963 -0.00015 0.00000 0.00500 0.00500 -3.06463 D62 3.10090 0.00071 0.00000 0.00940 0.00940 3.11030 D63 -0.04661 0.00002 0.00000 0.00434 0.00433 -0.04227 D64 3.06723 -0.00010 0.00000 -0.00255 -0.00255 3.06468 D65 -0.08055 -0.00006 0.00000 -0.00197 -0.00198 -0.08253 D66 0.04448 -0.00005 0.00000 -0.00168 -0.00168 0.04280 D67 -3.10331 -0.00000 0.00000 -0.00110 -0.00110 -3.10441 D68 -3.11830 -0.00063 0.00000 -0.01004 -0.01005 -3.12835 D69 0.02917 0.00006 0.00000 -0.00499 -0.00500 0.02418 D70 0.01234 -0.00069 0.00000 -0.01234 -0.01234 -0.00001 D71 -3.12337 -0.00000 0.00000 -0.00730 -0.00729 -3.13067 D72 3.13031 0.00012 0.00000 0.00622 0.00622 3.13653 D73 -0.00549 -0.00011 0.00000 0.00255 0.00255 -0.00294 D74 -0.00024 0.00018 0.00000 0.00855 0.00855 0.00831 D75 -3.13604 -0.00004 0.00000 0.00487 0.00487 -3.13116 D76 1.10210 0.00086 0.00000 0.03151 0.03151 1.13361 D77 -3.12401 0.00071 0.00000 0.03160 0.03160 -3.09241 D78 -1.00289 0.00037 0.00000 0.02730 0.02730 -0.97560 D79 -3.09141 0.00051 0.00000 0.02973 0.02974 -3.06167 D80 -1.03433 0.00035 0.00000 0.02982 0.02982 -1.00451 D81 1.08678 0.00001 0.00000 0.02552 0.02552 1.11230 D82 -0.97655 0.00073 0.00000 0.03121 0.03121 -0.94534 D83 1.08052 0.00058 0.00000 0.03130 0.03130 1.11182 D84 -3.08155 0.00024 0.00000 0.02700 0.02700 -3.05455 D85 -0.92684 0.00060 0.00000 0.03504 0.03504 -0.89180 D86 -3.12109 0.00064 0.00000 0.03941 0.03945 -3.08163 D87 1.12443 0.00047 0.00000 0.03051 0.03049 1.15492 D88 1.10000 -0.00031 0.00000 0.02542 0.02542 1.12542 D89 -1.09425 -0.00027 0.00000 0.02978 0.02983 -1.06442 D90 -3.13192 -0.00044 0.00000 0.02088 0.02087 -3.11105 D91 -3.02959 -0.00082 0.00000 0.02333 0.02330 -3.00630 D92 1.05935 -0.00078 0.00000 0.02769 0.02771 1.08705 D93 -0.97833 -0.00095 0.00000 0.01879 0.01875 -0.95958 D94 1.80864 -0.00023 0.00000 -0.00609 -0.00609 1.80255 D95 -0.21606 -0.00028 0.00000 -0.00836 -0.00836 -0.22442 D96 -2.34408 0.00004 0.00000 -0.00594 -0.00595 -2.35002 D97 -2.31963 -0.00046 0.00000 -0.00555 -0.00555 -2.32518 D98 1.93885 -0.00051 0.00000 -0.00783 -0.00782 1.93103 D99 -0.18916 -0.00019 0.00000 -0.00540 -0.00541 -0.19457 D100 -0.26138 -0.00016 0.00000 -0.00593 -0.00593 -0.26731 D101 -2.28608 -0.00020 0.00000 -0.00821 -0.00820 -2.29429 D102 1.86909 0.00012 0.00000 -0.00578 -0.00579 1.86330 D103 -2.59353 -0.00075 0.00000 0.00431 0.00431 -2.58922 D104 -0.51757 -0.00059 0.00000 0.00516 0.00516 -0.51241 D105 1.53585 -0.00067 0.00000 0.00530 0.00530 1.54115 D106 1.59322 0.00043 0.00000 0.00706 0.00706 1.60028 D107 -2.61401 0.00060 0.00000 0.00791 0.00791 -2.60610 D108 -0.56059 0.00052 0.00000 0.00805 0.00805 -0.55254 D109 -0.53231 0.00008 0.00000 0.00829 0.00829 -0.52402 D110 1.54366 0.00024 0.00000 0.00914 0.00914 1.55279 D111 -2.68611 0.00016 0.00000 0.00929 0.00928 -2.67683 D112 3.12717 -0.00121 0.00000 -0.03525 -0.03523 3.09194 D113 -1.12432 0.00123 0.00000 -0.02110 -0.02112 -1.14544 D114 0.96358 0.00017 0.00000 -0.03122 -0.03120 0.93238 D115 -0.97846 -0.00351 0.00000 -0.03822 -0.03826 -1.01672 D116 1.05324 -0.00107 0.00000 -0.02407 -0.02415 1.02909 D117 3.14114 -0.00213 0.00000 -0.03418 -0.03424 3.10691 D118 1.06062 -0.00119 0.00000 -0.02461 -0.02462 1.03600 D119 3.09231 0.00125 0.00000 -0.01046 -0.01051 3.08180 D120 -1.10297 0.00019 0.00000 -0.02057 -0.02060 -1.12356 D121 0.49208 -0.00042 0.00000 -0.00915 -0.00915 0.48293 D122 -1.54657 -0.00093 0.00000 -0.01020 -0.01020 -1.55678 D123 2.67104 -0.00051 0.00000 -0.00892 -0.00892 2.66212 D124 2.47390 0.00075 0.00000 0.00238 0.00238 2.47628 D125 0.43525 0.00023 0.00000 0.00134 0.00133 0.43658 D126 -1.63033 0.00066 0.00000 0.00262 0.00262 -1.62771 D127 -1.68394 0.00006 0.00000 -0.00445 -0.00445 -1.68839 D128 2.56059 -0.00045 0.00000 -0.00549 -0.00550 2.55509 D129 0.49501 -0.00003 0.00000 -0.00421 -0.00421 0.49080 D130 -2.98023 -0.00011 0.00000 -0.00123 -0.00123 -2.98146 D131 1.19194 0.00084 0.00000 0.00482 0.00482 1.19676 D132 -0.89464 0.00035 0.00000 0.00281 0.00283 -0.89181 D133 1.22616 -0.00066 0.00000 -0.01203 -0.01202 1.21414 D134 -0.88486 0.00029 0.00000 -0.00598 -0.00597 -0.89083 D135 -2.97144 -0.00020 0.00000 -0.00799 -0.00796 -2.97940 D136 -0.86630 -0.00047 0.00000 -0.00444 -0.00445 -0.87076 D137 -2.97732 0.00048 0.00000 0.00161 0.00160 -2.97572 D138 1.21928 -0.00001 0.00000 -0.00040 -0.00039 1.21889 D139 -1.31509 0.00107 0.00000 0.03704 0.03702 -1.27807 D140 2.71704 -0.00017 0.00000 0.02502 0.02505 2.74209 D141 0.70153 -0.00027 0.00000 0.02263 0.02264 0.72417 D142 0.73324 0.00095 0.00000 0.03222 0.03220 0.76544 D143 -1.51781 -0.00029 0.00000 0.02021 0.02023 -1.49758 D144 2.74986 -0.00039 0.00000 0.01782 0.01782 2.76768 D145 2.83979 0.00103 0.00000 0.02994 0.02990 2.86970 D146 0.58874 -0.00020 0.00000 0.01792 0.01793 0.60667 D147 -1.42677 -0.00030 0.00000 0.01553 0.01552 -1.41124 D148 0.22135 0.00014 0.00000 0.00083 0.00084 0.22220 D149 -2.99347 -0.00017 0.00000 0.00261 0.00262 -2.99085 D150 2.50248 0.00022 0.00000 0.00275 0.00273 2.50522 D151 -0.71234 -0.00009 0.00000 0.00452 0.00451 -0.70783 D152 -1.73829 0.00029 0.00000 0.00507 0.00508 -1.73321 D153 1.33007 -0.00002 0.00000 0.00685 0.00685 1.33692 D154 -3.13669 -0.00019 0.00000 -0.00337 -0.00337 -3.14006 D155 0.00033 -0.00025 0.00000 -0.00719 -0.00718 -0.00686 D156 -0.00137 0.00006 0.00000 0.00060 0.00060 -0.00076 D157 3.13565 -0.00001 0.00000 -0.00321 -0.00321 3.13244 D158 -0.01827 0.00001 0.00000 -0.00095 -0.00095 -0.01922 D159 3.12803 0.00008 0.00000 0.00299 0.00299 3.13103 D160 3.12995 -0.00003 0.00000 -0.00155 -0.00155 3.12839 D161 -0.00694 0.00003 0.00000 0.00239 0.00239 -0.00455 Item Value Threshold Converged? Maximum Force 0.010424 0.002500 NO RMS Force 0.001462 0.001667 YES Maximum Displacement 0.720020 0.010000 NO RMS Displacement 0.162804 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.452609 -0.670287 0.556089 2 15 0 2.276750 -2.440446 -0.895005 3 8 0 1.186052 -1.207374 -0.810075 4 8 0 -0.935380 -0.205162 -0.075848 5 8 0 3.568611 -1.949850 -0.073940 6 8 0 0.174108 -1.992635 1.399805 7 8 0 2.681062 -2.430294 -2.419055 8 8 0 4.294670 -0.250688 -2.289627 9 8 0 -4.802943 3.166907 -1.851568 10 8 0 -2.879226 3.774684 -0.148112 11 8 0 3.979896 2.190513 0.477858 12 8 0 6.572738 1.111539 -1.748423 13 8 0 5.667130 -0.071809 2.875775 14 8 0 -3.627678 0.371044 -0.839079 15 8 0 5.457400 -0.857915 0.345907 16 8 0 1.217409 0.400548 1.242048 17 8 0 1.702735 -3.682315 -0.333841 18 8 0 6.698022 1.849886 2.356871 19 8 0 -5.219822 0.696003 1.705320 20 8 0 -8.522762 -2.447794 1.419162 21 7 0 -5.924807 0.084225 -0.403999 22 7 0 -6.874331 -0.865674 1.504702 23 6 0 -1.727064 0.825254 0.565481 24 6 0 4.072070 -0.630311 0.124514 25 6 0 -4.913361 0.918571 -1.066001 26 6 0 -2.699897 1.385051 -0.449450 27 6 0 3.846338 0.315035 -1.060421 28 6 0 -4.870515 2.408860 -0.657085 29 6 0 -3.540478 2.538085 0.122079 30 6 0 4.519580 1.656674 -0.719883 31 6 0 6.016805 1.440117 -0.465169 32 6 0 6.263916 0.309891 0.551720 33 6 0 6.213306 0.800691 2.015205 34 6 0 -5.948907 0.018450 0.993194 35 6 0 -7.764153 -1.715664 0.807997 36 6 0 -6.744546 -0.730370 -1.164349 37 6 0 -7.639271 -1.590756 -0.635396 38 1 0 0.525323 -2.817815 0.976162 39 1 0 3.367712 -1.732478 -2.596250 40 1 0 5.264288 -0.117163 -2.345118 41 1 0 -4.147418 3.871317 -1.682215 42 1 0 -3.138269 4.412924 0.534283 43 1 0 3.017555 2.039757 0.505660 44 1 0 7.535453 1.026338 -1.665558 45 1 0 5.414127 -0.872172 2.375456 46 1 0 -6.908596 -0.915332 2.516765 47 1 0 -1.068357 1.621926 0.924547 48 1 0 -2.276431 0.384037 1.402726 49 1 0 3.595431 -0.225232 1.020350 50 1 0 -5.156305 0.880930 -2.132276 51 1 0 -2.149634 1.746927 -1.329110 52 1 0 2.775886 0.487273 -1.176081 53 1 0 -5.741965 2.696032 -0.055857 54 1 0 -3.716408 2.401342 1.189728 55 1 0 4.404687 2.345200 -1.568246 56 1 0 6.456876 2.358401 -0.064508 57 1 0 7.289418 -0.053151 0.405867 58 1 0 -6.618265 -0.622267 -2.235544 59 1 0 -8.270651 -2.205438 -1.261995 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1885205 0.0368627 0.0347794 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5020.4699833283 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.22153552 A.U. after 13 cycles Convg = 0.6121D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005758343 RMS 0.000701763 Step number 46 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.83D-01 RLast= 3.83D-01 DXMaxT set to 4.96D-01 Eigenvalues --- 0.00228 0.00275 0.00427 0.00500 0.00535 Eigenvalues --- 0.00753 0.00921 0.00987 0.01115 0.01160 Eigenvalues --- 0.01214 0.01299 0.01368 0.01496 0.01520 Eigenvalues --- 0.02037 0.02398 0.02497 0.02606 0.02639 Eigenvalues --- 0.02675 0.02746 0.02792 0.02836 0.03101 Eigenvalues --- 0.03224 0.03350 0.03447 0.03504 0.03742 Eigenvalues --- 0.03777 0.04183 0.04356 0.04480 0.04884 Eigenvalues --- 0.04920 0.05075 0.05134 0.05253 0.05400 Eigenvalues --- 0.05525 0.05539 0.05652 0.05748 0.05832 Eigenvalues --- 0.05878 0.06019 0.06251 0.06372 0.06563 Eigenvalues --- 0.06682 0.06772 0.07067 0.07337 0.07601 Eigenvalues --- 0.07640 0.07902 0.08256 0.08610 0.09358 Eigenvalues --- 0.10597 0.11074 0.11619 0.12146 0.12708 Eigenvalues --- 0.13905 0.14097 0.14883 0.15151 0.15503 Eigenvalues --- 0.15687 0.15771 0.15946 0.15999 0.16010 Eigenvalues --- 0.16034 0.16103 0.16192 0.16297 0.16477 Eigenvalues --- 0.16490 0.16689 0.16964 0.17149 0.17477 Eigenvalues --- 0.18215 0.18667 0.18999 0.19760 0.20126 Eigenvalues --- 0.20571 0.21396 0.21825 0.22008 0.22087 Eigenvalues --- 0.22430 0.23309 0.23834 0.24203 0.24554 Eigenvalues --- 0.24747 0.24877 0.25056 0.25442 0.25709 Eigenvalues --- 0.26011 0.26244 0.26531 0.27130 0.27745 Eigenvalues --- 0.27997 0.28193 0.29676 0.30546 0.33509 Eigenvalues --- 0.33645 0.33918 0.33970 0.34203 0.34288 Eigenvalues --- 0.34349 0.34424 0.34442 0.34455 0.34755 Eigenvalues --- 0.36327 0.37277 0.37482 0.37826 0.38655 Eigenvalues --- 0.38868 0.39340 0.41219 0.41456 0.41941 Eigenvalues --- 0.42130 0.43076 0.46303 0.48497 0.48795 Eigenvalues --- 0.49623 0.51023 0.51167 0.51391 0.51537 Eigenvalues --- 0.51834 0.52193 0.53573 0.54784 0.55451 Eigenvalues --- 0.57487 0.61029 0.61826 0.61964 0.65244 Eigenvalues --- 0.66034 0.71495 0.74089 0.78600 0.81879 Eigenvalues --- 0.83949 0.91942 0.92985 0.94264 0.94770 Eigenvalues --- 0.96298 0.97645 1.00684 1.02434 1.12966 Eigenvalues --- 1.298971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.834 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.86843 0.13157 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 46 vectors. Iteration 1 RMS(Cart)= 0.08154364 RMS(Int)= 0.00163735 Iteration 2 RMS(Cart)= 0.00347927 RMS(Int)= 0.00008831 Iteration 3 RMS(Cart)= 0.00000728 RMS(Int)= 0.00008824 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008824 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10100 -0.00376 -0.00206 -0.00396 -0.00602 3.09497 R2 3.01303 0.00004 -0.00053 -0.00060 -0.00114 3.01189 R3 3.01056 0.00052 0.00086 -0.00343 -0.00257 3.00799 R4 2.80428 0.00074 0.00031 0.00223 0.00254 2.80683 R5 3.11507 -0.00472 0.00277 -0.00661 -0.00384 3.11123 R6 3.03755 0.00044 -0.00019 -0.00457 -0.00476 3.03279 R7 2.97972 0.00163 -0.00041 0.00126 0.00086 2.98058 R8 2.79439 -0.00029 -0.00045 -0.00007 -0.00053 2.79386 R9 2.73836 -0.00018 0.00015 -0.00196 -0.00182 2.73654 R10 2.69512 -0.00094 0.00068 -0.00798 -0.00730 2.68782 R11 1.87431 -0.00114 -0.00074 -0.00080 -0.00154 1.87277 R12 1.88010 0.00150 -0.00097 0.00316 0.00219 1.88229 R13 2.69376 -0.00020 -0.00008 0.00149 0.00141 2.69517 R14 1.85257 -0.00023 0.00034 -0.00248 -0.00215 1.85043 R15 2.67648 -0.00098 0.00005 0.00107 0.00113 2.67760 R16 1.84632 -0.00045 0.00012 -0.00047 -0.00036 1.84596 R17 2.69869 0.00027 -0.00014 0.00223 0.00209 2.70078 R18 1.83227 0.00001 0.00009 -0.00056 -0.00047 1.83180 R19 2.67970 -0.00052 0.00010 -0.00021 -0.00010 2.67960 R20 1.84149 -0.00028 -0.00012 0.00602 0.00590 1.84739 R21 2.71474 -0.00034 0.00047 -0.00121 -0.00075 2.71400 R22 1.83308 -0.00001 0.00004 -0.00004 -0.00000 1.83308 R23 2.53544 0.00133 -0.00040 0.00187 0.00147 2.53691 R24 1.84663 0.00070 -0.00045 0.00340 0.00295 1.84958 R25 2.67532 0.00021 0.00010 0.00032 0.00042 2.67574 R26 2.69960 -0.00029 0.00004 -0.00135 -0.00132 2.69828 R27 2.68578 0.00087 0.00016 -0.00156 -0.00154 2.68424 R28 2.71003 0.00048 -0.00032 0.00711 0.00670 2.71673 R29 2.27749 -0.00048 0.00016 -0.00165 -0.00148 2.27600 R30 2.31271 -0.00040 0.00018 -0.00081 -0.00063 2.31208 R31 2.30285 -0.00007 0.00004 -0.00006 -0.00002 2.30283 R32 2.77565 -0.00028 -0.00030 0.00082 0.00051 2.77616 R33 2.64363 0.00055 -0.00049 0.00189 0.00140 2.64503 R34 2.61416 0.00020 -0.00014 0.00131 0.00117 2.61533 R35 2.60462 0.00037 -0.00035 0.00253 0.00217 2.60679 R36 2.67225 0.00030 -0.00013 -0.00026 -0.00039 2.67186 R37 1.91592 0.00033 -0.00028 0.00148 0.00121 1.91712 R38 2.85959 -0.00013 0.00006 0.00053 0.00059 2.86018 R39 2.06794 0.00001 -0.00006 0.00017 0.00011 2.06805 R40 2.06790 -0.00002 -0.00005 0.00030 0.00025 2.06815 R41 2.89610 -0.00036 -0.00136 0.00552 0.00412 2.90021 R42 2.06473 0.00051 -0.00026 -0.00045 -0.00071 2.06402 R43 2.92145 -0.00017 -0.00043 -0.00044 -0.00087 2.92058 R44 2.06783 0.00003 0.00006 -0.00040 -0.00033 2.06750 R45 2.90472 0.00015 -0.00009 0.00157 0.00148 2.90620 R46 2.07659 0.00009 -0.00013 0.00064 0.00051 2.07710 R47 2.90872 -0.00001 -0.00023 0.00002 -0.00013 2.90858 R48 2.06050 0.00070 0.00019 -0.00639 -0.00620 2.05430 R49 2.92315 0.00051 -0.00039 0.00153 0.00114 2.92429 R50 2.07300 -0.00004 0.00023 -0.00152 -0.00128 2.07171 R51 2.06103 -0.00002 0.00015 -0.00067 -0.00052 2.06052 R52 2.89903 0.00019 0.00010 0.00204 0.00229 2.90131 R53 2.07611 0.00013 0.00008 -0.00043 -0.00035 2.07575 R54 2.91075 -0.00049 0.00028 -0.00079 -0.00047 2.91029 R55 2.06788 0.00015 -0.00010 0.00082 0.00072 2.06860 R56 2.91853 0.00011 -0.00037 0.00345 0.00308 2.92161 R57 2.07417 -0.00000 0.00002 -0.00095 -0.00093 2.07324 R58 2.74797 0.00059 -0.00050 0.00285 0.00234 2.75031 R59 2.54979 0.00002 0.00004 -0.00054 -0.00050 2.54929 R60 2.04849 0.00031 -0.00033 0.00178 0.00145 2.04994 R61 2.04327 0.00025 -0.00028 0.00151 0.00123 2.04449 A1 1.72602 0.00160 0.00024 0.00794 0.00819 1.73420 A2 1.82077 -0.00236 -0.00005 -0.00377 -0.00383 1.81694 A3 1.97215 -0.00064 0.00026 -0.00130 -0.00105 1.97110 A4 1.87534 0.00036 0.00098 0.00089 0.00188 1.87722 A5 2.00573 0.00049 -0.00072 -0.00142 -0.00214 2.00359 A6 2.03113 0.00048 -0.00052 -0.00119 -0.00172 2.02941 A7 1.85162 -0.00241 0.00292 -0.01593 -0.01305 1.83857 A8 1.78712 -0.00015 -0.00297 0.00724 0.00429 1.79140 A9 1.93031 0.00043 -0.00053 -0.00218 -0.00278 1.92752 A10 1.86050 0.00186 -0.00001 0.00726 0.00724 1.86774 A11 1.95461 -0.00058 -0.00032 -0.00575 -0.00615 1.94846 A12 2.06206 0.00056 0.00101 0.00784 0.00885 2.07091 A13 2.19377 -0.00576 0.00037 0.02115 0.02152 2.21530 A14 2.10322 -0.00098 0.00096 0.00376 0.00471 2.10794 A15 2.26162 0.00014 0.00264 -0.00169 0.00095 2.26257 A16 1.98499 -0.00051 0.00019 -0.00202 -0.00183 1.98316 A17 1.93224 0.00109 -0.00142 0.00550 0.00408 1.93632 A18 1.88161 -0.00024 0.00024 0.00303 0.00328 1.88488 A19 1.84596 -0.00141 -0.00013 -0.00091 -0.00105 1.84491 A20 1.88928 0.00016 -0.00012 -0.00071 -0.00084 1.88844 A21 1.91953 0.00088 0.00086 0.00095 0.00180 1.92133 A22 1.90482 -0.00006 -0.00012 0.00002 -0.00010 1.90472 A23 1.88559 -0.00020 0.00010 -0.00106 -0.00096 1.88462 A24 1.93799 -0.00008 -0.00011 -0.00103 -0.00113 1.93686 A25 2.02653 0.00005 -0.00024 -0.02407 -0.02519 2.00134 A26 2.08141 -0.00034 0.00020 -0.00126 -0.00106 2.08035 A27 2.08843 0.00026 -0.00020 0.00075 0.00055 2.08898 A28 2.10721 0.00008 0.00001 0.00056 0.00056 2.10777 A29 2.24621 0.00013 -0.00026 0.00123 0.00097 2.24718 A30 2.00928 -0.00007 0.00019 -0.00134 -0.00115 2.00813 A31 2.02763 -0.00006 0.00007 0.00012 0.00019 2.02782 A32 1.89383 0.00077 -0.00015 0.00168 0.00153 1.89536 A33 1.91138 -0.00041 0.00001 0.00097 0.00099 1.91237 A34 1.90307 -0.00022 0.00018 -0.00195 -0.00177 1.90130 A35 1.91530 -0.00018 0.00052 -0.00453 -0.00401 1.91129 A36 1.91726 -0.00005 -0.00030 0.00296 0.00267 1.91993 A37 1.92270 0.00011 -0.00027 0.00089 0.00062 1.92332 A38 1.79015 -0.00062 0.00117 0.00998 0.01145 1.80160 A39 1.99449 0.00120 -0.00012 0.01250 0.01264 2.00713 A40 1.87875 -0.00011 -0.00113 -0.00719 -0.00841 1.87034 A41 1.94206 0.00024 -0.00022 -0.01204 -0.01292 1.92914 A42 1.93571 0.00043 0.00033 -0.00617 -0.00569 1.93002 A43 1.91876 -0.00107 0.00001 0.00294 0.00296 1.92173 A44 1.91074 -0.00009 -0.00008 0.00064 0.00056 1.91130 A45 1.88100 0.00019 -0.00020 0.00192 0.00172 1.88272 A46 1.92251 -0.00006 0.00029 -0.00134 -0.00105 1.92146 A47 2.03471 -0.00029 0.00027 -0.00331 -0.00304 2.03167 A48 1.84082 0.00013 0.00013 -0.00083 -0.00070 1.84013 A49 1.87240 0.00013 -0.00040 0.00287 0.00247 1.87488 A50 1.91545 -0.00022 0.00038 -0.00091 -0.00052 1.91492 A51 1.85324 0.00012 -0.00027 0.00168 0.00142 1.85466 A52 1.91838 0.00016 -0.00054 0.00334 0.00281 1.92119 A53 1.96025 -0.00007 0.00012 -0.00159 -0.00148 1.95877 A54 1.91432 0.00021 -0.00021 0.00206 0.00184 1.91616 A55 1.90123 -0.00020 0.00050 -0.00452 -0.00402 1.89721 A56 1.95583 0.00063 0.00076 -0.00862 -0.00778 1.94805 A57 1.98137 -0.00023 0.00102 0.00717 0.00828 1.98965 A58 1.85458 -0.00022 0.00054 -0.00342 -0.00291 1.85167 A59 1.87778 -0.00046 -0.00169 -0.00235 -0.00436 1.87342 A60 1.90081 -0.00014 -0.00082 0.01704 0.01637 1.91717 A61 1.89144 0.00043 0.00013 -0.00916 -0.00888 1.88256 A62 1.86941 -0.00004 -0.00154 0.00539 0.00386 1.87327 A63 1.91673 0.00013 0.00017 0.00049 0.00066 1.91739 A64 1.93908 0.00005 0.00049 -0.00512 -0.00463 1.93445 A65 1.81068 -0.00015 0.00034 -0.00026 0.00008 1.81076 A66 1.95553 0.00003 0.00066 -0.00297 -0.00231 1.95322 A67 1.96613 -0.00004 -0.00021 0.00300 0.00279 1.96892 A68 1.90285 0.00018 -0.00005 -0.00038 -0.00044 1.90242 A69 1.95537 0.00005 -0.00003 0.00048 0.00045 1.95583 A70 1.94815 -0.00013 0.00002 -0.00166 -0.00164 1.94651 A71 1.79287 -0.00009 -0.00011 0.00007 -0.00005 1.79282 A72 1.93707 -0.00004 0.00022 0.00073 0.00095 1.93802 A73 1.92187 0.00004 -0.00005 0.00093 0.00088 1.92276 A74 1.92681 0.00024 -0.00056 -0.00305 -0.00366 1.92316 A75 1.85911 -0.00083 -0.00119 0.01780 0.01660 1.87572 A76 1.95681 0.00056 0.00050 -0.00556 -0.00507 1.95175 A77 1.91832 0.00052 -0.00012 0.00039 0.00016 1.91848 A78 1.90676 -0.00054 0.00041 -0.00045 -0.00001 1.90675 A79 1.89520 0.00006 0.00094 -0.00884 -0.00781 1.88739 A80 1.83553 -0.00008 0.00028 -0.00442 -0.00400 1.83153 A81 1.93886 0.00009 0.00058 -0.00881 -0.00817 1.93069 A82 1.94268 0.00013 -0.00082 0.00619 0.00532 1.94800 A83 1.94956 -0.00009 -0.00014 0.00684 0.00639 1.95595 A84 1.91221 0.00017 0.00054 -0.00223 -0.00165 1.91056 A85 1.88548 -0.00021 -0.00042 0.00248 0.00217 1.88765 A86 1.99605 -0.00022 0.00127 -0.01149 -0.01063 1.98542 A87 1.95665 0.00017 -0.00123 0.00225 0.00127 1.95791 A88 1.81011 0.00001 0.00088 -0.00669 -0.00574 1.80437 A89 1.96833 0.00002 -0.00105 0.01204 0.01106 1.97940 A90 1.88059 0.00013 0.00011 0.00129 0.00149 1.88208 A91 1.83553 -0.00010 0.00016 0.00199 0.00204 1.83756 A92 2.15078 0.00009 -0.00008 0.00046 0.00037 2.15115 A93 1.99816 -0.00017 -0.00011 -0.00401 -0.00413 1.99403 A94 2.13189 0.00006 0.00018 0.00318 0.00335 2.13525 A95 2.14702 0.00006 -0.00001 0.00016 0.00015 2.14717 A96 2.14026 0.00013 -0.00021 0.00142 0.00121 2.14147 A97 1.99586 -0.00020 0.00022 -0.00162 -0.00140 1.99446 A98 2.10105 0.00010 -0.00013 0.00075 0.00061 2.10166 A99 2.21790 -0.00001 -0.00005 -0.00021 -0.00026 2.21764 A100 1.96424 -0.00009 0.00018 -0.00053 -0.00035 1.96388 A101 2.15670 0.00007 -0.00015 0.00018 0.00003 2.15673 A102 1.99916 -0.00005 0.00025 -0.00129 -0.00104 1.99812 A103 2.12730 -0.00002 -0.00010 0.00112 0.00102 2.12832 A104 2.09537 0.00001 -0.00003 0.00003 0.00000 2.09537 A105 2.06717 -0.00006 0.00022 -0.00100 -0.00078 2.06640 A106 2.12062 0.00006 -0.00020 0.00094 0.00075 2.12136 D1 -2.59049 0.00153 -0.00333 0.01329 0.00997 -2.58052 D2 -0.65871 0.00182 -0.00222 0.01588 0.01366 -0.64505 D3 1.56365 0.00029 -0.00274 0.01079 0.00805 1.57170 D4 -2.69275 -0.00091 0.00602 -0.00406 0.00197 -2.69078 D5 1.70271 0.00093 0.00572 -0.00325 0.00246 1.70517 D6 -0.58826 -0.00044 0.00616 -0.00124 0.00492 -0.58334 D7 0.05338 -0.00167 -0.00342 -0.05440 -0.05781 -0.00443 D8 1.87428 -0.00071 -0.00283 -0.04680 -0.04963 1.82465 D9 -2.13203 0.00070 -0.00337 -0.04896 -0.05233 -2.18436 D10 -1.13749 0.00187 0.01272 0.04196 0.05465 -1.08284 D11 -3.08493 0.00074 0.01293 0.03670 0.04962 -3.03531 D12 0.98573 -0.00008 0.01385 0.02388 0.03777 1.02351 D13 -0.52099 0.00138 0.00316 -0.03173 -0.02851 -0.54950 D14 1.37457 0.00097 0.00102 -0.02724 -0.02623 1.34835 D15 -2.62857 0.00273 0.00210 -0.01553 -0.01348 -2.64206 D16 1.42278 -0.00149 -0.00177 -0.05654 -0.05833 1.36445 D17 -0.51801 0.00058 -0.00377 -0.04449 -0.04824 -0.56625 D18 -2.73560 -0.00072 -0.00412 -0.04917 -0.05329 -2.78889 D19 2.80903 -0.00018 0.00066 -0.02803 -0.02737 2.78166 D20 0.71868 -0.00018 0.00011 -0.02411 -0.02401 0.69467 D21 -1.38630 0.00008 0.00032 -0.02460 -0.02428 -1.41058 D22 -2.68571 0.00138 0.00994 0.06399 0.07410 -2.61161 D23 -0.58171 0.00189 0.01038 0.06245 0.07270 -0.50900 D24 1.55477 0.00124 0.00949 0.06921 0.07866 1.63342 D25 -1.41976 0.00034 -0.00462 0.02807 0.02361 -1.39615 D26 0.71202 0.00004 -0.00551 0.02372 0.01804 0.73007 D27 2.78922 0.00029 -0.00439 0.01430 0.00990 2.79912 D28 -2.40204 0.00029 -0.00065 0.01041 0.00975 -2.39229 D29 -0.44664 0.00016 -0.00096 0.01311 0.01215 -0.43449 D30 1.74028 0.00025 -0.00076 0.01367 0.01292 1.75319 D31 -2.66916 0.00018 -0.00136 0.01075 0.00939 -2.65977 D32 1.64163 0.00016 -0.00118 0.01063 0.00945 1.65108 D33 -0.52296 0.00017 -0.00111 0.01030 0.00919 -0.51377 D34 -0.68963 0.00060 0.01559 0.09160 0.10713 -0.58251 D35 -2.77170 0.00032 0.01674 0.08225 0.09905 -2.67265 D36 1.44071 0.00046 0.01606 0.08499 0.10105 1.54176 D37 3.06891 0.00002 -0.00009 -0.02037 -0.02035 3.04856 D38 -1.10228 -0.00009 0.00024 -0.01967 -0.01954 -1.12183 D39 0.99962 -0.00020 -0.00046 -0.01831 -0.01877 0.98085 D40 -3.05855 0.00037 -0.00123 0.01034 0.00910 -3.04945 D41 0.01071 -0.00004 -0.00146 0.00478 0.00333 0.01404 D42 -2.33330 0.00027 -0.00184 0.00114 -0.00070 -2.33400 D43 -0.10420 -0.00003 -0.00168 -0.00127 -0.00296 -0.10715 D44 1.93328 0.00020 -0.00212 0.00254 0.00042 1.93370 D45 2.51801 -0.00007 0.00170 -0.00294 -0.00125 2.51676 D46 0.39540 0.00007 0.00151 -0.00153 -0.00002 0.39538 D47 -1.65842 0.00015 0.00135 0.00114 0.00249 -1.65594 D48 3.11681 0.00110 0.00089 0.08160 0.08236 -3.08401 D49 0.97699 -0.00007 0.00043 0.06688 0.06713 1.04411 D50 -1.16477 0.00084 0.00034 0.07595 0.07623 -1.08853 D51 -0.81955 0.00014 0.00391 -0.05920 -0.05508 -0.87463 D52 1.44926 0.00012 0.00242 -0.05039 -0.04782 1.40144 D53 -2.86271 0.00009 0.00255 -0.05073 -0.04802 -2.91073 D54 1.16382 0.00014 -0.00080 -0.00157 -0.00237 1.16146 D55 -0.97623 0.00018 -0.00067 -0.00221 -0.00288 -0.97911 D56 -3.05126 0.00009 -0.00043 -0.00328 -0.00371 -3.05497 D57 -1.85984 0.00013 -0.00090 -0.00203 -0.00293 -1.86277 D58 2.28330 0.00017 -0.00077 -0.00268 -0.00345 2.27985 D59 0.20826 0.00008 -0.00053 -0.00374 -0.00427 0.20399 D60 0.08794 0.00029 -0.00132 -0.00047 -0.00180 0.08614 D61 -3.06463 -0.00004 -0.00066 -0.00448 -0.00514 -3.06977 D62 3.11030 0.00031 -0.00124 0.00001 -0.00123 3.10907 D63 -0.04227 -0.00002 -0.00057 -0.00400 -0.00457 -0.04684 D64 3.06468 -0.00002 0.00034 0.00484 0.00518 3.06986 D65 -0.08253 -0.00003 0.00026 0.00563 0.00589 -0.07664 D66 0.04280 -0.00000 0.00022 0.00449 0.00471 0.04751 D67 -3.10441 -0.00001 0.00015 0.00528 0.00543 -3.09898 D68 -3.12835 -0.00030 0.00132 -0.00530 -0.00398 -3.13233 D69 0.02418 0.00003 0.00066 -0.00130 -0.00064 0.02354 D70 -0.00001 -0.00032 0.00162 -0.00433 -0.00271 -0.00272 D71 -3.13067 0.00001 0.00096 -0.00033 0.00063 -3.13004 D72 3.13653 0.00002 -0.00082 0.00742 0.00660 -3.14005 D73 -0.00294 -0.00002 -0.00034 0.00572 0.00538 0.00244 D74 0.00831 0.00005 -0.00112 0.00645 0.00533 0.01363 D75 -3.13116 0.00001 -0.00064 0.00476 0.00411 -3.12705 D76 1.13361 0.00047 -0.00415 0.01285 0.00871 1.14232 D77 -3.09241 0.00043 -0.00416 0.01336 0.00921 -3.08320 D78 -0.97560 0.00027 -0.00359 0.00799 0.00440 -0.97120 D79 -3.06167 0.00032 -0.00391 0.01238 0.00846 -3.05321 D80 -1.00451 0.00028 -0.00392 0.01289 0.00897 -0.99554 D81 1.11230 0.00012 -0.00336 0.00752 0.00416 1.11646 D82 -0.94534 0.00030 -0.00411 0.01248 0.00837 -0.93697 D83 1.11182 0.00027 -0.00412 0.01299 0.00887 1.12069 D84 -3.05455 0.00011 -0.00355 0.00762 0.00406 -3.05049 D85 -0.89180 -0.00001 -0.00461 -0.04206 -0.04663 -0.93842 D86 -3.08163 0.00020 -0.00519 -0.04365 -0.04878 -3.13042 D87 1.15492 0.00001 -0.00401 -0.04061 -0.04455 1.11037 D88 1.12542 0.00014 -0.00334 -0.02951 -0.03280 1.09262 D89 -1.06442 0.00035 -0.00393 -0.03111 -0.03496 -1.09938 D90 -3.11105 0.00016 -0.00275 -0.02806 -0.03073 3.14141 D91 -3.00630 0.00010 -0.00306 -0.04361 -0.04677 -3.05307 D92 1.08705 0.00030 -0.00365 -0.04521 -0.04893 1.03813 D93 -0.95958 0.00012 -0.00247 -0.04216 -0.04469 -1.00427 D94 1.80255 0.00009 0.00080 0.00633 0.00713 1.80968 D95 -0.22442 0.00002 0.00110 0.00361 0.00471 -0.21972 D96 -2.35002 0.00014 0.00078 0.00175 0.00254 -2.34748 D97 -2.32518 -0.00009 0.00073 0.00636 0.00709 -2.31809 D98 1.93103 -0.00015 0.00103 0.00364 0.00467 1.93570 D99 -0.19457 -0.00003 0.00071 0.00179 0.00250 -0.19207 D100 -0.26731 -0.00001 0.00078 0.00535 0.00613 -0.26118 D101 -2.29429 -0.00007 0.00108 0.00263 0.00370 -2.29058 D102 1.86330 0.00005 0.00076 0.00077 0.00153 1.86483 D103 -2.58922 -0.00013 -0.00057 0.00316 0.00259 -2.58663 D104 -0.51241 -0.00005 -0.00068 0.00357 0.00289 -0.50952 D105 1.54115 -0.00007 -0.00070 0.00503 0.00433 1.54548 D106 1.60028 0.00010 -0.00093 0.00410 0.00317 1.60345 D107 -2.60610 0.00018 -0.00104 0.00451 0.00347 -2.60263 D108 -0.55254 0.00016 -0.00106 0.00597 0.00491 -0.54763 D109 -0.52402 0.00002 -0.00109 0.00568 0.00459 -0.51943 D110 1.55279 0.00011 -0.00120 0.00610 0.00489 1.55768 D111 -2.67683 0.00009 -0.00122 0.00755 0.00633 -2.67050 D112 3.09194 0.00031 0.00463 -0.02944 -0.02477 3.06717 D113 -1.14544 -0.00024 0.00278 -0.00925 -0.00653 -1.15197 D114 0.93238 -0.00018 0.00411 -0.02009 -0.01597 0.91641 D115 -1.01672 0.00062 0.00503 -0.03739 -0.03240 -1.04912 D116 1.02909 0.00007 0.00318 -0.01720 -0.01417 1.01492 D117 3.10691 0.00012 0.00450 -0.02804 -0.02361 3.08330 D118 1.03600 0.00044 0.00324 -0.02341 -0.02017 1.01583 D119 3.08180 -0.00011 0.00138 -0.00323 -0.00194 3.07987 D120 -1.12356 -0.00006 0.00271 -0.01406 -0.01138 -1.13494 D121 0.48293 0.00020 0.00120 -0.01125 -0.01005 0.47288 D122 -1.55678 0.00002 0.00134 -0.01106 -0.00972 -1.56649 D123 2.66212 0.00010 0.00117 -0.01237 -0.01119 2.65093 D124 2.47628 0.00014 -0.00031 -0.00498 -0.00530 2.47099 D125 0.43658 -0.00004 -0.00018 -0.00479 -0.00497 0.43161 D126 -1.62771 0.00003 -0.00034 -0.00610 -0.00644 -1.63415 D127 -1.68839 0.00007 0.00059 -0.00712 -0.00653 -1.69493 D128 2.55509 -0.00012 0.00072 -0.00693 -0.00620 2.54888 D129 0.49080 -0.00004 0.00055 -0.00823 -0.00768 0.48312 D130 -2.98146 -0.00033 0.00016 0.01622 0.01638 -2.96508 D131 1.19676 -0.00034 -0.00063 0.02586 0.02525 1.22200 D132 -0.89181 -0.00013 -0.00037 0.01988 0.01955 -0.87226 D133 1.21414 -0.00043 0.00158 0.00924 0.01085 1.22499 D134 -0.89083 -0.00043 0.00079 0.01888 0.01972 -0.87111 D135 -2.97940 -0.00023 0.00105 0.01290 0.01402 -2.96538 D136 -0.87076 -0.00011 0.00059 0.01491 0.01547 -0.85528 D137 -2.97572 -0.00012 -0.00021 0.02455 0.02434 -2.95138 D138 1.21889 0.00009 0.00005 0.01858 0.01865 1.23754 D139 -1.27807 0.00014 -0.00487 0.02509 0.02025 -1.25782 D140 2.74209 0.00008 -0.00330 0.02116 0.01793 2.76002 D141 0.72417 0.00011 -0.00298 0.01123 0.00825 0.73243 D142 0.76544 0.00003 -0.00424 0.01823 0.01402 0.77946 D143 -1.49758 -0.00002 -0.00266 0.01431 0.01170 -1.48588 D144 2.76768 0.00000 -0.00234 0.00438 0.00203 2.76971 D145 2.86970 0.00005 -0.00393 0.02129 0.01736 2.88705 D146 0.60667 -0.00000 -0.00236 0.01736 0.01503 0.62171 D147 -1.41124 0.00003 -0.00204 0.00744 0.00536 -1.40588 D148 0.22220 0.00034 -0.00011 0.02401 0.02404 0.24624 D149 -2.99085 -0.00006 -0.00034 0.01839 0.01819 -2.97266 D150 2.50522 0.00020 -0.00036 0.02069 0.02017 2.52538 D151 -0.70783 -0.00020 -0.00059 0.01508 0.01432 -0.69352 D152 -1.73321 0.00030 -0.00067 0.02972 0.02908 -1.70414 D153 1.33692 -0.00010 -0.00090 0.02411 0.02323 1.36015 D154 -3.14006 -0.00006 0.00044 -0.00694 -0.00650 3.13663 D155 -0.00686 -0.00005 0.00094 -0.01060 -0.00966 -0.01651 D156 -0.00076 -0.00001 -0.00008 -0.00510 -0.00518 -0.00595 D157 3.13244 -0.00001 0.00042 -0.00877 -0.00834 3.12410 D158 -0.01922 0.00002 0.00012 0.00054 0.00066 -0.01855 D159 3.13103 0.00002 -0.00039 0.00433 0.00393 3.13496 D160 3.12839 0.00003 0.00020 -0.00030 -0.00010 3.12830 D161 -0.00455 0.00003 -0.00031 0.00348 0.00317 -0.00138 Item Value Threshold Converged? Maximum Force 0.005758 0.002500 NO RMS Force 0.000702 0.001667 YES Maximum Displacement 0.320407 0.010000 NO RMS Displacement 0.081635 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.500993 -0.664550 0.506649 2 15 0 2.312595 -2.438795 -0.977651 3 8 0 1.215189 -1.217161 -0.859696 4 8 0 -0.908579 -0.228192 -0.095827 5 8 0 3.580575 -1.954722 -0.121177 6 8 0 0.265478 -1.975271 1.378565 7 8 0 2.732304 -2.380220 -2.496908 8 8 0 4.261983 -0.130899 -2.286983 9 8 0 -4.800578 3.138802 -1.861834 10 8 0 -2.847480 3.750542 -0.194250 11 8 0 3.833773 2.162219 0.592293 12 8 0 6.494807 1.307129 -1.660010 13 8 0 5.646451 -0.273828 2.851242 14 8 0 -3.613223 0.341190 -0.841077 15 8 0 5.473751 -0.842304 0.257548 16 8 0 1.265830 0.429657 1.157705 17 8 0 1.744298 -3.696328 -0.447120 18 8 0 6.540510 1.753482 2.509686 19 8 0 -5.175627 0.690584 1.714650 20 8 0 -8.517984 -2.418752 1.488117 21 7 0 -5.908234 0.067371 -0.382389 22 7 0 -6.847093 -0.858717 1.543861 23 6 0 -1.699976 0.803012 0.542414 24 6 0 4.076342 -0.640430 0.102168 25 6 0 -4.899128 0.891614 -1.061010 26 6 0 -2.679532 1.355867 -0.470318 27 6 0 3.799351 0.358329 -1.029708 28 6 0 -4.850434 2.384332 -0.663515 29 6 0 -3.510180 2.518540 0.098304 30 6 0 4.419421 1.704739 -0.615349 31 6 0 5.923707 1.531855 -0.361560 32 6 0 6.219986 0.345015 0.574073 33 6 0 6.130363 0.708143 2.074199 34 6 0 -5.917110 0.012841 1.016210 35 6 0 -7.753687 -1.703985 0.863649 36 6 0 -6.741193 -0.748491 -1.127992 37 6 0 -7.638638 -1.595607 -0.583144 38 1 0 0.577580 -2.806513 0.938383 39 1 0 3.377643 -1.639151 -2.659681 40 1 0 5.227840 0.023013 -2.334647 41 1 0 -4.136148 3.837866 -1.706720 42 1 0 -3.089842 4.394308 0.488731 43 1 0 2.895381 1.891344 0.634007 44 1 0 7.460986 1.272978 -1.580793 45 1 0 5.457695 -1.045878 2.280036 46 1 0 -6.870943 -0.899805 2.557246 47 1 0 -1.043198 1.605740 0.891563 48 1 0 -2.241514 0.363994 1.386064 49 1 0 3.633953 -0.283234 1.034733 50 1 0 -5.151515 0.843875 -2.124503 51 1 0 -2.136644 1.711406 -1.357449 52 1 0 2.727671 0.504332 -1.139030 53 1 0 -5.715614 2.674311 -0.055852 54 1 0 -3.672819 2.396260 1.169527 55 1 0 4.291271 2.428836 -1.431336 56 1 0 6.322091 2.439714 0.102497 57 1 0 7.261594 0.041081 0.411805 58 1 0 -6.621229 -0.652246 -2.201818 59 1 0 -8.278343 -2.214709 -1.197958 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1880437 0.0372116 0.0351623 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5033.7518673594 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.22200286 A.U. after 12 cycles Convg = 0.8485D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006718473 RMS 0.000764042 Step number 47 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 3.71D-01 DXMaxT set to 7.02D-01 Eigenvalues --- 0.00230 0.00294 0.00401 0.00437 0.00570 Eigenvalues --- 0.00743 0.00916 0.00987 0.01124 0.01181 Eigenvalues --- 0.01236 0.01307 0.01380 0.01453 0.01514 Eigenvalues --- 0.02038 0.02435 0.02509 0.02607 0.02640 Eigenvalues --- 0.02674 0.02746 0.02786 0.02835 0.03034 Eigenvalues --- 0.03181 0.03325 0.03491 0.03502 0.03741 Eigenvalues --- 0.03789 0.04218 0.04367 0.04483 0.04861 Eigenvalues --- 0.04907 0.05096 0.05103 0.05312 0.05406 Eigenvalues --- 0.05518 0.05574 0.05651 0.05742 0.05831 Eigenvalues --- 0.05888 0.06006 0.06339 0.06370 0.06544 Eigenvalues --- 0.06679 0.06780 0.07090 0.07276 0.07634 Eigenvalues --- 0.07656 0.07900 0.08264 0.08610 0.09189 Eigenvalues --- 0.10607 0.11137 0.11622 0.12026 0.12764 Eigenvalues --- 0.13951 0.14020 0.14911 0.15130 0.15452 Eigenvalues --- 0.15711 0.15770 0.15944 0.15999 0.16002 Eigenvalues --- 0.16035 0.16084 0.16188 0.16296 0.16446 Eigenvalues --- 0.16523 0.16693 0.16869 0.17197 0.17379 Eigenvalues --- 0.18227 0.18832 0.18916 0.19794 0.20542 Eigenvalues --- 0.20864 0.21325 0.21864 0.22042 0.22413 Eigenvalues --- 0.23108 0.23582 0.23748 0.24261 0.24615 Eigenvalues --- 0.24866 0.25055 0.25209 0.25517 0.25861 Eigenvalues --- 0.26088 0.26480 0.26773 0.27492 0.27919 Eigenvalues --- 0.28100 0.29068 0.29650 0.30655 0.33643 Eigenvalues --- 0.33795 0.33958 0.34129 0.34286 0.34293 Eigenvalues --- 0.34423 0.34427 0.34448 0.34726 0.35335 Eigenvalues --- 0.36120 0.37009 0.37466 0.38100 0.38314 Eigenvalues --- 0.39202 0.39734 0.41202 0.41503 0.42029 Eigenvalues --- 0.42742 0.43106 0.46687 0.48496 0.48856 Eigenvalues --- 0.50504 0.51162 0.51356 0.51496 0.51768 Eigenvalues --- 0.51841 0.52462 0.53463 0.54952 0.55418 Eigenvalues --- 0.57608 0.61031 0.61807 0.62054 0.64976 Eigenvalues --- 0.66208 0.71038 0.73843 0.78581 0.81759 Eigenvalues --- 0.84973 0.91922 0.92826 0.94264 0.94826 Eigenvalues --- 0.96324 0.97566 1.00601 1.02102 1.12824 Eigenvalues --- 1.188131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.313 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.93884 -0.09500 0.15616 Cosine: 0.958 > 0.840 Length: 1.084 GDIIS step was calculated using 3 of the last 47 vectors. Iteration 1 RMS(Cart)= 0.07154035 RMS(Int)= 0.00056661 Iteration 2 RMS(Cart)= 0.00137690 RMS(Int)= 0.00001278 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00001278 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09497 -0.00461 -0.00208 -0.00354 -0.00562 3.08935 R2 3.01189 -0.00050 -0.00057 -0.00099 -0.00155 3.01034 R3 3.00799 0.00212 0.00117 0.00081 0.00199 3.00997 R4 2.80683 0.00012 0.00022 0.00060 0.00082 2.80765 R5 3.11123 -0.00255 0.00352 -0.00221 0.00131 3.11254 R6 3.03279 0.00307 0.00006 0.00060 0.00067 3.03345 R7 2.98058 0.00042 -0.00054 0.00039 -0.00015 2.98043 R8 2.79386 -0.00105 -0.00050 -0.00073 -0.00124 2.79263 R9 2.73654 0.00070 0.00029 0.00060 0.00089 2.73743 R10 2.68782 0.00088 0.00125 -0.00202 -0.00077 2.68705 R11 1.87277 -0.00164 -0.00078 -0.00149 -0.00227 1.87050 R12 1.88229 0.00075 -0.00129 0.00272 0.00143 1.88371 R13 2.69517 -0.00013 -0.00018 0.00092 0.00074 2.69591 R14 1.85043 0.00010 0.00053 -0.00037 0.00016 1.85059 R15 2.67760 -0.00124 -0.00001 -0.00136 -0.00137 2.67624 R16 1.84596 -0.00020 0.00016 0.00010 0.00026 1.84622 R17 2.70078 -0.00052 -0.00030 -0.00037 -0.00067 2.70011 R18 1.83180 0.00023 0.00013 0.00006 0.00020 1.83200 R19 2.67960 -0.00108 0.00013 -0.00218 -0.00205 2.67755 R20 1.84739 -0.00120 -0.00051 0.00091 0.00040 1.84779 R21 2.71400 -0.00004 0.00060 -0.00027 0.00033 2.71433 R22 1.83308 -0.00006 0.00004 -0.00001 0.00003 1.83311 R23 2.53691 0.00187 -0.00057 0.00235 0.00178 2.53869 R24 1.84958 -0.00061 -0.00071 0.00054 -0.00018 1.84941 R25 2.67574 0.00014 0.00009 0.00041 0.00050 2.67624 R26 2.69828 -0.00012 0.00013 -0.00037 -0.00024 2.69804 R27 2.68424 0.00167 0.00029 0.00316 0.00345 2.68770 R28 2.71673 -0.00071 -0.00079 0.00114 0.00038 2.71711 R29 2.27600 0.00001 0.00028 -0.00067 -0.00038 2.27562 R30 2.31208 -0.00018 0.00026 -0.00039 -0.00013 2.31195 R31 2.30283 -0.00025 0.00005 -0.00020 -0.00015 2.30268 R32 2.77616 -0.00044 -0.00039 0.00019 -0.00020 2.77596 R33 2.64503 0.00000 -0.00067 0.00079 0.00012 2.64515 R34 2.61533 -0.00023 -0.00024 -0.00000 -0.00024 2.61508 R35 2.60679 -0.00048 -0.00055 0.00026 -0.00029 2.60650 R36 2.67186 0.00027 -0.00013 0.00034 0.00020 2.67207 R37 1.91712 -0.00019 -0.00040 0.00033 -0.00007 1.91705 R38 2.86018 -0.00028 0.00003 -0.00035 -0.00031 2.85986 R39 2.06805 0.00001 -0.00007 0.00002 -0.00005 2.06800 R40 2.06815 -0.00021 -0.00007 -0.00042 -0.00050 2.06765 R41 2.90021 -0.00154 -0.00187 0.00072 -0.00116 2.89905 R42 2.06402 0.00056 -0.00027 0.00128 0.00102 2.06504 R43 2.92058 -0.00007 -0.00046 0.00087 0.00041 2.92099 R44 2.06750 0.00015 0.00010 0.00002 0.00012 2.06762 R45 2.90620 -0.00005 -0.00020 0.00027 0.00007 2.90627 R46 2.07710 -0.00007 -0.00019 0.00004 -0.00015 2.07695 R47 2.90858 -0.00016 -0.00027 0.00050 0.00021 2.90879 R48 2.05430 0.00159 0.00061 0.00089 0.00150 2.05580 R49 2.92429 0.00025 -0.00053 0.00150 0.00097 2.92527 R50 2.07171 0.00029 0.00036 0.00004 0.00040 2.07211 R51 2.06052 0.00017 0.00021 -0.00018 0.00002 2.06054 R52 2.90131 0.00036 -0.00002 0.00221 0.00218 2.90349 R53 2.07575 0.00032 0.00012 0.00036 0.00047 2.07623 R54 2.91029 -0.00042 0.00036 -0.00136 -0.00098 2.90931 R55 2.06860 0.00008 -0.00017 0.00032 0.00016 2.06875 R56 2.92161 -0.00099 -0.00063 -0.00110 -0.00173 2.91989 R57 2.07324 0.00021 0.00009 0.00012 0.00020 2.07344 R58 2.75031 -0.00010 -0.00074 0.00075 0.00001 2.75032 R59 2.54929 0.00011 0.00008 -0.00003 0.00005 2.54934 R60 2.04994 -0.00022 -0.00048 0.00034 -0.00014 2.04980 R61 2.04449 -0.00021 -0.00041 0.00026 -0.00015 2.04435 A1 1.73420 0.00024 -0.00021 0.00020 -0.00001 1.73419 A2 1.81694 -0.00176 0.00018 0.00172 0.00189 1.81883 A3 1.97110 0.00022 0.00037 -0.00107 -0.00070 1.97040 A4 1.87722 0.00107 0.00105 0.00124 0.00228 1.87950 A5 2.00359 0.00051 -0.00073 0.00197 0.00124 2.00483 A6 2.02941 -0.00036 -0.00051 -0.00346 -0.00398 2.02543 A7 1.83857 0.00207 0.00426 -0.00454 -0.00026 1.83831 A8 1.79140 -0.00143 -0.00379 0.00021 -0.00358 1.78783 A9 1.92752 -0.00034 -0.00045 0.00293 0.00252 1.93004 A10 1.86774 -0.00062 -0.00045 0.00196 0.00147 1.86922 A11 1.94846 0.00017 -0.00000 -0.00063 -0.00062 1.94784 A12 2.07091 0.00029 0.00066 -0.00046 0.00021 2.07112 A13 2.21530 -0.00672 -0.00087 -0.00226 -0.00314 2.21216 A14 2.10794 -0.00071 0.00085 -0.00112 -0.00027 2.10766 A15 2.26257 0.00200 0.00308 0.00366 0.00674 2.26931 A16 1.98316 -0.00022 0.00034 0.00018 0.00052 1.98369 A17 1.93632 -0.00025 -0.00194 0.00011 -0.00183 1.93450 A18 1.88488 -0.00125 0.00009 -0.00338 -0.00329 1.88159 A19 1.84491 -0.00111 -0.00009 -0.00293 -0.00302 1.84189 A20 1.88844 0.00034 -0.00010 0.00112 0.00102 1.88946 A21 1.92133 0.00120 0.00091 0.00378 0.00468 1.92601 A22 1.90472 -0.00005 -0.00013 -0.00022 -0.00035 1.90437 A23 1.88462 0.00010 0.00018 0.00091 0.00108 1.88571 A24 1.93686 0.00011 -0.00006 0.00126 0.00119 1.93805 A25 2.00134 0.00046 0.00125 -0.00121 0.00016 2.00150 A26 2.08035 -0.00036 0.00030 -0.00049 -0.00018 2.08017 A27 2.08898 0.00036 -0.00027 0.00070 0.00043 2.08941 A28 2.10777 0.00000 -0.00003 -0.00019 -0.00021 2.10756 A29 2.24718 -0.00007 -0.00037 0.00027 -0.00010 2.24708 A30 2.00813 0.00011 0.00030 -0.00001 0.00029 2.00842 A31 2.02782 -0.00003 0.00007 -0.00026 -0.00019 2.02763 A32 1.89536 0.00043 -0.00027 0.00134 0.00107 1.89643 A33 1.91237 -0.00052 -0.00004 -0.00257 -0.00261 1.90975 A34 1.90130 0.00008 0.00033 0.00038 0.00071 1.90201 A35 1.91129 0.00033 0.00086 0.00111 0.00197 1.91326 A36 1.91993 -0.00039 -0.00051 -0.00119 -0.00170 1.91823 A37 1.92332 0.00008 -0.00036 0.00091 0.00055 1.92387 A38 1.80160 -0.00093 0.00069 -0.00117 -0.00049 1.80110 A39 2.00713 0.00066 -0.00091 0.00814 0.00721 2.01434 A40 1.87034 0.00084 -0.00083 0.00126 0.00045 1.87080 A41 1.92914 0.00046 0.00053 -0.00260 -0.00204 1.92710 A42 1.93002 0.00061 0.00074 -0.00038 0.00034 1.93036 A43 1.92173 -0.00153 -0.00018 -0.00497 -0.00513 1.91659 A44 1.91130 -0.00020 -0.00013 -0.00102 -0.00115 1.91015 A45 1.88272 -0.00005 -0.00034 0.00029 -0.00005 1.88267 A46 1.92146 0.00011 0.00040 0.00005 0.00046 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0.00324 2.76326 D141 0.73243 0.00030 -0.00404 0.00796 0.00392 0.73635 D142 0.77946 -0.00034 -0.00589 0.00723 0.00136 0.78082 D143 -1.48588 -0.00018 -0.00387 0.00670 0.00282 -1.48306 D144 2.76971 0.00013 -0.00291 0.00640 0.00351 2.77322 D145 2.88705 -0.00017 -0.00573 0.01019 0.00446 2.89152 D146 0.62171 -0.00002 -0.00372 0.00966 0.00593 0.62764 D147 -1.40588 0.00029 -0.00275 0.00936 0.00661 -1.39927 D148 0.24624 0.00045 -0.00160 0.01116 0.00954 0.25578 D149 -2.97266 0.00024 -0.00152 0.00472 0.00318 -2.96948 D150 2.52538 0.00003 -0.00166 0.00754 0.00590 2.53128 D151 -0.69352 -0.00017 -0.00158 0.00110 -0.00046 -0.69398 D152 -1.70414 0.00005 -0.00257 0.00982 0.00724 -1.69689 D153 1.36015 -0.00016 -0.00249 0.00338 0.00089 1.36104 D154 3.13663 0.00005 0.00092 -0.00083 0.00010 3.13672 D155 -0.01651 0.00009 0.00171 -0.00094 0.00077 -0.01575 D156 -0.00595 0.00002 0.00022 0.00001 0.00023 -0.00572 D157 3.12410 0.00007 0.00101 -0.00011 0.00090 3.12500 D158 -0.01855 0.00000 0.00011 -0.00025 -0.00014 -0.01869 D159 3.13496 -0.00005 -0.00071 -0.00012 -0.00083 3.13413 D160 3.12830 0.00003 0.00025 0.00061 0.00086 3.12916 D161 -0.00138 -0.00002 -0.00057 0.00074 0.00017 -0.00120 Item Value Threshold Converged? Maximum Force 0.006718 0.002500 NO RMS Force 0.000764 0.001667 YES Maximum Displacement 0.268505 0.010000 NO RMS Displacement 0.071569 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.502203 -0.700614 0.454818 2 15 0 2.350974 -2.402200 -1.059828 3 8 0 1.237949 -1.196361 -0.918328 4 8 0 -0.909727 -0.274255 -0.147123 5 8 0 3.601166 -1.932312 -0.169321 6 8 0 0.287915 -2.040347 1.289226 7 8 0 2.787935 -2.285458 -2.570759 8 8 0 4.251707 0.004408 -2.268526 9 8 0 -4.802964 3.110662 -1.878141 10 8 0 -2.815943 3.694523 -0.243807 11 8 0 3.845375 2.130073 0.739538 12 8 0 6.480705 1.418082 -1.590083 13 8 0 5.703519 -0.401586 2.842498 14 8 0 -3.658239 0.298659 -0.853348 15 8 0 5.496251 -0.826578 0.223160 16 8 0 1.241003 0.387414 1.146049 17 8 0 1.792477 -3.683632 -0.580362 18 8 0 6.570620 1.652073 2.598710 19 8 0 -5.180495 0.707734 1.722516 20 8 0 -8.574669 -2.348969 1.575000 21 7 0 -5.950007 0.072937 -0.357986 22 7 0 -6.876709 -0.817433 1.591007 23 6 0 -1.722788 0.728684 0.509723 24 6 0 4.093871 -0.625482 0.097724 25 6 0 -4.936508 0.872629 -1.058839 26 6 0 -2.699958 1.295374 -0.497403 27 6 0 3.798134 0.423070 -0.982358 28 6 0 -4.852759 2.367272 -0.673765 29 6 0 -3.499917 2.479944 0.070129 30 6 0 4.414055 1.749084 -0.501044 31 6 0 5.923971 1.575936 -0.275451 32 6 0 6.239967 0.346318 0.595396 33 6 0 6.164053 0.628038 2.112736 34 6 0 -5.940222 0.032936 1.041159 35 6 0 -7.807410 -1.653794 0.932461 36 6 0 -6.807519 -0.735752 -1.083050 37 6 0 -7.711476 -1.561725 -0.516861 38 1 0 0.611331 -2.852951 0.825732 39 1 0 3.409447 -1.517217 -2.701809 40 1 0 5.219072 0.151682 -2.307501 41 1 0 -4.108758 3.784332 -1.741255 42 1 0 -3.035724 4.351010 0.434840 43 1 0 2.918667 1.823507 0.797293 44 1 0 7.448253 1.394917 -1.524575 45 1 0 5.517613 -1.145209 2.234018 46 1 0 -6.886516 -0.848351 2.604948 47 1 0 -1.078881 1.528867 0.887436 48 1 0 -2.267814 0.260371 1.334831 49 1 0 3.664352 -0.306902 1.050703 50 1 0 -5.206121 0.821544 -2.118008 51 1 0 -2.156633 1.632384 -1.391373 52 1 0 2.723405 0.564906 -1.073609 53 1 0 -5.703488 2.678291 -0.055810 54 1 0 -3.651193 2.372705 1.144636 55 1 0 4.269039 2.515839 -1.274466 56 1 0 6.324349 2.462912 0.225968 57 1 0 7.282550 0.059786 0.408821 58 1 0 -6.702193 -0.651793 -2.159362 59 1 0 -8.371049 -2.175192 -1.115991 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1892745 0.0368270 0.0349577 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5029.5097092621 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.22241060 A.U. after 12 cycles Convg = 0.4690D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007628330 RMS 0.000601011 Step number 48 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.34D+00 RLast= 2.06D-01 DXMaxT set to 7.02D-01 Eigenvalues --- 0.00230 0.00297 0.00407 0.00439 0.00580 Eigenvalues --- 0.00710 0.00954 0.00985 0.01143 0.01193 Eigenvalues --- 0.01239 0.01314 0.01386 0.01499 0.01591 Eigenvalues --- 0.02041 0.02434 0.02549 0.02606 0.02641 Eigenvalues --- 0.02674 0.02746 0.02762 0.02836 0.02901 Eigenvalues --- 0.03260 0.03333 0.03482 0.03511 0.03701 Eigenvalues --- 0.03794 0.04183 0.04404 0.04504 0.04858 Eigenvalues --- 0.04883 0.05067 0.05117 0.05294 0.05405 Eigenvalues --- 0.05537 0.05592 0.05674 0.05753 0.05820 Eigenvalues --- 0.05890 0.06016 0.06324 0.06369 0.06605 Eigenvalues --- 0.06720 0.06791 0.07090 0.07254 0.07650 Eigenvalues --- 0.07653 0.07921 0.08279 0.08630 0.08970 Eigenvalues --- 0.10617 0.11161 0.11627 0.12078 0.12741 Eigenvalues --- 0.13921 0.14159 0.14929 0.14975 0.15411 Eigenvalues --- 0.15757 0.15799 0.15947 0.15998 0.16002 Eigenvalues --- 0.16047 0.16085 0.16159 0.16280 0.16418 Eigenvalues --- 0.16503 0.16664 0.16882 0.17236 0.17291 Eigenvalues --- 0.18206 0.18743 0.18949 0.19785 0.20468 Eigenvalues --- 0.20584 0.21338 0.21910 0.22068 0.22417 Eigenvalues --- 0.22674 0.23359 0.23700 0.24207 0.24606 Eigenvalues --- 0.24865 0.25045 0.25085 0.25498 0.25912 Eigenvalues --- 0.26080 0.26434 0.26613 0.27179 0.27898 Eigenvalues --- 0.28067 0.28297 0.29644 0.30593 0.33643 Eigenvalues --- 0.33889 0.33960 0.34134 0.34274 0.34288 Eigenvalues --- 0.34414 0.34429 0.34451 0.34632 0.34870 Eigenvalues --- 0.36304 0.36704 0.37526 0.37985 0.38177 Eigenvalues --- 0.39088 0.39898 0.41175 0.41536 0.41868 Eigenvalues --- 0.42678 0.43178 0.46491 0.48497 0.48885 Eigenvalues --- 0.50308 0.51162 0.51371 0.51435 0.51530 Eigenvalues --- 0.51849 0.52331 0.53365 0.54945 0.55292 Eigenvalues --- 0.57572 0.61031 0.61596 0.62035 0.64716 Eigenvalues --- 0.66374 0.70644 0.73442 0.78356 0.81641 Eigenvalues --- 0.86178 0.91190 0.92377 0.94265 0.94831 Eigenvalues --- 0.96308 0.97486 1.00198 1.01374 1.07640 Eigenvalues --- 1.154721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.167 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.26302 -0.04653 -0.27678 0.06030 Cosine: 0.899 > 0.710 Length: 1.000 GDIIS step was calculated using 4 of the last 48 vectors. Iteration 1 RMS(Cart)= 0.09499407 RMS(Int)= 0.00088378 Iteration 2 RMS(Cart)= 0.00270930 RMS(Int)= 0.00002687 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00002687 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08935 -0.00271 -0.00373 -0.00270 -0.00642 3.08293 R2 3.01034 -0.00003 -0.00090 -0.00076 -0.00166 3.00868 R3 3.00997 0.00152 0.00036 0.00170 0.00205 3.01203 R4 2.80765 0.00012 0.00091 0.00132 0.00223 2.80987 R5 3.11254 -0.00283 0.00078 -0.00238 -0.00159 3.11095 R6 3.03345 0.00186 -0.00094 0.00397 0.00302 3.03648 R7 2.98043 0.00043 -0.00004 0.00012 0.00008 2.98051 R8 2.79263 -0.00057 -0.00065 -0.00030 -0.00095 2.79168 R9 2.73743 0.00079 -0.00009 0.00280 0.00270 2.74014 R10 2.68705 -0.00015 -0.00147 0.00076 -0.00071 2.68634 R11 1.87050 -0.00075 -0.00127 -0.00031 -0.00158 1.86891 R12 1.88371 0.00030 0.00040 0.00408 0.00448 1.88819 R13 2.69591 -0.00024 0.00046 0.00118 0.00165 2.69756 R14 1.85059 0.00012 -0.00027 0.00016 -0.00011 1.85048 R15 2.67624 -0.00070 -0.00009 -0.00266 -0.00275 2.67349 R16 1.84622 -0.00012 0.00005 -0.00025 -0.00020 1.84602 R17 2.70011 -0.00032 0.00021 -0.00186 -0.00165 2.69846 R18 1.83200 0.00011 -0.00001 0.00018 0.00017 1.83217 R19 2.67755 -0.00033 -0.00052 -0.00219 -0.00270 2.67484 R20 1.84779 -0.00090 0.00133 -0.00108 0.00025 1.84804 R21 2.71433 -0.00000 0.00014 -0.00062 -0.00048 2.71385 R22 1.83311 -0.00010 0.00002 -0.00027 -0.00025 1.83286 R23 2.53869 0.00132 0.00060 0.00350 0.00410 2.54279 R24 1.84941 -0.00055 0.00039 0.00015 0.00054 1.84995 R25 2.67624 -0.00005 0.00027 0.00007 0.00034 2.67658 R26 2.69804 0.00007 -0.00033 0.00002 -0.00031 2.69772 R27 2.68770 0.00043 0.00065 0.00317 0.00377 2.69147 R28 2.71711 -0.00072 0.00140 -0.00180 -0.00042 2.71669 R29 2.27562 0.00022 -0.00035 -0.00015 -0.00050 2.27512 R30 2.31195 0.00000 -0.00009 -0.00043 -0.00051 2.31144 R31 2.30268 -0.00014 -0.00002 -0.00039 -0.00041 2.30227 R32 2.77596 -0.00015 -0.00008 -0.00004 -0.00012 2.77583 R33 2.64515 -0.00005 0.00011 0.00130 0.00141 2.64655 R34 2.61508 -0.00015 0.00012 -0.00017 -0.00005 2.61503 R35 2.60650 -0.00037 0.00023 -0.00010 0.00013 2.60663 R36 2.67207 0.00022 -0.00009 0.00104 0.00095 2.67302 R37 1.91705 -0.00015 0.00012 0.00040 0.00051 1.91756 R38 2.85986 -0.00020 0.00007 -0.00117 -0.00110 2.85877 R39 2.06800 -0.00001 -0.00002 -0.00017 -0.00019 2.06781 R40 2.06765 -0.00011 -0.00010 -0.00062 -0.00072 2.06693 R41 2.89905 -0.00093 -0.00004 -0.00014 -0.00019 2.89886 R42 2.06504 0.00008 -0.00001 0.00028 0.00027 2.06531 R43 2.92099 0.00016 -0.00028 0.00230 0.00202 2.92301 R44 2.06762 0.00006 -0.00001 0.00016 0.00015 2.06777 R45 2.90627 -0.00011 0.00030 -0.00022 0.00008 2.90634 R46 2.07695 -0.00005 0.00001 0.00003 0.00004 2.07698 R47 2.90879 0.00000 -0.00008 -0.00008 -0.00015 2.90864 R48 2.05580 0.00087 -0.00086 0.00270 0.00184 2.05764 R49 2.92527 0.00021 0.00033 0.00141 0.00174 2.92701 R50 2.07211 0.00012 -0.00007 0.00027 0.00021 2.07232 R51 2.06054 0.00014 -0.00004 0.00034 0.00030 2.06084 R52 2.90349 0.00016 0.00111 0.00149 0.00266 2.90615 R53 2.07623 0.00012 0.00008 0.00062 0.00071 2.07694 R54 2.90931 -0.00004 -0.00023 -0.00077 -0.00098 2.90833 R55 2.06875 -0.00001 0.00015 0.00020 0.00035 2.06910 R56 2.91989 -0.00068 0.00004 -0.00283 -0.00279 2.91710 R57 2.07344 0.00016 -0.00014 0.00063 0.00050 2.07394 R58 2.75032 -0.00014 0.00028 0.00078 0.00106 2.75139 R59 2.54934 0.00010 -0.00008 0.00010 0.00002 2.54936 R60 2.04980 -0.00017 0.00012 0.00036 0.00048 2.05028 R61 2.04435 -0.00015 0.00010 0.00030 0.00040 2.04474 A1 1.73419 0.00060 0.00188 -0.00076 0.00111 1.73530 A2 1.81883 -0.00170 -0.00035 0.00136 0.00099 1.81981 A3 1.97040 0.00005 -0.00029 -0.00041 -0.00072 1.96968 A4 1.87950 0.00053 0.00146 0.00303 0.00449 1.88399 A5 2.00483 0.00067 -0.00047 0.00435 0.00389 2.00872 A6 2.02543 -0.00023 -0.00166 -0.00680 -0.00847 2.01697 A7 1.83831 -0.00101 -0.00156 -0.00426 -0.00582 1.83249 A8 1.78783 -0.00020 -0.00138 -0.00146 -0.00283 1.78499 A9 1.93004 0.00001 -0.00018 0.00293 0.00275 1.93279 A10 1.86922 0.00020 0.00195 0.00156 0.00349 1.87271 A11 1.94784 0.00045 -0.00164 0.00035 -0.00131 1.94653 A12 2.07112 0.00032 0.00244 0.00014 0.00257 2.07369 A13 2.21216 -0.00763 0.00400 -0.02417 -0.02017 2.19199 A14 2.10766 0.00003 0.00139 0.00075 0.00214 2.10980 A15 2.26931 -0.00269 0.00319 -0.00436 -0.00117 2.26814 A16 1.98369 -0.00014 -0.00017 0.00187 0.00170 1.98538 A17 1.93450 -0.00043 -0.00025 -0.00436 -0.00461 1.92988 A18 1.88159 -0.00099 -0.00005 -0.00545 -0.00550 1.87609 A19 1.84189 -0.00035 -0.00108 -0.00098 -0.00206 1.83983 A20 1.88946 0.00026 0.00003 0.00242 0.00245 1.89191 A21 1.92601 0.00015 0.00202 0.00232 0.00434 1.93035 A22 1.90437 -0.00004 -0.00017 0.00056 0.00039 1.90476 A23 1.88571 -0.00018 0.00012 -0.00081 -0.00069 1.88502 A24 1.93805 0.00011 0.00002 0.00151 0.00152 1.93957 A25 2.00150 0.00010 -0.00552 0.00224 -0.00355 1.99795 A26 2.08017 -0.00008 -0.00018 -0.00014 -0.00032 2.07985 A27 2.08941 0.00013 0.00014 0.00038 0.00052 2.08993 A28 2.10756 -0.00005 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0.00693 0.01017 2.77343 D141 0.73635 0.00011 0.00145 0.00835 0.00980 0.74615 D142 0.78082 0.00007 0.00145 0.00564 0.00711 0.78793 D143 -1.48306 -0.00004 0.00206 0.00602 0.00810 -1.47496 D144 2.77322 0.00006 0.00029 0.00744 0.00773 2.78095 D145 2.89152 0.00007 0.00313 0.00660 0.00973 2.90125 D146 0.62764 -0.00004 0.00373 0.00698 0.01072 0.63836 D147 -1.39927 0.00005 0.00196 0.00840 0.01036 -1.38892 D148 0.25578 -0.00002 0.00766 -0.00899 -0.00129 0.25449 D149 -2.96948 0.00010 0.00462 -0.00983 -0.00518 -2.97466 D150 2.53128 -0.00015 0.00575 -0.01173 -0.00602 2.52526 D151 -0.69398 -0.00003 0.00271 -0.01257 -0.00991 -0.70388 D152 -1.69689 -0.00019 0.00789 -0.01168 -0.00378 -1.70067 D153 1.36104 -0.00007 0.00485 -0.01252 -0.00767 1.35337 D154 3.13672 0.00007 -0.00118 0.00407 0.00289 3.13961 D155 -0.01575 0.00009 -0.00146 0.00406 0.00261 -0.01314 D156 -0.00572 0.00002 -0.00110 0.00294 0.00184 -0.00388 D157 3.12500 0.00004 -0.00138 0.00293 0.00156 3.12655 D158 -0.01869 -0.00001 0.00016 -0.00173 -0.00156 -0.02025 D159 3.13413 -0.00004 0.00045 -0.00172 -0.00126 3.13287 D160 3.12916 -0.00000 0.00030 -0.00069 -0.00039 3.12877 D161 -0.00120 -0.00003 0.00059 -0.00068 -0.00010 -0.00130 Item Value Threshold Converged? Maximum Force 0.007628 0.002500 NO RMS Force 0.000601 0.001667 YES Maximum Displacement 0.377945 0.010000 NO RMS Displacement 0.095574 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.534506 -0.715009 0.348330 2 15 0 2.389707 -2.381494 -1.161268 3 8 0 1.263271 -1.187889 -1.032539 4 8 0 -0.890188 -0.308584 -0.234701 5 8 0 3.593930 -1.921871 -0.201835 6 8 0 0.358135 -2.062708 1.180860 7 8 0 2.885876 -2.215178 -2.649141 8 8 0 4.264565 0.105062 -2.232912 9 8 0 -4.816402 3.047430 -1.949486 10 8 0 -2.781609 3.649496 -0.382077 11 8 0 3.760632 2.105083 0.845558 12 8 0 6.456470 1.513744 -1.448341 13 8 0 5.597974 -0.486166 2.888225 14 8 0 -3.676081 0.251169 -0.882626 15 8 0 5.473356 -0.803493 0.246683 16 8 0 1.266455 0.377115 1.042916 17 8 0 1.826170 -3.680353 -0.739623 18 8 0 6.446264 1.587017 2.752055 19 8 0 -5.120971 0.752026 1.724229 20 8 0 -8.524945 -2.296927 1.762955 21 7 0 -5.952680 0.061847 -0.315099 22 7 0 -6.822202 -0.772042 1.685389 23 6 0 -1.708603 0.688383 0.427722 24 6 0 4.068154 -0.617860 0.107146 25 6 0 -4.954161 0.832984 -1.067427 26 6 0 -2.698652 1.244197 -0.571986 27 6 0 3.775934 0.463868 -0.940543 28 6 0 -4.844203 2.337611 -0.726008 29 6 0 -3.471306 2.453231 -0.018272 30 6 0 4.361801 1.777830 -0.393411 31 6 0 5.870545 1.618968 -0.141429 32 6 0 6.187110 0.363063 0.689884 33 6 0 6.064617 0.580270 2.213272 34 6 0 -5.901840 0.061320 1.084473 35 6 0 -7.776832 -1.621385 1.078667 36 6 0 -6.836215 -0.761265 -0.990969 37 6 0 -7.726241 -1.566808 -0.375402 38 1 0 0.641673 -2.873646 0.690881 39 1 0 3.479126 -1.415674 -2.734157 40 1 0 5.232148 0.255650 -2.233988 41 1 0 -4.103231 3.707635 -1.850496 42 1 0 -2.973619 4.327879 0.283461 43 1 0 2.843659 1.767260 0.882971 44 1 0 7.422754 1.514903 -1.364580 45 1 0 5.439709 -1.206280 2.244227 46 1 0 -6.798074 -0.779179 2.699807 47 1 0 -1.067462 1.492214 0.802090 48 1 0 -2.245253 0.213969 1.254326 49 1 0 3.623337 -0.329440 1.062872 50 1 0 -5.255133 0.756110 -2.116626 51 1 0 -2.168434 1.550154 -1.484819 52 1 0 2.699849 0.590990 -1.047750 53 1 0 -5.674563 2.673292 -0.093234 54 1 0 -3.598376 2.377379 1.062189 55 1 0 4.223700 2.570315 -1.142305 56 1 0 6.247677 2.494297 0.397484 57 1 0 7.240026 0.102358 0.522952 58 1 0 -6.764383 -0.705759 -2.072126 59 1 0 -8.408002 -2.191758 -0.937035 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1879274 0.0370399 0.0353322 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5041.5277920786 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.22252383 A.U. after 13 cycles Convg = 0.1910D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005510920 RMS 0.000759747 Step number 49 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.95D-01 RLast= 2.26D-01 DXMaxT set to 7.02D-01 Eigenvalues --- 0.00225 0.00323 0.00341 0.00525 0.00621 Eigenvalues --- 0.00731 0.00963 0.00989 0.01129 0.01220 Eigenvalues --- 0.01222 0.01315 0.01433 0.01494 0.01637 Eigenvalues --- 0.02042 0.02403 0.02538 0.02597 0.02631 Eigenvalues --- 0.02649 0.02680 0.02747 0.02819 0.02840 Eigenvalues --- 0.03257 0.03317 0.03494 0.03507 0.03666 Eigenvalues --- 0.03794 0.04185 0.04402 0.04505 0.04822 Eigenvalues --- 0.04867 0.05020 0.05121 0.05303 0.05397 Eigenvalues --- 0.05539 0.05597 0.05660 0.05770 0.05812 Eigenvalues --- 0.05890 0.06019 0.06287 0.06394 0.06588 Eigenvalues --- 0.06754 0.06908 0.07091 0.07240 0.07635 Eigenvalues --- 0.07687 0.07921 0.08285 0.08513 0.08646 Eigenvalues --- 0.10625 0.11184 0.11631 0.12169 0.12739 Eigenvalues --- 0.13754 0.14086 0.14922 0.15265 0.15438 Eigenvalues --- 0.15771 0.15788 0.15953 0.15985 0.16007 Eigenvalues --- 0.16041 0.16052 0.16198 0.16350 0.16376 Eigenvalues --- 0.16581 0.16729 0.16965 0.17191 0.17666 Eigenvalues --- 0.18240 0.18697 0.18904 0.19755 0.20498 Eigenvalues --- 0.21100 0.21386 0.21587 0.22066 0.22417 Eigenvalues --- 0.22530 0.23383 0.23703 0.24477 0.24604 Eigenvalues --- 0.24875 0.24897 0.25084 0.25531 0.25948 Eigenvalues --- 0.26054 0.26340 0.26641 0.27310 0.27892 Eigenvalues --- 0.28016 0.28309 0.29645 0.30574 0.33646 Eigenvalues --- 0.33887 0.33960 0.34103 0.34282 0.34329 Eigenvalues --- 0.34402 0.34428 0.34444 0.34453 0.34781 Eigenvalues --- 0.36618 0.37358 0.37523 0.38090 0.38771 Eigenvalues --- 0.39313 0.40782 0.41203 0.41570 0.41875 Eigenvalues --- 0.42659 0.45004 0.48074 0.48498 0.49150 Eigenvalues --- 0.51065 0.51151 0.51235 0.51426 0.51826 Eigenvalues --- 0.51934 0.53284 0.54680 0.55144 0.56860 Eigenvalues --- 0.58980 0.61032 0.61829 0.62897 0.65569 Eigenvalues --- 0.66338 0.70732 0.73776 0.78444 0.81942 Eigenvalues --- 0.86178 0.90712 0.92844 0.94269 0.94826 Eigenvalues --- 0.96251 0.97532 1.00478 1.02004 1.04977 Eigenvalues --- 1.158631000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.394 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.62498 0.72368 -0.64347 0.41745 -0.12265 Cosine: 0.788 > 0.670 Length: 1.395 GDIIS step was calculated using 5 of the last 49 vectors. Iteration 1 RMS(Cart)= 0.07516617 RMS(Int)= 0.00088398 Iteration 2 RMS(Cart)= 0.00207124 RMS(Int)= 0.00003111 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00003110 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003110 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08293 0.00119 0.00415 -0.00082 0.00332 3.08625 R2 3.00868 -0.00009 0.00092 -0.00071 0.00021 3.00889 R3 3.01203 0.00087 -0.00012 0.00084 0.00072 3.01275 R4 2.80987 -0.00138 -0.00159 0.00010 -0.00149 2.80839 R5 3.11095 0.00135 -0.00040 -0.00201 -0.00241 3.10854 R6 3.03648 0.00259 0.00068 0.00085 0.00153 3.03800 R7 2.98051 0.00016 0.00005 0.00124 0.00128 2.98179 R8 2.79168 -0.00050 0.00050 0.00029 0.00079 2.79247 R9 2.74014 0.00069 -0.00031 0.00104 0.00073 2.74086 R10 2.68634 0.00092 0.00152 -0.00025 0.00127 2.68761 R11 1.86891 -0.00036 0.00095 0.00025 0.00120 1.87011 R12 1.88819 -0.00063 -0.00092 0.00079 -0.00013 1.88806 R13 2.69756 -0.00028 -0.00070 -0.00101 -0.00171 2.69585 R14 1.85048 0.00033 0.00041 0.00057 0.00099 1.85147 R15 2.67349 0.00009 0.00018 -0.00160 -0.00143 2.67206 R16 1.84602 0.00012 0.00016 0.00019 0.00035 1.84637 R17 2.69846 -0.00002 -0.00010 0.00020 0.00010 2.69857 R18 1.83217 -0.00002 0.00006 0.00002 0.00008 1.83225 R19 2.67484 -0.00054 0.00024 -0.00129 -0.00106 2.67378 R20 1.84804 -0.00046 -0.00158 -0.00112 -0.00270 1.84534 R21 2.71385 0.00024 0.00008 -0.00012 -0.00004 2.71381 R22 1.83286 0.00000 0.00007 -0.00012 -0.00005 1.83282 R23 2.54279 -0.00004 -0.00097 0.00123 0.00026 2.54305 R24 1.84995 -0.00085 -0.00072 -0.00026 -0.00098 1.84897 R25 2.67658 -0.00007 -0.00017 -0.00102 -0.00119 2.67539 R26 2.69772 0.00027 0.00038 0.00045 0.00083 2.69855 R27 2.69147 -0.00015 0.00009 0.00020 0.00036 2.69183 R28 2.71669 -0.00041 -0.00139 -0.00050 -0.00188 2.71481 R29 2.27512 0.00044 0.00034 0.00009 0.00043 2.27555 R30 2.31144 0.00040 0.00016 0.00018 0.00034 2.31178 R31 2.30227 -0.00003 0.00007 -0.00006 0.00000 2.30227 R32 2.77583 0.00002 0.00011 0.00028 0.00039 2.77622 R33 2.64655 -0.00053 -0.00044 -0.00018 -0.00062 2.64594 R34 2.61503 -0.00013 -0.00028 -0.00024 -0.00052 2.61452 R35 2.60663 -0.00051 -0.00046 -0.00030 -0.00077 2.60586 R36 2.67302 -0.00005 -0.00005 0.00042 0.00037 2.67339 R37 1.91756 -0.00037 -0.00031 -0.00005 -0.00036 1.91720 R38 2.85877 0.00027 0.00007 0.00052 0.00059 2.85936 R39 2.06781 -0.00007 0.00007 0.00001 0.00009 2.06790 R40 2.06693 0.00004 0.00007 -0.00016 -0.00009 2.06684 R41 2.89886 0.00000 -0.00028 -0.00113 -0.00139 2.89747 R42 2.06531 -0.00057 0.00071 -0.00050 0.00021 2.06552 R43 2.92301 -0.00007 0.00005 -0.00030 -0.00025 2.92276 R44 2.06777 -0.00003 0.00002 -0.00001 0.00001 2.06778 R45 2.90634 -0.00014 -0.00035 0.00047 0.00011 2.90645 R46 2.07698 -0.00008 -0.00009 -0.00020 -0.00029 2.07669 R47 2.90864 0.00064 0.00038 0.00132 0.00170 2.91033 R48 2.05764 -0.00111 0.00148 0.00016 0.00164 2.05928 R49 2.92701 -0.00006 -0.00029 0.00081 0.00052 2.92753 R50 2.07232 0.00006 0.00022 0.00020 0.00042 2.07273 R51 2.06084 0.00004 -0.00009 0.00040 0.00031 2.06114 R52 2.90615 -0.00030 -0.00100 -0.00023 -0.00130 2.90485 R53 2.07694 0.00000 -0.00007 0.00034 0.00027 2.07721 R54 2.90833 0.00013 -0.00010 -0.00004 -0.00016 2.90817 R55 2.06910 -0.00016 -0.00019 -0.00016 -0.00035 2.06875 R56 2.91710 -0.00009 -0.00012 -0.00064 -0.00076 2.91634 R57 2.07394 -0.00002 0.00014 0.00002 0.00016 2.07410 R58 2.75139 -0.00053 -0.00062 -0.00004 -0.00065 2.75073 R59 2.54936 0.00001 0.00012 0.00011 0.00023 2.54959 R60 2.05028 -0.00034 -0.00035 -0.00003 -0.00038 2.04990 R61 2.04474 -0.00029 -0.00030 -0.00007 -0.00037 2.04437 A1 1.73530 -0.00012 -0.00306 0.00181 -0.00125 1.73405 A2 1.81981 -0.00145 0.00146 -0.00089 0.00060 1.82041 A3 1.96968 0.00243 0.00009 -0.00068 -0.00058 1.96911 A4 1.88399 0.00056 -0.00235 0.00095 -0.00140 1.88259 A5 2.00872 -0.00062 0.00028 0.00028 0.00056 2.00928 A6 2.01697 -0.00077 0.00278 -0.00115 0.00164 2.01861 A7 1.83249 0.00551 0.00322 0.00011 0.00333 1.83582 A8 1.78499 0.00084 0.00132 -0.00005 0.00126 1.78625 A9 1.93279 -0.00366 0.00116 -0.00129 -0.00013 1.93266 A10 1.87271 -0.00265 -0.00292 0.00457 0.00168 1.87438 A11 1.94653 0.00026 0.00239 -0.00516 -0.00274 1.94379 A12 2.07369 0.00046 -0.00444 0.00211 -0.00234 2.07135 A13 2.19199 -0.00210 -0.00022 -0.00561 -0.00583 2.18616 A14 2.10980 0.00008 -0.00318 -0.00044 -0.00362 2.10618 A15 2.26814 0.00377 0.00005 -0.00062 -0.00057 2.26757 A16 1.98538 -0.00016 -0.00009 0.00036 0.00027 1.98565 A17 1.92988 -0.00004 0.00121 0.00319 0.00441 1.93429 A18 1.87609 -0.00016 -0.00028 -0.00125 -0.00153 1.87456 A19 1.83983 0.00041 0.00015 -0.00156 -0.00141 1.83842 A20 1.89191 -0.00003 -0.00020 0.00048 0.00028 1.89219 A21 1.93035 -0.00139 -0.00132 -0.00244 -0.00377 1.92658 A22 1.90476 -0.00002 -0.00013 0.00064 0.00051 1.90527 A23 1.88502 -0.00021 0.00083 -0.00181 -0.00098 1.88404 A24 1.93957 -0.00000 0.00028 0.00144 0.00167 1.94125 A25 1.99795 0.00025 0.00904 -0.00043 0.00890 2.00685 A26 2.07985 0.00017 0.00018 -0.00054 -0.00036 2.07949 A27 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D139 -1.24687 0.00015 -0.00425 0.00200 -0.00228 -1.24914 D140 2.77343 -0.00017 -0.00490 -0.00000 -0.00492 2.76851 D141 0.74615 -0.00006 -0.00197 0.00032 -0.00165 0.74450 D142 0.78793 0.00014 -0.00238 0.00145 -0.00096 0.78697 D143 -1.47496 -0.00018 -0.00302 -0.00055 -0.00361 -1.47857 D144 2.78095 -0.00007 -0.00009 -0.00023 -0.00034 2.78061 D145 2.90125 0.00018 -0.00354 0.00070 -0.00286 2.89838 D146 0.63836 -0.00014 -0.00419 -0.00131 -0.00551 0.63285 D147 -1.38892 -0.00003 -0.00125 -0.00099 -0.00224 -1.39115 D148 0.25449 -0.00011 -0.00318 -0.00431 -0.00753 0.24696 D149 -2.97466 0.00010 -0.00199 -0.00166 -0.00369 -2.97835 D150 2.52526 0.00005 -0.00130 -0.00303 -0.00427 2.52099 D151 -0.70388 0.00025 -0.00011 -0.00038 -0.00043 -0.70432 D152 -1.70067 -0.00023 -0.00401 -0.00447 -0.00849 -1.70916 D153 1.35337 -0.00002 -0.00282 -0.00182 -0.00465 1.34872 D154 3.13961 0.00002 0.00045 0.00160 0.00205 -3.14152 D155 -0.01314 0.00006 0.00126 0.00199 0.00324 -0.00990 D156 -0.00388 -0.00002 0.00099 0.00052 0.00151 -0.00237 D157 3.12655 0.00002 0.00180 0.00090 0.00270 3.12925 D158 -0.02025 0.00001 0.00022 -0.00028 -0.00006 -0.02031 D159 3.13287 -0.00004 -0.00061 -0.00068 -0.00129 3.13158 D160 3.12877 0.00002 0.00029 -0.00005 0.00023 3.12900 D161 -0.00130 -0.00002 -0.00055 -0.00045 -0.00099 -0.00229 Item Value Threshold Converged? Maximum Force 0.005511 0.002500 NO RMS Force 0.000760 0.001667 YES Maximum Displacement 0.357644 0.010000 NO RMS Displacement 0.075587 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.500080 -0.665606 0.351420 2 15 0 2.347636 -2.334834 -1.156891 3 8 0 1.248975 -1.117373 -1.027826 4 8 0 -0.915114 -0.248390 -0.247218 5 8 0 3.563591 -1.908396 -0.195581 6 8 0 0.307470 -2.026660 1.158985 7 8 0 2.847365 -2.181831 -2.645721 8 8 0 4.337903 0.049961 -2.242258 9 8 0 -4.894340 3.099574 -1.883094 10 8 0 -2.857574 3.690544 -0.319681 11 8 0 3.906943 2.132567 0.790405 12 8 0 6.580613 1.361996 -1.470573 13 8 0 5.587619 -0.458633 2.918241 14 8 0 -3.706677 0.294544 -0.896558 15 8 0 5.470420 -0.859257 0.284804 16 8 0 1.223039 0.413921 1.072908 17 8 0 1.754597 -3.621403 -0.736568 18 8 0 6.549251 1.558866 2.720014 19 8 0 -5.132150 0.701115 1.731363 20 8 0 -8.493384 -2.395202 1.718055 21 7 0 -5.975770 0.057288 -0.317540 22 7 0 -6.812612 -0.844925 1.666846 23 6 0 -1.750870 0.720524 0.435703 24 6 0 4.077841 -0.617546 0.107693 25 6 0 -4.993869 0.861749 -1.057136 26 6 0 -2.741712 1.290475 -0.555700 27 6 0 3.851061 0.455255 -0.964032 28 6 0 -4.903758 2.358704 -0.678769 29 6 0 -3.528533 2.477851 0.024457 30 6 0 4.493414 1.753222 -0.440087 31 6 0 5.990431 1.529487 -0.172123 32 6 0 6.237037 0.283653 0.697018 33 6 0 6.117788 0.556324 2.211312 34 6 0 -5.910487 0.017604 1.080544 35 6 0 -7.762949 -1.688994 1.045733 36 6 0 -6.857145 -0.755955 -1.007470 37 6 0 -7.730264 -1.590475 -0.406186 38 1 0 0.589047 -2.831632 0.656908 39 1 0 3.489194 -1.420623 -2.728544 40 1 0 5.310504 0.167990 -2.236318 41 1 0 -4.190105 3.767358 -1.770135 42 1 0 -3.047522 4.350531 0.364738 43 1 0 2.968579 1.863632 0.817200 44 1 0 7.545194 1.319202 -1.378762 45 1 0 5.394294 -1.189789 2.297459 46 1 0 -6.777250 -0.881082 2.680122 47 1 0 -1.121044 1.520996 0.835731 48 1 0 -2.287298 0.218375 1.245839 49 1 0 3.619531 -0.296806 1.046724 50 1 0 -5.301459 0.807299 -2.105824 51 1 0 -2.210602 1.623708 -1.458222 52 1 0 2.781868 0.626481 -1.086527 53 1 0 -5.734534 2.666024 -0.031906 54 1 0 -3.648535 2.380312 1.104149 55 1 0 4.395350 2.535752 -1.205787 56 1 0 6.405412 2.399467 0.346890 57 1 0 7.277041 -0.032694 0.545468 58 1 0 -6.799351 -0.667568 -2.087077 59 1 0 -8.411683 -2.205671 -0.978519 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1890322 0.0366327 0.0349633 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5029.6495273917 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.22272877 A.U. after 12 cycles Convg = 0.5055D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001741700 RMS 0.000275969 Step number 50 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.72D-01 RLast= 1.68D-01 DXMaxT set to 7.02D-01 Eigenvalues --- 0.00218 0.00314 0.00437 0.00527 0.00627 Eigenvalues --- 0.00732 0.00966 0.00993 0.01114 0.01208 Eigenvalues --- 0.01235 0.01323 0.01424 0.01499 0.01665 Eigenvalues --- 0.02033 0.02190 0.02463 0.02592 0.02615 Eigenvalues --- 0.02654 0.02676 0.02748 0.02803 0.02842 Eigenvalues --- 0.03263 0.03334 0.03471 0.03510 0.03615 Eigenvalues --- 0.03799 0.04167 0.04406 0.04495 0.04740 Eigenvalues --- 0.04872 0.04990 0.05128 0.05307 0.05405 Eigenvalues --- 0.05535 0.05624 0.05687 0.05766 0.05814 Eigenvalues --- 0.05892 0.06026 0.06320 0.06389 0.06641 Eigenvalues --- 0.06751 0.06965 0.07087 0.07280 0.07675 Eigenvalues --- 0.07685 0.07919 0.08290 0.08630 0.10064 Eigenvalues --- 0.10649 0.11336 0.11640 0.12273 0.12755 Eigenvalues --- 0.13886 0.14223 0.14959 0.15346 0.15461 Eigenvalues --- 0.15770 0.15829 0.15957 0.16002 0.16024 Eigenvalues --- 0.16039 0.16123 0.16231 0.16343 0.16483 Eigenvalues --- 0.16665 0.16795 0.17020 0.17225 0.17523 Eigenvalues --- 0.18403 0.18832 0.19111 0.19780 0.20517 Eigenvalues --- 0.21035 0.21326 0.21463 0.22081 0.22419 Eigenvalues --- 0.22625 0.23457 0.24217 0.24452 0.24595 Eigenvalues --- 0.24879 0.25090 0.25136 0.25620 0.25935 Eigenvalues --- 0.26192 0.26508 0.26697 0.27401 0.27931 Eigenvalues --- 0.28049 0.28586 0.29673 0.30578 0.33648 Eigenvalues --- 0.33896 0.33962 0.34171 0.34282 0.34333 Eigenvalues --- 0.34425 0.34436 0.34453 0.34710 0.34990 Eigenvalues --- 0.36630 0.37394 0.37501 0.38101 0.38916 Eigenvalues --- 0.39309 0.41093 0.41229 0.41652 0.42110 Eigenvalues --- 0.42866 0.45364 0.48132 0.48499 0.49134 Eigenvalues --- 0.51075 0.51168 0.51191 0.51431 0.51731 Eigenvalues --- 0.51921 0.53541 0.54743 0.55113 0.57153 Eigenvalues --- 0.59819 0.60491 0.61032 0.61933 0.63977 Eigenvalues --- 0.67379 0.71028 0.73744 0.78477 0.81201 Eigenvalues --- 0.84923 0.91912 0.92919 0.94273 0.94782 Eigenvalues --- 0.96160 0.97882 1.00664 1.02567 1.04467 Eigenvalues --- 1.169201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.468 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.95303 0.20314 -0.11094 -0.04487 -0.06426 DIIS coeff's: 0.02555 0.03836 Cosine: 0.897 > 0.500 Length: 0.966 GDIIS step was calculated using 7 of the last 50 vectors. Iteration 1 RMS(Cart)= 0.04914863 RMS(Int)= 0.00025168 Iteration 2 RMS(Cart)= 0.00065840 RMS(Int)= 0.00001202 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00001202 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08625 0.00060 -0.00150 -0.00029 -0.00179 3.08446 R2 3.00889 0.00065 -0.00043 0.00061 0.00018 3.00907 R3 3.01275 0.00045 0.00058 0.00108 0.00166 3.01441 R4 2.80839 -0.00059 0.00044 -0.00015 0.00029 2.80867 R5 3.10854 0.00006 0.00029 0.00010 0.00039 3.10893 R6 3.03800 0.00101 0.00057 0.00257 0.00314 3.04114 R7 2.98179 -0.00072 -0.00006 -0.00019 -0.00025 2.98154 R8 2.79247 -0.00011 -0.00028 -0.00019 -0.00047 2.79199 R9 2.74086 0.00019 0.00052 0.00124 0.00176 2.74262 R10 2.68761 -0.00043 0.00012 -0.00038 -0.00026 2.68735 R11 1.87011 -0.00000 -0.00049 0.00016 -0.00034 1.86977 R12 1.88806 -0.00054 0.00066 0.00058 0.00124 1.88930 R13 2.69585 0.00019 0.00034 0.00023 0.00056 2.69641 R14 1.85147 0.00028 0.00007 0.00030 0.00037 1.85183 R15 2.67206 0.00055 -0.00059 0.00047 -0.00012 2.67194 R16 1.84637 0.00005 -0.00002 -0.00001 -0.00003 1.84634 R17 2.69857 0.00013 -0.00036 -0.00006 -0.00042 2.69815 R18 1.83225 -0.00011 0.00007 -0.00021 -0.00014 1.83211 R19 2.67378 0.00088 -0.00052 0.00022 -0.00030 2.67349 R20 1.84534 -0.00012 -0.00004 0.00018 0.00014 1.84548 R21 2.71381 0.00022 0.00000 0.00049 0.00050 2.71430 R22 1.83282 0.00002 -0.00003 -0.00007 -0.00010 1.83272 R23 2.54305 -0.00039 0.00065 0.00133 0.00199 2.54503 R24 1.84897 -0.00040 -0.00003 -0.00011 -0.00013 1.84884 R25 2.67539 -0.00001 0.00017 -0.00061 -0.00044 2.67495 R26 2.69855 0.00021 -0.00010 0.00105 0.00095 2.69950 R27 2.69183 -0.00036 0.00091 -0.00049 0.00044 2.69227 R28 2.71481 -0.00038 -0.00029 -0.00019 -0.00047 2.71434 R29 2.27555 0.00026 -0.00005 0.00001 -0.00004 2.27551 R30 2.31178 0.00037 -0.00008 0.00036 0.00028 2.31206 R31 2.30227 0.00002 -0.00007 -0.00007 -0.00014 2.30213 R32 2.77622 0.00014 -0.00016 0.00098 0.00082 2.77704 R33 2.64594 -0.00030 0.00019 -0.00028 -0.00009 2.64584 R34 2.61452 -0.00007 -0.00007 0.00004 -0.00002 2.61449 R35 2.60586 -0.00027 -0.00008 -0.00020 -0.00028 2.60559 R36 2.67339 -0.00012 0.00016 0.00034 0.00049 2.67388 R37 1.91720 -0.00021 0.00002 -0.00001 0.00001 1.91721 R38 2.85936 0.00016 -0.00019 0.00041 0.00022 2.85958 R39 2.06790 -0.00004 -0.00005 -0.00016 -0.00020 2.06769 R40 2.06684 0.00009 -0.00016 0.00009 -0.00007 2.06676 R41 2.89747 -0.00024 -0.00021 -0.00063 -0.00083 2.89664 R42 2.06552 -0.00020 0.00011 -0.00067 -0.00056 2.06495 R43 2.92276 -0.00015 0.00034 -0.00045 -0.00011 2.92265 R44 2.06778 -0.00002 0.00006 -0.00020 -0.00014 2.06764 R45 2.90645 -0.00008 -0.00002 -0.00010 -0.00012 2.90634 R46 2.07669 -0.00008 -0.00001 -0.00026 -0.00027 2.07642 R47 2.91033 -0.00022 -0.00008 -0.00002 -0.00010 2.91023 R48 2.05928 -0.00011 0.00059 -0.00122 -0.00063 2.05865 R49 2.92753 -0.00001 0.00034 -0.00028 0.00007 2.92760 R50 2.07273 -0.00000 0.00009 0.00003 0.00013 2.07286 R51 2.06114 -0.00014 0.00007 -0.00024 -0.00017 2.06097 R52 2.90485 -0.00005 0.00060 0.00036 0.00094 2.90578 R53 2.07721 -0.00013 0.00015 -0.00006 0.00009 2.07730 R54 2.90817 0.00027 -0.00026 0.00107 0.00080 2.90897 R55 2.06875 -0.00009 0.00005 -0.00022 -0.00017 2.06859 R56 2.91634 -0.00011 -0.00068 -0.00033 -0.00101 2.91533 R57 2.07410 -0.00004 0.00012 -0.00011 0.00001 2.07411 R58 2.75073 -0.00036 0.00007 -0.00009 -0.00002 2.75071 R59 2.54959 -0.00001 0.00002 0.00005 0.00008 2.54967 R60 2.04990 -0.00019 0.00000 -0.00003 -0.00003 2.04987 R61 2.04437 -0.00016 -0.00000 0.00001 0.00001 2.04437 A1 1.73405 -0.00038 0.00008 -0.00099 -0.00091 1.73314 A2 1.82041 -0.00024 0.00041 0.00000 0.00041 1.82081 A3 1.96911 0.00024 -0.00014 0.00334 0.00320 1.97231 A4 1.88259 0.00060 0.00092 0.00206 0.00299 1.88557 A5 2.00928 0.00021 0.00075 0.00070 0.00145 2.01073 A6 2.01861 -0.00044 -0.00175 -0.00458 -0.00633 2.01228 A7 1.83582 -0.00067 -0.00044 0.00129 0.00085 1.83667 A8 1.78625 -0.00009 -0.00117 0.00108 -0.00009 1.78616 A9 1.93266 0.00029 0.00070 -0.00155 -0.00084 1.93183 A10 1.87438 0.00017 0.00039 0.00020 0.00059 1.87498 A11 1.94379 0.00045 0.00003 -0.00058 -0.00054 1.94324 A12 2.07135 -0.00025 0.00029 -0.00012 0.00018 2.07153 A13 2.18616 -0.00088 -0.00425 -0.00194 -0.00619 2.17997 A14 2.10618 0.00022 0.00038 -0.00024 0.00014 2.10633 A15 2.26757 -0.00174 0.00057 -0.00084 -0.00027 2.26730 A16 1.98565 -0.00011 0.00038 -0.00104 -0.00066 1.98499 A17 1.93429 -0.00015 -0.00130 0.00176 0.00046 1.93475 A18 1.87456 0.00059 -0.00106 0.00177 0.00072 1.87528 A19 1.83842 0.00070 -0.00073 0.00245 0.00172 1.84013 A20 1.89219 -0.00007 0.00046 0.00047 0.00093 1.89312 A21 1.92658 -0.00015 0.00119 -0.00225 -0.00106 1.92552 A22 1.90527 0.00009 -0.00001 0.00093 0.00092 1.90619 A23 1.88404 0.00012 0.00001 -0.00039 -0.00039 1.88366 A24 1.94125 0.00003 0.00027 0.00098 0.00121 1.94246 A25 2.00685 -0.00031 0.00006 -0.00444 -0.00426 2.00259 A26 2.07949 0.00022 -0.00005 0.00074 0.00070 2.08019 A27 2.09047 -0.00018 0.00008 -0.00044 -0.00036 2.09012 A28 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-0.00004 0.00156 -0.00471 -0.00315 2.76536 D141 0.74450 -0.00003 0.00176 -0.00413 -0.00237 0.74213 D142 0.78697 0.00001 0.00084 -0.00378 -0.00294 0.78403 D143 -1.47857 0.00003 0.00136 -0.00532 -0.00397 -1.48253 D144 2.78061 0.00005 0.00155 -0.00474 -0.00319 2.77743 D145 2.89838 -0.00006 0.00148 -0.00367 -0.00219 2.89620 D146 0.63285 -0.00004 0.00200 -0.00521 -0.00322 0.62963 D147 -1.39115 -0.00003 0.00219 -0.00463 -0.00243 -1.39359 D148 0.24696 -0.00007 -0.00014 0.00285 0.00270 0.24966 D149 -2.97835 0.00001 -0.00161 0.00505 0.00343 -2.97492 D150 2.52099 0.00004 -0.00119 0.00404 0.00287 2.52386 D151 -0.70432 0.00012 -0.00266 0.00624 0.00360 -0.70072 D152 -1.70916 -0.00005 -0.00088 0.00249 0.00161 -1.70755 D153 1.34872 0.00003 -0.00236 0.00469 0.00233 1.35105 D154 -3.14152 -0.00001 0.00074 -0.00085 -0.00011 3.14156 D155 -0.00990 0.00001 0.00083 0.00016 0.00099 -0.00890 D156 -0.00237 -0.00002 0.00047 -0.00037 0.00010 -0.00227 D157 3.12925 0.00000 0.00056 0.00064 0.00120 3.13046 D158 -0.02031 0.00001 -0.00027 0.00036 0.00009 -0.02023 D159 3.13158 -0.00001 -0.00037 -0.00068 -0.00105 3.13053 D160 3.12900 0.00001 0.00000 0.00051 0.00051 3.12951 D161 -0.00229 -0.00001 -0.00009 -0.00053 -0.00062 -0.00292 Item Value Threshold Converged? Maximum Force 0.001742 0.002500 YES RMS Force 0.000276 0.001667 YES Maximum Displacement 0.169782 0.010000 NO RMS Displacement 0.049281 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.500541 -0.643080 0.295876 2 15 0 2.342849 -2.274563 -1.249412 3 8 0 1.250231 -1.054412 -1.094423 4 8 0 -0.918636 -0.223029 -0.291498 5 8 0 3.546880 -1.893213 -0.252045 6 8 0 0.324055 -2.024965 1.072908 7 8 0 2.867937 -2.071756 -2.723347 8 8 0 4.344697 0.152036 -2.220409 9 8 0 -4.943171 3.106668 -1.852331 10 8 0 -2.891925 3.701889 -0.306839 11 8 0 3.904032 2.092781 0.903872 12 8 0 6.583164 1.429079 -1.386836 13 8 0 5.592010 -0.613431 2.904354 14 8 0 -3.719990 0.306681 -0.913005 15 8 0 5.467154 -0.877189 0.251457 16 8 0 1.214643 0.421633 1.047868 17 8 0 1.733286 -3.570315 -0.885616 18 8 0 6.552601 1.412418 2.805356 19 8 0 -5.101077 0.675032 1.747171 20 8 0 -8.432308 -2.453232 1.766503 21 7 0 -5.975625 0.041722 -0.292254 22 7 0 -6.766713 -0.887129 1.698633 23 6 0 -1.758803 0.728948 0.411513 24 6 0 4.074665 -0.619336 0.095820 25 6 0 -5.015330 0.862445 -1.043129 26 6 0 -2.759339 1.305521 -0.566411 27 6 0 3.851843 0.500050 -0.927362 28 6 0 -4.931884 2.356868 -0.653635 29 6 0 -3.549052 2.480904 0.033731 30 6 0 4.494934 1.770357 -0.340471 31 6 0 5.991673 1.530869 -0.081895 32 6 0 6.236666 0.240860 0.721528 33 6 0 6.120852 0.436586 2.247399 34 6 0 -5.884277 -0.010344 1.103912 35 6 0 -7.721202 -1.734103 1.087329 36 6 0 -6.862730 -0.772798 -0.973249 37 6 0 -7.716823 -1.621097 -0.363887 38 1 0 0.577926 -2.817767 0.538109 39 1 0 3.501828 -1.300174 -2.772321 40 1 0 5.316520 0.277339 -2.207911 41 1 0 -4.243489 3.780020 -1.744395 42 1 0 -3.077654 4.354217 0.385923 43 1 0 2.965731 1.822218 0.914060 44 1 0 7.547955 1.386819 -1.297586 45 1 0 5.399507 -1.313197 2.248256 46 1 0 -6.712222 -0.932240 2.710708 47 1 0 -1.132162 1.526883 0.821201 48 1 0 -2.287734 0.209742 1.215753 49 1 0 3.627856 -0.333656 1.051225 50 1 0 -5.342540 0.814459 -2.086102 51 1 0 -2.236634 1.652734 -1.468394 52 1 0 2.783959 0.680504 -1.044962 53 1 0 -5.756423 2.652589 0.006591 54 1 0 -3.655319 2.371858 1.113671 55 1 0 4.400633 2.588068 -1.069049 56 1 0 6.406893 2.372499 0.481583 57 1 0 7.275870 -0.068860 0.551858 58 1 0 -6.826659 -0.673186 -2.052809 59 1 0 -8.404144 -2.236139 -0.929292 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1887847 0.0366286 0.0350554 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5031.6972785029 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.22288185 A.U. after 12 cycles Convg = 0.4599D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002172127 RMS 0.000279104 Step number 51 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.46D+00 RLast= 1.31D-01 DXMaxT set to 7.02D-01 Eigenvalues --- 0.00224 0.00332 0.00429 0.00583 0.00628 Eigenvalues --- 0.00692 0.00826 0.00994 0.01041 0.01202 Eigenvalues --- 0.01238 0.01281 0.01399 0.01513 0.01539 Eigenvalues --- 0.02016 0.02079 0.02461 0.02590 0.02614 Eigenvalues --- 0.02654 0.02675 0.02747 0.02800 0.02842 Eigenvalues --- 0.03258 0.03331 0.03459 0.03530 0.03599 Eigenvalues --- 0.03811 0.04108 0.04406 0.04483 0.04719 Eigenvalues --- 0.04870 0.04966 0.05130 0.05315 0.05401 Eigenvalues --- 0.05554 0.05624 0.05711 0.05786 0.05830 Eigenvalues --- 0.05894 0.06034 0.06318 0.06402 0.06667 Eigenvalues --- 0.06744 0.06963 0.07098 0.07296 0.07676 Eigenvalues --- 0.07698 0.07919 0.08296 0.08639 0.09762 Eigenvalues --- 0.10656 0.11282 0.11645 0.12231 0.12742 Eigenvalues --- 0.13989 0.14300 0.14848 0.15340 0.15519 Eigenvalues --- 0.15745 0.15826 0.15939 0.16002 0.16021 Eigenvalues --- 0.16070 0.16148 0.16216 0.16372 0.16476 Eigenvalues --- 0.16652 0.16764 0.17019 0.17093 0.17454 Eigenvalues --- 0.18305 0.18899 0.19046 0.19759 0.20496 Eigenvalues --- 0.20960 0.21312 0.21599 0.22157 0.22414 Eigenvalues --- 0.22439 0.23467 0.24126 0.24412 0.24598 Eigenvalues --- 0.24880 0.25077 0.25355 0.25548 0.25981 Eigenvalues --- 0.26153 0.26520 0.26700 0.27639 0.27937 Eigenvalues --- 0.28040 0.28633 0.29682 0.30879 0.33647 Eigenvalues --- 0.33887 0.33959 0.34149 0.34283 0.34336 Eigenvalues --- 0.34422 0.34435 0.34454 0.34702 0.35018 Eigenvalues --- 0.36564 0.37415 0.37492 0.38111 0.38821 Eigenvalues --- 0.39248 0.41054 0.41214 0.41675 0.42038 Eigenvalues --- 0.42796 0.45002 0.48050 0.48497 0.49035 Eigenvalues --- 0.51058 0.51170 0.51332 0.51460 0.51694 Eigenvalues --- 0.51926 0.53590 0.54677 0.55282 0.57139 Eigenvalues --- 0.59875 0.61032 0.61735 0.61936 0.63906 Eigenvalues --- 0.67669 0.70902 0.73814 0.78489 0.80863 Eigenvalues --- 0.84041 0.92072 0.93417 0.94268 0.94821 Eigenvalues --- 0.96247 0.97764 1.00724 1.02778 1.07712 Eigenvalues --- 1.218271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.105 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.97717 -0.96473 0.01618 -0.30335 0.35077 DIIS coeff's: -0.35226 0.00103 0.88510 -0.60991 Cosine: 0.928 > 0.500 Length: 1.264 GDIIS step was calculated using 9 of the last 51 vectors. Iteration 1 RMS(Cart)= 0.04476311 RMS(Int)= 0.00024553 Iteration 2 RMS(Cart)= 0.00070680 RMS(Int)= 0.00001151 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00001151 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08446 0.00156 -0.00040 0.00252 0.00212 3.08658 R2 3.00907 0.00046 0.00057 0.00070 0.00127 3.01034 R3 3.01441 0.00001 0.00119 -0.00011 0.00107 3.01549 R4 2.80867 -0.00079 -0.00017 -0.00103 -0.00120 2.80748 R5 3.10893 0.00069 0.00005 -0.00137 -0.00133 3.10760 R6 3.04114 -0.00001 0.00316 0.00122 0.00437 3.04552 R7 2.98154 -0.00064 -0.00055 -0.00004 -0.00059 2.98095 R8 2.79199 -0.00001 -0.00020 0.00007 -0.00013 2.79186 R9 2.74262 -0.00008 0.00144 -0.00014 0.00130 2.74392 R10 2.68735 -0.00044 0.00036 -0.00002 0.00034 2.68769 R11 1.86977 0.00002 0.00015 0.00012 0.00028 1.87005 R12 1.88930 -0.00091 0.00011 -0.00053 -0.00042 1.88888 R13 2.69641 -0.00011 0.00037 -0.00102 -0.00065 2.69576 R14 1.85183 0.00012 0.00070 -0.00041 0.00029 1.85212 R15 2.67194 0.00041 0.00003 0.00016 0.00019 2.67213 R16 1.84634 0.00000 -0.00003 -0.00016 -0.00019 1.84614 R17 2.69815 0.00016 -0.00053 0.00069 0.00017 2.69831 R18 1.83211 -0.00007 -0.00011 0.00001 -0.00010 1.83200 R19 2.67349 0.00069 0.00016 0.00017 0.00034 2.67382 R20 1.84548 0.00015 -0.00053 0.00048 -0.00005 1.84543 R21 2.71430 0.00006 0.00074 -0.00024 0.00050 2.71480 R22 1.83272 0.00005 -0.00004 -0.00002 -0.00005 1.83266 R23 2.54503 -0.00105 0.00123 -0.00055 0.00069 2.54572 R24 1.84884 -0.00032 -0.00054 -0.00022 -0.00076 1.84808 R25 2.67495 0.00002 -0.00042 0.00007 -0.00035 2.67461 R26 2.69950 0.00019 0.00106 -0.00024 0.00082 2.70033 R27 2.69227 -0.00035 0.00007 0.00018 0.00029 2.69256 R28 2.71434 -0.00019 -0.00131 0.00058 -0.00070 2.71364 R29 2.27551 0.00018 0.00020 -0.00006 0.00014 2.27565 R30 2.31206 0.00028 0.00045 0.00026 0.00071 2.31277 R31 2.30213 0.00007 -0.00006 0.00008 0.00003 2.30216 R32 2.77704 0.00020 0.00034 0.00013 0.00047 2.77751 R33 2.64584 -0.00034 -0.00062 -0.00049 -0.00111 2.64473 R34 2.61449 -0.00004 -0.00015 0.00003 -0.00012 2.61437 R35 2.60559 -0.00021 -0.00051 -0.00021 -0.00072 2.60487 R36 2.67388 -0.00024 0.00026 -0.00016 0.00010 2.67399 R37 1.91721 -0.00021 -0.00025 -0.00017 -0.00042 1.91679 R38 2.85958 0.00016 0.00065 -0.00050 0.00016 2.85973 R39 2.06769 -0.00002 -0.00016 -0.00002 -0.00018 2.06751 R40 2.06676 0.00006 -0.00003 0.00017 0.00014 2.06690 R41 2.89664 -0.00000 -0.00093 0.00040 -0.00054 2.89610 R42 2.06495 -0.00009 -0.00068 0.00042 -0.00026 2.06469 R43 2.92265 -0.00020 -0.00087 -0.00055 -0.00142 2.92123 R44 2.06764 -0.00002 0.00001 -0.00011 -0.00010 2.06755 R45 2.90634 -0.00000 -0.00008 0.00003 -0.00006 2.90628 R46 2.07642 -0.00007 -0.00037 -0.00001 -0.00038 2.07604 R47 2.91023 0.00017 -0.00005 0.00093 0.00086 2.91109 R48 2.05865 -0.00024 -0.00032 -0.00093 -0.00125 2.05740 R49 2.92760 -0.00011 -0.00042 -0.00025 -0.00068 2.92692 R50 2.07286 -0.00000 0.00021 -0.00004 0.00018 2.07304 R51 2.06097 -0.00015 0.00016 -0.00038 -0.00022 2.06076 R52 2.90578 -0.00009 0.00063 -0.00087 -0.00028 2.90551 R53 2.07730 -0.00013 0.00003 -0.00020 -0.00017 2.07713 R54 2.90897 0.00037 0.00081 0.00113 0.00194 2.91091 R55 2.06859 -0.00008 -0.00029 -0.00010 -0.00039 2.06820 R56 2.91533 0.00007 -0.00128 0.00063 -0.00064 2.91468 R57 2.07411 -0.00003 0.00005 0.00007 0.00011 2.07422 R58 2.75071 -0.00041 -0.00047 -0.00037 -0.00084 2.74987 R59 2.54967 -0.00006 0.00007 0.00003 0.00010 2.54977 R60 2.04987 -0.00018 -0.00033 -0.00017 -0.00050 2.04937 R61 2.04437 -0.00016 -0.00026 -0.00015 -0.00041 2.04397 A1 1.73314 -0.00035 -0.00191 -0.00068 -0.00259 1.73056 A2 1.82081 0.00006 -0.00012 -0.00044 -0.00055 1.82026 A3 1.97231 0.00004 0.00309 -0.00016 0.00294 1.97524 A4 1.88557 0.00045 0.00329 0.00268 0.00598 1.89156 A5 2.01073 0.00007 0.00094 0.00068 0.00163 2.01236 A6 2.01228 -0.00026 -0.00487 -0.00192 -0.00679 2.00548 A7 1.83667 -0.00111 0.00192 -0.00236 -0.00043 1.83624 A8 1.78616 0.00025 -0.00057 0.00192 0.00134 1.78750 A9 1.93183 0.00036 -0.00058 -0.00011 -0.00065 1.93118 A10 1.87498 0.00005 -0.00015 0.00030 0.00015 1.87513 A11 1.94324 0.00057 -0.00015 0.00077 0.00065 1.94389 A12 2.07153 -0.00028 -0.00028 -0.00071 -0.00099 2.07054 A13 2.17997 0.00038 -0.00495 0.00082 -0.00413 2.17584 A14 2.10633 0.00020 0.00006 -0.00089 -0.00083 2.10550 A15 2.26730 -0.00217 -0.00205 -0.00089 -0.00294 2.26436 A16 1.98499 0.00002 -0.00073 0.00032 -0.00041 1.98458 A17 1.93475 -0.00015 -0.00008 0.00035 0.00027 1.93502 A18 1.87528 0.00051 0.00190 -0.00209 -0.00019 1.87509 A19 1.84013 0.00034 0.00188 -0.00167 0.00021 1.84035 A20 1.89312 -0.00024 0.00060 -0.00130 -0.00070 1.89242 A21 1.92552 -0.00021 -0.00171 -0.00089 -0.00260 1.92293 A22 1.90619 -0.00004 0.00098 -0.00159 -0.00061 1.90558 A23 1.88366 0.00020 -0.00012 0.00131 0.00120 1.88485 A24 1.94246 0.00007 0.00070 -0.00022 0.00049 1.94295 A25 2.00259 -0.00023 -0.00275 0.00163 -0.00101 2.00158 A26 2.08019 0.00044 0.00076 -0.00057 0.00019 2.08038 A27 2.09012 -0.00035 -0.00067 0.00049 -0.00017 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-0.00829 -1.25956 D140 2.76536 0.00002 -0.00368 -0.00332 -0.00700 2.75836 D141 0.74213 -0.00007 -0.00268 -0.00356 -0.00624 0.73589 D142 0.78403 -0.00004 -0.00394 -0.00444 -0.00837 0.77566 D143 -1.48253 0.00009 -0.00406 -0.00301 -0.00707 -1.48961 D144 2.77743 0.00001 -0.00307 -0.00325 -0.00632 2.77111 D145 2.89620 -0.00006 -0.00376 -0.00307 -0.00683 2.88937 D146 0.62963 0.00007 -0.00389 -0.00164 -0.00553 0.62410 D147 -1.39359 -0.00001 -0.00289 -0.00188 -0.00478 -1.39837 D148 0.24966 -0.00010 0.00069 0.00579 0.00648 0.25614 D149 -2.97492 -0.00003 0.00188 0.00376 0.00564 -2.96928 D150 2.52386 0.00000 0.00127 0.00588 0.00716 2.53102 D151 -0.70072 0.00007 0.00246 0.00386 0.00632 -0.69440 D152 -1.70755 -0.00003 -0.00028 0.00550 0.00522 -1.70233 D153 1.35105 0.00004 0.00091 0.00348 0.00438 1.35543 D154 3.14156 -0.00001 0.00036 -0.00249 -0.00212 3.13943 D155 -0.00890 -0.00000 0.00165 -0.00165 0.00000 -0.00890 D156 -0.00227 -0.00003 -0.00051 -0.00177 -0.00228 -0.00455 D157 3.13046 -0.00002 0.00078 -0.00093 -0.00015 3.13030 D158 -0.02023 0.00002 0.00002 0.00152 0.00154 -0.01868 D159 3.13053 0.00001 -0.00131 0.00065 -0.00066 3.12987 D160 3.12951 0.00001 0.00046 0.00108 0.00154 3.13105 D161 -0.00292 0.00000 -0.00087 0.00021 -0.00066 -0.00358 Item Value Threshold Converged? Maximum Force 0.002172 0.002500 YES RMS Force 0.000279 0.001667 YES Maximum Displacement 0.168697 0.010000 NO RMS Displacement 0.044832 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.499721 -0.589185 0.266068 2 15 0 2.311885 -2.208927 -1.321440 3 8 0 1.242317 -0.973488 -1.137031 4 8 0 -0.924368 -0.165688 -0.308626 5 8 0 3.514967 -1.882620 -0.299955 6 8 0 0.341846 -1.984851 1.023388 7 8 0 2.855414 -1.971659 -2.783161 8 8 0 4.339009 0.222834 -2.206610 9 8 0 -5.011872 3.130701 -1.786225 10 8 0 -2.957227 3.740290 -0.250995 11 8 0 3.929971 2.046374 0.990836 12 8 0 6.592022 1.454345 -1.339395 13 8 0 5.623096 -0.758490 2.873058 14 8 0 -3.720870 0.341656 -0.915474 15 8 0 5.459227 -0.911347 0.214416 16 8 0 1.212314 0.463079 1.035557 17 8 0 1.672849 -3.502846 -1.005076 18 8 0 6.592917 1.264822 2.843590 19 8 0 -5.080209 0.625322 1.766053 20 8 0 -8.357993 -2.558537 1.756031 21 7 0 -5.965609 0.018372 -0.276269 22 7 0 -6.719494 -0.963722 1.702953 23 6 0 -1.763239 0.775014 0.412302 24 6 0 4.068833 -0.629531 0.081933 25 6 0 -5.028753 0.872404 -1.020060 26 6 0 -2.777890 1.351571 -0.551109 27 6 0 3.854656 0.527569 -0.899879 28 6 0 -4.972195 2.359487 -0.601685 29 6 0 -3.586118 2.500494 0.074984 30 6 0 4.512515 1.769190 -0.268460 31 6 0 6.007949 1.505031 -0.027853 32 6 0 6.246663 0.178694 0.718234 33 6 0 6.149548 0.314524 2.251553 34 6 0 -5.858311 -0.060961 1.116885 35 6 0 -7.665561 -1.814760 1.084121 36 6 0 -6.844632 -0.798382 -0.964892 37 6 0 -7.676880 -1.674220 -0.364202 38 1 0 0.548848 -2.770077 0.457830 39 1 0 3.491458 -1.200917 -2.805804 40 1 0 5.311802 0.341650 -2.194322 41 1 0 -4.330830 3.821395 -1.669908 42 1 0 -3.144624 4.374646 0.457749 43 1 0 2.982745 1.808948 0.983352 44 1 0 7.556912 1.402663 -1.256733 45 1 0 5.415782 -1.429985 2.192968 46 1 0 -6.655834 -1.025808 2.713370 47 1 0 -1.137659 1.574335 0.820651 48 1 0 -2.279679 0.246902 1.218958 49 1 0 3.638076 -0.368293 1.051446 50 1 0 -5.365749 0.838555 -2.060415 51 1 0 -2.265677 1.725632 -1.448118 52 1 0 2.789267 0.724292 -1.007466 53 1 0 -5.796124 2.625645 0.071902 54 1 0 -3.680157 2.371404 1.153731 55 1 0 4.421849 2.615227 -0.964285 56 1 0 6.434450 2.317545 0.568570 57 1 0 7.280627 -0.134034 0.523526 58 1 0 -6.821757 -0.676870 -2.042302 59 1 0 -8.358891 -2.289660 -0.935165 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1889018 0.0366480 0.0351120 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5033.5197934021 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.22303092 A.U. after 12 cycles Convg = 0.6127D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001523004 RMS 0.000222877 Step number 52 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.82D+00 RLast= 1.61D-01 DXMaxT set to 7.02D-01 Eigenvalues --- 0.00221 0.00305 0.00445 0.00548 0.00600 Eigenvalues --- 0.00634 0.00750 0.00994 0.01020 0.01194 Eigenvalues --- 0.01244 0.01257 0.01394 0.01490 0.01575 Eigenvalues --- 0.02002 0.02055 0.02453 0.02601 0.02619 Eigenvalues --- 0.02651 0.02676 0.02749 0.02799 0.02839 Eigenvalues --- 0.03267 0.03331 0.03458 0.03531 0.03597 Eigenvalues --- 0.03827 0.04061 0.04411 0.04518 0.04734 Eigenvalues --- 0.04877 0.04947 0.05125 0.05337 0.05405 Eigenvalues --- 0.05564 0.05633 0.05704 0.05773 0.05813 Eigenvalues --- 0.05896 0.06014 0.06322 0.06386 0.06651 Eigenvalues --- 0.06743 0.06975 0.07099 0.07263 0.07682 Eigenvalues --- 0.07714 0.07917 0.08337 0.08635 0.09688 Eigenvalues --- 0.10663 0.11304 0.11632 0.12274 0.12787 Eigenvalues --- 0.14016 0.14293 0.14879 0.15372 0.15540 Eigenvalues --- 0.15746 0.15835 0.15935 0.16002 0.16022 Eigenvalues --- 0.16070 0.16127 0.16225 0.16402 0.16475 Eigenvalues --- 0.16670 0.16798 0.16898 0.17211 0.17443 Eigenvalues --- 0.18289 0.18906 0.19055 0.19825 0.20542 Eigenvalues --- 0.21177 0.21354 0.21832 0.22170 0.22416 Eigenvalues --- 0.22963 0.23514 0.23803 0.24416 0.24610 Eigenvalues --- 0.24882 0.25076 0.25471 0.25588 0.26035 Eigenvalues --- 0.26100 0.26501 0.26768 0.27439 0.27914 Eigenvalues --- 0.28058 0.28344 0.29671 0.30853 0.33647 Eigenvalues --- 0.33879 0.33962 0.34155 0.34288 0.34336 Eigenvalues --- 0.34422 0.34435 0.34457 0.34661 0.34887 Eigenvalues --- 0.36563 0.37462 0.37619 0.38128 0.38872 Eigenvalues --- 0.39193 0.41044 0.41215 0.41638 0.42319 Eigenvalues --- 0.42721 0.45165 0.48299 0.48498 0.49190 Eigenvalues --- 0.51108 0.51165 0.51399 0.51521 0.51673 Eigenvalues --- 0.51962 0.53315 0.54733 0.55252 0.57204 Eigenvalues --- 0.59896 0.61033 0.61875 0.63523 0.64359 Eigenvalues --- 0.67642 0.71657 0.74130 0.78506 0.80734 Eigenvalues --- 0.84254 0.92119 0.93503 0.94323 0.94864 Eigenvalues --- 0.96404 0.97572 1.00629 1.02518 1.12321 Eigenvalues --- 1.190541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.446 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.20482 0.14363 -0.32166 -0.09983 -0.08598 DIIS coeff's: 0.26164 -0.21322 -0.01468 0.46843 -0.34314 Cosine: 0.720 > 0.500 Length: 1.359 GDIIS step was calculated using 10 of the last 52 vectors. Iteration 1 RMS(Cart)= 0.02748336 RMS(Int)= 0.00010015 Iteration 2 RMS(Cart)= 0.00033890 RMS(Int)= 0.00001822 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001822 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08658 0.00146 0.00087 0.00093 0.00180 3.08838 R2 3.01034 -0.00001 0.00069 -0.00013 0.00056 3.01089 R3 3.01549 -0.00034 0.00009 -0.00015 -0.00006 3.01542 R4 2.80748 -0.00045 -0.00045 -0.00051 -0.00096 2.80651 R5 3.10760 0.00152 -0.00065 0.00051 -0.00015 3.10746 R6 3.04552 -0.00067 0.00140 -0.00012 0.00128 3.04680 R7 2.98095 -0.00057 -0.00032 -0.00056 -0.00088 2.98007 R8 2.79186 -0.00006 0.00004 -0.00021 -0.00017 2.79169 R9 2.74392 -0.00039 0.00032 -0.00061 -0.00029 2.74363 R10 2.68769 -0.00013 -0.00025 -0.00014 -0.00039 2.68730 R11 1.87005 -0.00020 0.00034 -0.00056 -0.00023 1.86982 R12 1.88888 -0.00061 -0.00050 -0.00047 -0.00097 1.88791 R13 2.69576 0.00031 -0.00011 0.00047 0.00036 2.69613 R14 1.85212 -0.00003 0.00019 -0.00037 -0.00018 1.85194 R15 2.67213 0.00044 0.00050 0.00049 0.00099 2.67312 R16 1.84614 0.00006 -0.00006 0.00001 -0.00005 1.84609 R17 2.69831 0.00017 0.00015 0.00030 0.00045 2.69877 R18 1.83200 -0.00003 -0.00012 0.00008 -0.00004 1.83196 R19 2.67382 0.00036 0.00049 0.00028 0.00077 2.67459 R20 1.84543 0.00034 0.00011 0.00047 0.00058 1.84600 R21 2.71480 0.00006 0.00038 -0.00017 0.00021 2.71502 R22 1.83266 0.00008 0.00000 0.00008 0.00009 1.83275 R23 2.54572 -0.00140 0.00018 -0.00114 -0.00096 2.54476 R24 1.84808 0.00004 -0.00022 -0.00003 -0.00026 1.84782 R25 2.67461 -0.00001 -0.00028 -0.00001 -0.00028 2.67432 R26 2.70033 -0.00001 0.00054 -0.00031 0.00023 2.70056 R27 2.69256 -0.00044 -0.00056 -0.00031 -0.00088 2.69168 R28 2.71364 0.00002 -0.00014 0.00013 -0.00001 2.71362 R29 2.27565 0.00011 0.00007 0.00002 0.00009 2.27574 R30 2.31277 0.00003 0.00034 -0.00002 0.00032 2.31309 R31 2.30216 0.00009 0.00004 0.00008 0.00012 2.30227 R32 2.77751 0.00011 0.00025 0.00025 0.00050 2.77801 R33 2.64473 -0.00005 -0.00058 -0.00001 -0.00059 2.64414 R34 2.61437 0.00001 0.00001 -0.00003 -0.00002 2.61435 R35 2.60487 0.00003 -0.00019 -0.00003 -0.00021 2.60465 R36 2.67399 -0.00019 -0.00005 -0.00023 -0.00028 2.67370 R37 1.91679 -0.00003 -0.00016 -0.00002 -0.00018 1.91661 R38 2.85973 0.00005 0.00049 -0.00051 -0.00002 2.85972 R39 2.06751 0.00003 -0.00005 0.00011 0.00006 2.06757 R40 2.06690 0.00002 0.00013 -0.00000 0.00013 2.06703 R41 2.89610 0.00037 -0.00012 -0.00011 -0.00025 2.89585 R42 2.06469 -0.00002 -0.00042 0.00047 0.00005 2.06474 R43 2.92123 0.00000 -0.00100 0.00070 -0.00030 2.92093 R44 2.06755 -0.00002 -0.00004 -0.00006 -0.00011 2.06744 R45 2.90628 0.00011 0.00007 0.00020 0.00026 2.90654 R46 2.07604 0.00001 -0.00020 0.00008 -0.00012 2.07592 R47 2.91109 0.00010 0.00018 0.00019 0.00037 2.91147 R48 2.05740 -0.00019 -0.00105 0.00025 -0.00080 2.05660 R49 2.92692 -0.00001 -0.00052 0.00026 -0.00027 2.92666 R50 2.07304 -0.00002 0.00000 0.00011 0.00011 2.07315 R51 2.06076 -0.00007 0.00000 -0.00027 -0.00027 2.06049 R52 2.90551 -0.00013 -0.00004 -0.00066 -0.00069 2.90482 R53 2.07713 -0.00008 -0.00014 -0.00006 -0.00020 2.07693 R54 2.91091 0.00006 0.00081 0.00005 0.00089 2.91180 R55 2.06820 0.00001 -0.00019 0.00016 -0.00003 2.06816 R56 2.91468 0.00024 -0.00007 0.00058 0.00051 2.91519 R57 2.07422 -0.00009 -0.00008 -0.00012 -0.00020 2.07402 R58 2.74987 -0.00012 -0.00032 -0.00016 -0.00048 2.74940 R59 2.54977 -0.00005 0.00000 -0.00001 -0.00001 2.54976 R60 2.04937 -0.00001 -0.00019 -0.00000 -0.00019 2.04918 R61 2.04397 -0.00000 -0.00015 0.00000 -0.00015 2.04382 A1 1.73056 -0.00018 -0.00093 -0.00031 -0.00124 1.72932 A2 1.82026 0.00041 -0.00073 0.00023 -0.00050 1.81976 A3 1.97524 -0.00007 0.00171 -0.00081 0.00090 1.97614 A4 1.89156 -0.00013 0.00214 0.00076 0.00291 1.89446 A5 2.01236 0.00000 -0.00001 0.00076 0.00076 2.01311 A6 2.00548 -0.00002 -0.00204 -0.00060 -0.00264 2.00284 A7 1.83624 -0.00069 0.00023 -0.00197 -0.00174 1.83451 A8 1.78750 0.00034 0.00081 0.00054 0.00135 1.78886 A9 1.93118 0.00022 -0.00085 0.00081 -0.00003 1.93115 A10 1.87513 0.00017 0.00009 0.00003 0.00012 1.87524 A11 1.94389 0.00019 -0.00026 0.00102 0.00076 1.94465 A12 2.07054 -0.00030 0.00007 -0.00069 -0.00062 2.06992 A13 2.17584 0.00142 0.00157 0.00032 0.00189 2.17773 A14 2.10550 0.00007 -0.00003 -0.00030 -0.00033 2.10517 A15 2.26436 0.00023 -0.00182 0.00209 0.00027 2.26463 A16 1.98458 0.00006 -0.00070 0.00027 -0.00043 1.98415 A17 1.93502 -0.00014 0.00085 -0.00122 -0.00037 1.93465 A18 1.87509 0.00078 0.00166 0.00154 0.00319 1.87828 A19 1.84035 0.00033 0.00111 0.00076 0.00188 1.84222 A20 1.89242 -0.00012 -0.00030 -0.00040 -0.00070 1.89173 A21 1.92293 -0.00018 -0.00173 0.00037 -0.00136 1.92157 A22 1.90558 -0.00001 0.00023 -0.00072 -0.00049 1.90510 A23 1.88485 -0.00008 0.00022 -0.00031 -0.00008 1.88477 A24 1.94295 0.00009 0.00003 0.00020 0.00024 1.94319 A25 2.00158 -0.00014 -0.00272 -0.00039 -0.00322 1.99836 A26 2.08038 0.00027 0.00029 0.00025 0.00054 2.08092 A27 2.08995 -0.00023 -0.00035 -0.00009 -0.00044 2.08951 A28 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-1.25956 0.00001 -0.00265 0.00155 -0.00109 -1.26065 D140 2.75836 0.00006 -0.00261 0.00181 -0.00078 2.75757 D141 0.73589 -0.00006 -0.00282 0.00120 -0.00161 0.73428 D142 0.77566 0.00006 -0.00301 0.00093 -0.00206 0.77360 D143 -1.48961 0.00011 -0.00297 0.00120 -0.00176 -1.49136 D144 2.77111 -0.00000 -0.00318 0.00059 -0.00259 2.76852 D145 2.88937 0.00000 -0.00282 0.00119 -0.00163 2.88774 D146 0.62410 0.00006 -0.00278 0.00145 -0.00133 0.62277 D147 -1.39837 -0.00006 -0.00299 0.00084 -0.00216 -1.40053 D148 0.25614 -0.00028 0.00309 -0.00522 -0.00210 0.25403 D149 -2.96928 -0.00013 0.00384 -0.00269 0.00117 -2.96811 D150 2.53102 -0.00010 0.00378 -0.00495 -0.00120 2.52982 D151 -0.69440 0.00005 0.00453 -0.00242 0.00208 -0.69232 D152 -1.70233 -0.00008 0.00324 -0.00428 -0.00105 -1.70338 D153 1.35543 0.00007 0.00398 -0.00175 0.00223 1.35766 D154 3.13943 0.00002 -0.00110 0.00023 -0.00087 3.13857 D155 -0.00890 -0.00002 -0.00041 -0.00096 -0.00137 -0.01027 D156 -0.00455 0.00002 -0.00141 0.00103 -0.00038 -0.00493 D157 3.13030 -0.00002 -0.00072 -0.00016 -0.00089 3.12941 D158 -0.01868 -0.00001 0.00051 -0.00018 0.00033 -0.01835 D159 3.12987 0.00003 -0.00020 0.00105 0.00085 3.13072 D160 3.13105 -0.00003 0.00048 -0.00115 -0.00068 3.13038 D161 -0.00358 0.00001 -0.00023 0.00008 -0.00016 -0.00373 Item Value Threshold Converged? Maximum Force 0.001523 0.002500 YES RMS Force 0.000223 0.001667 YES Maximum Displacement 0.099316 0.010000 NO RMS Displacement 0.027498 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.499159 -0.551066 0.266391 2 15 0 2.288161 -2.177305 -1.344624 3 8 0 1.234945 -0.930717 -1.142659 4 8 0 -0.927999 -0.127336 -0.301292 5 8 0 3.496309 -1.876938 -0.320093 6 8 0 0.350383 -1.948954 1.021381 7 8 0 2.833228 -1.930428 -2.803676 8 8 0 4.331869 0.249912 -2.204981 9 8 0 -5.044283 3.146945 -1.746405 10 8 0 -2.999792 3.767392 -0.200440 11 8 0 3.953669 2.026298 1.022856 12 8 0 6.599269 1.456203 -1.331323 13 8 0 5.637864 -0.831231 2.842337 14 8 0 -3.715412 0.366491 -0.909618 15 8 0 5.457732 -0.932692 0.184690 16 8 0 1.214240 0.498502 1.036272 17 8 0 1.633129 -3.466687 -1.043221 18 8 0 6.622253 1.184884 2.847720 19 8 0 -5.077959 0.593195 1.775644 20 8 0 -8.319946 -2.626408 1.722049 21 7 0 -5.956923 0.004455 -0.274592 22 7 0 -6.700174 -1.012197 1.690967 23 6 0 -1.764332 0.810530 0.425940 24 6 0 4.069270 -0.635710 0.071470 25 6 0 -5.030582 0.879904 -1.007088 26 6 0 -2.786589 1.384420 -0.530985 27 6 0 3.857760 0.538190 -0.890573 28 6 0 -4.994538 2.362223 -0.570523 29 6 0 -3.611076 2.514290 0.108772 30 6 0 4.528789 1.764953 -0.243676 31 6 0 6.022988 1.485304 -0.015561 32 6 0 6.256249 0.142371 0.703025 33 6 0 6.169905 0.249048 2.239560 34 6 0 -5.849810 -0.091620 1.117210 35 6 0 -7.635494 -1.866190 1.060328 36 6 0 -6.825593 -0.813733 -0.974539 37 6 0 -7.647494 -1.707294 -0.385838 38 1 0 0.524708 -2.733175 0.443753 39 1 0 3.469843 -1.160662 -2.819883 40 1 0 5.304935 0.366280 -2.201475 41 1 0 -4.376077 3.848557 -1.621532 42 1 0 -3.195309 4.388509 0.517743 43 1 0 3.001540 1.808207 1.010614 44 1 0 7.564083 1.393840 -1.254840 45 1 0 5.417820 -1.485666 2.149922 46 1 0 -6.637101 -1.085971 2.700539 47 1 0 -1.138922 1.612490 0.829432 48 1 0 -2.272912 0.280933 1.236697 49 1 0 3.652287 -0.384014 1.049522 50 1 0 -5.366886 0.853567 -2.047826 51 1 0 -2.279082 1.776158 -1.423031 52 1 0 2.793905 0.745655 -0.988463 53 1 0 -5.823041 2.609173 0.104864 54 1 0 -3.703740 2.370270 1.185601 55 1 0 4.440491 2.622344 -0.925603 56 1 0 6.458457 2.282566 0.594772 57 1 0 7.286168 -0.174492 0.494632 58 1 0 -6.802922 -0.678544 -2.050220 59 1 0 -8.321056 -2.323861 -0.965402 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1891581 0.0366706 0.0351223 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5034.1013469391 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.22308049 A.U. after 12 cycles Convg = 0.2015D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001464453 RMS 0.000168418 Step number 53 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.32D+00 RLast= 1.04D-01 DXMaxT set to 7.02D-01 Eigenvalues --- 0.00230 0.00314 0.00418 0.00472 0.00583 Eigenvalues --- 0.00644 0.00754 0.00994 0.01032 0.01190 Eigenvalues --- 0.01244 0.01254 0.01396 0.01492 0.01563 Eigenvalues --- 0.01976 0.02049 0.02437 0.02601 0.02617 Eigenvalues --- 0.02660 0.02676 0.02753 0.02795 0.02842 Eigenvalues --- 0.03316 0.03342 0.03443 0.03558 0.03597 Eigenvalues --- 0.03788 0.04024 0.04419 0.04532 0.04762 Eigenvalues --- 0.04880 0.04934 0.05123 0.05323 0.05405 Eigenvalues --- 0.05569 0.05635 0.05705 0.05768 0.05816 Eigenvalues --- 0.05897 0.06012 0.06326 0.06384 0.06661 Eigenvalues --- 0.06746 0.06968 0.07095 0.07263 0.07679 Eigenvalues --- 0.07704 0.07920 0.08316 0.08628 0.09815 Eigenvalues --- 0.10687 0.11330 0.11623 0.12281 0.12761 Eigenvalues --- 0.13910 0.14328 0.14928 0.15349 0.15531 Eigenvalues --- 0.15740 0.15862 0.15933 0.16002 0.16022 Eigenvalues --- 0.16081 0.16110 0.16229 0.16411 0.16495 Eigenvalues --- 0.16677 0.16774 0.16880 0.17264 0.17487 Eigenvalues --- 0.18274 0.18893 0.18974 0.19806 0.20534 Eigenvalues --- 0.21238 0.21334 0.21834 0.22139 0.22425 Eigenvalues --- 0.22918 0.23293 0.23743 0.24451 0.24621 Eigenvalues --- 0.24888 0.25059 0.25208 0.25527 0.26008 Eigenvalues --- 0.26224 0.26482 0.26685 0.27287 0.27962 Eigenvalues --- 0.28055 0.28426 0.29698 0.30732 0.33647 Eigenvalues --- 0.33883 0.33966 0.34178 0.34285 0.34337 Eigenvalues --- 0.34423 0.34436 0.34456 0.34669 0.34901 Eigenvalues --- 0.36572 0.37442 0.37586 0.38127 0.38857 Eigenvalues --- 0.39276 0.40922 0.41222 0.41615 0.42168 Eigenvalues --- 0.42693 0.45229 0.48237 0.48498 0.49163 Eigenvalues --- 0.51098 0.51182 0.51345 0.51453 0.51734 Eigenvalues --- 0.51911 0.53316 0.54723 0.55265 0.57213 Eigenvalues --- 0.59794 0.61033 0.61875 0.63353 0.64261 Eigenvalues --- 0.67951 0.72346 0.73658 0.78544 0.80903 Eigenvalues --- 0.84597 0.91059 0.92552 0.94316 0.94837 Eigenvalues --- 0.96337 0.97201 1.00393 1.01914 1.06296 Eigenvalues --- 1.196141000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.392 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.21319 -0.04823 -0.50422 0.36244 -0.03170 DIIS coeff's: 0.02071 -0.03087 0.05993 -0.04125 Cosine: 0.913 > 0.500 Length: 1.320 GDIIS step was calculated using 9 of the last 53 vectors. Iteration 1 RMS(Cart)= 0.02266590 RMS(Int)= 0.00007801 Iteration 2 RMS(Cart)= 0.00015966 RMS(Int)= 0.00000456 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000456 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08838 0.00079 0.00216 0.00027 0.00244 3.09082 R2 3.01089 -0.00017 0.00046 -0.00003 0.00043 3.01132 R3 3.01542 -0.00023 -0.00060 0.00005 -0.00055 3.01488 R4 2.80651 -0.00018 -0.00069 -0.00025 -0.00094 2.80557 R5 3.10746 0.00146 -0.00121 0.00105 -0.00016 3.10730 R6 3.04680 -0.00093 0.00010 -0.00039 -0.00030 3.04650 R7 2.98007 -0.00010 -0.00006 -0.00019 -0.00025 2.97981 R8 2.79169 -0.00014 0.00027 -0.00028 -0.00002 2.79168 R9 2.74363 -0.00033 -0.00045 -0.00042 -0.00088 2.74275 R10 2.68730 -0.00002 0.00001 -0.00009 -0.00007 2.68723 R11 1.86982 -0.00035 0.00039 -0.00065 -0.00026 1.86956 R12 1.88791 -0.00024 -0.00046 -0.00049 -0.00095 1.88696 R13 2.69613 0.00009 -0.00027 0.00054 0.00027 2.69640 R14 1.85194 -0.00010 -0.00015 -0.00000 -0.00015 1.85179 R15 2.67312 0.00002 0.00022 0.00012 0.00034 2.67346 R16 1.84609 -0.00000 -0.00005 0.00001 -0.00004 1.84605 R17 2.69877 0.00004 0.00028 0.00008 0.00036 2.69913 R18 1.83196 -0.00002 0.00001 -0.00008 -0.00007 1.83189 R19 2.67459 0.00003 0.00026 0.00030 0.00057 2.67516 R20 1.84600 0.00014 -0.00006 -0.00032 -0.00038 1.84562 R21 2.71502 0.00005 -0.00017 0.00032 0.00015 2.71517 R22 1.83275 0.00005 0.00003 0.00009 0.00013 1.83287 R23 2.54476 -0.00101 -0.00067 -0.00104 -0.00171 2.54305 R24 1.84782 0.00018 -0.00008 0.00003 -0.00005 1.84777 R25 2.67432 -0.00001 -0.00003 0.00007 0.00004 2.67436 R26 2.70056 -0.00012 -0.00011 -0.00027 -0.00037 2.70019 R27 2.69168 -0.00009 -0.00029 -0.00000 -0.00029 2.69139 R28 2.71362 0.00017 -0.00002 -0.00013 -0.00016 2.71346 R29 2.27574 0.00004 0.00004 0.00016 0.00020 2.27594 R30 2.31309 -0.00011 0.00005 -0.00006 -0.00000 2.31309 R31 2.30227 0.00006 0.00007 0.00005 0.00012 2.30239 R32 2.77801 -0.00006 -0.00000 -0.00020 -0.00020 2.77781 R33 2.64414 0.00007 -0.00017 0.00004 -0.00014 2.64401 R34 2.61435 0.00005 -0.00001 0.00003 0.00003 2.61438 R35 2.60465 0.00013 -0.00002 0.00004 0.00002 2.60467 R36 2.67370 -0.00008 -0.00016 -0.00014 -0.00030 2.67340 R37 1.91661 0.00005 -0.00006 -0.00003 -0.00009 1.91652 R38 2.85972 -0.00001 -0.00006 -0.00004 -0.00010 2.85961 R39 2.06757 0.00003 0.00007 0.00008 0.00015 2.06772 R40 2.06703 0.00001 0.00008 0.00004 0.00013 2.06716 R41 2.89585 0.00035 0.00045 0.00040 0.00086 2.89671 R42 2.06474 0.00006 0.00027 0.00016 0.00042 2.06517 R43 2.92093 -0.00004 -0.00013 -0.00014 -0.00027 2.92066 R44 2.06744 0.00000 -0.00001 0.00005 0.00005 2.06749 R45 2.90654 0.00002 0.00009 -0.00016 -0.00007 2.90647 R46 2.07592 0.00006 0.00003 0.00011 0.00014 2.07606 R47 2.91147 0.00007 0.00038 -0.00045 -0.00007 2.91140 R48 2.05660 -0.00005 -0.00007 0.00039 0.00032 2.05692 R49 2.92666 -0.00009 -0.00008 -0.00023 -0.00032 2.92634 R50 2.07315 -0.00005 -0.00003 -0.00009 -0.00011 2.07304 R51 2.06049 0.00004 -0.00007 0.00010 0.00003 2.06052 R52 2.90482 0.00009 -0.00061 -0.00010 -0.00072 2.90410 R53 2.07693 -0.00002 -0.00011 -0.00002 -0.00014 2.07679 R54 2.91180 -0.00001 0.00015 -0.00068 -0.00054 2.91126 R55 2.06816 0.00002 -0.00001 0.00005 0.00004 2.06821 R56 2.91519 0.00026 0.00039 0.00036 0.00075 2.91594 R57 2.07402 -0.00003 -0.00001 -0.00008 -0.00010 2.07393 R58 2.74940 0.00006 -0.00014 -0.00007 -0.00022 2.74918 R59 2.54976 -0.00003 -0.00001 -0.00002 -0.00003 2.54973 R60 2.04918 0.00006 -0.00005 -0.00002 -0.00007 2.04911 R61 2.04382 0.00005 -0.00005 -0.00002 -0.00007 2.04375 A1 1.72932 -0.00007 -0.00065 -0.00038 -0.00103 1.72829 A2 1.81976 0.00044 -0.00022 0.00050 0.00028 1.82004 A3 1.97614 -0.00004 -0.00049 0.00020 -0.00029 1.97586 A4 1.89446 -0.00031 0.00021 -0.00030 -0.00009 1.89437 A5 2.01311 0.00005 0.00020 0.00059 0.00079 2.01391 A6 2.00284 -0.00005 0.00072 -0.00058 0.00014 2.00298 A7 1.83451 -0.00052 -0.00128 -0.00107 -0.00235 1.83216 A8 1.78886 0.00025 0.00140 -0.00077 0.00064 1.78949 A9 1.93115 0.00023 0.00039 0.00118 0.00157 1.93271 A10 1.87524 0.00005 -0.00026 0.00032 0.00007 1.87531 A11 1.94465 0.00016 0.00061 0.00079 0.00140 1.94605 A12 2.06992 -0.00023 -0.00091 -0.00065 -0.00157 2.06835 A13 2.17773 0.00095 0.00130 0.00034 0.00164 2.17937 A14 2.10517 -0.00007 -0.00075 -0.00019 -0.00094 2.10423 A15 2.26463 0.00024 -0.00110 0.00113 0.00002 2.26466 A16 1.98415 0.00004 0.00004 -0.00016 -0.00013 1.98402 A17 1.93465 0.00006 0.00030 -0.00000 0.00030 1.93495 A18 1.87828 0.00016 0.00024 0.00098 0.00123 1.87951 A19 1.84222 -0.00015 -0.00014 -0.00023 -0.00037 1.84185 A20 1.89173 -0.00004 -0.00053 0.00012 -0.00040 1.89133 A21 1.92157 -0.00014 -0.00073 -0.00031 -0.00104 1.92053 A22 1.90510 0.00003 -0.00047 0.00037 -0.00010 1.90499 A23 1.88477 -0.00001 0.00029 -0.00016 0.00013 1.88490 A24 1.94319 -0.00002 -0.00018 -0.00033 -0.00051 1.94268 A25 1.99836 0.00006 0.00138 0.00096 0.00235 2.00071 A26 2.08092 0.00000 -0.00014 0.00038 0.00024 2.08116 A27 2.08951 -0.00002 0.00006 -0.00043 -0.00037 2.08914 A28 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0.00068 -1.25997 D140 2.75757 -0.00007 0.00028 -0.00038 -0.00010 2.75748 D141 0.73428 -0.00006 0.00014 0.00045 0.00059 0.73487 D142 0.77360 0.00003 0.00018 0.00144 0.00161 0.77521 D143 -1.49136 0.00001 0.00030 0.00054 0.00084 -1.49053 D144 2.76852 0.00002 0.00015 0.00137 0.00152 2.77005 D145 2.88774 0.00001 0.00008 0.00060 0.00067 2.88841 D146 0.62277 -0.00000 0.00021 -0.00031 -0.00010 0.62267 D147 -1.40053 0.00001 0.00006 0.00053 0.00059 -1.39994 D148 0.25403 0.00001 -0.00076 0.00121 0.00044 0.25448 D149 -2.96811 -0.00004 -0.00022 -0.00063 -0.00085 -2.96896 D150 2.52982 0.00003 -0.00029 0.00174 0.00146 2.53128 D151 -0.69232 -0.00001 0.00025 -0.00009 0.00017 -0.69215 D152 -1.70338 0.00001 -0.00032 0.00100 0.00069 -1.70270 D153 1.35766 -0.00004 0.00022 -0.00083 -0.00061 1.35706 D154 3.13857 0.00002 -0.00049 0.00056 0.00007 3.13864 D155 -0.01027 0.00000 -0.00068 0.00063 -0.00006 -0.01033 D156 -0.00493 0.00000 -0.00035 -0.00012 -0.00047 -0.00540 D157 3.12941 -0.00001 -0.00054 -0.00006 -0.00060 3.12881 D158 -0.01835 0.00000 0.00025 0.00006 0.00031 -0.01804 D159 3.13072 0.00001 0.00045 -0.00001 0.00044 3.13116 D160 3.13038 0.00000 -0.00011 0.00052 0.00042 3.13079 D161 -0.00373 0.00002 0.00009 0.00046 0.00054 -0.00319 Item Value Threshold Converged? Maximum Force 0.001464 0.002500 YES RMS Force 0.000168 0.001667 YES Maximum Displacement 0.078551 0.010000 NO RMS Displacement 0.022633 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.496592 -0.534614 0.285363 2 15 0 2.274557 -2.181669 -1.320889 3 8 0 1.232819 -0.925094 -1.121993 4 8 0 -0.929536 -0.113098 -0.287175 5 8 0 3.490150 -1.879661 -0.305940 6 8 0 0.345063 -1.926774 1.049721 7 8 0 2.812799 -1.951369 -2.785030 8 8 0 4.332050 0.216847 -2.216141 9 8 0 -5.049524 3.148315 -1.745342 10 8 0 -3.014906 3.776094 -0.189483 11 8 0 3.987159 2.042581 0.987022 12 8 0 6.620148 1.405764 -1.363935 13 8 0 5.642632 -0.798206 2.850813 14 8 0 -3.714059 0.371907 -0.902344 15 8 0 5.456379 -0.945414 0.195307 16 8 0 1.213057 0.518687 1.047862 17 8 0 1.612785 -3.464504 -1.006590 18 8 0 6.647234 1.207239 2.818693 19 8 0 -5.095029 0.593842 1.774696 20 8 0 -8.324218 -2.638072 1.698633 21 7 0 -5.957618 0.001758 -0.281443 22 7 0 -6.710844 -1.017437 1.678851 23 6 0 -1.766837 0.826341 0.435975 24 6 0 4.070990 -0.638380 0.073518 25 6 0 -5.030283 0.881079 -1.007805 26 6 0 -2.790750 1.394189 -0.522696 27 6 0 3.868438 0.526046 -0.902585 28 6 0 -5.002051 2.362934 -0.569592 29 6 0 -3.622178 2.519793 0.115503 30 6 0 4.555396 1.755147 -0.277300 31 6 0 6.046593 1.462967 -0.047816 32 6 0 6.266273 0.130512 0.693579 33 6 0 6.183537 0.265337 2.228498 34 6 0 -5.859323 -0.094298 1.110938 35 6 0 -7.638125 -1.875091 1.041695 36 6 0 -6.817828 -0.820129 -0.987506 37 6 0 -7.640216 -1.716936 -0.404484 38 1 0 0.510948 -2.715281 0.475691 39 1 0 3.455935 -1.187988 -2.811542 40 1 0 5.306410 0.321049 -2.220190 41 1 0 -4.386418 3.853834 -1.615564 42 1 0 -3.215367 4.394759 0.529401 43 1 0 3.029325 1.852147 0.974525 44 1 0 7.583913 1.327644 -1.287855 45 1 0 5.412486 -1.461588 2.170334 46 1 0 -6.655224 -1.090327 2.688877 47 1 0 -1.143144 1.631994 0.834949 48 1 0 -2.273323 0.299711 1.250059 49 1 0 3.651899 -0.373066 1.047310 50 1 0 -5.360328 0.854143 -2.050556 51 1 0 -2.283486 1.788204 -1.413966 52 1 0 2.806111 0.743305 -0.997677 53 1 0 -5.834688 2.606303 0.101904 54 1 0 -3.718655 2.373598 1.191720 55 1 0 4.474066 2.602519 -0.972374 56 1 0 6.491910 2.265429 0.548474 57 1 0 7.292561 -0.200494 0.489575 58 1 0 -6.788052 -0.685001 -2.062984 59 1 0 -8.306709 -2.336636 -0.988792 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1895358 0.0366076 0.0350423 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5031.8264034429 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.22310432 A.U. after 11 cycles Convg = 0.7264D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001229630 RMS 0.000140385 Step number 54 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.33D+00 RLast= 6.78D-02 DXMaxT set to 7.02D-01 Eigenvalues --- 0.00219 0.00272 0.00443 0.00501 0.00587 Eigenvalues --- 0.00666 0.00759 0.00977 0.01025 0.01183 Eigenvalues --- 0.01230 0.01250 0.01394 0.01505 0.01564 Eigenvalues --- 0.01896 0.02043 0.02430 0.02570 0.02608 Eigenvalues --- 0.02652 0.02676 0.02756 0.02790 0.02842 Eigenvalues --- 0.03272 0.03318 0.03444 0.03573 0.03597 Eigenvalues --- 0.03771 0.04003 0.04420 0.04555 0.04726 Eigenvalues --- 0.04890 0.04925 0.05112 0.05352 0.05404 Eigenvalues --- 0.05568 0.05621 0.05721 0.05798 0.05844 Eigenvalues --- 0.05911 0.06032 0.06309 0.06385 0.06670 Eigenvalues --- 0.06756 0.06859 0.07095 0.07251 0.07639 Eigenvalues --- 0.07681 0.07928 0.08306 0.08635 0.09874 Eigenvalues --- 0.10688 0.11350 0.11621 0.12247 0.12877 Eigenvalues --- 0.13851 0.14616 0.14940 0.15349 0.15529 Eigenvalues --- 0.15766 0.15871 0.15937 0.16004 0.16021 Eigenvalues --- 0.16065 0.16123 0.16237 0.16407 0.16537 Eigenvalues --- 0.16748 0.16816 0.16962 0.17214 0.17491 Eigenvalues --- 0.18342 0.18914 0.19070 0.19773 0.20485 Eigenvalues --- 0.21315 0.21408 0.21605 0.22159 0.22412 Eigenvalues --- 0.22623 0.23418 0.23803 0.24472 0.24596 Eigenvalues --- 0.24888 0.25078 0.25231 0.25670 0.26009 Eigenvalues --- 0.26283 0.26575 0.26714 0.27551 0.27987 Eigenvalues --- 0.28104 0.29211 0.29685 0.31002 0.33648 Eigenvalues --- 0.33885 0.33962 0.34185 0.34282 0.34338 Eigenvalues --- 0.34424 0.34438 0.34459 0.34689 0.35083 Eigenvalues --- 0.36572 0.37201 0.37546 0.38121 0.38915 Eigenvalues --- 0.39334 0.40911 0.41258 0.41662 0.42200 Eigenvalues --- 0.42707 0.45250 0.48259 0.48499 0.49170 Eigenvalues --- 0.51094 0.51180 0.51299 0.51450 0.51788 Eigenvalues --- 0.51884 0.53461 0.54797 0.55274 0.57220 Eigenvalues --- 0.59886 0.61032 0.61797 0.62605 0.64343 Eigenvalues --- 0.67262 0.70760 0.74043 0.78594 0.81934 Eigenvalues --- 0.85096 0.87793 0.92398 0.94285 0.94795 Eigenvalues --- 0.96126 0.97154 0.99716 1.00991 1.04210 Eigenvalues --- 1.214241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.489 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.21387 0.12778 -0.42282 -0.05601 0.06568 DIIS coeff's: 0.08420 0.03122 -0.08995 0.10934 0.02682 DIIS coeff's: -0.34432 0.30627 -0.16866 0.06047 0.10106 DIIS coeff's: -0.04434 -0.03495 0.01508 -0.02117 0.03484 DIIS coeff's: 0.00559 Cosine: 0.606 > 0.500 Length: 1.518 GDIIS step was calculated using 21 of the last 54 vectors. Iteration 1 RMS(Cart)= 0.00321998 RMS(Int)= 0.00001228 Iteration 2 RMS(Cart)= 0.00001181 RMS(Int)= 0.00000957 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000957 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09082 -0.00002 0.00002 -0.00022 -0.00020 3.09062 R2 3.01132 -0.00005 -0.00021 -0.00003 -0.00024 3.01108 R3 3.01488 0.00001 0.00004 0.00024 0.00027 3.01515 R4 2.80557 0.00010 -0.00016 0.00013 -0.00003 2.80554 R5 3.10730 0.00113 0.00119 0.00113 0.00232 3.10962 R6 3.04650 -0.00064 -0.00045 -0.00077 -0.00122 3.04528 R7 2.97981 -0.00008 -0.00043 0.00018 -0.00025 2.97956 R8 2.79168 -0.00010 -0.00022 -0.00016 -0.00038 2.79130 R9 2.74275 -0.00021 -0.00043 -0.00009 -0.00051 2.74224 R10 2.68723 0.00015 -0.00011 0.00022 0.00011 2.68734 R11 1.86956 -0.00021 -0.00059 -0.00038 -0.00096 1.86860 R12 1.88696 0.00015 -0.00031 0.00011 -0.00020 1.88676 R13 2.69640 0.00001 0.00025 0.00011 0.00036 2.69676 R14 1.85179 -0.00004 -0.00024 0.00004 -0.00020 1.85159 R15 2.67346 0.00002 0.00027 -0.00010 0.00018 2.67363 R16 1.84605 0.00002 -0.00003 0.00010 0.00007 1.84612 R17 2.69913 -0.00005 0.00015 -0.00005 0.00010 2.69922 R18 1.83189 0.00002 0.00004 0.00001 0.00005 1.83194 R19 2.67516 -0.00001 0.00035 -0.00016 0.00019 2.67535 R20 1.84562 -0.00002 0.00031 -0.00008 0.00024 1.84586 R21 2.71517 -0.00010 -0.00002 -0.00012 -0.00013 2.71503 R22 1.83287 -0.00001 0.00006 -0.00004 0.00002 1.83290 R23 2.54305 -0.00045 -0.00084 -0.00041 -0.00125 2.54181 R24 1.84777 0.00021 0.00003 0.00027 0.00030 1.84807 R25 2.67436 0.00006 -0.00004 0.00019 0.00015 2.67451 R26 2.70019 -0.00009 -0.00024 -0.00017 -0.00041 2.69977 R27 2.69139 -0.00009 -0.00032 -0.00008 -0.00040 2.69098 R28 2.71346 0.00006 0.00023 0.00000 0.00024 2.71370 R29 2.27594 -0.00001 0.00004 0.00006 0.00010 2.27604 R30 2.31309 -0.00014 -0.00001 -0.00012 -0.00013 2.31296 R31 2.30239 0.00002 0.00006 -0.00001 0.00005 2.30244 R32 2.77781 -0.00004 0.00013 -0.00004 0.00008 2.77789 R33 2.64401 0.00013 0.00002 0.00018 0.00020 2.64420 R34 2.61438 0.00006 0.00001 0.00011 0.00012 2.61450 R35 2.60467 0.00015 0.00002 0.00019 0.00021 2.60488 R36 2.67340 -0.00000 -0.00015 0.00002 -0.00013 2.67327 R37 1.91652 0.00009 0.00000 0.00009 0.00009 1.91661 R38 2.85961 0.00001 -0.00023 0.00040 0.00018 2.85979 R39 2.06772 0.00000 0.00004 -0.00003 0.00002 2.06773 R40 2.06716 0.00001 0.00002 0.00002 0.00004 2.06719 R41 2.89671 -0.00005 0.00010 -0.00021 -0.00010 2.89660 R42 2.06517 0.00007 0.00023 0.00015 0.00039 2.06556 R43 2.92066 0.00003 0.00031 -0.00006 0.00025 2.92092 R44 2.06749 -0.00001 -0.00005 0.00002 -0.00003 2.06746 R45 2.90647 0.00001 0.00005 -0.00004 0.00001 2.90648 R46 2.07606 0.00004 0.00009 0.00008 0.00017 2.07623 R47 2.91140 -0.00015 -0.00008 -0.00055 -0.00064 2.91076 R48 2.05692 0.00005 -0.00001 -0.00038 -0.00039 2.05653 R49 2.92634 -0.00004 -0.00009 0.00004 -0.00004 2.92629 R50 2.07304 -0.00003 -0.00003 -0.00017 -0.00020 2.07284 R51 2.06052 0.00004 -0.00013 0.00020 0.00007 2.06059 R52 2.90410 -0.00006 -0.00030 -0.00014 -0.00043 2.90367 R53 2.07679 0.00002 -0.00007 0.00006 -0.00001 2.07678 R54 2.91126 -0.00004 0.00001 0.00005 0.00006 2.91132 R55 2.06821 0.00002 0.00009 -0.00001 0.00008 2.06828 R56 2.91594 0.00012 0.00050 0.00014 0.00064 2.91658 R57 2.07393 0.00002 -0.00009 0.00007 -0.00002 2.07391 R58 2.74918 0.00014 -0.00007 0.00019 0.00012 2.74930 R59 2.54973 0.00001 -0.00001 -0.00001 -0.00002 2.54971 R60 2.04911 0.00008 0.00002 0.00011 0.00013 2.04924 R61 2.04375 0.00008 0.00001 0.00009 0.00010 2.04386 A1 1.72829 -0.00013 0.00041 -0.00006 0.00034 1.72863 A2 1.82004 0.00051 -0.00003 0.00082 0.00079 1.82083 A3 1.97586 -0.00024 -0.00027 0.00010 -0.00017 1.97569 A4 1.89437 -0.00024 -0.00014 -0.00027 -0.00041 1.89396 A5 2.01391 0.00009 0.00043 0.00048 0.00090 2.01481 A6 2.00298 0.00003 -0.00032 -0.00091 -0.00123 2.00175 A7 1.83216 -0.00017 -0.00215 -0.00031 -0.00247 1.82969 A8 1.78949 -0.00025 0.00041 -0.00048 -0.00005 1.78944 A9 1.93271 0.00044 0.00051 0.00022 0.00072 1.93343 A10 1.87531 0.00029 0.00029 0.00041 0.00069 1.87599 A11 1.94605 -0.00015 0.00070 0.00062 0.00130 1.94735 A12 2.06835 -0.00018 -0.00007 -0.00053 -0.00058 2.06777 A13 2.17937 0.00123 -0.00076 0.00001 -0.00075 2.17862 A14 2.10423 0.00003 -0.00003 0.00097 0.00093 2.10516 A15 2.26466 0.00065 0.00116 0.00005 0.00120 2.26586 A16 1.98402 0.00008 -0.00020 0.00006 -0.00014 1.98389 A17 1.93495 0.00002 -0.00036 -0.00022 -0.00059 1.93436 A18 1.87951 -0.00021 0.00070 -0.00123 -0.00053 1.87898 A19 1.84185 -0.00008 0.00027 -0.00071 -0.00044 1.84141 A20 1.89133 0.00002 -0.00030 0.00018 -0.00012 1.89121 A21 1.92053 0.00005 0.00018 -0.00085 -0.00067 1.91985 A22 1.90499 0.00000 -0.00025 0.00013 -0.00012 1.90488 A23 1.88490 0.00003 -0.00010 0.00043 0.00033 1.88523 A24 1.94268 -0.00004 0.00000 -0.00037 -0.00039 1.94229 A25 2.00071 0.00008 -0.00037 0.00091 0.00060 2.00131 A26 2.08116 -0.00012 0.00018 -0.00009 0.00008 2.08124 A27 2.08914 0.00010 -0.00008 0.00004 -0.00004 2.08910 A28 2.10689 0.00002 0.00000 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0.73487 0.00004 0.00010 -0.00108 -0.00098 0.73389 D142 0.77521 -0.00006 0.00042 -0.00183 -0.00142 0.77379 D143 -1.49053 0.00001 0.00009 -0.00079 -0.00070 -1.49123 D144 2.77005 -0.00001 0.00005 -0.00101 -0.00095 2.76909 D145 2.88841 -0.00005 0.00038 -0.00197 -0.00159 2.88681 D146 0.62267 0.00003 0.00005 -0.00093 -0.00088 0.62179 D147 -1.39994 0.00001 0.00001 -0.00115 -0.00113 -1.40107 D148 0.25448 -0.00000 -0.00153 -0.00020 -0.00173 0.25274 D149 -2.96896 -0.00000 -0.00110 0.00024 -0.00087 -2.96983 D150 2.53128 -0.00004 -0.00115 -0.00058 -0.00172 2.52956 D151 -0.69215 -0.00004 -0.00072 -0.00015 -0.00086 -0.69302 D152 -1.70270 0.00003 -0.00118 0.00005 -0.00114 -1.70383 D153 1.35706 0.00003 -0.00076 0.00048 -0.00028 1.35678 D154 3.13864 0.00001 0.00031 0.00052 0.00082 3.13946 D155 -0.01033 -0.00001 -0.00029 0.00020 -0.00008 -0.01041 D156 -0.00540 0.00003 0.00073 0.00050 0.00123 -0.00417 D157 3.12881 0.00001 0.00014 0.00018 0.00033 3.12914 D158 -0.01804 -0.00002 -0.00005 -0.00050 -0.00055 -0.01859 D159 3.13116 0.00000 0.00056 -0.00017 0.00039 3.13155 D160 3.13079 -0.00002 -0.00045 -0.00013 -0.00058 3.13021 D161 -0.00319 0.00000 0.00016 0.00019 0.00035 -0.00284 Item Value Threshold Converged? Maximum Force 0.001230 0.002500 YES RMS Force 0.000140 0.001667 YES Maximum Displacement 0.014309 0.010000 NO RMS Displacement 0.003224 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.499404 -0.531105 0.286637 2 15 0 2.273146 -2.184165 -1.318891 3 8 0 1.233802 -0.923858 -1.120921 4 8 0 -0.927492 -0.110404 -0.284230 5 8 0 3.488192 -1.880080 -0.304933 6 8 0 0.348099 -1.921579 1.054402 7 8 0 2.810496 -1.957451 -2.783775 8 8 0 4.328986 0.215585 -2.216373 9 8 0 -5.046549 3.146151 -1.748872 10 8 0 -3.015529 3.776358 -0.189426 11 8 0 3.987122 2.044075 0.985591 12 8 0 6.618543 1.405816 -1.366191 13 8 0 5.642844 -0.798451 2.848475 14 8 0 -3.711964 0.370485 -0.898198 15 8 0 5.454637 -0.945862 0.195065 16 8 0 1.217890 0.522264 1.047108 17 8 0 1.609476 -3.465306 -1.002623 18 8 0 6.650434 1.205392 2.816784 19 8 0 -5.099478 0.597005 1.775215 20 8 0 -8.325520 -2.638158 1.697101 21 7 0 -5.956604 0.000483 -0.282002 22 7 0 -6.714196 -1.015502 1.678324 23 6 0 -1.764245 0.830140 0.437571 24 6 0 4.069466 -0.638677 0.073684 25 6 0 -5.028143 0.879098 -1.007870 26 6 0 -2.789928 1.394637 -0.521334 27 6 0 3.866735 0.525707 -0.902348 28 6 0 -5.001475 2.361865 -0.572184 29 6 0 -3.622938 2.519991 0.115254 30 6 0 4.554643 1.754699 -0.278722 31 6 0 6.045696 1.462533 -0.049820 32 6 0 6.265858 0.130081 0.691500 33 6 0 6.184927 0.264105 2.226926 34 6 0 -5.861894 -0.092592 1.110936 35 6 0 -7.638857 -1.875363 1.040495 36 6 0 -6.814849 -0.823094 -0.988611 37 6 0 -7.638179 -1.719270 -0.405975 38 1 0 0.503137 -2.711227 0.479787 39 1 0 3.450268 -1.191476 -2.812702 40 1 0 5.303319 0.319026 -2.220809 41 1 0 -4.382212 3.850518 -1.618849 42 1 0 -3.222313 4.396960 0.526026 43 1 0 3.029661 1.851081 0.974065 44 1 0 7.581905 1.322365 -1.290486 45 1 0 5.411692 -1.461551 2.167835 46 1 0 -6.660639 -1.086913 2.688615 47 1 0 -1.140887 1.637715 0.833192 48 1 0 -2.268756 0.305334 1.254083 49 1 0 3.650333 -0.372857 1.047551 50 1 0 -5.355867 0.850063 -2.051280 51 1 0 -2.283564 1.787951 -1.413535 52 1 0 2.804682 0.743793 -0.996211 53 1 0 -5.835744 2.605893 0.096871 54 1 0 -3.721074 2.374181 1.191412 55 1 0 4.473173 2.601401 -0.974587 56 1 0 6.491126 2.264900 0.546588 57 1 0 7.291711 -0.201599 0.486452 58 1 0 -6.782571 -0.689798 -2.064313 59 1 0 -8.302819 -2.340593 -0.990772 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1895577 0.0366132 0.0350449 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5032.0645767869 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) SCF Done: E(RB+HF-LYP) = -2731.22311627 A.U. after 8 cycles Convg = 0.7670D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001515524 RMS 0.000125811 Step number 55 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.46D+00 RLast= 3.22D-02 DXMaxT set to 7.02D-01 Eigenvalues --- 0.00229 0.00292 0.00433 0.00495 0.00601 Eigenvalues --- 0.00669 0.00750 0.00780 0.01026 0.01174 Eigenvalues --- 0.01217 0.01245 0.01392 0.01501 0.01559 Eigenvalues --- 0.01836 0.02040 0.02415 0.02524 0.02606 Eigenvalues --- 0.02648 0.02677 0.02755 0.02782 0.02836 Eigenvalues --- 0.03069 0.03323 0.03464 0.03592 0.03603 Eigenvalues --- 0.03713 0.03949 0.04422 0.04578 0.04710 Eigenvalues --- 0.04866 0.04932 0.05115 0.05338 0.05402 Eigenvalues --- 0.05567 0.05576 0.05715 0.05794 0.05828 Eigenvalues --- 0.05902 0.06035 0.06310 0.06387 0.06669 Eigenvalues --- 0.06754 0.06963 0.07098 0.07309 0.07645 Eigenvalues --- 0.07707 0.07910 0.08384 0.08637 0.09923 Eigenvalues --- 0.10708 0.11536 0.11619 0.12283 0.12690 Eigenvalues --- 0.13861 0.14554 0.14835 0.15344 0.15520 Eigenvalues --- 0.15749 0.15872 0.15946 0.16003 0.16021 Eigenvalues --- 0.16076 0.16219 0.16259 0.16431 0.16535 Eigenvalues --- 0.16702 0.16827 0.17077 0.17143 0.17489 Eigenvalues --- 0.18393 0.18902 0.19078 0.19842 0.20402 Eigenvalues --- 0.20971 0.21355 0.21675 0.22192 0.22416 Eigenvalues --- 0.22906 0.23430 0.23776 0.24459 0.24602 Eigenvalues --- 0.24888 0.25087 0.25373 0.25795 0.26000 Eigenvalues --- 0.26364 0.26578 0.26788 0.27563 0.27998 Eigenvalues --- 0.28087 0.29137 0.29760 0.31126 0.33646 Eigenvalues --- 0.33893 0.33949 0.34192 0.34280 0.34357 Eigenvalues --- 0.34419 0.34432 0.34454 0.34729 0.35361 Eigenvalues --- 0.36570 0.36852 0.37507 0.38117 0.38956 Eigenvalues --- 0.39227 0.40810 0.41243 0.41630 0.42268 Eigenvalues --- 0.42709 0.45118 0.47812 0.48496 0.48916 Eigenvalues --- 0.50038 0.51024 0.51182 0.51411 0.51710 Eigenvalues --- 0.51917 0.52099 0.53650 0.54752 0.55336 Eigenvalues --- 0.57283 0.60147 0.61034 0.61922 0.63844 Eigenvalues --- 0.67317 0.71080 0.74450 0.78549 0.81115 Eigenvalues --- 0.83572 0.89507 0.92713 0.94239 0.94793 Eigenvalues --- 0.96050 0.97266 0.99214 1.00857 1.03682 Eigenvalues --- 1.217421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.375 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.23137 0.05234 -0.11832 -0.22973 0.08477 DIIS coeff's: -0.09137 0.01767 0.18417 -0.11664 -0.02137 DIIS coeff's: 0.00711 Cosine: 0.937 > 0.500 Length: 1.120 GDIIS step was calculated using 11 of the last 55 vectors. Iteration 1 RMS(Cart)= 0.01133431 RMS(Int)= 0.00002164 Iteration 2 RMS(Cart)= 0.00004782 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000283 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09062 -0.00009 -0.00006 0.00010 0.00005 3.09067 R2 3.01108 0.00002 -0.00009 0.00018 0.00008 3.01116 R3 3.01515 -0.00001 -0.00003 0.00007 0.00005 3.01519 R4 2.80554 0.00009 -0.00020 -0.00002 -0.00023 2.80532 R5 3.10962 0.00079 0.00108 0.00054 0.00163 3.11125 R6 3.04528 -0.00039 -0.00063 -0.00076 -0.00139 3.04389 R7 2.97956 0.00011 -0.00037 0.00038 0.00001 2.97957 R8 2.79130 -0.00002 -0.00032 -0.00004 -0.00036 2.79094 R9 2.74224 -0.00010 -0.00056 -0.00020 -0.00076 2.74148 R10 2.68734 0.00004 -0.00031 0.00009 -0.00021 2.68713 R11 1.86860 0.00002 -0.00072 -0.00006 -0.00078 1.86782 R12 1.88676 0.00016 -0.00049 -0.00005 -0.00053 1.88622 R13 2.69676 -0.00005 0.00042 -0.00022 0.00020 2.69696 R14 1.85159 0.00004 -0.00019 0.00002 -0.00017 1.85142 R15 2.67363 -0.00002 0.00037 0.00004 0.00041 2.67404 R16 1.84612 0.00001 0.00003 0.00002 0.00005 1.84617 R17 2.69922 -0.00009 0.00020 -0.00024 -0.00004 2.69918 R18 1.83194 0.00003 -0.00000 0.00003 0.00003 1.83197 R19 2.67535 -0.00001 0.00026 0.00007 0.00033 2.67568 R20 1.84586 -0.00009 0.00036 -0.00024 0.00011 1.84597 R21 2.71503 -0.00004 0.00011 -0.00016 -0.00005 2.71498 R22 1.83290 -0.00001 0.00008 -0.00004 0.00004 1.83293 R23 2.54181 -0.00004 -0.00094 -0.00036 -0.00130 2.54050 R24 1.84807 0.00007 0.00010 0.00018 0.00028 1.84835 R25 2.67451 0.00006 0.00015 0.00015 0.00031 2.67481 R26 2.69977 -0.00003 -0.00029 -0.00009 -0.00038 2.69940 R27 2.69098 0.00001 -0.00012 -0.00040 -0.00052 2.69046 R28 2.71370 0.00004 0.00033 0.00015 0.00048 2.71418 R29 2.27604 -0.00003 0.00002 0.00003 0.00005 2.27610 R30 2.31296 -0.00012 -0.00003 -0.00016 -0.00019 2.31277 R31 2.30244 -0.00002 0.00006 -0.00002 0.00004 2.30248 R32 2.77789 -0.00011 -0.00002 -0.00011 -0.00013 2.77776 R33 2.64420 0.00008 -0.00004 0.00018 0.00014 2.64435 R34 2.61450 0.00002 0.00006 0.00009 0.00015 2.61465 R35 2.60488 0.00008 0.00008 0.00019 0.00027 2.60516 R36 2.67327 0.00002 -0.00022 0.00002 -0.00020 2.67307 R37 1.91661 0.00005 -0.00002 0.00010 0.00009 1.91669 R38 2.85979 -0.00005 -0.00001 -0.00018 -0.00019 2.85959 R39 2.06773 0.00000 0.00006 0.00002 0.00008 2.06781 R40 2.06719 0.00001 0.00004 0.00006 0.00009 2.06729 R41 2.89660 -0.00009 0.00014 -0.00008 0.00005 2.89665 R42 2.06556 -0.00006 0.00030 -0.00021 0.00009 2.06565 R43 2.92092 -0.00001 -0.00005 0.00017 0.00012 2.92103 R44 2.06746 0.00001 -0.00000 -0.00000 -0.00000 2.06746 R45 2.90648 -0.00004 0.00004 -0.00023 -0.00020 2.90628 R46 2.07623 0.00001 0.00008 0.00004 0.00012 2.07635 R47 2.91076 -0.00005 -0.00026 -0.00020 -0.00047 2.91029 R48 2.05653 0.00012 -0.00016 0.00020 0.00004 2.05657 R49 2.92629 -0.00001 -0.00011 -0.00021 -0.00032 2.92598 R50 2.07284 0.00002 -0.00006 -0.00003 -0.00010 2.07274 R51 2.06059 0.00002 -0.00004 0.00007 0.00002 2.06061 R52 2.90367 0.00004 -0.00011 -0.00004 -0.00014 2.90352 R53 2.07678 0.00003 -0.00006 0.00008 0.00003 2.07681 R54 2.91132 -0.00008 -0.00016 -0.00020 -0.00036 2.91096 R55 2.06828 0.00002 0.00008 0.00002 0.00010 2.06838 R56 2.91658 0.00007 0.00047 0.00043 0.00089 2.91747 R57 2.07391 0.00003 -0.00009 0.00013 0.00003 2.07394 R58 2.74930 0.00010 -0.00006 0.00022 0.00016 2.74946 R59 2.54971 0.00000 -0.00004 -0.00001 -0.00004 2.54966 R60 2.04924 0.00004 -0.00001 0.00011 0.00010 2.04934 R61 2.04386 0.00003 -0.00000 0.00010 0.00010 2.04395 A1 1.72863 -0.00025 -0.00011 -0.00023 -0.00034 1.72829 A2 1.82083 0.00043 0.00032 0.00000 0.00032 1.82115 A3 1.97569 -0.00005 -0.00011 0.00005 -0.00006 1.97563 A4 1.89396 -0.00004 0.00028 0.00022 0.00049 1.89446 A5 2.01481 -0.00007 0.00033 -0.00008 0.00025 2.01506 A6 2.00175 -0.00000 -0.00061 0.00002 -0.00060 2.00115 A7 1.82969 0.00055 -0.00147 0.00084 -0.00063 1.82906 A8 1.78944 -0.00037 -0.00020 -0.00114 -0.00135 1.78809 A9 1.93343 0.00020 0.00075 0.00050 0.00126 1.93469 A10 1.87599 -0.00011 0.00019 0.00004 0.00022 1.87622 A11 1.94735 -0.00015 0.00085 -0.00027 0.00058 1.94793 A12 2.06777 -0.00006 -0.00038 0.00010 -0.00028 2.06749 A13 2.17862 0.00152 0.00215 0.00235 0.00450 2.18312 A14 2.10516 -0.00012 0.00018 -0.00010 0.00008 2.10523 A15 2.26586 0.00047 0.00165 -0.00056 0.00109 2.26695 A16 1.98389 0.00011 -0.00018 0.00042 0.00024 1.98413 A17 1.93436 0.00004 -0.00045 0.00013 -0.00032 1.93405 A18 1.87898 -0.00014 0.00081 -0.00119 -0.00038 1.87860 A19 1.84141 0.00000 -0.00008 0.00017 0.00009 1.84149 A20 1.89121 0.00002 -0.00023 0.00008 -0.00015 1.89106 A21 1.91985 0.00018 0.00019 0.00022 0.00041 1.92026 A22 1.90488 -0.00000 -0.00019 0.00011 -0.00008 1.90479 A23 1.88523 -0.00004 0.00025 -0.00037 -0.00012 1.88511 A24 1.94229 -0.00004 -0.00027 -0.00039 -0.00067 1.94163 A25 2.00131 0.00003 -0.00054 0.00046 -0.00010 2.00121 A26 2.08124 -0.00012 0.00019 -0.00022 -0.00003 2.08122 A27 2.08910 0.00010 -0.00020 0.00019 -0.00000 2.08909 A28 2.10693 0.00002 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-0.00022 -0.00013 0.73376 D142 0.77379 -0.00002 0.00010 -0.00034 -0.00024 0.77356 D143 -1.49123 -0.00002 0.00037 -0.00010 0.00028 -1.49096 D144 2.76909 -0.00000 0.00010 -0.00032 -0.00022 2.76887 D145 2.88681 -0.00001 0.00025 -0.00026 -0.00001 2.88680 D146 0.62179 -0.00001 0.00052 -0.00002 0.00050 0.62229 D147 -1.40107 0.00001 0.00024 -0.00024 0.00000 -1.40107 D148 0.25274 0.00005 0.00120 -0.00086 0.00034 0.25308 D149 -2.96983 0.00001 0.00065 -0.00052 0.00013 -2.96970 D150 2.52956 0.00001 0.00108 -0.00095 0.00013 2.52969 D151 -0.69302 -0.00003 0.00053 -0.00061 -0.00008 -0.69310 D152 -1.70383 0.00003 0.00158 -0.00068 0.00090 -1.70293 D153 1.35678 -0.00001 0.00103 -0.00034 0.00069 1.35747 D154 3.13946 0.00001 -0.00015 0.00024 0.00009 3.13955 D155 -0.01041 0.00000 -0.00060 0.00004 -0.00055 -0.01097 D156 -0.00417 0.00001 -0.00002 0.00023 0.00021 -0.00396 D157 3.12914 0.00000 -0.00046 0.00003 -0.00043 3.12871 D158 -0.01859 -0.00000 0.00000 -0.00018 -0.00018 -0.01877 D159 3.13155 0.00000 0.00046 0.00002 0.00048 3.13203 D160 3.13021 -0.00000 -0.00009 -0.00015 -0.00024 3.12997 D161 -0.00284 -0.00000 0.00037 0.00005 0.00042 -0.00242 Item Value Threshold Converged? Maximum Force 0.001516 0.002500 YES RMS Force 0.000126 0.001667 YES Maximum Displacement 0.048316 0.010000 NO RMS Displacement 0.011339 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.503145 -0.520816 0.285671 2 15 0 2.274226 -2.171923 -1.332359 3 8 0 1.238441 -0.909473 -1.122584 4 8 0 -0.925385 -0.104907 -0.284741 5 8 0 3.491871 -1.877650 -0.319795 6 8 0 0.357729 -1.912272 1.052845 7 8 0 2.807562 -1.934276 -2.796984 8 8 0 4.325595 0.237758 -2.212365 9 8 0 -5.049307 3.140614 -1.747732 10 8 0 -3.021964 3.772094 -0.183714 11 8 0 3.996746 2.033227 1.009742 12 8 0 6.619945 1.417881 -1.357257 13 8 0 5.658416 -0.831469 2.836336 14 8 0 -3.716932 0.364952 -0.890897 15 8 0 5.460572 -0.949804 0.182911 16 8 0 1.218091 0.534301 1.046820 17 8 0 1.609073 -3.454241 -1.024996 18 8 0 6.665737 1.172350 2.824063 19 8 0 -5.113060 0.596701 1.778598 20 8 0 -8.338164 -2.639352 1.695653 21 7 0 -5.963063 -0.003905 -0.280437 22 7 0 -6.727512 -1.016051 1.679270 23 6 0 -1.766744 0.829215 0.439236 24 6 0 4.075411 -0.640778 0.069589 25 6 0 -5.032784 0.873937 -1.004767 26 6 0 -2.795556 1.390816 -0.517854 27 6 0 3.869161 0.534140 -0.893031 28 6 0 -5.006704 2.357101 -0.570178 29 6 0 -3.629292 2.515268 0.119126 30 6 0 4.560071 1.755975 -0.259350 31 6 0 6.051665 1.460844 -0.038420 32 6 0 6.274071 0.120754 0.687919 33 6 0 6.198111 0.237610 2.225477 34 6 0 -5.873099 -0.094144 1.113078 35 6 0 -7.649386 -1.877636 1.039969 36 6 0 -6.818445 -0.829388 -0.988448 37 6 0 -7.643590 -1.724565 -0.406899 38 1 0 0.499851 -2.701181 0.474599 39 1 0 3.445123 -1.166693 -2.822071 40 1 0 5.299993 0.339617 -2.219235 41 1 0 -4.385290 3.845169 -1.616892 42 1 0 -3.231629 4.392493 0.531096 43 1 0 3.039020 1.841158 0.999751 44 1 0 7.583104 1.328417 -1.285711 45 1 0 5.424896 -1.486735 2.148743 46 1 0 -6.677428 -1.085475 2.689922 47 1 0 -1.147674 1.639462 0.836235 48 1 0 -2.268163 0.300248 1.255034 49 1 0 3.660104 -0.384903 1.047804 50 1 0 -5.357864 0.844104 -2.048982 51 1 0 -2.291576 1.784178 -1.411460 52 1 0 2.806742 0.753510 -0.979735 53 1 0 -5.842215 2.601823 0.096985 54 1 0 -3.728473 2.368232 1.195033 55 1 0 4.477027 2.609824 -0.946261 56 1 0 6.499510 2.256716 0.564934 57 1 0 7.299037 -0.209382 0.475972 58 1 0 -6.782129 -0.698409 -2.064360 59 1 0 -8.305573 -2.347771 -0.992799 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1899496 0.0365196 0.0349818 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5030.5925050665 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.22312827 A.U. after 11 cycles Convg = 0.2354D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000613233 RMS 0.000074832 Step number 56 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.27D+00 RLast= 4.60D-02 DXMaxT set to 7.02D-01 Eigenvalues --- 0.00226 0.00269 0.00404 0.00460 0.00594 Eigenvalues --- 0.00663 0.00702 0.00773 0.01030 0.01216 Eigenvalues --- 0.01225 0.01252 0.01401 0.01503 0.01525 Eigenvalues --- 0.01841 0.02049 0.02416 0.02500 0.02606 Eigenvalues --- 0.02647 0.02678 0.02755 0.02776 0.02833 Eigenvalues --- 0.02994 0.03327 0.03446 0.03592 0.03602 Eigenvalues --- 0.03702 0.03946 0.04423 0.04588 0.04728 Eigenvalues --- 0.04866 0.04933 0.05131 0.05341 0.05401 Eigenvalues --- 0.05545 0.05594 0.05717 0.05772 0.05821 Eigenvalues --- 0.05897 0.06024 0.06318 0.06387 0.06666 Eigenvalues --- 0.06753 0.07018 0.07111 0.07305 0.07686 Eigenvalues --- 0.07724 0.07903 0.08409 0.08640 0.09986 Eigenvalues --- 0.10696 0.11550 0.11630 0.12342 0.12658 Eigenvalues --- 0.13976 0.14788 0.14999 0.15369 0.15581 Eigenvalues --- 0.15763 0.15871 0.15943 0.16003 0.16019 Eigenvalues --- 0.16106 0.16235 0.16302 0.16486 0.16560 Eigenvalues --- 0.16832 0.16868 0.17139 0.17184 0.17510 Eigenvalues --- 0.18364 0.18874 0.19255 0.19910 0.20605 Eigenvalues --- 0.21110 0.21418 0.22042 0.22380 0.22433 Eigenvalues --- 0.23060 0.23398 0.23737 0.24584 0.24611 Eigenvalues --- 0.24889 0.25090 0.25486 0.25825 0.26050 Eigenvalues --- 0.26493 0.26592 0.26890 0.27430 0.28015 Eigenvalues --- 0.28100 0.29024 0.29746 0.31011 0.33645 Eigenvalues --- 0.33887 0.33954 0.34204 0.34284 0.34359 Eigenvalues --- 0.34421 0.34432 0.34456 0.34737 0.35271 Eigenvalues --- 0.36555 0.37220 0.37490 0.38064 0.39015 Eigenvalues --- 0.39354 0.41012 0.41301 0.41719 0.42592 Eigenvalues --- 0.42740 0.44861 0.47986 0.48495 0.48946 Eigenvalues --- 0.50679 0.51027 0.51224 0.51416 0.51640 Eigenvalues --- 0.51914 0.52261 0.53830 0.54627 0.55358 Eigenvalues --- 0.57257 0.58848 0.61033 0.61925 0.63600 Eigenvalues --- 0.67774 0.71594 0.74253 0.78681 0.80191 Eigenvalues --- 0.84074 0.91370 0.94210 0.94404 0.94964 Eigenvalues --- 0.96329 0.98400 1.00023 1.01426 1.04800 Eigenvalues --- 1.228201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.481 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.09251 0.06765 -0.05283 -0.12716 -0.05040 DIIS coeff's: 0.07993 0.01163 -0.00665 -0.00703 -0.02769 DIIS coeff's: 0.02265 -0.00261 Cosine: 0.941 > 0.500 Length: 1.142 GDIIS step was calculated using 12 of the last 56 vectors. Iteration 1 RMS(Cart)= 0.00628932 RMS(Int)= 0.00000772 Iteration 2 RMS(Cart)= 0.00002279 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000225 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09067 -0.00061 0.00013 -0.00039 -0.00026 3.09041 R2 3.01116 0.00003 -0.00008 0.00012 0.00003 3.01120 R3 3.01519 0.00013 0.00003 0.00007 0.00010 3.01529 R4 2.80532 0.00008 -0.00007 0.00000 -0.00007 2.80525 R5 3.11125 0.00019 0.00056 0.00032 0.00088 3.11212 R6 3.04389 -0.00000 -0.00048 -0.00049 -0.00097 3.04292 R7 2.97957 0.00023 0.00001 0.00033 0.00033 2.97991 R8 2.79094 -0.00005 -0.00007 -0.00004 -0.00011 2.79082 R9 2.74148 0.00011 -0.00022 -0.00004 -0.00026 2.74122 R10 2.68713 0.00008 0.00012 -0.00003 0.00009 2.68722 R11 1.86782 0.00002 -0.00024 -0.00005 -0.00030 1.86752 R12 1.88622 0.00024 -0.00007 0.00014 0.00007 1.88629 R13 2.69696 -0.00010 0.00012 -0.00023 -0.00012 2.69685 R14 1.85142 0.00008 -0.00002 0.00015 0.00013 1.85156 R15 2.67404 -0.00014 -0.00004 -0.00008 -0.00012 2.67392 R16 1.84617 -0.00003 0.00004 -0.00002 0.00001 1.84619 R17 2.69918 -0.00010 -0.00004 -0.00014 -0.00018 2.69900 R18 1.83197 0.00002 0.00002 0.00002 0.00004 1.83201 R19 2.67568 -0.00017 0.00000 -0.00014 -0.00013 2.67555 R20 1.84597 -0.00007 -0.00017 -0.00008 -0.00025 1.84572 R21 2.71498 0.00000 -0.00004 -0.00003 -0.00007 2.71490 R22 1.83293 -0.00001 0.00002 -0.00001 0.00001 1.83294 R23 2.54050 0.00047 -0.00046 0.00011 -0.00035 2.54016 R24 1.84835 -0.00003 0.00006 0.00008 0.00014 1.84850 R25 2.67481 0.00007 0.00005 0.00026 0.00032 2.67513 R26 2.69940 0.00006 -0.00016 0.00003 -0.00013 2.69927 R27 2.69046 0.00009 -0.00003 -0.00009 -0.00012 2.69035 R28 2.71418 -0.00001 -0.00006 0.00012 0.00006 2.71424 R29 2.27610 -0.00004 0.00006 -0.00001 0.00004 2.27614 R30 2.31277 -0.00007 -0.00008 -0.00009 -0.00018 2.31259 R31 2.30248 -0.00005 0.00001 -0.00003 -0.00001 2.30247 R32 2.77776 -0.00013 -0.00005 -0.00030 -0.00035 2.77740 R33 2.64435 0.00007 0.00011 0.00015 0.00026 2.64461 R34 2.61465 -0.00002 0.00001 0.00002 0.00003 2.61468 R35 2.60516 0.00001 0.00006 0.00011 0.00017 2.60532 R36 2.67307 0.00006 -0.00003 0.00003 -0.00000 2.67307 R37 1.91669 0.00001 0.00003 0.00005 0.00008 1.91677 R38 2.85959 0.00000 -0.00003 0.00008 0.00005 2.85964 R39 2.06781 -0.00001 0.00003 -0.00001 0.00002 2.06783 R40 2.06729 -0.00000 -0.00001 0.00005 0.00004 2.06733 R41 2.89665 0.00001 0.00002 0.00002 0.00004 2.89669 R42 2.06565 -0.00002 0.00016 0.00001 0.00017 2.06582 R43 2.92103 0.00000 0.00018 0.00006 0.00025 2.92128 R44 2.06746 0.00002 0.00002 0.00003 0.00005 2.06751 R45 2.90628 -0.00003 -0.00005 -0.00008 -0.00013 2.90615 R46 2.07635 -0.00001 0.00007 -0.00000 0.00006 2.07641 R47 2.91029 0.00001 -0.00018 -0.00010 -0.00028 2.91001 R48 2.05657 -0.00002 0.00027 -0.00012 0.00014 2.05671 R49 2.92598 0.00005 0.00001 0.00010 0.00011 2.92609 R50 2.07274 0.00003 -0.00003 -0.00001 -0.00004 2.07270 R51 2.06061 0.00001 0.00005 0.00003 0.00008 2.06069 R52 2.90352 0.00009 -0.00014 0.00027 0.00013 2.90365 R53 2.07681 0.00002 0.00003 0.00004 0.00006 2.07687 R54 2.91096 -0.00006 -0.00025 -0.00007 -0.00032 2.91064 R55 2.06838 -0.00000 0.00004 -0.00000 0.00004 2.06842 R56 2.91747 -0.00011 0.00017 -0.00003 0.00014 2.91761 R57 2.07394 0.00002 0.00002 0.00003 0.00005 2.07399 R58 2.74946 0.00006 0.00004 0.00015 0.00019 2.74966 R59 2.54966 0.00000 -0.00000 -0.00002 -0.00002 2.54964 R60 2.04934 0.00000 0.00004 0.00005 0.00008 2.04942 R61 2.04395 -0.00000 0.00003 0.00004 0.00006 2.04402 A1 1.72829 -0.00008 -0.00007 -0.00013 -0.00020 1.72809 A2 1.82115 0.00009 0.00036 0.00024 0.00060 1.82174 A3 1.97563 0.00015 -0.00027 0.00045 0.00018 1.97581 A4 1.89446 0.00003 -0.00048 0.00037 -0.00012 1.89434 A5 2.01506 -0.00001 0.00027 0.00004 0.00031 2.01537 A6 2.00115 -0.00016 0.00016 -0.00082 -0.00067 2.00048 A7 1.82906 0.00030 -0.00045 0.00012 -0.00033 1.82873 A8 1.78809 0.00000 -0.00026 -0.00001 -0.00026 1.78783 A9 1.93469 -0.00010 0.00056 0.00029 0.00085 1.93554 A10 1.87622 -0.00021 0.00008 -0.00072 -0.00063 1.87558 A11 1.94793 -0.00001 0.00039 0.00018 0.00058 1.94850 A12 2.06749 0.00005 -0.00041 0.00012 -0.00030 2.06720 A13 2.18312 0.00007 -0.00022 0.00085 0.00063 2.18375 A14 2.10523 -0.00015 -0.00004 -0.00047 -0.00051 2.10473 A15 2.26695 0.00012 0.00045 -0.00073 -0.00028 2.26667 A16 1.98413 -0.00002 0.00009 -0.00011 -0.00002 1.98411 A17 1.93405 -0.00003 -0.00014 -0.00001 -0.00016 1.93389 A18 1.87860 -0.00014 -0.00024 -0.00023 -0.00047 1.87814 A19 1.84149 -0.00004 -0.00020 -0.00006 -0.00026 1.84123 A20 1.89106 0.00004 0.00007 0.00007 0.00013 1.89119 A21 1.92026 -0.00003 -0.00002 -0.00022 -0.00023 1.92003 A22 1.90479 -0.00003 0.00004 0.00001 0.00005 1.90485 A23 1.88511 -0.00000 -0.00004 0.00013 0.00009 1.88521 A24 1.94163 -0.00001 -0.00011 -0.00032 -0.00045 1.94118 A25 2.00121 0.00002 0.00108 0.00004 0.00114 2.00236 A26 2.08122 -0.00005 0.00002 -0.00027 -0.00025 2.08096 A27 2.08909 0.00004 -0.00001 0.00018 0.00016 2.08926 A28 2.10698 0.00001 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0.73376 0.00001 0.00037 -0.00011 0.00027 0.73403 D142 0.77356 -0.00000 0.00042 -0.00015 0.00027 0.77383 D143 -1.49096 -0.00005 0.00038 -0.00020 0.00017 -1.49078 D144 2.76887 -0.00001 0.00059 -0.00019 0.00041 2.76928 D145 2.88680 0.00001 0.00015 -0.00004 0.00011 2.88692 D146 0.62229 -0.00003 0.00011 -0.00009 0.00002 0.62231 D147 -1.40107 0.00000 0.00032 -0.00008 0.00025 -1.40082 D148 0.25308 0.00004 -0.00117 -0.00013 -0.00131 0.25178 D149 -2.96970 0.00001 -0.00109 -0.00036 -0.00145 -2.97116 D150 2.52969 0.00001 -0.00109 -0.00018 -0.00127 2.52842 D151 -0.69310 -0.00001 -0.00101 -0.00041 -0.00141 -0.69451 D152 -1.70293 -0.00001 -0.00111 -0.00009 -0.00119 -1.70412 D153 1.35747 -0.00003 -0.00103 -0.00031 -0.00134 1.35613 D154 3.13955 0.00001 0.00052 0.00011 0.00063 3.14018 D155 -0.01097 0.00001 0.00025 0.00018 0.00043 -0.01054 D156 -0.00396 0.00000 0.00050 0.00015 0.00065 -0.00331 D157 3.12871 0.00001 0.00023 0.00021 0.00045 3.12916 D158 -0.01877 0.00000 -0.00023 -0.00005 -0.00027 -0.01904 D159 3.13203 -0.00001 0.00005 -0.00012 -0.00007 3.13197 D160 3.12997 0.00000 -0.00016 -0.00003 -0.00019 3.12978 D161 -0.00242 -0.00001 0.00012 -0.00010 0.00002 -0.00240 Item Value Threshold Converged? Maximum Force 0.000613 0.002500 YES RMS Force 0.000075 0.001667 YES Maximum Displacement 0.031589 0.010000 NO RMS Displacement 0.006286 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.504508 -0.515129 0.288128 2 15 0 2.273255 -2.174369 -1.325513 3 8 0 1.240336 -0.908535 -1.118370 4 8 0 -0.923855 -0.101696 -0.284548 5 8 0 3.492765 -1.878768 -0.316405 6 8 0 0.358746 -1.903503 1.060911 7 8 0 2.805302 -1.942061 -2.791654 8 8 0 4.334326 0.224478 -2.216094 9 8 0 -5.050048 3.136760 -1.753448 10 8 0 -3.024023 3.771005 -0.187802 11 8 0 4.004792 2.036769 0.996180 12 8 0 6.630195 1.400531 -1.362490 13 8 0 5.651450 -0.815431 2.844796 14 8 0 -3.719045 0.361927 -0.887301 15 8 0 5.460165 -0.952960 0.191623 16 8 0 1.218941 0.542521 1.046170 17 8 0 1.606556 -3.454770 -1.013831 18 8 0 6.668072 1.183546 2.820161 19 8 0 -5.121078 0.601151 1.777837 20 8 0 -8.343942 -2.637287 1.695320 21 7 0 -5.966338 -0.004660 -0.281700 22 7 0 -6.734622 -1.012628 1.678747 23 6 0 -1.767153 0.831356 0.438279 24 6 0 4.076384 -0.641060 0.070363 25 6 0 -5.034479 0.871406 -1.005770 26 6 0 -2.797824 1.389505 -0.518873 27 6 0 3.876186 0.529126 -0.899303 28 6 0 -5.008750 2.355634 -0.574339 29 6 0 -3.631909 2.514792 0.116008 30 6 0 4.569183 1.752239 -0.270747 31 6 0 6.059543 1.454090 -0.045108 32 6 0 6.276031 0.118520 0.690917 33 6 0 6.197238 0.246607 2.227509 34 6 0 -5.879289 -0.091568 1.112351 35 6 0 -7.654527 -1.876320 1.039451 36 6 0 -6.820012 -0.832004 -0.989630 37 6 0 -7.646046 -1.726169 -0.407812 38 1 0 0.495659 -2.694709 0.484819 39 1 0 3.445976 -1.177115 -2.819259 40 1 0 5.309064 0.323843 -2.221197 41 1 0 -4.385344 3.840843 -1.623503 42 1 0 -3.235741 4.392996 0.525049 43 1 0 3.046583 1.847866 0.985234 44 1 0 7.592615 1.305232 -1.288538 45 1 0 5.417212 -1.475068 2.161530 46 1 0 -6.686155 -1.080233 2.689642 47 1 0 -1.149685 1.643318 0.834294 48 1 0 -2.267271 0.302310 1.254852 49 1 0 3.657044 -0.379122 1.045347 50 1 0 -5.357158 0.839761 -2.050703 51 1 0 -2.295526 1.781054 -1.414262 52 1 0 2.814427 0.750623 -0.989558 53 1 0 -5.844763 2.601708 0.091663 54 1 0 -3.731908 2.368966 1.192049 55 1 0 4.489662 2.602868 -0.962111 56 1 0 6.508746 2.252764 0.553554 57 1 0 7.300400 -0.216557 0.483763 58 1 0 -6.781562 -0.703295 -2.065785 59 1 0 -8.306706 -2.350889 -0.993657 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1900719 0.0364782 0.0349477 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5029.7028502851 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.22313376 A.U. after 10 cycles Convg = 0.3454D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000726416 RMS 0.000070007 Step number 57 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.32D+00 RLast= 3.15D-02 DXMaxT set to 7.02D-01 Eigenvalues --- 0.00198 0.00292 0.00332 0.00456 0.00595 Eigenvalues --- 0.00650 0.00704 0.00776 0.01030 0.01212 Eigenvalues --- 0.01225 0.01264 0.01390 0.01488 0.01502 Eigenvalues --- 0.01858 0.02049 0.02409 0.02466 0.02606 Eigenvalues --- 0.02645 0.02679 0.02749 0.02769 0.02820 Eigenvalues --- 0.02919 0.03328 0.03430 0.03600 0.03605 Eigenvalues --- 0.03678 0.03900 0.04424 0.04561 0.04733 Eigenvalues --- 0.04867 0.04933 0.05144 0.05337 0.05399 Eigenvalues --- 0.05525 0.05598 0.05715 0.05759 0.05817 Eigenvalues --- 0.05893 0.06121 0.06320 0.06386 0.06665 Eigenvalues --- 0.06765 0.07015 0.07102 0.07282 0.07708 Eigenvalues --- 0.07720 0.07891 0.08403 0.08635 0.10079 Eigenvalues --- 0.10702 0.11593 0.11635 0.12477 0.12666 Eigenvalues --- 0.13929 0.14626 0.14966 0.15369 0.15542 Eigenvalues --- 0.15752 0.15901 0.15949 0.16003 0.16019 Eigenvalues --- 0.16087 0.16237 0.16309 0.16510 0.16628 Eigenvalues --- 0.16752 0.16853 0.17148 0.17504 0.17721 Eigenvalues --- 0.18299 0.18864 0.19403 0.19873 0.20644 Eigenvalues --- 0.21134 0.21449 0.22009 0.22285 0.22437 Eigenvalues --- 0.23369 0.23415 0.24198 0.24596 0.24845 Eigenvalues --- 0.25028 0.25098 0.25419 0.25985 0.26139 Eigenvalues --- 0.26360 0.26577 0.27313 0.27559 0.27978 Eigenvalues --- 0.28088 0.29175 0.29735 0.30991 0.33642 Eigenvalues --- 0.33885 0.33957 0.34245 0.34287 0.34372 Eigenvalues --- 0.34431 0.34446 0.34476 0.34735 0.35286 Eigenvalues --- 0.36475 0.37366 0.37580 0.38036 0.39020 Eigenvalues --- 0.39390 0.41053 0.41349 0.41694 0.42238 Eigenvalues --- 0.42730 0.44964 0.47987 0.48496 0.48947 Eigenvalues --- 0.50749 0.50977 0.51218 0.51432 0.51669 Eigenvalues --- 0.51892 0.52807 0.53793 0.54469 0.55423 Eigenvalues --- 0.56909 0.57958 0.61034 0.61988 0.63445 Eigenvalues --- 0.66708 0.69754 0.74174 0.78397 0.80002 Eigenvalues --- 0.84634 0.91107 0.93871 0.94305 0.94853 Eigenvalues --- 0.96394 0.97585 1.00291 1.02027 1.09430 Eigenvalues --- 1.234471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.218 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.34584 -0.07297 -0.41518 0.15616 -0.08197 DIIS coeff's: 0.03448 0.08410 -0.06799 0.02298 -0.01634 DIIS coeff's: -0.01704 0.03261 -0.00467 Cosine: 0.869 > 0.500 Length: 1.068 GDIIS step was calculated using 13 of the last 57 vectors. Iteration 1 RMS(Cart)= 0.00479069 RMS(Int)= 0.00000448 Iteration 2 RMS(Cart)= 0.00002932 RMS(Int)= 0.00000265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000265 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09041 -0.00073 -0.00009 -0.00068 -0.00077 3.08964 R2 3.01120 0.00010 0.00006 0.00017 0.00023 3.01142 R3 3.01529 0.00018 0.00007 0.00021 0.00028 3.01558 R4 2.80525 0.00005 -0.00003 -0.00003 -0.00005 2.80520 R5 3.11212 -0.00007 0.00052 0.00023 0.00074 3.11287 R6 3.04292 0.00026 -0.00050 0.00002 -0.00048 3.04244 R7 2.97991 0.00018 0.00019 0.00031 0.00050 2.98040 R8 2.79082 -0.00005 -0.00007 -0.00011 -0.00017 2.79065 R9 2.74122 0.00017 -0.00013 0.00019 0.00006 2.74128 R10 2.68722 0.00009 0.00012 0.00018 0.00030 2.68751 R11 1.86752 0.00005 -0.00013 -0.00010 -0.00023 1.86729 R12 1.88629 0.00021 0.00002 0.00012 0.00014 1.88643 R13 2.69685 -0.00012 -0.00001 -0.00031 -0.00032 2.69652 R14 1.85156 0.00006 0.00008 0.00009 0.00016 1.85172 R15 2.67392 -0.00008 -0.00004 -0.00013 -0.00017 2.67375 R16 1.84619 -0.00002 0.00001 -0.00002 -0.00001 1.84618 R17 2.69900 -0.00007 -0.00020 -0.00009 -0.00029 2.69871 R18 1.83201 0.00000 0.00002 0.00001 0.00003 1.83204 R19 2.67555 -0.00003 -0.00003 -0.00016 -0.00019 2.67536 R20 1.84572 0.00003 -0.00024 0.00013 -0.00011 1.84561 R21 2.71490 0.00003 -0.00003 0.00003 0.00000 2.71491 R22 1.83294 -0.00001 -0.00000 -0.00001 -0.00001 1.83293 R23 2.54016 0.00057 -0.00021 0.00038 0.00017 2.54033 R24 1.84850 -0.00010 0.00007 -0.00006 0.00002 1.84851 R25 2.67513 0.00005 0.00018 0.00027 0.00045 2.67558 R26 2.69927 0.00006 -0.00007 0.00006 -0.00001 2.69926 R27 2.69035 0.00008 -0.00004 0.00013 0.00010 2.69044 R28 2.71424 -0.00003 -0.00003 -0.00010 -0.00013 2.71411 R29 2.27614 -0.00005 0.00004 -0.00003 0.00000 2.27614 R30 2.31259 -0.00002 -0.00012 -0.00003 -0.00016 2.31243 R31 2.30247 -0.00005 -0.00002 -0.00003 -0.00005 2.30242 R32 2.77740 -0.00010 -0.00019 -0.00038 -0.00057 2.77683 R33 2.64461 0.00003 0.00017 0.00009 0.00026 2.64487 R34 2.61468 -0.00004 0.00002 -0.00004 -0.00002 2.61465 R35 2.60532 -0.00005 0.00010 -0.00001 0.00009 2.60541 R36 2.67307 0.00004 0.00001 0.00004 0.00006 2.67313 R37 1.91677 -0.00002 0.00005 -0.00002 0.00003 1.91680 R38 2.85964 -0.00004 -0.00009 -0.00006 -0.00014 2.85950 R39 2.06783 -0.00002 0.00002 -0.00005 -0.00004 2.06779 R40 2.06733 0.00000 0.00002 0.00004 0.00006 2.06738 R41 2.89669 0.00001 0.00001 0.00026 0.00027 2.89696 R42 2.06582 -0.00007 0.00003 -0.00007 -0.00004 2.06578 R43 2.92128 -0.00000 0.00019 0.00000 0.00019 2.92147 R44 2.06751 0.00002 0.00003 0.00005 0.00008 2.06759 R45 2.90615 -0.00003 -0.00016 -0.00004 -0.00021 2.90594 R46 2.07641 -0.00001 0.00004 0.00000 0.00004 2.07645 R47 2.91001 0.00008 -0.00022 0.00047 0.00025 2.91026 R48 2.05671 0.00003 0.00032 -0.00011 0.00021 2.05692 R49 2.92609 0.00000 -0.00003 0.00000 -0.00003 2.92606 R50 2.07270 0.00003 -0.00000 0.00001 0.00001 2.07271 R51 2.06069 -0.00001 0.00005 0.00005 0.00010 2.06080 R52 2.90365 0.00003 0.00011 -0.00003 0.00008 2.90373 R53 2.07687 0.00000 0.00005 0.00000 0.00006 2.07693 R54 2.91064 0.00000 -0.00030 -0.00002 -0.00031 2.91032 R55 2.06842 -0.00001 0.00003 -0.00005 -0.00002 2.06839 R56 2.91761 -0.00014 0.00009 -0.00024 -0.00014 2.91747 R57 2.07399 0.00001 0.00006 0.00001 0.00007 2.07405 R58 2.74966 -0.00001 0.00012 0.00002 0.00014 2.74979 R59 2.54964 -0.00000 -0.00001 -0.00001 -0.00002 2.54962 R60 2.04942 -0.00003 0.00005 -0.00003 0.00002 2.04944 R61 2.04402 -0.00003 0.00004 -0.00003 0.00001 2.04403 A1 1.72809 -0.00009 -0.00031 -0.00008 -0.00039 1.72770 A2 1.82174 0.00005 0.00034 0.00026 0.00061 1.82235 A3 1.97581 0.00007 0.00010 0.00028 0.00039 1.97620 A4 1.89434 0.00013 -0.00016 0.00048 0.00032 1.89466 A5 2.01537 -0.00001 0.00011 0.00012 0.00023 2.01560 A6 2.00048 -0.00013 -0.00009 -0.00091 -0.00101 1.99948 A7 1.82873 0.00024 0.00038 0.00025 0.00063 1.82936 A8 1.78783 -0.00008 -0.00060 -0.00012 -0.00072 1.78711 A9 1.93554 -0.00007 0.00062 -0.00024 0.00039 1.93592 A10 1.87558 -0.00010 -0.00047 -0.00046 -0.00092 1.87466 A11 1.94850 0.00001 0.00032 0.00044 0.00077 1.94927 A12 2.06720 0.00002 -0.00026 0.00010 -0.00016 2.06703 A13 2.18375 0.00017 0.00068 0.00064 0.00133 2.18508 A14 2.10473 -0.00009 -0.00033 -0.00037 -0.00070 2.10402 A15 2.26667 -0.00001 -0.00009 -0.00022 -0.00032 2.26635 A16 1.98411 -0.00002 0.00013 -0.00024 -0.00012 1.98399 A17 1.93389 0.00009 -0.00016 0.00049 0.00033 1.93422 A18 1.87814 -0.00003 -0.00042 -0.00007 -0.00048 1.87765 A19 1.84123 0.00003 0.00002 -0.00018 -0.00015 1.84108 A20 1.89119 0.00002 0.00016 0.00005 0.00021 1.89140 A21 1.92003 0.00013 0.00020 0.00028 0.00047 1.92050 A22 1.90485 -0.00002 0.00012 -0.00020 -0.00009 1.90476 A23 1.88521 -0.00003 -0.00007 -0.00009 -0.00017 1.88504 A24 1.94118 -0.00002 -0.00026 -0.00039 -0.00067 1.94051 A25 2.00236 0.00000 0.00089 0.00029 0.00120 2.00356 A26 2.08096 -0.00000 -0.00008 -0.00008 -0.00016 2.08080 A27 2.08926 0.00000 0.00005 -0.00000 0.00005 2.08931 A28 2.10704 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D141 0.73403 0.00001 0.00032 0.00075 0.00107 0.73509 D142 0.77383 0.00003 0.00033 0.00060 0.00093 0.77476 D143 -1.49078 -0.00001 0.00025 0.00047 0.00071 -1.49007 D144 2.76928 0.00001 0.00050 0.00050 0.00100 2.77028 D145 2.88692 0.00002 0.00021 0.00064 0.00085 2.88777 D146 0.62231 -0.00002 0.00014 0.00050 0.00063 0.62294 D147 -1.40082 0.00001 0.00039 0.00053 0.00092 -1.39990 D148 0.25178 0.00002 -0.00069 -0.00027 -0.00097 0.25081 D149 -2.97116 0.00000 -0.00095 -0.00022 -0.00117 -2.97232 D150 2.52842 0.00002 -0.00073 -0.00019 -0.00091 2.52751 D151 -0.69451 0.00000 -0.00098 -0.00013 -0.00111 -0.69562 D152 -1.70412 -0.00000 -0.00076 -0.00027 -0.00103 -1.70516 D153 1.35613 -0.00002 -0.00101 -0.00022 -0.00123 1.35490 D154 3.14018 -0.00000 0.00040 0.00012 0.00052 3.14069 D155 -0.01054 0.00001 0.00034 0.00035 0.00069 -0.00985 D156 -0.00331 -0.00001 0.00034 0.00001 0.00034 -0.00297 D157 3.12916 0.00001 0.00028 0.00024 0.00052 3.12967 D158 -0.01904 0.00001 -0.00016 0.00008 -0.00008 -0.01912 D159 3.13197 -0.00001 -0.00010 -0.00015 -0.00025 3.13171 D160 3.12978 0.00001 -0.00004 0.00005 0.00001 3.12979 D161 -0.00240 -0.00001 0.00002 -0.00019 -0.00017 -0.00257 Item Value Threshold Converged? Maximum Force 0.000726 0.002500 YES RMS Force 0.000070 0.001667 YES Maximum Displacement 0.023323 0.010000 NO RMS Displacement 0.004786 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.506211 -0.512762 0.290807 2 15 0 2.274384 -2.177005 -1.320101 3 8 0 1.242878 -0.909357 -1.113882 4 8 0 -0.921987 -0.101788 -0.284378 5 8 0 3.497076 -1.880445 -0.315540 6 8 0 0.360914 -1.898756 1.068242 7 8 0 2.803432 -1.947573 -2.788063 8 8 0 4.337863 0.217240 -2.217413 9 8 0 -5.047238 3.130436 -1.761703 10 8 0 -3.022743 3.767145 -0.194276 11 8 0 4.012328 2.039862 0.989603 12 8 0 6.635511 1.390385 -1.367567 13 8 0 5.651267 -0.804199 2.849655 14 8 0 -3.721797 0.356022 -0.881908 15 8 0 5.462167 -0.954081 0.196631 16 8 0 1.219330 0.547069 1.046981 17 8 0 1.607306 -3.456275 -1.005044 18 8 0 6.673265 1.191948 2.816085 19 8 0 -5.132461 0.608440 1.777650 20 8 0 -8.355879 -2.629471 1.696128 21 7 0 -5.971171 -0.004477 -0.282590 22 7 0 -6.746436 -1.004901 1.679061 23 6 0 -1.767201 0.830373 0.437420 24 6 0 4.078804 -0.641695 0.071316 25 6 0 -5.036064 0.867701 -1.006549 26 6 0 -2.799504 1.384926 -0.519942 27 6 0 3.880534 0.526339 -0.901563 28 6 0 -5.008806 2.353392 -0.579907 29 6 0 -3.632622 2.512598 0.111702 30 6 0 4.575443 1.750408 -0.276667 31 6 0 6.065424 1.450762 -0.050234 32 6 0 6.279375 0.118245 0.691697 33 6 0 6.200119 0.253568 2.227568 34 6 0 -5.888706 -0.086296 1.112184 35 6 0 -7.664381 -1.870790 1.039854 36 6 0 -6.822880 -0.834016 -0.990298 37 6 0 -7.651169 -1.725741 -0.407967 38 1 0 0.495103 -2.691696 0.494103 39 1 0 3.445705 -1.183984 -2.818503 40 1 0 5.312766 0.315824 -2.222717 41 1 0 -4.380806 3.833213 -1.633594 42 1 0 -3.235757 4.391707 0.515956 43 1 0 3.053421 1.854798 0.979598 44 1 0 7.597613 1.292125 -1.293444 45 1 0 5.416640 -1.466792 2.169376 46 1 0 -6.700905 -1.069264 2.690318 47 1 0 -1.151226 1.643927 0.832438 48 1 0 -2.266249 0.301378 1.254720 49 1 0 3.657112 -0.377715 1.044712 50 1 0 -5.355481 0.833644 -2.052454 51 1 0 -2.299044 1.773019 -1.417890 52 1 0 2.818906 0.748780 -0.992370 53 1 0 -5.845150 2.603019 0.084358 54 1 0 -3.733952 2.368903 1.187960 55 1 0 4.497252 2.599056 -0.970658 56 1 0 6.516216 2.251375 0.544609 57 1 0 7.303386 -0.219380 0.486736 58 1 0 -6.780909 -0.709114 -2.066778 59 1 0 -8.310365 -2.352152 -0.993666 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1902504 0.0364224 0.0349027 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5028.5163100373 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.22313686 A.U. after 10 cycles Convg = 0.2991D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000677226 RMS 0.000066503 Step number 58 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 3.43D-02 DXMaxT set to 7.02D-01 Eigenvalues --- 0.00182 0.00253 0.00361 0.00464 0.00615 Eigenvalues --- 0.00638 0.00713 0.00778 0.01038 0.01201 Eigenvalues --- 0.01220 0.01263 0.01372 0.01473 0.01529 Eigenvalues --- 0.01855 0.02040 0.02390 0.02445 0.02606 Eigenvalues --- 0.02644 0.02678 0.02723 0.02765 0.02803 Eigenvalues --- 0.02881 0.03332 0.03414 0.03612 0.03624 Eigenvalues --- 0.03679 0.03870 0.04420 0.04568 0.04724 Eigenvalues --- 0.04872 0.04941 0.05153 0.05333 0.05402 Eigenvalues --- 0.05527 0.05615 0.05729 0.05761 0.05815 Eigenvalues --- 0.05888 0.06128 0.06334 0.06392 0.06680 Eigenvalues --- 0.06786 0.06981 0.07098 0.07276 0.07690 Eigenvalues --- 0.07766 0.07889 0.08351 0.08639 0.10206 Eigenvalues --- 0.10688 0.11620 0.11693 0.12505 0.12649 Eigenvalues --- 0.13840 0.14797 0.15218 0.15358 0.15555 Eigenvalues --- 0.15752 0.15900 0.15962 0.16004 0.16028 Eigenvalues --- 0.16066 0.16244 0.16342 0.16519 0.16666 Eigenvalues --- 0.16750 0.16924 0.17401 0.17488 0.17681 Eigenvalues --- 0.18267 0.18837 0.19360 0.19857 0.20645 Eigenvalues --- 0.21159 0.21457 0.21806 0.22247 0.22436 Eigenvalues --- 0.23292 0.23399 0.24172 0.24593 0.24860 Eigenvalues --- 0.25046 0.25212 0.25287 0.25936 0.26048 Eigenvalues --- 0.26454 0.26633 0.27191 0.27524 0.27984 Eigenvalues --- 0.28130 0.29011 0.29737 0.31084 0.33646 Eigenvalues --- 0.33893 0.33957 0.34234 0.34282 0.34360 Eigenvalues --- 0.34431 0.34443 0.34481 0.34729 0.35233 Eigenvalues --- 0.36369 0.37380 0.37667 0.37985 0.38927 Eigenvalues --- 0.39243 0.41076 0.41380 0.41654 0.42108 Eigenvalues --- 0.42751 0.45066 0.48059 0.48498 0.49011 Eigenvalues --- 0.50762 0.50928 0.51197 0.51430 0.51704 Eigenvalues --- 0.51865 0.53065 0.53677 0.54532 0.55632 Eigenvalues --- 0.56239 0.57585 0.61034 0.61977 0.63122 Eigenvalues --- 0.65454 0.69218 0.73922 0.78005 0.79998 Eigenvalues --- 0.85214 0.89942 0.92997 0.94277 0.94796 Eigenvalues --- 0.96309 0.97014 1.00299 1.02141 1.09969 Eigenvalues --- 1.240671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.270 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.39372 -0.03592 -0.34314 -0.17241 0.07256 DIIS coeff's: 0.08712 0.02820 0.01466 -0.07577 0.02255 DIIS coeff's: 0.00244 0.01650 -0.01111 0.00652 -0.01027 DIIS coeff's: 0.00434 Cosine: 0.928 > 0.500 Length: 1.483 GDIIS step was calculated using 16 of the last 58 vectors. Iteration 1 RMS(Cart)= 0.00487784 RMS(Int)= 0.00000617 Iteration 2 RMS(Cart)= 0.00001904 RMS(Int)= 0.00000220 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000220 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08964 -0.00068 -0.00080 -0.00065 -0.00145 3.08819 R2 3.01142 0.00011 0.00013 0.00007 0.00019 3.01162 R3 3.01558 0.00017 0.00022 0.00018 0.00040 3.01597 R4 2.80520 0.00004 0.00009 -0.00000 0.00008 2.80528 R5 3.11287 -0.00032 0.00045 -0.00009 0.00035 3.11322 R6 3.04244 0.00033 -0.00022 0.00013 -0.00010 3.04234 R7 2.98040 0.00002 0.00029 0.00012 0.00041 2.98081 R8 2.79065 -0.00000 -0.00012 -0.00004 -0.00017 2.79048 R9 2.74128 0.00016 0.00012 0.00020 0.00032 2.74160 R10 2.68751 0.00000 0.00003 0.00013 0.00016 2.68767 R11 1.86729 0.00006 -0.00011 -0.00005 -0.00016 1.86713 R12 1.88643 0.00006 0.00015 -0.00002 0.00014 1.88656 R13 2.69652 -0.00002 -0.00019 -0.00006 -0.00025 2.69627 R14 1.85172 0.00001 0.00013 -0.00008 0.00006 1.85178 R15 2.67375 0.00002 -0.00005 -0.00002 -0.00007 2.67369 R16 1.84618 -0.00001 -0.00002 -0.00002 -0.00005 1.84613 R17 2.69871 -0.00003 -0.00020 -0.00009 -0.00029 2.69843 R18 1.83204 -0.00001 0.00001 -0.00000 0.00000 1.83205 R19 2.67536 0.00000 -0.00012 -0.00016 -0.00027 2.67509 R20 1.84561 0.00004 0.00003 0.00016 0.00019 1.84580 R21 2.71491 0.00004 0.00004 0.00008 0.00012 2.71502 R22 1.83293 0.00000 -0.00002 0.00001 -0.00001 1.83292 R23 2.54033 0.00050 0.00032 0.00037 0.00069 2.54102 R24 1.84851 -0.00011 0.00004 -0.00010 -0.00006 1.84845 R25 2.67558 0.00003 0.00027 0.00009 0.00036 2.67594 R26 2.69926 0.00004 0.00008 -0.00003 0.00004 2.69930 R27 2.69044 0.00006 0.00001 0.00011 0.00012 2.69056 R28 2.71411 -0.00005 0.00006 -0.00012 -0.00006 2.71405 R29 2.27614 -0.00005 -0.00003 -0.00004 -0.00007 2.27607 R30 2.31243 0.00003 -0.00008 -0.00001 -0.00008 2.31235 R31 2.30242 -0.00002 -0.00004 -0.00000 -0.00004 2.30238 R32 2.77683 -0.00005 -0.00031 -0.00019 -0.00050 2.77633 R33 2.64487 -0.00001 0.00014 0.00003 0.00017 2.64504 R34 2.61465 -0.00003 0.00001 -0.00004 -0.00003 2.61463 R35 2.60541 -0.00006 0.00007 -0.00006 0.00001 2.60542 R36 2.67313 0.00001 0.00006 0.00001 0.00007 2.67319 R37 1.91680 -0.00004 0.00003 -0.00004 -0.00001 1.91679 R38 2.85950 -0.00003 -0.00005 -0.00014 -0.00019 2.85931 R39 2.06779 -0.00001 -0.00004 -0.00002 -0.00006 2.06773 R40 2.06738 0.00000 0.00004 -0.00000 0.00003 2.06742 R41 2.89696 -0.00004 0.00004 -0.00000 0.00003 2.89699 R42 2.06578 -0.00003 -0.00013 0.00001 -0.00011 2.06567 R43 2.92147 0.00002 0.00006 0.00012 0.00017 2.92164 R44 2.06759 0.00000 0.00004 0.00002 0.00006 2.06765 R45 2.90594 -0.00001 -0.00012 -0.00001 -0.00013 2.90581 R46 2.07645 -0.00001 -0.00001 0.00002 0.00001 2.07646 R47 2.91026 -0.00004 0.00005 -0.00004 0.00001 2.91027 R48 2.05692 0.00001 -0.00007 -0.00003 -0.00009 2.05683 R49 2.92606 -0.00000 -0.00001 -0.00008 -0.00009 2.92596 R50 2.07271 0.00002 0.00002 0.00002 0.00003 2.07274 R51 2.06080 -0.00002 0.00003 0.00002 0.00004 2.06084 R52 2.90373 -0.00002 0.00027 -0.00012 0.00015 2.90388 R53 2.07693 -0.00001 0.00004 -0.00001 0.00003 2.07696 R54 2.91032 0.00003 -0.00007 0.00011 0.00004 2.91036 R55 2.06839 -0.00001 -0.00002 -0.00002 -0.00003 2.06836 R56 2.91747 -0.00012 -0.00013 -0.00022 -0.00035 2.91712 R57 2.07405 -0.00000 0.00003 -0.00001 0.00003 2.07408 R58 2.74979 -0.00005 0.00012 -0.00006 0.00005 2.74985 R59 2.54962 -0.00000 -0.00002 0.00000 -0.00001 2.54961 R60 2.04944 -0.00003 0.00002 -0.00004 -0.00002 2.04941 R61 2.04403 -0.00003 0.00002 -0.00004 -0.00002 2.04401 A1 1.72770 -0.00002 -0.00016 0.00003 -0.00013 1.72758 A2 1.82235 -0.00007 0.00021 0.00004 0.00024 1.82259 A3 1.97620 0.00002 0.00054 -0.00003 0.00051 1.97670 A4 1.89466 0.00011 0.00055 0.00023 0.00079 1.89545 A5 2.01560 -0.00001 -0.00003 0.00006 0.00003 2.01563 A6 1.99948 -0.00003 -0.00095 -0.00029 -0.00124 1.99824 A7 1.82936 0.00002 0.00067 0.00015 0.00081 1.83017 A8 1.78711 -0.00002 -0.00050 -0.00003 -0.00052 1.78658 A9 1.93592 -0.00005 0.00005 -0.00032 -0.00028 1.93564 A10 1.87466 0.00000 -0.00066 -0.00033 -0.00099 1.87367 A11 1.94927 0.00003 0.00018 0.00040 0.00059 1.94986 A12 2.06703 0.00001 0.00027 0.00010 0.00037 2.06741 A13 2.18508 0.00000 0.00115 0.00080 0.00195 2.18703 A14 2.10402 -0.00001 -0.00032 0.00001 -0.00031 2.10371 A15 2.26635 -0.00020 -0.00036 -0.00054 -0.00090 2.26545 A16 1.98399 -0.00003 -0.00010 -0.00006 -0.00016 1.98383 A17 1.93422 -0.00005 0.00006 -0.00049 -0.00043 1.93380 A18 1.87765 0.00007 -0.00017 0.00011 -0.00007 1.87759 A19 1.84108 0.00009 0.00013 0.00014 0.00028 1.84136 A20 1.89140 -0.00001 0.00014 -0.00006 0.00008 1.89148 A21 1.92050 0.00004 0.00029 -0.00002 0.00027 1.92077 A22 1.90476 0.00001 0.00001 0.00004 0.00005 1.90481 A23 1.88504 -0.00000 -0.00006 -0.00010 -0.00016 1.88488 A24 1.94051 -0.00000 -0.00036 -0.00016 -0.00052 1.93999 A25 2.00356 -0.00005 -0.00030 0.00006 -0.00026 2.00330 A26 2.08080 0.00001 -0.00013 -0.00006 -0.00020 2.08060 A27 2.08931 0.00000 0.00006 0.00006 0.00012 2.08943 A28 2.10708 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0.00000 0.00015 -0.00000 0.00014 0.73524 D142 0.77476 0.00000 0.00002 0.00006 0.00009 0.77484 D143 -1.49007 0.00000 -0.00002 0.00008 0.00006 -1.49001 D144 2.77028 0.00001 -0.00002 0.00010 0.00008 2.77036 D145 2.88777 -0.00001 0.00020 -0.00003 0.00017 2.88794 D146 0.62294 -0.00001 0.00016 -0.00001 0.00015 0.62309 D147 -1.39990 -0.00000 0.00016 0.00001 0.00017 -1.39973 D148 0.25081 0.00001 0.00022 0.00014 0.00036 0.25116 D149 -2.97232 0.00000 -0.00001 0.00027 0.00026 -2.97206 D150 2.52751 0.00002 0.00010 0.00010 0.00019 2.52770 D151 -0.69562 0.00001 -0.00013 0.00023 0.00010 -0.69552 D152 -1.70516 0.00000 0.00016 0.00000 0.00016 -1.70499 D153 1.35490 -0.00000 -0.00007 0.00013 0.00007 1.35497 D154 3.14069 -0.00001 0.00005 -0.00009 -0.00003 3.14066 D155 -0.00985 0.00000 0.00025 0.00008 0.00033 -0.00952 D156 -0.00297 -0.00000 0.00000 0.00004 0.00005 -0.00292 D157 3.12967 0.00000 0.00020 0.00021 0.00041 3.13008 D158 -0.01912 0.00001 0.00001 0.00011 0.00012 -0.01899 D159 3.13171 -0.00000 -0.00019 -0.00006 -0.00025 3.13146 D160 3.12979 0.00000 0.00006 0.00009 0.00014 3.12993 D161 -0.00257 -0.00000 -0.00014 -0.00009 -0.00023 -0.00280 Item Value Threshold Converged? Maximum Force 0.000677 0.002500 YES RMS Force 0.000067 0.001667 YES Maximum Displacement 0.022602 0.010000 NO RMS Displacement 0.004887 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.509791 -0.505587 0.288104 2 15 0 2.274275 -2.173716 -1.324560 3 8 0 1.244993 -0.904430 -1.115822 4 8 0 -0.919338 -0.096968 -0.286729 5 8 0 3.499174 -1.881313 -0.321551 6 8 0 0.367363 -1.889825 1.069619 7 8 0 2.802747 -1.942111 -2.792618 8 8 0 4.341514 0.220718 -2.216634 9 8 0 -5.049694 3.125616 -1.764092 10 8 0 -3.026620 3.766625 -0.196440 11 8 0 4.011070 2.034277 0.995086 12 8 0 6.637380 1.393404 -1.361248 13 8 0 5.649829 -0.814061 2.848724 14 8 0 -3.722476 0.353155 -0.877498 15 8 0 5.463475 -0.955853 0.194734 16 8 0 1.222497 0.556224 1.041971 17 8 0 1.604724 -3.452038 -1.011317 18 8 0 6.670730 1.182922 2.821836 19 8 0 -5.138593 0.611462 1.778994 20 8 0 -8.356789 -2.631671 1.698593 21 7 0 -5.972377 -0.007446 -0.281516 22 7 0 -6.749903 -1.004544 1.680992 23 6 0 -1.765845 0.833651 0.435884 24 6 0 4.080058 -0.643384 0.069491 25 6 0 -5.036951 0.864033 -1.005366 26 6 0 -2.801073 1.384541 -0.520274 27 6 0 3.882516 0.526917 -0.900833 28 6 0 -5.011030 2.350515 -0.581073 29 6 0 -3.635163 2.511851 0.110561 30 6 0 4.575986 1.749408 -0.271259 31 6 0 6.065970 1.449805 -0.044245 32 6 0 6.279744 0.115195 0.694008 33 6 0 6.198797 0.246076 2.229990 34 6 0 -5.892315 -0.086072 1.113672 35 6 0 -7.665230 -1.873388 1.041961 36 6 0 -6.821513 -0.839820 -0.988956 37 6 0 -7.649478 -1.731546 -0.406181 38 1 0 0.493727 -2.684105 0.495706 39 1 0 3.447145 -1.180151 -2.821323 40 1 0 5.316414 0.319683 -2.220485 41 1 0 -4.384691 3.829841 -1.636702 42 1 0 -3.240729 4.391794 0.512930 43 1 0 3.052682 1.846058 0.984263 44 1 0 7.599560 1.296427 -1.286518 45 1 0 5.417489 -1.475289 2.166384 46 1 0 -6.706044 -1.066698 2.692457 47 1 0 -1.151223 1.648918 0.829381 48 1 0 -2.262435 0.303946 1.254245 49 1 0 3.657880 -0.382035 1.043318 50 1 0 -5.354477 0.828351 -2.051825 51 1 0 -2.303515 1.771732 -1.420226 52 1 0 2.821038 0.749558 -0.992321 53 1 0 -5.847606 2.600597 0.082757 54 1 0 -3.736492 2.368564 1.186897 55 1 0 4.498146 2.600204 -0.962677 56 1 0 6.515857 2.248936 0.553238 57 1 0 7.304143 -0.221362 0.489154 58 1 0 -6.777790 -0.717180 -2.065616 59 1 0 -8.306813 -2.360090 -0.991668 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1903066 0.0364057 0.0348971 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5028.5268689131 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -2731.22314088 A.U. after 10 cycles Convg = 0.2755D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000493899 RMS 0.000055156 Step number 59 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.35D+00 RLast= 2.75D-02 DXMaxT set to 7.02D-01 Eigenvalues --- 0.00172 0.00290 0.00354 0.00475 0.00568 Eigenvalues --- 0.00636 0.00699 0.00780 0.01028 0.01176 Eigenvalues --- 0.01233 0.01246 0.01344 0.01473 0.01553 Eigenvalues --- 0.01858 0.02022 0.02310 0.02439 0.02589 Eigenvalues --- 0.02609 0.02652 0.02680 0.02761 0.02793 Eigenvalues --- 0.02849 0.03339 0.03405 0.03617 0.03632 Eigenvalues --- 0.03663 0.03900 0.04416 0.04608 0.04713 Eigenvalues --- 0.04876 0.04954 0.05155 0.05352 0.05402 Eigenvalues --- 0.05566 0.05610 0.05737 0.05767 0.05815 Eigenvalues --- 0.05887 0.06130 0.06306 0.06394 0.06678 Eigenvalues --- 0.06798 0.06980 0.07099 0.07282 0.07692 Eigenvalues --- 0.07768 0.07910 0.08316 0.08646 0.09913 Eigenvalues --- 0.10668 0.11595 0.11632 0.12330 0.12664 Eigenvalues --- 0.13878 0.14778 0.15202 0.15362 0.15512 Eigenvalues --- 0.15726 0.15807 0.15944 0.16004 0.16011 Eigenvalues --- 0.16072 0.16254 0.16341 0.16529 0.16715 Eigenvalues --- 0.16755 0.16988 0.17071 0.17525 0.17811 Eigenvalues --- 0.18373 0.18840 0.19501 0.19847 0.20453 Eigenvalues --- 0.21252 0.21433 0.21588 0.22224 0.22430 Eigenvalues --- 0.23076 0.23495 0.23956 0.24594 0.24708 Eigenvalues --- 0.24894 0.25088 0.25364 0.25876 0.25970 Eigenvalues --- 0.26477 0.26617 0.26837 0.27651 0.27985 Eigenvalues --- 0.28147 0.29251 0.29773 0.30974 0.33648 Eigenvalues --- 0.33896 0.33954 0.34182 0.34277 0.34352 Eigenvalues --- 0.34428 0.34435 0.34470 0.34739 0.35372 Eigenvalues --- 0.36268 0.37158 0.37538 0.37982 0.38946 Eigenvalues --- 0.39189 0.41114 0.41348 0.41715 0.42239 Eigenvalues --- 0.42745 0.45323 0.48130 0.48499 0.49054 Eigenvalues --- 0.50476 0.50944 0.51186 0.51425 0.51740 Eigenvalues --- 0.51865 0.52727 0.53561 0.54879 0.55394 Eigenvalues --- 0.56915 0.57413 0.61030 0.62073 0.63004 Eigenvalues --- 0.65539 0.69215 0.73722 0.76956 0.79863 Eigenvalues --- 0.85702 0.87085 0.91882 0.94230 0.94788 Eigenvalues --- 0.96145 0.97005 1.00211 1.01549 1.08647 Eigenvalues --- 1.246621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.445 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.66515 -0.32932 -0.58636 -0.09391 0.35509 DIIS coeff's: 0.07019 0.01730 -0.13192 -0.00460 0.03614 DIIS coeff's: 0.01529 0.00153 -0.01694 0.00562 -0.00325 Cosine: 0.958 > 0.500 Length: 1.367 GDIIS step was calculated using 15 of the last 59 vectors. Iteration 1 RMS(Cart)= 0.00309174 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00001432 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08819 -0.00049 -0.00091 -0.00031 -0.00122 3.08697 R2 3.01162 0.00002 0.00018 -0.00000 0.00017 3.01179 R3 3.01597 0.00012 0.00021 0.00010 0.00031 3.01628 R4 2.80528 -0.00002 0.00002 -0.00003 -0.00001 2.80527 R5 3.11322 -0.00034 -0.00032 -0.00008 -0.00040 3.11282 R6 3.04234 0.00035 0.00038 0.00018 0.00056 3.04290 R7 2.98081 -0.00003 0.00027 -0.00003 0.00024 2.98105 R8 2.79048 -0.00002 -0.00003 -0.00001 -0.00004 2.79044 R9 2.74160 0.00011 0.00039 0.00006 0.00045 2.74205 R10 2.68767 0.00003 0.00019 0.00008 0.00027 2.68794 R11 1.86713 -0.00003 0.00007 -0.00007 -0.00000 1.86713 R12 1.88656 -0.00005 0.00020 -0.00016 0.00004 1.88660 R13 2.69627 0.00000 -0.00022 0.00003 -0.00019 2.69608 R14 1.85178 -0.00003 0.00005 -0.00010 -0.00004 1.85173 R15 2.67369 0.00004 -0.00014 0.00016 0.00002 2.67371 R16 1.84613 -0.00000 -0.00006 0.00004 -0.00002 1.84611 R17 2.69843 0.00003 -0.00017 0.00012 -0.00006 2.69837 R18 1.83205 -0.00001 -0.00001 -0.00000 -0.00001 1.83204 R19 2.67509 0.00005 -0.00027 0.00017 -0.00010 2.67499 R20 1.84580 0.00006 0.00014 -0.00004 0.00010 1.84590 R21 2.71502 0.00000 0.00010 -0.00008 0.00002 2.71504 R22 1.83292 0.00000 -0.00000 -0.00001 -0.00001 1.83291 R23 2.54102 0.00027 0.00080 0.00006 0.00085 2.54187 R24 1.84845 -0.00008 -0.00015 -0.00004 -0.00019 1.84826 R25 2.67594 0.00002 0.00023 0.00012 0.00034 2.67628 R26 2.69930 0.00001 0.00010 -0.00008 0.00003 2.69933 R27 2.69056 -0.00002 0.00028 -0.00017 0.00011 2.69068 R28 2.71405 -0.00003 -0.00024 -0.00004 -0.00028 2.71378 R29 2.27607 -0.00004 -0.00007 -0.00001 -0.00008 2.27599 R30 2.31235 0.00004 -0.00001 0.00002 0.00001 2.31236 R31 2.30238 0.00001 -0.00004 0.00004 -0.00000 2.30237 R32 2.77633 0.00000 -0.00040 0.00002 -0.00038 2.77595 R33 2.64504 -0.00002 0.00009 -0.00002 0.00007 2.64511 R34 2.61463 -0.00001 -0.00008 0.00004 -0.00004 2.61458 R35 2.60542 -0.00006 -0.00008 -0.00004 -0.00012 2.60531 R36 2.67319 -0.00001 0.00008 -0.00002 0.00005 2.67325 R37 1.91679 -0.00003 -0.00004 -0.00002 -0.00006 1.91673 R38 2.85931 -0.00001 -0.00017 0.00002 -0.00015 2.85916 R39 2.06773 -0.00001 -0.00005 0.00000 -0.00005 2.06767 R40 2.06742 0.00000 0.00000 0.00001 0.00002 2.06743 R41 2.89699 0.00003 0.00019 -0.00011 0.00008 2.89707 R42 2.06567 -0.00001 -0.00006 0.00001 -0.00005 2.06562 R43 2.92164 0.00000 0.00013 -0.00005 0.00007 2.92172 R44 2.06765 -0.00001 0.00006 -0.00004 0.00002 2.06767 R45 2.90581 0.00001 -0.00003 -0.00002 -0.00005 2.90576 R46 2.07646 -0.00000 -0.00001 0.00003 0.00001 2.07647 R47 2.91027 0.00002 0.00032 -0.00015 0.00018 2.91045 R48 2.05683 -0.00003 0.00002 -0.00004 -0.00002 2.05681 R49 2.92596 0.00003 0.00002 0.00005 0.00007 2.92603 R50 2.07274 -0.00001 0.00006 -0.00008 -0.00002 2.07272 R51 2.06084 -0.00002 0.00003 -0.00002 0.00001 2.06084 R52 2.90388 -0.00004 0.00005 -0.00018 -0.00013 2.90375 R53 2.07696 -0.00001 -0.00000 0.00001 0.00001 2.07696 R54 2.91036 0.00004 0.00004 0.00006 0.00010 2.91047 R55 2.06836 -0.00000 -0.00004 0.00001 -0.00003 2.06833 R56 2.91712 -0.00007 -0.00050 0.00000 -0.00050 2.91662 R57 2.07408 -0.00001 -0.00000 0.00001 0.00001 2.07409 R58 2.74985 -0.00007 -0.00003 -0.00008 -0.00012 2.74973 R59 2.54961 -0.00000 -0.00001 0.00002 0.00001 2.54962 R60 2.04941 -0.00003 -0.00006 -0.00001 -0.00007 2.04935 R61 2.04401 -0.00002 -0.00005 -0.00001 -0.00006 2.04395 A1 1.72758 0.00006 -0.00013 0.00005 -0.00008 1.72750 A2 1.82259 -0.00016 0.00014 -0.00011 0.00003 1.82262 A3 1.97670 0.00005 0.00026 0.00008 0.00034 1.97704 A4 1.89545 0.00007 0.00051 -0.00004 0.00047 1.89592 A5 2.01563 -0.00001 0.00006 -0.00009 -0.00002 2.01561 A6 1.99824 -0.00002 -0.00073 0.00009 -0.00064 1.99760 A7 1.83017 -0.00011 0.00052 0.00013 0.00065 1.83082 A8 1.78658 0.00010 0.00005 -0.00007 -0.00002 1.78656 A9 1.93564 -0.00010 -0.00042 -0.00000 -0.00042 1.93522 A10 1.87367 0.00001 -0.00085 -0.00012 -0.00097 1.87270 A11 1.94986 0.00007 0.00051 0.00020 0.00070 1.95056 A12 2.06741 0.00001 0.00019 -0.00012 0.00007 2.06748 A13 2.18703 -0.00036 0.00037 0.00019 0.00056 2.18759 A14 2.10371 -0.00004 -0.00042 -0.00018 -0.00060 2.10311 A15 2.26545 -0.00016 -0.00084 -0.00028 -0.00112 2.26433 A16 1.98383 -0.00008 -0.00021 -0.00035 -0.00056 1.98328 A17 1.93380 -0.00000 -0.00014 -0.00017 -0.00031 1.93348 A18 1.87759 0.00009 0.00030 -0.00016 0.00013 1.87772 A19 1.84136 0.00004 0.00018 -0.00004 0.00014 1.84150 A20 1.89148 -0.00001 0.00008 -0.00000 0.00007 1.89155 A21 1.92077 0.00003 0.00026 0.00012 0.00039 1.92115 A22 1.90481 -0.00000 -0.00005 0.00001 -0.00004 1.90476 A23 1.88488 -0.00000 -0.00016 0.00008 -0.00008 1.88480 A24 1.93999 0.00001 -0.00027 -0.00008 -0.00035 1.93964 A25 2.00330 -0.00002 0.00006 0.00021 0.00027 2.00357 A26 2.08060 0.00005 -0.00008 0.00004 -0.00004 2.08056 A27 2.08943 -0.00003 0.00002 -0.00002 -0.00000 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-0.00000 0.00070 0.00008 0.00078 2.75883 D141 0.73524 -0.00001 0.00086 -0.00011 0.00074 0.73598 D142 0.77484 0.00002 0.00088 0.00007 0.00095 0.77579 D143 -1.49001 0.00001 0.00061 0.00012 0.00073 -1.48928 D144 2.77036 0.00000 0.00076 -0.00007 0.00069 2.77105 D145 2.88794 0.00001 0.00082 0.00010 0.00093 2.88887 D146 0.62309 0.00000 0.00056 0.00015 0.00071 0.62380 D147 -1.39973 -0.00001 0.00071 -0.00004 0.00067 -1.39906 D148 0.25116 -0.00002 -0.00030 -0.00007 -0.00038 0.25079 D149 -2.97206 -0.00001 -0.00023 -0.00029 -0.00052 -2.97257 D150 2.52770 0.00000 -0.00030 -0.00007 -0.00037 2.52733 D151 -0.69552 0.00001 -0.00022 -0.00029 -0.00051 -0.69603 D152 -1.70499 -0.00001 -0.00053 0.00004 -0.00048 -1.70548 D153 1.35497 -0.00000 -0.00045 -0.00018 -0.00063 1.35435 D154 3.14066 -0.00000 0.00001 -0.00006 -0.00005 3.14061 D155 -0.00952 -0.00000 0.00039 -0.00014 0.00025 -0.00927 D156 -0.00292 -0.00000 -0.00004 0.00000 -0.00004 -0.00296 D157 3.13008 -0.00000 0.00034 -0.00008 0.00027 3.13035 D158 -0.01899 0.00000 0.00015 -0.00013 0.00003 -0.01897 D159 3.13146 -0.00000 -0.00024 -0.00005 -0.00029 3.13118 D160 3.12993 0.00000 0.00012 0.00001 0.00012 3.13005 D161 -0.00280 -0.00000 -0.00028 0.00009 -0.00019 -0.00299 Item Value Threshold Converged? Maximum Force 0.000494 0.002500 YES RMS Force 0.000055 0.001667 YES Maximum Displacement 0.012732 0.010000 NO RMS Displacement 0.003090 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.511544 -0.502426 0.288738 2 15 0 2.273300 -2.177087 -1.319519 3 8 0 1.246052 -0.905996 -1.113449 4 8 0 -0.917390 -0.094593 -0.287393 5 8 0 3.500729 -1.883771 -0.319402 6 8 0 0.368843 -1.884130 1.075004 7 8 0 2.800894 -1.950193 -2.788766 8 8 0 4.345045 0.211127 -2.218359 9 8 0 -5.049329 3.122411 -1.769110 10 8 0 -3.027167 3.767196 -0.200855 11 8 0 4.010854 2.036456 0.986391 12 8 0 6.640280 1.385166 -1.363876 13 8 0 5.643307 -0.804069 2.853395 14 8 0 -3.721709 0.351656 -0.875069 15 8 0 5.463166 -0.956506 0.199444 16 8 0 1.224768 0.561118 1.039653 17 8 0 1.601688 -3.453318 -1.002294 18 8 0 6.666124 1.192061 2.820485 19 8 0 -5.141618 0.615100 1.778590 20 8 0 -8.357165 -2.630622 1.699635 21 7 0 -5.972288 -0.007985 -0.281940 22 7 0 -6.751729 -1.002078 1.681330 23 6 0 -1.763992 0.836871 0.434496 24 6 0 4.079956 -0.644461 0.070239 25 6 0 -5.036181 0.862279 -1.005962 26 6 0 -2.800717 1.384740 -0.521654 27 6 0 3.884607 0.522657 -0.904422 28 6 0 -5.010899 2.349631 -0.584553 29 6 0 -3.635352 2.512595 0.107414 30 6 0 4.577590 1.747204 -0.278089 31 6 0 6.067053 1.447770 -0.047932 32 6 0 6.278696 0.116054 0.696253 33 6 0 6.194656 0.253397 2.231237 34 6 0 -5.894132 -0.084000 1.113538 35 6 0 -7.665331 -1.872974 1.042563 36 6 0 -6.819602 -0.842476 -0.989026 37 6 0 -7.647581 -1.733879 -0.405760 38 1 0 0.493031 -2.680067 0.502916 39 1 0 3.448101 -1.190665 -2.819368 40 1 0 5.320083 0.308530 -2.221234 41 1 0 -4.384788 3.827267 -1.642866 42 1 0 -3.241696 4.393168 0.507672 43 1 0 3.052322 1.848719 0.975055 44 1 0 7.602552 1.290594 -1.287330 45 1 0 5.411961 -1.467833 2.173325 46 1 0 -6.709276 -1.062327 2.692937 47 1 0 -1.149475 1.653374 0.825507 48 1 0 -2.259148 0.308347 1.254499 49 1 0 3.655524 -0.380685 1.042401 50 1 0 -5.352122 0.824747 -2.052845 51 1 0 -2.304593 1.770398 -1.423063 52 1 0 2.823463 0.745872 -0.998237 53 1 0 -5.847797 2.600771 0.078454 54 1 0 -3.737129 2.370507 1.183869 55 1 0 4.500964 2.595559 -0.972642 56 1 0 6.516684 2.249118 0.546734 57 1 0 7.303367 -0.221725 0.494775 58 1 0 -6.774521 -0.721798 -2.065814 59 1 0 -8.303638 -2.363932 -0.991000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1902865 0.0364093 0.0348994 607 basis functions, 1172 primitive gaussians, 607 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5028.6532412757 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) SCF Done: E(RB+HF-LYP) = -2731.22314260 A.U. after 9 cycles Convg = 0.4399D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000184142 RMS 0.000025900 Step number 60 out of a maximum of 338 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.56D+00 RLast= 2.11D-02 DXMaxT set to 7.02D-01 Eigenvalues --- 0.00174 0.00268 0.00336 0.00476 0.00578 Eigenvalues --- 0.00633 0.00698 0.00763 0.00978 0.01106 Eigenvalues --- 0.01232 0.01241 0.01361 0.01496 0.01554 Eigenvalues --- 0.01871 0.02038 0.02285 0.02454 0.02532 Eigenvalues --- 0.02607 0.02649 0.02682 0.02763 0.02789 Eigenvalues --- 0.02840 0.03368 0.03438 0.03606 0.03647 Eigenvalues --- 0.03695 0.03916 0.04417 0.04619 0.04732 Eigenvalues --- 0.04874 0.04971 0.05178 0.05374 0.05402 Eigenvalues --- 0.05549 0.05610 0.05754 0.05773 0.05809 Eigenvalues --- 0.05891 0.06133 0.06322 0.06398 0.06668 Eigenvalues --- 0.06806 0.07013 0.07111 0.07300 0.07725 Eigenvalues --- 0.07791 0.07921 0.08318 0.08654 0.09777 Eigenvalues --- 0.10682 0.11616 0.11654 0.12258 0.12680 Eigenvalues --- 0.13970 0.14750 0.15228 0.15374 0.15530 Eigenvalues --- 0.15745 0.15786 0.15956 0.16004 0.16021 Eigenvalues --- 0.16091 0.16257 0.16416 0.16538 0.16692 Eigenvalues --- 0.16813 0.16935 0.17058 0.17513 0.17789 Eigenvalues --- 0.18377 0.19057 0.19441 0.19940 0.20515 Eigenvalues --- 0.21289 0.21509 0.21916 0.22410 0.22456 Eigenvalues --- 0.23085 0.23608 0.23711 0.24590 0.24682 Eigenvalues --- 0.24898 0.25083 0.25470 0.25889 0.25958 Eigenvalues --- 0.26528 0.26641 0.26792 0.27519 0.27991 Eigenvalues --- 0.28095 0.29103 0.29841 0.30999 0.33647 Eigenvalues --- 0.33902 0.33953 0.34169 0.34283 0.34363 Eigenvalues --- 0.34431 0.34438 0.34463 0.34752 0.35414 Eigenvalues --- 0.36300 0.37105 0.37508 0.38096 0.39048 Eigenvalues --- 0.39331 0.41101 0.41360 0.41788 0.42520 Eigenvalues --- 0.42740 0.44995 0.47914 0.48483 0.48643 Eigenvalues --- 0.50391 0.50985 0.51156 0.51409 0.51652 Eigenvalues --- 0.51843 0.52016 0.53629 0.54667 0.55210 Eigenvalues --- 0.57325 0.57632 0.60787 0.61059 0.63164 Eigenvalues --- 0.65780 0.68368 0.72834 0.75433 0.79476 Eigenvalues --- 0.80702 0.86321 0.91935 0.94219 0.94809 Eigenvalues --- 0.95872 0.96829 0.99476 1.00704 1.03425 Eigenvalues --- 1.256111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: 0.335 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.33606 -0.05874 -0.41261 -0.03685 0.10104 DIIS coeff's: 0.13973 0.00399 -0.06398 -0.00988 -0.02717 DIIS coeff's: 0.02577 -0.00844 0.01900 -0.00735 0.00424 DIIS coeff's: 0.00285 -0.04138 0.03372 Cosine: 0.801 > 0.500 Length: 1.317 GDIIS step was calculated using 18 of the last 60 vectors. Iteration 1 RMS(Cart)= 0.00222209 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08697 -0.00015 -0.00043 -0.00009 -0.00052 3.08645 R2 3.01179 -0.00002 0.00007 -0.00004 0.00003 3.01182 R3 3.01628 0.00005 0.00009 0.00001 0.00010 3.01638 R4 2.80527 -0.00002 -0.00003 -0.00001 -0.00003 2.80523 R5 3.11282 -0.00018 -0.00023 -0.00018 -0.00041 3.11241 R6 3.04290 0.00018 0.00027 0.00011 0.00037 3.04327 R7 2.98105 -0.00009 0.00006 -0.00008 -0.00003 2.98103 R8 2.79044 0.00001 -0.00001 0.00002 0.00001 2.79045 R9 2.74205 0.00002 0.00017 -0.00000 0.00016 2.74221 R10 2.68794 0.00003 0.00010 0.00005 0.00015 2.68809 R11 1.86713 -0.00002 0.00000 0.00001 0.00001 1.86714 R12 1.88660 -0.00008 -0.00005 -0.00009 -0.00014 1.88646 R13 2.69608 0.00003 -0.00006 0.00008 0.00003 2.69611 R14 1.85173 -0.00003 -0.00008 -0.00002 -0.00011 1.85163 R15 2.67371 0.00004 0.00005 0.00005 0.00010 2.67380 R16 1.84611 -0.00001 -0.00002 0.00001 -0.00001 1.84610 R17 2.69837 0.00002 0.00005 -0.00002 0.00002 2.69839 R18 1.83204 -0.00001 -0.00002 0.00001 -0.00001 1.83203 R19 2.67499 0.00004 -0.00001 0.00009 0.00008 2.67507 R20 1.84590 0.00003 0.00015 -0.00004 0.00011 1.84601 R21 2.71504 -0.00003 0.00003 -0.00012 -0.00009 2.71495 R22 1.83291 -0.00000 0.00001 -0.00002 -0.00001 1.83290 R23 2.54187 -0.00002 0.00032 -0.00005 0.00027 2.54214 R24 1.84826 -0.00002 -0.00010 0.00001 -0.00009 1.84817 R25 2.67628 -0.00002 0.00011 -0.00004 0.00006 2.67634 R26 2.69933 -0.00002 -0.00002 -0.00005 -0.00007 2.69926 R27 2.69068 -0.00003 0.00003 -0.00008 -0.00005 2.69063 R28 2.71378 0.00004 -0.00009 0.00013 0.00004 2.71381 R29 2.27599 -0.00002 -0.00004 -0.00001 -0.00005 2.27594 R30 2.31236 0.00001 0.00002 -0.00001 0.00001 2.31237 R31 2.30237 0.00001 0.00001 0.00001 0.00002 2.30239 R32 2.77595 0.00004 -0.00014 0.00008 -0.00005 2.77589 R33 2.64511 -0.00002 0.00000 -0.00000 0.00000 2.64511 R34 2.61458 0.00001 -0.00002 0.00003 0.00001 2.61459 R35 2.60531 -0.00002 -0.00007 -0.00000 -0.00007 2.60524 R36 2.67325 -0.00002 -0.00000 -0.00002 -0.00002 2.67322 R37 1.91673 -0.00000 -0.00004 0.00001 -0.00003 1.91670 R38 2.85916 0.00000 -0.00009 0.00006 -0.00002 2.85914 R39 2.06767 0.00000 -0.00002 0.00003 0.00000 2.06768 R40 2.06743 -0.00000 0.00001 -0.00003 -0.00001 2.06742 R41 2.89707 -0.00000 0.00009 -0.00014 -0.00005 2.89702 R42 2.06562 0.00000 -0.00000 -0.00000 -0.00000 2.06561 R43 2.92172 -0.00001 0.00002 -0.00003 -0.00001 2.92170 R44 2.06767 -0.00001 -0.00000 -0.00000 -0.00000 2.06766 R45 2.90576 0.00000 0.00001 -0.00002 -0.00001 2.90575 R46 2.07647 0.00000 0.00002 0.00000 0.00002 2.07649 R47 2.91045 -0.00001 0.00007 -0.00006 0.00001 2.91045 R48 2.05681 -0.00002 -0.00010 0.00004 -0.00005 2.05676 R49 2.92603 -0.00002 -0.00000 -0.00005 -0.00006 2.92597 R50 2.07272 -0.00001 -0.00002 -0.00001 -0.00003 2.07269 R51 2.06084 -0.00001 -0.00002 0.00001 -0.00002 2.06083 R52 2.90375 -0.00003 -0.00015 -0.00001 -0.00016 2.90359 R53 2.07696 -0.00001 -0.00003 0.00001 -0.00002 2.07694 R54 2.91047 0.00003 0.00011 0.00003 0.00014 2.91060 R55 2.06833 0.00000 -0.00002 0.00003 0.00001 2.06834 R56 2.91662 0.00003 -0.00016 0.00007 -0.00010 2.91652 R57 2.07409 -0.00001 -0.00002 -0.00001 -0.00003 2.07405 R58 2.74973 -0.00003 -0.00009 -0.00000 -0.00009 2.74964 R59 2.54962 -0.00000 0.00001 -0.00000 0.00000 2.54963 R60 2.04935 -0.00000 -0.00004 0.00002 -0.00002 2.04932 R61 2.04395 0.00000 -0.00004 0.00002 -0.00002 2.04393 A1 1.72750 0.00005 0.00007 -0.00005 0.00002 1.72752 A2 1.82262 -0.00008 -0.00005 -0.00002 -0.00006 1.82256 A3 1.97704 -0.00001 0.00006 -0.00010 -0.00004 1.97700 A4 1.89592 0.00002 0.00014 0.00005 0.00019 1.89611 A5 2.01561 -0.00001 -0.00002 -0.00002 -0.00004 2.01557 A6 1.99760 0.00003 -0.00017 0.00012 -0.00006 1.99754 A7 1.83082 -0.00007 0.00009 0.00012 0.00020 1.83102 A8 1.78656 0.00005 0.00019 -0.00007 0.00012 1.78669 A9 1.93522 -0.00005 -0.00035 0.00002 -0.00033 1.93489 A10 1.87270 0.00005 -0.00035 -0.00008 -0.00042 1.87228 A11 1.95056 0.00001 0.00037 -0.00000 0.00037 1.95093 A12 2.06748 0.00001 0.00004 0.00002 0.00006 2.06754 A13 2.18759 -0.00014 0.00040 0.00007 0.00047 2.18806 A14 2.10311 0.00000 -0.00014 -0.00008 -0.00022 2.10289 A15 2.26433 0.00001 -0.00041 -0.00001 -0.00041 2.26392 A16 1.98328 -0.00001 -0.00024 0.00004 -0.00020 1.98307 A17 1.93348 0.00001 -0.00019 0.00001 -0.00019 1.93330 A18 1.87772 0.00005 0.00026 -0.00002 0.00024 1.87796 A19 1.84150 0.00002 0.00006 -0.00001 0.00005 1.84155 A20 1.89155 -0.00002 -0.00007 -0.00000 -0.00007 1.89148 A21 1.92115 -0.00000 0.00004 0.00009 0.00013 1.92129 A22 1.90476 0.00001 -0.00005 0.00006 0.00001 1.90477 A23 1.88480 -0.00001 -0.00003 -0.00005 -0.00008 1.88473 A24 1.93964 0.00001 -0.00014 0.00007 -0.00006 1.93958 A25 2.00357 -0.00001 -0.00000 0.00005 0.00006 2.00363 A26 2.08056 0.00001 -0.00000 -0.00000 -0.00001 2.08056 A27 2.08943 -0.00001 -0.00001 0.00001 0.00000 2.08943 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1.66177 -0.00000 0.00017 -0.00043 -0.00026 1.66151 D33 -0.50206 -0.00000 0.00019 -0.00047 -0.00028 -0.50235 D34 -0.61932 0.00001 0.00025 0.00003 0.00028 -0.61904 D35 -2.70770 0.00000 0.00027 -0.00003 0.00024 -2.70747 D36 1.50467 0.00000 0.00007 0.00006 0.00013 1.50480 D37 3.03847 -0.00001 -0.00135 -0.00092 -0.00228 3.03619 D38 -1.13507 -0.00001 -0.00142 -0.00094 -0.00236 -1.13743 D39 0.96749 -0.00002 -0.00147 -0.00098 -0.00245 0.96505 D40 -3.04778 -0.00001 0.00000 -0.00021 -0.00021 -3.04799 D41 0.01127 -0.00001 -0.00007 -0.00008 -0.00015 0.01112 D42 -2.31758 0.00001 -0.00100 0.00051 -0.00049 -2.31807 D43 -0.09044 -0.00000 -0.00103 0.00042 -0.00061 -0.09105 D44 1.94933 0.00001 -0.00099 0.00049 -0.00050 1.94884 D45 2.49992 -0.00000 0.00110 -0.00039 0.00072 2.50064 D46 0.37728 -0.00000 0.00114 -0.00058 0.00056 0.37784 D47 -1.67756 -0.00001 0.00116 -0.00058 0.00058 -1.67698 D48 -3.05826 0.00003 -0.00042 -0.00022 -0.00063 -3.05889 D49 1.05141 -0.00000 -0.00003 -0.00007 -0.00010 1.05131 D50 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3.13434 -0.00003 0.00062 0.00018 0.00081 3.13515 D87 1.09449 -0.00001 0.00090 0.00005 0.00095 1.09544 D88 1.07933 0.00001 0.00053 0.00019 0.00071 1.08004 D89 -1.10801 -0.00000 0.00023 0.00014 0.00037 -1.10764 D90 3.13532 0.00001 0.00051 0.00000 0.00051 3.13583 D91 -3.07908 0.00001 0.00079 0.00017 0.00097 -3.07812 D92 1.01676 -0.00001 0.00050 0.00012 0.00062 1.01739 D93 -1.02309 0.00001 0.00077 -0.00001 0.00076 -1.02232 D94 1.80230 -0.00001 0.00048 -0.00011 0.00037 1.80267 D95 -0.22790 0.00000 0.00049 -0.00009 0.00040 -0.22750 D96 -2.34992 -0.00002 0.00041 -0.00021 0.00020 -2.34972 D97 -2.32713 0.00001 0.00044 -0.00014 0.00030 -2.32683 D98 1.92586 0.00002 0.00044 -0.00012 0.00032 1.92618 D99 -0.19617 -0.00000 0.00036 -0.00023 0.00013 -0.19604 D100 -0.26851 -0.00000 0.00053 -0.00017 0.00036 -0.26815 D101 -2.29870 0.00001 0.00054 -0.00015 0.00038 -2.29832 D102 1.86246 -0.00001 0.00046 -0.00027 0.00019 1.86265 D103 -2.57394 0.00001 -0.00076 0.00056 -0.00020 -2.57415 D104 -0.49758 0.00001 -0.00078 0.00050 -0.00028 -0.49786 D105 1.55818 0.00001 -0.00090 0.00063 -0.00027 1.55791 D106 1.61604 -0.00001 -0.00064 0.00025 -0.00038 1.61566 D107 -2.59078 -0.00001 -0.00065 0.00019 -0.00046 -2.59124 D108 -0.53502 -0.00001 -0.00077 0.00033 -0.00045 -0.53547 D109 -0.50598 0.00001 -0.00071 0.00047 -0.00024 -0.50622 D110 1.57038 -0.00000 -0.00072 0.00041 -0.00032 1.57007 D111 -2.65704 0.00000 -0.00085 0.00054 -0.00030 -2.65735 D112 3.08086 -0.00001 -0.00016 -0.00003 -0.00019 3.08067 D113 -1.14492 0.00000 -0.00010 -0.00006 -0.00016 -1.14507 D114 0.92328 0.00001 -0.00001 0.00001 0.00000 0.92328 D115 -1.03139 -0.00002 -0.00017 -0.00012 -0.00028 -1.03166 D116 1.02602 -0.00001 -0.00011 -0.00015 -0.00025 1.02578 D117 3.09422 -0.00000 -0.00002 -0.00007 -0.00009 3.09413 D118 1.02553 -0.00001 0.00000 -0.00011 -0.00010 1.02542 D119 3.08294 0.00000 0.00006 -0.00014 -0.00007 3.08286 D120 -1.13205 0.00001 0.00015 -0.00007 0.00009 -1.13197 D121 0.47148 -0.00001 0.00010 -0.00031 -0.00021 0.47127 D122 -1.56767 -0.00001 0.00005 -0.00021 -0.00016 -1.56783 D123 2.64892 -0.00001 0.00015 -0.00032 -0.00017 2.64875 D124 2.46874 -0.00000 0.00022 -0.00034 -0.00013 2.46862 D125 0.42959 -0.00000 0.00017 -0.00024 -0.00007 0.42952 D126 -1.63700 -0.00000 0.00027 -0.00036 -0.00008 -1.63708 D127 -1.70042 -0.00000 0.00024 -0.00035 -0.00010 -1.70053 D128 2.54361 -0.00000 0.00019 -0.00024 -0.00005 2.54356 D129 0.47702 0.00000 0.00030 -0.00036 -0.00006 0.47695 D130 -2.97702 0.00000 -0.00021 0.00002 -0.00019 -2.97721 D131 1.21358 0.00000 -0.00017 0.00011 -0.00006 1.21352 D132 -0.88548 0.00001 -0.00006 0.00010 0.00004 -0.88545 D133 1.21541 0.00001 -0.00009 -0.00001 -0.00010 1.21531 D134 -0.87717 0.00001 -0.00005 0.00007 0.00002 -0.87715 D135 -2.97624 0.00001 0.00006 0.00006 0.00012 -2.97612 D136 -0.86102 -0.00000 -0.00008 -0.00011 -0.00020 -0.86122 D137 -2.95360 -0.00000 -0.00005 -0.00003 -0.00007 -2.95367 D138 1.23052 0.00000 0.00006 -0.00004 0.00002 1.23054 D139 -1.25928 -0.00000 0.00029 -0.00001 0.00028 -1.25900 D140 2.75883 -0.00000 0.00017 -0.00009 0.00008 2.75892 D141 0.73598 -0.00000 0.00013 -0.00001 0.00012 0.73610 D142 0.77579 0.00000 0.00033 -0.00007 0.00025 0.77604 D143 -1.48928 0.00000 0.00021 -0.00016 0.00005 -1.48923 D144 2.77105 0.00000 0.00017 -0.00008 0.00009 2.77114 D145 2.88887 -0.00000 0.00026 -0.00003 0.00023 2.88910 D146 0.62380 0.00000 0.00015 -0.00011 0.00003 0.62383 D147 -1.39906 -0.00000 0.00010 -0.00003 0.00007 -1.39899 D148 0.25079 0.00000 0.00015 0.00031 0.00046 0.25125 D149 -2.97257 0.00001 0.00007 0.00045 0.00051 -2.97206 D150 2.52733 0.00001 0.00021 0.00033 0.00055 2.52788 D151 -0.69603 0.00001 0.00013 0.00046 0.00059 -0.69544 D152 -1.70548 0.00000 0.00012 0.00029 0.00041 -1.70507 D153 1.35435 0.00000 0.00004 0.00042 0.00046 1.35480 D154 3.14061 -0.00000 -0.00017 -0.00002 -0.00019 3.14042 D155 -0.00927 -0.00001 -0.00003 -0.00011 -0.00014 -0.00941 D156 -0.00296 -0.00000 -0.00009 -0.00013 -0.00022 -0.00318 D157 3.13035 -0.00001 0.00005 -0.00022 -0.00017 3.13018 D158 -0.01897 0.00000 0.00011 0.00003 0.00014 -0.01883 D159 3.13118 0.00000 -0.00003 0.00012 0.00009 3.13127 D160 3.13005 0.00000 0.00010 0.00002 0.00011 3.13017 D161 -0.00299 0.00000 -0.00005 0.00011 0.00006 -0.00293 Item Value Threshold Converged? Maximum Force 0.000184 0.002500 YES RMS Force 0.000026 0.001667 YES Maximum Displacement 0.006863 0.010000 YES RMS Displacement 0.002222 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.6336 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.5938 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5961 -DE/DX = 0.0001 ! ! R4 R(1,16) 1.4845 -DE/DX = 0.0 ! ! R5 R(2,3) 1.6472 -DE/DX = -0.0002 ! ! R6 R(2,5) 1.6102 -DE/DX = 0.0002 ! ! R7 R(2,7) 1.5775 -DE/DX = -0.0001 ! ! R8 R(2,17) 1.4766 -DE/DX = 0.0 ! ! R9 R(4,23) 1.451 -DE/DX = 0.0 ! ! R10 R(5,24) 1.4224 -DE/DX = 0.0 ! ! R11 R(6,38) 0.988 -DE/DX = 0.0 ! ! R12 R(7,39) 0.9983 -DE/DX = -0.0001 ! ! R13 R(8,27) 1.4267 -DE/DX = 0.0 ! ! R14 R(8,40) 0.9799 -DE/DX = 0.0 ! ! R15 R(9,28) 1.4149 -DE/DX = 0.0 ! ! R16 R(9,41) 0.9769 -DE/DX = 0.0 ! ! R17 R(10,29) 1.4279 -DE/DX = 0.0 ! ! R18 R(10,42) 0.9695 -DE/DX = 0.0 ! ! R19 R(11,30) 1.4155 -DE/DX = 0.0 ! ! R20 R(11,43) 0.9768 -DE/DX = 0.0 ! ! R21 R(12,31) 1.4367 -DE/DX = 0.0 ! ! R22 R(12,44) 0.9699 -DE/DX = 0.0 ! ! R23 R(13,33) 1.3451 -DE/DX = 0.0 ! ! R24 R(13,45) 0.9781 -DE/DX = 0.0 ! ! R25 R(14,25) 1.4162 -DE/DX = 0.0 ! ! R26 R(14,26) 1.4284 -DE/DX = 0.0 ! ! R27 R(15,24) 1.4238 -DE/DX = 0.0 ! ! R28 R(15,32) 1.4361 -DE/DX = 0.0 ! ! R29 R(18,33) 1.2044 -DE/DX = 0.0 ! ! R30 R(19,34) 1.2236 -DE/DX = 0.0 ! ! R31 R(20,35) 1.2184 -DE/DX = 0.0 ! ! R32 R(21,25) 1.469 -DE/DX = 0.0 ! ! R33 R(21,34) 1.3997 -DE/DX = 0.0 ! ! R34 R(21,36) 1.3836 -DE/DX = 0.0 ! ! R35 R(22,34) 1.3787 -DE/DX = 0.0 ! ! R36 R(22,35) 1.4146 -DE/DX = 0.0 ! ! R37 R(22,46) 1.0143 -DE/DX = 0.0 ! ! R38 R(23,26) 1.513 -DE/DX = 0.0 ! ! R39 R(23,47) 1.0942 -DE/DX = 0.0 ! ! R40 R(23,48) 1.094 -DE/DX = 0.0 ! ! R41 R(24,27) 1.5331 -DE/DX = 0.0 ! ! R42 R(24,49) 1.0931 -DE/DX = 0.0 ! ! R43 R(25,28) 1.5461 -DE/DX = 0.0 ! ! R44 R(25,50) 1.0942 -DE/DX = 0.0 ! ! R45 R(26,29) 1.5377 -DE/DX = 0.0 ! ! R46 R(26,51) 1.0988 -DE/DX = 0.0 ! ! R47 R(27,30) 1.5401 -DE/DX = 0.0 ! ! R48 R(27,52) 1.0884 -DE/DX = 0.0 ! ! R49 R(28,29) 1.5484 -DE/DX = 0.0 ! ! R50 R(28,53) 1.0968 -DE/DX = 0.0 ! ! R51 R(29,54) 1.0906 -DE/DX = 0.0 ! ! R52 R(30,31) 1.5366 -DE/DX = 0.0 ! ! R53 R(30,55) 1.0991 -DE/DX = 0.0 ! ! R54 R(31,32) 1.5402 -DE/DX = 0.0 ! ! R55 R(31,56) 1.0945 -DE/DX = 0.0 ! ! R56 R(32,33) 1.5434 -DE/DX = 0.0 ! ! R57 R(32,57) 1.0976 -DE/DX = 0.0 ! ! R58 R(35,37) 1.4551 -DE/DX = 0.0 ! ! R59 R(36,37) 1.3492 -DE/DX = 0.0 ! ! R60 R(36,58) 1.0845 -DE/DX = 0.0 ! ! R61 R(37,59) 1.0816 -DE/DX = 0.0 ! ! A1 A(3,1,4) 98.9784 -DE/DX = 0.0 ! ! A2 A(3,1,6) 104.4286 -DE/DX = -0.0001 ! ! A3 A(3,1,16) 113.2763 -DE/DX = 0.0 ! ! A4 A(4,1,6) 108.6283 -DE/DX = 0.0 ! ! A5 A(4,1,16) 115.4858 -DE/DX = 0.0 ! ! A6 A(6,1,16) 114.4539 -DE/DX = 0.0 ! ! A7 A(3,2,5) 104.8982 -DE/DX = -0.0001 ! ! A8 A(3,2,7) 102.3626 -DE/DX = 0.0 ! ! A9 A(3,2,17) 110.88 -DE/DX = -0.0001 ! ! A10 A(5,2,7) 107.2978 -DE/DX = 0.0 ! ! A11 A(5,2,17) 111.759 -DE/DX = 0.0 ! ! A12 A(7,2,17) 118.4578 -DE/DX = 0.0 ! ! A13 A(1,3,2) 125.3397 -DE/DX = -0.0001 ! ! A14 A(1,4,23) 120.4994 -DE/DX = 0.0 ! ! A15 A(2,5,24) 129.7367 -DE/DX = 0.0 ! ! A16 A(1,6,38) 113.6334 -DE/DX = 0.0 ! ! A17 A(2,7,39) 110.7805 -DE/DX = 0.0 ! ! A18 A(27,8,40) 107.5853 -DE/DX = 0.0001 ! ! A19 A(28,9,41) 105.5102 -DE/DX = 0.0 ! ! A20 A(29,10,42) 108.378 -DE/DX = 0.0 ! ! A21 A(30,11,43) 110.0741 -DE/DX = 0.0 ! ! A22 A(31,12,44) 109.1348 -DE/DX = 0.0 ! ! A23 A(33,13,45) 107.9913 -DE/DX = 0.0 ! ! A24 A(25,14,26) 111.1333 -DE/DX = 0.0 ! ! A25 A(24,15,32) 114.7963 -DE/DX = 0.0 ! ! A26 A(25,21,34) 119.2074 -DE/DX = 0.0 ! ! A27 A(25,21,36) 119.7154 -DE/DX = 0.0 ! ! A28 A(34,21,36) 120.7267 -DE/DX = 0.0 ! ! A29 A(34,22,35) 128.7361 -DE/DX = 0.0 ! ! A30 A(34,22,46) 115.1046 -DE/DX = 0.0 ! ! A31 A(35,22,46) 116.1559 -DE/DX = 0.0 ! ! A32 A(4,23,26) 108.5321 -DE/DX = 0.0 ! ! A33 A(4,23,47) 109.2164 -DE/DX = 0.0 ! ! A34 A(4,23,48) 109.077 -DE/DX = 0.0 ! ! A35 A(26,23,47) 109.9045 -DE/DX = 0.0 ! ! A36 A(26,23,48) 109.7837 -DE/DX = 0.0 ! ! A37 A(47,23,48) 110.2944 -DE/DX = 0.0 ! ! A38 A(5,24,15) 103.2681 -DE/DX = 0.0 ! ! A39 A(5,24,27) 115.9292 -DE/DX = 0.0 ! ! A40 A(5,24,49) 107.2033 -DE/DX = 0.0 ! ! A41 A(15,24,27) 110.3847 -DE/DX = 0.0 ! ! A42 A(15,24,49) 110.45 -DE/DX = 0.0 ! ! A43 A(27,24,49) 109.4049 -DE/DX = 0.0 ! ! A44 A(14,25,21) 109.4092 -DE/DX = 0.0 ! ! A45 A(14,25,28) 107.8474 -DE/DX = 0.0 ! ! A46 A(14,25,50) 110.1249 -DE/DX = 0.0 ! ! A47 A(21,25,28) 116.4873 -DE/DX = 0.0 ! ! A48 A(21,25,50) 105.5007 -DE/DX = 0.0 ! ! A49 A(28,25,50) 107.3678 -DE/DX = 0.0 ! ! A50 A(14,26,23) 109.6495 -DE/DX = 0.0 ! ! A51 A(14,26,29) 106.3634 -DE/DX = 0.0 ! ! A52 A(14,26,51) 109.9977 -DE/DX = 0.0 ! ! A53 A(23,26,29) 112.2713 -DE/DX = 0.0 ! ! A54 A(23,26,51) 109.6414 -DE/DX = 0.0 ! ! A55 A(29,26,51) 108.8594 -DE/DX = 0.0 ! ! A56 A(8,27,24) 112.2192 -DE/DX = 0.0 ! ! A57 A(8,27,30) 113.7615 -DE/DX = 0.0 ! ! A58 A(8,27,52) 106.2627 -DE/DX = 0.0 ! ! A59 A(24,27,30) 106.8231 -DE/DX = 0.0 ! ! A60 A(24,27,52) 109.5822 -DE/DX = 0.0 ! ! A61 A(30,27,52) 108.0995 -DE/DX = 0.0 ! ! A62 A(9,28,25) 107.265 -DE/DX = 0.0 ! ! A63 A(9,28,29) 109.9254 -DE/DX = 0.0 ! ! A64 A(9,28,53) 111.1184 -DE/DX = 0.0 ! ! A65 A(25,28,29) 103.7438 -DE/DX = 0.0 ! ! A66 A(25,28,53) 111.8728 -DE/DX = 0.0 ! ! A67 A(29,28,53) 112.5572 -DE/DX = 0.0 ! ! A68 A(10,29,26) 108.9625 -DE/DX = 0.0 ! ! A69 A(10,29,28) 111.9857 -DE/DX = 0.0 ! ! A70 A(10,29,54) 111.5506 -DE/DX = 0.0 ! ! A71 A(26,29,28) 102.8371 -DE/DX = 0.0 ! ! A72 A(26,29,54) 111.0332 -DE/DX = 0.0 ! ! A73 A(28,29,54) 110.1511 -DE/DX = 0.0 ! ! A74 A(11,30,27) 110.2182 -DE/DX = 0.0 ! ! A75 A(11,30,31) 107.1039 -DE/DX = 0.0 ! ! A76 A(11,30,55) 112.2632 -DE/DX = 0.0 ! ! A77 A(27,30,31) 110.0062 -DE/DX = 0.0 ! ! A78 A(27,30,55) 108.9866 -DE/DX = 0.0 ! ! A79 A(31,30,55) 108.2189 -DE/DX = 0.0 ! ! A80 A(12,31,30) 104.9538 -DE/DX = 0.0 ! ! A81 A(12,31,32) 110.4911 -DE/DX = 0.0 ! ! A82 A(12,31,56) 111.4468 -DE/DX = 0.0 ! ! A83 A(30,31,32) 111.967 -DE/DX = 0.0 ! ! A84 A(30,31,56) 109.6888 -DE/DX = 0.0 ! ! A85 A(32,31,56) 108.3059 -DE/DX = 0.0 ! ! A86 A(15,32,31) 113.6155 -DE/DX = 0.0 ! ! A87 A(15,32,33) 112.3091 -DE/DX = 0.0 ! ! A88 A(15,32,57) 103.6988 -DE/DX = 0.0 ! ! A89 A(31,32,33) 113.3362 -DE/DX = 0.0 ! ! A90 A(31,32,57) 107.8001 -DE/DX = 0.0 ! ! A91 A(33,32,57) 105.1169 -DE/DX = 0.0 ! ! A92 A(13,33,18) 123.1521 -DE/DX = 0.0 ! ! A93 A(13,33,32) 114.354 -DE/DX = 0.0 ! ! A94 A(18,33,32) 122.3176 -DE/DX = 0.0 ! ! A95 A(19,34,21) 123.0356 -DE/DX = 0.0 ! ! A96 A(19,34,22) 122.6267 -DE/DX = 0.0 ! ! A97 A(21,34,22) 114.3318 -DE/DX = 0.0 ! ! A98 A(20,35,22) 120.4007 -DE/DX = 0.0 ! ! A99 A(20,35,37) 127.0971 -DE/DX = 0.0 ! ! A100 A(22,35,37) 112.5021 -DE/DX = 0.0 ! ! A101 A(21,36,37) 123.5991 -DE/DX = 0.0 ! ! A102 A(21,36,58) 114.5107 -DE/DX = 0.0 ! ! A103 A(37,36,58) 121.8889 -DE/DX = 0.0 ! ! A104 A(35,37,36) 120.0618 -DE/DX = 0.0 ! ! A105 A(35,37,59) 118.3907 -DE/DX = 0.0 ! ! A106 A(36,37,59) 121.5457 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -140.4283 -DE/DX = 0.0 ! ! D2 D(6,1,3,2) -28.4304 -DE/DX = 0.0 ! ! D3 D(16,1,3,2) 96.7389 -DE/DX = 0.0 ! ! D4 D(3,1,4,23) -154.593 -DE/DX = 0.0 ! ! D5 D(6,1,4,23) 96.7761 -DE/DX = 0.0 ! ! D6 D(16,1,4,23) -33.3609 -DE/DX = 0.0 ! ! D7 D(3,1,6,38) -16.1022 -DE/DX = 0.0 ! ! D8 D(4,1,6,38) 88.777 -DE/DX = 0.0 ! ! D9 D(16,1,6,38) -140.5218 -DE/DX = 0.0 ! ! D10 D(5,2,3,1) -60.8403 -DE/DX = 0.0 ! ! D11 D(7,2,3,1) -172.7594 -DE/DX = 0.0 ! ! D12 D(17,2,3,1) 59.96 -DE/DX = 0.0 ! ! D13 D(3,2,5,24) -33.8741 -DE/DX = 0.0 ! ! D14 D(7,2,5,24) 74.4802 -DE/DX = 0.0001 ! ! D15 D(17,2,5,24) -154.0922 -DE/DX = 0.0001 ! ! D16 D(3,2,7,39) 73.7926 -DE/DX = 0.0 ! ! D17 D(5,2,7,39) -36.324 -DE/DX = 0.0 ! ! D18 D(17,2,7,39) -163.9438 -DE/DX = 0.0 ! ! D19 D(1,4,23,26) 161.3673 -DE/DX = 0.0 ! ! D20 D(1,4,23,47) 41.5587 -DE/DX = 0.0 ! ! D21 D(1,4,23,48) -79.0516 -DE/DX = 0.0 ! ! D22 D(2,5,24,15) -144.6191 -DE/DX = 0.0 ! ! D23 D(2,5,24,27) -23.7833 -DE/DX = 0.0 ! ! D24 D(2,5,24,49) 98.7146 -DE/DX = 0.0 ! ! D25 D(40,8,27,24) -79.3227 -DE/DX = 0.0 ! ! D26 D(40,8,27,30) 42.105 -DE/DX = 0.0 ! ! D27 D(40,8,27,52) 160.9222 -DE/DX = 0.0 ! ! D28 D(41,9,28,25) -135.9246 -DE/DX = 0.0 ! ! D29 D(41,9,28,29) -23.7585 -DE/DX = 0.0 ! ! D30 D(41,9,28,53) 101.5106 -DE/DX = 0.0 ! ! D31 D(42,10,29,26) -151.7037 -DE/DX = 0.0 ! ! D32 D(42,10,29,28) 95.2126 -DE/DX = 0.0 ! ! D33 D(42,10,29,54) -28.7662 -DE/DX = 0.0 ! ! D34 D(43,11,30,27) -35.4845 -DE/DX = 0.0 ! ! D35 D(43,11,30,31) -155.14 -DE/DX = 0.0 ! ! D36 D(43,11,30,55) 86.2113 -DE/DX = 0.0 ! ! D37 D(44,12,31,30) 174.0915 -DE/DX = 0.0 ! ! D38 D(44,12,31,32) -65.0347 -DE/DX = 0.0 ! ! D39 D(44,12,31,56) 55.4333 -DE/DX = 0.0 ! ! D40 D(45,13,33,18) -174.6252 -DE/DX = 0.0 ! ! D41 D(45,13,33,32) 0.6456 -DE/DX = 0.0 ! ! D42 D(26,14,25,21) -132.7874 -DE/DX = 0.0 ! ! D43 D(26,14,25,28) -5.1817 -DE/DX = 0.0 ! ! D44 D(26,14,25,50) 111.6886 -DE/DX = 0.0 ! ! D45 D(25,14,26,23) 143.2349 -DE/DX = 0.0 ! ! D46 D(25,14,26,29) 21.6167 -DE/DX = 0.0 ! ! D47 D(25,14,26,51) -96.1172 -DE/DX = 0.0 ! ! D48 D(32,15,24,5) -175.2254 -DE/DX = 0.0 ! ! D49 D(32,15,24,27) 60.2411 -DE/DX = 0.0 ! ! D50 D(32,15,24,49) -60.8796 -DE/DX = 0.0 ! ! D51 D(24,15,32,31) -49.983 -DE/DX = 0.0 ! ! D52 D(24,15,32,33) 80.3106 -DE/DX = 0.0 ! ! D53 D(24,15,32,57) -166.7252 -DE/DX = 0.0 ! ! D54 D(34,21,25,14) 66.6945 -DE/DX = 0.0 ! ! D55 D(34,21,25,28) -55.8959 -DE/DX = 0.0 ! ! D56 D(34,21,25,50) -174.8625 -DE/DX = 0.0 ! ! D57 D(36,21,25,14) -106.5586 -DE/DX = 0.0 ! ! D58 D(36,21,25,28) 130.851 -DE/DX = 0.0 ! ! D59 D(36,21,25,50) 11.8844 -DE/DX = 0.0 ! ! D60 D(25,21,34,19) 5.3888 -DE/DX = 0.0 ! ! D61 D(25,21,34,22) -175.4734 -DE/DX = 0.0 ! ! D62 D(36,21,34,19) 178.5718 -DE/DX = 0.0 ! ! D63 D(36,21,34,22) -2.2904 -DE/DX = 0.0 ! ! D64 D(25,21,36,37) 175.5861 -DE/DX = 0.0 ! ! D65 D(25,21,36,58) -4.8111 -DE/DX = 0.0 ! ! D66 D(34,21,36,37) 2.4375 -DE/DX = 0.0 ! ! D67 D(34,21,36,58) -177.9597 -DE/DX = 0.0 ! ! D68 D(35,22,34,19) -179.7555 -DE/DX = 0.0 ! ! D69 D(35,22,34,21) 1.1027 -DE/DX = 0.0 ! ! D70 D(46,22,34,19) -0.4608 -DE/DX = 0.0 ! ! D71 D(46,22,34,21) -179.6026 -DE/DX = 0.0 ! ! D72 D(34,22,35,20) -179.9953 -DE/DX = 0.0 ! ! D73 D(34,22,35,37) 0.1094 -DE/DX = 0.0 ! ! D74 D(46,22,35,20) 0.7162 -DE/DX = 0.0 ! ! D75 D(46,22,35,37) -179.179 -DE/DX = 0.0 ! ! D76 D(4,23,26,14) 69.1339 -DE/DX = 0.0 ! ! D77 D(4,23,26,29) -172.8645 -DE/DX = 0.0 ! ! D78 D(4,23,26,51) -51.7298 -DE/DX = 0.0 ! ! D79 D(47,23,26,14) -171.4881 -DE/DX = 0.0 ! ! D80 D(47,23,26,29) -53.4864 -DE/DX = 0.0 ! ! D81 D(47,23,26,51) 67.6483 -DE/DX = 0.0 ! ! D82 D(48,23,26,14) -50.0041 -DE/DX = 0.0 ! ! D83 D(48,23,26,29) 67.9976 -DE/DX = 0.0 ! ! D84 D(48,23,26,51) -170.8677 -DE/DX = 0.0 ! ! D85 D(5,24,27,8) -55.0901 -DE/DX = 0.0 ! ! D86 D(5,24,27,30) 179.5845 -DE/DX = 0.0 ! ! D87 D(5,24,27,52) 62.7098 -DE/DX = 0.0 ! ! D88 D(15,24,27,8) 61.8408 -DE/DX = 0.0 ! ! D89 D(15,24,27,30) -63.4845 -DE/DX = 0.0 ! ! D90 D(15,24,27,52) 179.6408 -DE/DX = 0.0 ! ! D91 D(49,24,27,8) -176.4185 -DE/DX = 0.0 ! ! D92 D(49,24,27,30) 58.2562 -DE/DX = 0.0 ! ! D93 D(49,24,27,52) -58.6185 -DE/DX = 0.0 ! ! D94 D(14,25,28,9) 103.2639 -DE/DX = 0.0 ! ! D95 D(14,25,28,29) -13.0577 -DE/DX = 0.0 ! ! D96 D(14,25,28,53) -134.6407 -DE/DX = 0.0 ! ! D97 D(21,25,28,9) -133.3348 -DE/DX = 0.0 ! ! D98 D(21,25,28,29) 110.3435 -DE/DX = 0.0 ! ! D99 D(21,25,28,53) -11.2394 -DE/DX = 0.0 ! ! D100 D(50,25,28,9) -15.3843 -DE/DX = 0.0 ! ! D101 D(50,25,28,29) -131.706 -DE/DX = 0.0 ! ! D102 D(50,25,28,53) 106.711 -DE/DX = 0.0 ! ! D103 D(14,26,29,10) -147.476 -DE/DX = 0.0 ! ! D104 D(14,26,29,28) -28.5093 -DE/DX = 0.0 ! ! D105 D(14,26,29,54) 89.277 -DE/DX = 0.0 ! ! D106 D(23,26,29,10) 92.5924 -DE/DX = 0.0 ! ! D107 D(23,26,29,28) -148.4408 -DE/DX = 0.0 ! ! D108 D(23,26,29,54) -30.6545 -DE/DX = 0.0 ! ! D109 D(51,26,29,10) -28.9904 -DE/DX = 0.0 ! ! D110 D(51,26,29,28) 89.9763 -DE/DX = 0.0 ! ! D111 D(51,26,29,54) -152.2374 -DE/DX = 0.0 ! ! D112 D(8,27,30,11) 176.5202 -DE/DX = 0.0 ! ! D113 D(8,27,30,31) -65.5989 -DE/DX = 0.0 ! ! D114 D(8,27,30,55) 52.9 -DE/DX = 0.0 ! ! D115 D(24,27,30,11) -59.094 -DE/DX = 0.0 ! ! D116 D(24,27,30,31) 58.7869 -DE/DX = 0.0 ! ! D117 D(24,27,30,55) 177.2858 -DE/DX = 0.0 ! ! D118 D(52,27,30,11) 58.7583 -DE/DX = 0.0 ! ! D119 D(52,27,30,31) 176.6392 -DE/DX = 0.0 ! ! D120 D(52,27,30,55) -64.8619 -DE/DX = 0.0 ! ! D121 D(9,28,29,10) 27.014 -DE/DX = 0.0 ! ! D122 D(9,28,29,26) -89.8207 -DE/DX = 0.0 ! ! D123 D(9,28,29,54) 151.7722 -DE/DX = 0.0 ! ! D124 D(25,28,29,10) 141.4486 -DE/DX = 0.0 ! ! D125 D(25,28,29,26) 24.6139 -DE/DX = 0.0 ! ! D126 D(25,28,29,54) -93.7932 -DE/DX = 0.0 ! ! D127 D(53,28,29,10) -97.4272 -DE/DX = 0.0 ! ! D128 D(53,28,29,26) 145.7381 -DE/DX = 0.0 ! ! D129 D(53,28,29,54) 27.331 -DE/DX = 0.0 ! ! D130 D(11,30,31,12) -170.5708 -DE/DX = 0.0 ! ! D131 D(11,30,31,32) 69.5331 -DE/DX = 0.0 ! ! D132 D(11,30,31,56) -50.7345 -DE/DX = 0.0 ! ! D133 D(27,30,31,12) 69.6376 -DE/DX = 0.0 ! ! D134 D(27,30,31,32) -50.2584 -DE/DX = 0.0 ! ! D135 D(27,30,31,56) -170.5261 -DE/DX = 0.0 ! ! D136 D(55,30,31,12) -49.3326 -DE/DX = 0.0 ! ! D137 D(55,30,31,32) -169.2286 -DE/DX = 0.0 ! ! D138 D(55,30,31,56) 70.5037 -DE/DX = 0.0 ! ! D139 D(12,31,32,15) -72.1514 -DE/DX = 0.0 ! ! D140 D(12,31,32,33) 158.0696 -DE/DX = 0.0 ! ! D141 D(12,31,32,57) 42.1686 -DE/DX = 0.0 ! ! D142 D(30,31,32,15) 44.4495 -DE/DX = 0.0 ! ! D143 D(30,31,32,33) -85.3296 -DE/DX = 0.0 ! ! D144 D(30,31,32,57) 158.7695 -DE/DX = 0.0 ! ! D145 D(56,31,32,15) 165.52 -DE/DX = 0.0 ! ! D146 D(56,31,32,33) 35.7409 -DE/DX = 0.0 ! ! D147 D(56,31,32,57) -80.16 -DE/DX = 0.0 ! ! D148 D(15,32,33,13) 14.3691 -DE/DX = 0.0 ! ! D149 D(15,32,33,18) -170.316 -DE/DX = 0.0 ! ! D150 D(31,32,33,13) 144.8053 -DE/DX = 0.0 ! ! D151 D(31,32,33,18) -39.8797 -DE/DX = 0.0 ! ! D152 D(57,32,33,13) -97.7167 -DE/DX = 0.0 ! ! D153 D(57,32,33,18) 77.5983 -DE/DX = 0.0 ! ! D154 D(20,35,37,36) 179.9437 -DE/DX = 0.0 ! ! D155 D(20,35,37,59) -0.531 -DE/DX = 0.0 ! ! D156 D(22,35,37,36) -0.1696 -DE/DX = 0.0 ! ! D157 D(22,35,37,59) 179.3557 -DE/DX = 0.0 ! ! D158 D(21,36,37,35) -1.0868 -DE/DX = 0.0 ! ! D159 D(21,36,37,59) 179.4033 -DE/DX = 0.0 ! ! D160 D(58,36,37,35) 179.3388 -DE/DX = 0.0 ! ! D161 D(58,36,37,59) -0.1711 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.511544 -0.502426 0.288738 2 15 0 2.273300 -2.177087 -1.319519 3 8 0 1.246052 -0.905996 -1.113449 4 8 0 -0.917390 -0.094593 -0.287393 5 8 0 3.500729 -1.883771 -0.319402 6 8 0 0.368843 -1.884130 1.075004 7 8 0 2.800894 -1.950193 -2.788766 8 8 0 4.345045 0.211127 -2.218359 9 8 0 -5.049329 3.122411 -1.769110 10 8 0 -3.027167 3.767196 -0.200855 11 8 0 4.010854 2.036456 0.986391 12 8 0 6.640280 1.385166 -1.363876 13 8 0 5.643307 -0.804069 2.853395 14 8 0 -3.721709 0.351656 -0.875069 15 8 0 5.463166 -0.956506 0.199444 16 8 0 1.224768 0.561118 1.039653 17 8 0 1.601688 -3.453318 -1.002294 18 8 0 6.666124 1.192061 2.820485 19 8 0 -5.141618 0.615100 1.778590 20 8 0 -8.357165 -2.630622 1.699635 21 7 0 -5.972288 -0.007985 -0.281940 22 7 0 -6.751729 -1.002078 1.681330 23 6 0 -1.763992 0.836871 0.434496 24 6 0 4.079956 -0.644461 0.070239 25 6 0 -5.036181 0.862279 -1.005962 26 6 0 -2.800717 1.384740 -0.521654 27 6 0 3.884607 0.522657 -0.904422 28 6 0 -5.010899 2.349631 -0.584553 29 6 0 -3.635352 2.512595 0.107414 30 6 0 4.577590 1.747204 -0.278089 31 6 0 6.067053 1.447770 -0.047932 32 6 0 6.278696 0.116054 0.696253 33 6 0 6.194656 0.253397 2.231237 34 6 0 -5.894132 -0.084000 1.113538 35 6 0 -7.665331 -1.872974 1.042563 36 6 0 -6.819602 -0.842476 -0.989026 37 6 0 -7.647581 -1.733879 -0.405760 38 1 0 0.493031 -2.680067 0.502916 39 1 0 3.448101 -1.190665 -2.819368 40 1 0 5.320083 0.308530 -2.221234 41 1 0 -4.384788 3.827267 -1.642866 42 1 0 -3.241696 4.393168 0.507672 43 1 0 3.052322 1.848719 0.975055 44 1 0 7.602552 1.290594 -1.287330 45 1 0 5.411961 -1.467833 2.173325 46 1 0 -6.709276 -1.062327 2.692937 47 1 0 -1.149475 1.653374 0.825507 48 1 0 -2.259148 0.308347 1.254499 49 1 0 3.655524 -0.380685 1.042401 50 1 0 -5.352122 0.824747 -2.052845 51 1 0 -2.304593 1.770398 -1.423063 52 1 0 2.823463 0.745872 -0.998237 53 1 0 -5.847797 2.600771 0.078454 54 1 0 -3.737129 2.370507 1.183869 55 1 0 4.500964 2.595559 -0.972642 56 1 0 6.516684 2.249118 0.546734 57 1 0 7.303367 -0.221725 0.494775 58 1 0 -6.774521 -0.721798 -2.065814 59 1 0 -8.303638 -2.363932 -0.991000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1902865 0.0364093 0.0348994 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.28156 -77.27876 -19.21946 -19.21438 -19.20917 Alpha occ. eigenvalues -- -19.20632 -19.20557 -19.20269 -19.20251 -19.20232 Alpha occ. eigenvalues -- -19.19630 -19.19578 -19.17800 -19.17167 -19.15940 Alpha occ. eigenvalues -- -19.14747 -19.14706 -19.14445 -19.14263 -19.13203 Alpha occ. eigenvalues -- -14.41924 -14.39819 -10.35330 -10.33367 -10.33345 Alpha occ. eigenvalues -- -10.31256 -10.30400 -10.28864 -10.27996 -10.27469 Alpha occ. eigenvalues -- -10.27448 -10.27314 -10.26937 -10.26726 -10.26402 Alpha occ. eigenvalues -- -10.26156 -10.21223 -6.72572 -6.72278 -4.89057 Alpha occ. eigenvalues -- -4.88962 -4.88790 -4.88700 -4.88614 -4.88439 Alpha occ. eigenvalues -- -1.14447 -1.12460 -1.11144 -1.09762 -1.09221 Alpha occ. eigenvalues -- -1.07957 -1.07684 -1.06451 -1.06099 -1.05748 Alpha occ. eigenvalues -- -1.05046 -1.04930 -1.04886 -1.04595 -1.03195 Alpha occ. eigenvalues -- -1.03029 -0.99827 -0.99113 -0.98863 -0.93917 Alpha occ. eigenvalues -- -0.81830 -0.81303 -0.80509 -0.80367 -0.77672 Alpha occ. eigenvalues -- -0.72982 -0.71581 -0.70707 -0.69988 -0.67217 Alpha occ. eigenvalues -- -0.65754 -0.63423 -0.63204 -0.62536 -0.61835 Alpha occ. eigenvalues -- -0.61414 -0.59815 -0.59150 -0.58871 -0.58483 Alpha occ. eigenvalues -- -0.56651 -0.56546 -0.56156 -0.54892 -0.54354 Alpha occ. eigenvalues -- -0.53221 -0.53214 -0.52383 -0.51914 -0.51539 Alpha occ. eigenvalues -- -0.50566 -0.49918 -0.49526 -0.49331 -0.48315 Alpha occ. eigenvalues -- -0.47972 -0.47649 -0.47276 -0.46465 -0.45677 Alpha occ. eigenvalues -- -0.45418 -0.45287 -0.44885 -0.44683 -0.43950 Alpha occ. eigenvalues -- -0.43511 -0.43148 -0.43063 -0.42725 -0.42298 Alpha occ. eigenvalues -- -0.41146 -0.41052 -0.40891 -0.40687 -0.40086 Alpha occ. eigenvalues -- -0.39421 -0.39212 -0.38859 -0.38638 -0.38112 Alpha occ. eigenvalues -- -0.37784 -0.37551 -0.36830 -0.36587 -0.35952 Alpha occ. eigenvalues -- -0.35723 -0.35166 -0.34640 -0.33901 -0.33308 Alpha occ. eigenvalues -- -0.32879 -0.32502 -0.32295 -0.31965 -0.31622 Alpha occ. eigenvalues -- -0.31432 -0.31375 -0.30962 -0.29591 -0.29107 Alpha occ. eigenvalues -- -0.28884 -0.28611 -0.27227 -0.26941 -0.25474 Alpha virt. eigenvalues -- -0.04683 -0.00710 -0.00501 0.01628 0.02236 Alpha virt. eigenvalues -- 0.02689 0.04446 0.05385 0.05906 0.06575 Alpha virt. eigenvalues -- 0.07773 0.08427 0.08594 0.08928 0.09019 Alpha virt. eigenvalues -- 0.09736 0.10633 0.11018 0.11175 0.11359 Alpha virt. eigenvalues -- 0.11612 0.11778 0.12501 0.12790 0.12973 Alpha virt. eigenvalues -- 0.13122 0.13718 0.14073 0.14616 0.14833 Alpha virt. eigenvalues -- 0.15358 0.15632 0.16039 0.16556 0.16943 Alpha virt. eigenvalues -- 0.17444 0.17717 0.18555 0.18678 0.19412 Alpha virt. eigenvalues -- 0.20174 0.20669 0.20931 0.21413 0.21838 Alpha virt. eigenvalues -- 0.21883 0.22296 0.22675 0.23043 0.24525 Alpha virt. eigenvalues -- 0.25002 0.25682 0.26179 0.26865 0.27374 Alpha virt. eigenvalues -- 0.27871 0.27946 0.30042 0.30123 0.30925 Alpha virt. eigenvalues -- 0.31672 0.33103 0.33489 0.34069 0.35663 Alpha virt. eigenvalues -- 0.36150 0.38034 0.38937 0.39865 0.41254 Alpha virt. eigenvalues -- 0.42142 0.43406 0.46095 0.46756 0.48857 Alpha virt. eigenvalues -- 0.49283 0.50472 0.50703 0.51547 0.51995 Alpha virt. eigenvalues -- 0.52938 0.53575 0.54325 0.54597 0.54955 Alpha virt. eigenvalues -- 0.55276 0.55951 0.56108 0.56357 0.57101 Alpha virt. eigenvalues -- 0.57396 0.57728 0.58280 0.58714 0.58801 Alpha virt. eigenvalues -- 0.59856 0.60309 0.60648 0.61369 0.62190 Alpha virt. eigenvalues -- 0.62544 0.62743 0.63398 0.64368 0.64874 Alpha virt. eigenvalues -- 0.65140 0.65679 0.66281 0.67386 0.68058 Alpha virt. eigenvalues -- 0.68543 0.69578 0.70470 0.71219 0.72306 Alpha virt. eigenvalues -- 0.73199 0.73559 0.74899 0.75268 0.75728 Alpha virt. eigenvalues -- 0.75861 0.76367 0.77167 0.77352 0.78263 Alpha virt. eigenvalues -- 0.78577 0.79337 0.79782 0.80585 0.80669 Alpha virt. eigenvalues -- 0.81371 0.82044 0.82232 0.82673 0.83148 Alpha virt. eigenvalues -- 0.83510 0.84279 0.84670 0.85147 0.85674 Alpha virt. eigenvalues -- 0.86204 0.87004 0.87248 0.87408 0.88221 Alpha virt. eigenvalues -- 0.88476 0.88731 0.89557 0.89994 0.90726 Alpha virt. eigenvalues -- 0.91108 0.92206 0.92542 0.92852 0.93900 Alpha virt. eigenvalues -- 0.94045 0.94718 0.95279 0.95655 0.96351 Alpha virt. eigenvalues -- 0.97178 0.98157 0.98566 0.98772 0.99310 Alpha virt. eigenvalues -- 1.00190 1.00242 1.00468 1.01640 1.02206 Alpha virt. eigenvalues -- 1.02439 1.02899 1.03490 1.03754 1.04230 Alpha virt. eigenvalues -- 1.04967 1.05330 1.05829 1.06594 1.06797 Alpha virt. eigenvalues -- 1.07349 1.07637 1.08860 1.09614 1.10199 Alpha virt. eigenvalues -- 1.10552 1.11535 1.11704 1.11869 1.12231 Alpha virt. eigenvalues -- 1.13364 1.13888 1.14500 1.15172 1.16058 Alpha virt. eigenvalues -- 1.16204 1.17056 1.17596 1.19796 1.20526 Alpha virt. eigenvalues -- 1.21047 1.21259 1.21957 1.22688 1.23145 Alpha virt. eigenvalues -- 1.24252 1.25214 1.25725 1.26707 1.28515 Alpha virt. eigenvalues -- 1.29173 1.29880 1.30879 1.31663 1.32369 Alpha virt. eigenvalues -- 1.33502 1.33775 1.33960 1.35671 1.36610 Alpha virt. eigenvalues -- 1.36915 1.38116 1.38276 1.38774 1.39417 Alpha virt. eigenvalues -- 1.39751 1.40108 1.40953 1.41840 1.42253 Alpha virt. eigenvalues -- 1.43807 1.45054 1.45123 1.45979 1.47751 Alpha virt. eigenvalues -- 1.49663 1.49888 1.50398 1.51669 1.53223 Alpha virt. eigenvalues -- 1.53629 1.53769 1.55441 1.56117 1.56422 Alpha virt. eigenvalues -- 1.56490 1.57725 1.59646 1.61094 1.61716 Alpha virt. eigenvalues -- 1.63290 1.63786 1.64839 1.65335 1.67243 Alpha virt. eigenvalues -- 1.67493 1.68020 1.68876 1.69587 1.70621 Alpha virt. eigenvalues -- 1.70932 1.71208 1.72071 1.72759 1.72873 Alpha virt. eigenvalues -- 1.73128 1.74429 1.74707 1.74939 1.75952 Alpha virt. eigenvalues -- 1.76485 1.76714 1.77089 1.77611 1.77885 Alpha virt. eigenvalues -- 1.78289 1.78598 1.79045 1.79725 1.79860 Alpha virt. eigenvalues -- 1.80599 1.81283 1.81524 1.81949 1.82385 Alpha virt. eigenvalues -- 1.82467 1.82907 1.83836 1.84148 1.85201 Alpha virt. eigenvalues -- 1.85969 1.86180 1.86511 1.87962 1.88175 Alpha virt. eigenvalues -- 1.88661 1.89752 1.90503 1.90765 1.91616 Alpha virt. eigenvalues -- 1.92030 1.93085 1.94234 1.94573 1.95728 Alpha virt. eigenvalues -- 1.96018 1.96655 1.97373 1.97665 1.98619 Alpha virt. eigenvalues -- 1.99727 2.00168 2.00541 2.01255 2.02149 Alpha virt. eigenvalues -- 2.02600 2.03121 2.03581 2.04673 2.04954 Alpha virt. eigenvalues -- 2.05782 2.06967 2.07764 2.08992 2.09637 Alpha virt. eigenvalues -- 2.10155 2.11477 2.12547 2.12705 2.13259 Alpha virt. eigenvalues -- 2.13988 2.15461 2.15926 2.16605 2.17520 Alpha virt. eigenvalues -- 2.18321 2.19374 2.19974 2.20255 2.21290 Alpha virt. eigenvalues -- 2.21584 2.23687 2.24557 2.25477 2.25984 Alpha virt. eigenvalues -- 2.28008 2.30287 2.30579 2.31154 2.32501 Alpha virt. eigenvalues -- 2.33171 2.35023 2.35452 2.37748 2.38540 Alpha virt. eigenvalues -- 2.39456 2.39920 2.40438 2.42389 2.43004 Alpha virt. eigenvalues -- 2.43889 2.45062 2.46174 2.46928 2.47283 Alpha virt. eigenvalues -- 2.47950 2.48725 2.48889 2.49780 2.50057 Alpha virt. eigenvalues -- 2.51794 2.52899 2.53863 2.55720 2.57598 Alpha virt. eigenvalues -- 2.58367 2.59131 2.61141 2.62333 2.62616 Alpha virt. eigenvalues -- 2.62639 2.62971 2.63716 2.64000 2.65521 Alpha virt. eigenvalues -- 2.67091 2.68201 2.68413 2.69615 2.70350 Alpha virt. eigenvalues -- 2.72938 2.73938 2.74417 2.76327 2.77608 Alpha virt. eigenvalues -- 2.77903 2.80010 2.82232 2.83050 2.83463 Alpha virt. eigenvalues -- 2.85385 2.86149 2.86996 2.88227 2.90898 Alpha virt. eigenvalues -- 2.92403 2.92978 2.94426 2.96774 2.97680 Alpha virt. eigenvalues -- 2.98610 3.00428 3.00872 3.02854 3.04146 Alpha virt. eigenvalues -- 3.05348 3.07150 3.12333 3.23181 3.38425 Alpha virt. eigenvalues -- 3.47812 3.49664 3.73027 3.75340 3.76761 Alpha virt. eigenvalues -- 3.78704 3.82430 3.83268 3.88297 3.90226 Alpha virt. eigenvalues -- 3.94003 3.94880 3.97062 3.98315 4.02643 Alpha virt. eigenvalues -- 4.04578 4.05488 4.08014 4.12737 4.15734 Alpha virt. eigenvalues -- 4.20927 4.22488 4.27373 4.29435 4.34055 Alpha virt. eigenvalues -- 4.35573 4.38793 4.42838 4.48727 4.54699 Alpha virt. eigenvalues -- 4.57873 4.63218 4.66503 4.68726 4.70309 Alpha virt. eigenvalues -- 4.70892 4.76098 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 1.241071 2 P 1.279567 3 O -0.637673 4 O -0.493114 5 O -0.567268 6 O -0.650114 7 O -0.640533 8 O -0.670021 9 O -0.651397 10 O -0.635148 11 O -0.643173 12 O -0.647663 13 O -0.571507 14 O -0.493741 15 O -0.519175 16 O -0.589629 17 O -0.552454 18 O -0.445151 19 O -0.531814 20 O -0.495933 21 N -0.498136 22 N -0.704973 23 C -0.067644 24 C 0.362520 25 C 0.254616 26 C 0.151756 27 C -0.006746 28 C 0.084324 29 C 0.042336 30 C 0.115829 31 C 0.088707 32 C -0.007301 33 C 0.618138 34 C 0.815269 35 C 0.625886 36 C 0.110119 37 C -0.255043 38 H 0.468279 39 H 0.473991 40 H 0.443787 41 H 0.412617 42 H 0.413712 43 H 0.437489 44 H 0.414535 45 H 0.437787 46 H 0.358132 47 H 0.182743 48 H 0.191228 49 H 0.186148 50 H 0.172309 51 H 0.165617 52 H 0.196856 53 H 0.148454 54 H 0.184644 55 H 0.160955 56 H 0.195451 57 H 0.182643 58 H 0.187575 59 H 0.170261 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 1.241071 2 P 1.279567 3 O -0.637673 4 O -0.493114 5 O -0.567268 6 O -0.181835 7 O -0.166542 8 O -0.226234 9 O -0.238780 10 O -0.221436 11 O -0.205684 12 O -0.233129 13 O -0.133719 14 O -0.493741 15 O -0.519175 16 O -0.589629 17 O -0.552454 18 O -0.445151 19 O -0.531814 20 O -0.495933 21 N -0.498136 22 N -0.346841 23 C 0.306327 24 C 0.548668 25 C 0.426925 26 C 0.317374 27 C 0.190111 28 C 0.232778 29 C 0.226980 30 C 0.276784 31 C 0.284158 32 C 0.175342 33 C 0.618138 34 C 0.815269 35 C 0.625886 36 C 0.297695 37 C -0.084783 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 47 H 0.000000 48 H 0.000000 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 H 0.000000 55 H 0.000000 56 H 0.000000 57 H 0.000000 58 H 0.000000 59 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 29402.6650 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4892 Y= 5.4191 Z= -3.7939 Tot= 6.7807 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C15H22N2O18P2\MILO\22-Oct-2006 \0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\UDPglucuronate_3467\\0,1\P,0.02 05375126,-0.1143762947,0.7641824474\P,0.6979628831,1.9327615843,2.7250 70712\O,0.2572709805,1.4371332684,1.2172511699\O,0.6774378395,-0.05283 05809,-0.6866103259\O,-0.4913971647,1.433675089,3.6890127677\O,0.97810 19938,-0.958940351,1.7220258609\O,0.5827816742,3.5019807579,2.61189120 15\O,-2.1311311643,3.5942467607,2.5268127851\O,0.9513370692,0.03855934 7,-6.1211429528\O,-1.1135120654,-0.7024408558,-4.6543006974\O,-4.15238 48675,0.5525941331,1.9129589377\O,-4.5864897032,3.6390939619,3.6869057 347\O,-3.3639090863,-0.7506568923,5.3624555899\O,2.1055607602,-0.45578 6674,-3.1779554523\O,-2.4785341787,1.6671887846,4.6774156128\O,-1.4052 851234,-0.5257459972,0.802840472\O,1.9978031139,1.3487326708,3.1120900 731\O,-5.4965999582,-0.2808411117,4.8499353604\O,2.0626966724,-3.42351 90699,-3.7420262914\O,6.4644049697,-4.601659302,-4.0850147447\N,3.5422 336162,-1.807168378,-4.464807416\N,4.2749295193,-3.9590176414,-3.93294 20883\C,0.2663982754,-0.983480363,-1.7212217178\C,-1.8855074375,1.3217 760396,3.4298801241\C,2.5051856478,-0.767395513,-4.5004164931\C,0.6820 386628,-0.4239377123,-3.0641056393\C,-2.4335201712,2.2165782315,2.3121 588268\C,1.2323116354,-1.0906781092,-5.3163345441\C,0.1349915015,-1.25 51700756,-4.2363640433\C,-3.9412977128,1.9217228123,2.2039830387\C,-4. 6309644353,2.2099210626,3.5465308115\C,-3.9072634144,1.52977444,4.7237 002535\C,-4.3482380194,0.0681524474,4.9502089383\C,3.2073656795,-3.090 8380925,-4.0183753313\C,5.6396869617,-3.7140803943,-4.213288457\C,4.85 73635247,-1.473692597,-4.735943894\C,5.8831988018,-2.3449744825,-4.641 7179162\H,1.6658867688,-0.4134423461,2.1754655711\H,-0.3739216501,3.78 71606525,2.6025974407\H,-2.7717212176,3.9391668693,3.1832179915\H,-0.0 122076954,0.1804771856,-6.0448848444\H,-1.651185445,-1.414288038,-5.03 38474949\H,-3.4477979034,0.2228982205,1.3221831951\H,-5.0906858588,3.8 970632889,4.4743119858\H,-2.5453097581,-0.2216859402,5.4442125439\H,4. 044407575,-4.8947151597,-3.6165407649\H,-0.8207766633,-1.1022810815,-1 .6875137973\H,0.7586884278,-1.9458468035,-1.5526321962\H,-2.086432315, 0.2748199193,3.1883613192\H,2.9790168067,0.1023888186,-4.9653364895\H, 0.3202616276,0.6090095513,-3.1618207148\H,-1.9673603106,1.9459369363,1 .3665898913\H,1.3577235562,-1.9915200615,-5.9293615298\H,0.0354131632, -2.3051009841,-3.9588171284\H,-4.3810435746,2.5817724342,1.4431025231\ H,-5.6615609448,1.8424789158,3.5180417415\H,-4.1897169552,2.0596194397 ,5.6424615756\H,5.0065221676,-0.4440137954,-5.0418554201\H,6.898441221 9,-2.0507129016,-4.8710108102\\Version=IA64L-G03RevC.02\State=1-A\HF=- 2731.2231426\RMSD=4.399e-09\RMSF=3.680e-05\Dipole=-1.6200192,1.6918252 ,-1.2767646\PG=C01 [X(C15H22N2O18P2)]\\@ I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726) Job cpu time: 0 days 6 hours 14 minutes 5.6 seconds. File lengths (MBytes): RWF= 242 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 03 at Sun Oct 22 14:06:52 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-11060.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 26749. 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-Oct-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 ------------------------------------------------- ------------------- UDPglucuronate_3467 ------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 P,0,0.0205375126,-0.1143762947,0.7641824474 P,0,0.6979628831,1.9327615843,2.725070712 O,0,0.2572709805,1.4371332684,1.2172511699 O,0,0.6774378395,-0.0528305809,-0.6866103259 O,0,-0.4913971647,1.433675089,3.6890127677 O,0,0.9781019938,-0.958940351,1.7220258609 O,0,0.5827816742,3.5019807579,2.6118912015 O,0,-2.1311311643,3.5942467607,2.5268127851 O,0,0.9513370692,0.038559347,-6.1211429528 O,0,-1.1135120654,-0.7024408558,-4.6543006974 O,0,-4.1523848675,0.5525941331,1.9129589377 O,0,-4.5864897032,3.6390939619,3.6869057347 O,0,-3.3639090863,-0.7506568923,5.3624555899 O,0,2.1055607602,-0.455786674,-3.1779554523 O,0,-2.4785341787,1.6671887846,4.6774156128 O,0,-1.4052851234,-0.5257459972,0.802840472 O,0,1.9978031139,1.3487326708,3.1120900731 O,0,-5.4965999582,-0.2808411117,4.8499353604 O,0,2.0626966724,-3.4235190699,-3.7420262914 O,0,6.4644049697,-4.601659302,-4.0850147447 N,0,3.5422336162,-1.807168378,-4.464807416 N,0,4.2749295193,-3.9590176414,-3.9329420883 C,0,0.2663982754,-0.983480363,-1.7212217178 C,0,-1.8855074375,1.3217760396,3.4298801241 C,0,2.5051856478,-0.767395513,-4.5004164931 C,0,0.6820386628,-0.4239377123,-3.0641056393 C,0,-2.4335201712,2.2165782315,2.3121588268 C,0,1.2323116354,-1.0906781092,-5.3163345441 C,0,0.1349915015,-1.2551700756,-4.2363640433 C,0,-3.9412977128,1.9217228123,2.2039830387 C,0,-4.6309644353,2.2099210626,3.5465308115 C,0,-3.9072634144,1.52977444,4.7237002535 C,0,-4.3482380194,0.0681524474,4.9502089383 C,0,3.2073656795,-3.0908380925,-4.0183753313 C,0,5.6396869617,-3.7140803943,-4.213288457 C,0,4.8573635247,-1.473692597,-4.735943894 C,0,5.8831988018,-2.3449744825,-4.6417179162 H,0,1.6658867688,-0.4134423461,2.1754655711 H,0,-0.3739216501,3.7871606525,2.6025974407 H,0,-2.7717212176,3.9391668693,3.1832179915 H,0,-0.0122076954,0.1804771856,-6.0448848444 H,0,-1.651185445,-1.414288038,-5.0338474949 H,0,-3.4477979034,0.2228982205,1.3221831951 H,0,-5.0906858588,3.8970632889,4.4743119858 H,0,-2.5453097581,-0.2216859402,5.4442125439 H,0,4.044407575,-4.8947151597,-3.6165407649 H,0,-0.8207766633,-1.1022810815,-1.6875137973 H,0,0.7586884278,-1.9458468035,-1.5526321962 H,0,-2.086432315,0.2748199193,3.1883613192 H,0,2.9790168067,0.1023888186,-4.9653364895 H,0,0.3202616276,0.6090095513,-3.1618207148 H,0,-1.9673603106,1.9459369363,1.3665898913 H,0,1.3577235562,-1.9915200615,-5.9293615298 H,0,0.0354131632,-2.3051009841,-3.9588171284 H,0,-4.3810435746,2.5817724342,1.4431025231 H,0,-5.6615609448,1.8424789158,3.5180417415 H,0,-4.1897169552,2.0596194397,5.6424615756 H,0,5.0065221676,-0.4440137954,-5.0418554201 H,0,6.8984412219,-2.0507129016,-4.8710108102 Recover connectivity data from disk. Framework group C1[X(C15H22N2O18P2)] Deg. of freedom 171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.511544 -0.502426 0.288738 2 15 0 2.273300 -2.177087 -1.319519 3 8 0 1.246052 -0.905996 -1.113449 4 8 0 -0.917390 -0.094593 -0.287393 5 8 0 3.500729 -1.883771 -0.319402 6 8 0 0.368843 -1.884130 1.075004 7 8 0 2.800894 -1.950193 -2.788766 8 8 0 4.345045 0.211127 -2.218359 9 8 0 -5.049329 3.122411 -1.769110 10 8 0 -3.027167 3.767196 -0.200855 11 8 0 4.010854 2.036456 0.986391 12 8 0 6.640280 1.385166 -1.363876 13 8 0 5.643307 -0.804069 2.853395 14 8 0 -3.721709 0.351656 -0.875069 15 8 0 5.463166 -0.956506 0.199444 16 8 0 1.224768 0.561118 1.039653 17 8 0 1.601688 -3.453318 -1.002294 18 8 0 6.666124 1.192061 2.820485 19 8 0 -5.141618 0.615100 1.778590 20 8 0 -8.357165 -2.630622 1.699635 21 7 0 -5.972288 -0.007985 -0.281940 22 7 0 -6.751729 -1.002078 1.681330 23 6 0 -1.763992 0.836871 0.434496 24 6 0 4.079956 -0.644461 0.070239 25 6 0 -5.036181 0.862279 -1.005962 26 6 0 -2.800717 1.384740 -0.521654 27 6 0 3.884607 0.522657 -0.904422 28 6 0 -5.010899 2.349631 -0.584553 29 6 0 -3.635352 2.512595 0.107414 30 6 0 4.577590 1.747204 -0.278089 31 6 0 6.067053 1.447770 -0.047932 32 6 0 6.278696 0.116054 0.696253 33 6 0 6.194656 0.253397 2.231237 34 6 0 -5.894132 -0.084000 1.113538 35 6 0 -7.665331 -1.872974 1.042563 36 6 0 -6.819602 -0.842476 -0.989026 37 6 0 -7.647581 -1.733879 -0.405760 38 1 0 0.493031 -2.680067 0.502916 39 1 0 3.448101 -1.190665 -2.819368 40 1 0 5.320083 0.308530 -2.221234 41 1 0 -4.384788 3.827267 -1.642866 42 1 0 -3.241696 4.393168 0.507672 43 1 0 3.052322 1.848719 0.975055 44 1 0 7.602552 1.290594 -1.287330 45 1 0 5.411961 -1.467833 2.173325 46 1 0 -6.709276 -1.062327 2.692937 47 1 0 -1.149475 1.653374 0.825507 48 1 0 -2.259148 0.308347 1.254499 49 1 0 3.655524 -0.380685 1.042401 50 1 0 -5.352122 0.824747 -2.052845 51 1 0 -2.304593 1.770398 -1.423063 52 1 0 2.823463 0.745872 -0.998237 53 1 0 -5.847797 2.600771 0.078454 54 1 0 -3.737129 2.370507 1.183869 55 1 0 4.500964 2.595559 -0.972642 56 1 0 6.516684 2.249118 0.546734 57 1 0 7.303367 -0.221725 0.494775 58 1 0 -6.774521 -0.721798 -2.065814 59 1 0 -8.303638 -2.363932 -0.991000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1902865 0.0364093 0.0348994 463 basis functions, 723 primitive gaussians, 463 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5028.6532412757 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) SCF Done: E(RPBE+HF-PBE) = -2714.53058063 A.U. after 13 cycles Convg = 0.2741D-08 -V/T = 2.0087 S**2 = 0.0000 NROrb= 463 NOA= 150 NOB= 150 NVA= 313 NVB= 313 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. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 P Isotropic = 449.8829 Anisotropy = 216.1904 XX= 471.5421 YX= 91.3185 ZX= 66.3167 XY= 75.1363 YY= 475.2692 ZY= 45.6909 XZ= 60.8642 YZ= 66.2123 ZZ= 402.8375 Eigenvalues: 364.2132 391.4257 594.0099 2 P Isotropic = 448.9059 Anisotropy = 253.4904 XX= 414.2792 YX= 91.5231 ZX= -44.6220 XY= 117.2371 YY= 524.8554 ZY= -72.5901 XZ= -49.3057 YZ= -56.8776 ZZ= 407.5831 Eigenvalues: 349.9315 378.8867 617.8995 3 O Isotropic = 190.4526 Anisotropy = 82.6207 XX= 187.6696 YX= -21.4091 ZX= -24.7139 XY= -39.0173 YY= 196.4984 ZY= 28.5846 XZ= -34.3630 YZ= 16.4349 ZZ= 187.1899 Eigenvalues: 156.2696 169.5551 245.5331 4 O Isotropic = 258.7310 Anisotropy = 122.7594 XX= 309.6498 YX= -14.1665 ZX= 39.6167 XY= 9.4161 YY= 212.8503 ZY= -27.2985 XZ= 58.8809 YZ= -30.7420 ZZ= 253.6931 Eigenvalues: 193.0818 242.5406 340.5706 5 O Isotropic = 243.6844 Anisotropy = 131.2644 XX= 311.1685 YX= 2.4186 ZX= 55.1285 XY= -25.9709 YY= 199.7500 ZY= -11.3946 XZ= 36.5877 YZ= 10.4567 ZZ= 220.1347 Eigenvalues: 195.7021 204.1571 331.1940 6 O Isotropic = 252.9972 Anisotropy = 91.7515 XX= 238.6382 YX= 14.2758 ZX= -13.0122 XY= 12.9504 YY= 286.5665 ZY= -38.7627 XZ= -7.5936 YZ= -46.6465 ZZ= 233.7870 Eigenvalues: 209.7606 235.0663 314.1649 7 O Isotropic = 252.8077 Anisotropy = 94.4500 XX= 230.0700 YX= 0.0802 ZX= -27.3386 XY= -4.3047 YY= 224.0088 ZY= -15.3140 XZ= -28.4402 YZ= -15.4504 ZZ= 304.3443 Eigenvalues: 214.5060 228.1427 315.7743 8 O Isotropic = 325.9368 Anisotropy = 50.2187 XX= 338.3147 YX= 21.1266 ZX= -7.1616 XY= 24.8392 YY= 318.0560 ZY= 31.3530 XZ= 8.1531 YZ= 17.3612 ZZ= 321.4398 Eigenvalues: 289.2257 329.1688 359.4159 9 O Isotropic = 318.8207 Anisotropy = 66.2688 XX= 302.4642 YX= 22.2494 ZX= -1.3079 XY= 22.6900 YY= 334.2403 ZY= 28.6054 XZ= 28.3685 YZ= 18.6643 ZZ= 319.7576 Eigenvalues: 290.7479 302.7143 362.9999 10 O Isotropic = 328.1864 Anisotropy = 77.6502 XX= 294.7134 YX= -35.0361 ZX= -19.3987 XY= 0.7659 YY= 350.8833 ZY= 17.0475 XZ= -13.5099 YZ= 38.5949 ZZ= 338.9626 Eigenvalues: 288.0068 316.5993 379.9532 11 O Isotropic = 313.6372 Anisotropy = 79.7210 XX= 363.5472 YX= 11.1974 ZX= -6.2019 XY= 4.3932 YY= 301.6258 ZY= 30.4666 XZ= 27.8754 YZ= 18.1557 ZZ= 275.7387 Eigenvalues: 260.8616 313.2656 366.7845 12 O Isotropic = 307.2534 Anisotropy = 102.8805 XX= 368.6058 YX= -22.4397 ZX= -30.3289 XY= -29.8021 YY= 272.7636 ZY= -11.4881 XZ= 5.8462 YZ= -25.7188 ZZ= 280.3908 Eigenvalues: 250.8750 295.0448 375.8404 13 O Isotropic = 171.2532 Anisotropy = 191.2713 XX= 260.0987 YX= -87.2836 ZX= -70.6843 XY= -66.8840 YY= 137.2160 ZY= -175.7849 XZ= -32.7712 YZ= -90.1974 ZZ= 116.4451 Eigenvalues: -34.4102 249.4024 298.7675 14 O Isotropic = 268.2088 Anisotropy = 77.0253 XX= 301.0538 YX= -14.6926 ZX= 5.0672 XY= -14.2769 YY= 308.1830 ZY= 14.2122 XZ= -3.8063 YZ= -17.5855 ZZ= 195.3896 Eigenvalues: 195.3628 289.7046 319.5590 15 O Isotropic = 299.4242 Anisotropy = 61.6143 XX= 294.2171 YX= 4.2518 ZX= 4.2226 XY= -0.9743 YY= 329.3247 ZY= 18.7816 XZ= -1.6708 YZ= 35.1952 ZZ= 274.7309 Eigenvalues: 263.6315 294.1408 340.5004 16 O Isotropic = 221.7428 Anisotropy = 55.0150 XX= 214.9037 YX= 24.4424 ZX= 2.6872 XY= 38.6570 YY= 228.8319 ZY= 17.7683 XZ= 0.7594 YZ= 11.1939 ZZ= 221.4926 Eigenvalues: 187.6655 219.1433 258.4194 17 O Isotropic = 217.0897 Anisotropy = 71.8372 XX= 208.0134 YX= 19.1693 ZX= -2.9984 XY= 22.2192 YY= 257.4617 ZY= -6.5114 XZ= 9.9390 YZ= 3.1813 ZZ= 185.7941 Eigenvalues: 184.8544 201.4336 264.9812 18 O Isotropic = -60.8776 Anisotropy = 621.3061 XX= 211.8723 YX= -278.5883 ZX= 18.6138 XY= -289.3291 YY= -220.3927 ZY= -20.4639 XZ= -8.1079 YZ= -46.6983 ZZ= -174.1124 Eigenvalues: -365.1596 -170.7997 353.3264 19 O Isotropic = 39.4786 Anisotropy = 423.3409 XX= 81.4101 YX= -232.3546 ZX= -73.1507 XY= -216.8308 YY= 106.2211 ZY= -16.0642 XZ= -43.1412 YZ= -1.0081 ZZ= -69.1953 Eigenvalues: -157.9196 -45.3504 321.7059 20 O Isotropic = -71.5446 Anisotropy = 612.9799 XX= 3.7493 YX= -343.2419 ZX= 58.0699 XY= -338.4595 YY= -15.3047 ZY= 103.7100 XZ= 30.1340 YZ= 77.8115 ZZ= -203.0785 Eigenvalues: -394.9519 -156.7906 337.1087 21 N Isotropic = 136.1866 Anisotropy = 104.9754 XX= 148.9400 YX= -60.7420 ZX= 11.3692 XY= -65.9240 YY= 136.0821 ZY= 8.7546 XZ= -9.8244 YZ= -6.3383 ZZ= 123.5377 Eigenvalues: 78.8079 123.5818 206.1702 22 N Isotropic = 127.6612 Anisotropy = 53.6961 XX= 159.3804 YX= -5.6175 ZX= 7.3135 XY= -4.0195 YY= 157.0230 ZY= 14.9704 XZ= 0.5736 YZ= 10.9719 ZZ= 66.5801 Eigenvalues: 64.5354 154.9896 163.4585 23 C Isotropic = 141.7124 Anisotropy = 58.7352 XX= 151.2806 YX= -28.6038 ZX= -6.9308 XY= -32.0076 YY= 139.6581 ZY= 13.9321 XZ= -10.1910 YZ= 10.9336 ZZ= 134.1984 Eigenvalues: 113.6209 130.6470 180.8692 24 C Isotropic = 118.0409 Anisotropy = 35.6810 XX= 130.0145 YX= 11.2942 ZX= 8.8094 XY= 10.2139 YY= 120.2615 ZY= 1.0087 XZ= 16.2265 YZ= 10.3247 ZZ= 103.8466 Eigenvalues: 98.7331 113.5613 141.8282 25 C Isotropic = 112.2031 Anisotropy = 21.6067 XX= 122.5096 YX= -7.1027 ZX= 3.0427 XY= -4.3147 YY= 118.5261 ZY= 0.0505 XZ= -1.5508 YZ= -1.9638 ZZ= 95.5737 Eigenvalues: 95.5238 114.4780 126.6076 26 C Isotropic = 129.4436 Anisotropy = 49.7324 XX= 139.6010 YX= 4.9743 ZX= 10.0853 XY= 22.6346 YY= 145.9998 ZY= 20.1283 XZ= -0.9252 YZ= 18.6483 ZZ= 102.7300 Eigenvalues: 95.3031 130.4291 162.5985 27 C Isotropic = 145.2206 Anisotropy = 48.1914 XX= 132.7437 YX= 2.7494 ZX= -17.3927 XY= -1.4392 YY= 137.7689 ZY= 14.2679 XZ= -22.9762 YZ= 8.3510 ZZ= 165.1493 Eigenvalues: 121.0462 137.2675 177.3482 28 C Isotropic = 138.7389 Anisotropy = 24.1684 XX= 130.3618 YX= -1.6106 ZX= 1.3080 XY= -6.4720 YY= 150.3756 ZY= -10.0815 XZ= 5.6211 YZ= -5.7354 ZZ= 135.4792 Eigenvalues: 128.6133 132.7521 154.8511 29 C Isotropic = 138.5905 Anisotropy = 44.8549 XX= 146.6344 YX= 9.3280 ZX= 4.1202 XY= 8.7170 YY= 164.7546 ZY= -3.5683 XZ= 5.6570 YZ= 1.4861 ZZ= 104.3825 Eigenvalues: 103.7527 143.5250 168.4937 30 C Isotropic = 143.7381 Anisotropy = 46.3271 XX= 136.9429 YX= -4.9963 ZX= -15.2376 XY= -3.6041 YY= 128.8005 ZY= 1.0867 XZ= -19.7078 YZ= 8.7199 ZZ= 165.4711 Eigenvalues: 126.4943 130.0973 174.6229 31 C Isotropic = 142.0216 Anisotropy = 53.3003 XX= 135.3726 YX= -4.2841 ZX= -25.6624 XY= -3.9463 YY= 125.1283 ZY= 5.2478 XZ= -17.5720 YZ= 4.3201 ZZ= 165.5638 Eigenvalues: 122.8190 125.6906 177.5551 32 C Isotropic = 132.2767 Anisotropy = 27.9628 XX= 122.8911 YX= 14.6590 ZX= 4.5786 XY= 14.6633 YY= 141.4245 ZY= -2.1559 XZ= 14.2655 YZ= 2.8444 ZZ= 132.5145 Eigenvalues: 111.5927 134.3188 150.9185 33 C Isotropic = 59.1459 Anisotropy = 77.8311 XX= 99.8110 YX= -19.7005 ZX= 34.2899 XY= -19.0799 YY= 73.6876 ZY= 50.5909 XZ= 27.4586 YZ= 37.6478 ZZ= 3.9390 Eigenvalues: -27.7318 94.1362 111.0333 34 C Isotropic = 73.6553 Anisotropy = 70.5204 XX= 100.9891 YX= -22.5679 ZX= 24.9292 XY= -20.7297 YY= 95.8061 ZY= 34.6432 XZ= 30.1352 YZ= 41.5208 ZZ= 24.1708 Eigenvalues: -3.3536 103.6507 120.6689 35 C Isotropic = 65.6359 Anisotropy = 86.6036 XX= 80.6739 YX= -38.8319 ZX= -53.0888 XY= -40.0577 YY= 86.4673 ZY= -45.1614 XZ= -41.0681 YZ= -33.0185 ZZ= 29.7666 Eigenvalues: -24.6614 98.1975 123.3717 36 C Isotropic = 78.0927 Anisotropy = 111.3568 XX= 119.5041 YX= -32.5882 ZX= -21.1267 XY= -34.7851 YY= 117.1285 ZY= -13.1617 XZ= -28.8690 YZ= -19.6148 ZZ= -2.3545 Eigenvalues: -11.4670 93.4145 152.3306 37 C Isotropic = 113.2304 Anisotropy = 93.7521 XX= 130.0531 YX= -45.0232 ZX= -30.2933 XY= -45.4950 YY= 130.4965 ZY= -24.9026 XZ= -27.2085 YZ= -20.9790 ZZ= 79.1414 Eigenvalues: 45.3320 118.6273 175.7318 38 H Isotropic = 25.6316 Anisotropy = 18.1483 XX= 20.2881 YX= -1.5553 ZX= -5.7477 XY= -1.9475 YY= 34.3922 ZY= 5.5919 XZ= -5.9076 YZ= 6.3391 ZZ= 22.2145 Eigenvalues: 14.9651 24.1993 37.7305 39 H Isotropic = 23.9275 Anisotropy = 24.2154 XX= 23.9797 YX= 14.2427 ZX= -1.8745 XY= 14.2701 YY= 27.4307 ZY= 0.8997 XZ= -2.0638 YZ= 1.7159 ZZ= 20.3722 Eigenvalues: 10.7735 20.9379 40.0711 40 H Isotropic = 27.7521 Anisotropy = 24.2251 XX= 42.2939 YX= 6.3254 ZX= -1.3009 XY= 6.7890 YY= 16.7661 ZY= 0.9414 XZ= -1.0571 YZ= 3.1818 ZZ= 24.1963 Eigenvalues: 14.6353 24.7189 43.9021 41 H Isotropic = 29.4811 Anisotropy = 17.6561 XX= 29.7174 YX= 8.4639 ZX= 5.9887 XY= 9.1244 YY= 34.4754 ZY= -4.8107 XZ= 5.3827 YZ= -1.8452 ZZ= 24.2504 Eigenvalues: 17.0377 30.1537 41.2518 42 H Isotropic = 31.9392 Anisotropy = 22.6762 XX= 24.2379 YX= -1.4603 ZX= -2.5293 XY= 0.1258 YY= 39.2997 ZY= 10.0783 XZ= -1.0236 YZ= 11.1028 ZZ= 32.2799 Eigenvalues: 23.3035 25.4574 47.0566 43 H Isotropic = 30.6143 Anisotropy = 23.4066 XX= 45.3284 YX= 3.5603 ZX= -3.4142 XY= 3.8830 YY= 23.6168 ZY= 2.2624 XZ= -2.5497 YZ= 3.2902 ZZ= 22.8976 Eigenvalues: 19.5969 26.0273 46.2187 44 H Isotropic = 31.9778 Anisotropy = 21.6800 XX= 45.9168 YX= 0.3852 ZX= -2.6747 XY= -0.7416 YY= 22.6051 ZY= -1.1916 XZ= -3.5796 YZ= -0.2104 ZZ= 27.4115 Eigenvalues: 22.4872 27.0151 46.4311 45 H Isotropic = 23.5908 Anisotropy = 8.2573 XX= 18.3971 YX= 2.2387 ZX= 1.4543 XY= 2.7095 YY= 24.0594 ZY= -2.5539 XZ= 4.1541 YZ= 0.3633 ZZ= 28.3160 Eigenvalues: 16.6890 24.9878 29.0957 46 H Isotropic = 25.9007 Anisotropy = 8.2185 XX= 23.6306 YX= 1.4935 ZX= -0.0036 XY= 1.5926 YY= 22.8373 ZY= -0.8282 XZ= -0.5914 YZ= -1.1555 ZZ= 31.2341 Eigenvalues: 21.6023 24.7200 31.3797 47 H Isotropic = 27.5281 Anisotropy = 9.2738 XX= 31.8187 YX= -4.1424 ZX= 1.9242 XY= -2.3210 YY= 28.1865 ZY= 3.6497 XZ= 2.4580 YZ= 3.4652 ZZ= 22.5792 Eigenvalues: 19.8652 29.0085 33.7107 48 H Isotropic = 27.4750 Anisotropy = 8.9909 XX= 31.2881 YX= -2.2929 ZX= -2.8964 XY= -4.5320 YY= 23.4036 ZY= -0.7206 XZ= -2.9899 YZ= -2.7161 ZZ= 27.7332 Eigenvalues: 21.0276 27.9284 33.4689 49 H Isotropic = 26.3311 Anisotropy = 5.0998 XX= 29.5468 YX= 1.6926 ZX= -0.1721 XY= 0.3430 YY= 23.9926 ZY= 1.8318 XZ= -0.5788 YZ= 1.0584 ZZ= 25.4539 Eigenvalues: 22.9326 26.3298 29.7310 50 H Isotropic = 27.0391 Anisotropy = 6.8503 XX= 27.0972 YX= 2.0519 ZX= 3.4352 XY= 2.3485 YY= 25.0690 ZY= -0.4979 XZ= 3.0698 YZ= -0.0797 ZZ= 28.9512 Eigenvalues: 22.8502 26.6612 31.6060 51 H Isotropic = 27.5775 Anisotropy = 5.5034 XX= 30.3164 YX= 0.1649 ZX= -2.1225 XY= -0.2905 YY= 26.1756 ZY= -2.5978 XZ= -1.9099 YZ= -1.2618 ZZ= 26.2406 Eigenvalues: 23.9197 27.5664 31.2464 52 H Isotropic = 27.4681 Anisotropy = 11.3014 XX= 34.5560 YX= 1.3323 ZX= -1.1795 XY= 1.0161 YY= 24.5118 ZY= 0.2555 XZ= -2.8753 YZ= 1.8814 ZZ= 23.3366 Eigenvalues: 22.2584 25.1435 35.0024 53 H Isotropic = 28.1247 Anisotropy = 7.0379 XX= 28.9587 YX= -2.3980 ZX= -3.7966 XY= -0.3573 YY= 27.8835 ZY= -1.3569 XZ= -5.1648 YZ= -0.6452 ZZ= 27.5318 Eigenvalues: 23.1295 28.4280 32.8166 54 H Isotropic = 27.2588 Anisotropy = 4.6457 XX= 25.0620 YX= 1.6948 ZX= -2.0409 XY= 1.2221 YY= 26.9527 ZY= -1.6018 XZ= -0.5376 YZ= 0.4780 ZZ= 29.7618 Eigenvalues: 24.1281 27.2924 30.3560 55 H Isotropic = 27.7702 Anisotropy = 7.8232 XX= 25.5882 YX= -0.6380 ZX= -0.6621 XY= -0.8210 YY= 30.6745 ZY= -3.1910 XZ= -0.4444 YZ= -4.1855 ZZ= 27.0480 Eigenvalues: 24.2142 26.1107 32.9857 56 H Isotropic = 27.3959 Anisotropy = 8.2355 XX= 25.8193 YX= 3.1705 ZX= 0.9738 XY= 4.3962 YY= 27.4809 ZY= 1.9767 XZ= 1.2661 YZ= 4.0116 ZZ= 28.8875 Eigenvalues: 22.5808 26.7207 32.8862 57 H Isotropic = 27.8868 Anisotropy = 8.9420 XX= 33.6930 YX= -0.6908 ZX= 0.6487 XY= 0.2040 YY= 25.0280 ZY= 0.2474 XZ= 1.6494 YZ= -0.3058 ZZ= 24.9394 Eigenvalues: 24.7910 25.0212 33.8481 58 H Isotropic = 24.8259 Anisotropy = 6.4293 XX= 25.4043 YX= 3.5652 ZX= 1.0116 XY= 3.5909 YY= 24.6938 ZY= 0.6295 XZ= 1.5412 YZ= 0.9787 ZZ= 24.3795 Eigenvalues: 21.4277 23.9378 29.1121 59 H Isotropic = 26.2934 Anisotropy = 4.2703 XX= 26.5975 YX= 2.6893 ZX= 0.3332 XY= 2.5901 YY= 26.0271 ZY= 0.1228 XZ= 0.8465 YZ= 0.6770 ZZ= 26.2557 Eigenvalues: 23.6535 26.0865 29.1403 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.96299 -76.96201 -19.19021 -19.18858 -19.18714 Alpha occ. eigenvalues -- -19.17706 -19.17060 -19.16902 -19.16575 -19.16310 Alpha occ. eigenvalues -- -19.16057 -19.16029 -19.15046 -19.13497 -19.11939 Alpha occ. eigenvalues -- -19.11760 -19.11751 -19.10611 -19.10321 -19.09999 Alpha occ. eigenvalues -- -14.41272 -14.38583 -10.34666 -10.32951 -10.32270 Alpha occ. eigenvalues -- -10.30403 -10.29710 -10.28190 -10.27313 -10.26791 Alpha occ. eigenvalues -- -10.26731 -10.26575 -10.26237 -10.25856 -10.25523 Alpha occ. eigenvalues -- -10.25085 -10.20295 -6.75298 -6.75295 -4.88677 Alpha occ. eigenvalues -- -4.88619 -4.88564 -4.88530 -4.88425 -4.88400 Alpha occ. eigenvalues -- -1.17746 -1.16054 -1.14659 -1.13931 -1.12482 Alpha occ. eigenvalues -- -1.11789 -1.10730 -1.09742 -1.09546 -1.09099 Alpha occ. eigenvalues -- -1.08676 -1.08071 -1.07625 -1.07228 -1.07106 Alpha occ. eigenvalues -- -1.05688 -1.02957 -1.02278 -1.01323 -0.97148 Alpha occ. eigenvalues -- -0.84836 -0.84333 -0.83477 -0.83244 -0.80445 Alpha occ. eigenvalues -- -0.75366 -0.74254 -0.72963 -0.72462 -0.69387 Alpha occ. eigenvalues -- -0.67638 -0.65347 -0.65191 -0.64016 -0.63340 Alpha occ. eigenvalues -- -0.62869 -0.61474 -0.61224 -0.60426 -0.59531 Alpha occ. eigenvalues -- -0.58965 -0.58482 -0.57688 -0.56691 -0.55607 Alpha occ. eigenvalues -- -0.55062 -0.54877 -0.53668 -0.53592 -0.53081 Alpha occ. eigenvalues -- -0.51767 -0.51258 -0.50837 -0.50528 -0.49159 Alpha occ. eigenvalues -- -0.49131 -0.48865 -0.48349 -0.47131 -0.46714 Alpha occ. eigenvalues -- -0.46377 -0.45934 -0.45713 -0.45428 -0.44422 Alpha occ. eigenvalues -- -0.44262 -0.43940 -0.43125 -0.42969 -0.42502 Alpha occ. eigenvalues -- -0.42485 -0.41835 -0.41079 -0.40952 -0.40331 Alpha occ. eigenvalues -- -0.39513 -0.39308 -0.38817 -0.38752 -0.38557 Alpha occ. eigenvalues -- -0.37962 -0.37677 -0.37028 -0.36798 -0.35822 Alpha occ. eigenvalues -- -0.35610 -0.35484 -0.34908 -0.34051 -0.33325 Alpha occ. eigenvalues -- -0.32935 -0.32635 -0.32275 -0.32017 -0.31925 Alpha occ. eigenvalues -- -0.31657 -0.31402 -0.31305 -0.29916 -0.29246 Alpha occ. eigenvalues -- -0.29111 -0.28270 -0.27517 -0.27365 -0.26028 Alpha virt. eigenvalues -- -0.03501 0.00714 0.01005 0.03732 0.04791 Alpha virt. eigenvalues -- 0.05704 0.07146 0.07694 0.07995 0.09179 Alpha virt. eigenvalues -- 0.10414 0.10722 0.10815 0.11626 0.12156 Alpha virt. eigenvalues -- 0.12518 0.13096 0.13538 0.14107 0.14131 Alpha virt. eigenvalues -- 0.14593 0.14747 0.15413 0.15530 0.15981 Alpha virt. eigenvalues -- 0.16115 0.16248 0.16971 0.17873 0.18060 Alpha virt. eigenvalues -- 0.18184 0.18868 0.19261 0.19484 0.19995 Alpha virt. eigenvalues -- 0.20596 0.20807 0.21460 0.22069 0.22397 Alpha virt. eigenvalues -- 0.22909 0.23599 0.23761 0.24144 0.24580 Alpha virt. eigenvalues -- 0.25079 0.25311 0.25821 0.26591 0.27881 Alpha virt. eigenvalues -- 0.28585 0.29384 0.29954 0.30528 0.30778 Alpha virt. eigenvalues -- 0.31504 0.32320 0.34738 0.35209 0.37278 Alpha virt. eigenvalues -- 0.37516 0.41946 0.43335 0.44594 0.45728 Alpha virt. eigenvalues -- 0.46699 0.47563 0.49821 0.51296 0.52566 Alpha virt. eigenvalues -- 0.53885 0.55358 0.57272 0.63991 0.64628 Alpha virt. eigenvalues -- 0.65171 0.65759 0.66522 0.66657 0.67262 Alpha virt. eigenvalues -- 0.69025 0.69842 0.70294 0.70514 0.70901 Alpha virt. eigenvalues -- 0.71563 0.72128 0.72223 0.72626 0.73131 Alpha virt. eigenvalues -- 0.74222 0.75149 0.75342 0.75786 0.76217 Alpha virt. eigenvalues -- 0.77102 0.77640 0.78568 0.78863 0.79623 Alpha virt. eigenvalues -- 0.79958 0.80428 0.80962 0.82326 0.82964 Alpha virt. eigenvalues -- 0.83404 0.83677 0.86346 0.86548 0.88338 Alpha virt. eigenvalues -- 0.88946 0.89029 0.91927 0.92889 0.93349 Alpha virt. eigenvalues -- 0.93747 0.94062 0.95582 0.96476 0.96978 Alpha virt. eigenvalues -- 0.97729 0.98210 0.98876 0.99658 1.01200 Alpha virt. eigenvalues -- 1.01713 1.02134 1.02679 1.03683 1.04412 Alpha virt. eigenvalues -- 1.04864 1.05708 1.06000 1.07222 1.08071 Alpha virt. eigenvalues -- 1.08572 1.08734 1.09644 1.10472 1.10772 Alpha virt. eigenvalues -- 1.11467 1.11828 1.12246 1.12927 1.14279 Alpha virt. eigenvalues -- 1.16252 1.18654 1.20557 1.22116 1.22887 Alpha virt. eigenvalues -- 1.23826 1.26557 1.31837 1.35217 1.38033 Alpha virt. eigenvalues -- 1.43099 1.43423 1.44860 1.45187 1.46878 Alpha virt. eigenvalues -- 1.48550 1.49268 1.49591 1.50934 1.52121 Alpha virt. eigenvalues -- 1.52287 1.53913 1.54486 1.54945 1.56035 Alpha virt. eigenvalues -- 1.56376 1.56429 1.56848 1.57396 1.57544 Alpha virt. eigenvalues -- 1.58264 1.58504 1.58757 1.59387 1.59950 Alpha virt. eigenvalues -- 1.60112 1.60403 1.62098 1.63370 1.64149 Alpha virt. eigenvalues -- 1.64431 1.64666 1.65253 1.65688 1.66583 Alpha virt. eigenvalues -- 1.66838 1.67946 1.68937 1.69669 1.70418 Alpha virt. eigenvalues -- 1.71005 1.71686 1.72235 1.73054 1.73478 Alpha virt. eigenvalues -- 1.74551 1.75370 1.76495 1.77832 1.78738 Alpha virt. eigenvalues -- 1.80294 1.81611 1.82208 1.84422 1.86438 Alpha virt. eigenvalues -- 1.88506 1.90185 1.91262 1.93728 1.96051 Alpha virt. eigenvalues -- 1.97031 1.98475 2.00542 2.01117 2.01748 Alpha virt. eigenvalues -- 2.02516 2.03081 2.05521 2.06304 2.06751 Alpha virt. eigenvalues -- 2.07265 2.07347 2.08631 2.09585 2.11311 Alpha virt. eigenvalues -- 2.12422 2.12789 2.13246 2.14057 2.14998 Alpha virt. eigenvalues -- 2.15705 2.17567 2.17910 2.18711 2.20454 Alpha virt. eigenvalues -- 2.20881 2.22115 2.22302 2.24251 2.27166 Alpha virt. eigenvalues -- 2.27551 2.29170 2.31256 2.31399 2.32950 Alpha virt. eigenvalues -- 2.34019 2.34732 2.37931 2.39207 2.40008 Alpha virt. eigenvalues -- 2.40758 2.42666 2.42857 2.44336 2.45483 Alpha virt. eigenvalues -- 2.46069 2.49194 2.50265 2.51564 2.54385 Alpha virt. eigenvalues -- 2.55991 2.59490 2.60509 2.61616 2.62165 Alpha virt. eigenvalues -- 2.63267 2.63528 2.64073 2.64930 2.65655 Alpha virt. eigenvalues -- 2.69087 2.70135 2.70749 2.71051 2.75248 Alpha virt. eigenvalues -- 2.76628 2.77005 2.78163 2.78889 2.80280 Alpha virt. eigenvalues -- 2.80334 2.80982 2.81118 2.81175 2.82209 Alpha virt. eigenvalues -- 2.84376 2.89161 2.89801 2.94350 3.03013 Alpha virt. eigenvalues -- 3.08070 3.11668 3.13950 3.15924 3.22577 Alpha virt. eigenvalues -- 3.25763 3.27778 3.30741 3.31450 3.33563 Alpha virt. eigenvalues -- 3.36273 3.41526 3.46245 3.46764 3.50462 Alpha virt. eigenvalues -- 3.57332 3.60649 3.63754 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 1.265193 2 P 1.284544 3 O -0.650932 4 O -0.546104 5 O -0.601401 6 O -0.508408 7 O -0.504778 8 O -0.494714 9 O -0.486195 10 O -0.468151 11 O -0.477695 12 O -0.477081 13 O -0.467853 14 O -0.511616 15 O -0.531447 16 O -0.532504 17 O -0.506161 18 O -0.480671 19 O -0.529914 20 O -0.498513 21 N -0.838538 22 N -0.762466 23 C -0.025455 24 C 0.377744 25 C 0.341987 26 C 0.065487 27 C -0.064706 28 C 0.034682 29 C -0.009531 30 C 0.066820 31 C 0.043317 32 C -0.081565 33 C 0.712881 34 C 0.999578 35 C 0.679583 36 C 0.239538 37 C -0.280874 38 H 0.307940 39 H 0.305279 40 H 0.288765 41 H 0.261379 42 H 0.275765 43 H 0.280602 44 H 0.280079 45 H 0.294439 46 H 0.291439 47 H 0.182801 48 H 0.203766 49 H 0.197115 50 H 0.205137 51 H 0.205432 52 H 0.223235 53 H 0.170171 54 H 0.206374 55 H 0.198036 56 H 0.222298 57 H 0.232830 58 H 0.207855 59 H 0.185182 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 1.265193 2 P 1.284544 3 O -0.650932 4 O -0.546104 5 O -0.601401 6 O -0.200468 7 O -0.199499 8 O -0.205949 9 O -0.224816 10 O -0.192387 11 O -0.197092 12 O -0.197002 13 O -0.173414 14 O -0.511616 15 O -0.531447 16 O -0.532504 17 O -0.506161 18 O -0.480671 19 O -0.529914 20 O -0.498513 21 N -0.838538 22 N -0.471027 23 C 0.361112 24 C 0.574859 25 C 0.547124 26 C 0.270919 27 C 0.158529 28 C 0.204853 29 C 0.196843 30 C 0.264856 31 C 0.265615 32 C 0.151265 33 C 0.712881 34 C 0.999578 35 C 0.679583 36 C 0.447393 37 C -0.095692 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 47 H 0.000000 48 H 0.000000 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 H 0.000000 55 H 0.000000 56 H 0.000000 57 H 0.000000 58 H 0.000000 59 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 29400.2416 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7032 Y= 5.8389 Z= -3.4277 Tot= 6.9816 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C15H22N2O18P2\MILO\22-Oct-2006\ 0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\UDPglucuronate_3 467\\0,1\P,0,0.0205375126,-0.1143762947,0.7641824474\P,0,0.6979628831, 1.9327615843,2.725070712\O,0,0.2572709805,1.4371332684,1.2172511699\O, 0,0.6774378395,-0.0528305809,-0.6866103259\O,0,-0.4913971647,1.4336750 89,3.6890127677\O,0,0.9781019938,-0.958940351,1.7220258609\O,0,0.58278 16742,3.5019807579,2.6118912015\O,0,-2.1311311643,3.5942467607,2.52681 27851\O,0,0.9513370692,0.038559347,-6.1211429528\O,0,-1.1135120654,-0. 7024408558,-4.6543006974\O,0,-4.1523848675,0.5525941331,1.9129589377\O ,0,-4.5864897032,3.6390939619,3.6869057347\O,0,-3.3639090863,-0.750656 8923,5.3624555899\O,0,2.1055607602,-0.455786674,-3.1779554523\O,0,-2.4 785341787,1.6671887846,4.6774156128\O,0,-1.4052851234,-0.5257459972,0. 802840472\O,0,1.9978031139,1.3487326708,3.1120900731\O,0,-5.4965999582 ,-0.2808411117,4.8499353604\O,0,2.0626966724,-3.4235190699,-3.74202629 14\O,0,6.4644049697,-4.601659302,-4.0850147447\N,0,3.5422336162,-1.807 168378,-4.464807416\N,0,4.2749295193,-3.9590176414,-3.9329420883\C,0,0 .2663982754,-0.983480363,-1.7212217178\C,0,-1.8855074375,1.3217760396, 3.4298801241\C,0,2.5051856478,-0.767395513,-4.5004164931\C,0,0.6820386 628,-0.4239377123,-3.0641056393\C,0,-2.4335201712,2.2165782315,2.31215 88268\C,0,1.2323116354,-1.0906781092,-5.3163345441\C,0,0.1349915015,-1 .2551700756,-4.2363640433\C,0,-3.9412977128,1.9217228123,2.2039830387\ C,0,-4.6309644353,2.2099210626,3.5465308115\C,0,-3.9072634144,1.529774 44,4.7237002535\C,0,-4.3482380194,0.0681524474,4.9502089383\C,0,3.2073 656795,-3.0908380925,-4.0183753313\C,0,5.6396869617,-3.7140803943,-4.2 13288457\C,0,4.8573635247,-1.473692597,-4.735943894\C,0,5.8831988018,- 2.3449744825,-4.6417179162\H,0,1.6658867688,-0.4134423461,2.1754655711 \H,0,-0.3739216501,3.7871606525,2.6025974407\H,0,-2.7717212176,3.93916 68693,3.1832179915\H,0,-0.0122076954,0.1804771856,-6.0448848444\H,0,-1 .651185445,-1.414288038,-5.0338474949\H,0,-3.4477979034,0.2228982205,1 .3221831951\H,0,-5.0906858588,3.8970632889,4.4743119858\H,0,-2.5453097 581,-0.2216859402,5.4442125439\H,0,4.044407575,-4.8947151597,-3.616540 7649\H,0,-0.8207766633,-1.1022810815,-1.6875137973\H,0,0.7586884278,-1 .9458468035,-1.5526321962\H,0,-2.086432315,0.2748199193,3.1883613192\H ,0,2.9790168067,0.1023888186,-4.9653364895\H,0,0.3202616276,0.60900955 13,-3.1618207148\H,0,-1.9673603106,1.9459369363,1.3665898913\H,0,1.357 7235562,-1.9915200615,-5.9293615298\H,0,0.0354131632,-2.3051009841,-3. 9588171284\H,0,-4.3810435746,2.5817724342,1.4431025231\H,0,-5.66156094 48,1.8424789158,3.5180417415\H,0,-4.1897169552,2.0596194397,5.64246157 56\H,0,5.0065221676,-0.4440137954,-5.0418554201\H,0,6.8984412219,-2.05 07129016,-4.8710108102\\Version=IA64L-G03RevC.02\State=1-A\HF=-2714.53 05806\RMSD=2.741e-09\Dipole=-1.8328944,1.5929864,-1.2836262\PG=C01 [X( C15H22N2O18P2)]\\@ COLLEGE PROFESSOR: SOMEONE WHO TALKS IN OTHER PEOPLE'S SLEEP. Job cpu time: 0 days 0 hours 5 minutes 18.8 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 03 at Sun Oct 22 14:12:31 2006.