Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-19256.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 19257. 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 24-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- -------- UTP_3375 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P -0.5953 0.4492 3.5851 P -1.6366 -1.749 2.5586 P -2.3329 2.3014 4.2564 O -1.6051 -0.5899 3.4293 O -1.1268 1.5043 4.4336 O -1.4762 -1.3503 1.1634 O -0.1613 1.0074 2.3232 O -0.6275 -2.6969 2.9686 O -2.4239 3.2173 5.3639 O -3.5209 1.4822 4.2548 O -0.2656 -0.9008 -4.5465 O -1.7751 -2.6086 -3.0635 O 0.1822 -0.4099 -1.0571 O 0.5625 -0.0802 4.2603 O -2.9275 -2.3636 2.7369 O -2.2925 3.0848 3.0472 O 3.0476 -1.1693 -1.9065 O 5.2748 2.489 -2.2955 N 1.7963 0.6843 -2.355 N 4.1034 0.6557 -2.187 C -1.1985 -2.1154 0.1035 C 0.5254 0.0347 -2.3797 C -0.9527 -1.278 -1.1733 C 0.3018 -1.216 -3.2762 C -0.6003 -2.1294 -2.4138 C 2.951 0.0238 -2.1547 C 4.1755 1.9571 -2.3133 C 1.8682 2.0215 -2.4797 C 3.0378 2.6943 -2.4546 H 0.3982 1.6857 2.3048 H -0.579 -2.9635 3.8051 H -4.3 1.8236 4.0308 H -1.7805 3.8009 5.5063 H 0.4325 -0.4023 -5.0203 H -2.2508 -3.1241 -2.3778 H 4.8974 0.1657 -2.1116 H -2.0315 -2.8 -0.0843 H -0.2972 -2.7072 0.2916 H -0.27 0.7366 -2.6725 H -1.8493 -0.6739 -1.3656 H 1.2276 -1.7476 -3.5044 H -0.0212 -3.0093 -2.1144 H 1.0503 2.5796 -2.5832 H 3.066 3.6862 -2.5329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4573 estimate D2E/DX2 ! ! R2 R(1,5) 1.4545 estimate D2E/DX2 ! ! R3 R(1,7) 1.4465 estimate D2E/DX2 ! ! R4 R(1,14) 1.4411 estimate D2E/DX2 ! ! R5 R(2,4) 1.45 estimate D2E/DX2 ! ! R6 R(2,6) 1.4599 estimate D2E/DX2 ! ! R7 R(2,8) 1.4439 estimate D2E/DX2 ! ! R8 R(2,15) 1.4408 estimate D2E/DX2 ! ! R9 R(3,5) 1.4565 estimate D2E/DX2 ! ! R10 R(3,9) 1.44 estimate D2E/DX2 ! ! R11 R(3,10) 1.4431 estimate D2E/DX2 ! ! R12 R(3,16) 1.4414 estimate D2E/DX2 ! ! R13 R(6,21) 1.3364 estimate D2E/DX2 ! ! R14 R(7,30) 0.8795 estimate D2E/DX2 ! ! R15 R(8,31) 0.8793 estimate D2E/DX2 ! ! R16 R(9,33) 0.8802 estimate D2E/DX2 ! ! R17 R(10,32) 0.8796 estimate D2E/DX2 ! ! R18 R(11,24) 1.4265 estimate D2E/DX2 ! ! R19 R(11,34) 0.98 estimate D2E/DX2 ! ! R20 R(12,25) 1.4254 estimate D2E/DX2 ! ! R21 R(12,35) 0.9809 estimate D2E/DX2 ! ! R22 R(13,22) 1.4369 estimate D2E/DX2 ! ! R23 R(13,23) 1.4336 estimate D2E/DX2 ! ! R24 R(17,26) 1.2225 estimate D2E/DX2 ! ! R25 R(18,27) 1.2213 estimate D2E/DX2 ! ! R26 R(19,22) 1.4275 estimate D2E/DX2 ! ! R27 R(19,26) 1.3453 estimate D2E/DX2 ! ! R28 R(19,28) 1.3449 estimate D2E/DX2 ! ! R29 R(20,26) 1.3147 estimate D2E/DX2 ! ! R30 R(20,27) 1.3095 estimate D2E/DX2 ! ! R31 R(20,36) 0.9361 estimate D2E/DX2 ! ! R32 R(21,23) 1.5466 estimate D2E/DX2 ! ! R33 R(21,37) 1.0945 estimate D2E/DX2 ! ! R34 R(21,38) 1.0945 estimate D2E/DX2 ! ! R35 R(22,24) 1.555 estimate D2E/DX2 ! ! R36 R(22,39) 1.1005 estimate D2E/DX2 ! ! R37 R(23,25) 1.5453 estimate D2E/DX2 ! ! R38 R(23,40) 1.0981 estimate D2E/DX2 ! ! R39 R(24,25) 1.5466 estimate D2E/DX2 ! ! R40 R(24,41) 1.0917 estimate D2E/DX2 ! ! R41 R(25,42) 1.0951 estimate D2E/DX2 ! ! R42 R(27,29) 1.363 estimate D2E/DX2 ! ! R43 R(28,29) 1.3495 estimate D2E/DX2 ! ! R44 R(28,43) 0.9956 estimate D2E/DX2 ! ! R45 R(29,44) 0.9954 estimate D2E/DX2 ! ! A1 A(4,1,5) 109.0497 estimate D2E/DX2 ! ! A2 A(4,1,7) 112.9418 estimate D2E/DX2 ! ! A3 A(4,1,14) 110.1738 estimate D2E/DX2 ! ! A4 A(5,1,7) 109.7925 estimate D2E/DX2 ! ! A5 A(5,1,14) 106.663 estimate D2E/DX2 ! ! A6 A(7,1,14) 108.0266 estimate D2E/DX2 ! ! A7 A(4,2,6) 110.681 estimate D2E/DX2 ! ! A8 A(4,2,8) 109.8206 estimate D2E/DX2 ! ! A9 A(4,2,15) 106.6266 estimate D2E/DX2 ! ! A10 A(6,2,8) 111.9544 estimate D2E/DX2 ! ! A11 A(6,2,15) 109.4632 estimate D2E/DX2 ! ! A12 A(8,2,15) 108.1182 estimate D2E/DX2 ! ! A13 A(5,3,9) 107.8686 estimate D2E/DX2 ! ! A14 A(5,3,10) 111.7879 estimate D2E/DX2 ! ! A15 A(5,3,16) 112.1047 estimate D2E/DX2 ! ! A16 A(9,3,10) 108.0525 estimate D2E/DX2 ! ! A17 A(9,3,16) 107.5348 estimate D2E/DX2 ! ! A18 A(10,3,16) 109.3105 estimate D2E/DX2 ! ! A19 A(1,4,2) 130.4826 estimate D2E/DX2 ! ! A20 A(1,5,3) 128.9462 estimate D2E/DX2 ! ! A21 A(2,6,21) 128.6418 estimate D2E/DX2 ! ! A22 A(1,7,30) 120.448 estimate D2E/DX2 ! ! A23 A(2,8,31) 120.5121 estimate D2E/DX2 ! ! A24 A(3,9,33) 119.994 estimate D2E/DX2 ! ! A25 A(3,10,32) 120.6055 estimate D2E/DX2 ! ! A26 A(24,11,34) 105.0458 estimate D2E/DX2 ! ! A27 A(25,12,35) 104.9357 estimate D2E/DX2 ! ! A28 A(22,13,23) 107.5683 estimate D2E/DX2 ! ! A29 A(22,19,26) 122.9108 estimate D2E/DX2 ! ! A30 A(22,19,28) 119.8966 estimate D2E/DX2 ! ! A31 A(26,19,28) 117.1346 estimate D2E/DX2 ! ! A32 A(26,20,27) 121.8914 estimate D2E/DX2 ! ! A33 A(26,20,36) 119.3371 estimate D2E/DX2 ! ! A34 A(27,20,36) 118.77 estimate D2E/DX2 ! ! A35 A(6,21,23) 112.1978 estimate D2E/DX2 ! ! A36 A(6,21,37) 109.6367 estimate D2E/DX2 ! ! A37 A(6,21,38) 110.1438 estimate D2E/DX2 ! ! A38 A(23,21,37) 108.5416 estimate D2E/DX2 ! ! A39 A(23,21,38) 107.6841 estimate D2E/DX2 ! ! A40 A(37,21,38) 108.5436 estimate D2E/DX2 ! ! A41 A(13,22,19) 109.7257 estimate D2E/DX2 ! ! A42 A(13,22,24) 104.3271 estimate D2E/DX2 ! ! A43 A(13,22,39) 105.6413 estimate D2E/DX2 ! ! A44 A(19,22,24) 120.2656 estimate D2E/DX2 ! ! A45 A(19,22,39) 110.9678 estimate D2E/DX2 ! ! A46 A(24,22,39) 104.8137 estimate D2E/DX2 ! ! A47 A(13,23,21) 112.7546 estimate D2E/DX2 ! ! A48 A(13,23,25) 102.6017 estimate D2E/DX2 ! ! A49 A(13,23,40) 109.1145 estimate D2E/DX2 ! ! A50 A(21,23,25) 113.6193 estimate D2E/DX2 ! ! A51 A(21,23,40) 108.2208 estimate D2E/DX2 ! ! A52 A(25,23,40) 110.4095 estimate D2E/DX2 ! ! A53 A(11,24,22) 113.1334 estimate D2E/DX2 ! ! A54 A(11,24,25) 113.2693 estimate D2E/DX2 ! ! A55 A(11,24,41) 104.9968 estimate D2E/DX2 ! ! A56 A(22,24,25) 103.7342 estimate D2E/DX2 ! ! A57 A(22,24,41) 112.9692 estimate D2E/DX2 ! ! A58 A(25,24,41) 108.8826 estimate D2E/DX2 ! ! A59 A(12,25,23) 111.2945 estimate D2E/DX2 ! ! A60 A(12,25,24) 115.1582 estimate D2E/DX2 ! ! A61 A(12,25,42) 106.8776 estimate D2E/DX2 ! ! A62 A(23,25,24) 104.789 estimate D2E/DX2 ! ! A63 A(23,25,42) 110.1096 estimate D2E/DX2 ! ! A64 A(24,25,42) 108.5752 estimate D2E/DX2 ! ! A65 A(17,26,19) 125.2572 estimate D2E/DX2 ! ! A66 A(17,26,20) 113.8803 estimate D2E/DX2 ! ! A67 A(19,26,20) 120.8472 estimate D2E/DX2 ! ! A68 A(18,27,20) 118.7481 estimate D2E/DX2 ! ! A69 A(18,27,29) 121.148 estimate D2E/DX2 ! ! A70 A(20,27,29) 120.1031 estimate D2E/DX2 ! ! A71 A(19,28,29) 122.703 estimate D2E/DX2 ! ! A72 A(19,28,43) 121.5395 estimate D2E/DX2 ! ! A73 A(29,28,43) 115.7511 estimate D2E/DX2 ! ! A74 A(27,29,28) 117.1094 estimate D2E/DX2 ! ! A75 A(27,29,44) 121.5657 estimate D2E/DX2 ! ! A76 A(28,29,44) 121.3246 estimate D2E/DX2 ! ! D1 D(5,1,4,2) 171.096 estimate D2E/DX2 ! ! D2 D(7,1,4,2) 48.7413 estimate D2E/DX2 ! ! D3 D(14,1,4,2) -72.1572 estimate D2E/DX2 ! ! D4 D(4,1,5,3) -56.8735 estimate D2E/DX2 ! ! D5 D(7,1,5,3) 67.3578 estimate D2E/DX2 ! ! D6 D(14,1,5,3) -175.8333 estimate D2E/DX2 ! ! D7 D(4,1,7,30) 175.0956 estimate D2E/DX2 ! ! D8 D(5,1,7,30) 53.1576 estimate D2E/DX2 ! ! D9 D(14,1,7,30) -62.7927 estimate D2E/DX2 ! ! D10 D(6,2,4,1) -55.9945 estimate D2E/DX2 ! ! D11 D(8,2,4,1) 68.1196 estimate D2E/DX2 ! ! D12 D(15,2,4,1) -174.9688 estimate D2E/DX2 ! ! D13 D(4,2,6,21) 165.9394 estimate D2E/DX2 ! ! D14 D(8,2,6,21) 43.0557 estimate D2E/DX2 ! ! D15 D(15,2,6,21) -76.8166 estimate D2E/DX2 ! ! D16 D(4,2,8,31) 51.7081 estimate D2E/DX2 ! ! D17 D(6,2,8,31) 175.0782 estimate D2E/DX2 ! ! D18 D(15,2,8,31) -64.2652 estimate D2E/DX2 ! ! D19 D(9,3,5,1) -179.8768 estimate D2E/DX2 ! ! D20 D(10,3,5,1) 61.4699 estimate D2E/DX2 ! ! D21 D(16,3,5,1) -61.6732 estimate D2E/DX2 ! ! D22 D(5,3,9,33) 59.7307 estimate D2E/DX2 ! ! D23 D(10,3,9,33) -179.2551 estimate D2E/DX2 ! ! D24 D(16,3,9,33) -61.3672 estimate D2E/DX2 ! ! D25 D(5,3,10,32) -170.3323 estimate D2E/DX2 ! ! D26 D(9,3,10,32) 71.1237 estimate D2E/DX2 ! ! D27 D(16,3,10,32) -45.6188 estimate D2E/DX2 ! ! D28 D(2,6,21,23) -173.4136 estimate D2E/DX2 ! ! D29 D(2,6,21,37) 65.9059 estimate D2E/DX2 ! ! D30 D(2,6,21,38) -53.4706 estimate D2E/DX2 ! ! D31 D(34,11,24,22) 67.8503 estimate D2E/DX2 ! ! D32 D(34,11,24,25) -174.4551 estimate D2E/DX2 ! ! D33 D(34,11,24,41) -55.7757 estimate D2E/DX2 ! ! D34 D(35,12,25,23) -58.0941 estimate D2E/DX2 ! ! D35 D(35,12,25,24) -177.1553 estimate D2E/DX2 ! ! D36 D(35,12,25,42) 62.1627 estimate D2E/DX2 ! ! D37 D(23,13,22,19) -168.6625 estimate D2E/DX2 ! ! D38 D(23,13,22,24) -38.5575 estimate D2E/DX2 ! ! D39 D(23,13,22,39) 71.6572 estimate D2E/DX2 ! ! D40 D(22,13,23,21) 164.8583 estimate D2E/DX2 ! ! D41 D(22,13,23,25) 42.2452 estimate D2E/DX2 ! ! D42 D(22,13,23,40) -74.8625 estimate D2E/DX2 ! ! D43 D(26,19,22,13) 70.2272 estimate D2E/DX2 ! ! D44 D(26,19,22,24) -50.677 estimate D2E/DX2 ! ! D45 D(26,19,22,39) -173.4045 estimate D2E/DX2 ! ! D46 D(28,19,22,13) -106.9211 estimate D2E/DX2 ! ! D47 D(28,19,22,24) 132.1747 estimate D2E/DX2 ! ! D48 D(28,19,22,39) 9.4472 estimate D2E/DX2 ! ! D49 D(22,19,26,17) -3.9438 estimate D2E/DX2 ! ! D50 D(22,19,26,20) 177.5668 estimate D2E/DX2 ! ! D51 D(28,19,26,17) 173.2783 estimate D2E/DX2 ! ! D52 D(28,19,26,20) -5.2111 estimate D2E/DX2 ! ! D53 D(22,19,28,29) 179.5171 estimate D2E/DX2 ! ! D54 D(22,19,28,43) 0.4726 estimate D2E/DX2 ! ! D55 D(26,19,28,29) 2.2071 estimate D2E/DX2 ! ! D56 D(26,19,28,43) -176.8373 estimate D2E/DX2 ! ! D57 D(27,20,26,17) -173.4492 estimate D2E/DX2 ! ! D58 D(27,20,26,19) 5.2018 estimate D2E/DX2 ! ! D59 D(36,20,26,17) 6.0956 estimate D2E/DX2 ! ! D60 D(36,20,26,19) -175.2534 estimate D2E/DX2 ! ! D61 D(26,20,27,18) 177.7834 estimate D2E/DX2 ! ! D62 D(26,20,27,29) -1.8924 estimate D2E/DX2 ! ! D63 D(36,20,27,18) -1.764 estimate D2E/DX2 ! ! D64 D(36,20,27,29) 178.5602 estimate D2E/DX2 ! ! D65 D(6,21,23,13) 62.6248 estimate D2E/DX2 ! ! D66 D(6,21,23,25) 178.8327 estimate D2E/DX2 ! ! D67 D(6,21,23,40) -58.1663 estimate D2E/DX2 ! ! D68 D(37,21,23,13) -176.0639 estimate D2E/DX2 ! ! D69 D(37,21,23,25) -59.8561 estimate D2E/DX2 ! ! D70 D(37,21,23,40) 63.145 estimate D2E/DX2 ! ! D71 D(38,21,23,13) -58.7404 estimate D2E/DX2 ! ! D72 D(38,21,23,25) 57.4674 estimate D2E/DX2 ! ! D73 D(38,21,23,40) -179.5315 estimate D2E/DX2 ! ! D74 D(13,22,24,11) 141.3448 estimate D2E/DX2 ! ! D75 D(13,22,24,25) 18.2068 estimate D2E/DX2 ! ! D76 D(13,22,24,41) -99.5315 estimate D2E/DX2 ! ! D77 D(19,22,24,11) -95.126 estimate D2E/DX2 ! ! D78 D(19,22,24,25) 141.736 estimate D2E/DX2 ! ! D79 D(19,22,24,41) 23.9977 estimate D2E/DX2 ! ! D80 D(39,22,24,11) 30.528 estimate D2E/DX2 ! ! D81 D(39,22,24,25) -92.61 estimate D2E/DX2 ! ! D82 D(39,22,24,41) 149.6517 estimate D2E/DX2 ! ! D83 D(13,23,25,12) -153.4999 estimate D2E/DX2 ! ! D84 D(13,23,25,24) -28.4138 estimate D2E/DX2 ! ! D85 D(13,23,25,42) 88.1706 estimate D2E/DX2 ! ! D86 D(21,23,25,12) 84.4724 estimate D2E/DX2 ! ! D87 D(21,23,25,24) -150.4415 estimate D2E/DX2 ! ! D88 D(21,23,25,42) -33.8571 estimate D2E/DX2 ! ! D89 D(40,23,25,12) -37.3196 estimate D2E/DX2 ! ! D90 D(40,23,25,24) 87.7665 estimate D2E/DX2 ! ! D91 D(40,23,25,42) -155.6491 estimate D2E/DX2 ! ! D92 D(11,24,25,12) 5.735 estimate D2E/DX2 ! ! D93 D(11,24,25,23) -116.8784 estimate D2E/DX2 ! ! D94 D(11,24,25,42) 125.4852 estimate D2E/DX2 ! ! D95 D(22,24,25,12) 128.7836 estimate D2E/DX2 ! ! D96 D(22,24,25,23) 6.1703 estimate D2E/DX2 ! ! D97 D(22,24,25,42) -111.4662 estimate D2E/DX2 ! ! D98 D(41,24,25,12) -110.6746 estimate D2E/DX2 ! ! D99 D(41,24,25,23) 126.7121 estimate D2E/DX2 ! ! D100 D(41,24,25,42) 9.0756 estimate D2E/DX2 ! ! D101 D(18,27,29,28) 179.2246 estimate D2E/DX2 ! ! D102 D(18,27,29,44) -0.9797 estimate D2E/DX2 ! ! D103 D(20,27,29,28) -1.1075 estimate D2E/DX2 ! ! D104 D(20,27,29,44) 178.6882 estimate D2E/DX2 ! ! D105 D(19,28,29,27) 0.876 estimate D2E/DX2 ! ! D106 D(19,28,29,44) -178.9202 estimate D2E/DX2 ! ! D107 D(43,28,29,27) 179.9718 estimate D2E/DX2 ! ! D108 D(43,28,29,44) 0.1756 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 239 maximum allowed number of steps= 264. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.640093 0.000000 3 P 2.626888 4.446695 0.000000 4 O 1.457291 1.450043 3.094092 0.000000 5 O 1.454538 3.789391 1.456518 2.371300 0.000000 6 O 3.143058 1.459888 4.861635 2.393559 4.354886 7 O 1.446491 3.135230 3.182380 2.420616 2.373371 8 O 3.206096 1.443917 5.435975 2.367994 4.477232 9 O 3.764344 5.757924 1.440038 4.348319 2.341430 10 O 3.174070 4.107108 1.443065 2.940296 2.400869 11 O 8.249492 7.285707 9.592646 8.093473 9.336400 12 O 7.412554 5.689121 8.831771 6.801507 8.575707 13 O 4.784619 4.263157 6.473806 4.832662 5.960321 14 O 1.441062 3.242949 3.749050 2.376730 2.322586 15 O 3.751059 1.440815 4.942131 2.318226 4.591510 16 O 3.180599 4.902505 1.441358 3.757917 2.403943 17 O 6.785863 6.497299 8.886893 7.103104 8.048020 18 O 8.555718 9.449359 10.041897 9.464987 9.339749 19 N 6.407793 6.469097 7.960899 6.830171 7.436532 20 N 7.445640 7.826296 9.254820 8.104401 8.479827 21 C 4.366069 2.520654 6.167784 3.681497 5.644213 22 C 6.083306 5.678260 7.572690 6.218813 7.163138 23 C 5.074773 3.823171 6.648210 4.699259 6.261696 24 C 7.117241 6.171416 8.720884 6.999428 8.299515 25 C 6.529625 5.093465 8.193013 6.125480 7.769676 26 C 6.760363 6.812055 8.614480 7.232961 7.888348 27 C 7.734689 8.441036 9.254122 8.536978 8.593025 28 C 6.732218 7.203108 7.943716 7.334815 7.551903 29 C 7.397153 8.168544 8.604435 8.183078 8.136786 30 H 2.038417 4.000249 3.412731 3.233584 2.624942 31 H 3.419823 2.036490 5.567675 2.613060 4.544924 32 H 3.976484 4.693031 2.036829 3.667325 3.214560 33 H 4.040990 6.285780 2.028767 4.860434 2.617705 34 H 8.708291 7.970853 10.050602 8.693834 9.769481 35 H 7.146001 5.161026 8.570613 6.368792 8.311476 36 H 7.918492 8.256513 9.868631 8.576422 8.995692 37 H 5.107296 2.871492 6.704983 4.172738 6.305307 38 H 4.571528 2.802040 6.704460 4.004837 5.964992 39 H 6.272637 5.950648 7.396878 6.385457 7.198620 40 H 5.229082 4.074362 6.379119 4.801849 6.236769 41 H 7.642637 6.705491 9.449951 7.578961 8.895499 42 H 6.691421 5.102431 8.610144 6.252587 8.029399 43 H 6.730121 7.238392 7.635677 7.297057 7.425060 44 H 7.830275 8.807907 8.784099 8.697818 8.418574 6 7 8 9 10 6 O 0.000000 7 O 2.938171 0.000000 8 O 2.406734 3.788895 0.000000 9 O 6.277365 4.387354 6.628897 0.000000 10 O 4.664827 3.904283 5.243181 2.333256 0.000000 11 O 5.854106 7.130560 7.735223 10.946828 9.681867 12 O 4.420333 6.685532 6.140929 10.265628 8.563876 13 O 2.926647 3.681462 4.700239 7.821610 6.746056 14 O 3.919214 2.336475 3.151461 4.583669 4.372102 15 O 2.368322 4.380257 2.335546 6.188795 4.176879 16 O 4.887245 3.062969 6.017180 2.324203 2.352784 17 O 5.470083 5.738068 6.293371 10.101400 9.388145 18 O 8.501777 7.285514 9.457349 10.884246 11.012920 19 N 5.218045 5.081550 6.756333 9.154649 8.520488 20 N 6.810371 6.217175 7.758966 10.304539 10.015480 21 C 1.336369 3.969223 2.978755 7.590198 5.964022 22 C 4.298626 4.851285 6.115156 8.876410 7.904707 23 C 2.395714 4.251456 4.390258 8.068899 6.608981 24 C 4.784284 6.042454 6.484920 10.086373 8.866187 25 C 3.764380 5.698369 5.412303 9.612769 8.126733 26 C 5.700705 5.541252 6.815869 9.778412 9.224647 27 C 7.414044 6.419260 8.522147 10.201940 10.129168 28 C 5.985501 5.311790 7.627306 9.020761 8.642149 29 C 7.058676 5.992265 8.480009 9.551578 9.460538 30 H 3.746127 0.879471 4.549711 4.434878 4.382152 31 H 3.222726 4.258937 0.879295 6.635948 5.349884 32 H 5.125375 4.550925 5.920342 2.690596 0.879617 33 H 6.744497 4.534046 7.070413 0.880244 3.157786 34 H 6.540641 7.501123 8.379219 11.361872 10.257104 35 H 4.035650 6.598083 5.603713 10.008858 8.174505 36 H 7.324388 6.779849 8.032897 10.899394 10.636353 37 H 1.991669 4.877499 3.361851 8.126793 6.275615 38 H 1.997812 4.236050 2.697320 8.083983 6.606835 39 H 4.530364 5.004215 6.613527 8.681986 7.688417 40 H 2.644345 4.391282 4.936660 7.794727 6.247552 41 H 5.408950 6.593936 6.800169 10.799557 9.653240 42 H 3.951364 5.987136 5.128556 10.023397 8.543312 43 H 5.988683 5.292688 7.840851 8.696731 8.298096 44 H 7.724024 6.416630 9.200674 9.629035 9.711732 11 12 13 14 15 11 O 0.000000 12 O 2.719276 0.000000 13 O 3.552101 3.562435 0.000000 14 O 8.883629 8.092912 5.341168 0.000000 15 O 7.891350 5.918842 5.280304 4.440131 0.000000 16 O 8.812356 8.367984 5.931471 4.431688 5.494049 17 O 4.244878 5.164172 3.083616 6.737305 7.660897 18 O 6.874138 8.733638 5.989310 8.472607 10.777314 19 N 3.400977 4.909181 2.342464 6.772660 7.584947 20 N 5.203662 6.780905 4.217581 7.392374 9.099149 21 C 4.895718 3.256624 2.482349 4.951984 3.160038 22 C 2.489149 3.570283 1.436916 6.641098 6.622232 23 C 3.463072 2.453507 1.433561 5.766677 4.513095 24 C 1.426519 2.509600 2.364002 7.626063 6.921180 25 C 2.483927 1.425447 2.325859 7.077778 5.656891 26 C 4.113649 5.485569 3.009830 6.846019 8.011504 27 C 5.733947 7.537775 4.809072 7.772810 9.727568 28 C 4.167086 5.920497 3.283001 7.179805 8.333112 29 C 5.311614 7.187177 4.443368 7.675600 9.387163 30 H 7.353293 7.209916 3.967438 2.639958 5.257739 31 H 8.608262 6.980994 5.544483 3.134270 2.648846 32 H 9.862495 8.737769 7.139003 5.226952 4.592448 33 H 11.200879 10.701551 8.041222 4.701606 6.854651 34 H 0.979965 3.683792 3.971103 9.287098 8.678159 35 H 3.686101 0.980926 3.876934 7.825877 5.215021 36 H 5.807127 7.288697 4.865840 7.710573 9.546432 37 H 5.161065 2.996332 3.399910 5.744710 2.992061 38 H 5.164426 3.667507 2.706733 4.836403 3.607774 39 H 2.488569 3.688980 2.031862 7.030216 6.777548 40 H 3.560578 2.575157 2.071681 6.149798 4.565973 41 H 2.008156 3.154667 2.978520 7.969514 7.523173 42 H 3.228098 2.034089 2.813563 7.039683 5.691979 43 H 4.207056 5.927140 3.466942 7.358395 8.280192 44 H 6.016204 7.958787 5.222291 8.160934 10.014635 16 17 18 19 20 16 O 0.000000 17 O 8.435234 0.000000 18 O 9.282427 4.300570 0.000000 19 N 7.187799 2.280951 3.919240 0.000000 20 N 8.614227 2.126974 2.178288 2.313385 0.000000 21 C 6.074890 4.792136 8.298151 4.780311 6.405898 22 C 6.833368 2.834612 5.346726 1.427507 3.636600 23 C 6.216246 4.068390 7.364196 3.578273 5.507352 24 C 8.075436 3.068823 6.278497 2.587137 4.375132 25 C 7.737826 3.806090 7.473982 3.696492 5.471107 26 C 7.995235 1.222466 3.390735 1.345256 1.314674 27 C 8.475948 3.348436 1.221350 2.698583 1.309501 28 C 6.999190 3.449746 3.443459 1.344925 2.635755 29 C 7.670358 3.902296 2.252028 2.364602 2.315816 30 H 3.122260 5.736322 6.751983 4.967013 5.913178 31 H 6.331858 6.999554 10.060519 7.542899 8.421920 32 H 2.566739 9.909400 11.495287 8.901759 10.518658 33 H 2.611918 10.147071 10.600303 9.181870 10.183292 34 H 9.201633 4.137969 6.263547 3.185039 4.756307 35 H 8.245168 5.667134 9.388734 5.557288 7.395887 36 H 9.318209 2.290426 2.360926 3.153571 0.936067 37 H 6.671228 5.637096 9.286816 5.652298 7.348483 38 H 6.717278 4.287711 8.046165 4.784298 6.067770 39 H 6.505345 3.902010 5.827336 2.091205 4.401009 40 H 5.813524 4.951527 7.849933 4.014227 6.154443 41 H 8.869423 2.490003 5.982478 2.749305 3.972609 42 H 8.302950 3.584181 7.636211 4.123576 5.518136 43 H 6.567415 4.301323 4.235254 2.049574 3.630397 44 H 7.759686 4.895773 2.523578 3.264229 3.221766 21 22 23 24 25 21 C 0.000000 22 C 3.709588 0.000000 23 C 1.546569 2.315893 0.000000 24 C 3.805548 1.554979 2.449449 0.000000 25 C 2.587439 2.439609 1.545286 1.546550 0.000000 26 C 5.185942 2.436038 4.230449 3.132591 4.161146 27 C 7.162824 4.125925 6.169595 5.099146 6.286322 28 C 5.761208 2.400101 4.533305 3.683670 4.829887 29 C 6.900966 3.659404 5.774512 4.842641 6.041980 30 H 4.673707 4.968553 4.765042 6.291003 6.149567 31 H 3.847713 6.961369 5.269253 7.346725 6.274623 32 H 6.368572 8.220654 6.921488 9.154670 8.417058 33 H 8.033155 9.038276 8.431935 10.326547 9.964402 34 H 5.643421 2.678128 4.181512 1.929009 3.292931 35 H 2.877787 4.205390 2.558118 3.311153 1.927401 36 H 6.875324 4.382171 6.098225 4.938110 5.965192 37 H 1.094456 4.454450 2.160142 4.259292 2.815068 38 H 1.094509 3.915422 2.149006 3.913014 2.782968 39 H 4.086832 1.100480 2.602363 2.122276 2.896546 40 H 2.158638 2.677632 1.098093 2.927712 2.185682 41 H 4.363276 2.221402 3.226183 1.091687 2.162498 42 H 2.665365 3.104044 2.179624 2.161026 1.095090 43 H 5.858198 2.606424 4.569563 3.930277 4.992781 44 H 7.667798 4.451019 6.530065 5.676695 6.875838 26 27 28 29 30 26 C 0.000000 27 C 2.293949 0.000000 28 C 2.295405 2.314189 0.000000 29 C 2.688688 1.363008 1.349538 0.000000 30 H 5.400541 5.972311 5.016483 5.535038 0.000000 31 H 7.543479 9.178910 8.386759 9.180184 4.982056 32 H 9.699314 10.587706 8.970645 9.831675 5.007113 33 H 9.764451 10.000984 8.958542 9.371046 4.412528 34 H 3.838758 5.186971 3.793506 4.791590 7.616955 35 H 6.084223 8.192685 6.591945 7.863140 7.216517 36 H 1.952042 1.941890 3.571490 3.157464 6.485198 37 H 6.089804 8.131746 6.647741 7.842414 5.633183 38 H 4.898321 6.967513 5.893188 6.916650 4.882021 39 H 3.339318 4.623972 2.502007 3.849884 5.110851 40 H 4.914503 6.642177 4.725062 6.034438 4.908238 41 H 2.815964 4.881970 3.958092 4.910130 6.798695 42 H 4.246798 6.505150 5.386300 6.481070 6.461289 43 H 3.213781 3.198004 0.995564 1.994956 5.011670 44 H 3.683671 2.066156 2.051531 0.995385 5.875585 31 32 33 34 35 31 H 0.000000 32 H 6.067381 0.000000 33 H 7.077767 3.526286 0.000000 34 H 9.245029 10.453401 11.548747 0.000000 35 H 6.406946 8.351593 10.504087 4.646622 0.000000 36 H 8.648132 11.183464 10.762966 5.358964 7.873399 37 H 4.154987 6.592254 8.653883 6.015343 2.326645 38 H 3.534089 7.108599 8.470457 5.836207 3.334075 39 H 7.466292 7.896626 8.863651 2.702363 4.349186 40 H 5.795867 6.431529 8.200706 4.317083 2.681274 41 H 7.626992 10.004353 11.001238 2.177147 3.906820 42 H 5.945899 8.912269 10.370585 3.930210 2.248038 43 H 8.613417 8.540623 8.657079 3.900367 6.593303 44 H 9.883055 10.040388 9.387782 5.462446 8.641331 36 37 38 39 40 36 H 0.000000 37 H 7.804805 0.000000 38 H 6.404123 1.776994 0.000000 39 H 5.229011 4.723262 4.543830 0.000000 40 H 6.839547 2.489021 3.047890 2.488310 0.000000 41 H 4.366697 4.840079 4.201840 3.017634 3.898027 42 H 5.854337 2.864685 2.440548 3.795411 3.058880 43 H 4.566125 6.684466 6.166886 2.268880 4.524985 44 H 3.990669 8.605286 7.756576 4.455168 6.673323 41 42 43 44 41 H 0.000000 42 H 2.254659 0.000000 43 H 4.427720 5.709964 0.000000 44 H 5.818050 7.384827 2.300030 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.712816 -0.734391 0.853553 2 15 0 2.189176 1.852640 0.909824 3 15 0 4.329703 -1.506111 -1.067558 4 8 0 3.012243 0.681190 0.679845 5 8 0 3.797113 -1.521877 0.288003 6 8 0 0.947404 1.768148 0.146846 7 8 0 1.457732 -1.123565 0.248870 8 8 0 1.944173 2.008862 2.324202 9 8 0 5.397979 -2.469494 -1.133807 10 8 0 4.870348 -0.214220 -1.415632 11 8 0 -4.515868 2.103887 -1.929328 12 8 0 -2.614661 3.945418 -1.305922 13 8 0 -1.723402 0.651394 -0.283177 14 8 0 2.652537 -1.061194 2.255775 15 8 0 2.953125 2.988145 0.459318 16 8 0 3.340007 -1.887326 -2.043615 17 8 0 -3.981153 -0.019937 1.706939 18 8 0 -5.155417 -4.092334 0.977837 19 7 0 -3.570464 -0.784314 -0.402516 20 7 0 -4.612472 -2.002490 1.265422 21 6 0 -0.163565 2.499324 0.277284 22 6 0 -2.993117 0.416979 -0.913732 23 6 0 -1.311935 1.982554 -0.620529 24 6 0 -3.747231 1.769762 -0.774983 25 6 0 -2.622630 2.787877 -0.474097 26 6 0 -4.045737 -0.890815 0.851472 27 6 0 -4.650515 -3.078691 0.520347 28 6 0 -3.604098 -1.890168 -1.167224 29 6 0 -4.127245 -3.057804 -0.738043 30 1 0 1.210760 -1.967584 0.238570 31 1 0 2.612226 2.006743 2.895918 32 1 0 5.106535 -0.036009 -2.243994 33 1 0 5.237611 -3.317123 -0.958767 34 1 0 -5.237842 1.441734 -1.954623 35 1 0 -1.827068 4.456054 -1.021033 36 1 0 -4.995488 -2.031739 2.119041 37 1 0 0.046952 3.539282 0.008945 38 1 0 -0.513663 2.471350 1.313913 39 1 0 -2.777760 0.323886 -1.988912 40 1 0 -0.966827 1.998965 -1.662852 41 1 0 -4.460694 1.776984 0.051272 42 1 0 -2.736031 3.138252 0.557212 43 1 0 -3.227246 -1.897786 -2.088675 44 1 0 -4.127170 -3.868321 -1.315844 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1915070 0.0790802 0.0655159 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3907.2294488466 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2613.74801500 A.U. after 15 cycles Convg = 0.8798D-08 -V/T = 2.0041 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.25569 -77.24102 -77.23445 -19.24983 -19.24829 Alpha occ. eigenvalues -- -19.21337 -19.21334 -19.21115 -19.20805 -19.19995 Alpha occ. eigenvalues -- -19.17835 -19.16860 -19.16422 -19.12698 -19.10796 Alpha occ. eigenvalues -- -19.07762 -19.07724 -19.05741 -14.43625 -14.39185 Alpha occ. eigenvalues -- -10.34247 -10.31266 -10.28707 -10.28167 -10.26907 Alpha occ. eigenvalues -- -10.26480 -10.26479 -10.26321 -10.19913 -6.71671 Alpha occ. eigenvalues -- -6.70314 -6.69494 -4.88107 -4.87952 -4.87561 Alpha occ. eigenvalues -- -4.86701 -4.86595 -4.86243 -4.85947 -4.85770 Alpha occ. eigenvalues -- -4.85388 -1.25781 -1.22045 -1.17601 -1.14989 Alpha occ. eigenvalues -- -1.13862 -1.12968 -1.12463 -1.11990 -1.07875 Alpha occ. eigenvalues -- -1.04816 -1.04226 -1.03051 -1.01392 -0.97314 Alpha occ. eigenvalues -- -0.96258 -0.95793 -0.94525 -0.83691 -0.81490 Alpha occ. eigenvalues -- -0.78744 -0.78255 -0.75982 -0.74454 -0.72925 Alpha occ. eigenvalues -- -0.69614 -0.68775 -0.67836 -0.67568 -0.66566 Alpha occ. eigenvalues -- -0.65017 -0.62849 -0.61544 -0.59726 -0.58712 Alpha occ. eigenvalues -- -0.56710 -0.55816 -0.55578 -0.53950 -0.53821 Alpha occ. eigenvalues -- -0.52652 -0.51995 -0.51843 -0.50015 -0.49659 Alpha occ. eigenvalues -- -0.49194 -0.48546 -0.48169 -0.47852 -0.47417 Alpha occ. eigenvalues -- -0.46998 -0.46507 -0.45422 -0.44388 -0.43939 Alpha occ. eigenvalues -- -0.43359 -0.43223 -0.42193 -0.41875 -0.41575 Alpha occ. eigenvalues -- -0.40766 -0.40277 -0.39311 -0.38848 -0.38462 Alpha occ. eigenvalues -- -0.37156 -0.36367 -0.36280 -0.35475 -0.34103 Alpha occ. eigenvalues -- -0.33072 -0.30397 -0.29319 -0.29117 -0.28588 Alpha occ. eigenvalues -- -0.28549 -0.27871 -0.27854 -0.27778 -0.27580 Alpha occ. eigenvalues -- -0.26574 -0.25699 -0.25646 -0.25149 Alpha virt. eigenvalues -- -0.05194 0.00015 0.02342 0.02969 0.05410 Alpha virt. eigenvalues -- 0.05642 0.06759 0.06908 0.07604 0.08043 Alpha virt. eigenvalues -- 0.09598 0.10111 0.11355 0.11552 0.12050 Alpha virt. eigenvalues -- 0.12332 0.13034 0.13883 0.14311 0.14860 Alpha virt. eigenvalues -- 0.15225 0.16435 0.16930 0.17347 0.18020 Alpha virt. eigenvalues -- 0.18430 0.18873 0.19127 0.20034 0.20971 Alpha virt. eigenvalues -- 0.21592 0.21655 0.22522 0.23449 0.24332 Alpha virt. eigenvalues -- 0.24803 0.25816 0.26143 0.26906 0.27140 Alpha virt. eigenvalues -- 0.27820 0.28441 0.28978 0.32683 0.32944 Alpha virt. eigenvalues -- 0.33310 0.34700 0.35374 0.36101 0.36345 Alpha virt. eigenvalues -- 0.37144 0.38835 0.40289 0.41056 0.42029 Alpha virt. eigenvalues -- 0.43201 0.43671 0.45158 0.45494 0.46438 Alpha virt. eigenvalues -- 0.48318 0.49789 0.50952 0.51496 0.53295 Alpha virt. eigenvalues -- 0.54310 0.55525 0.56282 0.56515 0.57397 Alpha virt. eigenvalues -- 0.58308 0.58778 0.59983 0.60316 0.61352 Alpha virt. eigenvalues -- 0.61830 0.62425 0.62993 0.63879 0.64744 Alpha virt. eigenvalues -- 0.64982 0.65971 0.66809 0.67493 0.68426 Alpha virt. eigenvalues -- 0.69853 0.70935 0.71743 0.73535 0.75595 Alpha virt. eigenvalues -- 0.76236 0.77517 0.77753 0.78112 0.78500 Alpha virt. eigenvalues -- 0.79180 0.79914 0.80699 0.81705 0.82744 Alpha virt. eigenvalues -- 0.82951 0.83271 0.83350 0.84397 0.84604 Alpha virt. eigenvalues -- 0.85409 0.85722 0.86995 0.87272 0.87427 Alpha virt. eigenvalues -- 0.87754 0.88688 0.89482 0.90502 0.91089 Alpha virt. eigenvalues -- 0.92789 0.93713 0.93982 0.94535 0.94766 Alpha virt. eigenvalues -- 0.95587 0.96044 0.96527 0.97088 0.97382 Alpha virt. eigenvalues -- 0.98226 0.99472 1.01056 1.01350 1.02308 Alpha virt. eigenvalues -- 1.02820 1.03108 1.03543 1.04008 1.04482 Alpha virt. eigenvalues -- 1.05162 1.06225 1.06758 1.07132 1.07806 Alpha virt. eigenvalues -- 1.08273 1.09260 1.09471 1.10318 1.12340 Alpha virt. eigenvalues -- 1.12576 1.13409 1.13593 1.15675 1.16455 Alpha virt. eigenvalues -- 1.16493 1.17320 1.17711 1.18109 1.19430 Alpha virt. eigenvalues -- 1.19657 1.21090 1.22940 1.24155 1.24754 Alpha virt. eigenvalues -- 1.25288 1.25595 1.26529 1.26961 1.27704 Alpha virt. eigenvalues -- 1.29345 1.29656 1.30273 1.31415 1.32287 Alpha virt. eigenvalues -- 1.32743 1.33504 1.34174 1.34458 1.35063 Alpha virt. eigenvalues -- 1.36222 1.36471 1.38727 1.39721 1.40270 Alpha virt. eigenvalues -- 1.40669 1.41619 1.42146 1.43059 1.43548 Alpha virt. eigenvalues -- 1.44576 1.45597 1.48035 1.48892 1.50482 Alpha virt. eigenvalues -- 1.52215 1.52789 1.55881 1.57015 1.58663 Alpha virt. eigenvalues -- 1.62078 1.62281 1.62450 1.64297 1.64570 Alpha virt. eigenvalues -- 1.65184 1.65658 1.66021 1.66793 1.69188 Alpha virt. eigenvalues -- 1.70595 1.72203 1.72715 1.74139 1.74702 Alpha virt. eigenvalues -- 1.75371 1.75809 1.76914 1.77337 1.78060 Alpha virt. eigenvalues -- 1.79207 1.79650 1.80195 1.81023 1.81660 Alpha virt. eigenvalues -- 1.81778 1.82823 1.83723 1.84131 1.85704 Alpha virt. eigenvalues -- 1.87027 1.87229 1.87477 1.88880 1.89269 Alpha virt. eigenvalues -- 1.89385 1.90032 1.90545 1.91176 1.91583 Alpha virt. eigenvalues -- 1.91895 1.93091 1.93889 1.97276 1.98202 Alpha virt. eigenvalues -- 1.98389 1.99664 2.00519 2.01513 2.02358 Alpha virt. eigenvalues -- 2.03179 2.04534 2.05631 2.07023 2.09062 Alpha virt. eigenvalues -- 2.09664 2.10165 2.11121 2.12615 2.14668 Alpha virt. eigenvalues -- 2.16626 2.17158 2.18143 2.19719 2.21154 Alpha virt. eigenvalues -- 2.22635 2.22919 2.24093 2.25306 2.25714 Alpha virt. eigenvalues -- 2.26538 2.26991 2.29149 2.29783 2.30333 Alpha virt. eigenvalues -- 2.31728 2.32811 2.33977 2.35389 2.36584 Alpha virt. eigenvalues -- 2.38616 2.40053 2.42984 2.45473 2.47259 Alpha virt. eigenvalues -- 2.48029 2.49016 2.50264 2.51410 2.53342 Alpha virt. eigenvalues -- 2.55003 2.56076 2.56902 2.59833 2.60341 Alpha virt. eigenvalues -- 2.62025 2.62938 2.64860 2.64909 2.67936 Alpha virt. eigenvalues -- 2.68941 2.70064 2.70954 2.72255 2.72709 Alpha virt. eigenvalues -- 2.74099 2.75719 2.78453 2.80349 2.81660 Alpha virt. eigenvalues -- 2.82421 2.83210 2.84141 2.87377 2.89536 Alpha virt. eigenvalues -- 2.90703 2.91493 2.91999 2.92220 2.96030 Alpha virt. eigenvalues -- 2.98104 3.00323 3.02370 3.02624 3.06999 Alpha virt. eigenvalues -- 3.09697 3.21045 3.31600 3.37583 3.41469 Alpha virt. eigenvalues -- 3.46537 3.60372 3.67573 3.67820 3.74384 Alpha virt. eigenvalues -- 3.80349 3.83565 3.88165 3.92182 3.95182 Alpha virt. eigenvalues -- 3.96530 3.98318 3.99373 4.05012 4.07506 Alpha virt. eigenvalues -- 4.12647 4.14844 4.18531 4.21608 4.25682 Alpha virt. eigenvalues -- 4.27978 4.34436 4.40807 4.46378 4.57029 Alpha virt. eigenvalues -- 4.66366 4.73437 4.79453 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 0.885784 2 P 0.868137 3 P 0.793304 4 O -0.312405 5 O -0.300385 6 O -0.374626 7 O -0.513217 8 O -0.518377 9 O -0.480675 10 O -0.505353 11 O -0.608636 12 O -0.612771 13 O -0.503050 14 O -0.540604 15 O -0.538933 16 O -0.581675 17 O -0.533957 18 O -0.537388 19 N -0.504905 20 N -0.609366 21 C -0.064816 22 C 0.253300 23 C 0.102274 24 C 0.071306 25 C 0.102244 26 C 0.779238 27 C 0.608673 28 C 0.104207 29 C -0.229082 30 H 0.457926 31 H 0.456335 32 H 0.463556 33 H 0.452365 34 H 0.393962 35 H 0.397455 36 H 0.351894 37 H 0.161088 38 H 0.179191 39 H 0.165158 40 H 0.155554 41 H 0.176581 42 H 0.151226 43 H 0.181809 44 H 0.157652 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 0.885784 2 P 0.868137 3 P 0.793304 4 O -0.312405 5 O -0.300385 6 O -0.374626 7 O -0.055291 8 O -0.062042 9 O -0.028310 10 O -0.041797 11 O -0.214674 12 O -0.215316 13 O -0.503050 14 O -0.540604 15 O -0.538933 16 O -0.581675 17 O -0.533957 18 O -0.537388 19 N -0.504905 20 N -0.257472 21 C 0.275464 22 C 0.418458 23 C 0.257828 24 C 0.247887 25 C 0.253469 26 C 0.779238 27 C 0.608673 28 C 0.286015 29 C -0.071430 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 15861.7740 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4536 Y= -1.3693 Z= -2.7071 Tot= 3.3640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.206189905 RMS 0.043824260 Step number 1 out of a maximum of 239 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 0.00999 0.01328 0.01341 Eigenvalues --- 0.01355 0.01985 0.02468 0.02533 0.02560 Eigenvalues --- 0.02604 0.02662 0.02664 0.02740 0.02803 Eigenvalues --- 0.02856 0.02986 0.03468 0.04184 0.04447 Eigenvalues --- 0.04904 0.04949 0.05027 0.05266 0.05266 Eigenvalues --- 0.05301 0.05311 0.05337 0.05397 0.05444 Eigenvalues --- 0.05478 0.05489 0.05529 0.05625 0.06029 Eigenvalues --- 0.06151 0.06393 0.07876 0.09053 0.10759 Eigenvalues --- 0.11771 0.12578 0.12642 0.13268 0.13533 Eigenvalues --- 0.14044 0.14726 0.15001 0.15150 0.15289 Eigenvalues --- 0.15864 0.15919 0.15947 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16998 0.19627 0.20134 Eigenvalues --- 0.22108 0.22377 0.22379 0.22574 0.22637 Eigenvalues --- 0.22691 0.22788 0.22822 0.23456 0.24583 Eigenvalues --- 0.24968 0.24993 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25758 0.26882 0.27727 0.27945 Eigenvalues --- 0.33629 0.33894 0.34231 0.34297 0.34303 Eigenvalues --- 0.34618 0.37795 0.38051 0.41350 0.41494 Eigenvalues --- 0.41651 0.48477 0.48509 0.48829 0.50914 Eigenvalues --- 0.51205 0.51392 0.54301 0.55773 0.58026 Eigenvalues --- 0.60957 0.61188 0.63380 0.76882 0.77090 Eigenvalues --- 0.77139 0.77198 0.91656 0.92756 0.93087 Eigenvalues --- 0.93941 0.94299 0.94788 0.95920 0.97524 Eigenvalues --- 0.98708 0.99104 0.99904 1.00044 1.00161 Eigenvalues --- 1.005291000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=1.647D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.415D+00. Angle between NR and scaled steps= 47.39 degrees. Angle between quadratic step and forces= 7.17 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05751947 RMS(Int)= 0.00030795 Iteration 2 RMS(Cart)= 0.00084751 RMS(Int)= 0.00004751 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00004751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75388 0.17158 0.00000 0.07323 0.07323 2.82711 R2 2.74868 0.19775 0.00000 0.08398 0.08398 2.83265 R3 2.73347 0.16218 0.00000 0.06784 0.06784 2.80131 R4 2.72321 0.06674 0.00000 0.02762 0.02762 2.75084 R5 2.74018 0.20619 0.00000 0.08683 0.08683 2.82701 R6 2.75879 0.13619 0.00000 0.05840 0.05840 2.81719 R7 2.72861 0.17493 0.00000 0.07281 0.07281 2.80142 R8 2.72275 0.07175 0.00000 0.02968 0.02968 2.75243 R9 2.75242 0.18631 0.00000 0.07940 0.07940 2.83182 R10 2.72128 0.19029 0.00000 0.07861 0.07861 2.79989 R11 2.72700 0.16765 0.00000 0.06967 0.06967 2.79666 R12 2.72377 0.07448 0.00000 0.03085 0.03085 2.75462 R13 2.52537 0.07240 0.00000 0.03628 0.03628 2.56165 R14 1.66196 0.11743 0.00000 0.05370 0.05370 1.71566 R15 1.66163 0.11830 0.00000 0.05408 0.05408 1.71571 R16 1.66342 0.11610 0.00000 0.05315 0.05315 1.71657 R17 1.66224 0.11666 0.00000 0.05336 0.05336 1.71559 R18 2.69573 -0.00012 0.00000 -0.00007 -0.00007 2.69566 R19 1.85187 -0.00920 0.00000 -0.00477 -0.00477 1.84710 R20 2.69370 -0.00017 0.00000 -0.00009 -0.00009 2.69361 R21 1.85368 -0.01052 0.00000 -0.00546 -0.00546 1.84822 R22 2.71538 -0.00382 0.00000 -0.00221 -0.00221 2.71316 R23 2.70904 -0.00638 0.00000 -0.00357 -0.00357 2.70547 R24 2.31013 0.02447 0.00000 0.01038 0.01038 2.32050 R25 2.30802 0.03542 0.00000 0.01499 0.01499 2.32300 R26 2.69760 0.00804 0.00000 0.00439 0.00439 2.70199 R27 2.54216 0.04938 0.00000 0.02495 0.02494 2.56711 R28 2.54154 0.04682 0.00000 0.02307 0.02303 2.56457 R29 2.48437 0.07971 0.00000 0.03945 0.03948 2.52386 R30 2.47460 0.09237 0.00000 0.04540 0.04544 2.52003 R31 1.76891 0.08579 0.00000 0.04237 0.04237 1.81128 R32 2.92259 -0.01489 0.00000 -0.00878 -0.00878 2.91381 R33 2.06822 0.00374 0.00000 0.00213 0.00213 2.07035 R34 2.06832 0.00291 0.00000 0.00165 0.00165 2.06998 R35 2.93848 -0.00208 0.00000 -0.00117 -0.00116 2.93732 R36 2.07961 -0.00093 0.00000 -0.00053 -0.00053 2.07908 R37 2.92017 0.00083 0.00000 0.00047 0.00047 2.92064 R38 2.07509 0.00250 0.00000 0.00142 0.00142 2.07652 R39 2.92256 -0.00624 0.00000 -0.00356 -0.00356 2.91900 R40 2.06299 0.00087 0.00000 0.00049 0.00049 2.06348 R41 2.06942 0.00254 0.00000 0.00145 0.00145 2.07087 R42 2.57571 0.08201 0.00000 0.04238 0.04238 2.61810 R43 2.55026 0.01418 0.00000 0.00664 0.00661 2.55687 R44 1.88134 0.08095 0.00000 0.04260 0.04260 1.92395 R45 1.88101 0.07701 0.00000 0.04052 0.04052 1.92152 A1 1.90328 -0.01623 0.00000 -0.01065 -0.01081 1.89247 A2 1.97121 -0.03272 0.00000 -0.02058 -0.02068 1.95053 A3 1.92290 0.01058 0.00000 0.00680 0.00689 1.92979 A4 1.91624 0.00016 0.00000 -0.00038 -0.00063 1.91561 A5 1.86162 0.01218 0.00000 0.00816 0.00812 1.86974 A6 1.88542 0.02893 0.00000 0.01852 0.01852 1.90394 A7 1.93175 -0.02294 0.00000 -0.01477 -0.01495 1.91680 A8 1.91673 -0.00266 0.00000 -0.00227 -0.00254 1.91419 A9 1.86098 0.01064 0.00000 0.00714 0.00715 1.86814 A10 1.95397 -0.02701 0.00000 -0.01708 -0.01724 1.93674 A11 1.91049 0.01992 0.00000 0.01273 0.01282 1.92331 A12 1.88702 0.02527 0.00000 0.01632 0.01635 1.90336 A13 1.88266 -0.00751 0.00000 -0.00515 -0.00530 1.87736 A14 1.95107 -0.03224 0.00000 -0.02044 -0.02053 1.93054 A15 1.95660 -0.00203 0.00000 -0.00111 -0.00106 1.95553 A16 1.88587 -0.00776 0.00000 -0.00504 -0.00522 1.88065 A17 1.87684 0.02670 0.00000 0.01726 0.01723 1.89406 A18 1.90783 0.02433 0.00000 0.01542 0.01539 1.92321 A19 2.27735 0.04106 0.00000 0.02465 0.02465 2.30201 A20 2.25054 0.04260 0.00000 0.02558 0.02558 2.27612 A21 2.24522 0.00638 0.00000 0.00383 0.00383 2.24906 A22 2.10221 0.00468 0.00000 0.00297 0.00297 2.10519 A23 2.10333 0.00473 0.00000 0.00300 0.00300 2.10633 A24 2.09429 0.00453 0.00000 0.00288 0.00288 2.09717 A25 2.10496 -0.00018 0.00000 -0.00011 -0.00011 2.10485 A26 1.83340 0.00592 0.00000 0.00376 0.00376 1.83715 A27 1.83147 0.00678 0.00000 0.00430 0.00430 1.83577 A28 1.87742 -0.01289 0.00000 -0.00806 -0.00806 1.86936 A29 2.14520 -0.02072 0.00000 -0.01201 -0.01199 2.13321 A30 2.09259 -0.00304 0.00000 -0.00140 -0.00138 2.09121 A31 2.04438 0.02373 0.00000 0.01339 0.01335 2.05773 A32 2.12741 0.02055 0.00000 0.01384 0.01390 2.14131 A33 2.08282 -0.01407 0.00000 -0.00933 -0.00936 2.07346 A34 2.07293 -0.00648 0.00000 -0.00451 -0.00455 2.06838 A35 1.95822 -0.00627 0.00000 -0.00384 -0.00384 1.95438 A36 1.91352 0.00185 0.00000 0.00108 0.00107 1.91460 A37 1.92237 0.00334 0.00000 0.00215 0.00215 1.92452 A38 1.89441 -0.00063 0.00000 -0.00050 -0.00050 1.89391 A39 1.87944 0.00271 0.00000 0.00171 0.00171 1.88116 A40 1.89444 -0.00093 0.00000 -0.00056 -0.00056 1.89389 A41 1.91507 -0.00340 0.00000 -0.00208 -0.00207 1.91300 A42 1.82085 0.00836 0.00000 0.00520 0.00520 1.82605 A43 1.84379 0.00337 0.00000 0.00236 0.00235 1.84613 A44 2.09903 -0.00692 0.00000 -0.00438 -0.00439 2.09465 A45 1.93675 -0.00346 0.00000 -0.00248 -0.00248 1.93427 A46 1.82934 0.00401 0.00000 0.00267 0.00266 1.83200 A47 1.96794 -0.00990 0.00000 -0.00628 -0.00628 1.96166 A48 1.79074 0.00914 0.00000 0.00569 0.00569 1.79643 A49 1.90441 0.00073 0.00000 0.00053 0.00053 1.90494 A50 1.98303 -0.00050 0.00000 -0.00021 -0.00021 1.98282 A51 1.88881 0.00459 0.00000 0.00287 0.00287 1.89168 A52 1.92701 -0.00418 0.00000 -0.00268 -0.00268 1.92433 A53 1.97455 0.00071 0.00000 0.00029 0.00029 1.97484 A54 1.97692 -0.00368 0.00000 -0.00241 -0.00241 1.97451 A55 1.83254 0.00691 0.00000 0.00476 0.00476 1.83730 A56 1.81050 -0.00275 0.00000 -0.00173 -0.00173 1.80877 A57 1.97168 -0.00312 0.00000 -0.00207 -0.00207 1.96961 A58 1.90036 0.00159 0.00000 0.00093 0.00093 1.90129 A59 1.94246 0.00987 0.00000 0.00624 0.00623 1.94869 A60 2.00989 -0.00803 0.00000 -0.00524 -0.00523 2.00466 A61 1.86537 0.00368 0.00000 0.00261 0.00260 1.86797 A62 1.82891 -0.00504 0.00000 -0.00311 -0.00310 1.82581 A63 1.92177 -0.00180 0.00000 -0.00118 -0.00119 1.92059 A64 1.89499 0.00112 0.00000 0.00053 0.00053 1.89552 A65 2.18615 -0.01805 0.00000 -0.01108 -0.01109 2.17506 A66 1.98759 0.05107 0.00000 0.03043 0.03041 2.01800 A67 2.10918 -0.03299 0.00000 -0.01932 -0.01929 2.08989 A68 2.07254 0.01510 0.00000 0.00870 0.00868 2.08123 A69 2.11443 0.01766 0.00000 0.01024 0.01022 2.12465 A70 2.09619 -0.03276 0.00000 -0.01895 -0.01890 2.07729 A71 2.14157 0.00774 0.00000 0.00330 0.00324 2.14481 A72 2.12126 -0.01920 0.00000 -0.01138 -0.01135 2.10991 A73 2.02024 0.01147 0.00000 0.00809 0.00812 2.02836 A74 2.04394 0.01370 0.00000 0.00772 0.00770 2.05164 A75 2.12172 -0.00944 0.00000 -0.00550 -0.00549 2.11623 A76 2.11751 -0.00426 0.00000 -0.00222 -0.00221 2.11531 D1 2.98619 -0.01496 0.00000 -0.00986 -0.00972 2.97647 D2 0.85070 0.01866 0.00000 0.01222 0.01208 0.86277 D3 -1.25938 -0.00368 0.00000 -0.00235 -0.00234 -1.26172 D4 -0.99263 0.01910 0.00000 0.01220 0.01217 -0.98046 D5 1.17561 -0.03265 0.00000 -0.02096 -0.02096 1.15465 D6 -3.06887 0.00839 0.00000 0.00525 0.00528 -3.06359 D7 3.05600 -0.01855 0.00000 -0.01211 -0.01200 3.04399 D8 0.92777 0.02470 0.00000 0.01602 0.01600 0.94378 D9 -1.09594 -0.00605 0.00000 -0.00384 -0.00393 -1.09987 D10 -0.97729 0.02052 0.00000 0.01313 0.01307 -0.96422 D11 1.18891 -0.03157 0.00000 -0.02040 -0.02036 1.16855 D12 -3.05378 0.00285 0.00000 0.00169 0.00172 -3.05207 D13 2.89619 -0.01650 0.00000 -0.01087 -0.01070 2.88549 D14 0.75146 0.02272 0.00000 0.01488 0.01472 0.76618 D15 -1.34070 -0.00499 0.00000 -0.00317 -0.00317 -1.34388 D16 0.90248 0.02514 0.00000 0.01627 0.01624 0.91871 D17 3.05569 -0.02505 0.00000 -0.01623 -0.01614 3.03955 D18 -1.12164 -0.00027 0.00000 -0.00016 -0.00021 -1.12185 D19 -3.13944 -0.01933 0.00000 -0.01244 -0.01235 3.13139 D20 1.07285 0.01381 0.00000 0.00896 0.00889 1.08174 D21 -1.07640 0.00749 0.00000 0.00483 0.00480 -1.07160 D22 1.04250 0.02021 0.00000 0.01304 0.01302 1.05552 D23 -3.12859 -0.02714 0.00000 -0.01727 -0.01727 3.13732 D24 -1.07106 0.01172 0.00000 0.00748 0.00750 -1.06356 D25 -2.97286 -0.00673 0.00000 -0.00444 -0.00431 -2.97717 D26 1.24134 0.02637 0.00000 0.01709 0.01704 1.25839 D27 -0.79620 -0.01426 0.00000 -0.00900 -0.00907 -0.80526 D28 -3.02664 -0.00246 0.00000 -0.00167 -0.00167 -3.02831 D29 1.15028 0.00119 0.00000 0.00074 0.00074 1.15102 D30 -0.93324 -0.00088 0.00000 -0.00056 -0.00057 -0.93380 D31 1.18421 0.00358 0.00000 0.00241 0.00242 1.18663 D32 -3.04482 -0.00209 0.00000 -0.00133 -0.00132 -3.04614 D33 -0.97347 0.00225 0.00000 0.00153 0.00153 -0.97194 D34 -1.01393 -0.00466 0.00000 -0.00307 -0.00309 -1.01702 D35 -3.09194 0.00018 0.00000 0.00000 0.00001 -3.09194 D36 1.08494 0.00116 0.00000 0.00074 0.00075 1.08570 D37 -2.94372 0.00266 0.00000 0.00169 0.00169 -2.94203 D38 -0.67296 -0.00235 0.00000 -0.00150 -0.00151 -0.67447 D39 1.25065 0.00662 0.00000 0.00438 0.00438 1.25503 D40 2.87732 0.00186 0.00000 0.00124 0.00123 2.87855 D41 0.73732 0.00190 0.00000 0.00120 0.00121 0.73852 D42 -1.30660 0.00176 0.00000 0.00117 0.00117 -1.30543 D43 1.22570 0.00201 0.00000 0.00125 0.00125 1.22695 D44 -0.88448 -0.00124 0.00000 -0.00076 -0.00076 -0.88524 D45 -3.02648 0.00203 0.00000 0.00141 0.00141 -3.02507 D46 -1.86612 0.00202 0.00000 0.00129 0.00130 -1.86483 D47 2.30688 -0.00124 0.00000 -0.00071 -0.00071 2.30617 D48 0.16488 0.00204 0.00000 0.00146 0.00145 0.16634 D49 -0.06883 0.00356 0.00000 0.00244 0.00244 -0.06639 D50 3.09913 0.00093 0.00000 0.00059 0.00059 3.09972 D51 3.02428 0.00287 0.00000 0.00203 0.00202 3.02630 D52 -0.09095 0.00025 0.00000 0.00017 0.00017 -0.09078 D53 3.13316 0.00036 0.00000 0.00021 0.00021 3.13337 D54 0.00825 -0.00052 0.00000 -0.00037 -0.00037 0.00788 D55 0.03852 0.00157 0.00000 0.00094 0.00094 0.03946 D56 -3.08639 0.00069 0.00000 0.00036 0.00036 -3.08603 D57 -3.02726 -0.00219 0.00000 -0.00151 -0.00152 -3.02878 D58 0.09079 -0.00067 0.00000 -0.00036 -0.00035 0.09043 D59 0.10639 -0.00274 0.00000 -0.00190 -0.00191 0.10448 D60 -3.05875 -0.00123 0.00000 -0.00075 -0.00074 -3.05949 D61 3.10291 -0.00011 0.00000 -0.00006 -0.00005 3.10285 D62 -0.03303 -0.00076 0.00000 -0.00046 -0.00046 -0.03348 D63 -0.03079 0.00048 0.00000 0.00035 0.00036 -0.03043 D64 3.11646 -0.00017 0.00000 -0.00005 -0.00005 3.11642 D65 1.09301 -0.00032 0.00000 -0.00005 -0.00005 1.09295 D66 3.12122 0.00423 0.00000 0.00277 0.00277 3.12399 D67 -1.01519 0.00189 0.00000 0.00129 0.00129 -1.01390 D68 -3.07290 -0.00244 0.00000 -0.00150 -0.00150 -3.07439 D69 -1.04469 0.00211 0.00000 0.00133 0.00133 -1.04336 D70 1.10209 -0.00023 0.00000 -0.00015 -0.00015 1.10194 D71 -1.02521 -0.00240 0.00000 -0.00149 -0.00149 -1.02671 D72 1.00300 0.00215 0.00000 0.00133 0.00133 1.00433 D73 -3.13342 -0.00019 0.00000 -0.00014 -0.00014 -3.13356 D74 2.46693 -0.00113 0.00000 -0.00085 -0.00085 2.46609 D75 0.31777 0.00483 0.00000 0.00310 0.00310 0.32087 D76 -1.73715 0.00615 0.00000 0.00407 0.00407 -1.73308 D77 -1.66026 -0.00325 0.00000 -0.00217 -0.00217 -1.66243 D78 2.47376 0.00271 0.00000 0.00178 0.00178 2.47554 D79 0.41884 0.00403 0.00000 0.00275 0.00275 0.42158 D80 0.53281 -0.00951 0.00000 -0.00643 -0.00643 0.52638 D81 -1.61635 -0.00356 0.00000 -0.00248 -0.00248 -1.61883 D82 2.61191 -0.00223 0.00000 -0.00151 -0.00151 2.61040 D83 -2.67908 0.00341 0.00000 0.00237 0.00238 -2.67670 D84 -0.49591 -0.00390 0.00000 -0.00240 -0.00240 -0.49831 D85 1.53887 -0.00619 0.00000 -0.00403 -0.00402 1.53484 D86 1.47432 0.00973 0.00000 0.00639 0.00640 1.48072 D87 -2.62570 0.00242 0.00000 0.00162 0.00162 -2.62408 D88 -0.59092 0.00013 0.00000 -0.00001 -0.00000 -0.59092 D89 -0.65135 0.00723 0.00000 0.00480 0.00481 -0.64654 D90 1.53181 -0.00008 0.00000 0.00004 0.00003 1.53185 D91 -2.71659 -0.00236 0.00000 -0.00159 -0.00159 -2.71818 D92 0.10009 0.00527 0.00000 0.00350 0.00350 0.10359 D93 -2.03991 0.00138 0.00000 0.00108 0.00107 -2.03884 D94 2.19013 0.00555 0.00000 0.00380 0.00380 2.19393 D95 2.24770 0.00219 0.00000 0.00132 0.00132 2.24902 D96 0.10769 -0.00169 0.00000 -0.00110 -0.00110 0.10659 D97 -1.94545 0.00247 0.00000 0.00162 0.00163 -1.94383 D98 -1.93164 -0.00215 0.00000 -0.00158 -0.00157 -1.93321 D99 2.21154 -0.00604 0.00000 -0.00399 -0.00400 2.20755 D100 0.15840 -0.00188 0.00000 -0.00127 -0.00127 0.15713 D101 3.12806 -0.00068 0.00000 -0.00042 -0.00042 3.12764 D102 -0.01710 0.00001 0.00000 -0.00001 -0.00001 -0.01711 D103 -0.01933 -0.00004 0.00000 -0.00002 -0.00001 -0.01934 D104 3.11870 0.00065 0.00000 0.00040 0.00040 3.11909 D105 0.01529 0.00015 0.00000 0.00001 0.00001 0.01530 D106 -3.12275 -0.00053 0.00000 -0.00039 -0.00040 -3.12314 D107 3.14110 0.00071 0.00000 0.00039 0.00039 3.14149 D108 0.00306 0.00003 0.00000 -0.00002 -0.00002 0.00305 Item Value Threshold Converged? Maximum Force 0.206190 0.002500 NO RMS Force 0.043824 0.001667 NO Maximum Displacement 0.217681 0.010000 NO RMS Displacement 0.057733 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.732244 0.000000 3 P 2.721203 4.582975 0.000000 4 O 1.496042 1.495990 3.190162 0.000000 5 O 1.498976 3.898844 1.498536 2.429615 0.000000 6 O 3.229534 1.490791 5.004337 2.444002 4.465039 7 O 1.482388 3.226523 3.285003 2.465707 2.438568 8 O 3.307005 1.482446 5.602887 2.434950 4.611840 9 O 3.877309 5.920706 1.481636 4.469024 2.404364 10 O 3.268583 4.214350 1.479930 3.021519 2.448922 11 O 8.298618 7.318980 9.701329 8.130955 9.412232 12 O 7.505109 5.741273 8.971836 6.873326 8.689600 13 O 4.831379 4.287239 6.604523 4.858660 6.047222 14 O 1.455680 3.348569 3.847991 2.426390 2.377225 15 O 3.847752 1.456522 5.060800 2.374069 4.692986 16 O 3.279675 5.045368 1.457682 3.856775 2.451553 17 O 6.824941 6.505451 9.024554 7.119077 8.141563 18 O 8.563406 9.498957 10.154478 9.488266 9.396382 19 N 6.422869 6.489380 8.069123 6.840458 7.496530 20 N 7.463522 7.856887 9.380537 8.122388 8.552130 21 C 4.468850 2.568259 6.327688 3.752832 5.773379 22 C 6.115786 5.700967 7.685501 6.238974 7.233191 23 C 5.151601 3.862111 6.789523 4.751282 6.367421 24 C 7.174303 6.207026 8.847128 7.040875 8.389278 25 C 6.611087 5.136728 8.334951 6.184213 7.879678 26 C 6.784501 6.829754 8.742911 7.246969 7.966143 27 C 7.742259 8.483737 9.365361 8.556327 8.649318 28 C 6.724628 7.223385 8.026020 7.334086 7.584715 29 C 7.379811 8.190927 8.681097 8.179145 8.161745 30 H 2.095864 4.121767 3.521816 3.308867 2.704985 31 H 3.526852 2.096574 5.742616 2.694210 4.685850 32 H 4.100451 4.813949 2.093372 3.770305 3.292315 33 H 4.164620 6.471865 2.091104 4.999234 2.695428 34 H 8.748554 8.002873 10.153525 8.725713 9.838215 35 H 7.257512 5.223112 8.723240 6.456426 8.441786 36 H 7.955202 8.299944 10.017838 8.610769 9.090146 37 H 5.216055 2.917583 6.860253 4.251562 6.435164 38 H 4.678484 2.848754 6.873481 4.076950 6.104140 39 H 6.294685 5.971634 7.491029 6.400046 7.251574 40 H 5.297235 4.110256 6.504687 4.848995 6.327918 41 H 7.699870 6.741204 9.581457 7.620875 8.989498 42 H 6.782150 5.147062 8.763675 6.317184 8.151900 43 H 6.711448 7.249657 7.691991 7.284918 7.438296 44 H 7.807891 8.839327 8.844730 8.695721 8.430610 6 7 8 9 10 6 O 0.000000 7 O 3.008662 0.000000 8 O 2.449840 3.894720 0.000000 9 O 6.455130 4.524788 6.816857 0.000000 10 O 4.795194 4.013650 5.380717 2.392205 0.000000 11 O 5.855536 7.143524 7.767577 11.103432 9.803257 12 O 4.441581 6.742975 6.199445 10.449409 8.706198 13 O 2.921369 3.709526 4.716230 7.996546 6.876957 14 O 4.018901 2.393284 3.265423 4.691229 4.467192 15 O 2.417287 4.475226 2.393523 6.332893 4.262316 16 O 5.035936 3.167683 6.191091 2.385843 2.409205 17 O 5.450992 5.773017 6.275297 10.282860 9.514739 18 O 8.532909 7.284465 9.479450 11.037094 11.144804 19 N 5.210957 5.072817 6.761873 9.310642 8.639114 20 N 6.818819 6.226232 7.760814 10.473213 10.147591 21 C 1.355566 4.052152 3.028503 7.786733 6.112552 22 C 4.291184 4.855915 6.130574 9.037110 8.026210 23 C 2.404075 4.303297 4.429576 8.252821 6.749752 24 C 4.788559 6.070681 6.514396 10.257930 8.998157 25 C 3.776885 5.752728 5.454160 9.797244 8.267545 26 C 5.693392 5.554773 6.807527 9.951981 9.354024 27 C 7.436524 6.413179 8.539923 10.355808 10.258162 28 C 5.981039 5.273842 7.636383 9.153143 8.746267 29 C 7.058744 5.950462 8.487114 9.676062 9.561274 30 H 3.840199 0.907886 4.687083 4.578861 4.506722 31 H 3.294929 4.379541 0.907913 6.824770 5.493326 32 H 5.273614 4.688540 6.074034 2.766659 0.907853 33 H 6.942378 4.683791 7.279090 0.908370 3.244375 34 H 6.540797 7.505510 8.408112 11.513281 10.375084 35 H 4.067738 6.674919 5.676708 10.203466 8.324377 36 H 7.348328 6.815152 8.040448 11.089139 10.787597 37 H 2.009736 4.960426 3.419805 8.319209 6.419506 38 H 2.016463 4.331428 2.738387 8.286974 6.756970 39 H 4.521771 4.989326 6.633620 8.827722 7.800318 40 H 2.649876 4.425385 4.980884 7.967212 6.381179 41 H 5.413957 6.626613 6.824185 10.974305 9.787268 42 H 3.966437 6.056639 5.167326 10.216321 8.688491 43 H 5.974529 5.236951 7.850659 8.807095 8.380772 44 H 7.735103 6.368177 9.220904 9.736196 9.804629 11 12 13 14 15 11 O 0.000000 12 O 2.707676 0.000000 13 O 3.554315 3.567579 0.000000 14 O 8.947257 8.204502 5.398068 0.000000 15 O 7.948589 5.996272 5.325473 4.552840 0.000000 16 O 8.926026 8.506975 6.082526 4.540472 5.617301 17 O 4.226527 5.127914 3.068518 6.787160 7.685656 18 O 6.911320 8.769140 6.029784 8.467060 10.848287 19 N 3.400228 4.904202 2.341696 6.792354 7.627025 20 N 5.215651 6.788026 4.231820 7.405706 9.151038 21 C 4.886080 3.262674 2.471697 5.071280 3.228463 22 C 2.488831 3.564767 1.435745 6.683514 6.666879 23 C 3.457207 2.458880 1.431671 5.857271 4.574074 24 C 1.426483 2.503778 2.367353 7.697003 6.980100 25 C 2.480332 1.425398 2.329897 7.176531 5.723136 26 C 4.111908 5.473098 3.008394 6.871668 8.049760 27 C 5.763165 7.565476 4.841146 7.771283 9.792313 28 C 4.173603 5.924470 3.290641 7.173700 8.375024 29 C 5.321654 7.194953 4.455477 7.654611 9.430540 30 H 7.363986 7.274621 4.010274 2.718071 5.381728 31 H 8.667845 7.070533 5.585180 3.245936 2.726622 32 H 10.008357 8.895480 7.299568 5.351920 4.682553 33 H 11.371842 10.902923 8.234230 4.817479 7.024183 34 H 0.977443 3.670355 3.974615 9.340681 8.733458 35 H 3.672582 0.978037 3.885945 7.958806 5.301547 36 H 5.834231 7.308055 4.896794 7.739551 9.610546 37 H 5.151795 3.002566 3.392047 5.872740 3.065114 38 H 5.157567 3.674603 2.697471 4.965042 3.672341 39 H 2.489156 3.686640 2.032414 7.061932 6.821109 40 H 3.551330 2.578653 2.070996 6.230621 4.624754 41 H 2.011874 3.150838 2.978938 8.040647 7.582636 42 H 3.227241 2.036526 2.815577 7.150323 5.758783 43 H 4.208643 5.922766 3.472370 7.347136 8.310074 44 H 6.040312 7.981022 5.250072 8.134448 10.065825 16 17 18 19 20 16 O 0.000000 17 O 8.596088 0.000000 18 O 9.420768 4.377895 0.000000 19 N 7.317673 2.291024 3.960836 0.000000 20 N 8.765875 2.170266 2.211616 2.330079 0.000000 21 C 6.239823 4.755279 8.329232 4.768338 6.408287 22 C 6.963441 2.826534 5.390629 1.429833 3.654912 23 C 6.367872 4.038998 7.401118 3.572047 5.516653 24 C 8.211882 3.044068 6.317093 2.585326 4.385870 25 C 7.886476 3.772293 7.513387 3.693968 5.481182 26 C 8.149355 1.227957 3.445951 1.358455 1.335568 27 C 8.612260 3.412704 1.229281 2.732264 1.333544 28 C 7.101907 3.479910 3.479125 1.357112 2.658488 29 C 7.768656 3.950042 2.285196 2.380468 2.343142 30 H 3.225405 5.790615 6.735893 4.957097 5.922209 31 H 6.516010 6.998802 10.089138 7.567988 8.434849 32 H 2.641921 10.065997 11.670125 9.055883 10.689051 33 H 2.690296 10.349730 10.758441 9.352171 10.364878 34 H 9.310536 4.132088 6.302997 3.188167 4.772551 35 H 8.393573 5.633951 9.429393 5.555627 7.407603 36 H 9.495229 2.345809 2.402845 3.190375 0.958486 37 H 6.825551 5.597655 9.319732 5.642145 7.352067 38 H 6.892989 4.248095 8.076289 4.772898 6.067598 39 H 6.613222 3.895652 5.866425 2.091271 4.417695 40 H 5.946209 4.926158 7.886147 4.007985 6.165201 41 H 9.012149 2.458169 6.015470 2.743630 3.975536 42 H 8.463478 3.543877 7.674356 4.120467 5.524868 43 H 6.638769 4.340241 4.294748 2.072910 3.676093 44 H 7.838300 4.965270 2.565634 3.299129 3.270373 21 22 23 24 25 21 C 0.000000 22 C 3.695143 0.000000 23 C 1.541920 2.306578 0.000000 24 C 3.796993 1.554363 2.445224 0.000000 25 C 2.583582 2.435989 1.545535 1.544667 0.000000 26 C 5.167892 2.441573 4.220884 3.125488 4.150275 27 C 7.184839 4.161887 6.198022 5.129708 6.317555 28 C 5.758116 2.411620 4.535980 3.692028 4.837657 29 C 6.903310 3.674829 5.782010 4.854900 6.054191 30 H 4.776520 4.976667 4.830308 6.323426 6.214409 31 H 3.927289 7.000826 5.337258 7.401933 6.344665 32 H 6.533604 8.373352 7.084964 9.312175 8.577986 33 H 8.249784 9.214750 8.634075 10.514227 10.167121 34 H 5.633632 2.681027 4.175424 1.929834 3.289446 35 H 2.894513 4.201719 2.568815 3.306189 1.928343 36 H 6.890719 4.418550 6.122682 4.963378 5.987888 37 H 1.095583 4.441646 2.156523 4.251441 2.810257 38 H 1.095384 3.903217 2.146865 3.906290 2.781198 39 H 4.075442 1.100201 2.596495 2.123616 2.896186 40 H 2.157264 2.667744 1.098845 2.922156 2.184511 41 H 4.354578 2.219592 3.221701 1.091947 2.161721 42 H 2.661701 3.100771 2.179549 2.160328 1.095855 43 H 5.848913 2.616615 4.565094 3.937567 4.995901 44 H 7.685098 4.482468 6.552253 5.705634 6.904208 26 27 28 29 30 26 C 0.000000 27 C 2.342186 0.000000 28 C 2.326464 2.341839 0.000000 29 C 2.728615 1.385436 1.353037 0.000000 30 H 5.421790 5.952961 4.963158 5.472939 0.000000 31 H 7.551020 9.206531 8.413682 9.201179 5.134349 32 H 9.864041 10.758209 9.114008 9.973908 5.159371 33 H 9.954672 10.162510 9.101117 9.503040 4.564420 34 H 3.844527 5.218080 3.802029 4.804085 7.615750 35 H 6.075097 8.225157 6.598928 7.874768 7.303850 36 H 1.983903 1.979192 3.616633 3.206909 6.524877 37 H 6.072224 8.155851 6.646607 7.846502 5.735374 38 H 4.876360 6.988418 5.891927 6.920869 5.001263 39 H 3.347302 4.655125 2.506919 3.858258 5.092398 40 H 4.909080 6.670053 4.725253 6.039156 4.951458 41 H 2.798678 4.906378 3.963920 4.920112 6.836864 42 H 4.230144 6.534814 5.394667 6.494349 6.545660 43 H 3.259868 3.249327 1.018108 2.020975 4.937192 44 H 3.745021 2.101205 2.071227 1.016827 5.798100 31 32 33 34 35 31 H 0.000000 32 H 6.227343 0.000000 33 H 7.285954 3.631655 0.000000 34 H 9.299613 10.597895 11.713390 0.000000 35 H 6.512125 8.512392 10.717707 4.631934 0.000000 36 H 8.663170 11.372982 10.966128 5.391093 7.896947 37 H 4.245507 6.747511 8.866811 6.005550 2.343022 38 H 3.602541 7.275004 8.694968 5.829860 3.352067 39 H 7.511763 8.040879 9.023092 2.702935 4.347152 40 H 5.870415 6.588698 8.389926 4.306517 2.688313 41 H 7.674455 10.164071 11.192282 2.182921 3.904195 42 H 6.011342 9.075713 10.583209 3.930139 2.253043 43 H 8.643311 8.661078 8.777815 3.906169 6.590376 44 H 9.916161 10.175489 9.498237 5.488582 8.667110 36 37 38 39 40 36 H 0.000000 37 H 7.820340 0.000000 38 H 6.414202 1.778262 0.000000 39 H 5.265252 4.713696 4.534920 0.000000 40 H 6.867170 2.487764 3.048346 2.480046 0.000000 41 H 4.381552 4.832865 4.193973 3.017540 3.892969 42 H 5.870417 2.859853 2.437861 3.795212 3.058552 43 H 4.634260 6.675078 6.163868 2.264326 4.512437 44 H 4.060352 8.623883 7.777689 4.476153 6.690003 41 42 43 44 41 H 0.000000 42 H 2.254519 0.000000 43 H 4.438265 5.717151 0.000000 44 H 5.846835 7.415967 2.329924 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.716926 -0.747616 0.883257 2 15 0 2.152112 1.925054 0.937827 3 15 0 4.436866 -1.491312 -1.089981 4 8 0 2.998327 0.711915 0.713773 5 8 0 3.855725 -1.521718 0.290947 6 8 0 0.890021 1.813240 0.152282 7 8 0 1.447698 -1.142343 0.226962 8 8 0 1.865048 2.073089 2.384661 9 8 0 5.562399 -2.454301 -1.122743 10 8 0 4.981622 -0.149876 -1.396544 11 8 0 -4.557594 2.032406 -1.983779 12 8 0 -2.715882 3.917703 -1.363085 13 8 0 -1.756627 0.655626 -0.283128 14 8 0 2.650834 -1.095120 2.295304 15 8 0 2.925265 3.073947 0.486458 16 8 0 3.463309 -1.882319 -2.101978 17 8 0 -4.018639 0.005901 1.685872 18 8 0 -5.130527 -4.173220 1.004247 19 7 0 -3.574760 -0.814993 -0.406470 20 7 0 -4.623689 -2.037801 1.276906 21 6 0 -0.250634 2.536507 0.267831 22 6 0 -3.012495 0.392149 -0.927131 23 6 0 -1.374589 1.989735 -0.635099 24 6 0 -3.799132 1.728033 -0.814614 25 6 0 -2.701641 2.772686 -0.514267 26 6 0 -4.065833 -0.899168 0.857318 27 6 0 -4.635584 -3.148607 0.539134 28 6 0 -3.576222 -1.940604 -1.164594 29 6 0 -4.082930 -3.117843 -0.730929 30 1 0 1.197900 -2.014411 0.190120 31 1 0 2.538929 2.072951 2.993094 32 1 0 5.250837 0.058283 -2.238204 33 1 0 5.415042 -3.334454 -0.953179 34 1 0 -5.264652 1.358225 -2.014510 35 1 0 -1.947002 4.453525 -1.083309 36 1 0 -5.026682 -2.061644 2.146229 37 1 0 -0.056995 3.578413 -0.010087 38 1 0 -0.611293 2.513660 1.301886 39 1 0 -2.783206 0.286772 -1.998001 40 1 0 -1.019853 2.000515 -1.675054 41 1 0 -4.521235 1.727213 0.004480 42 1 0 -2.833160 3.132662 0.512387 43 1 0 -3.175200 -1.941013 -2.100396 44 1 0 -4.056336 -3.949799 -1.314949 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1867888 0.0774318 0.0642388 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3853.2600448855 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2613.91157193 A.U. after 13 cycles Convg = 0.6773D-08 -V/T = 2.0051 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.133182427 RMS 0.029050455 Step number 2 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00287 0.00998 0.01328 0.01341 Eigenvalues --- 0.01355 0.01990 0.02467 0.02533 0.02563 Eigenvalues --- 0.02608 0.02662 0.02664 0.02740 0.02804 Eigenvalues --- 0.02856 0.02985 0.03489 0.04189 0.04473 Eigenvalues --- 0.04923 0.04963 0.05049 0.05266 0.05284 Eigenvalues --- 0.05301 0.05311 0.05337 0.05397 0.05444 Eigenvalues --- 0.05478 0.05489 0.05529 0.05644 0.06030 Eigenvalues --- 0.06126 0.06365 0.07874 0.09024 0.10723 Eigenvalues --- 0.11748 0.12898 0.12926 0.13530 0.13533 Eigenvalues --- 0.14030 0.14768 0.14957 0.15069 0.15321 Eigenvalues --- 0.15700 0.15732 0.15804 0.15955 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16043 0.17022 0.19595 0.20118 Eigenvalues --- 0.22097 0.22331 0.22372 0.22505 0.22535 Eigenvalues --- 0.22614 0.22668 0.22712 0.23473 0.24586 Eigenvalues --- 0.24962 0.24974 0.24998 0.25000 0.25000 Eigenvalues --- 0.25434 0.25740 0.26890 0.27726 0.27939 Eigenvalues --- 0.33629 0.33894 0.34231 0.34297 0.34304 Eigenvalues --- 0.34619 0.37783 0.38047 0.41344 0.41493 Eigenvalues --- 0.41649 0.48493 0.48792 0.49155 0.50976 Eigenvalues --- 0.51204 0.51390 0.54390 0.55793 0.57906 Eigenvalues --- 0.61027 0.62028 0.63400 0.76939 0.77112 Eigenvalues --- 0.77174 0.80039 0.81538 0.91917 0.92894 Eigenvalues --- 0.93567 0.94487 0.95000 0.95897 0.96855 Eigenvalues --- 0.98109 0.98946 0.99948 1.00098 1.00212 Eigenvalues --- 1.009491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.99050 -1.99050 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.287 Iteration 1 RMS(Cart)= 0.11162315 RMS(Int)= 0.00260687 Iteration 2 RMS(Cart)= 0.00662232 RMS(Int)= 0.00046154 Iteration 3 RMS(Cart)= 0.00001736 RMS(Int)= 0.00046146 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00046146 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82711 0.11234 0.04182 -0.00099 0.04084 2.86795 R2 2.83265 0.12695 0.04796 -0.00342 0.04454 2.87719 R3 2.80131 0.10719 0.03874 0.00002 0.03876 2.84007 R4 2.75084 0.03809 0.01578 -0.00515 0.01062 2.76146 R5 2.82701 0.13318 0.04959 -0.00276 0.04683 2.87385 R6 2.81719 0.09120 0.03335 0.00111 0.03446 2.85165 R7 2.80142 0.11515 0.04158 -0.00039 0.04120 2.84262 R8 2.75243 0.04077 0.01695 -0.00568 0.01127 2.76370 R9 2.83182 0.12171 0.04535 -0.00131 0.04404 2.87586 R10 2.79989 0.12224 0.04490 -0.00299 0.04191 2.84180 R11 2.79666 0.10973 0.03979 -0.00091 0.03888 2.83554 R12 2.75462 0.04342 0.01762 -0.00498 0.01264 2.76726 R13 2.56165 0.05323 0.02072 0.00782 0.02853 2.59018 R14 1.71566 0.07137 0.03067 -0.00701 0.02365 1.73931 R15 1.71571 0.07192 0.03089 -0.00704 0.02385 1.73955 R16 1.71657 0.07079 0.03036 -0.00671 0.02365 1.74022 R17 1.71559 0.07096 0.03048 -0.00691 0.02357 1.73916 R18 2.69566 -0.00065 -0.00004 -0.00118 -0.00121 2.69445 R19 1.84710 -0.00698 -0.00272 -0.00148 -0.00421 1.84289 R20 2.69361 -0.00096 -0.00005 -0.00174 -0.00179 2.69182 R21 1.84822 -0.00796 -0.00312 -0.00166 -0.00478 1.84345 R22 2.71316 -0.00320 -0.00126 -0.00340 -0.00468 2.70849 R23 2.70547 -0.00528 -0.00204 -0.00348 -0.00552 2.69995 R24 2.32050 0.00756 0.00593 -0.00784 -0.00191 2.31859 R25 2.32300 0.01405 0.00856 -0.00847 0.00009 2.32309 R26 2.70199 0.00705 0.00251 0.00358 0.00609 2.70808 R27 2.56711 0.03573 0.01425 0.00471 0.01896 2.58607 R28 2.56457 0.03118 0.01315 0.00042 0.01351 2.57808 R29 2.52386 0.05233 0.02255 -0.00065 0.02196 2.54582 R30 2.52003 0.06311 0.02595 0.00248 0.02849 2.54852 R31 1.81128 0.05630 0.02420 -0.00070 0.02349 1.83477 R32 2.91381 -0.01330 -0.00502 -0.01050 -0.01552 2.89829 R33 2.07035 0.00259 0.00122 0.00028 0.00149 2.07184 R34 2.06998 0.00183 0.00094 -0.00024 0.00070 2.07068 R35 2.93732 -0.00170 -0.00066 0.00013 -0.00050 2.93682 R36 2.07908 -0.00068 -0.00030 -0.00018 -0.00048 2.07860 R37 2.92064 0.00072 0.00027 0.00070 0.00093 2.92157 R38 2.07652 0.00210 0.00081 0.00113 0.00194 2.07846 R39 2.91900 -0.00466 -0.00203 0.00140 -0.00062 2.91838 R40 2.06348 0.00048 0.00028 -0.00023 0.00005 2.06353 R41 2.07087 0.00211 0.00083 0.00105 0.00188 2.07274 R42 2.61810 0.05770 0.02421 0.00544 0.02964 2.64774 R43 2.55687 0.00657 0.00378 -0.00432 -0.00061 2.55626 R44 1.92395 0.05651 0.02433 0.00507 0.02940 1.95335 R45 1.92152 0.05395 0.02314 0.00518 0.02832 1.94984 A1 1.89247 -0.01536 -0.00617 -0.03017 -0.03810 1.85437 A2 1.95053 -0.02874 -0.01181 -0.03690 -0.05016 1.90037 A3 1.92979 0.01141 0.00394 0.02650 0.03106 1.96085 A4 1.91561 -0.00235 -0.00036 -0.01874 -0.02131 1.89430 A5 1.86974 0.01072 0.00464 0.02170 0.02644 1.89618 A6 1.90394 0.02561 0.01058 0.03927 0.05011 1.95405 A7 1.91680 -0.02051 -0.00854 -0.03247 -0.04287 1.87393 A8 1.91419 -0.00504 -0.00145 -0.02355 -0.02725 1.88694 A9 1.86814 0.00941 0.00408 0.01922 0.02369 1.89183 A10 1.93674 -0.02391 -0.00984 -0.03213 -0.04383 1.89291 A11 1.92331 0.01900 0.00732 0.03452 0.04237 1.96568 A12 1.90336 0.02253 0.00934 0.03655 0.04618 1.94955 A13 1.87736 -0.00886 -0.00303 -0.02505 -0.02961 1.84776 A14 1.93054 -0.02797 -0.01173 -0.03634 -0.04923 1.88130 A15 1.95553 0.00046 -0.00061 0.01331 0.01320 1.96873 A16 1.88065 -0.00889 -0.00298 -0.02163 -0.02638 1.85428 A17 1.89406 0.02331 0.00984 0.03496 0.04478 1.93884 A18 1.92321 0.02182 0.00879 0.03329 0.04218 1.96540 A19 2.30201 0.02631 0.01408 -0.00324 0.01084 2.31284 A20 2.27612 0.02663 0.01461 -0.00566 0.00895 2.28507 A21 2.24906 0.00034 0.00219 -0.01336 -0.01117 2.23788 A22 2.10519 -0.00129 0.00170 -0.02360 -0.02190 2.08328 A23 2.10633 -0.00128 0.00171 -0.02374 -0.02202 2.08431 A24 2.09717 -0.00172 0.00164 -0.02535 -0.02371 2.07346 A25 2.10485 -0.00526 -0.00006 -0.02756 -0.02762 2.07723 A26 1.83715 0.00515 0.00214 0.00655 0.00870 1.84585 A27 1.83577 0.00612 0.00246 0.00866 0.01112 1.84689 A28 1.86936 -0.01086 -0.00460 -0.00698 -0.01166 1.85770 A29 2.13321 -0.01593 -0.00685 -0.00760 -0.01443 2.11878 A30 2.09121 -0.00173 -0.00079 0.00084 0.00006 2.09128 A31 2.05773 0.01764 0.00762 0.00641 0.01398 2.07171 A32 2.14131 0.01877 0.00794 0.01889 0.02696 2.16827 A33 2.07346 -0.01265 -0.00535 -0.01347 -0.01889 2.05457 A34 2.06838 -0.00611 -0.00260 -0.00544 -0.00811 2.06027 A35 1.95438 -0.00662 -0.00219 -0.01082 -0.01303 1.94135 A36 1.91460 0.00136 0.00061 -0.00682 -0.00627 1.90833 A37 1.92452 0.00264 0.00123 0.00243 0.00371 1.92823 A38 1.89391 0.00018 -0.00029 0.00066 0.00028 1.89419 A39 1.88116 0.00342 0.00098 0.01169 0.01267 1.89383 A40 1.89389 -0.00087 -0.00032 0.00352 0.00317 1.89705 A41 1.91300 -0.00262 -0.00118 -0.00160 -0.00263 1.91037 A42 1.82605 0.00709 0.00297 0.01345 0.01641 1.84246 A43 1.84613 0.00324 0.00134 0.02204 0.02317 1.86930 A44 2.09465 -0.00603 -0.00250 -0.01069 -0.01331 2.08133 A45 1.93427 -0.00359 -0.00142 -0.02175 -0.02322 1.91105 A46 1.83200 0.00362 0.00152 0.00478 0.00582 1.83783 A47 1.96166 -0.00845 -0.00358 -0.01376 -0.01730 1.94436 A48 1.79643 0.00780 0.00325 0.00931 0.01251 1.80894 A49 1.90494 0.00072 0.00030 0.00849 0.00885 1.91379 A50 1.98282 -0.00047 -0.00012 -0.00120 -0.00131 1.98152 A51 1.89168 0.00411 0.00164 0.00571 0.00735 1.89903 A52 1.92433 -0.00381 -0.00153 -0.00842 -0.00994 1.91439 A53 1.97484 0.00029 0.00016 -0.01025 -0.01033 1.96450 A54 1.97451 -0.00334 -0.00138 -0.01321 -0.01470 1.95982 A55 1.83730 0.00668 0.00272 0.03290 0.03572 1.87302 A56 1.80877 -0.00238 -0.00099 -0.00416 -0.00528 1.80349 A57 1.96961 -0.00292 -0.00118 -0.00829 -0.00942 1.96019 A58 1.90129 0.00133 0.00053 0.00155 0.00202 1.90331 A59 1.94869 0.00861 0.00356 0.00832 0.01175 1.96044 A60 2.00466 -0.00724 -0.00299 -0.01950 -0.02243 1.98223 A61 1.86797 0.00364 0.00149 0.02116 0.02257 1.89054 A62 1.82581 -0.00437 -0.00177 -0.00329 -0.00504 1.82077 A63 1.92059 -0.00166 -0.00068 -0.00296 -0.00385 1.91674 A64 1.89552 0.00079 0.00030 -0.00461 -0.00427 1.89125 A65 2.17506 -0.01232 -0.00633 -0.00078 -0.00723 2.16784 A66 2.01800 0.03847 0.01737 0.01607 0.03333 2.05133 A67 2.08989 -0.02612 -0.01102 -0.01485 -0.02586 2.06402 A68 2.08123 0.01065 0.00496 0.00264 0.00756 2.08879 A69 2.12465 0.01541 0.00584 0.01314 0.01894 2.14359 A70 2.07729 -0.02605 -0.01080 -0.01576 -0.02649 2.05080 A71 2.14481 0.00460 0.00185 -0.00207 -0.00032 2.14449 A72 2.10991 -0.01650 -0.00648 -0.02044 -0.02687 2.08304 A73 2.02836 0.01190 0.00464 0.02256 0.02725 2.05560 A74 2.05164 0.01115 0.00440 0.00743 0.01177 2.06342 A75 2.11623 -0.00830 -0.00314 -0.00913 -0.01224 2.10400 A76 2.11531 -0.00284 -0.00126 0.00170 0.00046 2.11577 D1 2.97647 -0.01420 -0.00555 -0.03544 -0.03965 2.93682 D2 0.86277 0.01708 0.00690 0.03132 0.03689 0.89967 D3 -1.26172 -0.00387 -0.00134 -0.01205 -0.01340 -1.27512 D4 -0.98046 0.01746 0.00695 0.02396 0.03019 -0.95027 D5 1.15465 -0.02914 -0.01197 -0.05231 -0.06371 1.09094 D6 -3.06359 0.00630 0.00302 -0.00317 -0.00001 -3.06360 D7 3.04399 -0.01763 -0.00686 -0.03845 -0.04424 2.99975 D8 0.94378 0.02193 0.00914 0.03607 0.04449 0.98826 D9 -1.09987 -0.00453 -0.00224 -0.00219 -0.00478 -1.10465 D10 -0.96422 0.01844 0.00746 0.02355 0.03007 -0.93415 D11 1.16855 -0.02795 -0.01163 -0.05290 -0.06367 1.10488 D12 -3.05207 0.00152 0.00098 -0.01111 -0.01004 -3.06211 D13 2.88549 -0.01532 -0.00611 -0.03511 -0.03981 2.84568 D14 0.76618 0.02044 0.00840 0.03730 0.04440 0.81057 D15 -1.34388 -0.00481 -0.00181 -0.01051 -0.01242 -1.35630 D16 0.91871 0.02195 0.00927 0.03481 0.04320 0.96191 D17 3.03955 -0.02281 -0.00922 -0.04271 -0.05093 2.98862 D18 -1.12185 0.00050 -0.00012 0.00398 0.00374 -1.11811 D19 3.13139 -0.01787 -0.00706 -0.03364 -0.03974 3.09165 D20 1.08174 0.01347 0.00508 0.02716 0.03130 1.11304 D21 -1.07160 0.00537 0.00274 0.00112 0.00385 -1.06774 D22 1.05552 0.01844 0.00744 0.03333 0.04015 1.09567 D23 3.13732 -0.02426 -0.00986 -0.03499 -0.04439 3.09294 D24 -1.06356 0.00966 0.00428 0.01190 0.01633 -1.04723 D25 -2.97717 -0.00776 -0.00246 -0.02122 -0.02258 -2.99976 D26 1.25839 0.02366 0.00973 0.04183 0.05081 1.30919 D27 -0.80526 -0.01140 -0.00518 -0.00620 -0.01172 -0.81698 D28 -3.02831 -0.00244 -0.00095 -0.01760 -0.01851 -3.04682 D29 1.15102 0.00073 0.00042 -0.00672 -0.00635 1.14467 D30 -0.93380 -0.00069 -0.00032 -0.00830 -0.00862 -0.94242 D31 1.18663 0.00336 0.00138 0.03429 0.03560 1.22223 D32 -3.04614 -0.00188 -0.00076 0.01238 0.01174 -3.03440 D33 -0.97194 0.00217 0.00087 0.02803 0.02886 -0.94308 D34 -1.01702 -0.00435 -0.00176 -0.03130 -0.03322 -1.05024 D35 -3.09194 0.00007 0.00000 -0.01940 -0.01946 -3.11139 D36 1.08570 0.00101 0.00043 -0.01648 -0.01583 1.06987 D37 -2.94203 0.00220 0.00096 0.02234 0.02326 -2.91877 D38 -0.67447 -0.00210 -0.00086 0.01726 0.01628 -0.65819 D39 1.25503 0.00599 0.00250 0.03641 0.03906 1.29409 D40 2.87855 0.00156 0.00070 -0.01138 -0.01066 2.86789 D41 0.73852 0.00169 0.00069 -0.00848 -0.00765 0.73087 D42 -1.30543 0.00178 0.00067 -0.00726 -0.00662 -1.31205 D43 1.22695 0.00159 0.00071 0.00547 0.00628 1.23322 D44 -0.88524 -0.00130 -0.00043 -0.00357 -0.00391 -0.88915 D45 -3.02507 0.00186 0.00080 0.01865 0.01933 -3.00575 D46 -1.86483 0.00174 0.00074 0.01361 0.01440 -1.85043 D47 2.30617 -0.00115 -0.00041 0.00457 0.00421 2.31039 D48 0.16634 0.00201 0.00083 0.02678 0.02745 0.19379 D49 -0.06639 0.00327 0.00139 0.03075 0.03198 -0.03441 D50 3.09972 0.00089 0.00034 0.00787 0.00826 3.10798 D51 3.02630 0.00262 0.00115 0.02262 0.02358 3.04987 D52 -0.09078 0.00024 0.00010 -0.00026 -0.00014 -0.09092 D53 3.13337 0.00021 0.00012 -0.00414 -0.00416 3.12921 D54 0.00788 -0.00057 -0.00021 -0.00830 -0.00855 -0.00067 D55 0.03946 0.00128 0.00054 0.00404 0.00453 0.04400 D56 -3.08603 0.00049 0.00021 -0.00012 0.00015 -3.08588 D57 -3.02878 -0.00207 -0.00087 -0.02145 -0.02254 -3.05132 D58 0.09043 -0.00050 -0.00020 -0.00075 -0.00091 0.08952 D59 0.10448 -0.00263 -0.00109 -0.02555 -0.02681 0.07767 D60 -3.05949 -0.00106 -0.00042 -0.00485 -0.00519 -3.06468 D61 3.10285 -0.00006 -0.00003 0.00285 0.00281 3.10566 D62 -0.03348 -0.00062 -0.00026 -0.00108 -0.00137 -0.03486 D63 -0.03043 0.00052 0.00020 0.00697 0.00714 -0.02329 D64 3.11642 -0.00004 -0.00003 0.00304 0.00296 3.11938 D65 1.09295 -0.00001 -0.00003 0.07913 0.07908 1.17203 D66 3.12399 0.00384 0.00158 0.08075 0.08230 -3.07690 D67 -1.01390 0.00165 0.00074 0.07332 0.07403 -0.93987 D68 -3.07439 -0.00239 -0.00085 0.06416 0.06331 -3.01108 D69 -1.04336 0.00145 0.00076 0.06578 0.06653 -0.97683 D70 1.10194 -0.00073 -0.00008 0.05835 0.05826 1.16020 D71 -1.02671 -0.00146 -0.00085 0.07501 0.07419 -0.95252 D72 1.00433 0.00238 0.00076 0.07663 0.07741 1.08174 D73 -3.13356 0.00019 -0.00008 0.06920 0.06915 -3.06441 D74 2.46609 -0.00133 -0.00048 -0.04157 -0.04199 2.42409 D75 0.32087 0.00419 0.00177 -0.01680 -0.01504 0.30583 D76 -1.73308 0.00548 0.00233 -0.01203 -0.00972 -1.74280 D77 -1.66243 -0.00291 -0.00124 -0.03951 -0.04073 -1.70316 D78 2.47554 0.00261 0.00101 -0.01475 -0.01378 2.46176 D79 0.42158 0.00390 0.00157 -0.00998 -0.00846 0.41313 D80 0.52638 -0.00904 -0.00367 -0.07294 -0.07666 0.44973 D81 -1.61883 -0.00352 -0.00142 -0.04817 -0.04970 -1.66854 D82 2.61040 -0.00222 -0.00086 -0.04340 -0.04438 2.56602 D83 -2.67670 0.00343 0.00136 0.01398 0.01536 -2.66134 D84 -0.49831 -0.00326 -0.00137 -0.00723 -0.00863 -0.50694 D85 1.53484 -0.00547 -0.00230 -0.01577 -0.01806 1.51679 D86 1.48072 0.00887 0.00365 0.02528 0.02896 1.50968 D87 -2.62408 0.00217 0.00093 0.00407 0.00497 -2.61911 D88 -0.59092 -0.00004 -0.00000 -0.00447 -0.00446 -0.59538 D89 -0.64654 0.00669 0.00275 0.02496 0.02770 -0.61884 D90 1.53185 -0.00001 0.00002 0.00375 0.00372 1.53556 D91 -2.71818 -0.00222 -0.00091 -0.00479 -0.00571 -2.72390 D92 0.10359 0.00490 0.00200 0.03283 0.03481 0.13841 D93 -2.03884 0.00161 0.00061 0.03658 0.03703 -2.00180 D94 2.19393 0.00541 0.00217 0.04386 0.04600 2.23993 D95 2.24902 0.00178 0.00076 0.01003 0.01081 2.25983 D96 0.10659 -0.00151 -0.00063 0.01377 0.01303 0.11962 D97 -1.94383 0.00229 0.00093 0.02105 0.02199 -1.92183 D98 -1.93321 -0.00225 -0.00090 -0.00111 -0.00198 -1.93519 D99 2.20755 -0.00555 -0.00228 0.00264 0.00024 2.20779 D100 0.15713 -0.00175 -0.00073 0.00991 0.00921 0.16634 D101 3.12764 -0.00057 -0.00024 -0.00090 -0.00116 3.12648 D102 -0.01711 -0.00002 -0.00000 -0.00007 -0.00010 -0.01721 D103 -0.01934 -0.00001 -0.00001 0.00309 0.00312 -0.01622 D104 3.11909 0.00053 0.00023 0.00393 0.00418 3.12327 D105 0.01530 -0.00002 0.00000 -0.00478 -0.00479 0.01050 D106 -3.12314 -0.00056 -0.00023 -0.00559 -0.00583 -3.12897 D107 3.14149 0.00049 0.00022 -0.00116 -0.00093 3.14056 D108 0.00305 -0.00005 -0.00001 -0.00197 -0.00197 0.00108 Item Value Threshold Converged? Maximum Force 0.133182 0.002500 NO RMS Force 0.029050 0.001667 NO Maximum Displacement 0.412065 0.010000 NO RMS Displacement 0.115171 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.781280 0.000000 3 P 2.769442 4.584722 0.000000 4 O 1.517653 1.520774 3.188156 0.000000 5 O 1.522544 3.928212 1.521839 2.431958 0.000000 6 O 3.223535 1.509027 4.958419 2.441314 4.441441 7 O 1.502901 3.238496 3.289849 2.457306 2.455947 8 O 3.308035 1.504247 5.619494 2.449076 4.636038 9 O 3.914966 5.921710 1.503814 4.459054 2.414329 10 O 3.283064 4.149413 1.500505 2.965899 2.441911 11 O 8.209670 7.296501 9.528748 8.070176 9.284178 12 O 7.469218 5.750981 8.834708 6.858169 8.611687 13 O 4.797525 4.313634 6.579019 4.856261 6.015505 14 O 1.461301 3.437541 3.915816 2.474918 2.424049 15 O 3.914031 1.462487 5.064024 2.419759 4.730912 16 O 3.343042 5.045639 1.464373 3.863113 2.487480 17 O 6.926384 6.570144 9.150872 7.201288 8.273952 18 O 8.627621 9.576924 10.346788 9.564826 9.522798 19 N 6.411659 6.528353 8.096387 6.857842 7.500843 20 N 7.526767 7.918242 9.524192 8.187102 8.663004 21 C 4.460115 2.591388 6.290904 3.762731 5.756610 22 C 6.068331 5.718685 7.633802 6.225383 7.180110 23 C 5.109268 3.873205 6.709823 4.735381 6.307941 24 C 7.150791 6.233288 8.776064 7.040783 8.346709 25 C 6.591881 5.153790 8.253388 6.181749 7.837298 26 C 6.833762 6.879328 8.844774 7.298207 8.049366 27 C 7.787197 8.556221 9.514628 8.620253 8.742885 28 C 6.676502 7.255507 8.040204 7.332705 7.552343 29 C 7.357276 8.232321 8.754700 8.195823 8.172527 30 H 2.112444 4.149966 3.522033 3.311499 2.719958 31 H 3.519448 2.114378 5.768738 2.703280 4.710754 32 H 4.129795 4.737552 2.106707 3.720059 3.297543 33 H 4.198383 6.488575 2.108035 4.997446 2.701813 34 H 8.688445 8.006677 10.019640 8.692881 9.743515 35 H 7.259965 5.255481 8.617065 6.472581 8.401223 36 H 8.052906 8.370392 10.200565 8.696306 9.244544 37 H 5.221874 2.928599 6.826785 4.271129 6.429131 38 H 4.658993 2.872644 6.844621 4.080423 6.089596 39 H 6.217323 6.000272 7.394013 6.378976 7.151786 40 H 5.208662 4.092215 6.357527 4.793893 6.206202 41 H 7.712532 6.788310 9.554415 7.649376 8.991983 42 H 6.799903 5.182929 8.726663 6.343663 8.155899 43 H 6.606369 7.248832 7.633269 7.238739 7.333628 44 H 7.772271 8.886900 8.914870 8.710495 8.424459 6 7 8 9 10 6 O 0.000000 7 O 2.938677 0.000000 8 O 2.444817 3.874252 0.000000 9 O 6.423762 4.560655 6.832557 0.000000 10 O 4.733357 4.000382 5.335345 2.403173 0.000000 11 O 5.811371 6.985278 7.731775 10.958268 9.673756 12 O 4.435509 6.616063 6.230913 10.335097 8.591043 13 O 2.931222 3.635457 4.657910 7.995190 6.874187 14 O 4.048032 2.456953 3.306533 4.742533 4.483185 15 O 2.472656 4.491521 2.455306 6.325388 4.196939 16 O 4.978303 3.177993 6.197420 2.447544 2.466853 17 O 5.482445 5.897238 6.249205 10.450480 9.601623 18 O 8.585569 7.418640 9.408701 11.276687 11.332882 19 N 5.227270 5.059799 6.696047 9.369621 8.692372 20 N 6.852258 6.339030 7.695499 10.659839 10.274153 21 C 1.370666 3.975167 3.017510 7.766892 6.069898 22 C 4.288224 4.766628 6.073505 9.014045 8.012430 23 C 2.398658 4.186659 4.402004 8.196881 6.692863 24 C 4.793041 5.991873 6.503421 10.215760 8.951300 25 C 3.776826 5.665414 5.457169 9.741438 8.196532 26 C 5.716837 5.633073 6.743948 10.092295 9.443206 27 C 7.485084 6.513328 8.472652 10.545504 10.413269 28 C 5.993334 5.228020 7.551016 9.196928 8.813556 29 C 7.078540 5.961170 8.394792 9.784318 9.674184 30 H 3.779058 0.920403 4.685688 4.618260 4.502333 31 H 3.299339 4.367264 0.920532 6.841534 5.448013 32 H 5.208725 4.684688 6.024052 2.781444 0.920326 33 H 6.915953 4.725602 7.305374 0.920885 3.263787 34 H 6.520569 7.387043 8.387005 11.408647 10.284865 35 H 4.089133 6.583085 5.747388 10.117882 8.226507 36 H 7.389774 6.971564 7.983591 11.319671 10.933568 37 H 2.018927 4.886092 3.424573 8.301686 6.379500 38 H 2.032332 4.267917 2.715283 8.271920 6.706945 39 H 4.532993 4.842750 6.592858 8.755281 7.780100 40 H 2.614101 4.240201 4.940350 7.845637 6.285396 41 H 5.436070 6.598776 6.831902 10.978230 9.766943 42 H 3.984361 6.018191 5.192807 10.204684 8.639134 43 H 5.954977 5.110260 7.743682 8.776012 8.403190 44 H 7.763289 6.367339 9.131108 9.838038 9.932132 11 12 13 14 15 11 O 0.000000 12 O 2.661036 0.000000 13 O 3.543779 3.575699 0.000000 14 O 8.894294 8.220448 5.360374 0.000000 15 O 7.953440 6.036410 5.388793 4.651226 0.000000 16 O 8.713022 8.315914 6.059775 4.619909 5.613864 17 O 4.204165 5.050967 3.065512 6.901677 7.739903 18 O 6.953143 8.766823 6.047622 8.460773 10.945679 19 N 3.402816 4.885783 2.340128 6.754536 7.695169 20 N 5.233754 6.757009 4.230023 7.434472 9.221599 21 C 4.850776 3.282438 2.448050 5.090685 3.299628 22 C 2.479587 3.551692 1.433269 6.633123 6.720562 23 C 3.424153 2.468265 1.428752 5.838055 4.629354 24 C 1.425841 2.484664 2.380102 7.699154 7.030757 25 C 2.467459 1.424448 2.339587 7.196149 5.764707 26 C 4.119459 5.431325 3.004562 6.901172 8.108895 27 C 5.802933 7.566445 4.859246 7.754189 9.887298 28 C 4.182150 5.920742 3.288260 7.074149 8.449338 29 C 5.335708 7.186128 4.452397 7.563575 9.509031 30 H 7.173302 7.126970 3.915668 2.785019 5.410481 31 H 8.644927 7.122949 5.530271 3.269028 2.787895 32 H 9.876093 8.760161 7.315534 5.382114 4.589643 33 H 11.217718 10.786859 8.225136 4.867103 7.033864 34 H 0.975217 3.620530 3.984620 9.310416 8.759959 35 H 3.626685 0.975510 3.916132 8.019276 5.358925 36 H 5.861732 7.274248 4.901160 7.810908 9.680044 37 H 5.103476 3.007389 3.371815 5.909158 3.134125 38 H 5.164142 3.752830 2.649718 4.973922 3.736419 39 H 2.462039 3.706287 2.047295 6.976017 6.904079 40 H 3.498521 2.574030 2.075579 6.166559 4.666678 41 H 2.037715 3.135841 2.990339 8.082946 7.642789 42 H 3.230504 2.052886 2.814744 7.213921 5.806470 43 H 4.189499 5.903476 3.450092 7.194095 8.361431 44 H 6.064287 7.989369 5.259397 8.016797 10.157660 16 17 18 19 20 16 O 0.000000 17 O 8.733541 0.000000 18 O 9.679081 4.428626 0.000000 19 N 7.366135 2.294793 3.985560 0.000000 20 N 8.949941 2.201919 2.229751 2.330981 0.000000 21 C 6.182480 4.693755 8.308571 4.735893 6.363792 22 C 6.908600 2.812855 5.418590 1.433056 3.658451 23 C 6.265406 3.996763 7.409945 3.560092 5.498993 24 C 8.114666 2.997788 6.330708 2.577870 4.375679 25 C 7.771230 3.705987 7.517289 3.682172 5.457837 26 C 8.278741 1.226945 3.482981 1.368488 1.347190 27 C 8.817739 3.462407 1.229328 2.757243 1.348619 28 C 7.153180 3.498929 3.504128 1.364262 2.663715 29 C 7.898614 3.980024 2.311160 2.386260 2.350973 30 H 3.223530 5.939295 6.883672 4.921068 6.052157 31 H 6.535222 6.976088 9.997832 7.498495 8.359352 32 H 2.699155 10.160145 11.906596 9.138983 10.845753 33 H 2.745505 10.534550 11.000749 9.401799 10.559457 34 H 9.141939 4.143529 6.372819 3.216150 4.822502 35 H 8.230939 5.569839 9.442304 5.554345 7.390268 36 H 9.717736 2.378135 2.423115 3.200634 0.970917 37 H 6.762082 5.489672 9.287247 5.604074 7.285019 38 H 6.849669 4.167797 7.999165 4.709165 5.980610 39 H 6.500420 3.876985 5.873964 2.077410 4.403965 40 H 5.765439 4.895950 7.918647 4.012519 6.166017 41 H 8.961971 2.393308 6.004726 2.719049 3.945103 42 H 8.394757 3.448362 7.647194 4.088386 5.473337 43 H 6.609823 4.354177 4.348319 2.076547 3.697343 44 H 7.973889 5.010757 2.595939 3.319636 3.292436 21 22 23 24 25 21 C 0.000000 22 C 3.666062 0.000000 23 C 1.533710 2.292289 0.000000 24 C 3.783754 1.554099 2.440586 0.000000 25 C 2.576031 2.430459 1.546029 1.544338 0.000000 26 C 5.115378 2.443314 4.194787 3.106198 4.114948 27 C 7.166564 4.190073 6.207796 5.145291 6.324663 28 C 5.733730 2.420611 4.533274 3.693898 4.838822 29 C 6.874185 3.682895 5.776959 4.853914 6.050307 30 H 4.699606 4.856058 4.698404 6.222097 6.113563 31 H 3.931664 6.946966 5.321555 7.401588 6.362909 32 H 6.487694 8.379911 7.031968 9.267276 8.498848 33 H 8.231497 9.180259 8.573237 10.467360 10.111630 34 H 5.611160 2.692650 4.157251 1.933748 3.282058 35 H 2.949109 4.204952 2.603588 3.296519 1.933459 36 H 6.844307 4.429024 6.106495 4.956970 5.962705 37 H 1.096373 4.411377 2.150122 4.217175 2.772639 38 H 1.095757 3.863415 2.149402 3.918776 2.819427 39 H 4.086924 1.099946 2.620341 2.127729 2.921819 40 H 2.156294 2.663206 1.099872 2.913030 2.178433 41 H 4.343454 2.212720 3.218958 1.091974 2.162944 42 H 2.653661 3.083452 2.177911 2.157596 1.096849 43 H 5.810833 2.606130 4.544060 3.923515 4.982682 44 H 7.672227 4.503945 6.562773 5.718922 6.917161 26 27 28 29 30 26 C 0.000000 27 C 2.382826 0.000000 28 C 2.350979 2.363410 0.000000 29 C 2.756835 1.401122 1.352714 0.000000 30 H 5.509681 6.055254 4.873284 5.456059 0.000000 31 H 7.483329 9.122493 8.318129 9.093151 5.142126 32 H 9.976284 10.957504 9.227090 10.138880 5.165175 33 H 10.101064 10.349508 9.123283 9.594252 4.607121 34 H 3.885788 5.285386 3.831532 4.841727 7.463649 35 H 6.046524 8.241905 6.613462 7.883963 7.197173 36 H 1.993584 1.998178 3.634353 3.228175 6.713400 37 H 5.995250 8.128106 6.630562 7.821725 5.660215 38 H 4.788290 6.918341 5.825359 6.841119 4.942726 39 H 3.339948 4.661629 2.492158 3.842654 4.887600 40 H 4.902021 6.701547 4.742475 6.056167 4.740904 41 H 2.756878 4.898707 3.947133 4.898292 6.795915 42 H 4.165355 6.513184 5.374928 6.466200 6.504008 43 H 3.286871 3.294534 1.033668 2.049777 4.744436 44 H 3.788299 2.120719 2.083645 1.031813 5.756859 31 32 33 34 35 31 H 0.000000 32 H 6.178864 0.000000 33 H 7.313662 3.659613 0.000000 34 H 9.289266 10.508745 11.598901 0.000000 35 H 6.605870 8.385810 10.634809 4.585237 0.000000 36 H 8.595674 11.544817 11.213450 5.452304 7.873706 37 H 4.271450 6.695980 8.851992 5.965389 2.379172 38 H 3.591826 7.223632 8.683899 5.842060 3.468853 39 H 7.472869 8.047839 8.925216 2.676205 4.387410 40 H 5.841879 6.499423 8.257302 4.269819 2.707574 41 H 7.692870 10.142814 11.196982 2.209425 3.895347 42 H 6.053178 9.013325 10.578255 3.934615 2.273379 43 H 8.527228 8.734453 8.715415 3.905766 6.589789 44 H 9.806772 10.364594 9.573805 5.532179 8.694582 36 37 38 39 40 36 H 0.000000 37 H 7.741567 0.000000 38 H 6.325554 1.781232 0.000000 39 H 5.261392 4.742459 4.530475 0.000000 40 H 6.869771 2.510661 3.053061 2.517013 0.000000 41 H 4.354548 4.788335 4.211234 3.007826 3.885931 42 H 5.813173 2.802606 2.487162 3.808265 3.054129 43 H 4.668014 6.655459 6.088389 2.224411 4.508217 44 H 4.095056 8.622343 7.710771 4.472005 6.722830 41 42 43 44 41 H 0.000000 42 H 2.252899 0.000000 43 H 4.413024 5.688934 0.000000 44 H 5.839487 7.405487 2.369550 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.683538 -0.851634 0.895994 2 15 0 2.188835 1.881239 1.044957 3 15 0 4.442155 -1.448496 -1.158471 4 8 0 3.010784 0.626746 0.793166 5 8 0 3.836496 -1.590445 0.230421 6 8 0 0.929386 1.767385 0.221557 7 8 0 1.427283 -1.126966 0.118352 8 8 0 1.806239 1.905558 2.499532 9 8 0 5.601473 -2.405369 -1.201270 10 8 0 5.030023 -0.071965 -1.263781 11 8 0 -4.367480 2.044097 -2.153031 12 8 0 -2.589366 3.892669 -1.444366 13 8 0 -1.732231 0.633359 -0.249443 14 8 0 2.578034 -1.302277 2.282065 15 8 0 2.997167 3.043767 0.678900 16 8 0 3.483242 -1.734440 -2.227634 17 8 0 -4.130261 0.171306 1.603481 18 8 0 -5.325589 -4.056008 1.043364 19 7 0 -3.592083 -0.777146 -0.415647 20 7 0 -4.759918 -1.909505 1.253904 21 6 0 -0.236800 2.475478 0.353245 22 6 0 -2.962398 0.396015 -0.945588 23 6 0 -1.314982 1.952963 -0.604236 24 6 0 -3.727208 1.748523 -0.913793 25 6 0 -2.625220 2.772682 -0.564937 26 6 0 -4.149611 -0.784243 0.834101 27 6 0 -4.774251 -3.067726 0.563186 28 6 0 -3.583230 -1.935892 -1.135675 29 6 0 -4.145970 -3.082070 -0.689092 30 1 0 1.158007 -1.997599 -0.010614 31 1 0 2.463989 1.849797 3.141119 32 1 0 5.338510 0.220464 -2.080066 33 1 0 5.436449 -3.306656 -1.109191 34 1 0 -5.101935 1.407179 -2.230225 35 1 0 -1.844451 4.444899 -1.141439 36 1 0 -5.209263 -1.885487 2.114248 37 1 0 -0.048653 3.530875 0.123522 38 1 0 -0.616555 2.401497 1.378425 39 1 0 -2.708955 0.230690 -2.003093 40 1 0 -0.910024 1.950468 -1.626841 41 1 0 -4.494810 1.772550 -0.137509 42 1 0 -2.804127 3.139374 0.453202 43 1 0 -3.120787 -1.954526 -2.059941 44 1 0 -4.114854 -3.947310 -1.250368 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1884243 0.0762699 0.0643441 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3839.4884566423 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.00067673 A.U. after 13 cycles Convg = 0.6622D-08 -V/T = 2.0055 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.101712548 RMS 0.021908714 Step number 3 out of a maximum of 239 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 0.00288 0.00983 0.01329 0.01339 Eigenvalues --- 0.01354 0.01995 0.02464 0.02531 0.02568 Eigenvalues --- 0.02617 0.02660 0.02665 0.02739 0.02805 Eigenvalues --- 0.02855 0.02993 0.03564 0.04217 0.04603 Eigenvalues --- 0.04995 0.05061 0.05127 0.05265 0.05298 Eigenvalues --- 0.05310 0.05322 0.05373 0.05384 0.05444 Eigenvalues --- 0.05478 0.05487 0.05527 0.05779 0.05992 Eigenvalues --- 0.06041 0.06261 0.07846 0.08875 0.10550 Eigenvalues --- 0.11702 0.13462 0.13874 0.13977 0.14163 Eigenvalues --- 0.14288 0.14641 0.14685 0.15092 0.15291 Eigenvalues --- 0.15421 0.15454 0.15713 0.15864 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16109 0.17142 0.19582 0.20024 Eigenvalues --- 0.22086 0.22116 0.22226 0.22255 0.22287 Eigenvalues --- 0.22367 0.22371 0.22416 0.23441 0.24596 Eigenvalues --- 0.24898 0.24963 0.25000 0.25000 0.25168 Eigenvalues --- 0.25378 0.25710 0.26946 0.27721 0.27931 Eigenvalues --- 0.33629 0.33895 0.34231 0.34298 0.34303 Eigenvalues --- 0.34619 0.37788 0.38075 0.41243 0.41482 Eigenvalues --- 0.41627 0.48493 0.48789 0.49188 0.50890 Eigenvalues --- 0.51211 0.51391 0.53898 0.55773 0.57163 Eigenvalues --- 0.61001 0.61768 0.63122 0.71217 0.76941 Eigenvalues --- 0.77113 0.77174 0.80084 0.91886 0.92890 Eigenvalues --- 0.93559 0.94471 0.94990 0.95775 0.96855 Eigenvalues --- 0.98087 0.98942 0.99958 1.00104 1.00186 Eigenvalues --- 1.027011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.730 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.73570 -2.73570 Cosine: 0.730 > 0.500 Length: 1.368 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.474 Iteration 1 RMS(Cart)= 0.07436220 RMS(Int)= 0.00201704 Iteration 2 RMS(Cart)= 0.00447084 RMS(Int)= 0.00104580 Iteration 3 RMS(Cart)= 0.00000979 RMS(Int)= 0.00104579 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00104579 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86795 0.08585 0.05294 0.01162 0.06456 2.93251 R2 2.87719 0.09688 0.05774 0.01251 0.07024 2.94744 R3 2.84007 0.08255 0.05025 0.01205 0.06230 2.90237 R4 2.76146 0.02312 0.01377 -0.00735 0.00642 2.76788 R5 2.87385 0.10171 0.06071 0.01323 0.07394 2.94779 R6 2.85165 0.07017 0.04467 0.01063 0.05530 2.90695 R7 2.84262 0.08946 0.05341 0.01422 0.06762 2.91024 R8 2.76370 0.02480 0.01461 -0.00779 0.00682 2.77052 R9 2.87586 0.09419 0.05709 0.01477 0.07186 2.94772 R10 2.84180 0.09379 0.05433 0.01257 0.06690 2.90870 R11 2.83554 0.08514 0.05040 0.01324 0.06365 2.89919 R12 2.76726 0.02705 0.01639 -0.00708 0.00931 2.77658 R13 2.59018 0.04164 0.03699 0.01107 0.04806 2.63825 R14 1.73931 0.05446 0.03066 0.00713 0.03779 1.77710 R15 1.73955 0.05499 0.03091 0.00746 0.03837 1.77792 R16 1.74022 0.05418 0.03066 0.00749 0.03815 1.77837 R17 1.73916 0.05441 0.03055 0.00769 0.03824 1.77741 R18 2.69445 -0.00235 -0.00157 -0.00819 -0.00977 2.68468 R19 1.84289 -0.00492 -0.00545 0.00023 -0.00523 1.83767 R20 2.69182 -0.00311 -0.00233 -0.01053 -0.01286 2.67896 R21 1.84345 -0.00540 -0.00619 0.00100 -0.00519 1.83826 R22 2.70849 -0.00384 -0.00607 -0.00572 -0.01187 2.69661 R23 2.69995 -0.00298 -0.00715 0.00373 -0.00320 2.69675 R24 2.31859 0.00311 -0.00248 -0.00512 -0.00760 2.31099 R25 2.32309 0.00690 0.00011 -0.00669 -0.00657 2.31652 R26 2.70808 0.00780 0.00790 0.01198 0.01987 2.72796 R27 2.58607 0.02746 0.02458 0.00607 0.03065 2.61672 R28 2.57808 0.02279 0.01752 0.00102 0.01843 2.59651 R29 2.54582 0.03771 0.02847 0.00018 0.02878 2.57460 R30 2.54852 0.04777 0.03693 0.00695 0.04400 2.59252 R31 1.83477 0.04203 0.03045 0.00427 0.03473 1.86950 R32 2.89829 -0.00977 -0.02011 -0.00177 -0.02189 2.87640 R33 2.07184 0.00207 0.00194 0.00093 0.00286 2.07471 R34 2.07068 0.00097 0.00091 -0.00195 -0.00104 2.06964 R35 2.93682 -0.00038 -0.00065 0.00598 0.00522 2.94204 R36 2.07860 -0.00052 -0.00062 -0.00014 -0.00077 2.07783 R37 2.92157 0.00045 0.00121 -0.00143 -0.00018 2.92139 R38 2.07846 0.00127 0.00252 -0.00119 0.00133 2.07979 R39 2.91838 -0.00190 -0.00080 0.00804 0.00719 2.92557 R40 2.06353 -0.00002 0.00007 -0.00194 -0.00188 2.06166 R41 2.07274 0.00158 0.00243 0.00035 0.00279 2.07553 R42 2.64774 0.04303 0.03843 0.00512 0.04353 2.69127 R43 2.55626 0.00388 -0.00079 -0.00337 -0.00428 2.55198 R44 1.95335 0.04129 0.03812 0.00198 0.04010 1.99345 R45 1.94984 0.03966 0.03671 0.00282 0.03954 1.98938 A1 1.85437 -0.01046 -0.04939 0.01835 -0.03487 1.81950 A2 1.90037 -0.02062 -0.06503 0.01065 -0.05745 1.84292 A3 1.96085 0.00808 0.04027 -0.00525 0.03622 1.99707 A4 1.89430 -0.00292 -0.02762 0.00351 -0.02863 1.86567 A5 1.89618 0.00675 0.03427 -0.01165 0.02291 1.91908 A6 1.95405 0.01755 0.06496 -0.01376 0.05182 2.00588 A7 1.87393 -0.01413 -0.05557 0.01978 -0.03995 1.83398 A8 1.88694 -0.00426 -0.03533 0.00984 -0.03030 1.85664 A9 1.89183 0.00641 0.03071 -0.00570 0.02571 1.91754 A10 1.89291 -0.01841 -0.05681 0.00107 -0.05956 1.83336 A11 1.96568 0.01337 0.05492 -0.00817 0.04783 2.01351 A12 1.94955 0.01533 0.05987 -0.01468 0.04592 1.99547 A13 1.84776 -0.00684 -0.03838 0.00533 -0.03646 1.81130 A14 1.88130 -0.01932 -0.06382 0.01754 -0.04900 1.83230 A15 1.96873 0.00076 0.01711 0.00265 0.02080 1.98953 A16 1.85428 -0.00732 -0.03419 0.00114 -0.03684 1.81744 A17 1.93884 0.01511 0.05805 -0.01952 0.03862 1.97746 A18 1.96540 0.01513 0.05469 -0.00581 0.04922 2.01462 A19 2.31284 0.02270 0.01405 0.02305 0.03710 2.34995 A20 2.28507 0.02271 0.01161 0.02104 0.03264 2.31771 A21 2.23788 -0.00127 -0.01448 -0.01306 -0.02754 2.21034 A22 2.08328 -0.00136 -0.02840 -0.00876 -0.03716 2.04612 A23 2.08431 -0.00120 -0.02855 -0.00708 -0.03563 2.04868 A24 2.07346 -0.00165 -0.03074 -0.00883 -0.03957 2.03389 A25 2.07723 -0.00391 -0.03581 -0.00513 -0.04093 2.03630 A26 1.84585 0.00376 0.01127 0.00056 0.01183 1.85768 A27 1.84689 0.00452 0.01441 0.00142 0.01583 1.86272 A28 1.85770 -0.00648 -0.01511 0.01705 0.00116 1.85886 A29 2.11878 -0.01121 -0.01870 0.00166 -0.01710 2.10169 A30 2.09128 -0.00127 0.00008 -0.00040 -0.00042 2.09086 A31 2.07171 0.01245 0.01812 -0.00218 0.01567 2.08738 A32 2.16827 0.01363 0.03496 0.00147 0.03665 2.20493 A33 2.05457 -0.00914 -0.02449 -0.00036 -0.02499 2.02958 A34 2.06027 -0.00449 -0.01051 -0.00115 -0.01180 2.04847 A35 1.94135 -0.00460 -0.01689 0.00071 -0.01620 1.92515 A36 1.90833 0.00139 -0.00813 0.01323 0.00505 1.91338 A37 1.92823 0.00147 0.00481 -0.01335 -0.00844 1.91980 A38 1.89419 0.00009 0.00036 0.00545 0.00567 1.89986 A39 1.89383 0.00234 0.01643 -0.00538 0.01097 1.90480 A40 1.89705 -0.00064 0.00411 -0.00051 0.00348 1.90054 A41 1.91037 -0.00175 -0.00341 -0.00082 -0.00356 1.90681 A42 1.84246 0.00484 0.02127 0.00127 0.02184 1.86431 A43 1.86930 0.00205 0.03003 -0.00594 0.02374 1.89304 A44 2.08133 -0.00407 -0.01726 0.00422 -0.01293 2.06841 A45 1.91105 -0.00231 -0.03010 0.00719 -0.02321 1.88785 A46 1.83783 0.00213 0.00755 -0.00741 -0.00108 1.83674 A47 1.94436 -0.00519 -0.02243 0.00943 -0.01285 1.93151 A48 1.80894 0.00498 0.01622 -0.00681 0.00897 1.81790 A49 1.91379 0.00033 0.01147 -0.00232 0.00942 1.92320 A50 1.98152 -0.00036 -0.00169 -0.00006 -0.00157 1.97995 A51 1.89903 0.00267 0.00953 -0.00316 0.00629 1.90532 A52 1.91439 -0.00246 -0.01289 0.00282 -0.01001 1.90437 A53 1.96450 0.00011 -0.01339 -0.00213 -0.01602 1.94849 A54 1.95982 -0.00202 -0.01905 0.00313 -0.01593 1.94389 A55 1.87302 0.00438 0.04631 -0.01394 0.03243 1.90545 A56 1.80349 -0.00190 -0.00685 0.00217 -0.00581 1.79768 A57 1.96019 -0.00192 -0.01221 0.00438 -0.00728 1.95291 A58 1.90331 0.00104 0.00262 0.00777 0.01046 1.91377 A59 1.96044 0.00570 0.01523 -0.00362 0.01165 1.97209 A60 1.98223 -0.00467 -0.02908 0.00632 -0.02251 1.95972 A61 1.89054 0.00237 0.02926 -0.00703 0.02200 1.91254 A62 1.82077 -0.00300 -0.00653 0.00030 -0.00677 1.81399 A63 1.91674 -0.00118 -0.00499 0.00008 -0.00536 1.91138 A64 1.89125 0.00048 -0.00553 0.00449 -0.00073 1.89052 A65 2.16784 -0.00814 -0.00937 0.00626 -0.00332 2.16452 A66 2.05133 0.02702 0.04321 -0.00660 0.03640 2.08773 A67 2.06402 -0.01888 -0.03353 0.00031 -0.03325 2.03077 A68 2.08879 0.00753 0.00980 -0.00161 0.00812 2.09691 A69 2.14359 0.01155 0.02455 0.00382 0.02830 2.17189 A70 2.05080 -0.01908 -0.03434 -0.00221 -0.03643 2.01437 A71 2.14449 0.00392 -0.00042 0.00452 0.00389 2.14837 A72 2.08304 -0.01251 -0.03484 -0.00649 -0.04123 2.04181 A73 2.05560 0.00860 0.03532 0.00197 0.03739 2.09299 A74 2.06342 0.00799 0.01526 -0.00033 0.01481 2.07823 A75 2.10400 -0.00615 -0.01586 -0.00233 -0.01814 2.08586 A76 2.11577 -0.00184 0.00060 0.00264 0.00330 2.11907 D1 2.93682 -0.00881 -0.05141 0.00352 -0.04494 2.89187 D2 0.89967 0.01041 0.04783 -0.01562 0.02927 0.92893 D3 -1.27512 -0.00267 -0.01737 -0.00205 -0.01941 -1.29454 D4 -0.95027 0.01072 0.03914 -0.03408 0.00334 -0.94693 D5 1.09094 -0.02027 -0.08259 -0.01029 -0.09134 0.99960 D6 -3.06360 0.00341 -0.00002 -0.03196 -0.03179 -3.09539 D7 2.99975 -0.01074 -0.05735 0.01716 -0.03759 2.96216 D8 0.98826 0.01418 0.05767 -0.01210 0.04357 1.03183 D9 -1.10465 -0.00316 -0.00620 0.00858 0.00178 -1.10287 D10 -0.93415 0.01136 0.03899 -0.03691 -0.00007 -0.93421 D11 1.10488 -0.01982 -0.08254 -0.02018 -0.10071 1.00417 D12 -3.06211 -0.00010 -0.01302 -0.03543 -0.04832 -3.11043 D13 2.84568 -0.00958 -0.05161 0.00265 -0.04571 2.79997 D14 0.81057 0.01242 0.05755 -0.01996 0.03442 0.84499 D15 -1.35630 -0.00297 -0.01610 0.00369 -0.01249 -1.36878 D16 0.96191 0.01446 0.05601 -0.00568 0.04795 1.00986 D17 2.98862 -0.01418 -0.06603 0.02346 -0.03993 2.94868 D18 -1.11811 0.00014 0.00485 0.00381 0.00841 -1.10970 D19 3.09165 -0.01149 -0.05152 0.00537 -0.04389 3.04775 D20 1.11304 0.00876 0.04057 -0.00633 0.03198 1.14502 D21 -1.06774 0.00306 0.00500 -0.01362 -0.00861 -1.07636 D22 1.09567 0.01249 0.05205 0.00212 0.05240 1.14806 D23 3.09294 -0.01572 -0.05754 0.02490 -0.03115 3.06179 D24 -1.04723 0.00709 0.02117 0.00691 0.02836 -1.01887 D25 -2.99976 -0.00429 -0.02928 0.01203 -0.01466 -3.01442 D26 1.30919 0.01576 0.06586 -0.00257 0.06131 1.37050 D27 -0.81698 -0.00715 -0.01519 0.02433 0.00853 -0.80845 D28 -3.04682 -0.00190 -0.02399 -0.01833 -0.04233 -3.08914 D29 1.14467 -0.00002 -0.00823 -0.03414 -0.04245 1.10222 D30 -0.94242 -0.00101 -0.01117 -0.03361 -0.04469 -0.98711 D31 1.22223 0.00264 0.04615 0.03496 0.08120 1.30343 D32 -3.03440 -0.00104 0.01522 0.03838 0.05357 -2.98083 D33 -0.94308 0.00189 0.03741 0.04074 0.07810 -0.86499 D34 -1.05024 -0.00330 -0.04306 -0.02659 -0.07016 -1.12039 D35 -3.11139 -0.00023 -0.02522 -0.02880 -0.05395 3.11784 D36 1.06987 0.00049 -0.02052 -0.03361 -0.05369 1.01617 D37 -2.91877 0.00153 0.03016 0.03105 0.06122 -2.85755 D38 -0.65819 -0.00135 0.02110 0.03663 0.05783 -0.60036 D39 1.29409 0.00407 0.05063 0.02631 0.07739 1.37148 D40 2.86789 0.00102 -0.01382 -0.00664 -0.02045 2.84744 D41 0.73087 0.00115 -0.00992 -0.00741 -0.01717 0.71370 D42 -1.31205 0.00124 -0.00858 -0.00605 -0.01469 -1.32673 D43 1.23322 0.00086 0.00814 -0.03528 -0.02704 1.20619 D44 -0.88915 -0.00117 -0.00507 -0.03950 -0.04407 -0.93322 D45 -3.00575 0.00099 0.02506 -0.03877 -0.01383 -3.01957 D46 -1.85043 0.00114 0.01867 -0.01638 0.00207 -1.84836 D47 2.31039 -0.00089 0.00546 -0.02060 -0.01497 2.29542 D48 0.19379 0.00127 0.03559 -0.01987 0.01528 0.20906 D49 -0.03441 0.00193 0.04145 -0.01534 0.02601 -0.00840 D50 3.10798 0.00116 0.01071 0.03463 0.04515 -3.13005 D51 3.04987 0.00122 0.03056 -0.03398 -0.00355 3.04632 D52 -0.09092 0.00045 -0.00018 0.01600 0.01559 -0.07533 D53 3.12921 -0.00018 -0.00539 -0.01821 -0.02418 3.10503 D54 -0.00067 -0.00070 -0.01108 -0.01919 -0.03048 -0.03115 D55 0.04400 0.00087 0.00588 0.00005 0.00577 0.04977 D56 -3.08588 0.00035 0.00019 -0.00093 -0.00053 -3.08641 D57 -3.05132 -0.00139 -0.02922 0.02297 -0.00647 -3.05779 D58 0.08952 -0.00069 -0.00118 -0.02364 -0.02474 0.06478 D59 0.07767 -0.00182 -0.03476 0.01866 -0.01613 0.06154 D60 -3.06468 -0.00111 -0.00672 -0.02794 -0.03440 -3.09907 D61 3.10566 0.00004 0.00364 0.00601 0.00986 3.11551 D62 -0.03486 -0.00027 -0.00178 0.01406 0.01249 -0.02236 D63 -0.02329 0.00050 0.00926 0.01032 0.01969 -0.00360 D64 3.11938 0.00019 0.00384 0.01837 0.02233 -3.14148 D65 1.17203 -0.00045 0.10251 -0.11045 -0.00783 1.16420 D66 -3.07690 0.00211 0.10669 -0.11272 -0.00619 -3.08309 D67 -0.93987 0.00066 0.09597 -0.11144 -0.01554 -0.95540 D68 -3.01108 -0.00151 0.08207 -0.09013 -0.00794 -3.01903 D69 -0.97683 0.00105 0.08625 -0.09240 -0.00630 -0.98313 D70 1.16020 -0.00040 0.07553 -0.09112 -0.01564 1.14456 D71 -0.95252 -0.00092 0.09618 -0.09070 0.00570 -0.94682 D72 1.08174 0.00164 0.10036 -0.09297 0.00734 1.08908 D73 -3.06441 0.00019 0.08964 -0.09169 -0.00200 -3.06642 D74 2.42409 -0.00096 -0.05444 -0.04791 -0.10243 2.32166 D75 0.30583 0.00262 -0.01950 -0.05193 -0.07169 0.23414 D76 -1.74280 0.00342 -0.01260 -0.06448 -0.07720 -1.82000 D77 -1.70316 -0.00204 -0.05280 -0.04496 -0.09779 -1.80095 D78 2.46176 0.00154 -0.01786 -0.04898 -0.06705 2.39471 D79 0.41313 0.00234 -0.01096 -0.06153 -0.07255 0.34057 D80 0.44973 -0.00616 -0.09938 -0.03869 -0.13807 0.31166 D81 -1.66854 -0.00258 -0.06444 -0.04270 -0.10733 -1.77587 D82 2.56602 -0.00178 -0.05754 -0.05525 -0.11284 2.45318 D83 -2.66134 0.00261 0.01991 -0.02613 -0.00621 -2.66755 D84 -0.50694 -0.00179 -0.01118 -0.02028 -0.03159 -0.53853 D85 1.51679 -0.00335 -0.02341 -0.01488 -0.03837 1.47842 D86 1.50968 0.00588 0.03754 -0.03314 0.00447 1.51415 D87 -2.61911 0.00147 0.00645 -0.02730 -0.02091 -2.64002 D88 -0.59538 -0.00009 -0.00578 -0.02190 -0.02769 -0.62307 D89 -0.61884 0.00449 0.03591 -0.03110 0.00477 -0.61407 D90 1.53556 0.00009 0.00482 -0.02525 -0.02061 1.51495 D91 -2.72390 -0.00147 -0.00740 -0.01986 -0.02739 -2.75129 D92 0.13841 0.00347 0.04513 0.04336 0.08846 0.22686 D93 -2.00180 0.00118 0.04801 0.04395 0.09146 -1.91034 D94 2.23993 0.00382 0.05963 0.04167 0.10130 2.34123 D95 2.25983 0.00133 0.01401 0.04381 0.05774 2.31757 D96 0.11962 -0.00096 0.01689 0.04441 0.06074 0.18036 D97 -1.92183 0.00168 0.02851 0.04212 0.07058 -1.85126 D98 -1.93519 -0.00141 -0.00256 0.05368 0.05107 -1.88411 D99 2.20779 -0.00371 0.00031 0.05427 0.05408 2.26187 D100 0.16634 -0.00106 0.01194 0.05199 0.06392 0.23025 D101 3.12648 -0.00027 -0.00150 0.01108 0.00980 3.13629 D102 -0.01721 0.00002 -0.00013 0.00413 0.00407 -0.01314 D103 -0.01622 0.00005 0.00404 0.00275 0.00702 -0.00921 D104 3.12327 0.00034 0.00541 -0.00420 0.00129 3.12456 D105 0.01050 -0.00016 -0.00621 -0.00955 -0.01592 -0.00542 D106 -3.12897 -0.00045 -0.00756 -0.00254 -0.01005 -3.13903 D107 3.14056 0.00022 -0.00121 -0.00864 -0.00995 3.13061 D108 0.00108 -0.00007 -0.00255 -0.00163 -0.00408 -0.00300 Item Value Threshold Converged? Maximum Force 0.101713 0.002500 NO RMS Force 0.021909 0.001667 NO Maximum Displacement 0.397643 0.010000 NO RMS Displacement 0.074486 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.871120 0.000000 3 P 2.858615 4.658625 0.000000 4 O 1.551816 1.559901 3.251087 0.000000 5 O 1.559716 3.995102 1.559865 2.456096 0.000000 6 O 3.283475 1.538293 4.982307 2.459305 4.471205 7 O 1.535870 3.289749 3.324180 2.459320 2.486760 8 O 3.341460 1.540031 5.716424 2.481881 4.706723 9 O 3.983517 5.982607 1.539215 4.500337 2.438469 10 O 3.346980 4.159133 1.534186 2.987532 2.454448 11 O 8.176373 7.245003 9.390182 7.998932 9.203250 12 O 7.549186 5.773873 8.876343 6.902206 8.667837 13 O 4.807712 4.324740 6.537960 4.833849 6.004365 14 O 1.464701 3.576104 4.010515 2.536360 2.477383 15 O 4.009625 1.466094 5.143784 2.477321 4.794342 16 O 3.464441 5.160469 1.469302 3.963232 2.540834 17 O 6.850079 6.492689 9.085985 7.099781 8.222521 18 O 8.506749 9.537222 10.264712 9.461868 9.434799 19 N 6.392929 6.533936 8.051988 6.823726 7.480215 20 N 7.408442 7.852393 9.433934 8.070743 8.575343 21 C 4.525784 2.622778 6.337200 3.796907 5.806654 22 C 6.072118 5.726809 7.581705 6.202290 7.161722 23 C 5.169239 3.893521 6.720090 4.753275 6.340446 24 C 7.184749 6.260488 8.744491 7.047400 8.353312 25 C 6.641242 5.174667 8.263863 6.201095 7.866832 26 C 6.767774 6.832585 8.789712 7.216582 8.005531 27 C 7.696443 8.538127 9.445368 8.541928 8.675753 28 C 6.657474 7.278453 7.991000 7.307386 7.527075 29 C 7.298435 8.232913 8.688042 8.140947 8.121037 30 H 2.136632 4.224495 3.532486 3.327617 2.738519 31 H 3.528052 2.142333 5.874950 2.725434 4.774606 32 H 4.215383 4.754447 2.129280 3.762736 3.325271 33 H 4.254163 6.562116 2.132830 5.039956 2.718770 34 H 8.699430 7.998331 9.918386 8.663565 9.708112 35 H 7.403457 5.324795 8.744895 6.580753 8.529374 36 H 7.899505 8.271024 10.096137 8.547057 9.133036 37 H 5.298148 2.939125 6.892145 4.314235 6.490007 38 H 4.678575 2.900298 6.872256 4.087585 6.113086 39 H 6.253507 6.051558 7.352375 6.395069 7.149326 40 H 5.306332 4.111529 6.383263 4.831256 6.262356 41 H 7.773466 6.863295 9.554329 7.694843 9.031738 42 H 6.824045 5.210479 8.738647 6.358067 8.174225 43 H 6.610413 7.274566 7.581388 7.224566 7.317773 44 H 7.733253 8.915918 8.859086 8.680107 8.386181 6 7 8 9 10 6 O 0.000000 7 O 2.939367 0.000000 8 O 2.442910 3.866567 0.000000 9 O 6.463661 4.633551 6.919335 0.000000 10 O 4.720899 4.016758 5.392541 2.424048 0.000000 11 O 5.730383 6.897926 7.648227 10.878137 9.524281 12 O 4.454873 6.640584 6.195962 10.415314 8.614617 13 O 2.900962 3.597764 4.607660 8.004856 6.815817 14 O 4.160829 2.529935 3.401084 4.802372 4.550597 15 O 2.539305 4.554171 2.526197 6.373498 4.214199 16 O 5.039932 3.243461 6.306598 2.513394 2.539375 17 O 5.376562 5.808578 6.074260 10.437341 9.505412 18 O 8.525181 7.320100 9.247199 11.255234 11.256110 19 N 5.194771 5.011683 6.611845 9.389316 8.644451 20 N 6.761507 6.223257 7.516268 10.627922 10.174715 21 C 1.396099 3.986157 2.989145 7.833454 6.085650 22 C 4.259074 4.725308 6.012190 9.021904 7.953580 23 C 2.395972 4.195568 4.365618 8.247388 6.678190 24 C 4.789219 5.972700 6.472930 10.236924 8.908934 25 C 3.782407 5.662404 5.413655 9.791953 8.188653 26 C 5.639068 5.555266 6.592385 10.096372 9.370411 27 C 7.441252 6.429790 8.339985 10.538004 10.349761 28 C 5.977924 5.185240 7.481706 9.219030 8.775929 29 C 7.043494 5.894512 8.294026 9.789555 9.620837 30 H 3.802219 0.940402 4.703079 4.679926 4.513795 31 H 3.311704 4.356802 0.940837 6.924442 5.516031 32 H 5.200732 4.712519 6.094883 2.806106 0.940564 33 H 6.964273 4.798588 7.392426 0.941073 3.296664 34 H 6.478032 7.347467 8.343507 11.371520 10.172039 35 H 4.169459 6.671320 5.749694 10.275540 8.332728 36 H 7.276683 6.835432 7.760186 11.267418 10.813355 37 H 2.045537 4.909097 3.389552 8.380275 6.413038 38 H 2.047997 4.240149 2.666529 8.314801 6.707817 39 H 4.550285 4.826189 6.577651 8.776859 7.748804 40 H 2.613524 4.289837 4.917868 7.917836 6.281658 41 H 5.474315 6.602877 6.849470 11.028140 9.759095 42 H 3.998057 5.987946 5.144663 10.247608 8.638898 43 H 5.937002 5.083599 7.690264 8.803858 8.365289 44 H 7.756193 6.324884 9.060854 9.856090 9.899775 11 12 13 14 15 11 O 0.000000 12 O 2.620576 0.000000 13 O 3.505591 3.581524 0.000000 14 O 8.932650 8.338058 5.439870 0.000000 15 O 7.929590 6.108200 5.425601 4.773987 0.000000 16 O 8.584663 8.394890 6.037857 4.732842 5.746384 17 O 4.267220 4.937619 3.036685 6.890239 7.681089 18 O 7.084602 8.776830 6.056927 8.350102 10.929258 19 N 3.433531 4.878616 2.340650 6.787036 7.727791 20 N 5.337999 6.717438 4.209899 7.352337 9.179822 21 C 4.785837 3.281026 2.426242 5.205802 3.378143 22 C 2.464432 3.557938 1.426986 6.695814 6.758651 23 C 3.356897 2.472187 1.427057 5.950998 4.684704 24 C 1.420673 2.463918 2.396995 7.796493 7.090737 25 C 2.453243 1.417642 2.346412 7.295826 5.829051 26 C 4.191296 5.371175 2.988753 6.886020 8.085283 27 C 5.924556 7.585692 4.876544 7.685571 9.894688 28 C 4.211100 5.951267 3.295560 7.092762 8.500427 29 C 5.391011 7.204851 4.451941 7.533234 9.535555 30 H 7.100105 7.168143 3.900999 2.852434 5.491414 31 H 8.581916 7.109775 5.494590 3.320282 2.851176 32 H 9.707032 8.781804 7.253681 5.470440 4.615137 33 H 11.150561 10.876542 8.243206 4.910473 7.096670 34 H 0.972451 3.564317 3.994614 9.397546 8.769757 35 H 3.586466 0.972763 3.956135 8.187981 5.481178 36 H 5.999911 7.224536 4.880983 7.685258 9.603307 37 H 5.047320 3.014758 3.359046 6.022123 3.205755 38 H 5.139693 3.758073 2.631814 5.051369 3.813545 39 H 2.412079 3.785808 2.058902 7.058221 6.992268 40 H 3.383808 2.572525 2.081337 6.306783 4.712474 41 H 2.055886 3.101997 3.036524 8.214374 7.749371 42 H 3.251525 2.063892 2.799671 7.286136 5.890891 43 H 4.146028 5.922530 3.435927 7.237695 8.412943 44 H 6.125050 8.040120 5.280466 7.998023 10.212378 16 17 18 19 20 16 O 0.000000 17 O 8.688543 0.000000 18 O 9.613068 4.485503 0.000000 19 N 7.333723 2.303839 4.018564 0.000000 20 N 8.877134 2.235746 2.252531 2.334219 0.000000 21 C 6.263093 4.556526 8.246621 4.697027 6.264123 22 C 6.871253 2.809299 5.461570 1.443573 3.671513 23 C 6.308511 3.911127 7.411940 3.555016 5.458971 24 C 8.095060 2.999400 6.377726 2.579387 4.399359 25 C 7.809990 3.601653 7.510317 3.663679 5.410790 26 C 8.242500 1.222921 3.530562 1.384707 1.362417 27 C 8.761973 3.524157 1.225849 2.794275 1.371902 28 C 7.111370 3.523445 3.534801 1.374013 2.669841 29 C 7.838707 4.017090 2.346403 2.395381 2.363764 30 H 3.247540 5.887620 6.789423 4.885324 5.954154 31 H 6.651933 6.809297 9.818543 7.421496 8.173643 32 H 2.760577 10.066076 11.844261 9.091151 10.755739 33 H 2.791793 10.533085 10.974396 9.425629 10.530055 34 H 9.042336 4.284580 6.583700 3.304875 5.011373 35 H 8.402618 5.435033 9.446328 5.562207 7.339091 36 H 9.637761 2.412101 2.449031 3.218518 0.989295 37 H 6.869902 5.344057 9.233773 5.575841 7.190249 38 H 6.903421 4.010487 7.889834 4.648749 5.844177 39 H 6.469278 3.869927 5.898140 2.069445 4.401252 40 H 5.833940 4.837142 7.973162 4.041985 6.167670 41 H 8.961211 2.430209 6.019489 2.692601 3.956120 42 H 8.429810 3.265297 7.552897 4.011004 5.344833 43 H 6.561732 4.369500 4.418935 2.077538 3.724144 44 H 7.920200 5.069027 2.637738 3.349594 3.324676 21 22 23 24 25 21 C 0.000000 22 C 3.639405 0.000000 23 C 1.522127 2.286885 0.000000 24 C 3.776210 1.556859 2.437073 0.000000 25 C 2.564970 2.430000 1.545933 1.548144 0.000000 26 C 5.017746 2.454675 4.147955 3.113189 4.050641 27 C 7.121557 4.237026 6.219927 5.194940 6.327814 28 C 5.720380 2.437856 4.554402 3.699970 4.846926 29 C 6.840388 3.699146 5.785489 4.864086 6.046364 30 H 4.732576 4.828718 4.728865 6.216120 6.128575 31 H 3.924892 6.899360 5.304893 7.389448 6.339301 32 H 6.507217 8.315850 7.013847 9.214923 8.488631 33 H 8.305044 9.195013 8.633974 10.496057 10.169848 34 H 5.577478 2.720976 4.125233 1.935411 3.272771 35 H 2.994118 4.234298 2.652460 3.287548 1.936425 36 H 6.720727 4.453581 6.056490 4.998046 5.909565 37 H 1.097889 4.397846 2.145295 4.215412 2.768913 38 H 1.095206 3.834258 2.146941 3.931703 2.820175 39 H 4.119847 1.099540 2.673925 2.128994 2.977707 40 H 2.151315 2.674004 1.100576 2.891194 2.171485 41 H 4.373073 2.209240 3.240967 1.090982 2.173244 42 H 2.648774 3.049175 2.174988 2.161464 1.098323 43 H 5.796916 2.589242 4.551747 3.890084 4.976318 44 H 7.670070 4.538492 6.599843 5.744326 6.940872 26 27 28 29 30 26 C 0.000000 27 C 2.439899 0.000000 28 C 2.384274 2.391880 0.000000 29 C 2.796821 1.424159 1.350449 0.000000 30 H 5.458335 5.975154 4.828826 5.386034 0.000000 31 H 7.335284 8.978735 8.251278 8.988376 5.153954 32 H 9.908081 10.904932 9.191131 10.091414 5.184903 33 H 10.112590 10.338249 9.144971 9.596914 4.664936 34 H 4.036476 5.482559 3.909232 4.956949 7.437863 35 H 5.979442 8.260640 6.667681 7.919036 7.302156 36 H 2.007159 2.026990 3.659078 3.260390 6.601226 37 H 5.899557 8.093395 6.633749 7.802919 5.704468 38 H 4.660792 6.831104 5.780914 6.769618 4.938649 39 H 3.343846 4.686887 2.484516 3.833502 4.868682 40 H 4.893421 6.762049 4.808846 6.114161 4.811140 41 H 2.753348 4.916002 3.910957 4.866636 6.808332 42 H 4.022495 6.434741 5.321489 6.391604 6.488205 43 H 3.320837 3.355469 1.054887 2.087488 4.715226 44 H 3.849337 2.147911 2.100940 1.052735 5.702463 31 32 33 34 35 31 H 0.000000 32 H 6.266238 0.000000 33 H 7.393528 3.699036 0.000000 34 H 9.265917 10.371635 11.575707 0.000000 35 H 6.628885 8.495022 10.801191 4.531899 0.000000 36 H 8.359046 11.437805 11.164394 5.682259 7.797855 37 H 4.259076 6.735501 8.938730 5.929965 2.429295 38 H 3.562946 7.232953 8.729478 5.846574 3.501254 39 H 7.469972 8.009728 8.948926 2.638158 4.504277 40 H 5.839706 6.485985 8.344999 4.195122 2.765717 41 H 7.728618 10.123776 11.250645 2.214612 3.868705 42 H 6.023364 9.017492 10.622662 3.948108 2.278250 43 H 8.480597 8.692714 8.746245 3.896287 6.645239 44 H 9.730361 10.337886 9.585269 5.643257 8.768088 36 37 38 39 40 36 H 0.000000 37 H 7.618259 0.000000 38 H 6.159966 1.784239 0.000000 39 H 5.275148 4.798915 4.550460 0.000000 40 H 6.862152 2.505366 3.053732 2.598028 0.000000 41 H 4.394294 4.817578 4.269582 2.980498 3.881533 42 H 5.670651 2.816320 2.487985 3.829531 3.051491 43 H 4.713241 6.659309 6.048906 2.172977 4.559101 44 H 4.145293 8.637680 7.668573 4.478028 6.811734 41 42 43 44 41 H 0.000000 42 H 2.272766 0.000000 43 H 4.342550 5.634236 0.000000 44 H 5.818469 7.359976 2.425365 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.665271 -0.886480 0.958743 2 15 0 2.165100 1.938326 1.075513 3 15 0 4.417041 -1.421536 -1.235954 4 8 0 2.978012 0.628586 0.836668 5 8 0 3.839156 -1.582851 0.203909 6 8 0 0.890208 1.777910 0.229781 7 8 0 1.398154 -1.115210 0.121489 8 8 0 1.683605 1.890044 2.537541 9 8 0 5.657143 -2.333309 -1.237572 10 8 0 4.996223 -0.001388 -1.274091 11 8 0 -4.255959 2.023257 -2.279016 12 8 0 -2.678998 3.909255 -1.371479 13 8 0 -1.720186 0.628875 -0.300449 14 8 0 2.593073 -1.380956 2.335561 15 8 0 2.992088 3.104353 0.750085 16 8 0 3.459284 -1.741164 -2.303374 17 8 0 -4.070281 0.198616 1.573954 18 8 0 -5.201913 -4.118358 1.123531 19 7 0 -3.571398 -0.796356 -0.443178 20 7 0 -4.661392 -1.937039 1.277094 21 6 0 -0.307521 2.477789 0.386969 22 6 0 -2.943160 0.381400 -0.992823 23 6 0 -1.348011 1.972984 -0.602690 24 6 0 -3.740511 1.718575 -0.990686 25 6 0 -2.680007 2.755699 -0.547454 26 6 0 -4.100498 -0.776315 0.836300 27 6 0 -4.687446 -3.133345 0.606058 28 6 0 -3.554455 -1.973183 -1.152193 29 6 0 -4.084758 -3.123628 -0.684253 30 1 0 1.144643 -2.006117 -0.040908 31 1 0 2.340154 1.812929 3.206997 32 1 0 5.297099 0.309574 -2.109218 33 1 0 5.499961 -3.256943 -1.149180 34 1 0 -5.009565 1.425584 -2.422284 35 1 0 -2.004473 4.510301 -1.010885 36 1 0 -5.072228 -1.911138 2.176675 37 1 0 -0.136140 3.547179 0.206984 38 1 0 -0.687347 2.346048 1.405719 39 1 0 -2.711434 0.184804 -2.049536 40 1 0 -0.936621 2.033250 -1.621706 41 1 0 -4.560593 1.702058 -0.271356 42 1 0 -2.892782 3.044982 0.490504 43 1 0 -3.095927 -1.953242 -2.102004 44 1 0 -4.055052 -4.011294 -1.249423 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1835442 0.0768712 0.0648911 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3814.3073807084 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.08381127 A.U. after 13 cycles Convg = 0.5942D-08 -V/T = 2.0061 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.057993243 RMS 0.012548288 Step number 4 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00231 0.00288 0.00951 0.01329 0.01335 Eigenvalues --- 0.01352 0.02007 0.02459 0.02524 0.02576 Eigenvalues --- 0.02626 0.02661 0.02666 0.02738 0.02807 Eigenvalues --- 0.02855 0.02994 0.03618 0.04249 0.04747 Eigenvalues --- 0.05014 0.05159 0.05219 0.05246 0.05268 Eigenvalues --- 0.05303 0.05312 0.05369 0.05443 0.05466 Eigenvalues --- 0.05479 0.05485 0.05525 0.05913 0.05934 Eigenvalues --- 0.05988 0.06169 0.07814 0.08696 0.10332 Eigenvalues --- 0.11649 0.13357 0.13921 0.14173 0.14249 Eigenvalues --- 0.14311 0.14791 0.14908 0.15058 0.15235 Eigenvalues --- 0.15322 0.15497 0.15577 0.15972 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16492 0.17301 0.19556 0.19875 Eigenvalues --- 0.21876 0.21919 0.21935 0.21973 0.22066 Eigenvalues --- 0.22127 0.22153 0.22356 0.23435 0.24541 Eigenvalues --- 0.24771 0.24929 0.25000 0.25005 0.25154 Eigenvalues --- 0.25386 0.25678 0.26980 0.27692 0.27958 Eigenvalues --- 0.33629 0.33895 0.34231 0.34298 0.34305 Eigenvalues --- 0.34621 0.37844 0.38101 0.41296 0.41479 Eigenvalues --- 0.41627 0.48493 0.48829 0.49183 0.50817 Eigenvalues --- 0.51212 0.51392 0.53783 0.55760 0.56641 Eigenvalues --- 0.61016 0.61404 0.63020 0.68356 0.76941 Eigenvalues --- 0.77112 0.77174 0.80093 0.91897 0.92890 Eigenvalues --- 0.93550 0.94457 0.94977 0.95700 0.96892 Eigenvalues --- 0.98077 0.98946 0.99960 1.00104 1.00172 Eigenvalues --- 1.029881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.759 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.32380 -1.32380 Cosine: 0.759 > 0.500 Length: 1.315 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.590 Iteration 1 RMS(Cart)= 0.21679228 RMS(Int)= 0.00745026 Iteration 2 RMS(Cart)= 0.02012364 RMS(Int)= 0.00080197 Iteration 3 RMS(Cart)= 0.00012463 RMS(Int)= 0.00080022 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00080022 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93251 0.04811 0.05042 0.00164 0.05207 2.98457 R2 2.94744 0.05519 0.05486 0.00309 0.05795 3.00539 R3 2.90237 0.04942 0.04866 0.00607 0.05472 2.95710 R4 2.76788 0.01194 0.00502 -0.00128 0.00374 2.77162 R5 2.94779 0.05799 0.05775 0.00331 0.06106 3.00884 R6 2.90695 0.04111 0.04319 0.00409 0.04728 2.95423 R7 2.91024 0.05443 0.05281 0.00774 0.06056 2.97079 R8 2.77052 0.01272 0.00532 -0.00149 0.00383 2.77435 R9 2.94772 0.05375 0.05612 0.00325 0.05938 3.00709 R10 2.90870 0.05624 0.05225 0.00675 0.05900 2.96770 R11 2.89919 0.05035 0.04971 0.00532 0.05503 2.95422 R12 2.77658 0.01378 0.00727 -0.00170 0.00557 2.78215 R13 2.63825 0.02386 0.03754 0.00234 0.03988 2.67813 R14 1.77710 0.03057 0.02952 0.00086 0.03037 1.80748 R15 1.77792 0.03071 0.02997 0.00059 0.03056 1.80848 R16 1.77837 0.03016 0.02979 0.00043 0.03023 1.80860 R17 1.77741 0.03030 0.02987 0.00045 0.03032 1.80773 R18 2.68468 -0.00105 -0.00763 0.00061 -0.00702 2.67766 R19 1.83767 -0.00261 -0.00408 0.00028 -0.00380 1.83387 R20 2.67896 -0.00128 -0.01004 0.00118 -0.00887 2.67009 R21 1.83826 -0.00294 -0.00405 0.00013 -0.00393 1.83433 R22 2.69661 -0.00363 -0.00927 -0.00340 -0.01252 2.68409 R23 2.69675 -0.00204 -0.00250 -0.00136 -0.00282 2.69393 R24 2.31099 0.00230 -0.00594 0.00052 -0.00542 2.30557 R25 2.31652 0.00260 -0.00513 -0.00211 -0.00724 2.30928 R26 2.72796 0.00303 0.01552 -0.00393 0.01159 2.73955 R27 2.61672 0.01408 0.02394 -0.00277 0.02125 2.63797 R28 2.59651 0.01189 0.01439 -0.00184 0.01247 2.60898 R29 2.57460 0.02097 0.02247 -0.00000 0.02265 2.59725 R30 2.59252 0.02755 0.03436 0.00261 0.03706 2.62958 R31 1.86950 0.02276 0.02712 -0.00113 0.02599 1.89549 R32 2.87640 -0.00444 -0.01709 0.00462 -0.01248 2.86393 R33 2.07471 0.00064 0.00224 -0.00204 0.00020 2.07491 R34 2.06964 0.00069 -0.00081 0.00052 -0.00030 2.06934 R35 2.94204 0.00018 0.00407 0.00454 0.00792 2.94996 R36 2.07783 -0.00032 -0.00060 -0.00012 -0.00072 2.07711 R37 2.92139 0.00081 -0.00014 -0.00041 -0.00036 2.92103 R38 2.07979 0.00065 0.00104 -0.00025 0.00079 2.08057 R39 2.92557 -0.00178 0.00562 -0.00499 0.00003 2.92560 R40 2.06166 0.00090 -0.00146 0.00355 0.00209 2.06374 R41 2.07553 0.00066 0.00218 -0.00082 0.00135 2.07688 R42 2.69127 0.02406 0.03400 0.00098 0.03488 2.72615 R43 2.55198 0.00235 -0.00334 0.00042 -0.00309 2.54888 R44 1.99345 0.02264 0.03132 -0.00072 0.03059 2.02404 R45 1.98938 0.02166 0.03088 -0.00093 0.02995 2.01933 A1 1.81950 -0.00628 -0.02723 0.00097 -0.02831 1.79119 A2 1.84292 -0.01146 -0.04487 0.00340 -0.04303 1.79990 A3 1.99707 0.00380 0.02829 -0.00796 0.02097 2.01804 A4 1.86567 -0.00132 -0.02236 0.00816 -0.01661 1.84906 A5 1.91908 0.00330 0.01789 -0.00387 0.01413 1.93321 A6 2.00588 0.00990 0.04047 0.00051 0.04131 2.04718 A7 1.83398 -0.00843 -0.03120 0.00138 -0.03201 1.80198 A8 1.85664 -0.00247 -0.02366 0.00573 -0.02045 1.83619 A9 1.91754 0.00271 0.02008 -0.00941 0.01105 1.92859 A10 1.83336 -0.00923 -0.04651 0.01242 -0.03600 1.79735 A11 2.01351 0.00701 0.03736 -0.00504 0.03286 2.04637 A12 1.99547 0.00817 0.03586 -0.00332 0.03294 2.02841 A13 1.81130 -0.00370 -0.02848 0.00572 -0.02458 1.78672 A14 1.83230 -0.01104 -0.03827 0.00013 -0.03964 1.79266 A15 1.98953 -0.00047 0.01625 -0.00964 0.00723 1.99676 A16 1.81744 -0.00336 -0.02877 0.01080 -0.02008 1.79736 A17 1.97746 0.00859 0.03016 0.00238 0.03254 2.01000 A18 2.01462 0.00764 0.03844 -0.00685 0.03168 2.04630 A19 2.34995 0.01241 0.02898 -0.00146 0.02751 2.37746 A20 2.31771 0.01168 0.02550 -0.00563 0.01986 2.33758 A21 2.21034 -0.00315 -0.02151 -0.01434 -0.03584 2.17450 A22 2.04612 -0.00137 -0.02902 -0.00655 -0.03557 2.01055 A23 2.04868 -0.00127 -0.02783 -0.00649 -0.03431 2.01437 A24 2.03389 -0.00146 -0.03090 -0.00606 -0.03697 1.99693 A25 2.03630 -0.00288 -0.03197 -0.00726 -0.03923 1.99707 A26 1.85768 0.00243 0.00924 0.00293 0.01217 1.86984 A27 1.86272 0.00258 0.01237 0.00067 0.01304 1.87576 A28 1.85886 -0.00358 0.00090 0.00541 0.00401 1.86287 A29 2.10169 -0.00873 -0.01335 -0.01326 -0.02676 2.07493 A30 2.09086 0.00103 -0.00033 0.01003 0.00943 2.10029 A31 2.08738 0.00768 0.01224 0.00336 0.01551 2.10289 A32 2.20493 0.00718 0.02863 -0.00274 0.02626 2.23119 A33 2.02958 -0.00471 -0.01952 0.00286 -0.01687 2.01271 A34 2.04847 -0.00247 -0.00922 -0.00011 -0.00953 2.03894 A35 1.92515 -0.00257 -0.01265 -0.00129 -0.01395 1.91120 A36 1.91338 0.00016 0.00394 -0.01305 -0.00913 1.90425 A37 1.91980 0.00099 -0.00659 0.00502 -0.00147 1.91833 A38 1.89986 0.00010 0.00443 -0.00184 0.00243 1.90228 A39 1.90480 0.00162 0.00857 0.00756 0.01602 1.92082 A40 1.90054 -0.00027 0.00272 0.00367 0.00623 1.90677 A41 1.90681 -0.00060 -0.00278 -0.00654 -0.00780 1.89901 A42 1.86431 0.00307 0.01706 0.00418 0.01839 1.88270 A43 1.89304 0.00076 0.01854 -0.00001 0.01842 1.91146 A44 2.06841 -0.00402 -0.01010 -0.01800 -0.02690 2.04151 A45 1.88785 -0.00075 -0.01812 0.00796 -0.01063 1.87722 A46 1.83674 0.00196 -0.00085 0.01406 0.01237 1.84911 A47 1.93151 -0.00331 -0.01004 -0.00487 -0.01446 1.91705 A48 1.81790 0.00267 0.00700 -0.00663 -0.00102 1.81689 A49 1.92320 0.00041 0.00735 0.00251 0.01032 1.93353 A50 1.97995 0.00009 -0.00122 0.00207 0.00159 1.98154 A51 1.90532 0.00159 0.00491 0.00472 0.00935 1.91467 A52 1.90437 -0.00144 -0.00782 0.00185 -0.00593 1.89844 A53 1.94849 0.00031 -0.01251 0.00489 -0.00736 1.94113 A54 1.94389 -0.00104 -0.01244 0.00172 -0.00959 1.93430 A55 1.90545 0.00236 0.02533 -0.00051 0.02420 1.92965 A56 1.79768 -0.00129 -0.00454 0.00084 -0.00740 1.79028 A57 1.95291 -0.00099 -0.00569 -0.00067 -0.00485 1.94806 A58 1.91377 0.00039 0.00817 -0.00639 0.00252 1.91630 A59 1.97209 0.00350 0.00910 0.00788 0.01820 1.99028 A60 1.95972 -0.00250 -0.01758 0.00407 -0.01249 1.94723 A61 1.91254 0.00144 0.01718 0.00547 0.02198 1.93452 A62 1.81399 -0.00176 -0.00529 -0.00653 -0.01460 1.79939 A63 1.91138 -0.00081 -0.00419 -0.00171 -0.00626 1.90512 A64 1.89052 -0.00015 -0.00057 -0.01063 -0.01045 1.88007 A65 2.16452 -0.00614 -0.00259 -0.00752 -0.01093 2.15358 A66 2.08773 0.01666 0.02843 0.00955 0.03707 2.12479 A67 2.03077 -0.01049 -0.02597 -0.00064 -0.02693 2.00385 A68 2.09691 0.00417 0.00634 -0.00051 0.00578 2.10269 A69 2.17189 0.00622 0.02210 -0.00103 0.02101 2.19291 A70 2.01437 -0.01039 -0.02845 0.00156 -0.02679 1.98759 A71 2.14837 0.00189 0.00303 -0.00159 0.00132 2.14969 A72 2.04181 -0.00628 -0.03220 0.00499 -0.02716 2.01465 A73 2.09299 0.00439 0.02920 -0.00340 0.02586 2.11885 A74 2.07823 0.00412 0.01157 -0.00102 0.01039 2.08862 A75 2.08586 -0.00318 -0.01416 0.00099 -0.01310 2.07276 A76 2.11907 -0.00093 0.00258 0.00009 0.00273 2.12180 D1 2.89187 -0.00378 -0.03510 0.00351 -0.02992 2.86195 D2 0.92893 0.00471 0.02286 -0.00727 0.01394 0.94287 D3 -1.29454 -0.00183 -0.01516 -0.00504 -0.02023 -1.31477 D4 -0.94693 0.00415 0.00261 -0.02980 -0.02813 -0.97507 D5 0.99960 -0.01184 -0.07134 -0.02238 -0.09284 0.90676 D6 -3.09539 0.00160 -0.02483 -0.01880 -0.04357 -3.13897 D7 2.96216 -0.00484 -0.02936 0.00999 -0.01782 2.94434 D8 1.03183 0.00768 0.03403 0.00407 0.03693 1.06877 D9 -1.10287 -0.00203 0.00139 0.00264 0.00364 -1.09923 D10 -0.93421 0.00402 -0.00005 -0.03357 -0.03475 -0.96896 D11 1.00417 -0.01081 -0.07865 -0.01682 -0.09437 0.90980 D12 -3.11043 -0.00076 -0.03774 -0.02289 -0.06059 3.11217 D13 2.79997 -0.00364 -0.03570 0.01276 -0.02109 2.77889 D14 0.84499 0.00614 0.02688 0.00089 0.02597 0.87096 D15 -1.36878 -0.00205 -0.00975 -0.00114 -0.01093 -1.37972 D16 1.00986 0.00744 0.03745 0.00280 0.03887 1.04873 D17 2.94868 -0.00683 -0.03119 0.01184 -0.01783 2.93085 D18 -1.10970 0.00069 0.00657 0.01266 0.01910 -1.09060 D19 3.04775 -0.00572 -0.03428 -0.00105 -0.03401 3.01374 D20 1.14502 0.00320 0.02498 -0.01501 0.00868 1.15370 D21 -1.07636 0.00212 -0.00673 0.00021 -0.00655 -1.08290 D22 1.14806 0.00673 0.04092 0.00892 0.04875 1.19681 D23 3.06179 -0.00779 -0.02433 0.01488 -0.00856 3.05323 D24 -1.01887 0.00478 0.02215 0.01552 0.03786 -0.98101 D25 -3.01442 -0.00044 -0.01145 0.02097 0.01103 -3.00339 D26 1.37050 0.00878 0.04788 0.01067 0.05743 1.42793 D27 -0.80845 -0.00453 0.00667 0.00385 0.01013 -0.79832 D28 -3.08914 -0.00167 -0.03306 -0.02611 -0.05917 3.13487 D29 1.10222 -0.00028 -0.03315 -0.01480 -0.04803 1.05419 D30 -0.98711 -0.00066 -0.03490 -0.01431 -0.04913 -1.03624 D31 1.30343 0.00182 0.06342 0.02800 0.09283 1.39626 D32 -2.98083 -0.00023 0.04184 0.03308 0.07358 -2.90725 D33 -0.86499 0.00117 0.06100 0.02584 0.08676 -0.77822 D34 -1.12039 -0.00225 -0.05479 -0.03890 -0.09495 -1.21535 D35 3.11784 -0.00066 -0.04213 -0.03869 -0.07984 3.03801 D36 1.01617 0.00017 -0.04194 -0.03167 -0.07333 0.94284 D37 -2.85755 0.00236 0.04782 0.06626 0.11445 -2.74310 D38 -0.60036 -0.00095 0.04517 0.04212 0.08814 -0.51222 D39 1.37148 0.00317 0.06044 0.06039 0.12116 1.49264 D40 2.84744 0.00075 -0.01597 0.00319 -0.01298 2.83446 D41 0.71370 0.00080 -0.01341 0.00733 -0.00663 0.70708 D42 -1.32673 0.00084 -0.01147 0.00758 -0.00401 -1.33075 D43 1.20619 0.00081 -0.02112 0.03887 0.01729 1.22348 D44 -0.93322 0.00019 -0.03442 0.05254 0.01900 -0.91422 D45 -3.01957 0.00095 -0.01080 0.03975 0.02897 -2.99060 D46 -1.84836 0.00076 0.00162 0.03698 0.03783 -1.81053 D47 2.29542 0.00014 -0.01169 0.05065 0.03955 2.33496 D48 0.20906 0.00091 0.01193 0.03786 0.04952 0.25858 D49 -0.00840 0.00234 0.02031 0.06438 0.08398 0.07557 D50 -3.13005 0.00013 0.03526 -0.01758 0.01758 -3.11247 D51 3.04632 0.00205 -0.00278 0.06660 0.06310 3.10941 D52 -0.07533 -0.00015 0.01217 -0.01536 -0.00330 -0.07863 D53 3.10503 -0.00025 -0.01888 0.00172 -0.01797 3.08706 D54 -0.03115 -0.00050 -0.02380 0.00152 -0.02269 -0.05383 D55 0.04977 0.00053 0.00451 0.00069 0.00502 0.05479 D56 -3.08641 0.00028 -0.00041 0.00049 0.00031 -3.08610 D57 -3.05779 -0.00179 -0.00506 -0.05609 -0.06199 -3.11978 D58 0.06478 0.00006 -0.01932 0.02185 0.00263 0.06742 D59 0.06154 -0.00199 -0.01260 -0.05570 -0.06889 -0.00735 D60 -3.09907 -0.00014 -0.02686 0.02224 -0.00427 -3.10334 D61 3.11551 -0.00003 0.00770 -0.00574 0.00208 3.11759 D62 -0.02236 -0.00029 0.00976 -0.01242 -0.00265 -0.02501 D63 -0.00360 0.00020 0.01538 -0.00617 0.00915 0.00554 D64 -3.14148 -0.00006 0.01744 -0.01284 0.00442 -3.13706 D65 1.16420 0.00038 -0.00612 0.10957 0.10389 1.26808 D66 -3.08309 0.00157 -0.00484 0.09924 0.09395 -2.98914 D67 -0.95540 0.00094 -0.01213 0.10646 0.09424 -0.86116 D68 -3.01903 -0.00094 -0.00620 0.09159 0.08581 -2.93321 D69 -0.98313 0.00025 -0.00492 0.08126 0.07587 -0.90725 D70 1.14456 -0.00038 -0.01222 0.08848 0.07616 1.22073 D71 -0.94682 -0.00026 0.00445 0.09934 0.10434 -0.84248 D72 1.08908 0.00093 0.00573 0.08900 0.09440 1.18348 D73 -3.06642 0.00029 -0.00156 0.09622 0.09469 -2.97173 D74 2.32166 -0.00041 -0.08000 -0.06803 -0.14857 2.17310 D75 0.23414 0.00143 -0.05599 -0.07296 -0.12952 0.10462 D76 -1.82000 0.00217 -0.06029 -0.06561 -0.12602 -1.94602 D77 -1.80095 -0.00152 -0.07637 -0.08639 -0.16303 -1.96398 D78 2.39471 0.00032 -0.05237 -0.09131 -0.14398 2.25073 D79 0.34057 0.00106 -0.05667 -0.08396 -0.14048 0.20010 D80 0.31166 -0.00354 -0.10783 -0.07636 -0.18423 0.12742 D81 -1.77587 -0.00170 -0.08383 -0.08129 -0.16519 -1.94105 D82 2.45318 -0.00096 -0.08813 -0.07394 -0.16168 2.29150 D83 -2.66755 0.00119 -0.00485 -0.05715 -0.06182 -2.72937 D84 -0.53853 -0.00107 -0.02467 -0.05207 -0.07669 -0.61522 D85 1.47842 -0.00249 -0.02997 -0.06839 -0.09860 1.37982 D86 1.51415 0.00344 0.00349 -0.04804 -0.04443 1.46972 D87 -2.64002 0.00119 -0.01633 -0.04295 -0.05930 -2.69932 D88 -0.62307 -0.00023 -0.02163 -0.05928 -0.08120 -0.70427 D89 -0.61407 0.00239 0.00372 -0.05685 -0.05319 -0.66726 D90 1.51495 0.00014 -0.01610 -0.05176 -0.06806 1.44689 D91 -2.75129 -0.00129 -0.02139 -0.06809 -0.08996 -2.84125 D92 0.22686 0.00205 0.06909 0.07420 0.14331 0.37018 D93 -1.91034 0.00032 0.07143 0.06657 0.13736 -1.77299 D94 2.34123 0.00217 0.07912 0.07643 0.15587 2.49710 D95 2.31757 0.00116 0.04509 0.08131 0.12589 2.44346 D96 0.18036 -0.00058 0.04744 0.07367 0.11993 0.30030 D97 -1.85126 0.00128 0.05512 0.08353 0.13845 -1.71280 D98 -1.88411 -0.00050 0.03989 0.07801 0.11747 -1.76664 D99 2.26187 -0.00223 0.04224 0.07038 0.11151 2.37338 D100 0.23025 -0.00038 0.04992 0.08024 0.13003 0.36028 D101 3.13629 -0.00026 0.00766 -0.01066 -0.00290 3.13338 D102 -0.01314 0.00000 0.00318 -0.00175 0.00139 -0.01175 D103 -0.00921 -0.00000 0.00548 -0.00366 0.00207 -0.00714 D104 3.12456 0.00027 0.00101 0.00525 0.00636 3.13091 D105 -0.00542 0.00002 -0.01244 0.00922 -0.00331 -0.00873 D106 -3.13903 -0.00025 -0.00785 0.00013 -0.00766 3.13650 D107 3.13061 0.00024 -0.00777 0.00944 0.00151 3.13212 D108 -0.00300 -0.00002 -0.00319 0.00036 -0.00283 -0.00583 Item Value Threshold Converged? Maximum Force 0.057993 0.002500 NO RMS Force 0.012548 0.001667 NO Maximum Displacement 0.853947 0.010000 NO RMS Displacement 0.225777 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.942902 0.000000 3 P 2.928014 4.723688 0.000000 4 O 1.579369 1.592211 3.308524 0.000000 5 O 1.590381 4.046495 1.591286 2.474258 0.000000 6 O 3.343532 1.563312 4.982835 2.473807 4.492037 7 O 1.564830 3.328121 3.348576 2.462852 2.518968 8 O 3.368984 1.572076 5.800140 2.513884 4.765017 9 O 4.042023 6.026480 1.570438 4.531716 2.463589 10 O 3.384688 4.147473 1.563308 2.993280 2.463931 11 O 8.160765 7.128123 9.138244 7.880167 9.093697 12 O 7.617002 5.718533 8.809595 6.877499 8.674133 13 O 4.970447 4.395421 6.615153 4.926248 6.142947 14 O 1.466679 3.679118 4.082858 2.578600 2.516827 15 O 4.077995 1.468122 5.221123 2.515509 4.837178 16 O 3.546796 5.268567 1.472252 4.054799 2.575999 17 O 7.261559 6.594927 9.398838 7.333083 8.646737 18 O 8.886316 9.638666 10.773776 9.703022 9.959181 19 N 6.648426 6.618999 8.265152 6.975201 7.756923 20 N 7.781903 7.933640 9.829475 8.286076 9.031503 21 C 4.594303 2.639679 6.356314 3.822543 5.848465 22 C 6.232819 5.782187 7.635694 6.282329 7.295241 23 C 5.263521 3.908191 6.712377 4.780485 6.390226 24 C 7.336034 6.296775 8.722182 7.103198 8.444018 25 C 6.753886 5.182657 8.247754 6.231599 7.928278 26 C 7.108320 6.905358 9.093355 7.404532 8.386510 27 C 8.051313 8.642718 9.884905 8.767300 9.142730 28 C 6.873534 7.366131 8.232740 7.450202 7.796135 29 C 7.559116 8.321038 9.035585 8.312693 8.479071 30 H 2.153579 4.280175 3.535770 3.340313 2.759789 31 H 3.532979 2.163018 5.972928 2.746869 4.828932 32 H 4.263721 4.744942 2.143765 3.783793 3.343361 33 H 4.306631 6.620993 2.150536 5.075908 2.740041 34 H 8.777822 7.950843 9.746877 8.625972 9.695112 35 H 7.509515 5.306369 8.760411 6.604160 8.588680 36 H 8.315573 8.350374 10.536863 8.783359 9.641877 37 H 5.352757 2.917357 6.914795 4.323031 6.519794 38 H 4.710988 2.921643 6.880154 4.098502 6.137306 39 H 6.361620 6.127187 7.349485 6.460996 7.218275 40 H 5.350394 4.088451 6.305863 4.809633 6.246234 41 H 8.042172 6.999142 9.633875 7.860071 9.241797 42 H 6.951560 5.263868 8.763839 6.425893 8.265211 43 H 6.736583 7.341569 7.725431 7.313273 7.479572 44 H 7.970893 9.017959 9.225824 8.854158 8.737645 6 7 8 9 10 6 O 0.000000 7 O 2.950203 0.000000 8 O 2.453458 3.841645 0.000000 9 O 6.474198 4.700227 6.995835 0.000000 10 O 4.640267 3.996034 5.435040 2.452175 0.000000 11 O 5.592202 6.856889 7.579881 10.680979 9.145547 12 O 4.421581 6.697251 6.152491 10.371532 8.419386 13 O 2.937323 3.726015 4.613689 8.138454 6.803179 14 O 4.272363 2.589358 3.475634 4.856387 4.602523 15 O 2.588620 4.607095 2.581896 6.401296 4.220794 16 O 5.080114 3.281085 6.393631 2.569065 2.592048 17 O 5.415657 6.183808 6.143356 10.853360 9.651179 18 O 8.576039 7.688627 9.169762 11.930678 11.621713 19 N 5.235752 5.250788 6.599259 9.696618 8.745117 20 N 6.789468 6.580597 7.472194 11.156090 10.417035 21 C 1.417203 4.009255 2.968044 7.867684 6.023411 22 C 4.278668 4.856177 6.014579 9.146158 7.909854 23 C 2.395712 4.255276 4.353118 8.275627 6.573014 24 C 4.796701 6.087217 6.517749 10.274033 8.769295 25 C 3.784975 5.743600 5.419016 9.813660 8.059406 26 C 5.660953 5.879437 6.573280 10.508722 9.525539 27 C 7.497067 6.776332 8.281971 11.121411 10.654831 28 C 6.024701 5.389747 7.430941 9.566001 8.928307 29 C 7.086655 6.148413 8.216744 10.267916 9.864495 30 H 3.833230 0.956475 4.693803 4.742126 4.491913 31 H 3.330231 4.328684 0.957009 7.004957 5.585952 32 H 5.102869 4.685530 6.143437 2.839798 0.956608 33 H 6.994401 4.873966 7.471456 0.957070 3.330815 34 H 6.401949 7.399145 8.342923 11.266081 9.866603 35 H 4.195494 6.770039 5.722006 10.300575 8.226106 36 H 7.302044 7.229584 7.720369 11.849621 11.084356 37 H 2.057350 4.933516 3.339881 8.403004 6.349608 38 H 2.065114 4.215268 2.636680 8.340488 6.651764 39 H 4.595748 4.896028 6.591122 8.839216 7.680853 40 H 2.573629 4.307005 4.882662 7.874530 6.105996 41 H 5.568378 6.819404 7.009014 11.175057 9.716391 42 H 4.039377 6.064064 5.187499 10.308589 8.568763 43 H 5.966967 5.189105 7.623750 9.044000 8.450301 44 H 7.815769 6.556020 8.979617 10.361171 10.181161 11 12 13 14 15 11 O 0.000000 12 O 2.616826 0.000000 13 O 3.448815 3.597208 0.000000 14 O 9.047975 8.483645 5.673120 0.000000 15 O 7.778908 6.030217 5.499275 4.848263 0.000000 16 O 8.341111 8.386549 6.121615 4.801104 5.891618 17 O 4.207526 4.617146 3.043654 7.464636 7.700583 18 O 7.225308 8.695124 6.052965 8.780736 11.014056 19 N 3.490303 4.854798 2.333797 7.116244 7.802862 20 N 5.417400 6.556336 4.192154 7.827968 9.220131 21 C 4.695448 3.266044 2.407377 5.328678 3.424628 22 C 2.458815 3.593203 1.420361 6.938102 6.811871 23 C 3.254556 2.482911 1.425564 6.114224 4.708736 24 C 1.416958 2.449790 2.411458 8.064683 7.098972 25 C 2.442231 1.412950 2.344184 7.498931 5.822628 26 C 4.231980 5.196260 2.974748 7.338800 8.112673 27 C 6.060592 7.528874 4.878312 8.095177 9.985732 28 C 4.315226 6.014008 3.282371 7.337327 8.607566 29 C 5.514096 7.226241 4.432523 7.814306 9.638460 30 H 7.110871 7.270754 4.061810 2.901176 5.558618 31 H 8.535027 7.077308 5.521629 3.353528 2.890394 32 H 9.229795 8.524280 7.194222 5.534252 4.636301 33 H 11.011757 10.880429 8.407666 4.954710 7.139171 34 H 0.970440 3.526000 3.999028 9.618692 8.674187 35 H 3.581414 0.970684 4.001200 8.347712 5.447247 36 H 6.079226 7.004725 4.871086 8.226793 9.622733 37 H 4.944799 2.970162 3.339778 6.114088 3.221074 38 H 5.138670 3.800641 2.580679 5.150111 3.869245 39 H 2.395220 3.954591 2.066113 7.223438 7.095551 40 H 3.198309 2.601318 2.087641 6.409370 4.711461 41 H 2.070592 3.041220 3.101692 8.625315 7.838958 42 H 3.280534 2.075867 2.742907 7.506529 5.941079 43 H 4.223176 6.049694 3.405583 7.374061 8.522216 44 H 6.272964 8.118857 5.274796 8.225304 10.346836 16 17 18 19 20 16 O 0.000000 17 O 8.976951 0.000000 18 O 10.114223 4.536408 0.000000 19 N 7.546840 2.304748 4.039849 0.000000 20 N 9.259944 2.267569 2.270346 2.334078 0.000000 21 C 6.317665 4.417673 8.130322 4.638361 6.124402 22 C 6.928174 2.780347 5.488300 1.449707 3.671272 23 C 6.332868 3.780564 7.374661 3.532974 5.378487 24 C 8.072773 2.880467 6.377420 2.567342 4.362626 25 C 7.820943 3.327579 7.395805 3.597032 5.243414 26 C 8.537729 1.220055 3.566590 1.395951 1.374404 27 C 9.197663 3.577744 1.222017 2.819941 1.391515 28 C 7.363410 3.540730 3.557149 1.380612 2.675488 29 C 8.195235 4.048245 2.372580 2.400620 2.375452 30 H 3.243476 6.363713 7.274392 5.194970 6.427440 31 H 6.748819 6.929427 9.766161 7.435699 8.166322 32 H 2.795056 10.131740 12.175373 9.138055 10.943186 33 H 2.821734 11.025584 11.731276 9.782049 11.135117 34 H 8.864478 4.326559 6.842221 3.445122 5.209586 35 H 8.490544 5.068404 9.314568 5.530101 7.127329 36 H 10.058866 2.448749 2.468962 3.229833 1.003048 37 H 6.949877 5.090176 9.071866 5.497776 6.985227 38 H 6.925854 3.881889 7.653170 4.532043 5.624952 39 H 6.469069 3.836094 5.925992 2.066676 4.398419 40 H 5.806756 4.723778 8.020407 4.066600 6.147165 41 H 9.016377 2.336577 5.961089 2.645316 3.888999 42 H 8.464331 2.838629 7.244610 3.813485 5.000420 43 H 6.721226 4.377896 4.470342 2.079255 3.744758 44 H 8.301533 5.116638 2.669511 3.370976 3.351278 21 22 23 24 25 21 C 0.000000 22 C 3.618885 0.000000 23 C 1.515524 2.283793 0.000000 24 C 3.774916 1.561053 2.422953 0.000000 25 C 2.560643 2.426121 1.545743 1.548159 0.000000 26 C 4.885600 2.450600 4.057792 3.061660 3.871530 27 C 7.025006 4.268310 6.194480 5.202452 6.233002 28 C 5.679660 2.455528 4.568547 3.714939 4.832055 29 C 6.767351 3.713259 5.778676 4.870156 5.995609 30 H 4.778888 5.003319 4.819744 6.376894 6.249836 31 H 3.919268 6.923980 5.308917 7.458948 6.362749 32 H 6.421589 8.212400 6.862779 8.994529 8.298815 33 H 8.360495 9.358925 8.694492 10.582589 10.233223 34 H 5.528788 2.766245 4.066201 1.939005 3.262155 35 H 3.027595 4.283172 2.718073 3.278859 1.939662 36 H 6.558961 4.460034 5.959341 4.958443 5.709968 37 H 1.097993 4.374562 2.141382 4.183386 2.733910 38 H 1.095049 3.798071 2.152710 3.992089 2.873423 39 H 4.167354 1.099162 2.747315 2.141927 3.065344 40 H 2.152692 2.682444 1.100992 2.835192 2.167225 41 H 4.436159 2.210332 3.269974 1.092086 2.175923 42 H 2.667858 2.967928 2.170735 2.154169 1.099038 43 H 5.776611 2.589088 4.581791 3.901557 5.000389 44 H 7.624183 4.569386 6.624551 5.773074 6.929401 26 27 28 29 30 26 C 0.000000 27 C 2.484284 0.000000 28 C 2.410462 2.413868 0.000000 29 C 2.828451 1.442616 1.348812 0.000000 30 H 5.884447 6.429630 5.093284 5.720556 0.000000 31 H 7.354303 8.946325 8.218280 8.929226 5.137909 32 H 10.000994 11.171005 9.307963 10.305734 5.152973 33 H 10.593764 10.992374 9.532175 10.128191 4.733424 34 H 4.187742 5.731611 4.090901 5.175082 7.547094 35 H 5.765361 8.163772 6.728395 7.924079 7.441793 36 H 2.018481 2.049889 3.678467 3.286135 7.121707 37 H 5.701385 7.959621 6.602784 7.727543 5.754137 38 H 4.478086 6.624171 5.642375 6.579893 4.934121 39 H 3.339875 4.716278 2.499432 3.846366 4.954797 40 H 4.849535 6.814673 4.897006 6.192040 4.858280 41 H 2.689079 4.867584 3.861014 4.804098 7.071515 42 H 3.683123 6.156427 5.159183 6.171645 6.593951 43 H 3.347038 3.401203 1.071076 2.114693 4.848701 44 H 3.896895 2.169433 2.114323 1.068586 5.997137 31 32 33 34 35 31 H 0.000000 32 H 6.351620 0.000000 33 H 7.471147 3.737705 0.000000 34 H 9.291427 9.956560 11.534647 0.000000 35 H 6.606060 8.342732 10.867735 4.493744 0.000000 36 H 8.360926 11.649406 11.833788 5.886268 7.508285 37 H 4.220293 6.655576 8.983757 5.851180 2.433059 38 H 3.551371 7.159404 8.769919 5.884587 3.563747 39 H 7.497750 7.887692 9.036733 2.622897 4.706745 40 H 5.816873 6.260961 8.335461 4.053814 2.886962 41 H 7.920725 9.989839 11.450470 2.215402 3.806740 42 H 6.086675 8.895635 10.716457 3.963673 2.277186 43 H 8.425665 8.749655 9.011567 4.024386 6.789362 44 H 9.660193 10.602797 10.136270 5.875984 8.837507 36 37 38 39 40 36 H 0.000000 37 H 7.365833 0.000000 38 H 5.926142 1.788162 0.000000 39 H 5.280567 4.881691 4.559436 0.000000 40 H 6.820804 2.539668 3.058100 2.701993 0.000000 41 H 4.336560 4.822319 4.417827 2.948848 3.854510 42 H 5.287089 2.809287 2.568582 3.836322 3.056592 43 H 4.747364 6.676509 5.930095 2.168272 4.666662 44 H 4.184904 8.604997 7.491238 4.508316 6.930928 41 42 43 44 41 H 0.000000 42 H 2.283067 0.000000 43 H 4.287073 5.527549 0.000000 44 H 5.769089 7.176448 2.466330 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.796064 -0.998069 -1.007950 2 15 0 -2.139305 1.862286 -1.226378 3 15 0 -4.534184 -1.308492 1.327825 4 8 0 -3.015199 0.564431 -0.937384 5 8 0 -4.016009 -1.559085 -0.155714 6 8 0 -0.883394 1.656285 -0.318526 7 8 0 -1.520376 -1.218076 -0.128798 8 8 0 -1.564933 1.657851 -2.675422 9 8 0 -5.899263 -2.084767 1.343047 10 8 0 -4.982070 0.188739 1.287475 11 8 0 3.885470 2.015499 2.580031 12 8 0 2.584455 3.881132 1.285987 13 8 0 1.745261 0.516643 0.328972 14 8 0 -2.792656 -1.577909 -2.355139 15 8 0 -2.933759 3.077601 -1.009044 16 8 0 -3.580427 -1.698561 2.379357 17 8 0 4.307728 0.476163 -1.312965 18 8 0 5.610618 -3.868538 -1.241886 19 7 0 3.673619 -0.785592 0.508503 20 7 0 4.951587 -1.696063 -1.219433 21 6 0 0.364265 2.299672 -0.513121 22 6 0 2.924476 0.309258 1.093087 23 6 0 1.333650 1.860755 0.565979 24 6 0 3.659147 1.680585 1.221951 25 6 0 2.654597 2.663484 0.572655 26 6 0 4.295166 -0.593686 -0.726622 27 6 0 5.001626 -2.974800 -0.672951 28 6 0 3.663540 -2.032394 1.101354 29 6 0 4.288886 -3.105088 0.574514 30 1 0 -1.326750 -2.129571 0.086911 31 1 0 -2.219484 1.567305 -3.367687 32 1 0 -5.217285 0.554336 2.139596 33 1 0 -5.813694 -3.036585 1.291057 34 1 0 4.665573 1.517105 2.871231 35 1 0 2.015709 4.483165 0.779714 36 1 0 5.429839 -1.556900 -2.090073 37 1 0 0.222600 3.386399 -0.445701 38 1 0 0.763419 2.048248 -1.501349 39 1 0 2.651936 0.015334 2.116555 40 1 0 0.856847 1.954879 1.553897 41 1 0 4.597614 1.688253 0.663495 42 1 0 2.977288 2.835526 -0.463760 43 1 0 3.119251 -2.099840 2.021357 44 1 0 4.268292 -4.057916 1.057807 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1874549 0.0724806 0.0633488 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3778.6482800005 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.12158123 A.U. after 16 cycles Convg = 0.6136D-08 -V/T = 2.0065 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.028600534 RMS 0.006023669 Step number 5 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 8.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00233 0.00285 0.00916 0.01315 0.01346 Eigenvalues --- 0.01350 0.02016 0.02457 0.02519 0.02585 Eigenvalues --- 0.02657 0.02666 0.02709 0.02743 0.02807 Eigenvalues --- 0.02854 0.03013 0.03679 0.04238 0.04924 Eigenvalues --- 0.05051 0.05082 0.05203 0.05270 0.05296 Eigenvalues --- 0.05302 0.05312 0.05369 0.05443 0.05472 Eigenvalues --- 0.05483 0.05521 0.05560 0.05848 0.05869 Eigenvalues --- 0.06037 0.06185 0.07851 0.08527 0.10134 Eigenvalues --- 0.11632 0.13210 0.13865 0.13872 0.13948 Eigenvalues --- 0.14119 0.14554 0.14866 0.14989 0.15520 Eigenvalues --- 0.15544 0.15726 0.15965 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16002 Eigenvalues --- 0.16049 0.17022 0.17525 0.19592 0.19704 Eigenvalues --- 0.21671 0.21698 0.21718 0.21791 0.21989 Eigenvalues --- 0.22023 0.22080 0.22349 0.23405 0.24544 Eigenvalues --- 0.24740 0.24955 0.25000 0.25006 0.25198 Eigenvalues --- 0.25558 0.25861 0.27005 0.27598 0.27970 Eigenvalues --- 0.33629 0.33896 0.34234 0.34297 0.34305 Eigenvalues --- 0.34627 0.37942 0.38139 0.41056 0.41500 Eigenvalues --- 0.41629 0.48493 0.48765 0.49285 0.50620 Eigenvalues --- 0.51216 0.51389 0.52910 0.55364 0.56059 Eigenvalues --- 0.60992 0.61233 0.62837 0.66326 0.76940 Eigenvalues --- 0.77112 0.77174 0.80162 0.91901 0.92893 Eigenvalues --- 0.93551 0.94443 0.94962 0.95610 0.96916 Eigenvalues --- 0.98071 0.98949 0.99962 1.00105 1.00173 Eigenvalues --- 1.029691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.718 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.88901 -0.88901 Cosine: 0.718 > 0.500 Length: 1.393 GDIIS step was calculated using 2 of the last 5 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.646 Iteration 1 RMS(Cart)= 0.16527686 RMS(Int)= 0.00793992 Iteration 2 RMS(Cart)= 0.01457623 RMS(Int)= 0.00121830 Iteration 3 RMS(Cart)= 0.00013461 RMS(Int)= 0.00121554 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00121554 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.98457 0.02271 0.02988 0.00718 0.03706 3.02164 R2 3.00539 0.02640 0.03326 0.00846 0.04172 3.04711 R3 2.95710 0.02565 0.03141 0.01024 0.04165 2.99875 R4 2.77162 0.00570 0.00215 0.00134 0.00349 2.77511 R5 3.00884 0.02860 0.03504 0.00998 0.04502 3.05386 R6 2.95423 0.02054 0.02714 0.00787 0.03501 2.98924 R7 2.97079 0.02841 0.03476 0.01137 0.04613 3.01692 R8 2.77435 0.00613 0.00220 0.00149 0.00368 2.77803 R9 3.00709 0.02669 0.03408 0.00975 0.04383 3.05093 R10 2.96770 0.02809 0.03387 0.00986 0.04372 3.01142 R11 2.95422 0.02547 0.03159 0.00944 0.04103 2.99525 R12 2.78215 0.00620 0.00320 0.00118 0.00438 2.78654 R13 2.67813 0.01311 0.02289 0.00904 0.03193 2.71006 R14 1.80748 0.01409 0.01743 0.00378 0.02121 1.82869 R15 1.80848 0.01393 0.01754 0.00344 0.02098 1.82946 R16 1.80860 0.01371 0.01735 0.00344 0.02079 1.82939 R17 1.80773 0.01388 0.01740 0.00362 0.02102 1.82875 R18 2.67766 0.00015 -0.00403 0.00138 -0.00265 2.67501 R19 1.83387 -0.00124 -0.00218 -0.00061 -0.00279 1.83108 R20 2.67009 -0.00060 -0.00509 -0.00063 -0.00572 2.66437 R21 1.83433 -0.00106 -0.00225 0.00011 -0.00214 1.83219 R22 2.68409 -0.00091 -0.00719 0.00347 -0.00347 2.68063 R23 2.69393 0.00075 -0.00162 0.00541 0.00591 2.69984 R24 2.30557 0.00263 -0.00311 0.00166 -0.00145 2.30412 R25 2.30928 0.00105 -0.00416 -0.00060 -0.00476 2.30452 R26 2.73955 0.00399 0.00665 0.00860 0.01525 2.75480 R27 2.63797 0.00735 0.01220 0.00446 0.01681 2.65478 R28 2.60898 0.00419 0.00716 -0.00104 0.00611 2.61509 R29 2.59725 0.00802 0.01300 -0.00017 0.01299 2.61023 R30 2.62958 0.01302 0.02127 0.00505 0.02634 2.65592 R31 1.89549 0.00990 0.01492 0.00213 0.01705 1.91253 R32 2.86393 -0.00176 -0.00716 -0.00036 -0.00752 2.85640 R33 2.07491 0.00030 0.00011 0.00006 0.00018 2.07508 R34 2.06934 -0.00010 -0.00017 -0.00145 -0.00162 2.06772 R35 2.94996 0.00121 0.00455 0.00558 0.00824 2.95820 R36 2.07711 -0.00034 -0.00041 -0.00079 -0.00120 2.07592 R37 2.92103 -0.00000 -0.00021 -0.00253 -0.00181 2.91922 R38 2.08057 -0.00009 0.00045 -0.00122 -0.00077 2.07980 R39 2.92560 -0.00129 0.00002 -0.00560 -0.00679 2.91880 R40 2.06374 -0.00057 0.00120 -0.00322 -0.00202 2.06172 R41 2.07688 -0.00024 0.00078 -0.00176 -0.00098 2.07590 R42 2.72615 0.00985 0.02002 0.00142 0.02128 2.74742 R43 2.54888 0.00165 -0.00178 0.00112 -0.00081 2.54807 R44 2.02404 0.00988 0.01756 0.00254 0.02010 2.04414 R45 2.01933 0.00937 0.01719 0.00230 0.01949 2.03882 A1 1.79119 -0.00210 -0.01625 0.00315 -0.01371 1.77749 A2 1.79990 -0.00420 -0.02470 0.00265 -0.02251 1.77739 A3 2.01804 0.00113 0.01204 -0.00158 0.01067 2.02871 A4 1.84906 -0.00066 -0.00954 -0.00035 -0.01066 1.83840 A5 1.93321 0.00105 0.00811 -0.00206 0.00605 1.93926 A6 2.04718 0.00376 0.02371 -0.00102 0.02276 2.06994 A7 1.80198 -0.00319 -0.01837 0.00188 -0.01707 1.78491 A8 1.83619 -0.00075 -0.01174 0.00190 -0.01056 1.82563 A9 1.92859 0.00095 0.00634 -0.00101 0.00549 1.93408 A10 1.79735 -0.00364 -0.02066 0.00066 -0.02057 1.77678 A11 2.04637 0.00254 0.01886 -0.00111 0.01788 2.06424 A12 2.02841 0.00301 0.01891 -0.00159 0.01739 2.04580 A13 1.78672 -0.00158 -0.01411 -0.00098 -0.01562 1.77110 A14 1.79266 -0.00380 -0.02275 0.00382 -0.01936 1.77331 A15 1.99676 -0.00072 0.00415 -0.00269 0.00170 1.99846 A16 1.79736 -0.00155 -0.01153 -0.00103 -0.01328 1.78408 A17 2.01000 0.00356 0.01868 0.00085 0.01944 2.02944 A18 2.04630 0.00290 0.01818 0.00027 0.01839 2.06468 A19 2.37746 0.00502 0.01579 -0.00125 0.01454 2.39200 A20 2.33758 0.00394 0.01140 -0.00568 0.00572 2.34330 A21 2.17450 -0.00330 -0.02057 -0.01254 -0.03312 2.14138 A22 2.01055 -0.00064 -0.02042 -0.00407 -0.02448 1.98607 A23 2.01437 -0.00091 -0.01970 -0.00636 -0.02606 1.98831 A24 1.99693 -0.00064 -0.02122 -0.00391 -0.02513 1.97180 A25 1.99707 -0.00101 -0.02252 -0.00219 -0.02471 1.97236 A26 1.86984 0.00118 0.00698 0.00183 0.00881 1.87865 A27 1.87576 0.00096 0.00748 -0.00020 0.00728 1.88304 A28 1.86287 -0.00045 0.00230 0.01721 0.01389 1.87676 A29 2.07493 0.00005 -0.01536 0.01612 0.00044 2.07537 A30 2.10029 -0.00224 0.00541 -0.01309 -0.00806 2.09223 A31 2.10289 0.00214 0.00890 -0.00517 0.00378 2.10667 A32 2.23119 0.00276 0.01507 0.00008 0.01546 2.24665 A33 2.01271 -0.00145 -0.00968 0.00288 -0.00697 2.00575 A34 2.03894 -0.00132 -0.00547 -0.00299 -0.00861 2.03033 A35 1.91120 -0.00056 -0.00801 0.00193 -0.00609 1.90511 A36 1.90425 0.00010 -0.00524 0.00428 -0.00098 1.90327 A37 1.91833 0.00030 -0.00084 -0.00370 -0.00450 1.91383 A38 1.90228 0.00016 0.00139 0.00383 0.00513 1.90742 A39 1.92082 -0.00003 0.00920 -0.00697 0.00218 1.92300 A40 1.90677 0.00002 0.00358 0.00079 0.00428 1.91105 A41 1.89901 -0.00060 -0.00447 -0.00033 -0.00220 1.89681 A42 1.88270 0.00012 0.01056 0.00433 0.00846 1.89116 A43 1.91146 0.00065 0.01057 -0.00072 0.01107 1.92253 A44 2.04151 0.00111 -0.01544 0.02153 0.00882 2.05033 A45 1.87722 -0.00130 -0.00610 -0.01170 -0.01890 1.85832 A46 1.84911 0.00005 0.00710 -0.01439 -0.00688 1.84223 A47 1.91705 -0.00083 -0.00830 0.00204 -0.00534 1.91171 A48 1.81689 0.00066 -0.00058 -0.00466 -0.00765 1.80924 A49 1.93353 0.00002 0.00592 0.00139 0.00778 1.94131 A50 1.98154 0.00041 0.00091 0.00189 0.00457 1.98611 A51 1.91467 0.00020 0.00537 -0.00486 0.00005 1.91472 A52 1.89844 -0.00045 -0.00340 0.00441 0.00065 1.89909 A53 1.94113 -0.00045 -0.00422 -0.00925 -0.01188 1.92924 A54 1.93430 -0.00086 -0.00550 -0.01102 -0.01430 1.92000 A55 1.92965 0.00135 0.01389 0.00311 0.01547 1.94512 A56 1.79028 0.00028 -0.00425 -0.00030 -0.01272 1.77756 A57 1.94806 -0.00036 -0.00278 0.00880 0.00872 1.95678 A58 1.91630 -0.00008 0.00145 0.00839 0.01220 1.92850 A59 1.99028 0.00080 0.01044 -0.00058 0.01232 2.00260 A60 1.94723 -0.00059 -0.00717 0.00345 -0.00138 1.94585 A61 1.93452 0.00082 0.01262 0.00454 0.01588 1.95040 A62 1.79939 -0.00022 -0.00838 -0.00547 -0.01984 1.77956 A63 1.90512 -0.00026 -0.00359 0.00051 -0.00287 1.90225 A64 1.88007 -0.00071 -0.00600 -0.00333 -0.00809 1.87199 A65 2.15358 -0.00085 -0.00628 0.00961 0.00193 2.15552 A66 2.12479 0.00453 0.02128 -0.00914 0.01076 2.13556 A67 2.00385 -0.00361 -0.01545 0.00410 -0.01204 1.99181 A68 2.10269 0.00154 0.00332 -0.00102 0.00229 2.10498 A69 2.19291 0.00297 0.01206 0.00302 0.01508 2.20798 A70 1.98759 -0.00451 -0.01537 -0.00199 -0.01738 1.97020 A71 2.14969 0.00163 0.00076 0.00464 0.00538 2.15507 A72 2.01465 -0.00284 -0.01559 -0.00221 -0.01781 1.99684 A73 2.11885 0.00121 0.01484 -0.00243 0.01241 2.13126 A74 2.08862 0.00163 0.00597 0.00012 0.00589 2.09451 A75 2.07276 -0.00125 -0.00752 -0.00034 -0.00779 2.06497 A76 2.12180 -0.00038 0.00157 0.00017 0.00180 2.12360 D1 2.86195 -0.00116 -0.01717 0.00094 -0.01567 2.84628 D2 0.94287 0.00160 0.00800 -0.00057 0.00690 0.94977 D3 -1.31477 -0.00070 -0.01161 -0.00029 -0.01193 -1.32670 D4 -0.97507 -0.00002 -0.01615 -0.03272 -0.04916 -1.02422 D5 0.90676 -0.00559 -0.05329 -0.02878 -0.08180 0.82497 D6 -3.13897 -0.00064 -0.02501 -0.03167 -0.05667 3.08755 D7 2.94434 -0.00129 -0.01023 0.00560 -0.00414 2.94020 D8 1.06877 0.00279 0.02120 0.00130 0.02217 1.09094 D9 -1.09923 -0.00067 0.00209 0.00502 0.00695 -1.09228 D10 -0.96896 0.00026 -0.01994 -0.02665 -0.04693 -1.01589 D11 0.90980 -0.00510 -0.05417 -0.02462 -0.07845 0.83135 D12 3.11217 -0.00132 -0.03478 -0.02594 -0.06072 3.05145 D13 2.77889 -0.00049 -0.01210 0.01410 0.00259 2.78147 D14 0.87096 0.00256 0.01490 0.01122 0.02560 0.89656 D15 -1.37972 -0.00016 -0.00627 0.01357 0.00723 -1.37249 D16 1.04873 0.00316 0.02231 0.00948 0.03140 1.08013 D17 2.93085 -0.00186 -0.01024 0.01239 0.00256 2.93341 D18 -1.09060 0.00060 0.01096 0.01035 0.02130 -1.06930 D19 3.01374 -0.00232 -0.01952 -0.00542 -0.02452 2.98921 D20 1.15370 0.00094 0.00498 -0.00515 -0.00056 1.15314 D21 -1.08290 0.00057 -0.00376 -0.00665 -0.01043 -1.09334 D22 1.19681 0.00283 0.02798 0.01249 0.04013 1.23694 D23 3.05323 -0.00217 -0.00491 0.01597 0.01128 3.06451 D24 -0.98101 0.00276 0.02173 0.01608 0.03794 -0.94307 D25 -3.00339 0.00067 0.00633 0.01325 0.02008 -2.98331 D26 1.42793 0.00398 0.03296 0.01344 0.04610 1.47403 D27 -0.79832 -0.00142 0.00581 0.01299 0.01861 -0.77972 D28 3.13487 -0.00047 -0.03396 -0.00359 -0.03753 3.09734 D29 1.05419 -0.00039 -0.02757 -0.01196 -0.03958 1.01462 D30 -1.03624 -0.00067 -0.02820 -0.01332 -0.04149 -1.07773 D31 1.39626 0.00089 0.05328 0.03787 0.09461 1.49088 D32 -2.90725 0.00047 0.04223 0.02564 0.06445 -2.84280 D33 -0.77822 0.00070 0.04980 0.03091 0.08068 -0.69755 D34 -1.21535 -0.00115 -0.05450 -0.04384 -0.10067 -1.31602 D35 3.03801 -0.00098 -0.04582 -0.03885 -0.08243 2.95558 D36 0.94284 -0.00024 -0.04209 -0.04002 -0.08203 0.86082 D37 -2.74310 -0.00045 0.06569 0.06907 0.13531 -2.60779 D38 -0.51222 0.00062 0.05059 0.09877 0.15074 -0.36148 D39 1.49264 0.00109 0.06954 0.08374 0.15308 1.64571 D40 2.83446 -0.00002 -0.00745 -0.03174 -0.04005 2.79441 D41 0.70708 -0.00046 -0.00380 -0.03233 -0.03830 0.66878 D42 -1.33075 -0.00031 -0.00230 -0.03557 -0.03847 -1.36922 D43 1.22348 -0.00037 0.00992 -0.06417 -0.05633 1.16715 D44 -0.91422 -0.00085 0.01091 -0.08536 -0.07238 -0.98660 D45 -2.99060 -0.00065 0.01663 -0.07175 -0.05486 -3.04546 D46 -1.81053 0.00001 0.02171 -0.04128 -0.02182 -1.83235 D47 2.33496 -0.00047 0.02270 -0.06247 -0.03787 2.29709 D48 0.25858 -0.00027 0.02842 -0.04886 -0.02035 0.23823 D49 0.07557 -0.00053 0.04820 -0.06239 -0.01444 0.06113 D50 -3.11247 0.00119 0.01009 0.04773 0.05784 -3.05462 D51 3.10941 -0.00118 0.03622 -0.08582 -0.05000 3.05942 D52 -0.07863 0.00054 -0.00189 0.02430 0.02229 -0.05634 D53 3.08706 -0.00037 -0.01032 -0.02034 -0.03097 3.05608 D54 -0.05383 -0.00053 -0.01302 -0.02379 -0.03693 -0.09076 D55 0.05479 0.00014 0.00288 0.00161 0.00439 0.05918 D56 -3.08610 -0.00001 0.00018 -0.00184 -0.00157 -3.08767 D57 -3.11978 0.00075 -0.03558 0.07091 0.03493 -3.08484 D58 0.06742 -0.00078 0.00151 -0.03775 -0.03617 0.03125 D59 -0.00735 0.00065 -0.03954 0.06964 0.02982 0.02247 D60 -3.10334 -0.00088 -0.00245 -0.03901 -0.04128 3.13856 D61 3.11759 0.00026 0.00120 0.01260 0.01390 3.13149 D62 -0.02501 0.00034 -0.00152 0.02254 0.02102 -0.00398 D63 0.00554 0.00037 0.00525 0.01379 0.01904 0.02458 D64 -3.13706 0.00044 0.00254 0.02373 0.02616 -3.11090 D65 1.26808 -0.00024 0.05963 -0.04944 0.01087 1.27896 D66 -2.98914 0.00029 0.05392 -0.05276 0.00057 -2.98857 D67 -0.86116 0.00015 0.05409 -0.04933 0.00462 -0.85654 D68 -2.93321 -0.00035 0.04925 -0.04080 0.00913 -2.92408 D69 -0.90725 0.00018 0.04355 -0.04412 -0.00118 -0.90843 D70 1.22073 0.00004 0.04372 -0.04069 0.00288 1.22360 D71 -0.84248 -0.00023 0.05989 -0.04169 0.01893 -0.82355 D72 1.18348 0.00030 0.05418 -0.04502 0.00863 1.19211 D73 -2.97173 0.00015 0.05435 -0.04158 0.01268 -2.95905 D74 2.17310 -0.00117 -0.08527 -0.14018 -0.22631 1.94678 D75 0.10462 -0.00011 -0.07434 -0.12283 -0.19754 -0.09292 D76 -1.94602 -0.00001 -0.07233 -0.13650 -0.20857 -2.15458 D77 -1.96398 -0.00107 -0.09357 -0.12171 -0.21582 -2.17979 D78 2.25073 -0.00002 -0.08264 -0.10436 -0.18704 2.06369 D79 0.20010 0.00009 -0.08063 -0.11803 -0.19807 0.00203 D80 0.12742 -0.00201 -0.10574 -0.13413 -0.23975 -0.11232 D81 -1.94105 -0.00095 -0.09481 -0.11678 -0.21097 -2.15202 D82 2.29150 -0.00085 -0.09280 -0.13046 -0.22200 2.06950 D83 -2.72937 0.00072 -0.03548 -0.04527 -0.07997 -2.80934 D84 -0.61522 0.00028 -0.04402 -0.04498 -0.08824 -0.70346 D85 1.37982 -0.00074 -0.05659 -0.05122 -0.10793 1.27189 D86 1.46972 0.00108 -0.02550 -0.04576 -0.07101 1.39871 D87 -2.69932 0.00064 -0.03403 -0.04548 -0.07928 -2.77859 D88 -0.70427 -0.00038 -0.04661 -0.05171 -0.09897 -0.80325 D89 -0.66726 0.00087 -0.03053 -0.04403 -0.07466 -0.74193 D90 1.44689 0.00043 -0.03906 -0.04375 -0.08293 1.36395 D91 -2.84125 -0.00059 -0.05164 -0.04998 -0.10263 -2.94388 D92 0.37018 0.00115 0.08226 0.11257 0.19499 0.56516 D93 -1.77299 0.00065 0.07884 0.11482 0.19316 -1.57983 D94 2.49710 0.00133 0.08947 0.11814 0.20847 2.70557 D95 2.44346 0.00038 0.07226 0.09651 0.16809 2.61154 D96 0.30030 -0.00012 0.06884 0.09876 0.16626 0.46655 D97 -1.71280 0.00056 0.07947 0.10208 0.18157 -1.53123 D98 -1.76664 0.00008 0.06742 0.11031 0.17681 -1.58983 D99 2.37338 -0.00043 0.06401 0.11256 0.17498 2.54836 D100 0.36028 0.00026 0.07463 0.11588 0.19029 0.55057 D101 3.13338 0.00023 -0.00167 0.01741 0.01581 -3.13400 D102 -0.01175 0.00006 0.00080 0.00340 0.00422 -0.00753 D103 -0.00714 0.00015 0.00119 0.00688 0.00818 0.00104 D104 3.13091 -0.00003 0.00365 -0.00713 -0.00341 3.12751 D105 -0.00873 -0.00035 -0.00190 -0.01819 -0.02011 -0.02885 D106 3.13650 -0.00017 -0.00440 -0.00378 -0.00811 3.12839 D107 3.13212 -0.00019 0.00087 -0.01454 -0.01373 3.11840 D108 -0.00583 -0.00001 -0.00163 -0.00012 -0.00172 -0.00755 Item Value Threshold Converged? Maximum Force 0.028601 0.002500 NO RMS Force 0.006024 0.001667 NO Maximum Displacement 0.935329 0.010000 NO RMS Displacement 0.169861 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.991845 0.000000 3 P 2.973278 4.787662 0.000000 4 O 1.598981 1.616034 3.363613 0.000000 5 O 1.612460 4.088655 1.614480 2.492992 0.000000 6 O 3.398819 1.581836 4.986376 2.489999 4.516440 7 O 1.586870 3.360098 3.354969 2.473030 2.543886 8 O 3.387366 1.596487 5.869541 2.541863 4.810755 9 O 4.084411 6.062929 1.593576 4.558072 2.483912 10 O 3.412482 4.157331 1.585019 3.014529 2.479557 11 O 8.067514 6.940090 8.832039 7.693133 8.916509 12 O 7.705234 5.685587 8.840928 6.890985 8.738104 13 O 5.086914 4.424937 6.614076 4.976190 6.223340 14 O 1.468525 3.744151 4.130146 2.605656 2.542120 15 O 4.123752 1.470071 5.314997 2.541859 4.879031 16 O 3.597488 5.380042 1.474571 4.144842 2.599159 17 O 7.278860 6.412777 9.355345 7.232913 8.670921 18 O 9.006936 9.565836 10.938420 9.725540 10.161940 19 N 6.819301 6.637757 8.368083 7.056189 7.934627 20 N 7.865907 7.820605 9.903859 8.262106 9.161311 21 C 4.663281 2.647531 6.374685 3.847924 5.893524 22 C 6.365711 5.814744 7.654374 6.344009 7.399715 23 C 5.364430 3.919460 6.716973 4.816058 6.453545 24 C 7.442646 6.301938 8.666181 7.128635 8.494604 25 C 6.849585 5.189424 8.251213 6.264334 7.990301 26 C 7.217857 6.823013 9.152722 7.404094 8.514837 27 C 8.195765 8.602276 10.044365 8.814986 9.350735 28 C 7.091157 7.437446 8.416701 7.587657 8.044193 29 C 7.765051 8.360438 9.244784 8.432165 8.742231 30 H 2.166486 4.323329 3.522902 3.356025 2.776407 31 H 3.537225 2.177024 6.061063 2.768991 4.876435 32 H 4.294327 4.759729 2.155885 3.816755 3.363273 33 H 4.352098 6.673120 2.163562 5.110795 2.762229 34 H 8.761619 7.819977 9.479855 8.502258 9.585006 35 H 7.642485 5.330066 8.896479 6.681543 8.720194 36 H 8.339356 8.165552 10.566148 8.693343 9.718195 37 H 5.404055 2.897687 6.940205 4.330969 6.551797 38 H 4.754038 2.931303 6.887004 4.114383 6.168958 39 H 6.503590 6.220248 7.381571 6.561639 7.330010 40 H 5.458467 4.092760 6.308198 4.842417 6.309343 41 H 8.264202 7.112420 9.657074 7.995746 9.397630 42 H 7.029386 5.309340 8.771254 6.475382 8.319953 43 H 6.990481 7.470956 7.939235 7.499799 7.758389 44 H 8.211386 9.099690 9.492400 9.016715 9.050305 6 7 8 9 10 6 O 0.000000 7 O 2.979892 0.000000 8 O 2.466577 3.814974 0.000000 9 O 6.476827 4.744492 7.059246 0.000000 10 O 4.558082 3.958809 5.487189 2.474078 0.000000 11 O 5.392329 6.766299 7.441756 10.404803 8.684261 12 O 4.418939 6.800784 6.090172 10.404604 8.315968 13 O 2.940937 3.815980 4.617314 8.182874 6.695865 14 O 4.364820 2.627871 3.524980 4.900259 4.653840 15 O 2.620352 4.656200 2.618511 6.437728 4.273096 16 O 5.134615 3.295796 6.467061 2.606636 2.627276 17 O 5.243782 6.199309 5.909267 10.870522 9.468231 18 O 8.508594 7.798468 8.961098 12.215875 11.665084 19 N 5.236341 5.407249 6.543997 9.874919 8.725352 20 N 6.682466 6.656857 7.255809 11.322792 10.361763 21 C 1.434102 4.056225 2.956701 7.889877 5.951249 22 C 4.290975 4.970805 6.007672 9.218654 7.812405 23 C 2.400823 4.346158 4.347057 8.300309 6.459730 24 C 4.784988 6.175962 6.534361 10.256493 8.580242 25 C 3.795528 5.827443 5.406742 9.836222 7.944997 26 C 5.575056 5.979435 6.416217 10.644828 9.451459 27 C 7.454159 6.907756 8.118821 11.390041 10.693059 28 C 6.071136 5.590495 7.400373 9.842682 8.997895 29 C 7.105176 6.334608 8.136825 10.588537 9.957789 30 H 3.878318 0.967701 4.674486 4.784625 4.451370 31 H 3.348135 4.300828 0.968111 7.081216 5.675998 32 H 4.999297 4.633399 6.198667 2.871188 0.967731 33 H 7.024425 4.936021 7.539530 0.968071 3.356976 34 H 6.255658 7.382624 8.273062 11.036880 9.434366 35 H 4.266347 6.916941 5.677170 10.427891 8.249309 36 H 7.141587 7.255307 7.426612 11.967847 10.980557 37 H 2.071327 4.978981 3.307675 8.414325 6.283169 38 H 2.075930 4.216742 2.617699 8.359766 6.591221 39 H 4.668631 5.015670 6.626534 8.923032 7.616470 40 H 2.570486 4.423433 4.877439 7.890449 5.969319 41 H 5.652803 7.004156 7.158064 11.243628 9.606683 42 H 4.078806 6.101441 5.202026 10.337067 8.493950 43 H 6.061298 5.423598 7.652515 9.348452 8.556344 44 H 7.870208 6.771431 8.930914 10.752526 10.338263 11 12 13 14 15 11 O 0.000000 12 O 2.649904 0.000000 13 O 3.342785 3.611116 0.000000 14 O 9.055650 8.603412 5.861434 0.000000 15 O 7.564244 5.985535 5.525281 4.886204 0.000000 16 O 8.083664 8.510920 6.132310 4.831490 6.058804 17 O 4.373618 4.383687 2.995460 7.573830 7.480459 18 O 7.452114 8.594026 6.041716 8.947920 10.928093 19 N 3.587395 4.816494 2.337074 7.351926 7.813292 20 N 5.620168 6.404847 4.162333 7.982128 9.084253 21 C 4.553691 3.237202 2.402079 5.440153 3.440422 22 C 2.451347 3.634906 1.418528 7.137485 6.842602 23 C 3.099589 2.489438 1.428691 6.267527 4.717404 24 C 1.415557 2.443161 2.421010 8.260456 7.082931 25 C 2.426036 1.409921 2.338818 7.650214 5.824749 26 C 4.387791 5.039875 2.955419 7.528945 8.004486 27 C 6.268714 7.449983 4.876154 8.292394 9.934977 28 C 4.409145 6.035407 3.293472 7.599059 8.684861 29 C 5.654255 7.210855 4.434765 8.063554 9.681223 30 H 7.075633 7.416928 4.185332 2.928944 5.617694 31 H 8.409690 7.015593 5.544039 3.373823 2.909086 32 H 8.666068 8.374236 7.022655 5.589289 4.715428 33 H 10.805636 10.963382 8.497191 4.995298 7.187363 34 H 0.968964 3.507162 3.960289 9.721202 8.498740 35 H 3.610403 0.969552 4.033402 8.483741 5.476447 36 H 6.316360 6.809572 4.832165 8.320594 9.405293 37 H 4.813381 2.931874 3.338279 6.192197 3.210655 38 H 5.064720 3.764817 2.566964 5.248171 3.890600 39 H 2.375386 4.140532 2.071891 7.408783 7.211094 40 H 2.943011 2.637593 2.095507 6.558401 4.712079 41 H 2.079306 2.963950 3.194470 8.963110 7.913117 42 H 3.308236 2.083859 2.678293 7.639364 6.005166 43 H 4.236576 6.129132 3.419625 7.659269 8.669037 44 H 6.407076 8.142829 5.290441 8.496227 10.440886 16 17 18 19 20 16 O 0.000000 17 O 8.960307 0.000000 18 O 10.269817 4.559815 0.000000 19 N 7.657117 2.313265 4.057928 0.000000 20 N 9.340036 2.279773 2.282051 2.338295 0.000000 21 C 6.384037 4.178628 7.984936 4.581470 5.944569 22 C 6.962749 2.795516 5.511748 1.457776 3.684262 23 C 6.388128 3.623983 7.323631 3.516404 5.287087 24 C 8.042375 2.976036 6.444870 2.584825 4.431250 25 C 7.875064 3.127711 7.273709 3.512335 5.089605 26 C 8.609184 1.219287 3.588812 1.404847 1.381275 27 C 9.351061 3.606111 1.219500 2.840933 1.405454 28 C 7.545576 3.551608 3.571690 1.383845 2.677766 29 C 8.394314 4.065205 2.389682 2.406587 2.382910 30 H 3.215275 6.458394 7.465558 5.414035 6.586425 31 H 6.833206 6.717718 9.568006 7.402482 7.967082 32 H 2.814627 9.888554 12.169048 9.050242 10.831510 33 H 2.836419 11.110828 12.089463 10.019540 11.371803 34 H 8.628499 4.643275 7.238068 3.644696 5.582430 35 H 8.725540 4.711989 9.105976 5.449789 6.865594 36 H 10.101041 2.462954 2.479445 3.242424 1.012068 37 H 7.046344 4.809511 8.898913 5.432822 6.774256 38 H 6.954029 3.613458 7.417204 4.424902 5.375002 39 H 6.515338 3.851374 5.928118 2.059158 4.396724 40 H 5.887277 4.605497 8.055587 4.110033 6.123176 41 H 9.036098 2.626136 6.056905 2.663750 4.033955 42 H 8.494871 2.449381 6.906859 3.560854 4.641836 43 H 6.934034 4.385969 4.501826 2.079041 3.756597 44 H 8.550513 5.143774 2.691304 3.386416 3.368840 21 22 23 24 25 21 C 0.000000 22 C 3.613709 0.000000 23 C 1.511542 2.296583 0.000000 24 C 3.771970 1.565412 2.400216 0.000000 25 C 2.560342 2.414317 1.544787 1.544564 0.000000 26 C 4.727955 2.465520 3.966755 3.119613 3.712367 27 C 6.907012 4.294782 6.158567 5.267027 6.125535 28 C 5.661856 2.459653 4.593334 3.716895 4.781100 29 C 6.711885 3.720168 5.780770 4.889092 5.918887 30 H 4.846492 5.159991 4.941818 6.508398 6.367307 31 H 3.916398 6.935343 5.314423 7.492542 6.360048 32 H 6.319158 8.041838 6.694348 8.718093 8.126580 33 H 8.413901 9.482838 8.763345 10.623355 10.301725 34 H 5.434304 2.808132 3.957984 1.942664 3.244646 35 H 3.046126 4.320551 2.776656 3.269917 1.941078 36 H 6.327677 4.481189 5.838587 5.052693 5.537912 37 H 1.098087 4.376601 2.141733 4.176322 2.740042 38 H 1.094193 3.772143 2.150143 4.027764 2.879385 39 H 4.238702 1.098527 2.844445 2.139955 3.146640 40 H 2.148931 2.721981 1.100584 2.765733 2.166566 41 H 4.523552 2.219632 3.307122 1.091016 2.180828 42 H 2.703241 2.850383 2.167389 2.144555 1.098517 43 H 5.811269 2.574209 4.640990 3.862125 4.983133 44 H 7.602121 4.582470 6.655442 5.789752 6.877948 26 27 28 29 30 26 C 0.000000 27 C 2.512379 0.000000 28 C 2.423613 2.427479 0.000000 29 C 2.846965 1.453874 1.348381 0.000000 30 H 6.061825 6.639818 5.357023 5.978626 0.000000 31 H 7.220009 8.798579 8.208885 8.869420 5.113920 32 H 9.863789 11.154633 9.313049 10.339881 5.092589 33 H 10.796844 11.329998 9.866905 10.513614 4.792979 34 H 4.490741 6.096820 4.272329 5.432539 7.590806 35 H 5.517683 7.993094 6.719734 7.855619 7.622135 36 H 2.027386 2.064303 3.689487 3.301618 7.234817 37 H 5.514277 7.820178 6.586370 7.665992 5.821762 38 H 4.271181 6.421762 5.550070 6.439254 4.952561 39 H 3.346036 4.720133 2.477434 3.825421 5.096708 40 H 4.813622 6.860892 5.005064 6.283554 5.010112 41 H 2.838040 4.954200 3.818663 4.794440 7.294691 42 H 3.330626 5.839012 4.928353 5.896162 6.647023 43 H 3.361369 3.428708 1.081714 2.130472 5.135449 44 H 3.925786 2.183056 2.123650 1.078899 6.279546 31 32 33 34 35 31 H 0.000000 32 H 6.453877 0.000000 33 H 7.545094 3.768284 0.000000 34 H 9.238646 9.402891 11.383412 0.000000 35 H 6.555027 8.343440 11.033271 4.473855 0.000000 36 H 8.077822 11.494325 12.024545 6.310342 7.172919 37 H 4.188445 6.570108 9.025202 5.747192 2.453144 38 H 3.545425 7.072127 8.814100 5.867218 3.530845 39 H 7.546681 7.751908 9.161414 2.586099 4.911246 40 H 5.820770 6.061812 8.401317 3.838988 3.016642 41 H 8.093555 9.777353 11.579907 2.211467 3.726314 42 H 6.112059 8.773809 10.776676 3.987735 2.266627 43 H 8.476209 8.788400 9.368655 4.073554 6.870591 44 H 9.631296 10.703383 10.592233 6.110492 8.818993 36 37 38 39 40 36 H 0.000000 37 H 7.091075 0.000000 38 H 5.624241 1.790255 0.000000 39 H 5.291063 4.985129 4.583407 0.000000 40 H 6.762762 2.541366 3.054393 2.858194 0.000000 41 H 4.544702 4.883655 4.575157 2.884587 3.814455 42 H 4.911365 2.884395 2.599563 3.800991 3.062852 43 H 4.767671 6.724336 5.889519 2.117708 4.814760 44 H 4.209526 8.582519 7.376088 4.489441 7.059547 41 42 43 44 41 H 0.000000 42 H 2.321869 0.000000 43 H 4.174921 5.349084 0.000000 44 H 5.737516 6.925085 2.489912 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.878105 -1.054619 -1.039436 2 15 0 -2.065559 1.809092 -1.339535 3 15 0 -4.575628 -1.213424 1.396458 4 8 0 -3.008274 0.538768 -1.009185 5 8 0 -4.128554 -1.506167 -0.127016 6 8 0 -0.840346 1.580755 -0.365408 7 8 0 -1.593605 -1.293440 -0.138779 8 8 0 -1.420132 1.472579 -2.760434 9 8 0 -6.039776 -1.841931 1.423569 10 8 0 -4.878874 0.341514 1.346516 11 8 0 3.514316 2.048927 2.780214 12 8 0 2.638627 3.887489 1.084676 13 8 0 1.753515 0.447737 0.432880 14 8 0 -2.934896 -1.685591 -2.364282 15 8 0 -2.821698 3.064572 -1.224929 16 8 0 -3.633271 -1.709433 2.416408 17 8 0 4.220145 0.541048 -1.264120 18 8 0 5.704996 -3.769757 -1.328051 19 7 0 3.740698 -0.773747 0.577791 20 7 0 4.965675 -1.613083 -1.228467 21 6 0 0.441524 2.187747 -0.577580 22 6 0 2.931824 0.266314 1.201576 23 6 0 1.361408 1.815432 0.562576 24 6 0 3.598230 1.665843 1.420065 25 6 0 2.702762 2.581659 0.556877 26 6 0 4.311500 -0.526289 -0.681790 27 6 0 5.097490 -2.912399 -0.709137 28 6 0 3.797018 -2.035416 1.143517 29 6 0 4.442637 -3.075689 0.578595 30 1 0 -1.455475 -2.219269 0.106590 31 1 0 -2.067952 1.380319 -3.473915 32 1 0 -5.031843 0.725351 2.221601 33 1 0 -6.036483 -2.809297 1.386777 34 1 0 4.269010 1.655285 3.243217 35 1 0 2.211976 4.454990 0.424417 36 1 0 5.379238 -1.448903 -2.137473 37 1 0 0.321256 3.278882 -0.605080 38 1 0 0.859491 1.842374 -1.527990 39 1 0 2.676180 -0.098183 2.205841 40 1 0 0.854097 1.995242 1.522570 41 1 0 4.628313 1.690762 1.061423 42 1 0 3.114510 2.573997 -0.461527 43 1 0 3.280622 -2.124480 2.089830 44 1 0 4.478105 -4.044779 1.051491 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1872685 0.0710847 0.0634093 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3760.0059582144 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.13389109 A.U. after 13 cycles Convg = 0.5669D-08 -V/T = 2.0068 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011400283 RMS 0.002126024 Step number 6 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.48D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00233 0.00334 0.00865 0.01285 0.01347 Eigenvalues --- 0.01395 0.02042 0.02450 0.02515 0.02590 Eigenvalues --- 0.02656 0.02667 0.02733 0.02799 0.02851 Eigenvalues --- 0.02964 0.03052 0.03686 0.04227 0.04678 Eigenvalues --- 0.04980 0.05083 0.05204 0.05274 0.05303 Eigenvalues --- 0.05312 0.05339 0.05370 0.05443 0.05468 Eigenvalues --- 0.05483 0.05519 0.05590 0.05797 0.05833 Eigenvalues --- 0.05971 0.06515 0.07891 0.08481 0.09840 Eigenvalues --- 0.11625 0.12977 0.13683 0.13772 0.13848 Eigenvalues --- 0.13923 0.14511 0.14780 0.14927 0.15472 Eigenvalues --- 0.15602 0.15996 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16007 0.16020 0.16077 Eigenvalues --- 0.16374 0.17472 0.17719 0.19592 0.19709 Eigenvalues --- 0.21539 0.21571 0.21617 0.21701 0.21947 Eigenvalues --- 0.21965 0.22079 0.22342 0.23539 0.24493 Eigenvalues --- 0.24637 0.24851 0.25003 0.25008 0.25297 Eigenvalues --- 0.25513 0.25847 0.27035 0.27411 0.27978 Eigenvalues --- 0.33627 0.33894 0.34222 0.34298 0.34304 Eigenvalues --- 0.34656 0.37956 0.38231 0.41039 0.41501 Eigenvalues --- 0.41666 0.48493 0.49015 0.49344 0.50636 Eigenvalues --- 0.51215 0.51396 0.53289 0.54996 0.55899 Eigenvalues --- 0.61022 0.61424 0.62752 0.65825 0.76941 Eigenvalues --- 0.77112 0.77174 0.80302 0.91901 0.92904 Eigenvalues --- 0.93548 0.94440 0.94941 0.95586 0.96934 Eigenvalues --- 0.98066 0.98956 0.99964 1.00105 1.00174 Eigenvalues --- 1.032111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.521 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.38607 -0.38607 Cosine: 0.521 > 0.500 Length: 1.913 GDIIS step was calculated using 2 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.11100784 RMS(Int)= 0.00312104 Iteration 2 RMS(Cart)= 0.00547044 RMS(Int)= 0.00058953 Iteration 3 RMS(Cart)= 0.00001445 RMS(Int)= 0.00058947 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00058947 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02164 0.00653 0.01431 0.00989 0.02420 3.04584 R2 3.04711 0.00874 0.01611 0.01279 0.02890 3.07601 R3 2.99875 0.00973 0.01608 0.01446 0.03054 3.02929 R4 2.77511 0.00160 0.00135 0.00090 0.00224 2.77736 R5 3.05386 0.01000 0.01738 0.01461 0.03199 3.08585 R6 2.98924 0.00702 0.01351 0.01101 0.02452 3.01376 R7 3.01692 0.01140 0.01781 0.01682 0.03463 3.05155 R8 2.77803 0.00172 0.00142 0.00095 0.00237 2.78041 R9 3.05093 0.00957 0.01692 0.01455 0.03147 3.08239 R10 3.01142 0.01014 0.01688 0.01444 0.03132 3.04274 R11 2.99525 0.00922 0.01584 0.01359 0.02943 3.02469 R12 2.78654 0.00141 0.00169 0.00067 0.00236 2.78890 R13 2.71006 0.00503 0.01233 0.01158 0.02391 2.73397 R14 1.82869 0.00372 0.00819 0.00495 0.01314 1.84183 R15 1.82946 0.00355 0.00810 0.00465 0.01275 1.84221 R16 1.82939 0.00345 0.00803 0.00454 0.01257 1.84196 R17 1.82875 0.00353 0.00812 0.00467 0.01279 1.84153 R18 2.67501 0.00001 -0.00102 -0.00077 -0.00179 2.67322 R19 1.83108 -0.00011 -0.00108 -0.00009 -0.00117 1.82991 R20 2.66437 0.00080 -0.00221 0.00163 -0.00058 2.66379 R21 1.83219 -0.00042 -0.00083 -0.00083 -0.00166 1.83053 R22 2.68063 -0.00073 -0.00134 -0.00430 -0.00587 2.67476 R23 2.69984 0.00085 0.00228 0.00559 0.00847 2.70831 R24 2.30412 0.00092 -0.00056 -0.00012 -0.00068 2.30344 R25 2.30452 0.00039 -0.00184 -0.00114 -0.00297 2.30155 R26 2.75480 0.00175 0.00589 0.00663 0.01252 2.76732 R27 2.65478 -0.00039 0.00649 -0.00197 0.00479 2.65956 R28 2.61509 0.00078 0.00236 0.00030 0.00266 2.61774 R29 2.61023 0.00108 0.00501 0.00026 0.00554 2.61577 R30 2.65592 0.00405 0.01017 0.00759 0.01778 2.67371 R31 1.91253 0.00192 0.00658 0.00229 0.00887 1.92141 R32 2.85640 -0.00039 -0.00291 -0.00148 -0.00439 2.85201 R33 2.07508 -0.00026 0.00007 -0.00128 -0.00121 2.07388 R34 2.06772 0.00006 -0.00062 -0.00019 -0.00082 2.06691 R35 2.95820 0.00021 0.00318 -0.00151 0.00094 2.95914 R36 2.07592 -0.00038 -0.00046 -0.00152 -0.00198 2.07393 R37 2.91922 -0.00068 -0.00070 -0.00182 -0.00201 2.91721 R38 2.07980 -0.00041 -0.00030 -0.00187 -0.00217 2.07764 R39 2.91880 -0.00187 -0.00262 -0.00750 -0.01025 2.90856 R40 2.06172 0.00196 -0.00078 0.00765 0.00687 2.06859 R41 2.07590 -0.00153 -0.00038 -0.00624 -0.00662 2.06927 R42 2.74742 0.00175 0.00821 0.00287 0.01080 2.75823 R43 2.54807 0.00063 -0.00031 0.00041 -0.00017 2.54790 R44 2.04414 0.00207 0.00776 0.00289 0.01065 2.05479 R45 2.03882 0.00195 0.00752 0.00280 0.01032 2.04915 A1 1.77749 0.00001 -0.00529 0.00234 -0.00306 1.77443 A2 1.77739 -0.00087 -0.00869 -0.00220 -0.01096 1.76643 A3 2.02871 -0.00012 0.00412 -0.00085 0.00331 2.03202 A4 1.83840 0.00009 -0.00412 -0.00019 -0.00442 1.83397 A5 1.93926 -0.00000 0.00233 -0.00119 0.00115 1.94041 A6 2.06994 0.00077 0.00879 0.00217 0.01098 2.08092 A7 1.78491 -0.00097 -0.00659 -0.00327 -0.00996 1.77494 A8 1.82563 0.00002 -0.00408 -0.00054 -0.00476 1.82087 A9 1.93408 0.00023 0.00212 0.00039 0.00254 1.93662 A10 1.77678 -0.00037 -0.00794 -0.00011 -0.00816 1.76862 A11 2.06424 0.00057 0.00690 0.00309 0.01001 2.07426 A12 2.04580 0.00029 0.00671 -0.00030 0.00643 2.05223 A13 1.77110 -0.00033 -0.00603 -0.00260 -0.00872 1.76237 A14 1.77331 -0.00028 -0.00747 0.00248 -0.00509 1.76822 A15 1.99846 -0.00049 0.00065 -0.00139 -0.00068 1.99777 A16 1.78408 -0.00017 -0.00513 -0.00144 -0.00670 1.77737 A17 2.02944 0.00070 0.00750 0.00101 0.00850 2.03794 A18 2.06468 0.00041 0.00710 0.00156 0.00864 2.07333 A19 2.39200 -0.00090 0.00561 -0.00964 -0.00402 2.38798 A20 2.34330 -0.00058 0.00221 -0.00851 -0.00630 2.33699 A21 2.14138 -0.00237 -0.01279 -0.01676 -0.02955 2.11184 A22 1.98607 -0.00004 -0.00945 -0.00528 -0.01473 1.97134 A23 1.98831 -0.00045 -0.01006 -0.00869 -0.01875 1.96955 A24 1.97180 -0.00027 -0.00970 -0.00748 -0.01718 1.95462 A25 1.97236 -0.00008 -0.00954 -0.00454 -0.01408 1.95828 A26 1.87865 0.00129 0.00340 0.01039 0.01379 1.89245 A27 1.88304 0.00003 0.00281 -0.00043 0.00238 1.88542 A28 1.87676 0.00103 0.00536 0.02208 0.02411 1.90088 A29 2.07537 -0.00061 0.00017 -0.00002 -0.00019 2.07517 A30 2.09223 -0.00002 -0.00311 0.00195 -0.00153 2.09069 A31 2.10667 0.00066 0.00146 0.00008 0.00203 2.10870 A32 2.24665 0.00032 0.00597 0.00012 0.00665 2.25330 A33 2.00575 -0.00017 -0.00269 0.00042 -0.00256 2.00318 A34 2.03033 -0.00014 -0.00333 -0.00036 -0.00398 2.02635 A35 1.90511 -0.00039 -0.00235 -0.00373 -0.00609 1.89902 A36 1.90327 0.00008 -0.00038 -0.00058 -0.00095 1.90232 A37 1.91383 0.00009 -0.00174 -0.00245 -0.00419 1.90964 A38 1.90742 -0.00006 0.00198 0.00039 0.00236 1.90977 A39 1.92300 0.00008 0.00084 0.00102 0.00182 1.92482 A40 1.91105 0.00019 0.00165 0.00532 0.00695 1.91800 A41 1.89681 0.00253 -0.00085 0.01426 0.01449 1.91130 A42 1.89116 -0.00197 0.00327 -0.01275 -0.01232 1.87884 A43 1.92253 -0.00049 0.00427 -0.00827 -0.00316 1.91937 A44 2.05033 -0.00127 0.00341 -0.01047 -0.00594 2.04439 A45 1.85832 -0.00115 -0.00730 -0.01029 -0.01808 1.84025 A46 1.84223 0.00234 -0.00266 0.02731 0.02514 1.86738 A47 1.91171 0.00034 -0.00206 -0.00485 -0.00654 1.90517 A48 1.80924 -0.00006 -0.00295 0.00949 0.00542 1.81466 A49 1.94131 -0.00060 0.00300 -0.00889 -0.00568 1.93563 A50 1.98611 -0.00034 0.00176 -0.00282 -0.00003 1.98608 A51 1.91472 0.00027 0.00002 0.00220 0.00198 1.91670 A52 1.89909 0.00035 0.00025 0.00475 0.00467 1.90376 A53 1.92924 -0.00067 -0.00459 -0.01351 -0.01738 1.91187 A54 1.92000 -0.00185 -0.00552 -0.01956 -0.02433 1.89567 A55 1.94512 0.00091 0.00597 -0.00040 0.00511 1.95023 A56 1.77756 0.00202 -0.00491 0.02041 0.01207 1.78963 A57 1.95678 -0.00079 0.00337 -0.00033 0.00373 1.96050 A58 1.92850 0.00039 0.00471 0.01447 0.02015 1.94865 A59 2.00260 0.00048 0.00476 0.00398 0.00959 2.01219 A60 1.94585 0.00021 -0.00053 -0.00276 -0.00238 1.94347 A61 1.95040 0.00047 0.00613 0.00916 0.01481 1.96521 A62 1.77956 -0.00051 -0.00766 0.00516 -0.00485 1.77471 A63 1.90225 -0.00017 -0.00111 -0.00735 -0.00834 1.89391 A64 1.87199 -0.00064 -0.00312 -0.00980 -0.01247 1.85952 A65 2.15552 -0.00181 0.00075 -0.00531 -0.00705 2.14846 A66 2.13556 0.00224 0.00416 0.00840 0.00997 2.14553 A67 1.99181 -0.00037 -0.00465 0.00010 -0.00577 1.98604 A68 2.10498 0.00033 0.00088 -0.00067 0.00019 2.10517 A69 2.20798 0.00079 0.00582 0.00324 0.00904 2.21702 A70 1.97020 -0.00112 -0.00671 -0.00249 -0.00922 1.96098 A71 2.15507 0.00050 0.00208 0.00183 0.00395 2.15903 A72 1.99684 -0.00009 -0.00687 0.00166 -0.00524 1.99160 A73 2.13126 -0.00040 0.00479 -0.00348 0.00128 2.13254 A74 2.09451 0.00000 0.00227 -0.00016 0.00183 2.09635 A75 2.06497 0.00010 -0.00301 0.00085 -0.00205 2.06291 A76 2.12360 -0.00009 0.00070 -0.00049 0.00031 2.12391 D1 2.84628 0.00013 -0.00605 0.00315 -0.00281 2.84347 D2 0.94977 0.00028 0.00266 0.00331 0.00589 0.95566 D3 -1.32670 0.00007 -0.00461 0.00286 -0.00175 -1.32845 D4 -1.02422 -0.00163 -0.01898 -0.05011 -0.06913 -1.09335 D5 0.82497 -0.00254 -0.03158 -0.05172 -0.08326 0.74171 D6 3.08755 -0.00150 -0.02188 -0.04991 -0.07179 3.01576 D7 2.94020 0.00025 -0.00160 0.00666 0.00515 2.94536 D8 1.09094 0.00051 0.00856 0.00494 0.01344 1.10438 D9 -1.09228 -0.00012 0.00268 0.00514 0.00779 -1.08449 D10 -1.01589 -0.00121 -0.01812 -0.03927 -0.05745 -1.07334 D11 0.83135 -0.00193 -0.03029 -0.04063 -0.07085 0.76050 D12 3.05145 -0.00141 -0.02344 -0.04112 -0.06456 2.98688 D13 2.78147 0.00078 0.00100 0.02100 0.02213 2.80360 D14 0.89656 0.00115 0.00988 0.02256 0.03234 0.92890 D15 -1.37249 0.00066 0.00279 0.02081 0.02358 -1.34891 D16 1.08013 0.00127 0.01212 0.01968 0.03173 1.11185 D17 2.93341 0.00011 0.00099 0.01597 0.01703 2.95044 D18 -1.06930 0.00076 0.00822 0.01979 0.02801 -1.04130 D19 2.98921 -0.00034 -0.00947 -0.00419 -0.01359 2.97562 D20 1.15314 0.00001 -0.00022 -0.00263 -0.00292 1.15021 D21 -1.09334 0.00000 -0.00403 -0.00559 -0.00962 -1.10296 D22 1.23694 0.00100 0.01549 0.02354 0.03895 1.27589 D23 3.06451 0.00057 0.00435 0.02506 0.02947 3.09398 D24 -0.94307 0.00146 0.01465 0.02663 0.04131 -0.90176 D25 -2.98331 0.00096 0.00775 0.02168 0.02952 -2.95379 D26 1.47403 0.00144 0.01780 0.02413 0.04187 1.51590 D27 -0.77972 0.00036 0.00718 0.02290 0.03005 -0.74966 D28 3.09734 -0.00025 -0.01449 -0.01259 -0.02709 3.07025 D29 1.01462 0.00001 -0.01528 -0.01051 -0.02580 0.98882 D30 -1.07773 -0.00034 -0.01602 -0.01517 -0.03117 -1.10890 D31 1.49088 -0.00027 0.03653 0.03296 0.07065 1.56153 D32 -2.84280 0.00077 0.02488 0.03937 0.06302 -2.77978 D33 -0.69755 0.00060 0.03115 0.04379 0.07501 -0.62254 D34 -1.31602 -0.00097 -0.03887 -0.07204 -0.11188 -1.42789 D35 2.95558 -0.00077 -0.03182 -0.07933 -0.11025 2.84533 D36 0.86082 -0.00042 -0.03167 -0.07120 -0.10280 0.75801 D37 -2.60779 0.00103 0.05224 0.04120 0.09354 -2.51425 D38 -0.36148 -0.00019 0.05820 0.02897 0.08740 -0.27408 D39 1.64571 0.00124 0.05910 0.04997 0.10877 1.75448 D40 2.79441 -0.00027 -0.01546 -0.04734 -0.06347 2.73094 D41 0.66878 -0.00000 -0.01479 -0.04696 -0.06319 0.60559 D42 -1.36922 -0.00010 -0.01485 -0.05365 -0.06900 -1.43822 D43 1.16715 0.00050 -0.02175 0.09320 0.07039 1.23754 D44 -0.98660 0.00197 -0.02794 0.10622 0.07930 -0.90729 D45 -3.04546 0.00061 -0.02118 0.08528 0.06418 -2.98128 D46 -1.83235 0.00019 -0.00842 0.07732 0.06780 -1.76455 D47 2.29709 0.00166 -0.01462 0.09033 0.07671 2.37380 D48 0.23823 0.00029 -0.00786 0.06939 0.06159 0.29982 D49 0.06113 0.00199 -0.00557 0.09989 0.09390 0.15503 D50 -3.05462 -0.00074 0.02233 -0.03761 -0.01509 -3.06972 D51 3.05942 0.00225 -0.01930 0.11607 0.09622 -3.12755 D52 -0.05634 -0.00048 0.00860 -0.02143 -0.01278 -0.06911 D53 3.05608 0.00022 -0.01196 0.01163 -0.00049 3.05560 D54 -0.09076 0.00022 -0.01426 0.01361 -0.00071 -0.09147 D55 0.05918 0.00000 0.00169 -0.00454 -0.00294 0.05624 D56 -3.08767 0.00000 -0.00060 -0.00256 -0.00316 -3.09083 D57 -3.08484 -0.00189 0.01349 -0.09879 -0.08572 3.11262 D58 0.03125 0.00074 -0.01396 0.03672 0.02278 0.05403 D59 0.02247 -0.00178 0.01151 -0.09259 -0.08142 -0.05894 D60 3.13856 0.00085 -0.01594 0.04292 0.02709 -3.11754 D61 3.13149 -0.00020 0.00536 -0.00965 -0.00430 3.12719 D62 -0.00398 -0.00044 0.00812 -0.02280 -0.01476 -0.01875 D63 0.02458 -0.00031 0.00735 -0.01594 -0.00868 0.01590 D64 -3.11090 -0.00055 0.01010 -0.02909 -0.01914 -3.13004 D65 1.27896 -0.00005 0.00420 -0.00450 0.00000 1.27896 D66 -2.98857 -0.00010 0.00022 0.00245 0.00245 -2.98612 D67 -0.85654 0.00031 0.00178 0.00829 0.00999 -0.84655 D68 -2.92408 -0.00022 0.00352 -0.00719 -0.00338 -2.92746 D69 -0.90843 -0.00027 -0.00045 -0.00024 -0.00093 -0.90936 D70 1.22360 0.00014 0.00111 0.00559 0.00661 1.23022 D71 -0.82355 0.00003 0.00731 0.00024 0.00786 -0.81569 D72 1.19211 -0.00002 0.00333 0.00719 0.01031 1.20241 D73 -2.95905 0.00039 0.00490 0.01303 0.01785 -2.94120 D74 1.94678 -0.00084 -0.08737 -0.01590 -0.10352 1.84326 D75 -0.09292 0.00050 -0.07626 0.00158 -0.07459 -0.16751 D76 -2.15458 -0.00075 -0.08052 -0.02691 -0.10722 -2.26180 D77 -2.17979 -0.00004 -0.08332 -0.01519 -0.09873 -2.27853 D78 2.06369 0.00131 -0.07221 0.00229 -0.06980 1.99390 D79 0.00203 0.00005 -0.07647 -0.02620 -0.10243 -0.10040 D80 -0.11232 -0.00053 -0.09256 -0.01432 -0.10680 -0.21912 D81 -2.15202 0.00082 -0.08145 0.00317 -0.07787 -2.22989 D82 2.06950 -0.00044 -0.08571 -0.02533 -0.11050 1.95900 D83 -2.80934 0.00094 -0.03087 0.05243 0.02192 -2.78741 D84 -0.70346 0.00111 -0.03407 0.05456 0.02077 -0.68268 D85 1.27189 0.00009 -0.04167 0.04317 0.00155 1.27344 D86 1.39871 0.00075 -0.02741 0.05373 0.02640 1.42511 D87 -2.77859 0.00092 -0.03061 0.05585 0.02525 -2.75334 D88 -0.80325 -0.00011 -0.03821 0.04447 0.00603 -0.79722 D89 -0.74193 0.00038 -0.02883 0.04930 0.02037 -0.72156 D90 1.36395 0.00055 -0.03202 0.05142 0.01922 1.38317 D91 -2.94388 -0.00048 -0.03962 0.04004 -0.00001 -2.94389 D92 0.56516 0.00032 0.07528 -0.00944 0.06588 0.63104 D93 -1.57983 -0.00005 0.07457 -0.01590 0.05863 -1.52120 D94 2.70557 0.00061 0.08048 -0.00631 0.07448 2.78005 D95 2.61154 -0.00019 0.06489 -0.02263 0.04199 2.65353 D96 0.46655 -0.00056 0.06419 -0.02909 0.03474 0.50129 D97 -1.53123 0.00010 0.07010 -0.01951 0.05058 -1.48065 D98 -1.58983 0.00017 0.06826 -0.00535 0.06269 -1.52715 D99 2.54836 -0.00020 0.06755 -0.01181 0.05544 2.60380 D100 0.55057 0.00046 0.07347 -0.00223 0.07128 0.62186 D101 -3.13400 -0.00039 0.00610 -0.02097 -0.01492 3.13427 D102 -0.00753 -0.00010 0.00163 -0.00577 -0.00419 -0.01172 D103 0.00104 -0.00014 0.00316 -0.00691 -0.00368 -0.00264 D104 3.12751 0.00015 -0.00132 0.00830 0.00705 3.13455 D105 -0.02885 0.00036 -0.00777 0.01960 0.01187 -0.01698 D106 3.12839 0.00006 -0.00313 0.00386 0.00077 3.12917 D107 3.11840 0.00036 -0.00530 0.01745 0.01212 3.13052 D108 -0.00755 0.00005 -0.00066 0.00171 0.00103 -0.00652 Item Value Threshold Converged? Maximum Force 0.011400 0.002500 NO RMS Force 0.002126 0.001667 NO Maximum Displacement 0.507791 0.010000 NO RMS Displacement 0.111325 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 3.017124 0.000000 3 P 2.998707 4.855664 0.000000 4 O 1.611788 1.632963 3.418124 0.000000 5 O 1.627754 4.123483 1.631132 2.511688 0.000000 6 O 3.437821 1.594814 4.991231 2.503186 4.536892 7 O 1.603032 3.375131 3.343696 2.484366 2.564554 8 O 3.384502 1.614811 5.922107 2.565019 4.837207 9 O 4.115099 6.101994 1.610150 4.583852 2.500667 10 O 3.432754 4.198717 1.600594 3.053853 2.499333 11 O 8.075871 6.871860 8.714737 7.640487 8.884008 12 O 7.788343 5.696242 8.851178 6.922566 8.792012 13 O 5.181965 4.437587 6.587429 5.015944 6.283815 14 O 1.469713 3.771405 4.156652 2.620383 2.556972 15 O 4.149519 1.471327 5.435329 2.559353 4.925614 16 O 3.622521 5.494505 1.475820 4.233127 2.613889 17 O 7.551749 6.502143 9.508511 7.408727 8.924181 18 O 9.149619 9.526060 11.055191 9.784418 10.350546 19 N 6.937443 6.628421 8.403841 7.106697 8.051948 20 N 8.036588 7.803906 10.009342 8.340589 9.349808 21 C 4.717633 2.648240 6.388508 3.869195 5.931505 22 C 6.475473 5.832491 7.658188 6.397699 7.487970 23 C 5.447069 3.923517 6.712314 4.845415 6.505941 24 C 7.524900 6.294118 8.639053 7.151068 8.546783 25 C 6.928944 5.186369 8.245016 6.289422 8.041604 26 C 7.379689 6.815188 9.230264 7.478492 8.677148 27 C 8.329166 8.567848 10.137704 8.869267 9.518312 28 C 7.168797 7.404748 8.437916 7.610509 8.138860 29 C 7.843500 8.310558 9.286488 8.450672 8.853507 30 H 2.176709 4.344338 3.492703 3.370771 2.792572 31 H 3.531159 2.186414 6.137693 2.792615 4.911634 32 H 4.309099 4.808382 2.165707 3.863425 3.383213 33 H 4.393126 6.725477 2.172114 5.147465 2.786443 34 H 8.820515 7.780217 9.395731 8.488051 9.600909 35 H 7.790489 5.415029 9.006155 6.789797 8.851632 36 H 8.553294 8.169013 10.711665 8.804374 9.950247 37 H 5.437294 2.877223 6.962084 4.331677 6.574605 38 H 4.794519 2.932881 6.890691 4.134930 6.200148 39 H 6.637690 6.291348 7.412767 6.656808 7.444926 40 H 5.536538 4.091943 6.297063 4.861441 6.353032 41 H 8.384714 7.136112 9.654221 8.053332 9.485094 42 H 7.092588 5.296389 8.758844 6.492022 8.361117 43 H 7.030573 7.437361 7.921019 7.502728 7.811541 44 H 8.261235 9.040712 9.520896 9.019050 9.141771 6 7 8 9 10 6 O 0.000000 7 O 3.003913 0.000000 8 O 2.482602 3.770287 0.000000 9 O 6.471922 4.769232 7.109885 0.000000 10 O 4.481719 3.903078 5.549942 2.492331 0.000000 11 O 5.317693 6.782989 7.377519 10.296325 8.409406 12 O 4.443001 6.891413 6.112391 10.399633 8.193479 13 O 2.936683 3.893547 4.619349 8.187719 6.550615 14 O 4.427686 2.651522 3.534283 4.938540 4.703872 15 O 2.640532 4.691685 2.640598 6.501312 4.389198 16 O 5.198847 3.290714 6.519812 2.628859 2.648663 17 O 5.326087 6.443690 5.998284 11.072240 9.487984 18 O 8.483969 7.917790 8.820278 12.431882 11.666848 19 N 5.226215 5.512974 6.475015 9.966083 8.635971 20 N 6.674042 6.805902 7.172045 11.503164 10.342758 21 C 1.446753 4.097418 2.958858 7.898191 5.876995 22 C 4.300908 5.070816 5.990361 9.258675 7.687417 23 C 2.403870 4.428550 4.350760 8.300253 6.328234 24 C 4.775693 6.255443 6.516877 10.247871 8.412993 25 C 3.800630 5.905464 5.405992 9.833049 7.811018 26 C 5.571736 6.124755 6.360996 10.780197 9.400803 27 C 7.431723 7.021206 7.990317 11.570955 10.669768 28 C 6.039674 5.653906 7.280514 9.934312 8.903206 29 C 7.063301 6.396187 7.985613 10.715357 9.887705 30 H 3.911855 0.974652 4.628226 4.809304 4.388790 31 H 3.366272 4.261824 0.974855 7.154301 5.785399 32 H 4.900151 4.552538 6.261331 2.902981 0.974498 33 H 7.049227 4.986059 7.593577 0.974723 3.377187 34 H 6.210108 7.451580 8.238107 10.968008 9.180588 35 H 4.371944 7.066636 5.760068 10.516412 8.246271 36 H 7.153497 7.441432 7.374520 12.190684 11.000188 37 H 2.081115 5.013899 3.299656 8.412653 6.220790 38 H 2.083595 4.221406 2.613469 8.371320 6.532439 39 H 4.727185 5.138891 6.645105 8.991076 7.523101 40 H 2.565759 4.519138 4.880085 7.872868 5.806995 41 H 5.675470 7.113907 7.179457 11.264332 9.465858 42 H 4.076354 6.150449 5.189575 10.333535 8.374040 43 H 6.024291 5.448528 7.530752 9.398063 8.428077 44 H 7.821034 6.803837 8.758510 10.874547 10.263804 11 12 13 14 15 11 O 0.000000 12 O 2.635962 0.000000 13 O 3.264419 3.618497 0.000000 14 O 9.112799 8.719579 6.014116 0.000000 15 O 7.492176 5.977785 5.530280 4.890102 0.000000 16 O 8.046624 8.611522 6.131803 4.829281 6.248857 17 O 4.272345 4.226476 3.117609 7.935800 7.508492 18 O 7.508376 8.531508 6.078858 9.142588 10.865331 19 N 3.614182 4.796811 2.352092 7.519365 7.795827 20 N 5.629906 6.314041 4.215148 8.221338 9.032721 21 C 4.491520 3.257196 2.398210 5.523969 3.434612 22 C 2.436208 3.650796 1.415423 7.294088 6.858429 23 C 3.030957 2.495860 1.433174 6.389394 4.710728 24 C 1.414607 2.436369 2.408217 8.392522 7.063495 25 C 2.400000 1.409614 2.346369 7.772447 5.803566 26 C 4.377398 4.951060 3.012065 7.758156 7.962867 27 C 6.326530 7.402533 4.910388 8.476257 9.882941 28 C 4.483532 6.046460 3.276441 7.710552 8.661358 29 C 5.733822 7.202026 4.429362 8.175791 9.634989 30 H 7.129725 7.533349 4.288258 2.944209 5.659839 31 H 8.352043 7.034077 5.562535 3.367235 2.911666 32 H 8.302087 8.194877 6.801028 5.633975 4.869617 33 H 10.759631 11.007813 8.553192 5.036407 7.256546 34 H 0.968347 3.458057 3.928741 9.836308 8.443895 35 H 3.598400 0.968674 4.079894 8.651306 5.543682 36 H 6.307039 6.688653 4.908493 8.616365 9.357922 37 H 4.772604 2.961795 3.337505 6.242122 3.179456 38 H 5.007305 3.792916 2.558345 5.329219 3.886181 39 H 2.390843 4.216566 2.066163 7.574396 7.299394 40 H 2.872864 2.644209 2.094549 6.666496 4.705964 41 H 2.084824 2.945381 3.224591 9.144470 7.914732 42 H 3.291329 2.091013 2.678129 7.750446 5.972250 43 H 4.327501 6.176805 3.371569 7.722798 8.661099 44 H 6.508092 8.154720 5.275041 8.567582 10.395629 16 17 18 19 20 16 O 0.000000 17 O 9.117169 0.000000 18 O 10.363523 4.575990 0.000000 19 N 7.708865 2.310856 4.066411 0.000000 20 N 9.438983 2.288274 2.289204 2.338487 0.000000 21 C 6.454559 4.193261 7.903791 4.536827 5.875536 22 C 6.999952 2.798516 5.527469 1.464402 3.692499 23 C 6.449565 3.636441 7.317784 3.519358 5.275058 24 C 8.072190 2.871651 6.446776 2.586168 4.405517 25 C 7.935635 3.021414 7.221464 3.486812 5.019164 26 C 8.695309 1.218926 3.600221 1.407380 1.384205 27 C 9.430988 3.624482 1.217927 2.851420 1.414865 28 C 7.573506 3.553982 3.578755 1.385250 2.677954 29 C 8.428865 4.074941 2.398896 2.410306 2.388145 30 H 3.163247 6.746102 7.642977 5.563806 6.792265 31 H 6.899146 6.829288 9.441567 7.351109 7.903252 32 H 2.821182 9.819159 12.095465 8.880592 10.732484 33 H 2.836238 11.378018 12.376580 10.170917 11.620730 34 H 8.618970 4.570749 7.379099 3.736582 5.661139 35 H 8.921814 4.521613 8.987941 5.411617 6.724268 36 H 10.233861 2.475564 2.486216 3.246949 1.016764 37 H 7.146014 4.765224 8.791857 5.386718 6.672933 38 H 6.983298 3.647172 7.270917 4.332885 5.261253 39 H 6.580101 3.836235 5.926556 2.050507 4.387036 40 H 5.973518 4.615447 8.104102 4.158316 6.149315 41 H 9.075310 2.509720 6.058356 2.668065 4.013124 42 H 8.529770 2.299692 6.776511 3.474194 4.502906 43 H 6.926518 4.388598 4.515987 2.081308 3.762174 44 H 8.564981 5.159297 2.705427 3.394667 3.380414 21 22 23 24 25 21 C 0.000000 22 C 3.608980 0.000000 23 C 1.509221 2.317843 0.000000 24 C 3.755606 1.565911 2.390464 0.000000 25 C 2.557490 2.422286 1.543723 1.539142 0.000000 26 C 4.669855 2.473290 3.953949 3.085036 3.641035 27 C 6.833639 4.312176 6.156831 5.274717 6.082932 28 C 5.603102 2.465549 4.597490 3.743846 4.771458 29 C 6.635308 3.728098 5.777454 4.911989 5.895205 30 H 4.901035 5.292146 5.047845 6.621020 6.472084 31 H 3.920245 6.932698 5.324395 7.483857 6.362434 32 H 6.211411 7.834257 6.501577 8.469013 7.928443 33 H 8.456242 9.578375 8.811586 10.672510 10.349050 34 H 5.393944 2.834514 3.917600 1.950618 3.220421 35 H 3.132234 4.344976 2.835830 3.252862 1.941765 36 H 6.268502 4.494018 5.829831 5.013805 5.454415 37 H 1.097448 4.381215 2.140946 4.168640 2.739565 38 H 1.093761 3.737724 2.149093 4.006293 2.882748 39 H 4.285803 1.097477 2.914985 2.158944 3.197210 40 H 2.147479 2.775224 1.099438 2.769895 2.168250 41 H 4.538259 2.225485 3.324178 1.094649 2.193253 42 H 2.689421 2.819460 2.157686 2.127852 1.095012 43 H 5.762219 2.574093 4.650949 3.903259 4.995698 44 H 7.525037 4.593016 6.656725 5.825979 6.866829 26 27 28 29 30 26 C 0.000000 27 C 2.527532 0.000000 28 C 2.428441 2.433700 0.000000 29 C 2.856537 1.459590 1.348292 0.000000 30 H 6.257844 6.808811 5.463774 6.088065 0.000000 31 H 7.184602 8.685785 8.104510 8.732278 5.070568 32 H 9.732479 11.055191 9.142046 10.195772 4.998010 33 H 10.997045 11.578591 10.017818 10.703336 4.843923 34 H 4.540253 6.237650 4.429173 5.602211 7.703898 35 H 5.389710 7.898217 6.711758 7.814606 7.790229 36 H 2.032080 2.074004 3.694631 3.311269 7.479567 37 H 5.428012 7.728023 6.537524 7.590474 5.871676 38 H 4.180323 6.284046 5.423443 6.289002 4.965762 39 H 3.338881 4.719782 2.472045 3.818978 5.242651 40 H 4.831170 6.912748 5.073323 6.345064 5.133946 41 H 2.814984 4.962917 3.839184 4.814359 7.436798 42 H 3.196692 5.719633 4.845604 5.793781 6.718272 43 H 3.368505 3.440785 1.087349 2.135896 5.193100 44 H 3.940820 2.191324 2.128350 1.084362 6.353044 31 32 33 34 35 31 H 0.000000 32 H 6.571429 0.000000 33 H 7.614246 3.793057 0.000000 34 H 9.212492 9.047347 11.384316 0.000000 35 H 6.628640 8.299496 11.162922 4.419825 0.000000 36 H 8.047330 11.432361 12.318582 6.362151 6.990771 37 H 4.171588 6.489758 9.054661 5.713532 2.555765 38 H 3.548796 6.979557 8.854169 5.834121 3.606717 39 H 7.578739 7.572520 9.280412 2.619145 5.008346 40 H 5.827032 5.833815 8.436685 3.793282 3.090710 41 H 8.124982 9.548120 11.660229 2.209251 3.678092 42 H 6.103862 8.595720 10.818619 3.975211 2.248459 43 H 8.367925 8.584633 9.472685 4.244989 6.912569 44 H 9.469620 10.558288 10.775071 6.306383 8.800939 36 37 38 39 40 36 H 0.000000 37 H 6.983402 0.000000 38 H 5.533389 1.793763 0.000000 39 H 5.285513 5.055455 4.582407 0.000000 40 H 6.783094 2.544495 3.052051 2.986163 0.000000 41 H 4.508640 4.897252 4.595411 2.869337 3.829003 42 H 4.764548 2.872641 2.594633 3.800097 3.056057 43 H 4.778297 6.699666 5.770135 2.111261 4.896172 44 H 4.225507 8.512684 7.218182 4.486677 7.132309 41 42 43 44 41 H 0.000000 42 H 2.341979 0.000000 43 H 4.202868 5.290706 0.000000 44 H 5.767745 6.832107 2.497152 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.975955 -1.057925 -1.071966 2 15 0 -2.009334 1.777922 -1.427851 3 15 0 -4.604353 -1.153687 1.444260 4 8 0 -3.025089 0.553076 -1.061026 5 8 0 -4.243492 -1.432376 -0.121852 6 8 0 -0.820478 1.532855 -0.393446 7 8 0 -1.681168 -1.336333 -0.168791 8 8 0 -1.320743 1.323888 -2.816126 9 8 0 -6.141258 -1.631171 1.494410 10 8 0 -4.755174 0.439762 1.452933 11 8 0 3.386829 2.039720 2.818954 12 8 0 2.679552 3.859389 1.047836 13 8 0 1.729882 0.406485 0.529085 14 8 0 -3.087386 -1.706804 -2.385966 15 8 0 -2.713384 3.069698 -1.407065 16 8 0 -3.680391 -1.785476 2.406122 17 8 0 4.383099 0.637025 -1.091650 18 8 0 5.774736 -3.713083 -1.373762 19 7 0 3.750047 -0.795656 0.607387 20 7 0 5.044634 -1.551444 -1.187424 21 6 0 0.487397 2.111995 -0.610597 22 6 0 2.926822 0.223279 1.262020 23 6 0 1.364369 1.791501 0.575131 24 6 0 3.572655 1.633557 1.476712 25 6 0 2.717490 2.534528 0.567921 26 6 0 4.367603 -0.486368 -0.618861 27 6 0 5.142499 -2.889262 -0.737413 28 6 0 3.775116 -2.086676 1.108940 29 6 0 4.426738 -3.107209 0.515819 30 1 0 -1.588431 -2.273045 0.084029 31 1 0 -1.960041 1.245690 -3.547923 32 1 0 -4.809104 0.799608 2.356951 33 1 0 -6.223585 -2.601481 1.451898 34 1 0 4.137123 1.721320 3.341807 35 1 0 2.372971 4.430349 0.327877 36 1 0 5.515058 -1.338562 -2.063319 37 1 0 0.384827 3.200554 -0.704992 38 1 0 0.920834 1.698276 -1.525628 39 1 0 2.699114 -0.180045 2.256975 40 1 0 0.830818 2.025607 1.507484 41 1 0 4.628563 1.655591 1.188912 42 1 0 3.148121 2.462934 -0.436312 43 1 0 3.223039 -2.213412 2.037097 44 1 0 4.434143 -4.103649 0.943479 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1874963 0.0698110 0.0630413 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3744.6757222035 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.13679198 A.U. after 13 cycles Convg = 0.4344D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006149977 RMS 0.001128917 Step number 7 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.65D-01 RLast= 5.79D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00233 0.00373 0.00788 0.01174 0.01345 Eigenvalues --- 0.01394 0.02042 0.02421 0.02509 0.02591 Eigenvalues --- 0.02654 0.02667 0.02733 0.02799 0.02855 Eigenvalues --- 0.02973 0.03554 0.03664 0.03878 0.04247 Eigenvalues --- 0.04962 0.05132 0.05193 0.05274 0.05302 Eigenvalues --- 0.05312 0.05373 0.05388 0.05444 0.05465 Eigenvalues --- 0.05483 0.05519 0.05611 0.05809 0.05870 Eigenvalues --- 0.06068 0.06746 0.07912 0.08446 0.09835 Eigenvalues --- 0.11609 0.13007 0.13611 0.13679 0.13818 Eigenvalues --- 0.13820 0.14523 0.14749 0.14897 0.15592 Eigenvalues --- 0.15684 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16011 0.16017 0.16225 Eigenvalues --- 0.16523 0.17661 0.18169 0.19337 0.19740 Eigenvalues --- 0.21478 0.21513 0.21581 0.21664 0.21912 Eigenvalues --- 0.21957 0.22088 0.22341 0.23453 0.24308 Eigenvalues --- 0.24562 0.25000 0.25002 0.25104 0.25244 Eigenvalues --- 0.25524 0.26371 0.27189 0.27475 0.28030 Eigenvalues --- 0.33623 0.33891 0.34221 0.34298 0.34303 Eigenvalues --- 0.34787 0.38000 0.38463 0.40904 0.41621 Eigenvalues --- 0.41665 0.48494 0.49054 0.49708 0.51024 Eigenvalues --- 0.51220 0.51396 0.54740 0.55118 0.55918 Eigenvalues --- 0.61020 0.62486 0.62891 0.67777 0.76941 Eigenvalues --- 0.77113 0.77174 0.80546 0.91901 0.92894 Eigenvalues --- 0.93545 0.94429 0.94896 0.95589 0.96930 Eigenvalues --- 0.98056 0.98968 0.99963 1.00105 1.00181 Eigenvalues --- 1.036441000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.966 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.89654 0.10346 Cosine: 0.966 > 0.500 Length: 1.036 GDIIS step was calculated using 2 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.08992329 RMS(Int)= 0.00146762 Iteration 2 RMS(Cart)= 0.00293699 RMS(Int)= 0.00008238 Iteration 3 RMS(Cart)= 0.00000434 RMS(Int)= 0.00008237 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008237 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04584 -0.00294 -0.00250 0.00546 0.00296 3.04879 R2 3.07601 -0.00212 -0.00299 0.00795 0.00496 3.08097 R3 3.02929 -0.00084 -0.00316 0.00933 0.00617 3.03546 R4 2.77736 -0.00061 -0.00023 0.00082 0.00059 2.77794 R5 3.08585 -0.00119 -0.00331 0.00979 0.00648 3.09233 R6 3.01376 -0.00170 -0.00254 0.00652 0.00398 3.01774 R7 3.05155 -0.00012 -0.00358 0.01130 0.00772 3.05927 R8 2.78041 -0.00078 -0.00025 0.00075 0.00051 2.78091 R9 3.08239 -0.00151 -0.00326 0.00915 0.00590 3.08829 R10 3.04274 -0.00157 -0.00324 0.00912 0.00588 3.04862 R11 3.02469 -0.00158 -0.00305 0.00833 0.00528 3.02997 R12 2.78890 -0.00086 -0.00024 0.00066 0.00042 2.78932 R13 2.73397 -0.00005 -0.00247 0.00779 0.00531 2.73928 R14 1.84183 -0.00221 -0.00136 0.00245 0.00109 1.84292 R15 1.84221 -0.00228 -0.00132 0.00226 0.00094 1.84315 R16 1.84196 -0.00232 -0.00130 0.00212 0.00082 1.84278 R17 1.84153 -0.00243 -0.00132 0.00206 0.00073 1.84227 R18 2.67322 0.00285 0.00019 0.00573 0.00592 2.67914 R19 1.82991 -0.00004 0.00012 -0.00052 -0.00040 1.82951 R20 2.66379 0.00006 0.00006 0.00044 0.00050 2.66429 R21 1.83053 0.00018 0.00017 -0.00043 -0.00026 1.83027 R22 2.67476 0.00098 0.00061 -0.00143 -0.00067 2.67409 R23 2.70831 -0.00000 -0.00088 0.00176 0.00095 2.70925 R24 2.30344 0.00108 0.00007 0.00116 0.00123 2.30466 R25 2.30155 0.00009 0.00031 -0.00025 0.00005 2.30160 R26 2.76732 0.00202 -0.00130 0.00771 0.00641 2.77373 R27 2.65956 -0.00080 -0.00050 0.00019 -0.00026 2.65930 R28 2.61774 -0.00098 -0.00027 0.00008 -0.00020 2.61755 R29 2.61577 -0.00247 -0.00057 -0.00087 -0.00140 2.61437 R30 2.67371 -0.00148 -0.00184 0.00422 0.00239 2.67609 R31 1.92141 -0.00200 -0.00092 0.00074 -0.00017 1.92123 R32 2.85201 0.00069 0.00045 0.00052 0.00097 2.85298 R33 2.07388 -0.00025 0.00013 -0.00103 -0.00091 2.07297 R34 2.06691 -0.00002 0.00008 -0.00006 0.00002 2.06693 R35 2.95914 -0.00064 -0.00010 -0.00365 -0.00371 2.95543 R36 2.07393 -0.00034 0.00021 -0.00155 -0.00135 2.07258 R37 2.91721 -0.00045 0.00021 0.00039 0.00050 2.91771 R38 2.07764 -0.00027 0.00022 -0.00131 -0.00109 2.07655 R39 2.90856 0.00058 0.00106 -0.00040 0.00053 2.90908 R40 2.06859 -0.00112 -0.00071 -0.00003 -0.00074 2.06785 R41 2.06927 -0.00021 0.00069 -0.00278 -0.00210 2.06718 R42 2.75823 -0.00286 -0.00112 -0.00048 -0.00164 2.75658 R43 2.54790 0.00013 0.00002 0.00058 0.00056 2.54846 R44 2.05479 -0.00179 -0.00110 0.00123 0.00012 2.05491 R45 2.04915 -0.00185 -0.00107 0.00092 -0.00015 2.04900 A1 1.77443 -0.00007 0.00032 -0.00235 -0.00203 1.77240 A2 1.76643 0.00100 0.00113 -0.00067 0.00046 1.76689 A3 2.03202 -0.00042 -0.00034 -0.00077 -0.00111 2.03090 A4 1.83397 0.00009 0.00046 -0.00055 -0.00009 1.83388 A5 1.94041 0.00004 -0.00012 0.00079 0.00067 1.94108 A6 2.08092 -0.00051 -0.00114 0.00274 0.00161 2.08253 A7 1.77494 0.00034 0.00103 -0.00284 -0.00181 1.77314 A8 1.82087 0.00027 0.00049 -0.00039 0.00010 1.82097 A9 1.93662 -0.00006 -0.00026 0.00076 0.00050 1.93712 A10 1.76862 0.00080 0.00084 0.00013 0.00098 1.76960 A11 2.07426 -0.00040 -0.00104 0.00206 0.00102 2.07528 A12 2.05223 -0.00073 -0.00067 -0.00033 -0.00099 2.05124 A13 1.76237 0.00032 0.00090 -0.00121 -0.00030 1.76207 A14 1.76822 0.00053 0.00053 -0.00098 -0.00045 1.76777 A15 1.99777 -0.00016 0.00007 -0.00174 -0.00167 1.99610 A16 1.77737 0.00066 0.00069 0.00113 0.00183 1.77920 A17 2.03794 -0.00044 -0.00088 0.00202 0.00114 2.03908 A18 2.07333 -0.00063 -0.00089 0.00043 -0.00046 2.07286 A19 2.38798 -0.00357 0.00042 -0.01345 -0.01304 2.37494 A20 2.33699 -0.00376 0.00065 -0.01429 -0.01363 2.32336 A21 2.11184 -0.00110 0.00306 -0.01214 -0.00908 2.10275 A22 1.97134 0.00007 0.00152 -0.00310 -0.00158 1.96976 A23 1.96955 -0.00017 0.00194 -0.00573 -0.00379 1.96576 A24 1.95462 -0.00014 0.00178 -0.00514 -0.00336 1.95125 A25 1.95828 -0.00018 0.00146 -0.00476 -0.00331 1.95497 A26 1.89245 -0.00010 -0.00143 0.00444 0.00301 1.89546 A27 1.88542 -0.00054 -0.00025 -0.00205 -0.00229 1.88313 A28 1.90088 0.00011 -0.00249 0.00769 0.00514 1.90601 A29 2.07517 0.00615 0.00002 0.01982 0.01981 2.09498 A30 2.09069 -0.00443 0.00016 -0.01598 -0.01585 2.07484 A31 2.10870 -0.00174 -0.00021 -0.00439 -0.00454 2.10416 A32 2.25330 -0.00024 -0.00069 0.00140 0.00076 2.25406 A33 2.00318 0.00031 0.00027 0.00023 0.00046 2.00364 A34 2.02635 -0.00007 0.00041 -0.00149 -0.00111 2.02524 A35 1.89902 0.00030 0.00063 -0.00122 -0.00059 1.89843 A36 1.90232 -0.00006 0.00010 -0.00179 -0.00169 1.90063 A37 1.90964 -0.00028 0.00043 -0.00188 -0.00145 1.90819 A38 1.90977 -0.00024 -0.00024 -0.00132 -0.00157 1.90821 A39 1.92482 0.00023 -0.00019 0.00338 0.00319 1.92802 A40 1.91800 0.00005 -0.00072 0.00273 0.00201 1.92001 A41 1.91130 -0.00148 -0.00150 0.00311 0.00152 1.91282 A42 1.87884 -0.00034 0.00127 -0.00064 0.00047 1.87931 A43 1.91937 0.00056 0.00033 -0.00200 -0.00167 1.91770 A44 2.04439 0.00349 0.00061 0.01587 0.01654 2.06093 A45 1.84025 -0.00110 0.00187 -0.01682 -0.01493 1.82531 A46 1.86738 -0.00119 -0.00260 -0.00058 -0.00315 1.86423 A47 1.90517 0.00049 0.00068 -0.00220 -0.00142 1.90375 A48 1.81466 0.00024 -0.00056 0.00990 0.00911 1.82376 A49 1.93563 -0.00054 0.00059 -0.00749 -0.00687 1.92876 A50 1.98608 -0.00067 0.00000 -0.00511 -0.00500 1.98108 A51 1.91670 0.00022 -0.00020 0.00123 0.00097 1.91767 A52 1.90376 0.00023 -0.00048 0.00365 0.00320 1.90696 A53 1.91187 -0.00061 0.00180 -0.00951 -0.00766 1.90421 A54 1.89567 0.00029 0.00252 -0.00813 -0.00553 1.89014 A55 1.95023 0.00010 -0.00053 0.00141 0.00081 1.95104 A56 1.78963 0.00039 -0.00125 0.01162 0.01011 1.79974 A57 1.96050 0.00023 -0.00039 0.00047 0.00019 1.96070 A58 1.94865 -0.00038 -0.00208 0.00430 0.00230 1.95095 A59 2.01219 -0.00079 -0.00099 -0.00587 -0.00667 2.00552 A60 1.94347 0.00066 0.00025 -0.00126 -0.00084 1.94263 A61 1.96521 -0.00045 -0.00153 -0.00309 -0.00472 1.96050 A62 1.77471 -0.00012 0.00050 0.00836 0.00841 1.78311 A63 1.89391 0.00052 0.00086 0.00086 0.00173 1.89564 A64 1.85952 0.00030 0.00129 0.00269 0.00407 1.86359 A65 2.14846 0.00183 0.00073 0.00397 0.00419 2.15265 A66 2.14553 -0.00288 -0.00103 -0.00266 -0.00421 2.14132 A67 1.98604 0.00129 0.00060 0.00279 0.00303 1.98907 A68 2.10517 -0.00031 -0.00002 -0.00029 -0.00029 2.10488 A69 2.21702 -0.00010 -0.00093 0.00287 0.00194 2.21897 A70 1.96098 0.00041 0.00095 -0.00257 -0.00164 1.95934 A71 2.15903 0.00072 -0.00041 0.00463 0.00420 2.16323 A72 1.99160 0.00028 0.00054 -0.00014 0.00041 1.99201 A73 2.13254 -0.00100 -0.00013 -0.00448 -0.00460 2.12794 A74 2.09635 -0.00039 -0.00019 -0.00039 -0.00066 2.09569 A75 2.06291 0.00043 0.00021 0.00116 0.00140 2.06431 A76 2.12391 -0.00003 -0.00003 -0.00080 -0.00081 2.12311 D1 2.84347 0.00047 0.00029 0.00502 0.00530 2.84877 D2 0.95566 0.00011 -0.00061 0.00644 0.00583 0.96149 D3 -1.32845 0.00024 0.00018 0.00393 0.00411 -1.32434 D4 -1.09335 -0.00249 0.00715 -0.05592 -0.04877 -1.14212 D5 0.74171 -0.00141 0.00861 -0.05759 -0.04898 0.69273 D6 3.01576 -0.00196 0.00743 -0.05398 -0.04655 2.96921 D7 2.94536 0.00019 -0.00053 0.00294 0.00241 2.94776 D8 1.10438 -0.00009 -0.00139 0.00584 0.00446 1.10884 D9 -1.08449 0.00015 -0.00081 0.00326 0.00245 -1.08204 D10 -1.07334 -0.00181 0.00594 -0.04155 -0.03560 -1.10894 D11 0.76050 -0.00076 0.00733 -0.04243 -0.03510 0.72540 D12 2.98688 -0.00151 0.00668 -0.04263 -0.03595 2.95093 D13 2.80360 0.00115 -0.00229 0.02398 0.02169 2.82529 D14 0.92890 0.00054 -0.00335 0.02514 0.02180 0.95070 D15 -1.34891 0.00110 -0.00244 0.02396 0.02152 -1.32739 D16 1.11185 0.00037 -0.00328 0.02081 0.01753 1.12938 D17 2.95044 0.00107 -0.00176 0.01771 0.01594 2.96638 D18 -1.04130 0.00070 -0.00290 0.02034 0.01744 -1.02385 D19 2.97562 0.00021 0.00141 -0.00606 -0.00466 2.97096 D20 1.15021 -0.00070 0.00030 -0.00670 -0.00639 1.14382 D21 -1.10296 -0.00020 0.00100 -0.00542 -0.00442 -1.10738 D22 1.27589 0.00051 -0.00403 0.02511 0.02108 1.29697 D23 3.09398 0.00132 -0.00305 0.02404 0.02099 3.11497 D24 -0.90176 0.00073 -0.00427 0.02703 0.02275 -0.87900 D25 -2.95379 0.00108 -0.00305 0.02431 0.02125 -2.93254 D26 1.51590 0.00043 -0.00433 0.02555 0.02122 1.53712 D27 -0.74966 0.00090 -0.00311 0.02149 0.01838 -0.73128 D28 3.07025 -0.00031 0.00280 -0.01561 -0.01281 3.05744 D29 0.98882 -0.00017 0.00267 -0.01226 -0.00959 0.97923 D30 -1.10890 -0.00002 0.00322 -0.01337 -0.01015 -1.11905 D31 1.56153 0.00006 -0.00731 0.03040 0.02323 1.58476 D32 -2.77978 0.00036 -0.00652 0.03511 0.02845 -2.75133 D33 -0.62254 0.00015 -0.00776 0.03579 0.02803 -0.59452 D34 -1.42789 -0.00053 0.01158 -0.06840 -0.05698 -1.48488 D35 2.84533 -0.00033 0.01141 -0.07440 -0.06282 2.78251 D36 0.75801 -0.00087 0.01064 -0.07484 -0.06422 0.69380 D37 -2.51425 -0.00264 -0.00968 -0.02109 -0.03068 -2.54493 D38 -0.27408 0.00052 -0.00904 0.00066 -0.00828 -0.28236 D39 1.75448 -0.00079 -0.01125 -0.00147 -0.01265 1.74183 D40 2.73094 -0.00081 0.00657 -0.03088 -0.02433 2.70661 D41 0.60559 -0.00042 0.00654 -0.02934 -0.02287 0.58272 D42 -1.43822 -0.00057 0.00714 -0.03556 -0.02838 -1.46660 D43 1.23754 0.00014 -0.00728 0.02063 0.01332 1.25085 D44 -0.90729 -0.00080 -0.00821 0.00692 -0.00135 -0.90864 D45 -2.98128 -0.00056 -0.00664 0.01058 0.00397 -2.97731 D46 -1.76455 0.00043 -0.00701 0.02533 0.01832 -1.74623 D47 2.37380 -0.00050 -0.00794 0.01162 0.00366 2.37746 D48 0.29982 -0.00027 -0.00637 0.01528 0.00898 0.30879 D49 0.15503 -0.00151 -0.00972 -0.02150 -0.03129 0.12375 D50 -3.06972 0.00153 0.00156 0.03210 0.03373 -3.03599 D51 -3.12755 -0.00202 -0.00996 -0.02717 -0.03726 3.11837 D52 -0.06911 0.00102 0.00132 0.02643 0.02775 -0.04136 D53 3.05560 -0.00005 0.00005 -0.01421 -0.01414 3.04145 D54 -0.09147 -0.00005 0.00007 -0.01202 -0.01191 -0.10338 D55 0.05624 -0.00038 0.00030 -0.01136 -0.01109 0.04515 D56 -3.09083 -0.00038 0.00033 -0.00917 -0.00885 -3.09968 D57 3.11262 0.00214 0.00887 0.02636 0.03512 -3.13545 D58 0.05403 -0.00115 -0.00236 -0.02749 -0.02987 0.02415 D59 -0.05894 0.00220 0.00842 0.03203 0.04036 -0.01859 D60 -3.11754 -0.00109 -0.00280 -0.02182 -0.02463 3.14102 D61 3.12719 0.00036 0.00045 0.00893 0.00936 3.13655 D62 -0.01875 0.00059 0.00153 0.01115 0.01261 -0.00614 D63 0.01590 0.00029 0.00090 0.00318 0.00405 0.01994 D64 -3.13004 0.00053 0.00198 0.00539 0.00729 -3.12274 D65 1.27896 -0.00018 -0.00000 -0.01127 -0.01119 1.26777 D66 -2.98612 0.00004 -0.00025 -0.00343 -0.00377 -2.98989 D67 -0.84655 0.00003 -0.00103 -0.00138 -0.00242 -0.84896 D68 -2.92746 -0.00022 0.00035 -0.01493 -0.01449 -2.94195 D69 -0.90936 0.00001 0.00010 -0.00709 -0.00707 -0.91643 D70 1.23022 -0.00000 -0.00068 -0.00503 -0.00572 1.22450 D71 -0.81569 -0.00016 -0.00081 -0.01025 -0.01098 -0.82667 D72 1.20241 0.00006 -0.00107 -0.00241 -0.00356 1.19885 D73 -2.94120 0.00005 -0.00185 -0.00036 -0.00221 -2.94341 D74 1.84326 0.00002 0.01071 0.02076 0.03142 1.87468 D75 -0.16751 -0.00025 0.00772 0.02817 0.03590 -0.13160 D76 -2.26180 -0.00014 0.01109 0.01582 0.02691 -2.23489 D77 -2.27853 0.00030 0.01022 0.03593 0.04613 -2.23239 D78 1.99390 0.00003 0.00722 0.04334 0.05062 2.04451 D79 -0.10040 0.00013 0.01060 0.03100 0.04163 -0.05877 D80 -0.21912 0.00017 0.01105 0.02373 0.03477 -0.18435 D81 -2.22989 -0.00010 0.00806 0.03115 0.03926 -2.19063 D82 1.95900 0.00000 0.01143 0.01880 0.03027 1.98927 D83 -2.78741 0.00004 -0.00227 0.04722 0.04499 -2.74243 D84 -0.68268 0.00036 -0.00215 0.04823 0.04610 -0.63658 D85 1.27344 0.00083 -0.00016 0.05525 0.05506 1.32850 D86 1.42511 -0.00036 -0.00273 0.04624 0.04354 1.46865 D87 -2.75334 -0.00004 -0.00261 0.04726 0.04465 -2.70869 D88 -0.79722 0.00043 -0.00062 0.05428 0.05361 -0.74361 D89 -0.72156 -0.00034 -0.00211 0.04548 0.04338 -0.67818 D90 1.38317 -0.00002 -0.00199 0.04649 0.04449 1.42767 D91 -2.94389 0.00044 0.00000 0.05352 0.05345 -2.89044 D92 0.63104 -0.00028 -0.00682 -0.03783 -0.04464 0.58640 D93 -1.52120 0.00040 -0.00607 -0.03528 -0.04138 -1.56258 D94 2.78005 -0.00023 -0.00771 -0.04064 -0.04830 2.73175 D95 2.65353 -0.00067 -0.00434 -0.04633 -0.05075 2.60278 D96 0.50129 0.00001 -0.00359 -0.04378 -0.04749 0.45380 D97 -1.48065 -0.00062 -0.00523 -0.04914 -0.05440 -1.53506 D98 -1.52715 -0.00035 -0.00649 -0.03679 -0.04332 -1.57047 D99 2.60380 0.00032 -0.00574 -0.03424 -0.04006 2.56374 D100 0.62186 -0.00031 -0.00738 -0.03960 -0.04697 0.57488 D101 3.13427 0.00047 0.00154 0.00964 0.01115 -3.13776 D102 -0.01172 0.00014 0.00043 0.00196 0.00238 -0.00934 D103 -0.00264 0.00022 0.00038 0.00727 0.00766 0.00502 D104 3.13455 -0.00011 -0.00073 -0.00041 -0.00112 3.13344 D105 -0.01698 -0.00035 -0.00123 -0.00696 -0.00814 -0.02512 D106 3.12917 -0.00001 -0.00008 0.00099 0.00093 3.13009 D107 3.13052 -0.00035 -0.00125 -0.00934 -0.01056 3.11995 D108 -0.00652 -0.00001 -0.00011 -0.00139 -0.00149 -0.00802 Item Value Threshold Converged? Maximum Force 0.006150 0.002500 NO RMS Force 0.001129 0.001667 YES Maximum Displacement 0.409098 0.010000 NO RMS Displacement 0.090926 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 3.013909 0.000000 3 P 2.995212 4.875473 0.000000 4 O 1.613352 1.636390 3.432461 0.000000 5 O 1.630381 4.127594 1.634252 2.512859 0.000000 6 O 3.445222 1.596922 4.977633 2.505641 4.536885 7 O 1.606296 3.371100 3.316528 2.488567 2.569138 8 O 3.364607 1.618894 5.922681 2.571051 4.829741 9 O 4.120067 6.104387 1.613262 4.581645 2.505162 10 O 3.423055 4.206109 1.603391 3.059124 2.503451 11 O 8.167288 6.923976 8.759736 7.710437 8.969616 12 O 7.812699 5.703120 8.822678 6.929501 8.797740 13 O 5.215710 4.437311 6.536228 5.028115 6.294927 14 O 1.470024 3.762973 4.156485 2.621092 2.560025 15 O 4.149591 1.471596 5.493301 2.562899 4.941458 16 O 3.614879 5.538413 1.476042 4.265866 2.615345 17 O 7.524127 6.502741 9.438844 7.402473 8.890744 18 O 9.029080 9.470639 10.805038 9.697459 10.188007 19 N 6.945571 6.619713 8.313730 7.104239 8.036765 20 N 7.965742 7.777562 9.845764 8.295445 9.253699 21 C 4.732473 2.645689 6.373770 3.875277 5.937544 22 C 6.516879 5.833533 7.617407 6.415361 7.511492 23 C 5.477157 3.923662 6.686065 4.855608 6.519667 24 C 7.564299 6.295002 8.626292 7.169834 8.577724 25 C 6.956237 5.180451 8.219771 6.295961 8.054708 26 C 7.368814 6.822377 9.139585 7.479944 8.647458 27 C 8.243230 8.526056 9.926911 8.805292 9.394763 28 C 7.160026 7.376961 8.295178 7.585312 8.094693 29 C 7.793174 8.271151 9.088551 8.400206 8.760162 30 H 2.179061 4.340149 3.456393 3.374919 2.797992 31 H 3.515933 2.187978 6.156020 2.803796 4.913311 32 H 4.290677 4.815789 2.166324 3.868403 3.384825 33 H 4.409838 6.737060 2.173002 5.154722 2.799016 34 H 8.925603 7.834146 9.461437 8.567543 9.706189 35 H 7.845194 5.454960 9.019257 6.830165 8.890778 36 H 8.456589 8.137317 10.537851 8.746630 9.832365 37 H 5.440056 2.866277 6.952458 4.325581 6.571605 38 H 4.809496 2.931225 6.873969 4.146884 6.208296 39 H 6.706511 6.304867 7.388336 6.691453 7.494111 40 H 5.567428 4.092132 6.273889 4.867569 6.366619 41 H 8.396956 7.109888 9.625080 8.047514 9.494357 42 H 7.114364 5.267300 8.731344 6.486551 8.370630 43 H 7.048175 7.408921 7.791554 7.485667 7.791579 44 H 8.201033 8.989807 9.288756 8.954791 9.029425 6 7 8 9 10 6 O 0.000000 7 O 3.011084 0.000000 8 O 2.488395 3.733029 0.000000 9 O 6.446553 4.761834 7.111705 0.000000 10 O 4.414276 3.841056 5.556619 2.498771 0.000000 11 O 5.372281 6.883753 7.415356 10.332386 8.353679 12 O 4.452481 6.923739 6.141370 10.350127 8.080043 13 O 2.930299 3.923623 4.627291 8.145053 6.415738 14 O 4.441652 2.655887 3.511487 4.956356 4.715714 15 O 2.643396 4.699874 2.643581 6.526420 4.453746 16 O 5.220897 3.263766 6.517407 2.632658 2.650929 17 O 5.342479 6.397343 5.973405 11.014096 9.381436 18 O 8.432839 7.758261 8.773332 12.209233 11.400930 19 N 5.215207 5.504059 6.467002 9.895781 8.474384 20 N 6.653190 6.701021 7.142295 11.362959 10.149796 21 C 1.449564 4.111313 2.967755 7.874039 5.803563 22 C 4.300151 5.111953 5.990124 9.227120 7.555449 23 C 2.406046 4.465230 4.360753 8.266108 6.216870 24 C 4.782612 6.301036 6.509245 10.233352 8.309204 25 C 3.801157 5.939492 5.411111 9.798472 7.700919 26 C 5.583127 6.087285 6.360860 10.708553 9.264449 27 C 7.391014 6.897523 7.956430 11.388236 10.428786 28 C 6.003420 5.622969 7.265547 9.819044 8.686538 29 C 7.017568 6.312449 7.962445 10.548355 9.637378 30 H 3.920332 0.975229 4.585919 4.804446 4.322904 31 H 3.372056 4.231046 0.975352 7.175590 5.825037 32 H 4.814278 4.469062 6.261593 2.917843 0.974886 33 H 7.044901 5.000100 7.600475 0.975157 3.382767 34 H 6.267428 7.567280 8.270534 11.029149 9.141099 35 H 4.415676 7.126496 5.823633 10.506556 8.184605 36 H 7.132891 7.311262 7.332497 12.037813 10.811284 37 H 2.081971 5.023010 3.307381 8.383063 6.157837 38 H 2.085008 4.222817 2.621732 8.355737 6.470486 39 H 4.734903 5.214899 6.658368 8.975152 7.391133 40 H 2.568799 4.567889 4.889386 7.831755 5.683114 41 H 5.660494 7.131694 7.137088 11.236728 9.351467 42 H 4.061286 6.180306 5.175387 10.300885 8.265659 43 H 5.982622 5.454406 7.520311 9.295735 8.203841 44 H 7.761426 6.709701 8.731314 10.675521 9.979103 11 12 13 14 15 11 O 0.000000 12 O 2.612590 0.000000 13 O 3.276161 3.614644 0.000000 14 O 9.212359 8.760001 6.076361 0.000000 15 O 7.541287 5.969890 5.521723 4.872075 0.000000 16 O 8.143415 8.635340 6.097712 4.805485 6.342508 17 O 4.337518 4.402657 3.151001 7.913756 7.520881 18 O 7.515476 8.640435 6.072650 9.061481 10.821155 19 N 3.604963 4.833210 2.355861 7.561918 7.785118 20 N 5.651450 6.440733 4.224175 8.178617 9.017308 21 C 4.524028 3.270812 2.397826 5.549099 3.421588 22 C 2.430473 3.643004 1.415066 7.361256 6.852364 23 C 3.064642 2.491034 1.433675 6.435824 4.699764 24 C 1.417739 2.436122 2.406723 8.445449 7.057405 25 C 2.397954 1.409880 2.355278 7.816325 5.781757 26 C 4.398039 5.067185 3.040559 7.771809 7.975768 27 C 6.329052 7.496196 4.906928 8.432287 9.849356 28 C 4.450615 6.052075 3.260677 7.752354 8.629657 29 C 5.709377 7.238776 4.415800 8.180633 9.596165 30 H 7.242292 7.573181 4.326610 2.947145 5.668742 31 H 8.390003 7.057542 5.576594 3.342016 2.905757 32 H 8.192361 8.039851 6.610723 5.636511 4.953081 33 H 10.833058 10.990357 8.546522 5.061699 7.284104 34 H 0.968136 3.431648 3.948435 9.947875 8.494595 35 H 3.575839 0.968537 4.100403 8.718798 5.563714 36 H 6.344741 6.851545 4.920077 8.536987 9.342504 37 H 4.809253 2.984182 3.337525 6.249237 3.153298 38 H 5.018177 3.813148 2.564819 5.359173 3.872317 39 H 2.373055 4.175147 2.064128 7.670737 7.303926 40 H 2.945395 2.626136 2.089707 6.709453 4.697537 41 H 2.087812 2.966026 3.214070 9.167045 7.882780 42 H 3.284207 2.087159 2.717000 7.791653 5.915183 43 H 4.273505 6.134231 3.345830 7.795735 8.622846 44 H 6.470152 8.170666 5.252601 8.572098 10.343049 16 17 18 19 20 16 O 0.000000 17 O 9.042899 0.000000 18 O 10.051066 4.574060 0.000000 19 N 7.610464 2.313891 4.070384 0.000000 20 N 9.238741 2.285561 2.290162 2.340059 0.000000 21 C 6.472938 4.240260 7.911584 4.542525 5.900644 22 C 6.978992 2.826889 5.532824 1.467796 3.703859 23 C 6.464269 3.715909 7.339705 3.535811 5.317382 24 C 8.098259 2.942228 6.491743 2.600308 4.454731 25 C 7.952527 3.166103 7.315484 3.532479 5.126383 26 C 8.585979 1.219575 3.600708 1.407242 1.383464 27 C 9.168475 3.624242 1.217956 2.855423 1.416128 28 C 7.404628 3.553701 3.578674 1.385146 2.674873 29 C 8.182363 4.075125 2.399275 2.413173 2.387144 30 H 3.108310 6.686196 7.448237 5.556951 6.663632 31 H 6.906810 6.799357 9.399852 7.350117 7.876028 32 H 2.815619 9.673462 11.766932 8.655645 10.485241 33 H 2.830404 11.338917 12.169187 10.135781 11.500013 34 H 8.737637 4.609433 7.381491 3.728528 5.668936 35 H 8.984249 4.697176 9.115522 5.459098 6.864014 36 H 10.021807 2.470806 2.486148 3.248163 1.016672 37 H 7.180551 4.844783 8.827723 5.402845 6.726730 38 H 6.980681 3.663173 7.289644 4.337901 5.284863 39 H 6.582477 3.857264 5.907375 2.041555 4.379076 40 H 6.011840 4.702690 8.108454 4.172999 6.183670 41 H 9.082109 2.556592 6.129835 2.686610 4.072934 42 H 8.539048 2.496228 6.948168 3.573075 4.679498 43 H 6.779796 4.390974 4.514057 2.081539 3.759329 44 H 8.272677 5.159362 2.707749 3.396273 3.380335 21 22 23 24 25 21 C 0.000000 22 C 3.606165 0.000000 23 C 1.509735 2.322206 0.000000 24 C 3.750646 1.563948 2.399047 0.000000 25 C 2.553965 2.430745 1.543985 1.539421 0.000000 26 C 4.711254 2.490461 4.011709 3.127234 3.746317 27 C 6.843128 4.317438 6.178716 5.314458 6.168764 28 C 5.591123 2.457018 4.588388 3.747764 4.796370 29 C 6.629132 3.724345 5.776517 4.930153 5.943578 30 H 4.917532 5.345386 5.092137 6.678229 6.515663 31 H 3.925840 6.938004 5.333970 7.476140 6.364667 32 H 6.111521 7.640890 6.346489 8.313935 7.774016 33 H 8.456092 9.586006 8.810188 10.694577 10.348246 34 H 5.422766 2.841507 3.952766 1.955236 3.215923 35 H 3.176571 4.349226 2.854477 3.243457 1.940365 36 H 6.300455 4.508235 5.882695 5.073650 5.581462 37 H 1.096968 4.381107 2.139895 4.169284 2.736026 38 H 1.093773 3.730373 2.151852 3.983858 2.879311 39 H 4.284672 1.096763 2.911690 2.154317 3.186542 40 H 2.148204 2.788631 1.098863 2.805723 2.170418 41 H 4.511723 2.223579 3.322119 1.094257 2.194842 42 H 2.665561 2.861352 2.158384 2.130379 1.093902 43 H 5.735709 2.558167 4.620011 3.889286 4.986917 44 H 7.507860 4.583624 6.641660 5.836396 6.901366 26 27 28 29 30 26 C 0.000000 27 C 2.528466 0.000000 28 C 2.425092 2.432728 0.000000 29 C 2.855656 1.458720 1.348585 0.000000 30 H 6.207304 6.658889 5.436600 5.992282 0.000000 31 H 7.186741 8.658667 8.101260 8.720805 5.033542 32 H 9.542963 10.750339 8.850355 9.870744 4.905888 33 H 10.949867 11.417429 9.942096 10.568578 4.862332 34 H 4.541777 6.236120 4.408915 5.584848 7.835496 35 H 5.515130 8.009049 6.734918 7.870440 7.855012 36 H 2.031639 2.074373 3.691355 3.309874 7.319208 37 H 5.491559 7.761501 6.532817 7.597723 5.884323 38 H 4.213521 6.303247 5.424535 6.299466 4.967190 39 H 3.340113 4.701223 2.442729 3.790231 5.338511 40 H 4.886032 6.919131 5.050932 6.325197 5.193418 41 H 2.847442 5.026022 3.866157 4.860439 7.466491 42 H 3.362828 5.880847 4.935918 5.916704 6.761064 43 H 3.366663 3.438276 1.087414 2.133539 5.218252 44 H 3.939882 2.191366 2.128078 1.084285 6.247241 31 32 33 34 35 31 H 0.000000 32 H 6.609096 0.000000 33 H 7.635734 3.801091 0.000000 34 H 9.245583 8.952984 11.485500 0.000000 35 H 6.684095 8.203317 11.181694 4.384125 0.000000 36 H 8.003418 11.196295 12.178593 6.380729 7.166876 37 H 4.169986 6.410219 9.046377 5.744063 2.608825 38 H 3.556437 6.889405 8.860505 5.836957 3.656008 39 H 7.599697 7.369421 9.309454 2.631218 4.984369 40 H 5.834875 5.664301 8.430738 3.872013 3.095736 41 H 8.080650 9.386395 11.668419 2.208630 3.669477 42 H 6.085899 8.445693 10.820762 3.963345 2.224138 43 H 8.371749 8.276227 9.418825 4.217023 6.890698 44 H 9.456679 10.191753 10.609920 6.281264 8.838623 36 37 38 39 40 36 H 0.000000 37 H 7.051889 0.000000 38 H 5.558339 1.794645 0.000000 39 H 5.281892 5.051074 4.580842 0.000000 40 H 6.830298 2.541613 3.054206 2.989994 0.000000 41 H 4.576143 4.879855 4.543248 2.875233 3.859242 42 H 4.958568 2.833213 2.576648 3.824861 3.053180 43 H 4.775222 6.672085 5.762187 2.073127 4.848062 44 H 4.225304 8.506022 7.224219 4.450158 7.092355 41 42 43 44 41 H 0.000000 42 H 2.335822 0.000000 43 H 4.217341 5.345568 0.000000 44 H 5.812484 6.945363 2.492461 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.997781 -1.006730 -1.100393 2 15 0 -2.009475 1.824384 -1.403192 3 15 0 -4.517233 -1.210475 1.472747 4 8 0 -3.037077 0.604870 -1.036328 5 8 0 -4.244391 -1.402641 -0.127069 6 8 0 -0.817163 1.559840 -0.374325 7 8 0 -1.678970 -1.322119 -0.239317 8 8 0 -1.331739 1.370438 -2.801556 9 8 0 -6.072858 -1.626468 1.570709 10 8 0 -4.593077 0.386934 1.588479 11 8 0 3.505485 2.055742 2.776896 12 8 0 2.672352 3.890594 1.114118 13 8 0 1.735731 0.447329 0.537654 14 8 0 -3.149718 -1.610972 -2.431850 15 8 0 -2.700549 3.123255 -1.372390 16 8 0 -3.575936 -1.941836 2.343248 17 8 0 4.363399 0.547588 -1.198468 18 8 0 5.563344 -3.862837 -1.372563 19 7 0 3.737949 -0.793385 0.580492 20 7 0 4.939767 -1.663897 -1.228850 21 6 0 0.486782 2.154741 -0.591257 22 6 0 2.953018 0.260416 1.234567 23 6 0 1.370312 1.832670 0.589820 24 6 0 3.615464 1.665150 1.418467 25 6 0 2.716712 2.588251 0.575884 26 6 0 4.343982 -0.549395 -0.665913 27 6 0 4.994768 -2.991573 -0.739289 28 6 0 3.725846 -2.069080 1.120015 29 6 0 4.316323 -3.135938 0.543964 30 1 0 -1.585734 -2.268232 -0.021948 31 1 0 -1.976387 1.318664 -3.531665 32 1 0 -4.567616 0.687732 2.515450 33 1 0 -6.195658 -2.590517 1.490336 34 1 0 4.291770 1.748868 3.251101 35 1 0 2.388201 4.493518 0.411405 36 1 0 5.381243 -1.501968 -2.130238 37 1 0 0.371853 3.242618 -0.672827 38 1 0 0.918857 1.753926 -1.512668 39 1 0 2.751195 -0.129183 2.239738 40 1 0 0.839128 2.055761 1.525541 41 1 0 4.653688 1.683798 1.073298 42 1 0 3.115146 2.572909 -0.442761 43 1 0 3.195085 -2.146757 2.065916 44 1 0 4.292644 -4.117059 1.004956 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1824506 0.0711070 0.0636634 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3743.2268201635 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.13761634 A.U. after 12 cycles Convg = 0.7563D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005823565 RMS 0.001295040 Step number 8 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.37D-01 RLast= 3.16D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00233 0.00439 0.00671 0.01044 0.01342 Eigenvalues --- 0.01393 0.02043 0.02381 0.02497 0.02591 Eigenvalues --- 0.02653 0.02666 0.02690 0.02738 0.02805 Eigenvalues --- 0.02861 0.03100 0.03564 0.03655 0.04246 Eigenvalues --- 0.04979 0.05159 0.05261 0.05296 0.05312 Eigenvalues --- 0.05367 0.05388 0.05442 0.05463 0.05483 Eigenvalues --- 0.05519 0.05527 0.05696 0.05802 0.06012 Eigenvalues --- 0.06144 0.06693 0.07886 0.08652 0.09954 Eigenvalues --- 0.11615 0.13148 0.13587 0.13666 0.13812 Eigenvalues --- 0.13839 0.14536 0.14757 0.14913 0.15618 Eigenvalues --- 0.15752 0.15981 0.15999 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16023 0.16237 Eigenvalues --- 0.16525 0.17482 0.18370 0.19647 0.20156 Eigenvalues --- 0.21475 0.21511 0.21573 0.21671 0.21906 Eigenvalues --- 0.21927 0.22091 0.22404 0.23582 0.23924 Eigenvalues --- 0.24548 0.24774 0.25004 0.25008 0.25268 Eigenvalues --- 0.25529 0.27101 0.27405 0.27963 0.33611 Eigenvalues --- 0.33724 0.33901 0.34298 0.34302 0.34677 Eigenvalues --- 0.36294 0.38150 0.38733 0.41279 0.41663 Eigenvalues --- 0.44932 0.48494 0.49056 0.49926 0.50830 Eigenvalues --- 0.51216 0.51397 0.54669 0.55046 0.56533 Eigenvalues --- 0.61025 0.61823 0.62662 0.66870 0.76939 Eigenvalues --- 0.77110 0.77175 0.79811 0.91901 0.92787 Eigenvalues --- 0.93546 0.94379 0.94859 0.95587 0.96925 Eigenvalues --- 0.98055 0.98916 0.99965 1.00105 1.00186 Eigenvalues --- 1.031951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.568 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.85915 0.01973 0.12112 Cosine: 0.972 > 0.840 Length: 0.980 GDIIS step was calculated using 3 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.08596116 RMS(Int)= 0.00237459 Iteration 2 RMS(Cart)= 0.00453214 RMS(Int)= 0.00007536 Iteration 3 RMS(Cart)= 0.00001401 RMS(Int)= 0.00007511 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007511 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04879 -0.00354 -0.00335 0.00253 -0.00081 3.04798 R2 3.08097 -0.00342 -0.00420 0.00544 0.00124 3.08221 R3 3.03546 -0.00298 -0.00457 0.00704 0.00248 3.03793 R4 2.77794 -0.00105 -0.00035 0.00043 0.00007 2.77802 R5 3.09233 -0.00308 -0.00479 0.00771 0.00292 3.09525 R6 3.01774 -0.00300 -0.00353 0.00396 0.00043 3.01817 R7 3.05927 -0.00277 -0.00528 0.00930 0.00402 3.06329 R8 2.78091 -0.00112 -0.00036 0.00034 -0.00002 2.78089 R9 3.08829 -0.00323 -0.00464 0.00672 0.00208 3.09037 R10 3.04862 -0.00398 -0.00462 0.00611 0.00148 3.05011 R11 3.02997 -0.00343 -0.00431 0.00563 0.00132 3.03129 R12 2.78932 -0.00095 -0.00035 0.00037 0.00003 2.78934 R13 2.73928 -0.00114 -0.00364 0.00668 0.00304 2.74232 R14 1.84292 -0.00253 -0.00174 0.00033 -0.00141 1.84150 R15 1.84315 -0.00260 -0.00168 0.00006 -0.00162 1.84153 R16 1.84278 -0.00260 -0.00164 -0.00012 -0.00175 1.84103 R17 1.84227 -0.00266 -0.00165 -0.00025 -0.00190 1.84036 R18 2.67914 0.00132 -0.00062 0.00941 0.00879 2.68793 R19 1.82951 0.00009 0.00020 -0.00051 -0.00031 1.82920 R20 2.66429 -0.00015 -0.00000 0.00037 0.00037 2.66466 R21 1.83027 0.00029 0.00024 -0.00009 0.00015 1.83042 R22 2.67409 -0.00016 0.00081 0.00142 0.00224 2.67633 R23 2.70925 -0.00136 -0.00116 -0.00134 -0.00245 2.70680 R24 2.30466 0.00134 -0.00009 0.00291 0.00282 2.30748 R25 2.30160 -0.00005 0.00035 0.00029 0.00064 2.30225 R26 2.77373 -0.00304 -0.00242 0.00192 -0.00050 2.77323 R27 2.65930 -0.00358 -0.00054 -0.00506 -0.00553 2.65377 R28 2.61755 -0.00079 -0.00029 -0.00057 -0.00086 2.61669 R29 2.61437 -0.00211 -0.00047 -0.00326 -0.00367 2.61070 R30 2.67609 -0.00173 -0.00249 0.00251 0.00002 2.67612 R31 1.92123 -0.00200 -0.00105 -0.00135 -0.00240 1.91883 R32 2.85298 0.00051 0.00039 0.00189 0.00229 2.85527 R33 2.07297 0.00004 0.00027 -0.00088 -0.00061 2.07236 R34 2.06693 -0.00012 0.00010 -0.00023 -0.00013 2.06680 R35 2.95543 -0.00215 0.00041 -0.00875 -0.00840 2.94703 R36 2.07258 -0.00007 0.00043 -0.00188 -0.00145 2.07114 R37 2.91771 0.00022 0.00017 -0.00190 -0.00168 2.91603 R38 2.07655 0.00000 0.00042 -0.00132 -0.00090 2.07565 R39 2.90908 0.00119 0.00117 0.00014 0.00124 2.91033 R40 2.06785 -0.00093 -0.00073 -0.00258 -0.00330 2.06454 R41 2.06718 0.00186 0.00110 0.00184 0.00293 2.07011 R42 2.75658 -0.00162 -0.00108 -0.00252 -0.00367 2.75292 R43 2.54846 0.00001 -0.00006 0.00108 0.00097 2.54943 R44 2.05491 -0.00194 -0.00131 -0.00120 -0.00251 2.05241 R45 2.04900 -0.00180 -0.00123 -0.00135 -0.00258 2.04642 A1 1.77240 -0.00002 0.00066 -0.00343 -0.00277 1.76963 A2 1.76689 0.00088 0.00126 0.00187 0.00314 1.77003 A3 2.03090 -0.00022 -0.00024 -0.00151 -0.00175 2.02915 A4 1.83388 -0.00005 0.00055 -0.00076 -0.00020 1.83368 A5 1.94108 0.00007 -0.00023 0.00148 0.00125 1.94232 A6 2.08253 -0.00055 -0.00156 0.00159 0.00003 2.08256 A7 1.77314 0.00038 0.00146 -0.00222 -0.00075 1.77239 A8 1.82097 0.00048 0.00056 0.00182 0.00238 1.82336 A9 1.93712 -0.00009 -0.00038 0.00119 0.00081 1.93793 A10 1.76960 0.00043 0.00085 0.00078 0.00164 1.77124 A11 2.07528 -0.00038 -0.00136 0.00070 -0.00065 2.07462 A12 2.05124 -0.00058 -0.00064 -0.00218 -0.00282 2.04841 A13 1.76207 0.00030 0.00110 0.00033 0.00143 1.76350 A14 1.76777 0.00070 0.00068 0.00076 0.00144 1.76921 A15 1.99610 0.00009 0.00032 -0.00162 -0.00130 1.99480 A16 1.77920 0.00030 0.00055 0.00234 0.00290 1.78210 A17 2.03908 -0.00048 -0.00119 0.00074 -0.00045 2.03863 A18 2.07286 -0.00065 -0.00098 -0.00199 -0.00297 2.06990 A19 2.37494 -0.00309 0.00232 -0.02403 -0.02170 2.35324 A20 2.32336 -0.00361 0.00268 -0.02636 -0.02367 2.29969 A21 2.10275 -0.00068 0.00486 -0.01373 -0.00887 2.09388 A22 1.96976 -0.00000 0.00201 -0.00165 0.00035 1.97011 A23 1.96576 -0.00015 0.00281 -0.00529 -0.00249 1.96328 A24 1.95125 -0.00017 0.00255 -0.00479 -0.00223 1.94902 A25 1.95497 -0.00009 0.00217 -0.00435 -0.00218 1.95279 A26 1.89546 -0.00082 -0.00210 0.00037 -0.00173 1.89373 A27 1.88313 -0.00008 0.00004 -0.00253 -0.00249 1.88064 A28 1.90601 -0.00089 -0.00364 0.00580 0.00216 1.90817 A29 2.09498 -0.00582 -0.00277 0.00151 -0.00134 2.09364 A30 2.07484 0.00462 0.00242 -0.00238 -0.00004 2.07481 A31 2.10416 0.00118 0.00039 -0.00032 0.00019 2.10435 A32 2.25406 -0.00089 -0.00091 -0.00143 -0.00223 2.25183 A33 2.00364 0.00040 0.00025 0.00123 0.00141 2.00505 A34 2.02524 0.00049 0.00064 0.00037 0.00095 2.02619 A35 1.89843 0.00019 0.00082 -0.00043 0.00039 1.89882 A36 1.90063 -0.00006 0.00035 -0.00163 -0.00128 1.89935 A37 1.90819 -0.00003 0.00071 -0.00174 -0.00103 1.90716 A38 1.90821 0.00003 -0.00006 -0.00152 -0.00159 1.90662 A39 1.92802 -0.00017 -0.00067 0.00252 0.00186 1.92987 A40 1.92001 0.00005 -0.00113 0.00271 0.00159 1.92160 A41 1.91282 -0.00124 -0.00197 -0.01569 -0.01766 1.89516 A42 1.87931 0.00210 0.00143 0.00259 0.00382 1.88313 A43 1.91770 0.00002 0.00062 0.00945 0.01012 1.92782 A44 2.06093 -0.00314 -0.00161 -0.00438 -0.00600 2.05493 A45 1.82531 0.00293 0.00429 0.00829 0.01263 1.83795 A46 1.86423 -0.00055 -0.00260 0.00164 -0.00100 1.86323 A47 1.90375 -0.00009 0.00099 -0.00044 0.00056 1.90431 A48 1.82376 -0.00044 -0.00194 0.00159 -0.00031 1.82346 A49 1.92876 0.00070 0.00166 -0.00117 0.00045 1.92921 A50 1.98108 -0.00020 0.00071 -0.00732 -0.00670 1.97438 A51 1.91767 -0.00015 -0.00038 0.00273 0.00237 1.92004 A52 1.90696 0.00020 -0.00102 0.00451 0.00354 1.91050 A53 1.90421 0.00044 0.00318 -0.00049 0.00274 1.90695 A54 1.89014 0.00200 0.00373 0.00681 0.01056 1.90070 A55 1.95104 -0.00066 -0.00073 0.00467 0.00392 1.95496 A56 1.79974 -0.00191 -0.00289 -0.00253 -0.00552 1.79422 A57 1.96070 0.00066 -0.00048 -0.00381 -0.00426 1.95644 A58 1.95095 -0.00053 -0.00276 -0.00483 -0.00759 1.94336 A59 2.00552 -0.00078 -0.00022 -0.01171 -0.01194 1.99358 A60 1.94263 0.00023 0.00041 0.00515 0.00558 1.94821 A61 1.96050 -0.00032 -0.00113 -0.00812 -0.00927 1.95122 A62 1.78311 0.00055 -0.00060 0.00027 -0.00033 1.78278 A63 1.89564 0.00012 0.00077 0.00702 0.00773 1.90337 A64 1.86359 0.00035 0.00094 0.00982 0.01070 1.87428 A65 2.15265 -0.00204 0.00026 -0.00420 -0.00458 2.14807 A66 2.14132 0.00149 -0.00061 0.00256 0.00129 2.14260 A67 1.98907 0.00055 0.00027 0.00261 0.00253 1.99160 A68 2.10488 -0.00048 0.00002 -0.00156 -0.00154 2.10333 A69 2.21897 -0.00051 -0.00137 0.00135 -0.00002 2.21895 A70 1.95934 0.00099 0.00135 0.00022 0.00154 1.96088 A71 2.16323 -0.00144 -0.00107 0.00024 -0.00083 2.16240 A72 1.99201 0.00132 0.00058 0.00495 0.00552 1.99754 A73 2.12794 0.00012 0.00049 -0.00519 -0.00470 2.12324 A74 2.09569 -0.00040 -0.00013 -0.00080 -0.00100 2.09469 A75 2.06431 0.00041 0.00005 0.00257 0.00265 2.06696 A76 2.12311 -0.00000 0.00008 -0.00183 -0.00173 2.12138 D1 2.84877 0.00038 -0.00041 0.01105 0.01064 2.85941 D2 0.96149 0.00019 -0.00153 0.01227 0.01074 0.97223 D3 -1.32434 0.00034 -0.00037 0.00968 0.00931 -1.31503 D4 -1.14212 -0.00232 0.01524 -0.09192 -0.07668 -1.21880 D5 0.69273 -0.00139 0.01698 -0.09127 -0.07429 0.61844 D6 2.96921 -0.00208 0.01525 -0.08879 -0.07354 2.89567 D7 2.94776 0.00005 -0.00096 0.00268 0.00171 2.94947 D8 1.10884 -0.00020 -0.00226 0.00595 0.00369 1.11253 D9 -1.08204 0.00014 -0.00129 0.00343 0.00215 -1.07989 D10 -1.10894 -0.00158 0.01197 -0.06481 -0.05283 -1.16178 D11 0.72540 -0.00086 0.01353 -0.06417 -0.05065 0.67475 D12 2.95093 -0.00131 0.01288 -0.06490 -0.05201 2.89892 D13 2.82529 0.00132 -0.00573 0.04450 0.03876 2.86404 D14 0.95070 0.00059 -0.00699 0.04297 0.03599 0.98669 D15 -1.32739 0.00128 -0.00589 0.04472 0.03883 -1.28856 D16 1.12938 0.00040 -0.00631 0.03242 0.02611 1.15549 D17 2.96638 0.00108 -0.00431 0.03081 0.02650 2.99288 D18 -1.02385 0.00052 -0.00585 0.03085 0.02500 -0.99885 D19 2.97096 0.00008 0.00230 -0.00878 -0.00648 2.96448 D20 1.14382 -0.00049 0.00125 -0.01151 -0.01026 1.13357 D21 -1.10738 -0.00025 0.00179 -0.00856 -0.00678 -1.11415 D22 1.29697 0.00050 -0.00769 0.03837 0.03068 1.32765 D23 3.11497 0.00140 -0.00653 0.03984 0.03332 -3.13489 D24 -0.87900 0.00044 -0.00821 0.03973 0.03152 -0.84748 D25 -2.93254 0.00084 -0.00657 0.03844 0.03187 -2.90067 D26 1.53712 0.00026 -0.00806 0.03729 0.02923 1.56635 D27 -0.73128 0.00112 -0.00623 0.03566 0.02943 -0.70185 D28 3.05744 0.00001 0.00509 -0.01766 -0.01258 3.04486 D29 0.97923 -0.00010 0.00448 -0.01463 -0.01015 0.96908 D30 -1.11905 -0.00011 0.00520 -0.01590 -0.01069 -1.12974 D31 1.58476 0.00076 -0.01183 0.04662 0.03486 1.61962 D32 -2.75133 -0.00024 -0.01164 0.04685 0.03512 -2.71620 D33 -0.59452 0.00005 -0.01303 0.04859 0.03557 -0.55894 D34 -1.48488 -0.00003 0.02158 -0.10127 -0.07974 -1.56462 D35 2.78251 -0.00038 0.02220 -0.09758 -0.07541 2.70710 D36 0.69380 -0.00077 0.02150 -0.10817 -0.08660 0.60720 D37 -2.54493 0.00323 -0.00701 0.06080 0.05380 -2.49114 D38 -0.28236 -0.00012 -0.00942 0.04597 0.03662 -0.24574 D39 1.74183 0.00040 -0.01139 0.05437 0.04304 1.78487 D40 2.70661 -0.00029 0.01111 -0.04012 -0.02892 2.67769 D41 0.58272 0.00024 0.01087 -0.03216 -0.02115 0.56158 D42 -1.46660 -0.00009 0.01236 -0.03776 -0.02534 -1.49194 D43 1.25085 -0.00043 -0.01040 0.01228 0.00195 1.25280 D44 -0.90864 0.00022 -0.00942 0.02595 0.01652 -0.89212 D45 -2.97731 0.00057 -0.00833 0.02022 0.01188 -2.96542 D46 -1.74623 -0.00040 -0.01079 0.02161 0.01085 -1.73538 D47 2.37746 0.00025 -0.00981 0.03528 0.02542 2.40288 D48 0.30879 0.00060 -0.00872 0.02954 0.02079 0.32958 D49 0.12375 -0.00033 -0.00697 -0.02873 -0.03557 0.08817 D50 -3.03599 -0.00055 -0.00292 0.03016 0.02722 -3.00877 D51 3.11837 -0.00008 -0.00641 -0.03838 -0.04465 3.07372 D52 -0.04136 -0.00030 -0.00236 0.02050 0.01814 -0.02322 D53 3.04145 -0.00036 0.00205 -0.01460 -0.01249 3.02896 D54 -0.10338 -0.00039 0.00176 -0.01547 -0.01368 -0.11706 D55 0.04515 0.00026 0.00192 -0.00538 -0.00340 0.04175 D56 -3.09968 0.00023 0.00163 -0.00624 -0.00459 -3.10428 D57 -3.13545 -0.00017 0.00544 0.03161 0.03718 -3.09827 D58 0.02415 0.00009 0.00145 -0.02677 -0.02533 -0.00117 D59 -0.01859 -0.00002 0.00418 0.04033 0.04461 0.02602 D60 3.14102 0.00025 0.00019 -0.01805 -0.01790 3.12312 D61 3.13655 -0.00002 -0.00080 0.00824 0.00743 -3.13920 D62 -0.00614 0.00009 0.00001 0.01502 0.01504 0.00890 D63 0.01994 -0.00018 0.00048 -0.00058 -0.00008 0.01987 D64 -3.12274 -0.00006 0.00129 0.00619 0.00753 -3.11522 D65 1.26777 0.00048 0.00158 0.00709 0.00865 1.27642 D66 -2.98989 -0.00024 0.00023 0.00439 0.00464 -2.98525 D67 -0.84896 -0.00023 -0.00087 0.00711 0.00625 -0.84271 D68 -2.94195 0.00054 0.00245 0.00397 0.00641 -2.93554 D69 -0.91643 -0.00018 0.00111 0.00128 0.00240 -0.91403 D70 1.22450 -0.00018 0.00000 0.00400 0.00402 1.22851 D71 -0.82667 0.00051 0.00059 0.00796 0.00853 -0.81814 D72 1.19885 -0.00022 -0.00075 0.00526 0.00453 1.20338 D73 -2.94341 -0.00021 -0.00185 0.00799 0.00614 -2.93726 D74 1.87468 0.00121 0.00811 -0.03502 -0.02691 1.84777 D75 -0.13160 -0.00032 0.00398 -0.04132 -0.03736 -0.16896 D76 -2.23489 0.00115 0.00920 -0.03203 -0.02283 -2.25772 D77 -2.23239 -0.00103 0.00546 -0.05747 -0.05202 -2.28441 D78 2.04451 -0.00255 0.00132 -0.06378 -0.06246 1.98205 D79 -0.05877 -0.00109 0.00654 -0.05449 -0.04794 -0.10671 D80 -0.18435 0.00040 0.00804 -0.04823 -0.04019 -0.22454 D81 -2.19063 -0.00113 0.00390 -0.05454 -0.05064 -2.24127 D82 1.98927 0.00034 0.00912 -0.04525 -0.03612 1.95316 D83 -2.74243 -0.00127 -0.00899 0.00398 -0.00500 -2.74743 D84 -0.63658 -0.00103 -0.00901 0.00430 -0.00465 -0.64123 D85 1.32850 -0.00035 -0.00794 0.01804 0.01014 1.33863 D86 1.46865 -0.00077 -0.00933 0.00741 -0.00193 1.46672 D87 -2.70869 -0.00054 -0.00935 0.00773 -0.00158 -2.71027 D88 -0.74361 0.00015 -0.00828 0.02147 0.01321 -0.73040 D89 -0.67818 -0.00059 -0.00858 0.00564 -0.00294 -0.68111 D90 1.42767 -0.00035 -0.00860 0.00596 -0.00259 1.42508 D91 -2.89044 0.00033 -0.00753 0.01969 0.01220 -2.87824 D92 0.58640 -0.00032 -0.00169 0.00982 0.00812 0.59452 D93 -1.56258 0.00015 -0.00127 0.02095 0.01968 -1.54290 D94 2.73175 -0.00034 -0.00222 0.00942 0.00722 2.73897 D95 2.60278 0.00010 0.00206 0.01090 0.01297 2.61575 D96 0.45380 0.00057 0.00248 0.02202 0.02453 0.47833 D97 -1.53506 0.00008 0.00154 0.01050 0.01206 -1.52299 D98 -1.57047 -0.00054 -0.00149 0.00236 0.00084 -1.56963 D99 2.56374 -0.00006 -0.00107 0.01348 0.01240 2.57614 D100 0.57488 -0.00056 -0.00202 0.00196 -0.00006 0.57482 D101 -3.13776 0.00003 0.00024 0.01067 0.01091 -3.12685 D102 -0.00934 0.00006 0.00017 0.00527 0.00545 -0.00389 D103 0.00502 -0.00010 -0.00063 0.00336 0.00270 0.00771 D104 3.13344 -0.00006 -0.00070 -0.00205 -0.00277 3.13067 D105 -0.02512 -0.00003 -0.00029 -0.00747 -0.00776 -0.03289 D106 3.13009 -0.00007 -0.00022 -0.00191 -0.00216 3.12794 D107 3.11995 0.00000 0.00002 -0.00655 -0.00651 3.11345 D108 -0.00802 -0.00004 0.00009 -0.00099 -0.00090 -0.00892 Item Value Threshold Converged? Maximum Force 0.005824 0.002500 NO RMS Force 0.001295 0.001667 YES Maximum Displacement 0.492165 0.010000 NO RMS Displacement 0.085970 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 3.001578 0.000000 3 P 2.981232 4.897364 0.000000 4 O 1.612922 1.637937 3.448566 0.000000 5 O 1.631038 4.125625 1.635351 2.510193 0.000000 6 O 3.451302 1.597148 4.956482 2.506255 4.533143 7 O 1.607606 3.360403 3.264844 2.492448 2.570500 8 O 3.328874 1.621021 5.908943 2.576333 4.808948 9 O 4.119446 6.098643 1.614047 4.571598 2.508090 10 O 3.400247 4.217766 1.604090 3.068312 2.506317 11 O 8.208810 6.919610 8.693224 7.712826 8.980560 12 O 7.817157 5.669856 8.766301 6.900331 8.778793 13 O 5.282843 4.447226 6.493050 5.063400 6.336411 14 O 1.470063 3.741161 4.146516 2.619331 2.561699 15 O 4.142085 1.471584 5.573761 2.564910 4.957301 16 O 3.595641 5.595467 1.476056 4.309175 2.615205 17 O 7.534704 6.383521 9.358082 7.350094 8.889638 18 O 9.048565 9.342864 10.770631 9.658710 10.236198 19 N 7.027044 6.593405 8.296115 7.134860 8.111640 20 N 7.997522 7.664261 9.801902 8.264469 9.294810 21 C 4.750158 2.640541 6.347995 3.880562 5.941354 22 C 6.598777 5.843343 7.588250 6.457363 7.572606 23 C 5.513080 3.922322 6.643912 4.864894 6.532542 24 C 7.622448 6.293488 8.579099 7.188552 8.609578 25 C 6.990670 5.169297 8.176403 6.299196 8.066458 26 C 7.430016 6.752058 9.107019 7.480362 8.703498 27 C 8.283252 8.424711 9.899942 8.787236 9.454952 28 C 7.245749 7.354739 8.293541 7.624013 8.187100 29 C 7.863329 8.217246 9.086338 8.419641 8.849468 30 H 2.179941 4.327605 3.388568 3.377665 2.800934 31 H 3.489211 2.187634 6.169493 2.819277 4.907725 32 H 4.252511 4.827963 2.164767 3.876296 3.382719 33 H 4.428679 6.744529 2.171542 5.158817 2.815417 34 H 8.992596 7.838501 9.416225 8.587837 9.744946 35 H 7.884081 5.465971 9.024544 6.846001 8.915683 36 H 8.462868 7.989354 10.475479 8.686478 9.849608 37 H 5.440818 2.853223 6.934328 4.314393 6.561852 38 H 4.834400 2.927935 6.848169 4.165428 6.221181 39 H 6.810930 6.347510 7.382119 6.761014 7.580718 40 H 5.593228 4.090300 6.227115 4.864310 6.367883 41 H 8.462594 7.105859 9.581151 8.070314 9.534274 42 H 7.156025 5.255578 8.697861 6.498220 8.392187 43 H 7.152677 7.426431 7.808366 7.552944 7.902402 44 H 8.273445 8.942356 9.298520 8.980732 9.129692 6 7 8 9 10 6 O 0.000000 7 O 3.022726 0.000000 8 O 2.491894 3.674406 0.000000 9 O 6.400578 4.736213 7.100735 0.000000 10 O 4.314820 3.733627 5.554263 2.502855 0.000000 11 O 5.371732 6.950722 7.427869 10.232196 8.120582 12 O 4.433786 6.958706 6.141180 10.246773 7.891250 13 O 2.937659 3.996626 4.638446 8.102140 6.238138 14 O 4.453746 2.657094 3.469832 4.977554 4.724135 15 O 2.643074 4.705501 2.643162 6.558419 4.557896 16 O 5.258194 3.217049 6.498633 2.632990 2.649226 17 O 5.238435 6.417339 5.865221 10.947646 9.163630 18 O 8.333025 7.771246 8.582568 12.240916 11.238066 19 N 5.194178 5.590878 6.419245 9.899896 8.309564 20 N 6.560820 6.733041 6.994877 11.361613 9.970585 21 C 1.451171 4.134507 2.982704 7.826007 5.689716 22 C 4.311099 5.204587 5.995207 9.198483 7.375779 23 C 2.408667 4.517084 4.374373 8.200362 6.045354 24 C 4.785943 6.376027 6.523432 10.168259 8.109539 25 C 3.798996 5.991605 5.423129 9.728471 7.526459 26 C 5.523935 6.151884 6.278732 10.702382 9.090964 27 C 7.310124 6.932432 7.801350 11.417170 10.267391 28 C 5.986930 5.708843 7.198026 9.853201 8.539062 29 C 6.975554 6.376838 7.850420 10.598742 9.495586 30 H 3.932376 0.974481 4.518884 4.780749 4.205410 31 H 3.375213 4.182066 0.974495 7.196687 5.873283 32 H 4.689950 4.327423 6.246632 2.934365 0.973879 33 H 7.030891 5.009060 7.598472 0.974229 3.384778 34 H 6.276608 7.660780 8.288519 10.954066 8.920179 35 H 4.444005 7.189844 5.858229 10.465008 8.081954 36 H 7.013822 7.319623 7.153280 12.018868 10.618673 37 H 2.082198 5.038400 3.326716 8.327447 6.063673 38 H 2.085614 4.235898 2.637947 8.325139 6.373142 39 H 4.776627 5.331428 6.682690 8.966586 7.226852 40 H 2.570674 4.621815 4.900069 7.745208 5.488927 41 H 5.662470 7.210226 7.152124 11.180622 9.156837 42 H 4.061458 6.232021 5.190145 10.250305 8.115693 43 H 6.001839 5.559663 7.486768 9.342394 8.073327 44 H 7.725235 6.771918 8.614412 10.747238 9.851730 11 12 13 14 15 11 O 0.000000 12 O 2.638092 0.000000 13 O 3.268005 3.608248 0.000000 14 O 9.281680 8.780939 6.172936 0.000000 15 O 7.519363 5.903534 5.517343 4.836675 0.000000 16 O 8.170177 8.679318 6.097332 4.758360 6.471423 17 O 4.329673 4.292540 3.113646 7.969086 7.351494 18 O 7.553769 8.574159 6.031590 9.108703 10.666868 19 N 3.623115 4.803534 2.341839 7.676276 7.737871 20 N 5.672050 6.361071 4.188664 8.248095 8.868074 21 C 4.524699 3.253393 2.398257 5.579037 3.396333 22 C 2.432826 3.642039 1.416253 7.473184 6.845738 23 C 3.062922 2.480928 1.432376 6.491468 4.680925 24 C 1.422390 2.441462 2.407319 8.534085 7.030459 25 C 2.411294 1.410077 2.353277 7.873131 5.741740 26 C 4.401985 4.991747 3.020957 7.874355 7.867622 27 C 6.362811 7.437606 4.870392 8.503377 9.724032 28 C 4.487605 6.042114 3.240583 7.863669 8.599664 29 C 5.751779 7.213706 4.388509 8.276209 9.532214 30 H 7.330798 7.624666 4.411531 2.947610 5.673518 31 H 8.399904 7.044086 5.594279 3.298918 2.893914 32 H 7.870883 7.800312 6.351674 5.627115 5.086352 33 H 10.795777 10.937457 8.559167 5.095998 7.317605 34 H 0.967970 3.440899 3.955203 10.045064 8.476929 35 H 3.597202 0.968616 4.112177 8.764046 5.541562 36 H 6.360458 6.750663 4.879506 8.582435 9.148437 37 H 4.810519 2.960063 3.335972 6.255045 3.111669 38 H 5.021079 3.802454 2.564174 5.402712 3.844187 39 H 2.377849 4.200948 2.071699 7.798476 7.342339 40 H 2.941339 2.616350 2.088525 6.750022 4.687115 41 H 2.093222 2.964692 3.218472 9.268091 7.846035 42 H 3.303481 2.082178 2.727084 7.858319 5.865203 43 H 4.320509 6.158566 3.338692 7.918112 8.644619 44 H 6.517508 8.155724 5.224064 8.664556 10.293395 16 17 18 19 20 16 O 0.000000 17 O 8.999943 0.000000 18 O 10.008432 4.573628 0.000000 19 N 7.623366 2.309704 4.067787 0.000000 20 N 9.207514 2.285906 2.289459 2.337894 0.000000 21 C 6.503683 4.106839 7.782207 4.493647 5.776632 22 C 6.999380 2.816279 5.528149 1.467532 3.699068 23 C 6.494367 3.621676 7.271612 3.509251 5.245044 24 C 8.121241 2.920337 6.485096 2.591550 4.441774 25 C 7.984048 3.057832 7.237898 3.489699 5.041010 26 C 8.578733 1.221065 3.597623 1.404315 1.381522 27 C 9.141933 3.623535 1.218297 2.852560 1.416141 28 C 7.421182 3.550046 3.577344 1.384690 2.673952 29 C 8.183080 4.073406 2.397788 2.412687 2.386768 30 H 3.016074 6.742816 7.505100 5.676258 6.738519 31 H 6.901938 6.695899 9.213234 7.311719 7.735627 32 H 2.802807 9.377307 11.519632 8.399032 10.221789 33 H 2.818348 11.339774 12.276685 10.207831 11.571235 34 H 8.785105 4.631258 7.467410 3.774831 5.729160 35 H 9.081174 4.531119 8.989564 5.403860 6.727492 36 H 9.971491 2.471909 2.485174 3.244755 1.015402 37 H 7.232635 4.686947 8.682671 5.346981 6.584531 38 H 6.983325 3.522518 7.116884 4.267111 5.128275 39 H 6.631569 3.850913 5.919804 2.050378 4.386577 40 H 6.065532 4.622370 8.077298 4.172445 6.139872 41 H 9.099514 2.567213 6.125807 2.671743 4.068336 42 H 8.563192 2.361396 6.832294 3.514235 4.561102 43 H 6.819762 4.388209 4.509251 2.083721 3.757307 44 H 8.276811 5.156161 2.707883 3.393931 3.379518 21 22 23 24 25 21 C 0.000000 22 C 3.602337 0.000000 23 C 1.510946 2.323889 0.000000 24 C 3.748711 1.559503 2.398550 0.000000 25 C 2.548604 2.422433 1.543098 1.540078 0.000000 26 C 4.619401 2.486753 3.952936 3.107395 3.666573 27 C 6.731221 4.312880 6.119057 5.306574 6.097504 28 C 5.545584 2.456373 4.571439 3.747234 4.766021 29 C 6.556077 3.723403 5.744156 4.929048 5.898479 30 H 4.943692 5.459148 5.153814 6.773289 6.581832 31 H 3.933326 6.948852 5.344616 7.488888 6.369509 32 H 5.960029 7.369365 6.112860 8.029137 7.535583 33 H 8.445145 9.619874 8.794035 10.690829 10.330497 34 H 5.425791 2.859622 3.956570 1.958070 3.219972 35 H 3.197349 4.345510 2.878205 3.234671 1.938925 36 H 6.151164 4.501388 5.794288 5.058128 5.481897 37 H 1.096647 4.374081 2.139556 4.162585 2.726518 38 H 1.093702 3.717535 2.154199 3.983704 2.876609 39 H 4.308782 1.095999 2.939313 2.149127 3.198302 40 H 2.150628 2.802746 1.098384 2.805955 2.171890 41 H 4.506606 2.215266 3.319935 1.092510 2.188680 42 H 2.660840 2.854975 2.164469 2.140147 1.095454 43 H 5.727558 2.563565 4.632904 3.899160 4.985859 44 H 7.440438 4.580984 6.615060 5.836492 6.862419 26 27 28 29 30 26 C 0.000000 27 C 2.525385 0.000000 28 C 2.422282 2.430762 0.000000 29 C 2.853115 1.456781 1.349098 0.000000 30 H 6.309143 6.736988 5.557801 6.096568 0.000000 31 H 7.112953 8.511406 8.045208 8.619585 4.974309 32 H 9.283084 10.501833 8.608543 9.637277 4.745601 33 H 11.013315 11.520883 10.046022 10.692136 4.876738 34 H 4.574800 6.313818 4.481012 5.668677 7.956009 35 H 5.394906 7.898729 6.700604 7.809054 7.928799 36 H 2.029794 2.073971 3.689028 3.308147 7.371956 37 H 5.381877 7.636955 6.485868 7.520128 5.903602 38 H 4.102659 6.151151 5.344448 6.185195 4.980422 39 H 3.342558 4.712578 2.458774 3.806938 5.474702 40 H 4.848730 6.895127 5.070503 6.332641 5.259514 41 H 2.833691 5.018281 3.852819 4.849664 7.567057 42 H 3.259439 5.774779 4.881314 5.839981 6.825452 43 H 3.365018 3.433394 1.086088 2.130137 5.352545 44 H 3.935979 2.190195 2.126378 1.082918 6.347906 31 32 33 34 35 31 H 0.000000 32 H 6.650321 0.000000 33 H 7.658232 3.806335 0.000000 34 H 9.262245 8.637130 11.478388 0.000000 35 H 6.701151 8.064739 11.182313 4.379474 0.000000 36 H 7.827500 10.923715 12.232246 6.436931 6.997594 37 H 4.173231 6.294414 9.022970 5.741451 2.629515 38 H 3.567878 6.749003 8.865244 5.841030 3.666767 39 H 7.631124 7.106318 9.363532 2.648034 5.015308 40 H 5.841945 5.408213 8.395324 3.877129 3.134513 41 H 8.094195 9.104120 11.675846 2.206231 3.634117 42 H 6.092455 8.234314 10.820440 3.972106 2.192186 43 H 8.349885 8.048542 9.531982 4.293652 6.903257 44 H 9.350835 9.972380 10.755661 6.371323 8.790076 36 37 38 39 40 36 H 0.000000 37 H 6.877296 0.000000 38 H 5.377965 1.795321 0.000000 39 H 5.286433 5.077033 4.586798 0.000000 40 H 6.766891 2.544462 3.056362 3.040739 0.000000 41 H 4.576461 4.866375 4.541908 2.854214 3.856567 42 H 4.823940 2.818069 2.576283 3.830787 3.058323 43 H 4.771754 6.668566 5.717389 2.096820 4.901221 44 H 4.223584 8.436837 7.111496 4.466182 7.109685 41 42 43 44 41 H 0.000000 42 H 2.339550 0.000000 43 H 4.207049 5.321379 0.000000 44 H 5.799809 6.872850 2.485628 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.067822 -0.982777 -1.102050 2 15 0 -1.956148 1.781240 -1.467920 3 15 0 -4.495951 -1.163931 1.508577 4 8 0 -3.044833 0.629291 -1.054862 5 8 0 -4.318761 -1.316317 -0.109988 6 8 0 -0.792974 1.517546 -0.405672 7 8 0 -1.752336 -1.344767 -0.251842 8 8 0 -1.278630 1.227577 -2.832521 9 8 0 -6.078902 -1.433009 1.672932 10 8 0 -4.404775 0.427461 1.688195 11 8 0 3.468100 2.065433 2.819009 12 8 0 2.671149 3.864060 1.061358 13 8 0 1.736942 0.410085 0.595775 14 8 0 -3.259536 -1.592095 -2.426082 15 8 0 -2.586110 3.110285 -1.516386 16 8 0 -3.589794 -2.017496 2.301702 17 8 0 4.304317 0.572910 -1.158325 18 8 0 5.514957 -3.828649 -1.438880 19 7 0 3.743712 -0.796861 0.614860 20 7 0 4.902173 -1.632058 -1.236130 21 6 0 0.525056 2.086527 -0.617697 22 6 0 2.958038 0.240731 1.292923 23 6 0 1.380670 1.797445 0.593630 24 6 0 3.609500 1.646917 1.466957 25 6 0 2.731755 2.542629 0.573030 26 6 0 4.333293 -0.528052 -0.631028 27 6 0 4.967125 -2.968515 -0.772322 28 6 0 3.737760 -2.082787 1.128401 29 6 0 4.318115 -3.138286 0.520803 30 1 0 -1.694336 -2.291485 -0.028291 31 1 0 -1.910061 1.190780 -3.573859 32 1 0 -4.277500 0.680942 2.619854 33 1 0 -6.293155 -2.379941 1.592083 34 1 0 4.259466 1.797587 3.307848 35 1 0 2.471054 4.446354 0.313619 36 1 0 5.317208 -1.454309 -2.145631 37 1 0 0.426473 3.171884 -0.739834 38 1 0 0.968279 1.646014 -1.515298 39 1 0 2.773001 -0.148663 2.300567 40 1 0 0.833903 2.056256 1.510424 41 1 0 4.652243 1.659908 1.141232 42 1 0 3.147244 2.501906 -0.439753 43 1 0 3.224320 -2.184428 2.080051 44 1 0 4.301103 -4.126526 0.963299 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1830722 0.0711114 0.0643555 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3749.0337118008 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.13889716 A.U. after 12 cycles Convg = 0.7503D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004933996 RMS 0.001004651 Step number 9 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 3.21D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00233 0.00389 0.00451 0.00916 0.01342 Eigenvalues --- 0.01407 0.02014 0.02135 0.02458 0.02548 Eigenvalues --- 0.02592 0.02658 0.02667 0.02733 0.02804 Eigenvalues --- 0.02858 0.03161 0.03656 0.04224 0.04813 Eigenvalues --- 0.05165 0.05222 0.05292 0.05310 0.05360 Eigenvalues --- 0.05376 0.05434 0.05462 0.05483 0.05497 Eigenvalues --- 0.05520 0.05696 0.05792 0.06003 0.06086 Eigenvalues --- 0.06487 0.06893 0.07977 0.08730 0.09938 Eigenvalues --- 0.11630 0.13195 0.13568 0.13682 0.13819 Eigenvalues --- 0.13884 0.14546 0.14759 0.14948 0.15441 Eigenvalues --- 0.15761 0.15985 0.15998 0.16000 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16144 0.16235 Eigenvalues --- 0.16501 0.17434 0.18622 0.19609 0.20517 Eigenvalues --- 0.21477 0.21519 0.21583 0.21689 0.21855 Eigenvalues --- 0.21925 0.22092 0.22401 0.23482 0.23875 Eigenvalues --- 0.24521 0.24745 0.25003 0.25012 0.25214 Eigenvalues --- 0.25691 0.27095 0.27481 0.27976 0.33609 Eigenvalues --- 0.33811 0.33953 0.34297 0.34314 0.34719 Eigenvalues --- 0.36214 0.38066 0.38773 0.41381 0.42930 Eigenvalues --- 0.44711 0.48491 0.48721 0.49834 0.50741 Eigenvalues --- 0.51228 0.51400 0.53891 0.55648 0.56372 Eigenvalues --- 0.60900 0.61089 0.62991 0.66675 0.76940 Eigenvalues --- 0.77110 0.77175 0.80101 0.91908 0.92912 Eigenvalues --- 0.93548 0.94453 0.95019 0.95705 0.97063 Eigenvalues --- 0.98140 0.98890 0.99980 1.00105 1.00250 Eigenvalues --- 1.029261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.726 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.38584 -0.38584 Cosine: 0.977 > 0.970 Length: 1.023 GDIIS step was calculated using 2 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.15967516 RMS(Int)= 0.01368770 Iteration 2 RMS(Cart)= 0.03080022 RMS(Int)= 0.00036708 Iteration 3 RMS(Cart)= 0.00095923 RMS(Int)= 0.00008963 Iteration 4 RMS(Cart)= 0.00000091 RMS(Int)= 0.00008963 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04798 -0.00257 -0.00031 -0.00107 -0.00138 3.04660 R2 3.08221 -0.00287 0.00048 0.00241 0.00289 3.08510 R3 3.03793 -0.00374 0.00096 0.00313 0.00409 3.04202 R4 2.77802 -0.00096 0.00003 -0.00003 0.00000 2.77802 R5 3.09525 -0.00335 0.00113 0.00473 0.00586 3.10111 R6 3.01817 -0.00327 0.00016 -0.00037 -0.00021 3.01796 R7 3.06329 -0.00410 0.00155 0.00550 0.00705 3.07034 R8 2.78089 -0.00089 -0.00001 -0.00004 -0.00005 2.78084 R9 3.09037 -0.00369 0.00080 0.00263 0.00343 3.09379 R10 3.05011 -0.00493 0.00057 0.00061 0.00119 3.05129 R11 3.03129 -0.00395 0.00051 0.00104 0.00155 3.03284 R12 2.78934 -0.00047 0.00001 0.00048 0.00049 2.78983 R13 2.74232 -0.00124 0.00117 0.00557 0.00674 2.74906 R14 1.84150 -0.00159 -0.00055 -0.00186 -0.00241 1.83909 R15 1.84153 -0.00169 -0.00062 -0.00235 -0.00297 1.83855 R16 1.84103 -0.00166 -0.00068 -0.00258 -0.00325 1.83777 R17 1.84036 -0.00172 -0.00073 -0.00290 -0.00363 1.83673 R18 2.68793 -0.00252 0.00339 0.00614 0.00953 2.69746 R19 1.82920 0.00013 -0.00012 -0.00057 -0.00069 1.82850 R20 2.66466 0.00166 0.00014 0.00620 0.00635 2.67101 R21 1.83042 -0.00021 0.00006 -0.00079 -0.00074 1.82968 R22 2.67633 0.00008 0.00087 0.00246 0.00333 2.67966 R23 2.70680 0.00046 -0.00095 0.00045 -0.00056 2.70623 R24 2.30748 -0.00011 0.00109 0.00420 0.00528 2.31276 R25 2.30225 -0.00029 0.00025 0.00092 0.00117 2.30342 R26 2.77323 -0.00021 -0.00019 0.00611 0.00592 2.77915 R27 2.65377 -0.00108 -0.00213 -0.00617 -0.00827 2.64550 R28 2.61669 -0.00063 -0.00033 -0.00169 -0.00202 2.61466 R29 2.61070 -0.00111 -0.00142 -0.00593 -0.00732 2.60338 R30 2.67612 -0.00160 0.00001 -0.00026 -0.00025 2.67587 R31 1.91883 -0.00094 -0.00093 -0.00307 -0.00400 1.91483 R32 2.85527 -0.00018 0.00088 0.00175 0.00264 2.85791 R33 2.07236 0.00012 -0.00023 -0.00069 -0.00093 2.07144 R34 2.06680 -0.00016 -0.00005 -0.00067 -0.00072 2.06608 R35 2.94703 0.00042 -0.00324 -0.00893 -0.01211 2.93493 R36 2.07114 0.00019 -0.00056 -0.00187 -0.00242 2.06871 R37 2.91603 0.00011 -0.00065 -0.00063 -0.00130 2.91473 R38 2.07565 0.00011 -0.00035 -0.00131 -0.00166 2.07399 R39 2.91033 0.00035 0.00048 0.00370 0.00420 2.91453 R40 2.06454 0.00029 -0.00127 -0.00384 -0.00512 2.05943 R41 2.07011 -0.00064 0.00113 -0.00170 -0.00057 2.06954 R42 2.75292 -0.00101 -0.00141 -0.00638 -0.00783 2.74508 R43 2.54943 -0.00008 0.00037 0.00175 0.00209 2.55152 R44 2.05241 -0.00102 -0.00097 -0.00325 -0.00422 2.04819 R45 2.04642 -0.00087 -0.00100 -0.00330 -0.00430 2.04212 A1 1.76963 0.00020 -0.00107 -0.00442 -0.00549 1.76414 A2 1.77003 0.00055 0.00121 0.00524 0.00645 1.77648 A3 2.02915 -0.00008 -0.00068 -0.00242 -0.00310 2.02605 A4 1.83368 -0.00021 -0.00008 -0.00202 -0.00209 1.83159 A5 1.94232 0.00005 0.00048 0.00283 0.00330 1.94563 A6 2.08256 -0.00042 0.00001 0.00008 0.00009 2.08265 A7 1.77239 0.00014 -0.00029 -0.00299 -0.00329 1.76910 A8 1.82336 0.00025 0.00092 0.00374 0.00466 1.82801 A9 1.93793 -0.00007 0.00031 0.00178 0.00210 1.94003 A10 1.77124 0.00010 0.00063 0.00104 0.00168 1.77291 A11 2.07462 -0.00008 -0.00025 0.00044 0.00019 2.07482 A12 2.04841 -0.00025 -0.00109 -0.00360 -0.00469 2.04373 A13 1.76350 0.00012 0.00055 0.00171 0.00225 1.76575 A14 1.76921 0.00081 0.00055 0.00445 0.00500 1.77420 A15 1.99480 0.00012 -0.00050 -0.00181 -0.00231 1.99249 A16 1.78210 -0.00017 0.00112 0.00254 0.00365 1.78575 A17 2.03863 -0.00036 -0.00017 -0.00087 -0.00104 2.03760 A18 2.06990 -0.00034 -0.00114 -0.00438 -0.00552 2.06437 A19 2.35324 -0.00179 -0.00837 -0.03897 -0.04734 2.30590 A20 2.29969 -0.00228 -0.00913 -0.04417 -0.05331 2.24638 A21 2.09388 -0.00010 -0.00342 -0.01552 -0.01895 2.07494 A22 1.97011 -0.00007 0.00014 0.00004 0.00017 1.97029 A23 1.96328 -0.00010 -0.00096 -0.00482 -0.00578 1.95750 A24 1.94902 -0.00014 -0.00086 -0.00443 -0.00529 1.94373 A25 1.95279 -0.00010 -0.00084 -0.00480 -0.00564 1.94714 A26 1.89373 -0.00095 -0.00067 -0.00716 -0.00783 1.88590 A27 1.88064 0.00049 -0.00096 -0.00000 -0.00096 1.87967 A28 1.90817 0.00037 0.00083 0.00575 0.00585 1.91403 A29 2.09364 -0.00176 -0.00052 0.01260 0.01195 2.10559 A30 2.07481 0.00164 -0.00001 -0.01111 -0.01121 2.06360 A31 2.10435 0.00012 0.00007 -0.00396 -0.00388 2.10047 A32 2.25183 -0.00026 -0.00086 -0.00183 -0.00267 2.24916 A33 2.00505 0.00013 0.00054 0.00193 0.00242 2.00747 A34 2.02619 0.00013 0.00036 0.00004 0.00036 2.02654 A35 1.89882 0.00025 0.00015 0.00194 0.00209 1.90091 A36 1.89935 -0.00006 -0.00049 -0.00045 -0.00095 1.89840 A37 1.90716 0.00011 -0.00040 -0.00150 -0.00190 1.90526 A38 1.90662 0.00017 -0.00061 -0.00081 -0.00142 1.90520 A39 1.92987 -0.00058 0.00072 -0.00231 -0.00160 1.92828 A40 1.92160 0.00012 0.00061 0.00315 0.00376 1.92536 A41 1.89516 0.00121 -0.00681 -0.00266 -0.00940 1.88576 A42 1.88313 -0.00035 0.00148 0.00383 0.00499 1.88812 A43 1.92782 -0.00044 0.00390 0.00031 0.00430 1.93212 A44 2.05493 -0.00089 -0.00232 0.01204 0.00988 2.06481 A45 1.83795 0.00009 0.00487 -0.00622 -0.00135 1.83660 A46 1.86323 0.00036 -0.00039 -0.00796 -0.00834 1.85489 A47 1.90431 0.00013 0.00022 0.00358 0.00402 1.90832 A48 1.82346 -0.00010 -0.00012 0.01090 0.01045 1.83390 A49 1.92921 0.00029 0.00017 0.00062 0.00083 1.93004 A50 1.97438 0.00018 -0.00259 -0.01016 -0.01263 1.96175 A51 1.92004 -0.00022 0.00092 -0.00232 -0.00152 1.91852 A52 1.91050 -0.00026 0.00136 -0.00191 -0.00055 1.90995 A53 1.90695 0.00011 0.00106 -0.00469 -0.00359 1.90336 A54 1.90070 -0.00035 0.00407 0.00143 0.00557 1.90627 A55 1.95496 -0.00028 0.00151 -0.00194 -0.00047 1.95449 A56 1.79422 0.00022 -0.00213 0.00524 0.00286 1.79708 A57 1.95644 0.00013 -0.00164 0.00305 0.00148 1.95792 A58 1.94336 0.00020 -0.00293 -0.00260 -0.00546 1.93789 A59 1.99358 -0.00037 -0.00461 -0.01869 -0.02317 1.97040 A60 1.94821 0.00044 0.00215 0.00891 0.01124 1.95945 A61 1.95122 0.00026 -0.00358 -0.00649 -0.01022 1.94101 A62 1.78278 -0.00002 -0.00013 0.00534 0.00489 1.78767 A63 1.90337 0.00011 0.00298 0.00784 0.01067 1.91404 A64 1.87428 -0.00046 0.00413 0.00555 0.00964 1.88392 A65 2.14807 0.00031 -0.00177 0.00237 0.00031 2.14838 A66 2.14260 -0.00048 0.00050 -0.00643 -0.00624 2.13636 A67 1.99160 0.00030 0.00098 0.00460 0.00542 1.99703 A68 2.10333 -0.00023 -0.00060 -0.00195 -0.00255 2.10078 A69 2.21895 -0.00024 -0.00001 0.00136 0.00134 2.22029 A70 1.96088 0.00047 0.00060 0.00055 0.00111 1.96200 A71 2.16240 -0.00053 -0.00032 0.00151 0.00117 2.16357 A72 1.99754 0.00012 0.00213 0.00366 0.00578 2.00331 A73 2.12324 0.00041 -0.00181 -0.00520 -0.00703 2.11622 A74 2.09469 -0.00011 -0.00039 -0.00126 -0.00169 2.09299 A75 2.06696 0.00003 0.00102 0.00337 0.00440 2.07137 A76 2.12138 0.00008 -0.00067 -0.00196 -0.00262 2.11876 D1 2.85941 0.00033 0.00410 0.02392 0.02801 2.88742 D2 0.97223 0.00034 0.00414 0.02583 0.02998 1.00222 D3 -1.31503 0.00049 0.00359 0.02307 0.02667 -1.28836 D4 -1.21880 -0.00211 -0.02958 -0.16495 -0.19454 -1.41334 D5 0.61844 -0.00151 -0.02866 -0.16137 -0.19003 0.42841 D6 2.89567 -0.00217 -0.02837 -0.16083 -0.18920 2.70647 D7 2.94947 -0.00005 0.00066 -0.00004 0.00062 2.95009 D8 1.11253 -0.00039 0.00142 0.00353 0.00496 1.11748 D9 -1.07989 0.00003 0.00083 0.00140 0.00224 -1.07765 D10 -1.16178 -0.00129 -0.02039 -0.11122 -0.13160 -1.29338 D11 0.67475 -0.00106 -0.01954 -0.11002 -0.12957 0.54518 D12 2.89892 -0.00124 -0.02007 -0.11082 -0.13088 2.76803 D13 2.86404 0.00124 0.01495 0.08503 0.09998 2.96402 D14 0.98669 0.00091 0.01389 0.08161 0.09550 1.08219 D15 -1.28856 0.00121 0.01498 0.08524 0.10022 -1.18833 D16 1.15549 0.00050 0.01007 0.05587 0.06594 1.22143 D17 2.99288 0.00076 0.01022 0.05405 0.06428 3.05716 D18 -0.99885 0.00056 0.00965 0.05294 0.06259 -0.93626 D19 2.96448 -0.00002 -0.00250 -0.01365 -0.01615 2.94833 D20 1.13357 -0.00008 -0.00396 -0.01791 -0.02187 1.11169 D21 -1.11415 -0.00032 -0.00261 -0.01456 -0.01717 -1.13133 D22 1.32765 0.00040 0.01184 0.06340 0.07524 1.40289 D23 -3.13489 0.00124 0.01286 0.06921 0.08207 -3.05282 D24 -0.84748 0.00038 0.01216 0.06492 0.07708 -0.77041 D25 -2.90067 0.00060 0.01230 0.06566 0.07797 -2.82270 D26 1.56635 0.00030 0.01128 0.06198 0.07325 1.63960 D27 -0.70185 0.00119 0.01136 0.06412 0.07548 -0.62637 D28 3.04486 0.00027 -0.00485 -0.01940 -0.02425 3.02061 D29 0.96908 -0.00005 -0.00392 -0.01929 -0.02321 0.94587 D30 -1.12974 -0.00022 -0.00413 -0.02195 -0.02608 -1.15582 D31 1.61962 0.00019 0.01345 0.07770 0.09127 1.71089 D32 -2.71620 0.00033 0.01355 0.08222 0.09565 -2.62056 D33 -0.55894 0.00014 0.01373 0.07860 0.09233 -0.46661 D34 -1.56462 -0.00033 -0.03077 -0.15991 -0.19096 -1.75559 D35 2.70710 -0.00037 -0.02909 -0.16065 -0.18964 2.51746 D36 0.60720 -0.00027 -0.03341 -0.16945 -0.20268 0.40452 D37 -2.49114 0.00069 0.02076 0.01563 0.03646 -2.45467 D38 -0.24574 0.00015 0.01413 0.03158 0.04586 -0.19987 D39 1.78487 0.00014 0.01661 0.02442 0.04109 1.82596 D40 2.67769 0.00009 -0.01116 -0.04857 -0.05970 2.61800 D41 0.56158 -0.00014 -0.00816 -0.04459 -0.05280 0.50878 D42 -1.49194 0.00008 -0.00978 -0.04874 -0.05845 -1.55039 D43 1.25280 -0.00004 0.00075 0.00498 0.00564 1.25844 D44 -0.89212 0.00008 0.00637 -0.00687 -0.00044 -0.89256 D45 -2.96542 0.00009 0.00459 0.00074 0.00534 -2.96009 D46 -1.73538 -0.00003 0.00419 0.02347 0.02758 -1.70781 D47 2.40288 0.00008 0.00981 0.01161 0.02150 2.42438 D48 0.32958 0.00009 0.00802 0.01923 0.02727 0.35685 D49 0.08817 0.00176 -0.01372 0.01286 -0.00075 0.08743 D50 -3.00877 -0.00149 0.01050 -0.00015 0.01046 -2.99830 D51 3.07372 0.00188 -0.01723 -0.00655 -0.02376 3.04997 D52 -0.02322 -0.00136 0.00700 -0.01955 -0.01254 -0.03576 D53 3.02896 0.00039 -0.00482 -0.00150 -0.00615 3.02281 D54 -0.11706 0.00023 -0.00528 -0.01026 -0.01544 -0.13250 D55 0.04175 0.00056 -0.00131 0.01561 0.01428 0.05603 D56 -3.10428 0.00040 -0.00177 0.00685 0.00500 -3.09928 D57 -3.09827 -0.00187 0.01434 -0.00434 0.01007 -3.08820 D58 -0.00117 0.00139 -0.00977 0.00887 -0.00087 -0.00204 D59 0.02602 -0.00186 0.01721 0.00601 0.02327 0.04930 D60 3.12312 0.00139 -0.00690 0.01922 0.01234 3.13546 D61 -3.13920 -0.00038 0.00287 0.00076 0.00362 -3.13558 D62 0.00890 -0.00051 0.00580 0.00640 0.01220 0.02110 D63 0.01987 -0.00038 -0.00003 -0.00972 -0.00972 0.01015 D64 -3.11522 -0.00051 0.00290 -0.00408 -0.00114 -3.11635 D65 1.27642 0.00002 0.00334 0.00179 0.00525 1.28167 D66 -2.98525 0.00009 0.00179 0.01158 0.01324 -2.97202 D67 -0.84271 -0.00028 0.00241 0.00020 0.00262 -0.84010 D68 -2.93554 0.00019 0.00247 0.00191 0.00451 -2.93104 D69 -0.91403 0.00026 0.00093 0.01170 0.01249 -0.90154 D70 1.22851 -0.00011 0.00155 0.00032 0.00187 1.23038 D71 -0.81814 0.00008 0.00329 0.00383 0.00725 -0.81089 D72 1.20338 0.00014 0.00175 0.01361 0.01523 1.21861 D73 -2.93726 -0.00023 0.00237 0.00223 0.00461 -2.93266 D74 1.84777 -0.00032 -0.01038 -0.00267 -0.01311 1.83466 D75 -0.16896 -0.00008 -0.01441 -0.00493 -0.01935 -0.18831 D76 -2.25772 -0.00050 -0.00881 -0.00647 -0.01531 -2.27303 D77 -2.28441 0.00037 -0.02007 0.00578 -0.01429 -2.29870 D78 1.98205 0.00061 -0.02410 0.00352 -0.02054 1.96150 D79 -0.10671 0.00018 -0.01850 0.00197 -0.01650 -0.12321 D80 -0.22454 0.00019 -0.01551 -0.00078 -0.01627 -0.24081 D81 -2.24127 0.00043 -0.01954 -0.00304 -0.02252 -2.26379 D82 1.95316 0.00001 -0.01393 -0.00459 -0.01847 1.93469 D83 -2.74743 -0.00010 -0.00193 0.03553 0.03366 -2.71377 D84 -0.64123 0.00023 -0.00179 0.04014 0.03842 -0.60281 D85 1.33863 -0.00026 0.00391 0.05191 0.05588 1.39452 D86 1.46672 -0.00029 -0.00074 0.02973 0.02900 1.49572 D87 -2.71027 0.00004 -0.00061 0.03433 0.03377 -2.67650 D88 -0.73040 -0.00045 0.00510 0.04610 0.05123 -0.67918 D89 -0.68111 0.00006 -0.00113 0.04124 0.04006 -0.64105 D90 1.42508 0.00039 -0.00100 0.04584 0.04483 1.46991 D91 -2.87824 -0.00010 0.00471 0.05761 0.06229 -2.81595 D92 0.59452 -0.00031 0.00313 -0.03302 -0.02992 0.56460 D93 -1.54290 -0.00008 0.00759 -0.01855 -0.01099 -1.55389 D94 2.73897 -0.00001 0.00279 -0.03177 -0.02893 2.71004 D95 2.61575 -0.00021 0.00500 -0.03518 -0.03025 2.58549 D96 0.47833 0.00001 0.00946 -0.02071 -0.01133 0.46700 D97 -1.52299 0.00008 0.00465 -0.03393 -0.02926 -1.55225 D98 -1.56963 0.00016 0.00032 -0.02980 -0.02953 -1.59915 D99 2.57614 0.00039 0.00478 -0.01533 -0.01060 2.56554 D100 0.57482 0.00045 -0.00002 -0.02855 -0.02853 0.54629 D101 -3.12685 -0.00058 0.00421 -0.00543 -0.00121 -3.12806 D102 -0.00389 -0.00009 0.00210 0.00342 0.00555 0.00166 D103 0.00771 -0.00044 0.00104 -0.01154 -0.01053 -0.00282 D104 3.13067 0.00005 -0.00107 -0.00269 -0.00376 3.12690 D105 -0.03289 0.00041 -0.00299 0.00133 -0.00165 -0.03454 D106 3.12794 -0.00010 -0.00083 -0.00786 -0.00868 3.11925 D107 3.11345 0.00059 -0.00251 0.01067 0.00818 3.12162 D108 -0.00892 0.00008 -0.00035 0.00148 0.00115 -0.00777 Item Value Threshold Converged? Maximum Force 0.004934 0.002500 NO RMS Force 0.001005 0.001667 YES Maximum Displacement 1.012996 0.010000 NO RMS Displacement 0.173962 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.973361 0.000000 3 P 2.947616 4.969185 0.000000 4 O 1.612190 1.641039 3.507053 0.000000 5 O 1.632566 4.121069 1.637164 2.505169 0.000000 6 O 3.475456 1.597038 4.951710 2.505227 4.533914 7 O 1.609768 3.339212 3.141674 2.500118 2.571364 8 O 3.243108 1.624752 5.866010 2.586385 4.755057 9 O 4.113327 6.100138 1.614674 4.562203 2.512302 10 O 3.348577 4.299688 1.604909 3.141277 2.513482 11 O 8.358896 6.947910 8.682045 7.759047 9.075154 12 O 7.846606 5.622166 8.701171 6.841394 8.746037 13 O 5.445453 4.464247 6.433873 5.132702 6.439445 14 O 1.470064 3.689592 4.108354 2.616184 2.565871 15 O 4.117506 1.471558 5.782432 2.569348 4.988172 16 O 3.552483 5.744934 1.476313 4.425597 2.615027 17 O 7.635152 6.288983 9.273226 7.353080 8.957495 18 O 9.182081 9.237845 10.632143 9.689736 10.363823 19 N 7.215377 6.567775 8.240821 7.207237 8.263719 20 N 8.124346 7.564219 9.687630 8.287003 9.400756 21 C 4.804007 2.628940 6.335041 3.889153 5.960669 22 C 6.789174 5.857570 7.558759 6.537829 7.714536 23 C 5.606927 3.918308 6.605715 4.879476 6.573435 24 C 7.766051 6.288591 8.548028 7.226630 8.701401 25 C 7.082784 5.145489 8.137443 6.300583 8.104572 26 C 7.570252 6.679774 9.022126 7.514702 8.812030 27 C 8.432764 8.337053 9.778331 8.828293 9.589945 28 C 7.444386 7.326052 8.218125 7.701839 8.358584 29 C 8.044807 8.161825 8.981298 8.484541 9.013883 30 H 2.181092 4.302374 3.210791 3.382884 2.803160 31 H 3.421215 2.186025 6.183306 2.855801 4.888090 32 H 4.160589 4.921103 2.160335 3.949652 3.376063 33 H 4.468167 6.770968 2.167306 5.176949 2.853114 34 H 9.196229 7.877110 9.461165 8.668922 9.903552 35 H 8.018067 5.542406 9.102517 6.912294 9.001058 36 H 8.566381 7.869861 10.353543 8.693008 9.936099 37 H 5.450762 2.825810 6.940975 4.283840 6.544602 38 H 4.912885 2.922359 6.826394 4.210208 6.268086 39 H 7.046558 6.407740 7.392185 6.883301 7.772120 40 H 5.661392 4.082978 6.191225 4.847820 6.380910 41 H 8.604526 7.078900 9.543774 8.100919 9.628480 42 H 7.260074 5.215089 8.669125 6.508156 8.446889 43 H 7.380127 7.434558 7.759306 7.657416 8.103186 44 H 8.461980 8.891186 9.185879 9.051920 9.308142 6 7 8 9 10 6 O 0.000000 7 O 3.071558 0.000000 8 O 2.496422 3.531139 0.000000 9 O 6.309660 4.660892 7.067913 0.000000 10 O 4.144023 3.461825 5.543847 2.507668 0.000000 11 O 5.410725 7.176823 7.477227 10.084864 7.713468 12 O 4.410679 7.074443 6.185354 10.019950 7.539358 13 O 2.949893 4.194100 4.661440 7.993616 5.826024 14 O 4.488670 2.659062 3.377097 5.017013 4.729661 15 O 2.643105 4.715560 2.642614 6.659482 4.878949 16 O 5.415526 3.133807 6.438272 2.632910 2.645812 17 O 5.175526 6.528547 5.786255 10.851185 8.782920 18 O 8.249274 7.844439 8.415402 12.208314 10.783733 19 N 5.175808 5.793092 6.369633 9.842540 7.877287 20 N 6.484786 6.832683 6.863098 11.298985 9.539447 21 C 1.454737 4.219238 3.024566 7.727048 5.479396 22 C 4.329488 5.438244 6.003740 9.115462 6.955458 23 C 2.414487 4.668642 4.407328 8.058708 5.699082 24 C 4.796528 6.580312 6.546235 10.040090 7.708202 25 C 3.795995 6.147467 5.462089 9.576251 7.179459 26 C 5.472001 6.290395 6.195017 10.629595 8.677342 27 C 7.238660 7.038011 7.659376 11.376014 9.810884 28 C 5.958145 5.904068 7.118376 9.807596 8.066218 29 C 6.924802 6.525962 7.731708 10.563241 9.017090 30 H 3.984391 0.973206 4.357647 4.697255 3.886436 31 H 3.378722 4.056390 0.972921 7.239613 5.975626 32 H 4.487956 3.972293 6.199753 2.970160 0.971958 33 H 7.011318 5.017343 7.587318 0.972506 3.383777 34 H 6.330591 7.944693 8.338668 10.870241 8.544469 35 H 4.545372 7.392904 6.020774 10.388751 7.930126 36 H 6.927083 7.390183 7.009716 11.954437 10.208287 37 H 2.084236 5.099266 3.384139 8.215565 5.923535 38 H 2.087060 4.304318 2.688034 8.263737 6.176458 39 H 4.834515 5.616943 6.716147 8.913294 6.807109 40 H 2.573483 4.775155 4.922326 7.562146 5.113495 41 H 5.656994 7.406388 7.157182 11.059781 8.754477 42 H 4.051480 6.387862 5.228489 10.132923 7.806696 43 H 6.001696 5.795185 7.436151 9.308361 7.596292 44 H 7.673733 6.915858 8.487603 10.723726 9.358160 11 12 13 14 15 11 O 0.000000 12 O 2.653372 0.000000 13 O 3.262336 3.599875 0.000000 14 O 9.479877 8.847214 6.401459 0.000000 15 O 7.514131 5.784615 5.500779 4.741560 0.000000 16 O 8.465034 8.901783 6.222032 4.624812 6.771517 17 O 4.365962 4.330109 3.128532 8.147601 7.172677 18 O 7.575464 8.594367 6.015790 9.359647 10.508337 19 N 3.633263 4.810950 2.337874 7.950498 7.665885 20 N 5.697161 6.385420 4.182507 8.477603 8.702308 21 C 4.545817 3.240203 2.402591 5.658496 3.334745 22 C 2.428410 3.640280 1.418014 7.731318 6.820858 23 C 3.084137 2.464384 1.432078 6.625985 4.636877 24 C 1.427432 2.455332 2.407744 8.735300 6.971117 25 C 2.421947 1.413436 2.361956 8.012360 5.648684 26 C 4.427074 5.018189 3.025374 8.104935 7.728798 27 C 6.381900 7.455046 4.854471 8.765648 9.586042 28 C 4.494273 6.042188 3.213944 8.157630 8.542156 29 C 5.766099 7.222050 4.363676 8.566180 9.445026 30 H 7.614719 7.782147 4.649116 2.948484 5.679814 31 H 8.439637 7.055229 5.627669 3.196839 2.866118 32 H 7.316343 7.388216 5.764164 5.578798 5.486898 33 H 10.790836 10.820275 8.585305 5.166698 7.410034 34 H 0.967602 3.418740 3.981180 10.299058 8.470021 35 H 3.584636 0.968227 4.161945 8.920657 5.537291 36 H 6.386911 6.780618 4.879111 8.787624 8.949984 37 H 4.835271 2.942014 3.337654 6.273007 3.014846 38 H 5.023705 3.807314 2.565363 5.524138 3.773798 39 H 2.362380 4.197771 2.075259 8.095722 7.382108 40 H 2.992750 2.577878 2.088180 6.846479 4.661639 41 H 2.095214 2.986180 3.222310 9.474700 7.749124 42 H 3.312703 2.077807 2.773006 8.016875 5.724768 43 H 4.320769 6.153580 3.311251 8.232381 8.639585 44 H 6.523767 8.156256 5.190581 8.966364 10.220690 16 17 18 19 20 16 O 0.000000 17 O 9.037720 0.000000 18 O 9.851825 4.567212 0.000000 19 N 7.709554 2.308384 4.065829 0.000000 20 N 9.145289 2.280974 2.288207 2.335055 0.000000 21 C 6.661711 4.030464 7.692775 4.450558 5.690786 22 C 7.177992 2.829674 5.528201 1.470665 3.702663 23 C 6.689640 3.605795 7.240277 3.498354 5.217749 24 C 8.340684 2.950636 6.500979 2.596346 4.460850 25 C 8.187851 3.071902 7.237775 3.487038 5.043867 26 C 8.598819 1.223861 3.592161 1.399938 1.377648 27 C 9.041198 3.618967 1.218916 2.850221 1.416007 28 C 7.456617 3.545832 3.575192 1.383619 2.669632 29 C 8.127145 4.069806 2.395331 2.413467 2.384082 30 H 2.808769 6.906652 7.637667 5.948492 6.899045 31 H 6.857504 6.609054 9.065134 7.276314 7.614278 32 H 2.772568 8.831851 10.819289 7.749809 9.575879 33 H 2.789160 11.378283 12.409213 10.309095 11.662287 34 H 9.144401 4.665957 7.533607 3.825574 5.782918 35 H 9.412540 4.505841 8.962447 5.386577 6.699620 36 H 9.884195 2.465217 2.482252 3.239892 1.013287 37 H 7.430389 4.598529 8.586717 5.299912 6.491218 38 H 7.066784 3.415166 6.991003 4.192108 5.006123 39 H 6.879975 3.859655 5.913423 2.051114 4.384063 40 H 6.329937 4.624031 8.072094 4.193266 6.136752 41 H 9.294661 2.609408 6.160729 2.680842 4.104959 42 H 8.737388 2.391966 6.856689 3.534033 4.586575 43 H 6.914327 4.386589 4.502066 2.084784 3.751172 44 H 8.189700 5.150210 2.708538 3.391121 3.376422 21 22 23 24 25 21 C 0.000000 22 C 3.595608 0.000000 23 C 1.512341 2.329893 0.000000 24 C 3.740795 1.553097 2.404470 0.000000 25 C 2.538506 2.421905 1.542408 1.542302 0.000000 26 C 4.551721 2.494258 3.936111 3.127880 3.674001 27 C 6.649739 4.312287 6.090308 5.320623 6.096772 28 C 5.494314 2.450023 4.550391 3.749302 4.757971 29 C 6.489639 3.720773 5.718622 4.938751 5.894550 30 H 5.041181 5.753594 5.336473 7.034189 6.779909 31 H 3.953228 6.964994 5.366799 7.501796 6.386199 32 H 5.691720 6.752720 5.660294 7.472862 7.083069 33 H 8.430616 9.687187 8.766850 10.703846 10.298011 34 H 5.442874 2.893233 3.984559 1.957020 3.207286 35 H 3.292988 4.346798 2.945769 3.206062 1.940952 36 H 6.058968 4.505279 5.766576 5.078151 5.486886 37 H 1.096156 4.363727 2.139374 4.150019 2.706391 38 H 1.093322 3.688694 2.153993 3.960313 2.870298 39 H 4.332254 1.094717 2.965547 2.136260 3.201159 40 H 2.150091 2.837309 1.097508 2.835611 2.170229 41 H 4.480553 2.208565 3.317393 1.089801 2.184689 42 H 2.638415 2.877878 2.171487 2.149102 1.095154 43 H 5.699709 2.557160 4.622462 3.897044 4.979062 44 H 7.373280 4.571994 6.584919 5.839566 6.852933 26 27 28 29 30 26 C 0.000000 27 C 2.520174 0.000000 28 C 2.414861 2.426890 0.000000 29 C 2.847367 1.452635 1.350206 0.000000 30 H 6.508057 6.908255 5.834175 6.322539 0.000000 31 H 7.035250 8.389752 7.990891 8.528375 4.824405 32 H 8.671588 9.803721 7.887428 8.901876 4.314933 33 H 11.089100 11.645026 10.172026 10.830929 4.887276 34 H 4.619544 6.378145 4.551653 5.745002 8.312407 35 H 5.373244 7.874094 6.685153 7.791762 8.160204 36 H 2.026191 2.072402 3.682691 3.303117 7.496746 37 H 5.307200 7.550653 6.434575 7.452877 5.977906 38 H 4.001310 6.033016 5.258653 6.081926 5.057048 39 H 3.343439 4.705658 2.451605 3.800574 5.827860 40 H 4.855813 6.893824 5.084316 6.339526 5.448335 41 H 2.866541 5.050084 3.865685 4.874937 7.825118 42 H 3.289220 5.799200 4.897897 5.861659 7.024433 43 H 3.358825 3.424984 1.083857 2.125134 5.675071 44 H 3.927919 2.187393 2.123930 1.080641 6.570465 31 32 33 34 35 31 H 0.000000 32 H 6.723951 0.000000 33 H 7.704697 3.813314 0.000000 34 H 9.303703 8.102374 11.549119 0.000000 35 H 6.822107 7.874712 11.199133 4.297471 0.000000 36 H 7.687315 10.309373 12.314477 6.480881 6.965509 37 H 4.189224 6.144122 8.979682 5.747170 2.732990 38 H 3.599576 6.465663 8.888184 5.834272 3.755953 39 H 7.678074 6.468126 9.468908 2.690638 5.025807 40 H 5.853792 4.946290 8.327874 3.945941 3.198352 41 H 8.086365 8.541792 11.700491 2.183207 3.563668 42 H 6.103338 7.817910 10.820734 3.950875 2.142091 43 H 8.328199 7.310599 9.674482 4.369689 6.899252 44 H 9.256928 9.206264 10.913828 6.448006 8.771131 36 37 38 39 40 36 H 0.000000 37 H 6.773611 0.000000 38 H 5.251908 1.796963 0.000000 39 H 5.283315 5.099276 4.581143 0.000000 40 H 6.758823 2.543289 3.054371 3.107632 0.000000 41 H 4.613643 4.830439 4.499038 2.834889 3.877351 42 H 4.849643 2.762332 2.567744 3.851031 3.055797 43 H 4.763702 6.642749 5.655941 2.091536 4.928632 44 H 4.218887 8.369968 7.008126 4.453057 7.112431 41 42 43 44 41 H 0.000000 42 H 2.337856 0.000000 43 H 4.211611 5.338226 0.000000 44 H 5.819174 6.890307 2.475466 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.245106 -0.822146 -1.136417 2 15 0 -1.894817 1.805056 -1.476130 3 15 0 -4.415510 -1.238283 1.536675 4 8 0 -3.084296 0.776723 -1.006364 5 8 0 -4.470193 -1.100044 -0.093726 6 8 0 -0.764432 1.495167 -0.391359 7 8 0 -1.926571 -1.348019 -0.377289 8 8 0 -1.262804 1.124573 -2.809293 9 8 0 -5.986699 -1.198941 1.906797 10 8 0 -3.924935 0.227078 1.970016 11 8 0 3.526743 2.007638 2.864273 12 8 0 2.646841 3.829476 1.147572 13 8 0 1.751491 0.376037 0.666730 14 8 0 -3.554917 -1.333511 -2.479404 15 8 0 -2.401238 3.181016 -1.601642 16 8 0 -3.648320 -2.403780 2.018894 17 8 0 4.263375 0.561870 -1.188967 18 8 0 5.415767 -3.841671 -1.563460 19 7 0 3.760184 -0.817791 0.592036 20 7 0 4.835836 -1.642823 -1.309221 21 6 0 0.566477 2.049541 -0.585296 22 6 0 2.999918 0.210391 1.318461 23 6 0 1.400272 1.764188 0.643743 24 6 0 3.642962 1.612730 1.497487 25 6 0 2.745730 2.518215 0.629288 26 6 0 4.305553 -0.544804 -0.668075 27 6 0 4.900854 -2.985738 -0.864891 28 6 0 3.743322 -2.112017 1.081010 29 6 0 4.287064 -3.168068 0.439014 30 1 0 -1.942745 -2.306712 -0.210629 31 1 0 -1.874781 1.160249 -3.564797 32 1 0 -3.570880 0.232109 2.875180 33 1 0 -6.405426 -2.065512 1.767189 34 1 0 4.364706 1.809918 3.305837 35 1 0 2.606750 4.440242 0.397358 36 1 0 5.228154 -1.456481 -2.224706 37 1 0 0.480842 3.134253 -0.718055 38 1 0 1.019869 1.593527 -1.469514 39 1 0 2.859810 -0.193824 2.326124 40 1 0 0.839459 2.035316 1.547348 41 1 0 4.676137 1.638766 1.151745 42 1 0 3.154365 2.523517 -0.386759 43 1 0 3.263688 -2.226809 2.046162 44 1 0 4.267989 -4.159198 0.869225 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1807245 0.0711660 0.0648494 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3749.8216400795 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.14072614 A.U. after 14 cycles Convg = 0.8122D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006498162 RMS 0.001345647 Step number 10 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.38D+00 RLast= 6.62D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00231 0.00260 0.00454 0.00849 0.01343 Eigenvalues --- 0.01402 0.01957 0.02089 0.02458 0.02538 Eigenvalues --- 0.02597 0.02659 0.02668 0.02739 0.02804 Eigenvalues --- 0.02859 0.03160 0.03658 0.04299 0.04795 Eigenvalues --- 0.05187 0.05227 0.05294 0.05343 0.05372 Eigenvalues --- 0.05430 0.05439 0.05462 0.05484 0.05514 Eigenvalues --- 0.05520 0.05684 0.05799 0.05970 0.06092 Eigenvalues --- 0.06187 0.06771 0.07832 0.08776 0.10046 Eigenvalues --- 0.11633 0.13255 0.13533 0.13706 0.13837 Eigenvalues --- 0.13889 0.14562 0.14748 0.14995 0.15439 Eigenvalues --- 0.15801 0.15997 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16004 0.16084 0.16109 0.16244 Eigenvalues --- 0.16478 0.17526 0.18863 0.19581 0.20707 Eigenvalues --- 0.21489 0.21531 0.21608 0.21712 0.21808 Eigenvalues --- 0.21951 0.22099 0.22396 0.23459 0.24200 Eigenvalues --- 0.24483 0.24706 0.24999 0.25011 0.25175 Eigenvalues --- 0.25840 0.27126 0.27579 0.27998 0.33613 Eigenvalues --- 0.33867 0.34094 0.34299 0.34311 0.34916 Eigenvalues --- 0.36795 0.38161 0.38877 0.41399 0.42959 Eigenvalues --- 0.45956 0.48098 0.48497 0.49705 0.50743 Eigenvalues --- 0.51228 0.51407 0.52633 0.55608 0.56366 Eigenvalues --- 0.60402 0.61040 0.63384 0.65416 0.76940 Eigenvalues --- 0.77110 0.77176 0.81184 0.91906 0.93086 Eigenvalues --- 0.93568 0.94522 0.95229 0.95785 0.97199 Eigenvalues --- 0.98283 0.98986 1.00006 1.00107 1.00260 Eigenvalues --- 1.032221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.952 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.59566 -0.59566 Cosine: 0.952 > 0.500 Length: 1.051 GDIIS step was calculated using 2 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.16380234 RMS(Int)= 0.01633304 Iteration 2 RMS(Cart)= 0.04215185 RMS(Int)= 0.00072589 Iteration 3 RMS(Cart)= 0.00174523 RMS(Int)= 0.00009282 Iteration 4 RMS(Cart)= 0.00000294 RMS(Int)= 0.00009281 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009281 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04660 -0.00075 -0.00082 -0.00158 -0.00240 3.04420 R2 3.08510 -0.00162 0.00172 -0.00053 0.00119 3.08629 R3 3.04202 -0.00464 0.00243 -0.00343 -0.00099 3.04103 R4 2.77802 -0.00057 0.00000 -0.00033 -0.00033 2.77769 R5 3.10111 -0.00369 0.00349 -0.00171 0.00178 3.10289 R6 3.01796 -0.00313 -0.00012 -0.00378 -0.00390 3.01406 R7 3.07034 -0.00650 0.00420 -0.00446 -0.00026 3.07007 R8 2.78084 -0.00040 -0.00003 -0.00026 -0.00029 2.78055 R9 3.09379 -0.00447 0.00204 -0.00406 -0.00202 3.09177 R10 3.05129 -0.00613 0.00071 -0.00624 -0.00553 3.04576 R11 3.03284 -0.00421 0.00092 -0.00397 -0.00305 3.02978 R12 2.78983 0.00066 0.00029 0.00122 0.00151 2.79134 R13 2.74906 -0.00211 0.00401 -0.00116 0.00285 2.75191 R14 1.83909 0.00049 -0.00144 0.00028 -0.00115 1.83794 R15 1.83855 0.00015 -0.00177 -0.00058 -0.00235 1.83620 R16 1.83777 0.00011 -0.00194 -0.00084 -0.00277 1.83500 R17 1.83673 0.00010 -0.00216 -0.00105 -0.00321 1.83352 R18 2.69746 -0.00513 0.00568 -0.00573 -0.00005 2.69740 R19 1.82850 0.00023 -0.00041 0.00007 -0.00034 1.82816 R20 2.67101 0.00093 0.00378 0.00258 0.00636 2.67737 R21 1.82968 -0.00054 -0.00044 -0.00142 -0.00185 1.82783 R22 2.67966 -0.00094 0.00198 -0.00032 0.00163 2.68129 R23 2.70623 0.00044 -0.00034 0.00076 0.00035 2.70659 R24 2.31276 -0.00180 0.00315 0.00014 0.00329 2.31605 R25 2.30342 -0.00066 0.00070 -0.00008 0.00061 2.30403 R26 2.77915 -0.00195 0.00353 -0.00105 0.00248 2.78163 R27 2.64550 0.00027 -0.00493 -0.00096 -0.00587 2.63963 R28 2.61466 0.00040 -0.00121 0.00038 -0.00082 2.61384 R29 2.60338 0.00146 -0.00436 0.00022 -0.00413 2.59925 R30 2.67587 -0.00089 -0.00015 -0.00138 -0.00154 2.67433 R31 1.91483 0.00080 -0.00238 0.00017 -0.00221 1.91262 R32 2.85791 -0.00078 0.00157 -0.00133 0.00024 2.85815 R33 2.07144 0.00006 -0.00055 -0.00076 -0.00131 2.07013 R34 2.06608 0.00012 -0.00043 0.00065 0.00022 2.06630 R35 2.93493 0.00160 -0.00721 0.00236 -0.00480 2.93013 R36 2.06871 0.00065 -0.00144 0.00099 -0.00046 2.06826 R37 2.91473 0.00014 -0.00078 -0.00258 -0.00337 2.91135 R38 2.07399 0.00046 -0.00099 0.00074 -0.00024 2.07374 R39 2.91453 0.00000 0.00250 0.00240 0.00497 2.91950 R40 2.05943 0.00200 -0.00305 0.00365 0.00060 2.06003 R41 2.06954 -0.00095 -0.00034 -0.00327 -0.00360 2.06594 R42 2.74508 0.00167 -0.00467 0.00037 -0.00431 2.74078 R43 2.55152 -0.00055 0.00125 -0.00039 0.00086 2.55238 R44 2.04819 0.00042 -0.00251 -0.00018 -0.00269 2.04550 R45 2.04212 0.00070 -0.00256 0.00028 -0.00229 2.03983 A1 1.76414 0.00050 -0.00327 0.00064 -0.00262 1.76152 A2 1.77648 -0.00028 0.00384 -0.00044 0.00340 1.77988 A3 2.02605 0.00025 -0.00184 0.00019 -0.00165 2.02440 A4 1.83159 -0.00036 -0.00124 -0.00271 -0.00394 1.82765 A5 1.94563 0.00035 0.00197 0.00548 0.00745 1.95308 A6 2.08265 -0.00041 0.00006 -0.00322 -0.00316 2.07949 A7 1.76910 -0.00041 -0.00196 -0.00516 -0.00712 1.76198 A8 1.82801 -0.00042 0.00278 -0.00237 0.00040 1.82842 A9 1.94003 0.00048 0.00125 0.00557 0.00683 1.94685 A10 1.77291 -0.00018 0.00100 -0.00031 0.00068 1.77360 A11 2.07482 0.00021 0.00011 0.00169 0.00181 2.07663 A12 2.04373 0.00014 -0.00279 -0.00076 -0.00356 2.04016 A13 1.76575 0.00025 0.00134 0.00350 0.00481 1.77056 A14 1.77420 0.00058 0.00298 0.00391 0.00687 1.78107 A15 1.99249 -0.00008 -0.00137 -0.00285 -0.00422 1.98827 A16 1.78575 -0.00038 0.00217 0.00148 0.00362 1.78937 A17 2.03760 -0.00022 -0.00062 -0.00150 -0.00211 2.03549 A18 2.06437 -0.00004 -0.00329 -0.00285 -0.00613 2.05824 A19 2.30590 0.00008 -0.02820 -0.01981 -0.04801 2.25789 A20 2.24638 0.00008 -0.03175 -0.02107 -0.05282 2.19356 A21 2.07494 0.00095 -0.01129 -0.00317 -0.01446 2.06048 A22 1.97029 -0.00028 0.00010 -0.00126 -0.00115 1.96913 A23 1.95750 0.00012 -0.00344 -0.00037 -0.00381 1.95369 A24 1.94373 -0.00008 -0.00315 -0.00175 -0.00490 1.93883 A25 1.94714 0.00009 -0.00336 -0.00094 -0.00430 1.94284 A26 1.88590 0.00031 -0.00466 0.00461 -0.00006 1.88585 A27 1.87967 0.00103 -0.00057 0.00505 0.00447 1.88415 A28 1.91403 0.00097 0.00349 0.00521 0.00783 1.92186 A29 2.10559 -0.00647 0.00712 -0.01225 -0.00522 2.10037 A30 2.06360 0.00512 -0.00668 0.00920 0.00244 2.06604 A31 2.10047 0.00137 -0.00231 0.00245 0.00007 2.10054 A32 2.24916 -0.00010 -0.00159 -0.00046 -0.00207 2.24709 A33 2.00747 -0.00007 0.00144 0.00017 0.00160 2.00907 A34 2.02654 0.00017 0.00021 0.00028 0.00048 2.02702 A35 1.90091 -0.00009 0.00125 0.00030 0.00154 1.90246 A36 1.89840 0.00005 -0.00056 0.00150 0.00094 1.89934 A37 1.90526 0.00024 -0.00113 -0.00107 -0.00221 1.90306 A38 1.90520 0.00031 -0.00084 0.00104 0.00020 1.90540 A39 1.92828 -0.00056 -0.00095 -0.00325 -0.00420 1.92408 A40 1.92536 0.00006 0.00224 0.00154 0.00378 1.92914 A41 1.88576 0.00324 -0.00560 0.01247 0.00698 1.89274 A42 1.88812 -0.00079 0.00297 -0.00467 -0.00205 1.88607 A43 1.93212 -0.00100 0.00256 -0.00633 -0.00366 1.92846 A44 2.06481 -0.00386 0.00588 -0.01080 -0.00472 2.06008 A45 1.83660 0.00055 -0.00080 -0.00009 -0.00094 1.83565 A46 1.85489 0.00184 -0.00497 0.00900 0.00407 1.85896 A47 1.90832 -0.00016 0.00239 0.00323 0.00583 1.91415 A48 1.83390 -0.00038 0.00622 0.00133 0.00719 1.84110 A49 1.93004 0.00044 0.00050 -0.00122 -0.00064 1.92940 A50 1.96175 0.00080 -0.00752 0.00121 -0.00615 1.95561 A51 1.91852 -0.00031 -0.00091 -0.00046 -0.00151 1.91701 A52 1.90995 -0.00039 -0.00033 -0.00404 -0.00442 1.90553 A53 1.90336 0.00028 -0.00214 -0.00535 -0.00745 1.89590 A54 1.90627 -0.00078 0.00332 -0.00069 0.00269 1.90896 A55 1.95449 -0.00024 -0.00028 -0.00302 -0.00335 1.95115 A56 1.79708 0.00021 0.00170 0.00176 0.00319 1.80027 A57 1.95792 -0.00018 0.00088 0.00241 0.00338 1.96130 A58 1.93789 0.00072 -0.00325 0.00510 0.00194 1.93983 A59 1.97040 0.00015 -0.01380 -0.00404 -0.01768 1.95273 A60 1.95945 0.00006 0.00669 0.00781 0.01465 1.97410 A61 1.94101 0.00079 -0.00609 0.00908 0.00281 1.94382 A62 1.78767 0.00006 0.00291 -0.00219 0.00041 1.78808 A63 1.91404 -0.00036 0.00636 -0.00385 0.00245 1.91649 A64 1.88392 -0.00082 0.00574 -0.00819 -0.00244 1.88148 A65 2.14838 -0.00091 0.00019 -0.00145 -0.00132 2.14706 A66 2.13636 0.00192 -0.00372 0.00347 -0.00030 2.13607 A67 1.99703 -0.00082 0.00323 -0.00089 0.00230 1.99932 A68 2.10078 0.00009 -0.00152 0.00012 -0.00141 2.09937 A69 2.22029 -0.00035 0.00080 -0.00072 0.00007 2.22036 A70 1.96200 0.00027 0.00066 0.00082 0.00144 1.96344 A71 2.16357 -0.00104 0.00070 -0.00253 -0.00185 2.16172 A72 2.00331 -0.00028 0.00344 -0.00137 0.00206 2.00538 A73 2.11622 0.00132 -0.00419 0.00400 -0.00019 2.11603 A74 2.09299 0.00030 -0.00101 0.00070 -0.00033 2.09266 A75 2.07137 -0.00044 0.00262 -0.00080 0.00182 2.07318 A76 2.11876 0.00013 -0.00156 0.00010 -0.00145 2.11731 D1 2.88742 0.00024 0.01669 0.02427 0.04094 2.92836 D2 1.00222 0.00055 0.01786 0.02707 0.04493 1.04715 D3 -1.28836 0.00115 0.01589 0.03154 0.04743 -1.24093 D4 -1.41334 -0.00088 -0.11588 -0.10241 -0.21830 -1.63163 D5 0.42841 -0.00111 -0.11319 -0.10342 -0.21660 0.21181 D6 2.70647 -0.00166 -0.11270 -0.10578 -0.21848 2.48800 D7 2.95009 -0.00007 0.00037 -0.00262 -0.00225 2.94783 D8 1.11748 -0.00041 0.00295 -0.00238 0.00058 1.11806 D9 -1.07765 -0.00028 0.00133 -0.00509 -0.00376 -1.08141 D10 -1.29338 -0.00070 -0.07839 -0.07457 -0.15297 -1.44635 D11 0.54518 -0.00114 -0.07718 -0.07727 -0.15445 0.39073 D12 2.76803 -0.00095 -0.07796 -0.07636 -0.15431 2.61372 D13 2.96402 0.00071 0.05955 0.06093 0.12048 3.08450 D14 1.08219 0.00132 0.05689 0.06497 0.12185 1.20404 D15 -1.18833 0.00113 0.05970 0.06505 0.12475 -1.06359 D16 1.22143 0.00078 0.03928 0.04070 0.07997 1.30140 D17 3.05716 0.00016 0.03829 0.03438 0.07267 3.12983 D18 -0.93626 0.00039 0.03728 0.03582 0.07312 -0.86314 D19 2.94833 0.00077 -0.00962 0.01719 0.00760 2.95593 D20 1.11169 0.00095 -0.01303 0.01368 0.00063 1.11233 D21 -1.13133 0.00063 -0.01023 0.01615 0.00592 -1.12540 D22 1.40289 0.00022 0.04481 0.04011 0.08491 1.48780 D23 -3.05282 0.00080 0.04889 0.04560 0.09450 -2.95832 D24 -0.77041 0.00026 0.04591 0.04198 0.08789 -0.68251 D25 -2.82270 0.00064 0.04644 0.04945 0.09592 -2.72678 D26 1.63960 0.00031 0.04363 0.04427 0.08789 1.72749 D27 -0.62637 0.00097 0.04496 0.04708 0.09203 -0.53434 D28 3.02061 0.00041 -0.01445 -0.00547 -0.01991 3.00069 D29 0.94587 0.00007 -0.01382 -0.00777 -0.02159 0.92428 D30 -1.15582 -0.00018 -0.01553 -0.00990 -0.02543 -1.18125 D31 1.71089 0.00018 0.05437 0.06001 0.11452 1.82541 D32 -2.62056 0.00017 0.05697 0.05897 0.11581 -2.50475 D33 -0.46661 0.00037 0.05500 0.06293 0.11791 -0.34871 D34 -1.75559 -0.00021 -0.11375 -0.10694 -0.22097 -1.97655 D35 2.51746 -0.00043 -0.11296 -0.10669 -0.21944 2.29802 D36 0.40452 0.00003 -0.12073 -0.10808 -0.22874 0.17579 D37 -2.45467 0.00287 0.02172 0.02634 0.04812 -2.40655 D38 -0.19987 -0.00030 0.02732 0.01814 0.04557 -0.15430 D39 1.82596 0.00091 0.02448 0.02276 0.04726 1.87322 D40 2.61800 0.00084 -0.03556 -0.00755 -0.04313 2.57487 D41 0.50878 0.00019 -0.03145 -0.01143 -0.04307 0.46571 D42 -1.55039 0.00063 -0.03482 -0.00679 -0.04162 -1.59201 D43 1.25844 -0.00027 0.00336 0.00331 0.00652 1.26496 D44 -0.89256 0.00089 -0.00026 0.00697 0.00684 -0.88573 D45 -2.96009 0.00043 0.00318 0.00197 0.00517 -2.95492 D46 -1.70781 -0.00057 0.01643 0.00685 0.02313 -1.68468 D47 2.42438 0.00059 0.01280 0.01051 0.02345 2.44783 D48 0.35685 0.00013 0.01625 0.00551 0.02178 0.37863 D49 0.08743 0.00195 -0.00045 0.01681 0.01638 0.10381 D50 -2.99830 -0.00201 0.00623 -0.00554 0.00071 -2.99759 D51 3.04997 0.00261 -0.01415 0.01383 -0.00034 3.04963 D52 -0.03576 -0.00135 -0.00747 -0.00853 -0.01601 -0.05177 D53 3.02281 -0.00005 -0.00366 -0.00505 -0.00867 3.01413 D54 -0.13250 0.00008 -0.00919 0.00291 -0.00626 -0.13876 D55 0.05603 0.00047 0.00851 0.00001 0.00849 0.06452 D56 -3.09928 0.00060 0.00298 0.00797 0.01090 -3.08838 D57 -3.08820 -0.00227 0.00600 -0.00774 -0.00175 -3.08995 D58 -0.00204 0.00156 -0.00052 0.01426 0.01377 0.01173 D59 0.04930 -0.00241 0.01386 -0.01043 0.00343 0.05273 D60 3.13546 0.00142 0.00735 0.01158 0.01896 -3.12877 D61 -3.13558 -0.00031 0.00216 0.00458 0.00675 -3.12883 D62 0.02110 -0.00077 0.00727 -0.01006 -0.00278 0.01832 D63 0.01015 -0.00017 -0.00579 0.00729 0.00152 0.01167 D64 -3.11635 -0.00064 -0.00068 -0.00735 -0.00801 -3.12437 D65 1.28167 0.00000 0.00313 -0.03159 -0.02832 1.25335 D66 -2.97202 -0.00009 0.00788 -0.02718 -0.01943 -2.99145 D67 -0.84010 -0.00025 0.00156 -0.03186 -0.03031 -0.87040 D68 -2.93104 0.00019 0.00269 -0.02900 -0.02617 -2.95721 D69 -0.90154 0.00010 0.00744 -0.02459 -0.01728 -0.91882 D70 1.23038 -0.00007 0.00111 -0.02927 -0.02816 1.20222 D71 -0.81089 0.00011 0.00432 -0.02847 -0.02402 -0.83491 D72 1.21861 0.00002 0.00907 -0.02407 -0.01513 1.20348 D73 -2.93266 -0.00015 0.00274 -0.02875 -0.02601 -2.95866 D74 1.83466 -0.00041 -0.00781 -0.01848 -0.02632 1.80834 D75 -0.18831 0.00026 -0.01153 -0.01629 -0.02780 -0.21611 D76 -2.27303 -0.00064 -0.00912 -0.02460 -0.03372 -2.30675 D77 -2.29870 0.00044 -0.00851 -0.01360 -0.02212 -2.32082 D78 1.96150 0.00111 -0.01224 -0.01141 -0.02359 1.93791 D79 -0.12321 0.00021 -0.00983 -0.01972 -0.02952 -0.15272 D80 -0.24081 0.00018 -0.00969 -0.01348 -0.02315 -0.26396 D81 -2.26379 0.00085 -0.01341 -0.01130 -0.02463 -2.28841 D82 1.93469 -0.00005 -0.01100 -0.01960 -0.03055 1.90414 D83 -2.71377 0.00006 0.02005 -0.00354 0.01657 -2.69720 D84 -0.60281 0.00024 0.02289 0.00240 0.02535 -0.57746 D85 1.39452 -0.00081 0.03329 -0.00954 0.02377 1.41829 D86 1.49572 0.00005 0.01727 -0.00891 0.00840 1.50412 D87 -2.67650 0.00024 0.02011 -0.00297 0.01718 -2.65932 D88 -0.67918 -0.00081 0.03051 -0.01491 0.01560 -0.66358 D89 -0.64105 0.00017 0.02386 -0.00626 0.01755 -0.62350 D90 1.46991 0.00036 0.02670 -0.00032 0.02633 1.49624 D91 -2.81595 -0.00069 0.03710 -0.01226 0.02475 -2.79120 D92 0.56460 0.00001 -0.01782 0.01211 -0.00573 0.55887 D93 -1.55389 -0.00024 -0.00655 0.01431 0.00773 -1.54616 D94 2.71004 0.00047 -0.01723 0.02293 0.00576 2.71580 D95 2.58549 0.00010 -0.01802 0.00659 -0.01150 2.57399 D96 0.46700 -0.00015 -0.00675 0.00878 0.00196 0.46896 D97 -1.55225 0.00056 -0.01743 0.01741 -0.00001 -1.55226 D98 -1.59915 0.00037 -0.01759 0.01295 -0.00469 -1.60384 D99 2.56554 0.00012 -0.00631 0.01515 0.00878 2.57431 D100 0.54629 0.00083 -0.01699 0.02378 0.00681 0.55309 D101 -3.12806 -0.00077 -0.00072 -0.01581 -0.01653 3.13860 D102 0.00166 -0.00043 0.00331 -0.01597 -0.01265 -0.01099 D103 -0.00282 -0.00026 -0.00627 0.00006 -0.00621 -0.00902 D104 3.12690 0.00008 -0.00224 -0.00009 -0.00233 3.12458 D105 -0.03454 0.00042 -0.00098 0.00448 0.00349 -0.03104 D106 3.11925 0.00007 -0.00517 0.00464 -0.00051 3.11875 D107 3.12162 0.00030 0.00487 -0.00393 0.00092 3.12254 D108 -0.00777 -0.00005 0.00068 -0.00376 -0.00308 -0.01085 Item Value Threshold Converged? Maximum Force 0.006498 0.002500 NO RMS Force 0.001346 0.001667 YES Maximum Displacement 1.206410 0.010000 NO RMS Displacement 0.186222 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.940528 0.000000 3 P 2.908825 5.067956 0.000000 4 O 1.610920 1.641981 3.590580 0.000000 5 O 1.633196 4.115263 1.636093 2.501974 0.000000 6 O 3.510151 1.594974 5.028053 2.497065 4.549964 7 O 1.609242 3.318109 3.020277 2.502177 2.567551 8 O 3.142157 1.624613 5.792371 2.587422 4.682546 9 O 4.102935 6.149084 1.611747 4.593935 2.514174 10 O 3.305041 4.473719 1.603293 3.289327 2.518415 11 O 8.479335 6.946194 8.768366 7.750577 9.141817 12 O 7.890095 5.591606 8.791837 6.782182 8.740452 13 O 5.599615 4.461119 6.455637 5.163444 6.534721 14 O 1.469890 3.624596 4.041924 2.613599 2.572730 15 O 4.078662 1.471404 6.014677 2.575990 5.012890 16 O 3.492921 5.881950 1.477113 4.534607 2.611201 17 O 7.762686 6.211046 9.264207 7.356217 9.043829 18 O 9.359388 9.143542 10.552724 9.731125 10.530180 19 N 7.398843 6.533778 8.245970 7.250058 8.405531 20 N 8.281800 7.472758 9.637927 8.310072 9.530840 21 C 4.870026 2.617158 6.410677 3.886506 5.993290 22 C 6.960185 5.851914 7.601591 6.574238 7.835291 23 C 5.707951 3.911025 6.681988 4.875249 6.625977 24 C 7.899243 6.276541 8.615035 7.232773 8.783654 25 C 7.177693 5.128275 8.215539 6.287463 8.151536 26 C 7.720796 6.605558 8.998744 7.531977 8.924673 27 C 8.606998 8.249427 9.710874 8.863361 9.744650 28 C 7.642620 7.289793 8.200149 7.754015 8.524511 29 C 8.237129 8.099982 8.927997 8.532081 9.184630 30 H 2.179403 4.277040 3.009802 3.383158 2.797618 31 H 3.335974 2.182443 6.151906 2.891435 4.849387 32 H 4.061578 5.101831 2.154748 4.087997 3.361981 33 H 4.500546 6.830726 2.160281 5.226411 2.894153 34 H 9.367525 7.882591 9.598311 8.689819 10.027209 35 H 8.202133 5.680393 9.348180 7.021736 9.147122 36 H 8.714113 7.768157 10.301027 8.712685 10.059604 37 H 5.463590 2.801961 7.029613 4.238886 6.530012 38 H 5.017325 2.917870 6.883334 4.253164 6.339522 39 H 7.244798 6.431298 7.462107 6.942413 7.922832 40 H 5.748563 4.081548 6.305129 4.823097 6.419769 41 H 8.747371 7.063740 9.603668 8.114745 9.721072 42 H 7.354112 5.186670 8.729371 6.502228 8.496925 43 H 7.587329 7.421518 7.757935 7.718739 8.278761 44 H 8.659309 8.831315 9.119011 9.104539 9.491742 6 7 8 9 10 6 O 0.000000 7 O 3.148477 0.000000 8 O 2.495420 3.367273 0.000000 9 O 6.282067 4.564502 7.024064 0.000000 10 O 4.130725 3.184941 5.524154 2.507777 0.000000 11 O 5.418322 7.404204 7.512474 9.963587 7.469351 12 O 4.402633 7.233769 6.246926 9.911376 7.459218 13 O 2.941165 4.416788 4.679537 7.893988 5.505536 14 O 4.521578 2.655996 3.270668 5.038128 4.710855 15 O 2.642583 4.715998 2.639492 6.834806 5.304503 16 O 5.647127 3.074101 6.315119 2.629338 2.640232 17 O 5.110742 6.690562 5.769050 10.770179 8.488660 18 O 8.170630 7.979334 8.281809 12.155655 10.327225 19 N 5.146174 6.016677 6.334675 9.763852 7.492519 20 N 6.407806 6.985785 6.771401 11.228431 9.142904 21 C 1.456245 4.345175 3.084527 7.687972 5.428156 22 C 4.326798 5.680734 6.010650 9.025617 6.621001 23 C 2.417139 4.859271 4.448693 7.978824 5.535641 24 C 4.795467 6.802806 6.579848 9.941983 7.457670 25 C 3.794989 6.334638 5.518695 9.491810 7.029525 26 C 5.408335 6.464988 6.142093 10.547250 8.315827 27 C 7.163758 7.190389 7.539206 11.307929 9.357420 28 C 5.924607 6.123802 7.046071 9.727723 7.610300 29 C 6.869824 6.709240 7.620818 10.488939 8.533429 30 H 4.067574 0.972595 4.176398 4.564554 3.520689 31 H 3.376402 3.904738 0.971677 7.268455 6.049371 32 H 4.479334 3.601230 6.118246 3.008611 0.970258 33 H 7.037544 4.998970 7.560368 0.971039 3.374840 34 H 6.351583 8.230499 8.381678 10.798109 8.320823 35 H 4.694626 7.664818 6.243806 10.458300 8.058100 36 H 6.844121 7.525124 6.921882 11.893679 9.840184 37 H 2.085702 5.190254 3.468631 8.171197 5.962824 38 H 2.086869 4.429949 2.766058 8.251495 6.095486 39 H 4.858825 5.891991 6.729290 8.831174 6.451480 40 H 2.587327 4.978341 4.956993 7.473447 4.986374 41 H 5.654731 7.629157 7.197181 10.968006 8.498148 42 H 4.041167 6.555097 5.290857 10.062421 7.663141 43 H 5.988221 6.034086 7.373890 9.223598 7.123235 44 H 7.619819 7.090412 8.360177 10.649922 8.839895 11 12 13 14 15 11 O 0.000000 12 O 2.676559 0.000000 13 O 3.239307 3.594218 0.000000 14 O 9.636313 8.900884 6.612106 0.000000 15 O 7.483275 5.692742 5.463303 4.615892 0.000000 16 O 8.929779 9.300787 6.512131 4.439430 7.028641 17 O 4.339408 4.285527 3.138331 8.350096 6.998659 18 O 7.577056 8.571234 6.019071 9.656901 10.344157 19 N 3.632426 4.810895 2.345546 8.213966 7.581167 20 N 5.690426 6.356692 4.187581 8.735848 8.531214 21 C 4.545372 3.224732 2.407792 5.736147 3.264740 22 C 2.419835 3.649195 1.418875 7.961754 6.776712 23 C 3.082530 2.451106 1.432263 6.752391 4.588512 24 C 1.427405 2.472290 2.404542 8.912824 6.908134 25 C 2.426416 1.416803 2.367128 8.134798 5.567643 26 C 4.416954 4.994457 3.030930 8.341032 7.578411 27 C 6.384951 7.436683 4.854405 9.051175 9.434878 28 C 4.507295 6.050454 3.211306 8.446559 8.471766 29 C 5.780890 7.222073 4.360328 8.863998 9.342227 30 H 7.912774 7.989864 4.928408 2.944931 5.673438 31 H 8.459905 7.078025 5.649034 3.074598 2.834800 32 H 7.053194 7.368721 5.328200 5.479154 5.979375 33 H 10.787741 10.788350 8.607461 5.219022 7.557675 34 H 0.967423 3.386188 4.000928 10.510540 8.427580 35 H 3.548468 0.967246 4.216392 9.104386 5.610688 36 H 6.372337 6.739812 4.888158 9.037394 8.752293 37 H 4.844028 2.929295 3.343093 6.279386 2.913996 38 H 5.007623 3.786814 2.577740 5.658724 3.687196 39 H 2.358225 4.220527 2.073256 8.350976 7.386396 40 H 3.003207 2.547782 2.087793 6.945985 4.640487 41 H 2.093129 3.006730 3.232305 9.669715 7.668197 42 H 3.314350 2.081217 2.791402 8.144089 5.609513 43 H 4.343477 6.176938 3.304133 8.522417 8.611239 44 H 6.543465 8.160757 5.182839 9.274112 10.130498 16 17 18 19 20 16 O 0.000000 17 O 9.216138 0.000000 18 O 9.862702 4.565309 0.000000 19 N 7.959610 2.306278 4.062339 0.000000 20 N 9.240173 2.280339 2.286839 2.332324 0.000000 21 C 6.920348 3.963627 7.622104 4.422316 5.618840 22 C 7.522316 2.821209 5.525856 1.471978 3.698586 23 C 7.041001 3.564805 7.212463 3.492231 5.184499 24 C 8.726908 2.921862 6.489146 2.591596 4.444950 25 C 8.547464 3.021207 7.203996 3.475970 5.005736 26 C 8.766928 1.225602 3.588255 1.396830 1.375462 27 C 9.106005 3.617177 1.219241 2.846596 1.415195 28 C 7.677222 3.544171 3.573971 1.383184 2.668685 29 C 8.253133 4.068055 2.393573 2.412293 2.382657 30 H 2.613042 7.134669 7.855244 6.256040 7.131795 31 H 6.723367 6.575462 8.941578 7.246031 7.523561 32 H 2.738767 8.406381 10.105560 7.186820 8.974242 33 H 2.754685 11.418385 12.520319 10.376484 11.737771 34 H 9.680207 4.651276 7.598889 3.883282 5.822857 35 H 9.913327 4.403916 8.879665 5.350670 6.611839 36 H 9.947154 2.464857 2.480184 3.236182 1.012116 37 H 7.701549 4.530125 8.514347 5.276387 6.419104 38 H 7.251624 3.334152 6.894249 4.143743 4.909789 39 H 7.297984 3.849914 5.915171 2.051351 4.381935 40 H 6.776457 4.590498 8.072760 4.211567 6.125056 41 H 9.655050 2.595757 6.151479 2.678945 4.096662 42 H 9.030147 2.332663 6.804777 3.514316 4.533762 43 H 7.197725 4.383964 4.499456 2.084608 3.748807 44 H 8.291525 5.147194 2.707702 3.388563 3.374374 21 22 23 24 25 21 C 0.000000 22 C 3.592631 0.000000 23 C 1.512469 2.337162 0.000000 24 C 3.734834 1.550558 2.405526 0.000000 25 C 2.531891 2.425044 1.540622 1.544931 0.000000 26 C 4.490588 2.489015 3.905451 3.112147 3.639988 27 C 6.582489 4.309477 6.063315 5.311131 6.066417 28 C 5.464621 2.452573 4.547380 3.752874 4.752349 29 C 6.441589 3.722312 5.705680 4.939909 5.879833 30 H 5.187362 6.070283 5.568902 7.324000 7.017336 31 H 3.982683 6.971457 5.390828 7.518167 6.413010 32 H 5.634048 6.291589 5.478710 7.163560 6.922415 33 H 8.457305 9.731654 8.780415 10.724025 10.307049 34 H 5.440081 2.936842 3.991046 1.956829 3.184656 35 H 3.417241 4.345041 3.028066 3.161112 1.946210 36 H 5.980360 4.499654 5.728177 5.055716 5.440365 37 H 1.095464 4.365668 2.139116 4.151493 2.705888 38 H 1.093439 3.671492 2.151167 3.938093 2.852335 39 H 4.350402 1.094476 2.991034 2.136977 3.215297 40 H 2.149008 2.864223 1.097378 2.847599 2.165312 41 H 4.474902 2.208941 3.321308 1.090119 2.188648 42 H 2.626002 2.878579 2.170287 2.148184 1.093247 43 H 5.688349 2.562501 4.632975 3.909318 4.987142 44 H 7.327067 4.572900 6.574279 5.843108 6.841121 26 27 28 29 30 26 C 0.000000 27 C 2.516225 0.000000 28 C 2.411831 2.425052 0.000000 29 C 2.843736 1.450356 1.350660 0.000000 30 H 6.758918 7.147584 6.150384 6.602156 0.000000 31 H 6.978714 8.280031 7.934370 8.435089 4.645332 32 H 8.140322 9.108539 7.206501 8.166641 3.815766 33 H 11.143715 11.737708 10.254795 10.925659 4.844783 34 H 4.647797 6.446906 4.646541 5.841915 8.684699 35 H 5.297331 7.801446 6.661682 7.750195 8.463875 36 H 2.024316 2.071044 3.680696 3.300464 7.704813 37 H 5.248808 7.484481 6.410535 7.409091 6.087672 38 H 3.919132 5.939484 5.205147 6.007276 5.201208 39 H 3.338166 4.706822 2.458483 3.807882 6.184863 40 H 4.843124 6.895390 5.114590 6.360898 5.696463 41 H 2.862379 5.044943 3.868813 4.877272 8.118075 42 H 3.245325 5.752143 4.878905 5.830306 7.238141 43 H 3.355031 3.421625 1.082432 2.124236 6.014140 44 H 3.923048 2.185499 2.122470 1.079432 6.843594 31 32 33 34 35 31 H 0.000000 32 H 6.733799 0.000000 33 H 7.734387 3.816559 0.000000 34 H 9.330414 7.849544 11.607341 0.000000 35 H 7.000526 8.057934 11.330365 4.164751 0.000000 36 H 7.594242 9.742127 12.393425 6.500347 6.857748 37 H 4.225458 6.229888 8.980479 5.735120 2.889421 38 H 3.645068 6.325460 8.947682 5.815862 3.842894 39 H 7.697499 5.973482 9.530965 2.759308 5.038726 40 H 5.874024 4.860361 8.329900 3.968207 3.280405 41 H 8.105644 8.210628 11.730349 2.159978 3.472846 42 H 6.129754 7.640402 10.840239 3.920835 2.122446 43 H 8.285764 6.607614 9.757067 4.485806 6.902736 44 H 9.151987 8.413826 11.018322 6.559013 8.737143 36 37 38 39 40 36 H 0.000000 37 H 6.690778 0.000000 38 H 5.151082 1.798851 0.000000 39 H 5.278668 5.122207 4.580525 0.000000 40 H 6.737237 2.530767 3.053297 3.163907 0.000000 41 H 4.598551 4.831879 4.476327 2.827052 3.888033 42 H 4.788418 2.756083 2.543203 3.857439 3.048757 43 H 4.760344 6.638433 5.620606 2.104520 4.977260 44 H 4.215867 8.328319 6.934483 4.461153 7.139798 41 42 43 44 41 H 0.000000 42 H 2.340910 0.000000 43 H 4.219285 5.332299 0.000000 44 H 5.822264 6.860411 2.473045 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.425337 0.558400 -1.135590 2 15 0 1.810829 -1.883887 -1.410016 3 15 0 4.410465 1.369213 1.478481 4 8 0 3.083655 -0.994378 -0.876361 5 8 0 4.613979 0.800597 -0.042065 6 8 0 0.700746 -1.502853 -0.329983 7 8 0 2.137733 1.292831 -0.509214 8 8 0 1.274573 -1.092523 -2.723614 9 8 0 5.866396 1.103617 2.116801 10 8 0 3.520827 0.216979 2.150381 11 8 0 -3.611829 -1.858398 2.930922 12 8 0 -2.729131 -3.756827 1.263355 13 8 0 -1.773812 -0.331011 0.744169 14 8 0 3.854791 0.904688 -2.498025 15 8 0 2.176584 -3.297940 -1.588082 16 8 0 3.905125 2.755974 1.536668 17 8 0 -4.254757 -0.570627 -1.162823 18 8 0 -5.321761 3.825257 -1.779065 19 7 0 -3.769699 0.886842 0.557474 20 7 0 -4.781781 1.634576 -1.406277 21 6 0 -0.637757 -2.050391 -0.501050 22 6 0 -3.042225 -0.121999 1.344710 23 6 0 -1.461906 -1.728778 0.725696 24 6 0 -3.710322 -1.505914 1.551234 25 6 0 -2.821370 -2.453531 0.715412 26 6 0 -4.283207 0.564213 -0.700839 27 6 0 -4.827892 2.998436 -1.031396 28 6 0 -3.731943 2.203233 0.980425 29 6 0 -4.236275 3.236217 0.271287 30 1 0 2.255123 2.254772 -0.426563 31 1 0 1.861966 -1.217264 -3.487528 32 1 0 3.014831 0.557027 2.905190 33 1 0 6.473135 1.835676 1.919637 34 1 0 -4.481355 -1.731495 3.335555 35 1 0 -2.893236 -4.391553 0.552189 36 1 0 -5.166682 1.408564 -2.314654 37 1 0 -0.563560 -3.137934 -0.609621 38 1 0 -1.093753 -1.606446 -1.390200 39 1 0 -2.927064 0.319368 2.339602 40 1 0 -0.909183 -2.012048 1.630403 41 1 0 -4.742623 -1.524688 1.201434 42 1 0 -3.221302 -2.476389 -0.301800 43 1 0 -3.269887 2.358308 1.946922 44 1 0 -4.203089 4.246288 0.650535 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1798086 0.0707335 0.0645077 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3749.1694223128 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.14227332 A.U. after 16 cycles Convg = 0.5378D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006596467 RMS 0.001224645 Step number 11 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.17D+00 RLast= 7.49D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00235 0.00277 0.00455 0.00793 0.01344 Eigenvalues --- 0.01394 0.02024 0.02098 0.02456 0.02535 Eigenvalues --- 0.02596 0.02659 0.02668 0.02747 0.02802 Eigenvalues --- 0.02856 0.03150 0.03655 0.04354 0.04735 Eigenvalues --- 0.05174 0.05234 0.05279 0.05305 0.05346 Eigenvalues --- 0.05399 0.05436 0.05459 0.05481 0.05519 Eigenvalues --- 0.05607 0.05767 0.05806 0.05973 0.06121 Eigenvalues --- 0.06381 0.06710 0.07716 0.08713 0.10075 Eigenvalues --- 0.11631 0.13261 0.13544 0.13708 0.13844 Eigenvalues --- 0.13925 0.14579 0.14713 0.14952 0.15422 Eigenvalues --- 0.15819 0.15999 0.16000 0.16001 0.16003 Eigenvalues --- 0.16003 0.16026 0.16037 0.16145 0.16271 Eigenvalues --- 0.16426 0.17542 0.18533 0.19612 0.20571 Eigenvalues --- 0.21476 0.21564 0.21638 0.21743 0.21784 Eigenvalues --- 0.21955 0.22121 0.22393 0.23455 0.24366 Eigenvalues --- 0.24542 0.24854 0.25003 0.25041 0.25190 Eigenvalues --- 0.25560 0.27138 0.27498 0.27989 0.33615 Eigenvalues --- 0.33863 0.33914 0.34294 0.34312 0.34832 Eigenvalues --- 0.36411 0.38217 0.38903 0.41652 0.42017 Eigenvalues --- 0.43238 0.47995 0.48496 0.49490 0.50377 Eigenvalues --- 0.51231 0.51394 0.51539 0.55024 0.56615 Eigenvalues --- 0.60359 0.61038 0.62770 0.64798 0.76940 Eigenvalues --- 0.77114 0.77178 0.80529 0.91904 0.92944 Eigenvalues --- 0.93582 0.94551 0.95000 0.95557 0.96971 Eigenvalues --- 0.98115 0.98964 0.99968 1.00096 1.00110 Eigenvalues --- 1.033481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.810 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.14024 -0.14024 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.09075403 RMS(Int)= 0.00167186 Iteration 2 RMS(Cart)= 0.00383211 RMS(Int)= 0.00006837 Iteration 3 RMS(Cart)= 0.00001256 RMS(Int)= 0.00006823 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006823 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04420 0.00114 -0.00034 -0.00282 -0.00316 3.04104 R2 3.08629 0.00076 0.00017 -0.00273 -0.00257 3.08373 R3 3.04103 -0.00343 -0.00014 -0.00761 -0.00775 3.03328 R4 2.77769 0.00024 -0.00005 -0.00032 -0.00036 2.77733 R5 3.10289 -0.00212 0.00025 -0.00596 -0.00571 3.09719 R6 3.01406 -0.00164 -0.00055 -0.00597 -0.00651 3.00755 R7 3.07007 -0.00660 -0.00004 -0.01123 -0.01126 3.05881 R8 2.78055 0.00027 -0.00004 -0.00036 -0.00040 2.78015 R9 3.09177 -0.00364 -0.00028 -0.00868 -0.00896 3.08281 R10 3.04576 -0.00519 -0.00078 -0.01078 -0.01155 3.03421 R11 3.02978 -0.00303 -0.00043 -0.00769 -0.00812 3.02167 R12 2.79134 0.00179 0.00021 0.00168 0.00189 2.79323 R13 2.75191 -0.00217 0.00040 -0.00587 -0.00547 2.74643 R14 1.83794 0.00242 -0.00016 0.00104 0.00088 1.83881 R15 1.83620 0.00165 -0.00033 -0.00035 -0.00068 1.83552 R16 1.83500 0.00165 -0.00039 -0.00044 -0.00082 1.83417 R17 1.83352 0.00152 -0.00045 -0.00077 -0.00122 1.83230 R18 2.69740 -0.00401 -0.00001 -0.00746 -0.00747 2.68993 R19 1.82816 -0.00014 -0.00005 -0.00033 -0.00038 1.82779 R20 2.67737 -0.00123 0.00089 -0.00265 -0.00176 2.67561 R21 1.82783 -0.00017 -0.00026 -0.00036 -0.00062 1.82721 R22 2.68129 -0.00141 0.00023 -0.00215 -0.00192 2.67936 R23 2.70659 0.00052 0.00005 0.00049 0.00053 2.70712 R24 2.31605 -0.00337 0.00046 -0.00275 -0.00229 2.31377 R25 2.30403 -0.00081 0.00009 -0.00052 -0.00043 2.30360 R26 2.78163 -0.00118 0.00035 -0.00255 -0.00220 2.77943 R27 2.63963 0.00271 -0.00082 0.00347 0.00270 2.64233 R28 2.61384 0.00082 -0.00012 0.00057 0.00045 2.61429 R29 2.59925 0.00279 -0.00058 0.00236 0.00184 2.60108 R30 2.67433 -0.00025 -0.00022 -0.00316 -0.00337 2.67096 R31 1.91262 0.00182 -0.00031 0.00095 0.00064 1.91327 R32 2.85815 -0.00096 0.00003 -0.00240 -0.00237 2.85579 R33 2.07013 -0.00001 -0.00018 -0.00043 -0.00061 2.06952 R34 2.06630 0.00029 0.00003 0.00105 0.00108 2.06738 R35 2.93013 0.00204 -0.00067 0.00659 0.00592 2.93605 R36 2.06826 0.00048 -0.00006 0.00131 0.00124 2.06950 R37 2.91135 0.00001 -0.00047 -0.00190 -0.00237 2.90898 R38 2.07374 0.00053 -0.00003 0.00163 0.00160 2.07534 R39 2.91950 -0.00011 0.00070 0.00279 0.00349 2.92299 R40 2.06003 0.00158 0.00008 0.00292 0.00301 2.06303 R41 2.06594 -0.00056 -0.00051 -0.00144 -0.00194 2.06399 R42 2.74078 0.00290 -0.00060 0.00248 0.00182 2.74259 R43 2.55238 -0.00074 0.00012 -0.00131 -0.00125 2.55113 R44 2.04550 0.00143 -0.00038 0.00062 0.00024 2.04574 R45 2.03983 0.00156 -0.00032 0.00095 0.00063 2.04047 A1 1.76152 -0.00083 -0.00037 -0.00435 -0.00472 1.75680 A2 1.77988 0.00021 0.00048 0.00399 0.00447 1.78435 A3 2.02440 0.00065 -0.00023 0.00227 0.00204 2.02645 A4 1.82765 0.00046 -0.00055 0.00215 0.00160 1.82925 A5 1.95308 0.00050 0.00104 0.00453 0.00558 1.95865 A6 2.07949 -0.00101 -0.00044 -0.00819 -0.00863 2.07086 A7 1.76198 -0.00045 -0.00100 -0.00276 -0.00376 1.75822 A8 1.82842 -0.00057 0.00006 -0.00221 -0.00215 1.82627 A9 1.94685 0.00058 0.00096 0.00462 0.00558 1.95243 A10 1.77360 0.00012 0.00010 0.00224 0.00233 1.77593 A11 2.07663 -0.00007 0.00025 -0.00158 -0.00132 2.07531 A12 2.04016 0.00022 -0.00050 -0.00090 -0.00140 2.03877 A13 1.77056 0.00019 0.00067 0.00373 0.00440 1.77496 A14 1.78107 -0.00016 0.00096 0.00107 0.00203 1.78310 A15 1.98827 0.00003 -0.00059 -0.00074 -0.00133 1.98694 A16 1.78937 -0.00066 0.00051 -0.00121 -0.00071 1.78866 A17 2.03549 0.00039 -0.00030 0.00087 0.00057 2.03606 A18 2.05824 0.00012 -0.00086 -0.00288 -0.00374 2.05450 A19 2.25789 0.00289 -0.00673 -0.00036 -0.00709 2.25080 A20 2.19356 0.00356 -0.00741 0.00160 -0.00581 2.18775 A21 2.06048 0.00147 -0.00203 0.00505 0.00303 2.06351 A22 1.96913 -0.00093 -0.00016 -0.00486 -0.00502 1.96411 A23 1.95369 0.00027 -0.00053 0.00300 0.00246 1.95615 A24 1.93883 0.00040 -0.00069 0.00370 0.00302 1.94185 A25 1.94284 0.00050 -0.00060 0.00409 0.00349 1.94633 A26 1.88585 0.00094 -0.00001 0.00560 0.00559 1.89144 A27 1.88415 0.00043 0.00063 0.00232 0.00294 1.88709 A28 1.92186 0.00079 0.00110 -0.00012 0.00090 1.92276 A29 2.10037 -0.00316 -0.00073 -0.00705 -0.00784 2.09253 A30 2.06604 0.00256 0.00034 0.00688 0.00717 2.07321 A31 2.10054 0.00064 0.00001 0.00093 0.00103 2.10157 A32 2.24709 0.00018 -0.00029 -0.00028 -0.00049 2.24660 A33 2.00907 -0.00017 0.00022 0.00006 0.00024 2.00931 A34 2.02702 -0.00001 0.00007 0.00022 0.00023 2.02726 A35 1.90246 -0.00007 0.00022 0.00143 0.00164 1.90410 A36 1.89934 0.00005 0.00013 0.00114 0.00128 1.90061 A37 1.90306 0.00015 -0.00031 0.00091 0.00060 1.90366 A38 1.90540 0.00005 0.00003 -0.00067 -0.00065 1.90475 A39 1.92408 -0.00012 -0.00059 -0.00149 -0.00208 1.92199 A40 1.92914 -0.00006 0.00053 -0.00124 -0.00072 1.92843 A41 1.89274 0.00210 0.00098 0.01145 0.01245 1.90519 A42 1.88607 -0.00056 -0.00029 -0.00168 -0.00200 1.88407 A43 1.92846 -0.00071 -0.00051 -0.00824 -0.00874 1.91972 A44 2.06008 -0.00203 -0.00066 -0.00479 -0.00544 2.05465 A45 1.83565 0.00001 -0.00013 -0.00055 -0.00067 1.83498 A46 1.85896 0.00117 0.00057 0.00284 0.00340 1.86235 A47 1.91415 -0.00032 0.00082 0.00200 0.00283 1.91698 A48 1.84110 -0.00023 0.00101 -0.00201 -0.00104 1.84006 A49 1.92940 0.00027 -0.00009 0.00012 0.00003 1.92944 A50 1.95561 0.00076 -0.00086 0.00354 0.00270 1.95830 A51 1.91701 -0.00019 -0.00021 -0.00067 -0.00089 1.91612 A52 1.90553 -0.00029 -0.00062 -0.00303 -0.00365 1.90188 A53 1.89590 0.00032 -0.00105 -0.00126 -0.00230 1.89360 A54 1.90896 -0.00067 0.00038 0.00092 0.00130 1.91026 A55 1.95115 -0.00008 -0.00047 -0.00183 -0.00231 1.94883 A56 1.80027 -0.00003 0.00045 -0.00257 -0.00216 1.79811 A57 1.96130 -0.00027 0.00047 0.00065 0.00113 1.96243 A58 1.93983 0.00071 0.00027 0.00402 0.00431 1.94414 A59 1.95273 0.00024 -0.00248 -0.00150 -0.00395 1.94878 A60 1.97410 -0.00010 0.00205 0.00620 0.00826 1.98236 A61 1.94382 0.00060 0.00039 0.00766 0.00804 1.95185 A62 1.78808 0.00006 0.00006 -0.00180 -0.00178 1.78630 A63 1.91649 -0.00042 0.00034 -0.00570 -0.00537 1.91112 A64 1.88148 -0.00048 -0.00034 -0.00613 -0.00650 1.87498 A65 2.14706 0.00012 -0.00019 0.00316 0.00233 2.14940 A66 2.13607 0.00102 -0.00004 0.00035 -0.00033 2.13574 A67 1.99932 -0.00103 0.00032 -0.00138 -0.00147 1.99785 A68 2.09937 0.00040 -0.00020 0.00134 0.00116 2.10053 A69 2.22036 -0.00031 0.00001 -0.00217 -0.00215 2.21821 A70 1.96344 -0.00009 0.00020 0.00083 0.00100 1.96444 A71 2.16172 -0.00025 -0.00026 -0.00169 -0.00197 2.15975 A72 2.00538 -0.00088 0.00029 -0.00429 -0.00399 2.00139 A73 2.11603 0.00113 -0.00003 0.00599 0.00598 2.12201 A74 2.09266 0.00053 -0.00005 0.00103 0.00089 2.09356 A75 2.07318 -0.00071 0.00026 -0.00269 -0.00240 2.07079 A76 2.11731 0.00019 -0.00020 0.00170 0.00153 2.11884 D1 2.92836 0.00108 0.00574 0.03384 0.03957 2.96794 D2 1.04715 0.00078 0.00630 0.03172 0.03803 1.08518 D3 -1.24093 0.00147 0.00665 0.03759 0.04424 -1.19669 D4 -1.63163 0.00110 -0.03061 -0.02872 -0.05933 -1.69097 D5 0.21181 0.00118 -0.03038 -0.02528 -0.05566 0.15615 D6 2.48800 0.00058 -0.03064 -0.03102 -0.06166 2.42634 D7 2.94783 -0.00031 -0.00032 -0.00088 -0.00120 2.94664 D8 1.11806 0.00037 0.00008 0.00186 0.00194 1.12000 D9 -1.08141 0.00003 -0.00053 -0.00020 -0.00073 -1.08214 D10 -1.44635 -0.00050 -0.02145 -0.04572 -0.06718 -1.51353 D11 0.39073 -0.00068 -0.02166 -0.04483 -0.06649 0.32424 D12 2.61372 -0.00044 -0.02164 -0.04456 -0.06620 2.54752 D13 3.08450 0.00052 0.01690 0.04491 0.06181 -3.13688 D14 1.20404 0.00122 0.01709 0.04741 0.06450 1.26854 D15 -1.06359 0.00087 0.01749 0.04777 0.06527 -0.99832 D16 1.30140 0.00056 0.01122 0.02368 0.03490 1.33630 D17 3.12983 -0.00005 0.01019 0.02083 0.03102 -3.12233 D18 -0.86314 0.00011 0.01025 0.02000 0.03026 -0.83288 D19 2.95593 0.00242 0.00107 0.06088 0.06195 3.01788 D20 1.11233 0.00310 0.00009 0.06083 0.06092 1.17325 D21 -1.12540 0.00305 0.00083 0.06413 0.06496 -1.06044 D22 1.48780 0.00036 0.01191 0.02269 0.03460 1.52240 D23 -2.95832 0.00007 0.01325 0.02456 0.03782 -2.92051 D24 -0.68251 -0.00005 0.01233 0.02033 0.03265 -0.64986 D25 -2.72678 0.00059 0.01345 0.03481 0.04826 -2.67852 D26 1.72749 0.00062 0.01233 0.03088 0.04320 1.77069 D27 -0.53434 0.00058 0.01291 0.03286 0.04576 -0.48857 D28 3.00069 0.00016 -0.00279 0.00073 -0.00206 2.99863 D29 0.92428 0.00011 -0.00303 0.00005 -0.00298 0.92130 D30 -1.18125 0.00006 -0.00357 0.00032 -0.00324 -1.18449 D31 1.82541 0.00033 0.01606 0.04991 0.06600 1.89141 D32 -2.50475 0.00013 0.01624 0.04671 0.06293 -2.44182 D33 -0.34871 0.00050 0.01654 0.05125 0.06778 -0.28093 D34 -1.97655 -0.00024 -0.03099 -0.07177 -0.10278 -2.07933 D35 2.29802 -0.00042 -0.03078 -0.07249 -0.10321 2.19481 D36 0.17579 -0.00017 -0.03208 -0.07464 -0.10676 0.06902 D37 -2.40655 0.00127 0.00675 -0.00844 -0.00171 -2.40826 D38 -0.15430 -0.00023 0.00639 -0.00774 -0.00134 -0.15564 D39 1.87322 0.00046 0.00663 -0.00981 -0.00316 1.87007 D40 2.57487 0.00078 -0.00605 0.01733 0.01128 2.58615 D41 0.46571 0.00018 -0.00604 0.01321 0.00715 0.47286 D42 -1.59201 0.00052 -0.00584 0.01788 0.01205 -1.57997 D43 1.26496 -0.00004 0.00091 -0.00753 -0.00663 1.25832 D44 -0.88573 0.00045 0.00096 -0.01146 -0.01048 -0.89620 D45 -2.95492 0.00016 0.00072 -0.01181 -0.01107 -2.96599 D46 -1.68468 -0.00035 0.00324 -0.01210 -0.00888 -1.69356 D47 2.44783 0.00014 0.00329 -0.01603 -0.01273 2.43510 D48 0.37863 -0.00016 0.00305 -0.01638 -0.01332 0.36531 D49 0.10381 0.00158 0.00230 0.02975 0.03209 0.13589 D50 -2.99759 -0.00154 0.00010 -0.02882 -0.02872 -3.02631 D51 3.04963 0.00209 -0.00005 0.03505 0.03503 3.08466 D52 -0.05177 -0.00102 -0.00224 -0.02353 -0.02578 -0.07755 D53 3.01413 0.00019 -0.00122 0.01001 0.00881 3.02295 D54 -0.13876 0.00021 -0.00088 0.01132 0.01044 -0.12832 D55 0.06452 0.00032 0.00119 0.00635 0.00755 0.07208 D56 -3.08838 0.00033 0.00153 0.00765 0.00918 -3.07919 D57 -3.08995 -0.00189 -0.00025 -0.03109 -0.03129 -3.12124 D58 0.01173 0.00118 0.00193 0.02714 0.02905 0.04078 D59 0.05273 -0.00213 0.00048 -0.03963 -0.03912 0.01361 D60 -3.12877 0.00094 0.00266 0.01860 0.02123 -3.10755 D61 -3.12883 -0.00049 0.00095 -0.01140 -0.01046 -3.13930 D62 0.01832 -0.00054 -0.00039 -0.01121 -0.01161 0.00671 D63 0.01167 -0.00025 0.00021 -0.00278 -0.00257 0.00910 D64 -3.12437 -0.00031 -0.00112 -0.00260 -0.00372 -3.12808 D65 1.25335 0.00008 -0.00397 0.01647 0.01251 1.26586 D66 -2.99145 0.00006 -0.00272 0.01741 0.01467 -2.97678 D67 -0.87040 0.00007 -0.00425 0.01547 0.01122 -0.85918 D68 -2.95721 0.00013 -0.00367 0.01830 0.01464 -2.94257 D69 -0.91882 0.00011 -0.00242 0.01923 0.01680 -0.90202 D70 1.20222 0.00012 -0.00395 0.01730 0.01335 1.21557 D71 -0.83491 0.00001 -0.00337 0.01537 0.01202 -0.82289 D72 1.20348 -0.00001 -0.00212 0.01631 0.01418 1.21765 D73 -2.95866 -0.00000 -0.00365 0.01437 0.01073 -2.94794 D74 1.80834 -0.00044 -0.00369 -0.00084 -0.00454 1.80380 D75 -0.21611 0.00020 -0.00390 -0.00010 -0.00399 -0.22010 D76 -2.30675 -0.00049 -0.00473 -0.00366 -0.00839 -2.31514 D77 -2.32082 0.00042 -0.00310 0.00968 0.00657 -2.31425 D78 1.93791 0.00105 -0.00331 0.01042 0.00712 1.94503 D79 -0.15272 0.00037 -0.00414 0.00686 0.00272 -0.15001 D80 -0.26396 0.00006 -0.00325 0.00816 0.00492 -0.25904 D81 -2.28841 0.00070 -0.00345 0.00891 0.00547 -2.28295 D82 1.90414 0.00001 -0.00428 0.00534 0.00106 1.90520 D83 -2.69720 0.00006 0.00232 -0.01803 -0.01570 -2.71290 D84 -0.57746 0.00011 0.00356 -0.01251 -0.00895 -0.58641 D85 1.41829 -0.00058 0.00333 -0.02268 -0.01935 1.39893 D86 1.50412 0.00018 0.00118 -0.02114 -0.01995 1.48417 D87 -2.65932 0.00022 0.00241 -0.01561 -0.01320 -2.67252 D88 -0.66358 -0.00047 0.00219 -0.02579 -0.02361 -0.68718 D89 -0.62350 0.00011 0.00246 -0.02053 -0.01807 -0.64158 D90 1.49624 0.00015 0.00369 -0.01501 -0.01132 1.48492 D91 -2.79120 -0.00053 0.00347 -0.02519 -0.02173 -2.81292 D92 0.55887 0.00010 -0.00080 0.00994 0.00914 0.56801 D93 -1.54616 -0.00018 0.00108 0.00972 0.01081 -1.53535 D94 2.71580 0.00045 0.00081 0.01941 0.02021 2.73602 D95 2.57399 0.00017 -0.00161 0.00760 0.00599 2.57998 D96 0.46896 -0.00011 0.00028 0.00738 0.00765 0.47661 D97 -1.55226 0.00053 -0.00000 0.01707 0.01706 -1.53520 D98 -1.60384 0.00018 -0.00066 0.00887 0.00821 -1.59563 D99 2.57431 -0.00010 0.00123 0.00865 0.00987 2.58419 D100 0.55309 0.00054 0.00095 0.01834 0.01928 0.57238 D101 3.13860 -0.00037 -0.00232 -0.00854 -0.01087 3.12773 D102 -0.01099 -0.00008 -0.00177 -0.00284 -0.00462 -0.01561 D103 -0.00902 -0.00031 -0.00087 -0.00873 -0.00961 -0.01864 D104 3.12458 -0.00002 -0.00033 -0.00303 -0.00337 3.12121 D105 -0.03104 0.00041 0.00049 0.01094 0.01143 -0.01961 D106 3.11875 0.00011 -0.00007 0.00512 0.00503 3.12378 D107 3.12254 0.00040 0.00013 0.00962 0.00976 3.13230 D108 -0.01085 0.00011 -0.00043 0.00380 0.00336 -0.00749 Item Value Threshold Converged? Maximum Force 0.006596 0.002500 NO RMS Force 0.001225 0.001667 YES Maximum Displacement 0.398753 0.010000 NO RMS Displacement 0.092101 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.931341 0.000000 3 P 2.899057 5.102795 0.000000 4 O 1.609247 1.638961 3.609955 0.000000 5 O 1.631838 4.107913 1.631351 2.494761 0.000000 6 O 3.531847 1.591527 5.092981 2.488214 4.568126 7 O 1.605142 3.331534 3.002474 2.502211 2.564820 8 O 3.109057 1.618653 5.770812 2.578180 4.651578 9 O 4.100350 6.202841 1.605633 4.632366 2.510282 10 O 3.329545 4.575635 1.598998 3.353613 2.513446 11 O 8.499457 6.925803 8.820794 7.704532 9.141101 12 O 7.886957 5.563783 8.825653 6.721377 8.707683 13 O 5.686494 4.467091 6.580986 5.183569 6.622230 14 O 1.469698 3.596946 4.020102 2.613657 2.576239 15 O 4.061234 1.471190 6.071478 2.578112 5.003670 16 O 3.450945 5.880990 1.478113 4.522775 2.606839 17 O 7.936986 6.265288 9.439509 7.441577 9.203846 18 O 9.668049 9.249258 10.860249 9.919768 10.859641 19 N 7.550786 6.564958 8.419034 7.313210 8.559764 20 N 8.526778 7.551326 9.881270 8.448540 9.778394 21 C 4.906704 2.614076 6.479591 3.877535 6.015607 22 C 7.050893 5.857009 7.725773 6.589586 7.923506 23 C 5.747955 3.906757 6.760933 4.859495 6.653528 24 C 7.963701 6.275797 8.707401 7.224013 8.831071 25 C 7.222354 5.123262 8.290393 6.268159 8.174692 26 C 7.892462 6.642270 9.178994 7.609460 9.092965 27 C 8.877687 8.335772 9.986598 9.020950 10.031255 28 C 7.825555 7.335329 8.411087 7.843520 8.723705 29 C 8.470321 8.165757 9.182986 8.660186 9.441209 30 H 2.172676 4.288489 2.970465 3.381253 2.792471 31 H 3.307963 2.178403 6.134114 2.900267 4.826365 32 H 4.054743 5.182970 2.152724 4.126137 3.348633 33 H 4.501392 6.877079 2.156452 5.265793 2.909767 34 H 9.414957 7.867094 9.681002 8.657727 10.054480 35 H 8.274919 5.737783 9.448283 7.046275 9.188829 36 H 8.980236 7.861662 10.556104 8.870131 10.324454 37 H 5.476627 2.800063 7.078686 4.213778 6.521974 38 H 5.085277 2.918049 6.969029 4.269987 6.394086 39 H 7.309621 6.421817 7.567136 6.935894 7.989423 40 H 5.753483 4.073147 6.356608 4.782046 6.410063 41 H 8.836200 7.075615 9.711539 8.123881 9.790226 42 H 7.416871 5.189850 8.813147 6.500903 8.538127 43 H 7.736766 7.451026 7.948099 7.783206 8.449967 44 H 8.901755 8.900552 9.391587 9.241615 9.769069 6 7 8 9 10 6 O 0.000000 7 O 3.210652 0.000000 8 O 2.490483 3.333760 0.000000 9 O 6.352069 4.546323 7.022226 0.000000 10 O 4.241812 3.198550 5.569007 2.498940 0.000000 11 O 5.400782 7.491788 7.527380 9.992950 7.499562 12 O 4.380801 7.308939 6.279739 9.927240 7.508994 13 O 2.950498 4.558955 4.689539 8.006942 5.622046 14 O 4.530915 2.645518 3.227695 5.023052 4.729280 15 O 2.638368 4.729836 2.633016 6.920519 5.444990 16 O 5.698127 3.020928 6.240176 2.625350 2.634378 17 O 5.155697 6.916653 5.885733 10.928964 8.642422 18 O 8.255751 8.299049 8.409321 12.454177 10.555785 19 N 5.174897 6.217652 6.384221 9.918871 7.624151 20 N 6.472762 7.265516 6.888489 11.457103 9.335042 21 C 1.453349 4.436920 3.122208 7.753944 5.531312 22 C 4.333367 5.827747 6.031940 9.132277 6.718219 23 C 2.415189 4.960539 4.470842 8.047788 5.627789 24 C 4.795739 6.933501 6.620761 10.013475 7.532651 25 C 3.791540 6.448405 5.566032 9.550575 7.110565 26 C 5.438736 6.684693 6.217894 10.710941 8.461301 27 C 7.235428 7.485025 7.644907 11.570781 9.563256 28 C 5.966861 6.343735 7.090356 9.921780 7.759965 29 C 6.927129 6.968122 7.685817 10.729861 8.714175 30 H 4.137261 0.973059 4.139304 4.517481 3.508154 31 H 3.371804 3.869928 0.971315 7.274384 6.103385 32 H 4.574635 3.572644 6.127129 3.021681 0.969610 33 H 7.104423 4.977816 7.549186 0.970602 3.363899 34 H 6.342245 8.352646 8.409105 10.851835 8.368904 35 H 4.747982 7.804499 6.363174 10.545252 8.180789 36 H 6.918822 7.821115 7.068986 12.135885 10.046742 37 H 2.083869 5.262914 3.524758 8.218483 6.057425 38 H 2.085218 4.546048 2.818867 8.334331 6.208867 39 H 4.851780 6.007502 6.724259 8.918307 6.517564 40 H 2.581214 5.042078 4.964049 7.516606 5.052418 41 H 5.665398 7.783956 7.262307 11.052674 8.583546 42 H 4.041585 6.681311 5.357424 10.132595 7.756658 43 H 6.017188 6.216429 7.389398 9.397606 7.247460 44 H 7.680395 7.347059 8.415851 10.911691 9.025801 11 12 13 14 15 11 O 0.000000 12 O 2.691178 0.000000 13 O 3.232172 3.593362 0.000000 14 O 9.665435 8.898424 6.698512 0.000000 15 O 7.449978 5.636084 5.452489 4.562901 0.000000 16 O 9.039319 9.373870 6.661378 4.374020 7.048167 17 O 4.318179 4.268786 3.148203 8.546389 6.993019 18 O 7.552411 8.561657 6.046107 10.012752 10.394372 19 N 3.623506 4.813815 2.354241 8.381767 7.578404 20 N 5.669699 6.345848 4.207297 9.014267 8.552109 21 C 4.535851 3.209848 2.409378 5.767190 3.233028 22 C 2.417298 3.656272 1.417859 8.060321 6.760631 23 C 3.072785 2.446024 1.432546 6.790762 4.568403 24 C 1.423452 2.479804 2.404590 8.987035 6.879813 25 C 2.425909 1.415872 2.365394 8.183509 5.530580 26 C 4.404480 4.984837 3.032797 8.534701 7.564731 27 C 6.363968 7.429260 4.877998 9.358738 9.470325 28 C 4.499950 6.058471 3.230115 8.647235 8.489609 29 C 5.767961 7.223895 4.381618 9.124160 9.372164 30 H 8.043581 8.096425 5.110448 2.929179 5.682477 31 H 8.468556 7.095946 5.657491 3.026508 2.820039 32 H 7.097027 7.441353 5.427856 5.464613 6.114783 33 H 10.828165 10.808600 8.727685 5.205234 7.631180 34 H 0.967223 3.366084 4.017097 10.569450 8.385833 35 H 3.527525 0.966919 4.234534 9.177592 5.637087 36 H 6.347700 6.723519 4.909522 9.343792 8.779040 37 H 4.831054 2.904866 3.342423 6.285143 2.876917 38 H 5.006095 3.779532 2.573422 5.725066 3.641907 39 H 2.359591 4.231428 2.066728 8.424182 7.368250 40 H 2.982126 2.543905 2.088709 6.949123 4.636998 41 H 2.089305 3.014900 3.236837 9.773528 7.642301 42 H 3.312183 2.085157 2.775255 8.213389 5.569503 43 H 4.338905 6.187995 3.317520 8.685097 8.625916 44 H 6.535128 8.167356 5.206881 9.544515 10.169573 16 17 18 19 20 16 O 0.000000 17 O 9.415844 0.000000 18 O 10.203339 4.564078 0.000000 19 N 8.171665 2.307968 4.060835 0.000000 20 N 9.512527 2.279960 2.285815 2.333244 0.000000 21 C 6.990025 3.997209 7.673707 4.440994 5.660222 22 C 7.687287 2.816276 5.525209 1.470811 3.696871 23 C 7.141223 3.574131 7.235779 3.499710 5.201063 24 C 8.864933 2.905248 6.472319 2.589078 4.430342 25 C 8.654531 3.011294 7.199726 3.477148 5.000077 26 C 8.977440 1.224393 3.587958 1.398259 1.376434 27 C 9.417554 3.615142 1.219012 2.845202 1.413411 28 C 7.934186 3.546662 3.573636 1.383424 2.671006 29 C 8.553113 4.067684 2.392983 2.410656 2.382781 30 H 2.533226 7.412365 8.259015 6.518397 7.481507 31 H 6.643707 6.683697 9.079365 7.294609 7.641819 32 H 2.724293 8.528229 10.269257 7.286654 9.116309 33 H 2.743861 11.591898 12.851707 10.548150 11.989446 34 H 9.833536 4.633884 7.598139 3.907913 5.821252 35 H 10.038537 4.363636 8.842422 5.333713 6.574569 36 H 10.225489 2.464655 2.479792 3.237641 1.012457 37 H 7.752958 4.547549 8.550728 5.286119 6.444837 38 H 7.331246 3.382983 6.950386 4.165377 4.959310 39 H 7.454221 3.846061 5.915573 2.050313 4.381782 40 H 6.855320 4.593962 8.093134 4.213089 6.137270 41 H 9.809962 2.575846 6.120531 2.676234 4.072715 42 H 9.136278 2.311460 6.783663 3.500145 4.512577 43 H 7.441355 4.384291 4.501750 2.082317 3.751038 44 H 8.613980 5.147230 2.704347 3.388338 3.373526 21 22 23 24 25 21 C 0.000000 22 C 3.596154 0.000000 23 C 1.511217 2.337300 0.000000 24 C 3.737881 1.553690 2.404264 0.000000 25 C 2.532107 2.426865 1.539366 1.546778 0.000000 26 C 4.508086 2.483616 3.907010 3.103722 3.631934 27 C 6.625809 4.308849 6.082796 5.296798 6.062461 28 C 5.491213 2.456986 4.562880 3.751883 4.757543 29 C 6.475537 3.724266 5.723295 4.932901 5.880864 30 H 5.296597 6.267784 5.698758 7.500331 7.166292 31 H 4.006648 6.990132 5.405317 7.551281 6.447885 32 H 5.728240 6.374390 5.570850 7.237895 7.007620 33 H 8.523240 9.850262 8.853020 10.806557 10.372108 34 H 5.431309 2.966426 3.985179 1.956935 3.170294 35 H 3.471028 4.340120 3.064578 3.135374 1.947122 36 H 6.028798 4.497528 5.746780 5.037790 5.432520 37 H 1.095140 4.364519 2.137305 4.147314 2.699057 38 H 1.094010 3.675854 2.148994 3.948708 2.858522 39 H 4.344462 1.095133 2.984936 2.142765 3.217528 40 H 2.147895 2.859271 1.098223 2.837719 2.162140 41 H 4.487970 2.213741 3.325756 1.091710 2.194573 42 H 2.629854 2.865563 2.164491 2.144172 1.092218 43 H 5.705332 2.565870 4.643866 3.910093 4.992367 44 H 7.362670 4.578202 6.595150 5.839780 6.845532 26 27 28 29 30 26 C 0.000000 27 C 2.515191 0.000000 28 C 2.413991 2.425954 0.000000 29 C 2.843592 1.451318 1.349999 0.000000 30 H 7.039450 7.522530 6.441565 6.941682 0.000000 31 H 7.050703 8.392114 7.982680 8.506841 4.600582 32 H 8.249229 9.257276 7.315853 8.295588 3.760629 33 H 11.324611 12.028683 10.469784 11.193211 4.792662 34 H 4.657468 6.452947 4.680526 5.866924 8.859142 35 H 5.263957 7.767913 6.650270 7.729345 8.628204 36 H 2.025599 2.069856 3.683404 3.301060 8.068867 37 H 5.254039 7.513429 6.428905 7.432481 6.174708 38 H 3.943487 5.986708 5.231065 6.040884 5.338097 39 H 3.336312 4.707768 2.462507 3.811166 6.352700 40 H 4.840575 6.911496 5.125550 6.375344 5.784831 41 H 2.855758 5.018856 3.862146 4.861237 8.322742 42 H 3.221975 5.730794 4.866704 5.812929 7.399122 43 H 3.355164 3.424742 1.082558 2.127253 6.264999 44 H 3.923205 2.185133 2.123053 1.079768 7.184518 31 32 33 34 35 31 H 0.000000 32 H 6.751425 0.000000 33 H 7.729497 3.817417 0.000000 34 H 9.350286 7.913138 11.676606 0.000000 35 H 7.104775 8.193230 11.420078 4.089297 0.000000 36 H 7.743155 9.895729 12.659522 6.486885 6.813190 37 H 4.263465 6.327080 9.025829 5.710421 2.949130 38 H 3.679874 6.416619 9.031983 5.819338 3.890670 39 H 7.692990 6.029490 9.631439 2.808798 5.036428 40 H 5.876847 4.942119 8.375685 3.949095 3.326205 41 H 8.162245 8.289715 11.828211 2.150479 3.427222 42 H 6.181978 7.727630 10.916335 3.905442 2.125989 43 H 8.306915 6.697421 9.951285 4.530059 6.897822 44 H 9.217031 8.544329 11.310257 6.592442 8.721316 36 37 38 39 40 36 H 0.000000 37 H 6.721821 0.000000 38 H 5.210982 1.798608 0.000000 39 H 5.277915 5.114762 4.575921 0.000000 40 H 6.751651 2.533951 3.051402 3.150171 0.000000 41 H 4.569526 4.835180 4.500510 2.834650 3.882223 42 H 4.766923 2.756948 2.551899 3.847083 3.045431 43 H 4.762981 6.650533 5.634855 2.107449 4.984026 44 H 4.214986 8.354730 6.967160 4.468539 7.158844 41 42 43 44 41 H 0.000000 42 H 2.345364 0.000000 43 H 4.215444 5.320433 0.000000 44 H 5.808775 6.845171 2.479541 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.511681 -0.504892 -1.132677 2 15 0 -1.795128 1.855131 -1.409271 3 15 0 -4.518918 -1.386390 1.438892 4 8 0 -3.083970 1.018453 -0.839140 5 8 0 -4.699325 -0.702483 -0.031153 6 8 0 -0.687558 1.460910 -0.336500 7 8 0 -2.265338 -1.327592 -0.544229 8 8 0 -1.307921 1.020892 -2.708006 9 8 0 -5.956165 -1.116764 2.101976 10 8 0 -3.586972 -0.327046 2.191263 11 8 0 3.563077 1.794382 2.978517 12 8 0 2.676444 3.722990 1.324193 13 8 0 1.804702 0.289299 0.722464 14 8 0 -3.966831 -0.796974 -2.499256 15 8 0 -2.112172 3.277023 -1.614466 16 8 0 -4.063229 -2.791733 1.392234 17 8 0 4.342903 0.635558 -1.107516 18 8 0 5.588832 -3.702033 -1.788521 19 7 0 3.838457 -0.884580 0.554240 20 7 0 4.947573 -1.544592 -1.389538 21 6 0 0.645151 2.020842 -0.486791 22 6 0 3.064352 0.087393 1.341205 23 6 0 1.465070 1.680933 0.736308 24 6 0 3.701183 1.481334 1.596800 25 6 0 2.809468 2.430318 0.762058 26 6 0 4.368098 -0.513527 -0.685489 27 6 0 5.032825 -2.912580 -1.044471 28 6 0 3.837126 -2.211248 0.946431 29 6 0 4.400180 -3.206107 0.228292 30 1 0 -2.442525 -2.282668 -0.486970 31 1 0 -1.884395 1.170383 -3.475328 32 1 0 -3.062408 -0.747836 2.889770 33 1 0 -6.583600 -1.823776 1.881687 34 1 0 4.434670 1.733674 3.393440 35 1 0 2.931593 4.370544 0.652997 36 1 0 5.361719 -1.281064 -2.275035 37 1 0 0.564708 3.109550 -0.573834 38 1 0 1.111485 1.598515 -1.381794 39 1 0 2.929061 -0.381435 2.321619 40 1 0 0.899672 1.930725 1.644065 41 1 0 4.743353 1.528656 1.275129 42 1 0 3.225759 2.467069 -0.247047 43 1 0 3.350885 -2.401624 1.894723 44 1 0 4.391199 -4.227442 0.578569 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1832718 0.0681825 0.0627375 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3737.0863960658 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.14383568 A.U. after 16 cycles Convg = 0.5317D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003947653 RMS 0.000805299 Step number 12 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.54D+00 RLast= 3.59D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00197 0.00238 0.00458 0.00711 0.01333 Eigenvalues --- 0.01378 0.02036 0.02072 0.02460 0.02521 Eigenvalues --- 0.02597 0.02657 0.02668 0.02743 0.02796 Eigenvalues --- 0.02837 0.03137 0.03569 0.03680 0.04358 Eigenvalues --- 0.04881 0.05196 0.05244 0.05304 0.05367 Eigenvalues --- 0.05397 0.05452 0.05479 0.05491 0.05535 Eigenvalues --- 0.05583 0.05655 0.05818 0.05959 0.06134 Eigenvalues --- 0.06524 0.06776 0.07816 0.08716 0.10052 Eigenvalues --- 0.11635 0.13181 0.13579 0.13708 0.13853 Eigenvalues --- 0.13972 0.14672 0.14692 0.14997 0.15483 Eigenvalues --- 0.15827 0.15956 0.16000 0.16001 0.16002 Eigenvalues --- 0.16005 0.16016 0.16036 0.16125 0.16290 Eigenvalues --- 0.16402 0.17435 0.18681 0.19654 0.20561 Eigenvalues --- 0.21445 0.21555 0.21666 0.21739 0.21893 Eigenvalues --- 0.22119 0.22272 0.22402 0.23075 0.23525 Eigenvalues --- 0.24469 0.24714 0.25004 0.25013 0.25260 Eigenvalues --- 0.25731 0.27161 0.27523 0.27974 0.33614 Eigenvalues --- 0.33873 0.34078 0.34298 0.34312 0.34849 Eigenvalues --- 0.36690 0.38161 0.38947 0.41324 0.42837 Eigenvalues --- 0.44574 0.48494 0.48644 0.49938 0.50353 Eigenvalues --- 0.51232 0.51415 0.52050 0.54504 0.56487 Eigenvalues --- 0.60763 0.61054 0.62268 0.65165 0.76940 Eigenvalues --- 0.77109 0.77168 0.79140 0.91941 0.92350 Eigenvalues --- 0.93479 0.94146 0.94724 0.95490 0.96776 Eigenvalues --- 0.97907 0.98932 0.99917 1.00064 1.00110 Eigenvalues --- 1.030461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.900 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.17067 -1.17067 Cosine: 0.900 > 0.500 Length: 1.111 GDIIS step was calculated using 2 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.16228767 RMS(Int)= 0.01056191 Iteration 2 RMS(Cart)= 0.02150210 RMS(Int)= 0.00032241 Iteration 3 RMS(Cart)= 0.00043493 RMS(Int)= 0.00015528 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00015528 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04104 0.00209 -0.00370 0.00323 -0.00047 3.04056 R2 3.08373 0.00219 -0.00300 0.00507 0.00206 3.08579 R3 3.03328 -0.00070 -0.00907 0.00010 -0.00897 3.02431 R4 2.77733 0.00086 -0.00042 0.00090 0.00048 2.77780 R5 3.09719 0.00019 -0.00668 0.00228 -0.00440 3.09279 R6 3.00755 0.00072 -0.00763 0.00115 -0.00648 3.00107 R7 3.05881 -0.00313 -0.01318 -0.00322 -0.01641 3.04240 R8 2.78015 0.00084 -0.00047 0.00080 0.00033 2.78048 R9 3.08281 -0.00126 -0.01049 -0.00174 -0.01223 3.07058 R10 3.03421 -0.00164 -0.01353 -0.00320 -0.01672 3.01748 R11 3.02167 0.00005 -0.00950 0.00059 -0.00891 3.01276 R12 2.79323 0.00158 0.00221 0.00247 0.00469 2.79792 R13 2.74643 -0.00085 -0.00641 0.00018 -0.00623 2.74021 R14 1.83881 0.00244 0.00103 0.00411 0.00513 1.84395 R15 1.83552 0.00198 -0.00080 0.00277 0.00197 1.83749 R16 1.83417 0.00193 -0.00097 0.00252 0.00156 1.83573 R17 1.83230 0.00195 -0.00143 0.00246 0.00103 1.83333 R18 2.68993 -0.00133 -0.00874 -0.00331 -0.01206 2.67788 R19 1.82779 -0.00038 -0.00044 -0.00154 -0.00198 1.82581 R20 2.67561 -0.00142 -0.00206 -0.00319 -0.00525 2.67036 R21 1.82721 0.00004 -0.00072 -0.00033 -0.00105 1.82616 R22 2.67936 -0.00079 -0.00225 -0.00252 -0.00475 2.67462 R23 2.70712 0.00035 0.00063 0.00132 0.00194 2.70906 R24 2.31377 -0.00224 -0.00268 -0.00259 -0.00526 2.30850 R25 2.30360 -0.00022 -0.00051 -0.00067 -0.00118 2.30242 R26 2.77943 -0.00058 -0.00258 -0.00039 -0.00297 2.77646 R27 2.64233 0.00230 0.00316 0.00354 0.00683 2.64916 R28 2.61429 0.00091 0.00053 0.00160 0.00214 2.61643 R29 2.60108 0.00239 0.00215 0.00356 0.00584 2.60692 R30 2.67096 0.00054 -0.00395 0.00122 -0.00272 2.66824 R31 1.91327 0.00153 0.00075 0.00224 0.00299 1.91626 R32 2.85579 -0.00040 -0.00277 -0.00142 -0.00419 2.85160 R33 2.06952 0.00004 -0.00072 -0.00029 -0.00101 2.06850 R34 2.06738 0.00013 0.00126 0.00023 0.00150 2.06888 R35 2.93605 0.00084 0.00693 0.00223 0.00918 2.94523 R36 2.06950 0.00011 0.00145 -0.00021 0.00124 2.07074 R37 2.90898 -0.00010 -0.00278 -0.00269 -0.00548 2.90350 R38 2.07534 0.00017 0.00187 0.00007 0.00194 2.07728 R39 2.92299 -0.00029 0.00409 0.00058 0.00464 2.92763 R40 2.06303 0.00042 0.00352 0.00086 0.00438 2.06742 R41 2.06399 0.00013 -0.00227 -0.00008 -0.00235 2.06164 R42 2.74259 0.00236 0.00213 0.00447 0.00646 2.74905 R43 2.55113 -0.00041 -0.00146 -0.00125 -0.00285 2.54828 R44 2.04574 0.00137 0.00028 0.00255 0.00283 2.04856 R45 2.04047 0.00132 0.00074 0.00248 0.00322 2.04369 A1 1.75680 -0.00038 -0.00553 -0.00419 -0.00971 1.74709 A2 1.78435 -0.00064 0.00524 -0.00434 0.00090 1.78525 A3 2.02645 0.00049 0.00239 0.00315 0.00556 2.03201 A4 1.82925 0.00032 0.00187 0.00008 0.00196 1.83121 A5 1.95865 -0.00022 0.00653 -0.00095 0.00559 1.96424 A6 2.07086 0.00030 -0.01010 0.00461 -0.00549 2.06538 A7 1.75822 -0.00061 -0.00440 -0.00829 -0.01269 1.74553 A8 1.82627 -0.00007 -0.00251 0.00153 -0.00098 1.82528 A9 1.95243 0.00032 0.00653 0.00422 0.01075 1.96318 A10 1.77593 0.00003 0.00273 0.00062 0.00334 1.77927 A11 2.07531 -0.00006 -0.00154 -0.00054 -0.00207 2.07324 A12 2.03877 0.00026 -0.00164 0.00127 -0.00038 2.03839 A13 1.77496 -0.00058 0.00516 -0.00626 -0.00111 1.77385 A14 1.78310 -0.00012 0.00237 0.00323 0.00561 1.78871 A15 1.98694 0.00011 -0.00156 0.00009 -0.00147 1.98547 A16 1.78866 -0.00018 -0.00084 0.00024 -0.00060 1.78805 A17 2.03606 0.00028 0.00067 0.00039 0.00104 2.03710 A18 2.05450 0.00031 -0.00438 0.00165 -0.00273 2.05177 A19 2.25080 0.00319 -0.00830 0.00075 -0.00755 2.24325 A20 2.18775 0.00395 -0.00680 0.00341 -0.00339 2.18436 A21 2.06351 0.00108 0.00354 -0.00206 0.00149 2.06499 A22 1.96411 -0.00024 -0.00588 -0.00321 -0.00910 1.95501 A23 1.95615 0.00026 0.00288 -0.00113 0.00176 1.95790 A24 1.94185 0.00036 0.00353 -0.00038 0.00315 1.94500 A25 1.94633 0.00019 0.00409 -0.00231 0.00178 1.94811 A26 1.89144 0.00070 0.00654 0.00559 0.01213 1.90357 A27 1.88709 0.00014 0.00344 0.00263 0.00608 1.89317 A28 1.92276 0.00028 0.00106 0.00126 0.00220 1.92496 A29 2.09253 -0.00032 -0.00918 0.00023 -0.00912 2.08341 A30 2.07321 0.00020 0.00840 0.00078 0.00904 2.08225 A31 2.10157 0.00016 0.00120 0.00080 0.00223 2.10379 A32 2.24660 0.00032 -0.00057 0.00204 0.00165 2.24825 A33 2.00931 -0.00027 0.00028 -0.00193 -0.00181 2.00750 A34 2.02726 -0.00004 0.00028 -0.00015 -0.00003 2.02723 A35 1.90410 -0.00015 0.00192 -0.00043 0.00149 1.90559 A36 1.90061 0.00009 0.00149 0.00234 0.00382 1.90444 A37 1.90366 0.00004 0.00071 -0.00185 -0.00115 1.90251 A38 1.90475 0.00008 -0.00076 0.00198 0.00121 1.90596 A39 1.92199 0.00004 -0.00244 -0.00188 -0.00432 1.91767 A40 1.92843 -0.00011 -0.00084 -0.00011 -0.00095 1.92748 A41 1.90519 0.00032 0.01458 0.00097 0.01557 1.92076 A42 1.88407 -0.00023 -0.00234 -0.00369 -0.00604 1.87803 A43 1.91972 0.00005 -0.01023 0.00414 -0.00606 1.91366 A44 2.05465 -0.00022 -0.00636 -0.00211 -0.00842 2.04623 A45 1.83498 -0.00016 -0.00079 -0.00216 -0.00292 1.83206 A46 1.86235 0.00026 0.00398 0.00353 0.00747 1.86983 A47 1.91698 -0.00019 0.00331 0.00080 0.00417 1.92115 A48 1.84006 -0.00015 -0.00122 -0.00378 -0.00509 1.83496 A49 1.92944 0.00006 0.00004 -0.00117 -0.00114 1.92830 A50 1.95830 0.00042 0.00316 0.00218 0.00534 1.96365 A51 1.91612 -0.00017 -0.00104 -0.00165 -0.00271 1.91341 A52 1.90188 0.00002 -0.00427 0.00357 -0.00067 1.90121 A53 1.89360 0.00008 -0.00270 -0.00428 -0.00697 1.88663 A54 1.91026 -0.00030 0.00152 -0.00227 -0.00076 1.90950 A55 1.94883 0.00015 -0.00271 0.00275 0.00001 1.94884 A56 1.79811 0.00002 -0.00253 0.00065 -0.00195 1.79616 A57 1.96243 -0.00021 0.00133 -0.00110 0.00024 1.96268 A58 1.94414 0.00024 0.00504 0.00381 0.00888 1.95302 A59 1.94878 0.00015 -0.00462 -0.00479 -0.00933 1.93945 A60 1.98236 -0.00012 0.00967 0.00702 0.01671 1.99906 A61 1.95185 0.00022 0.00941 0.00479 0.01414 1.96599 A62 1.78630 0.00005 -0.00209 -0.00187 -0.00406 1.78224 A63 1.91112 -0.00027 -0.00629 -0.00438 -0.01072 1.90040 A64 1.87498 -0.00007 -0.00761 -0.00158 -0.00939 1.86559 A65 2.14940 0.00013 0.00273 0.00008 0.00135 2.15075 A66 2.13574 0.00063 -0.00038 0.00215 0.00033 2.13607 A67 1.99785 -0.00075 -0.00172 -0.00208 -0.00465 1.99320 A68 2.10053 0.00037 0.00136 0.00115 0.00250 2.10303 A69 2.21821 -0.00005 -0.00252 0.00025 -0.00227 2.21593 A70 1.96444 -0.00032 0.00117 -0.00135 -0.00026 1.96418 A71 2.15975 0.00029 -0.00231 0.00102 -0.00131 2.15844 A72 2.00139 -0.00061 -0.00467 -0.00300 -0.00766 1.99372 A73 2.12201 0.00032 0.00700 0.00198 0.00898 2.13099 A74 2.09356 0.00032 0.00105 0.00040 0.00127 2.09482 A75 2.07079 -0.00046 -0.00280 -0.00234 -0.00507 2.06572 A76 2.11884 0.00014 0.00179 0.00193 0.00380 2.12264 D1 2.96794 0.00129 0.04633 0.05677 0.10310 3.07104 D2 1.08518 0.00123 0.04452 0.05906 0.10359 1.18877 D3 -1.19669 0.00101 0.05179 0.05435 0.10613 -1.09055 D4 -1.69097 0.00107 -0.06946 -0.07099 -0.14046 -1.83142 D5 0.15615 0.00036 -0.06516 -0.07699 -0.14216 0.01399 D6 2.42634 0.00083 -0.07218 -0.07167 -0.14384 2.28250 D7 2.94664 -0.00044 -0.00140 -0.00973 -0.01113 2.93551 D8 1.12000 0.00009 0.00227 -0.00382 -0.00156 1.11845 D9 -1.08214 -0.00011 -0.00085 -0.00596 -0.00681 -1.08895 D10 -1.51353 -0.00046 -0.07865 -0.08136 -0.16004 -1.67357 D11 0.32424 -0.00065 -0.07783 -0.08297 -0.16080 0.16344 D12 2.54752 -0.00017 -0.07750 -0.07762 -0.15508 2.39244 D13 -3.13688 0.00059 0.07235 0.07141 0.14375 -2.99313 D14 1.26854 0.00082 0.07550 0.07194 0.14745 1.41599 D15 -0.99832 0.00049 0.07641 0.07007 0.14650 -0.85182 D16 1.33630 0.00047 0.04085 0.03929 0.08014 1.41644 D17 -3.12233 -0.00019 0.03632 0.03103 0.06735 -3.05499 D18 -0.83288 -0.00007 0.03542 0.03175 0.06717 -0.76571 D19 3.01788 0.00255 0.07252 0.08607 0.15859 -3.10671 D20 1.17325 0.00293 0.07132 0.08669 0.15801 1.33125 D21 -1.06044 0.00255 0.07605 0.08221 0.15826 -0.90218 D22 1.52240 0.00004 0.04051 0.03502 0.07552 1.59792 D23 -2.92051 -0.00029 0.04427 0.03671 0.08098 -2.83952 D24 -0.64986 0.00017 0.03823 0.03937 0.07759 -0.57227 D25 -2.67852 0.00019 0.05650 0.05199 0.10849 -2.57003 D26 1.77069 0.00089 0.05058 0.05765 0.10823 1.87893 D27 -0.48857 0.00044 0.05357 0.05575 0.10932 -0.37926 D28 2.99863 0.00011 -0.00242 -0.00374 -0.00615 2.99248 D29 0.92130 0.00004 -0.00349 -0.00724 -0.01074 0.91056 D30 -1.18449 0.00010 -0.00380 -0.00741 -0.01120 -1.19570 D31 1.89141 0.00038 0.07726 0.10530 0.18260 2.07400 D32 -2.44182 0.00030 0.07367 0.10273 0.17638 -2.26544 D33 -0.28093 0.00050 0.07934 0.10788 0.18721 -0.09372 D34 -2.07933 -0.00027 -0.12032 -0.13956 -0.25989 -2.33922 D35 2.19481 -0.00036 -0.12083 -0.13850 -0.25914 1.93566 D36 0.06902 -0.00035 -0.12498 -0.14527 -0.27044 -0.20142 D37 -2.40826 -0.00008 -0.00200 -0.00780 -0.00979 -2.41806 D38 -0.15564 -0.00029 -0.00156 -0.01241 -0.01393 -0.16957 D39 1.87007 -0.00009 -0.00369 -0.00804 -0.01166 1.85841 D40 2.58615 0.00054 0.01320 0.01612 0.02935 2.61550 D41 0.47286 0.00023 0.00837 0.01531 0.02373 0.49659 D42 -1.57997 0.00025 0.01410 0.01383 0.02797 -1.55200 D43 1.25832 -0.00006 -0.00776 0.00015 -0.00764 1.25068 D44 -0.89620 0.00014 -0.01226 0.00595 -0.00628 -0.90248 D45 -2.96599 0.00006 -0.01296 0.00430 -0.00865 -2.97464 D46 -1.69356 -0.00030 -0.01040 -0.01063 -0.02107 -1.71463 D47 2.43510 -0.00009 -0.01490 -0.00483 -0.01970 2.41540 D48 0.36531 -0.00017 -0.01560 -0.00648 -0.02208 0.34323 D49 0.13589 -0.00002 0.03756 -0.00667 0.03099 0.16688 D50 -3.02631 -0.00009 -0.03362 0.00150 -0.03202 -3.05833 D51 3.08466 0.00022 0.04101 0.00429 0.04531 3.12997 D52 -0.07755 0.00015 -0.03018 0.01246 -0.01769 -0.09524 D53 3.02295 0.00010 0.01032 0.00414 0.01458 3.03753 D54 -0.12832 0.00010 0.01223 0.00343 0.01574 -0.11258 D55 0.07208 -0.00008 0.00884 -0.00663 0.00225 0.07432 D56 -3.07919 -0.00008 0.01075 -0.00734 0.00340 -3.07579 D57 -3.12124 -0.00011 -0.03663 0.00232 -0.03418 3.12776 D58 0.04078 -0.00003 0.03401 -0.00575 0.02822 0.06900 D59 0.01361 -0.00029 -0.04579 -0.00424 -0.04994 -0.03633 D60 -3.10755 -0.00021 0.02485 -0.01231 0.01246 -3.09509 D61 -3.13930 -0.00003 -0.01225 0.00570 -0.00657 3.13732 D62 0.00671 -0.00015 -0.01359 -0.00659 -0.02022 -0.01351 D63 0.00910 0.00016 -0.00301 0.01233 0.00934 0.01844 D64 -3.12808 0.00004 -0.00435 0.00003 -0.00431 -3.13240 D65 1.26586 -0.00009 0.01465 -0.04034 -0.02567 1.24019 D66 -2.97678 -0.00013 0.01717 -0.04318 -0.02603 -3.00281 D67 -0.85918 0.00007 0.01314 -0.03833 -0.02520 -0.88438 D68 -2.94257 -0.00002 0.01714 -0.03660 -0.01945 -2.96202 D69 -0.90202 -0.00006 0.01966 -0.03945 -0.01980 -0.92183 D70 1.21557 0.00014 0.01562 -0.03460 -0.01897 1.19660 D71 -0.82289 -0.00007 0.01407 -0.03665 -0.02257 -0.84546 D72 1.21765 -0.00012 0.01659 -0.03950 -0.02292 1.19473 D73 -2.94794 0.00008 0.01256 -0.03465 -0.02209 -2.97003 D74 1.80380 -0.00007 -0.00531 0.00059 -0.00474 1.79907 D75 -0.22010 0.00023 -0.00467 0.00465 -0.00005 -0.22015 D76 -2.31514 0.00003 -0.00983 0.00026 -0.00958 -2.32472 D77 -2.31425 0.00001 0.00770 -0.00281 0.00490 -2.30935 D78 1.94503 0.00030 0.00833 0.00125 0.00959 1.95462 D79 -0.15001 0.00011 0.00318 -0.00314 0.00006 -0.14995 D80 -0.25904 -0.00014 0.00576 -0.00423 0.00154 -0.25750 D81 -2.28295 0.00015 0.00640 -0.00017 0.00623 -2.27671 D82 1.90520 -0.00004 0.00125 -0.00456 -0.00330 1.90190 D83 -2.71290 0.00002 -0.01838 -0.01542 -0.03376 -2.74666 D84 -0.58641 -0.00002 -0.01048 -0.01062 -0.02107 -0.60748 D85 1.39893 -0.00018 -0.02266 -0.01505 -0.03771 1.36123 D86 1.48417 0.00011 -0.02336 -0.01522 -0.03855 1.44562 D87 -2.67252 0.00007 -0.01546 -0.01042 -0.02586 -2.69838 D88 -0.68718 -0.00009 -0.02763 -0.01485 -0.04249 -0.72968 D89 -0.64158 0.00002 -0.02116 -0.01704 -0.03817 -0.67975 D90 1.48492 -0.00002 -0.01325 -0.01224 -0.02549 1.45943 D91 -2.81292 -0.00018 -0.02543 -0.01667 -0.04212 -2.85504 D92 0.56801 0.00010 0.01070 0.00661 0.01734 0.58536 D93 -1.53535 -0.00005 0.01265 0.00999 0.02267 -1.51268 D94 2.73602 0.00026 0.02366 0.01634 0.03998 2.77600 D95 2.57998 0.00008 0.00701 0.00109 0.00811 2.58808 D96 0.47661 -0.00008 0.00895 0.00446 0.01343 0.49004 D97 -1.53520 0.00023 0.01997 0.01082 0.03074 -1.50446 D98 -1.59563 -0.00004 0.00961 0.00209 0.01171 -1.58392 D99 2.58419 -0.00019 0.01156 0.00546 0.01704 2.60122 D100 0.57238 0.00011 0.02257 0.01182 0.03434 0.60672 D101 3.12773 0.00003 -0.01272 -0.00067 -0.01341 3.11432 D102 -0.01561 -0.00005 -0.00541 -0.00663 -0.01203 -0.02764 D103 -0.01864 0.00016 -0.01125 0.01263 0.00133 -0.01730 D104 3.12121 0.00008 -0.00395 0.00668 0.00271 3.12391 D105 -0.01961 -0.00007 0.01338 -0.00690 0.00651 -0.01310 D106 3.12378 0.00002 0.00589 -0.00078 0.00510 3.12888 D107 3.13230 -0.00006 0.01142 -0.00612 0.00536 3.13766 D108 -0.00749 0.00002 0.00393 0.00001 0.00395 -0.00354 Item Value Threshold Converged? Maximum Force 0.003948 0.002500 NO RMS Force 0.000805 0.001667 YES Maximum Displacement 0.778831 0.010000 NO RMS Displacement 0.170544 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.923710 0.000000 3 P 2.891741 5.208071 0.000000 4 O 1.608997 1.636632 3.672217 0.000000 5 O 1.632929 4.101993 1.624880 2.485336 0.000000 6 O 3.595994 1.588099 5.291575 2.470693 4.625946 7 O 1.600395 3.377429 2.988600 2.499232 2.563878 8 O 3.067414 1.609969 5.768289 2.568510 4.613978 9 O 4.091138 6.333668 1.596783 4.725829 2.497281 10 O 3.418479 4.861146 1.594284 3.539128 2.510393 11 O 8.556908 6.888644 9.036001 7.607584 9.163024 12 O 7.916116 5.536666 9.012540 6.626062 8.683813 13 O 5.855519 4.456093 6.896895 5.185015 6.790437 14 O 1.469950 3.548310 3.971624 2.618158 2.582177 15 O 4.023515 1.471364 6.195374 2.585563 4.974571 16 O 3.372175 5.905417 1.480594 4.510966 2.602104 17 O 8.219796 6.332155 9.803470 7.539985 9.460186 18 O 10.121210 9.361257 11.369053 10.137377 11.342193 19 N 7.801332 6.585318 8.784196 7.366251 8.812312 20 N 8.900711 7.636329 10.322536 8.607175 10.153867 21 C 5.000236 2.609463 6.692826 3.853902 6.075649 22 C 7.218333 5.847041 8.036012 6.579347 8.084914 23 C 5.850602 3.900280 7.012154 4.822312 6.730378 24 C 8.092224 6.269565 8.978205 7.187036 8.929168 25 C 7.325826 5.121319 8.534698 6.227862 8.238543 26 C 8.178207 6.681724 9.554225 7.696074 9.370440 27 C 9.281759 8.422891 10.462181 9.197117 10.457900 28 C 8.120056 7.371230 8.823292 7.929359 9.042620 29 C 8.832908 8.228256 9.642839 8.799225 9.838129 30 H 2.164278 4.331970 2.897667 3.376938 2.784976 31 H 3.273011 2.172429 6.126477 2.930639 4.801954 32 H 4.071864 5.422394 2.150028 4.247346 3.322786 33 H 4.487361 6.978237 2.151134 5.350370 2.936810 34 H 9.513303 7.823706 9.949919 8.571747 10.116537 35 H 8.487781 5.923702 9.780334 7.157990 9.340207 36 H 9.375457 7.964259 11.003718 9.052292 10.715224 37 H 5.506501 2.795259 7.226184 4.148667 6.498723 38 H 5.250368 2.918671 7.226209 4.301333 6.528059 39 H 7.439149 6.389341 7.854907 6.890995 8.121893 40 H 5.807287 4.070219 6.578494 4.713196 6.435685 41 H 8.998260 7.089274 10.000161 8.113308 9.917247 42 H 7.540845 5.194857 9.056851 6.484546 8.622617 43 H 7.984997 7.462938 8.336159 7.831416 8.732064 44 H 9.280094 8.968142 9.872692 9.393986 10.199427 6 7 8 9 10 6 O 0.000000 7 O 3.367927 0.000000 8 O 2.484435 3.297008 0.000000 9 O 6.562052 4.525440 7.038857 0.000000 10 O 4.583757 3.272090 5.738712 2.487755 0.000000 11 O 5.367069 7.702524 7.553050 10.200105 7.719115 12 O 4.364409 7.510404 6.351746 10.104514 7.792307 13 O 2.937586 4.863973 4.704909 8.312462 5.966021 14 O 4.566621 2.637291 3.172675 4.955510 4.792391 15 O 2.633918 4.765880 2.625332 7.084776 5.785932 16 O 5.863705 2.933949 6.124877 2.620628 2.630210 17 O 5.199807 7.326071 6.068004 11.272198 9.028785 18 O 8.331507 8.803270 8.577964 12.952447 10.969119 19 N 5.183652 6.586807 6.452287 10.268540 7.954351 20 N 6.529287 7.732790 7.054670 11.880246 9.736175 21 C 1.450054 4.666857 3.209042 7.960923 5.867020 22 C 4.319500 6.129381 6.064002 9.430950 7.020472 23 C 2.411981 5.210114 4.522851 8.292173 5.959074 24 C 4.787250 7.214394 6.691179 10.270731 7.823979 25 C 3.790062 6.710051 5.657015 9.782981 7.428587 26 C 5.459393 7.087846 6.338768 11.067296 8.825032 27 C 7.294213 7.961224 7.784163 12.032858 9.956881 28 C 5.990776 6.732386 7.144923 10.322631 8.087755 29 C 6.969793 7.403360 7.770059 11.179581 9.068542 30 H 4.311126 0.975775 4.102299 4.424642 3.503104 31 H 3.365804 3.824064 0.972359 7.287438 6.278967 32 H 4.891952 3.557029 6.219645 3.060859 0.970156 33 H 7.295073 4.940264 7.530310 0.971426 3.346417 34 H 6.311558 8.627079 8.450358 11.101739 8.617921 35 H 4.911316 8.159069 6.648721 10.872074 8.613801 36 H 6.986487 8.303736 7.274447 12.564853 10.467280 37 H 2.083366 5.438720 3.645063 8.359129 6.351583 38 H 2.082126 4.841570 2.942758 8.578564 6.572943 39 H 4.819157 6.259736 6.712228 9.200398 6.763667 40 H 2.587487 5.235925 4.995112 7.740871 5.354565 41 H 5.671653 8.097144 7.370186 11.323594 8.885826 42 H 4.037185 6.953286 5.473449 10.363454 8.083836 43 H 6.022606 6.551606 7.399038 9.780109 7.529562 44 H 7.728764 7.776162 8.485794 11.389220 9.369737 11 12 13 14 15 11 O 0.000000 12 O 2.714920 0.000000 13 O 3.216493 3.588361 0.000000 14 O 9.733630 8.913883 6.872001 0.000000 15 O 7.394271 5.565139 5.408570 4.445860 0.000000 16 O 9.376060 9.633904 7.041513 4.234684 7.085945 17 O 4.287194 4.245334 3.156780 8.866794 6.968111 18 O 7.519992 8.550722 6.080891 10.558970 10.420795 19 N 3.609046 4.818725 2.363860 8.669501 7.545177 20 N 5.641331 6.332265 4.230977 9.453612 8.548683 21 C 4.512524 3.178694 2.411889 5.845982 3.167195 22 C 2.410222 3.668066 1.415347 8.246832 6.715540 23 C 3.049166 2.433588 1.433573 6.886654 4.528670 24 C 1.417071 2.493050 2.401355 9.129106 6.831170 25 C 2.422215 1.413092 2.359256 8.285837 5.477129 26 C 4.384692 4.971790 3.036204 8.864653 7.525222 27 C 6.336997 7.421873 4.908390 9.839278 9.478960 28 C 4.486436 6.070924 3.257917 8.989533 8.480664 29 C 5.746492 7.227657 4.412644 9.552801 9.377441 30 H 8.342326 8.357741 5.503910 2.916119 5.708008 31 H 8.481163 7.137222 5.667573 2.957953 2.793138 32 H 7.393667 7.803986 5.777373 5.455347 6.439029 33 H 11.051813 10.981947 9.040094 5.122877 7.755395 34 H 0.966176 3.283882 4.053213 10.681814 8.291926 35 H 3.439810 0.966361 4.267651 9.382706 5.788354 36 H 6.316723 6.702357 4.932663 9.811123 8.780285 37 H 4.808808 2.872131 3.345929 6.296402 2.802233 38 H 4.989517 3.731454 2.581860 5.884711 3.540829 39 H 2.360578 4.251804 2.060766 8.575282 7.320393 40 H 2.938045 2.541243 2.089585 6.993368 4.634179 41 H 2.085533 3.031455 3.238970 9.957648 7.600589 42 H 3.308180 2.091431 2.740695 8.340793 5.507490 43 H 4.325878 6.202970 3.338788 8.975583 8.611616 44 H 6.520391 8.179066 5.245080 9.995039 10.187552 16 17 18 19 20 16 O 0.000000 17 O 9.836493 0.000000 18 O 10.790939 4.564530 0.000000 19 N 8.630822 2.309650 4.061159 0.000000 20 N 10.023647 2.280525 2.285634 2.335380 0.000000 21 C 7.210296 4.058481 7.758216 4.474573 5.731750 22 C 8.093884 2.810324 5.526087 1.469238 3.695823 23 C 7.442524 3.591766 7.271773 3.511829 5.228373 24 C 9.234210 2.881303 6.451536 2.585340 4.411301 25 C 8.965264 2.999105 7.196651 3.479397 4.994594 26 C 9.424161 1.221607 3.591000 1.401876 1.379525 27 C 9.978245 3.614442 1.218389 2.846061 1.411973 28 C 8.458838 3.550046 3.574202 1.384554 2.674293 29 C 9.120920 4.068400 2.394217 2.409486 2.384247 30 H 2.380033 7.925810 8.924992 7.013780 8.086750 31 H 6.503374 6.845956 9.259223 7.358553 7.804679 32 H 2.699827 8.891687 10.593431 7.597016 9.459038 33 H 2.721668 11.945894 13.392875 10.920810 12.438929 34 H 10.257031 4.617848 7.652248 3.987484 5.858234 35 H 10.414855 4.295693 8.768885 5.285945 6.504414 36 H 10.729323 2.465601 2.481186 3.241283 1.014042 37 H 7.909341 4.621422 8.639918 5.324768 6.523602 38 H 7.588349 3.458529 7.059652 4.216267 5.052827 39 H 7.862461 3.840445 5.915066 2.047224 4.380503 40 H 7.137423 4.600500 8.117752 4.210501 6.152851 41 H 10.198575 2.547349 6.080098 2.670840 4.040381 42 H 9.426672 2.282097 6.754524 3.476744 4.482822 43 H 7.961254 4.384447 4.507702 2.079476 3.755362 44 H 9.214139 5.149774 2.701243 3.390715 3.374406 21 22 23 24 25 21 C 0.000000 22 C 3.604221 0.000000 23 C 1.509000 2.337883 0.000000 24 C 3.742066 1.558549 2.399997 0.000000 25 C 2.532386 2.430703 1.536465 1.549235 0.000000 26 C 4.550265 2.478771 3.916868 3.090723 3.622810 27 C 6.698079 4.310154 6.113630 5.279979 6.060160 28 C 5.537214 2.463116 4.587222 3.749806 4.765816 29 C 6.535370 3.727068 5.751849 4.922334 5.883882 30 H 5.565366 6.675459 6.009416 7.873706 7.498602 31 H 4.062161 7.015575 5.439658 7.604824 6.512511 32 H 6.067523 6.692634 5.935274 7.573754 7.370982 33 H 8.717669 10.165420 9.094942 11.075999 10.604408 34 H 5.394266 3.040971 3.958288 1.958593 3.119022 35 H 3.611052 4.312977 3.144282 3.054543 1.948319 36 H 6.107795 4.496460 5.775355 5.015963 5.423979 37 H 1.094606 4.376796 2.135848 4.157755 2.710679 38 H 1.094802 3.694395 2.144516 3.955737 2.845914 39 H 4.337174 1.095790 2.977046 2.153153 3.223425 40 H 2.144749 2.846607 1.099248 2.818880 2.159858 41 H 4.510580 2.220004 3.331614 1.094030 2.204850 42 H 2.636482 2.844508 2.153147 2.138337 1.090973 43 H 5.733846 2.568467 4.659206 3.908395 4.998715 44 H 7.426744 4.587073 6.630108 5.835216 6.854597 26 27 28 29 30 26 C 0.000000 27 C 2.517666 0.000000 28 C 2.419655 2.428546 0.000000 29 C 2.847066 1.454734 1.348493 0.000000 30 H 7.564893 8.155004 6.976328 7.537410 0.000000 31 H 7.160633 8.537440 8.042900 8.600618 4.541961 32 H 8.580301 9.577801 7.605278 8.585784 3.665638 33 H 11.699332 12.528238 10.905271 11.684869 4.681299 34 H 4.698047 6.516905 4.786783 5.960599 9.241424 35 H 5.199913 7.699889 6.607366 7.673800 9.028805 36 H 2.028477 2.069801 3.688282 3.304452 8.684732 37 H 5.305893 7.589720 6.475609 7.493222 6.380895 38 H 4.001793 6.082509 5.297941 6.124111 5.683596 39 H 3.334155 4.708566 2.464923 3.811899 6.716226 40 H 4.839651 6.930537 5.135300 6.390806 6.031037 41 H 2.842004 4.985524 3.849639 4.835688 8.735197 42 H 3.187715 5.701084 4.846672 5.786961 7.741588 43 H 3.358246 3.431974 1.084053 2.132393 6.744848 44 H 3.928353 2.186396 2.125354 1.081474 7.781956 31 32 33 34 35 31 H 0.000000 32 H 6.846091 0.000000 33 H 7.701832 3.829005 0.000000 34 H 9.373457 8.251574 11.953326 0.000000 35 H 7.363684 8.675636 11.740047 3.842389 0.000000 36 H 7.944178 10.252506 13.112352 6.502983 6.736611 37 H 4.345288 6.646038 9.149890 5.644568 3.139096 38 H 3.760241 6.760154 9.265771 5.799372 3.983839 39 H 7.681133 6.303937 9.937244 2.930353 5.007600 40 H 5.897855 5.308858 8.598209 3.895246 3.419866 41 H 8.251540 8.625872 12.113409 2.140911 3.304066 42 H 6.267723 8.076696 11.143381 3.859960 2.149863 43 H 8.326398 6.953016 10.372682 4.653621 6.860527 44 H 9.301785 8.813464 11.838647 6.703548 8.672245 36 37 38 39 40 36 H 0.000000 37 H 6.811000 0.000000 38 H 5.310863 1.798227 0.000000 39 H 5.277113 5.108859 4.583946 0.000000 40 H 6.770005 2.523535 3.049166 3.124516 0.000000 41 H 4.534002 4.868607 4.526978 2.844920 3.870807 42 H 4.737250 2.798057 2.534043 3.830989 3.041591 43 H 4.768848 6.677300 5.684327 2.105494 4.984275 44 H 4.216914 8.418341 7.054449 4.476092 7.181873 41 42 43 44 41 H 0.000000 42 H 2.356129 0.000000 43 H 4.204882 5.299237 0.000000 44 H 5.786979 6.823452 2.491479 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.648361 0.374278 -1.106051 2 15 0 1.719872 -1.803244 -1.401694 3 15 0 4.777397 1.385260 1.356744 4 8 0 3.022959 -1.063242 -0.743724 5 8 0 4.828697 0.464800 0.018702 6 8 0 0.605315 -1.386264 -0.350053 7 8 0 2.512782 1.378743 -0.593439 8 8 0 1.335771 -0.892999 -2.672884 9 8 0 6.206822 1.091264 2.004836 10 8 0 3.794580 0.561714 2.304152 11 8 0 -3.553748 -1.688117 3.028780 12 8 0 -2.685362 -3.667684 1.386217 13 8 0 -1.892052 -0.238666 0.687053 14 8 0 4.159863 0.539101 -2.474244 15 8 0 1.954017 -3.233332 -1.656525 16 8 0 4.445309 2.803748 1.092610 17 8 0 -4.502196 -0.687695 -1.030732 18 8 0 -5.926863 3.583512 -1.780435 19 7 0 -3.956533 0.904654 0.550774 20 7 0 -5.181747 1.464656 -1.356908 21 6 0 -0.704560 -1.999059 -0.456664 22 6 0 -3.133427 -0.027472 1.333268 23 6 0 -1.527399 -1.623598 0.751246 24 6 0 -3.744282 -1.426075 1.649243 25 6 0 -2.859456 -2.386604 0.815818 26 6 0 -4.517072 0.476427 -0.660702 27 6 0 -5.300409 2.837461 -1.048700 28 6 0 -3.992830 2.241546 0.909094 29 6 0 -4.622403 3.191813 0.188634 30 1 0 2.823350 2.303608 -0.575823 31 1 0 1.890649 -1.090187 -3.446647 32 1 0 3.272474 1.148257 2.873866 33 1 0 6.871473 1.733102 1.704919 34 1 0 -4.415915 -1.791544 3.452414 35 1 0 -3.155314 -4.312168 0.840653 36 1 0 -5.628216 1.158912 -2.214501 37 1 0 -0.589660 -3.087108 -0.489976 38 1 0 -1.193930 -1.638289 -1.367133 39 1 0 -2.968544 0.476848 2.292034 40 1 0 -0.954322 -1.828452 1.666650 41 1 0 -4.799065 -1.494756 1.367081 42 1 0 -3.291746 -2.427676 -0.185013 43 1 0 -3.474298 2.468622 1.833611 44 1 0 -4.639545 4.225562 0.505894 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1892472 0.0638501 0.0593637 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3710.4339894772 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.14582505 A.U. after 16 cycles Convg = 0.5484D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003605125 RMS 0.000942015 Step number 13 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.40D+00 RLast= 8.51D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00110 0.00244 0.00469 0.00671 0.01305 Eigenvalues --- 0.01395 0.02019 0.02071 0.02458 0.02496 Eigenvalues --- 0.02598 0.02643 0.02671 0.02768 0.02787 Eigenvalues --- 0.02819 0.03071 0.03181 0.03675 0.04341 Eigenvalues --- 0.04874 0.05180 0.05246 0.05311 0.05385 Eigenvalues --- 0.05395 0.05453 0.05480 0.05504 0.05547 Eigenvalues --- 0.05589 0.05671 0.05830 0.05978 0.06148 Eigenvalues --- 0.06543 0.06962 0.07902 0.08723 0.10029 Eigenvalues --- 0.11630 0.13197 0.13559 0.13671 0.13862 Eigenvalues --- 0.13988 0.14665 0.14715 0.14969 0.15465 Eigenvalues --- 0.15794 0.15991 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16033 0.16106 0.16122 0.16366 Eigenvalues --- 0.16418 0.17510 0.18904 0.19706 0.20820 Eigenvalues --- 0.21357 0.21525 0.21666 0.21753 0.21900 Eigenvalues --- 0.22113 0.22330 0.22398 0.23011 0.23495 Eigenvalues --- 0.24477 0.24672 0.25003 0.25022 0.25212 Eigenvalues --- 0.25946 0.27141 0.27645 0.28008 0.33614 Eigenvalues --- 0.33873 0.34160 0.34301 0.34315 0.34955 Eigenvalues --- 0.36818 0.38173 0.38906 0.41423 0.43065 Eigenvalues --- 0.46239 0.48490 0.48604 0.49985 0.50738 Eigenvalues --- 0.51238 0.51413 0.53808 0.55576 0.56444 Eigenvalues --- 0.60780 0.61106 0.62886 0.66327 0.76945 Eigenvalues --- 0.77108 0.77167 0.79730 0.91884 0.92612 Eigenvalues --- 0.93439 0.94465 0.94935 0.95697 0.96854 Eigenvalues --- 0.97962 0.98981 0.99982 1.00106 1.00220 Eigenvalues --- 1.028401000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.945 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.67261 -0.67261 Cosine: 0.945 > 0.500 Length: 1.058 GDIIS step was calculated using 2 of the last 13 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.756 Iteration 1 RMS(Cart)= 0.24572341 RMS(Int)= 0.01758143 Iteration 2 RMS(Cart)= 0.03223763 RMS(Int)= 0.00079086 Iteration 3 RMS(Cart)= 0.00107468 RMS(Int)= 0.00006409 Iteration 4 RMS(Cart)= 0.00000158 RMS(Int)= 0.00006408 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006408 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04056 0.00160 -0.00024 0.00134 0.00110 3.04167 R2 3.08579 0.00240 0.00105 0.00401 0.00506 3.09085 R3 3.02431 0.00230 -0.00456 -0.00057 -0.00513 3.01918 R4 2.77780 0.00109 0.00024 0.00075 0.00099 2.77879 R5 3.09279 0.00249 -0.00224 0.00201 -0.00023 3.09256 R6 3.00107 0.00330 -0.00330 0.00074 -0.00255 2.99852 R7 3.04240 0.00185 -0.00835 -0.00331 -0.01165 3.03075 R8 2.78048 0.00114 0.00017 0.00081 0.00098 2.78145 R9 3.07058 0.00137 -0.00622 -0.00284 -0.00906 3.06152 R10 3.01748 0.00359 -0.00851 -0.00315 -0.01165 3.00583 R11 3.01276 0.00361 -0.00453 0.00022 -0.00431 3.00845 R12 2.79792 0.00073 0.00238 0.00254 0.00492 2.80284 R13 2.74021 0.00073 -0.00317 0.00014 -0.00303 2.73718 R14 1.84395 0.00124 0.00261 0.00303 0.00564 1.84958 R15 1.83749 0.00107 0.00100 0.00124 0.00224 1.83974 R16 1.83573 0.00087 0.00079 0.00072 0.00151 1.83724 R17 1.83333 0.00121 0.00052 0.00091 0.00143 1.83476 R18 2.67788 0.00334 -0.00613 0.00159 -0.00454 2.67333 R19 1.82581 -0.00019 -0.00101 -0.00083 -0.00183 1.82397 R20 2.67036 -0.00126 -0.00267 -0.00254 -0.00521 2.66514 R21 1.82616 0.00078 -0.00054 0.00080 0.00027 1.82642 R22 2.67462 0.00058 -0.00241 -0.00084 -0.00323 2.67139 R23 2.70906 -0.00040 0.00099 -0.00031 0.00067 2.70973 R24 2.30850 0.00066 -0.00268 -0.00056 -0.00324 2.30526 R25 2.30242 0.00062 -0.00060 -0.00016 -0.00076 2.30166 R26 2.77646 0.00041 -0.00151 -0.00009 -0.00160 2.77486 R27 2.64916 0.00082 0.00348 0.00164 0.00517 2.65433 R28 2.61643 0.00027 0.00109 0.00054 0.00163 2.61806 R29 2.60692 0.00074 0.00297 0.00196 0.00497 2.61190 R30 2.66824 0.00081 -0.00138 -0.00002 -0.00140 2.66684 R31 1.91626 0.00022 0.00152 0.00067 0.00219 1.91845 R32 2.85160 0.00044 -0.00213 -0.00050 -0.00263 2.84896 R33 2.06850 -0.00006 -0.00051 -0.00095 -0.00146 2.06704 R34 2.06888 0.00006 0.00076 0.00071 0.00147 2.07035 R35 2.94523 -0.00126 0.00467 -0.00197 0.00272 2.94795 R36 2.07074 -0.00023 0.00063 -0.00003 0.00060 2.07134 R37 2.90350 -0.00021 -0.00279 -0.00329 -0.00609 2.89741 R38 2.07728 -0.00015 0.00098 0.00042 0.00140 2.07868 R39 2.92763 0.00044 0.00236 0.00548 0.00781 2.93544 R40 2.06742 -0.00118 0.00223 -0.00031 0.00192 2.06934 R41 2.06164 0.00130 -0.00120 0.00173 0.00053 2.06218 R42 2.74905 0.00025 0.00328 0.00169 0.00492 2.75397 R43 2.54828 0.00047 -0.00145 -0.00007 -0.00156 2.54672 R44 2.04856 0.00034 0.00144 0.00062 0.00205 2.05062 R45 2.04369 0.00013 0.00164 0.00060 0.00224 2.04592 A1 1.74709 0.00036 -0.00494 -0.00293 -0.00787 1.73922 A2 1.78525 -0.00090 0.00046 -0.00155 -0.00110 1.78415 A3 2.03201 -0.00009 0.00283 0.00136 0.00419 2.03620 A4 1.83121 -0.00033 0.00100 -0.00281 -0.00183 1.82938 A5 1.96424 -0.00055 0.00284 0.00192 0.00478 1.96902 A6 2.06538 0.00133 -0.00279 0.00265 -0.00014 2.06523 A7 1.74553 -0.00013 -0.00645 -0.00588 -0.01233 1.73320 A8 1.82528 -0.00018 -0.00050 -0.00230 -0.00280 1.82248 A9 1.96318 0.00018 0.00547 0.00632 0.01178 1.97496 A10 1.77927 0.00034 0.00170 0.00343 0.00512 1.78439 A11 2.07324 -0.00023 -0.00105 -0.00112 -0.00214 2.07110 A12 2.03839 0.00001 -0.00019 -0.00145 -0.00166 2.03673 A13 1.77385 -0.00039 -0.00056 0.00077 0.00020 1.77405 A14 1.78871 0.00007 0.00285 0.00491 0.00777 1.79648 A15 1.98547 -0.00001 -0.00075 -0.00134 -0.00207 1.98340 A16 1.78805 0.00029 -0.00031 0.00059 0.00028 1.78833 A17 2.03710 0.00028 0.00053 0.00152 0.00204 2.03914 A18 2.05177 -0.00027 -0.00139 -0.00525 -0.00664 2.04513 A19 2.24325 0.00228 -0.00384 -0.00694 -0.01079 2.23246 A20 2.18436 0.00264 -0.00172 -0.00612 -0.00784 2.17652 A21 2.06499 0.00117 0.00076 0.00076 0.00152 2.06651 A22 1.95501 0.00053 -0.00463 -0.00256 -0.00718 1.94783 A23 1.95790 0.00010 0.00089 -0.00160 -0.00070 1.95720 A24 1.94500 0.00021 0.00160 -0.00052 0.00109 1.94609 A25 1.94811 -0.00019 0.00090 -0.00253 -0.00162 1.94649 A26 1.90357 -0.00007 0.00617 0.00274 0.00891 1.91248 A27 1.89317 -0.00072 0.00309 -0.00092 0.00217 1.89534 A28 1.92496 -0.00076 0.00112 -0.00055 0.00038 1.92534 A29 2.08341 0.00340 -0.00464 0.00182 -0.00293 2.08048 A30 2.08225 -0.00272 0.00460 -0.00042 0.00409 2.08633 A31 2.10379 -0.00066 0.00113 -0.00020 0.00100 2.10480 A32 2.24825 0.00022 0.00084 0.00054 0.00144 2.24969 A33 2.00750 -0.00014 -0.00092 -0.00059 -0.00159 2.00591 A34 2.02723 -0.00008 -0.00001 -0.00002 -0.00012 2.02711 A35 1.90559 -0.00070 0.00076 -0.00289 -0.00214 1.90345 A36 1.90444 0.00026 0.00195 0.00191 0.00385 1.90829 A37 1.90251 0.00019 -0.00058 0.00181 0.00122 1.90373 A38 1.90596 0.00001 0.00061 -0.00036 0.00025 1.90621 A39 1.91767 0.00049 -0.00220 0.00048 -0.00172 1.91595 A40 1.92748 -0.00026 -0.00048 -0.00096 -0.00144 1.92603 A41 1.92076 -0.00215 0.00792 -0.00022 0.00772 1.92848 A42 1.87803 0.00073 -0.00307 0.00037 -0.00276 1.87527 A43 1.91366 0.00079 -0.00308 0.00172 -0.00134 1.91232 A44 2.04623 0.00197 -0.00428 -0.00121 -0.00543 2.04080 A45 1.83206 -0.00005 -0.00149 0.00120 -0.00029 1.83176 A46 1.86983 -0.00128 0.00380 -0.00168 0.00211 1.87193 A47 1.92115 -0.00038 0.00212 -0.00262 -0.00042 1.92074 A48 1.83496 0.00025 -0.00259 -0.00169 -0.00439 1.83057 A49 1.92830 -0.00012 -0.00058 0.00064 0.00006 1.92835 A50 1.96365 -0.00004 0.00272 0.00052 0.00327 1.96692 A51 1.91341 0.00019 -0.00138 0.00172 0.00032 1.91373 A52 1.90121 0.00011 -0.00034 0.00133 0.00101 1.90222 A53 1.88663 -0.00063 -0.00355 -0.00905 -0.01257 1.87406 A54 1.90950 0.00120 -0.00039 0.01078 0.01038 1.91988 A55 1.94884 0.00009 0.00000 0.00046 0.00033 1.94917 A56 1.79616 -0.00035 -0.00099 -0.00052 -0.00159 1.79457 A57 1.96268 0.00013 0.00012 -0.00281 -0.00267 1.96001 A58 1.95302 -0.00045 0.00451 0.00109 0.00562 1.95863 A59 1.93945 -0.00017 -0.00474 -0.01125 -0.01591 1.92354 A60 1.99906 -0.00005 0.00850 0.00800 0.01650 2.01556 A61 1.96599 -0.00057 0.00719 -0.00209 0.00483 1.97082 A62 1.78224 -0.00008 -0.00206 0.00026 -0.00186 1.78038 A63 1.90040 0.00016 -0.00545 -0.00231 -0.00778 1.89262 A64 1.86559 0.00080 -0.00478 0.00779 0.00285 1.86844 A65 2.15075 0.00049 0.00069 0.00086 0.00107 2.15182 A66 2.13607 -0.00043 0.00017 -0.00015 -0.00046 2.13561 A67 1.99320 0.00016 -0.00237 -0.00017 -0.00277 1.99044 A68 2.10303 0.00010 0.00127 0.00046 0.00172 2.10474 A69 2.21593 0.00024 -0.00116 0.00018 -0.00099 2.21494 A70 1.96418 -0.00034 -0.00013 -0.00055 -0.00070 1.96348 A71 2.15844 0.00071 -0.00067 0.00048 -0.00018 2.15826 A72 1.99372 0.00012 -0.00390 -0.00035 -0.00425 1.98947 A73 2.13099 -0.00083 0.00457 -0.00012 0.00445 2.13544 A74 2.09482 0.00001 0.00064 0.00039 0.00099 2.09581 A75 2.06572 0.00006 -0.00258 -0.00104 -0.00359 2.06213 A76 2.12264 -0.00007 0.00193 0.00064 0.00260 2.12524 D1 3.07104 0.00133 0.05244 0.07276 0.12522 -3.08693 D2 1.18877 0.00180 0.05269 0.07697 0.12965 1.31842 D3 -1.09055 0.00085 0.05399 0.07380 0.12778 -0.96278 D4 -1.83142 0.00059 -0.07145 -0.10182 -0.17327 -2.00470 D5 0.01399 -0.00033 -0.07231 -0.10516 -0.17747 -0.16348 D6 2.28250 0.00075 -0.07317 -0.10256 -0.17572 2.10677 D7 2.93551 -0.00054 -0.00566 -0.01479 -0.02044 2.91507 D8 1.11845 -0.00053 -0.00079 -0.01031 -0.01110 1.10734 D9 -1.08895 -0.00048 -0.00346 -0.01240 -0.01586 -1.10481 D10 -1.67357 -0.00028 -0.08141 -0.10099 -0.18245 -1.85602 D11 0.16344 -0.00000 -0.08179 -0.09980 -0.18158 -0.01814 D12 2.39244 -0.00001 -0.07889 -0.09919 -0.17803 2.21441 D13 -2.99313 0.00018 0.07312 0.08753 0.16062 -2.83251 D14 1.41599 0.00032 0.07500 0.09071 0.16572 1.58171 D15 -0.85182 0.00017 0.07452 0.09044 0.16498 -0.68684 D16 1.41644 -0.00016 0.04077 0.04533 0.08610 1.50254 D17 -3.05499 -0.00024 0.03426 0.03948 0.07373 -2.98125 D18 -0.76571 -0.00025 0.03417 0.03988 0.07406 -0.69165 D19 -3.10671 0.00223 0.08067 0.09935 0.18003 -2.92669 D20 1.33125 0.00201 0.08037 0.09714 0.17751 1.50876 D21 -0.90218 0.00231 0.08050 0.10099 0.18149 -0.72069 D22 1.59792 -0.00043 0.03842 0.04282 0.08124 1.67916 D23 -2.83952 -0.00038 0.04119 0.04842 0.08962 -2.74991 D24 -0.57227 -0.00030 0.03947 0.04304 0.08251 -0.48976 D25 -2.57003 0.00018 0.05519 0.06889 0.12409 -2.44593 D26 1.87893 0.00049 0.05506 0.06649 0.12155 2.00047 D27 -0.37926 0.00006 0.05561 0.06770 0.12330 -0.25596 D28 2.99248 -0.00008 -0.00313 -0.00521 -0.00833 2.98415 D29 0.91056 0.00017 -0.00546 -0.00419 -0.00965 0.90091 D30 -1.19570 0.00021 -0.00570 -0.00527 -0.01097 -1.20667 D31 2.07400 0.00065 0.09288 0.14997 0.24293 2.31694 D32 -2.26544 0.00051 0.08972 0.15005 0.23969 -2.02575 D33 -0.09372 0.00087 0.09523 0.15957 0.25479 0.16107 D34 -2.33922 -0.00031 -0.13220 -0.17459 -0.30685 -2.64607 D35 1.93566 -0.00007 -0.13182 -0.17233 -0.30395 1.63171 D36 -0.20142 -0.00065 -0.13756 -0.18744 -0.32513 -0.52655 D37 -2.41806 -0.00158 -0.00498 -0.01457 -0.01952 -2.43758 D38 -0.16957 -0.00006 -0.00709 -0.01600 -0.02304 -0.19261 D39 1.85841 -0.00075 -0.00593 -0.01687 -0.02277 1.83564 D40 2.61550 0.00011 0.01493 0.01094 0.02589 2.64139 D41 0.49659 0.00022 0.01207 0.01273 0.02482 0.52141 D42 -1.55200 0.00002 0.01423 0.01179 0.02606 -1.52594 D43 1.25068 0.00017 -0.00389 0.00472 0.00079 1.25147 D44 -0.90248 -0.00051 -0.00319 0.00534 0.00218 -0.90029 D45 -2.97464 -0.00000 -0.00440 0.00730 0.00290 -2.97174 D46 -1.71463 0.00012 -0.01072 -0.00287 -0.01363 -1.72826 D47 2.41540 -0.00056 -0.01002 -0.00225 -0.01224 2.40316 D48 0.34323 -0.00006 -0.01123 -0.00029 -0.01152 0.33171 D49 0.16688 -0.00162 0.01576 -0.00825 0.00757 0.17445 D50 -3.05833 0.00136 -0.01629 -0.00105 -0.01726 -3.07559 D51 3.12997 -0.00177 0.02305 -0.00059 0.02246 -3.13076 D52 -0.09524 0.00121 -0.00900 0.00661 -0.00238 -0.09762 D53 3.03753 -0.00000 0.00742 0.00304 0.01055 3.04808 D54 -0.11258 0.00003 0.00800 0.00483 0.01289 -0.09969 D55 0.07432 -0.00047 0.00114 -0.00484 -0.00368 0.07064 D56 -3.07579 -0.00044 0.00173 -0.00305 -0.00133 -3.07712 D57 3.12776 0.00173 -0.01739 0.00093 -0.01640 3.11136 D58 0.06900 -0.00127 0.01435 -0.00625 0.00809 0.07709 D59 -0.03633 0.00169 -0.02540 -0.00322 -0.02857 -0.06490 D60 -3.09509 -0.00131 0.00634 -0.01040 -0.00409 -3.09917 D61 3.13732 0.00017 -0.00334 -0.00682 -0.01018 3.12714 D62 -0.01351 0.00055 -0.01029 0.00332 -0.00698 -0.02050 D63 0.01844 0.00021 0.00475 -0.00263 0.00214 0.02057 D64 -3.13240 0.00059 -0.00219 0.00752 0.00533 -3.12707 D65 1.24019 0.00001 -0.01306 0.04222 0.02919 1.26937 D66 -3.00281 0.00004 -0.01324 0.03873 0.02546 -2.97734 D67 -0.88438 0.00029 -0.01282 0.04199 0.02918 -0.85520 D68 -2.96202 -0.00008 -0.00989 0.04260 0.03274 -2.92928 D69 -0.92183 -0.00005 -0.01007 0.03912 0.02901 -0.89282 D70 1.19660 0.00019 -0.00965 0.04238 0.03273 1.22933 D71 -0.84546 -0.00009 -0.01148 0.04148 0.03003 -0.81543 D72 1.19473 -0.00006 -0.01166 0.03800 0.02631 1.22104 D73 -2.97003 0.00019 -0.01124 0.04126 0.03003 -2.94000 D74 1.79907 0.00090 -0.00241 0.02165 0.01921 1.81827 D75 -0.22015 -0.00004 -0.00002 0.01344 0.01339 -0.20676 D76 -2.32472 0.00065 -0.00487 0.01389 0.00902 -2.31570 D77 -2.30935 0.00007 0.00249 0.02077 0.02326 -2.28609 D78 1.95462 -0.00087 0.00488 0.01256 0.01744 1.97207 D79 -0.14995 -0.00018 0.00003 0.01301 0.01307 -0.13688 D80 -0.25750 0.00027 0.00078 0.02031 0.02110 -0.23640 D81 -2.27671 -0.00067 0.00317 0.01211 0.01529 -2.26143 D82 1.90190 0.00002 -0.00168 0.01256 0.01091 1.91281 D83 -2.74666 -0.00021 -0.01717 -0.00711 -0.02421 -2.77088 D84 -0.60748 -0.00040 -0.01072 -0.00313 -0.01377 -0.62126 D85 1.36123 0.00051 -0.01918 0.00486 -0.01434 1.34689 D86 1.44562 0.00012 -0.01961 -0.00315 -0.02272 1.42290 D87 -2.69838 -0.00007 -0.01315 0.00083 -0.01228 -2.71066 D88 -0.72968 0.00085 -0.02162 0.00882 -0.01284 -0.74252 D89 -0.67975 -0.00017 -0.01942 -0.00661 -0.02600 -0.70575 D90 1.45943 -0.00036 -0.01296 -0.00263 -0.01556 1.44387 D91 -2.85504 0.00056 -0.02142 0.00536 -0.01613 -2.87117 D92 0.58536 0.00025 0.00882 -0.00886 -0.00004 0.58532 D93 -1.51268 0.00052 0.01153 0.00051 0.01207 -1.50061 D94 2.77600 0.00009 0.02034 0.00006 0.02045 2.79645 D95 2.58808 -0.00014 0.00412 -0.01495 -0.01086 2.57722 D96 0.49004 0.00013 0.00683 -0.00558 0.00125 0.49129 D97 -1.50446 -0.00030 0.01564 -0.00602 0.00963 -1.49483 D98 -1.58392 -0.00043 0.00596 -0.01805 -0.01216 -1.59608 D99 2.60122 -0.00015 0.00867 -0.00868 -0.00005 2.60118 D100 0.60672 -0.00059 0.01747 -0.00913 0.00833 0.61505 D101 3.11432 0.00072 -0.00682 0.01025 0.00342 3.11774 D102 -0.02764 0.00035 -0.00612 0.00801 0.00190 -0.02574 D103 -0.01730 0.00031 0.00068 -0.00069 -0.00003 -0.01734 D104 3.12391 -0.00006 0.00138 -0.00293 -0.00155 3.12236 D105 -0.01310 -0.00035 0.00331 0.00164 0.00497 -0.00813 D106 3.12888 0.00003 0.00259 0.00395 0.00654 3.13542 D107 3.13766 -0.00039 0.00273 -0.00028 0.00247 3.14014 D108 -0.00354 -0.00001 0.00201 0.00203 0.00405 0.00050 Item Value Threshold Converged? Maximum Force 0.003605 0.002500 NO RMS Force 0.000942 0.001667 YES Maximum Displacement 1.006535 0.010000 NO RMS Displacement 0.259419 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.916482 0.000000 3 P 2.883967 5.327643 0.000000 4 O 1.609581 1.636511 3.750381 0.000000 5 O 1.635606 4.095450 1.620085 2.479628 0.000000 6 O 3.672858 1.586748 5.548985 2.456762 4.698790 7 O 1.597681 3.438157 2.983382 2.496467 2.562077 8 O 3.038249 1.603803 5.783467 2.560787 4.588343 9 O 4.071705 6.455869 1.590616 4.822171 2.488992 10 O 3.522902 5.204739 1.592004 3.772287 2.512655 11 O 8.624693 6.872686 9.346902 7.514256 9.190931 12 O 7.878610 5.484838 9.159141 6.459570 8.557489 13 O 6.089708 4.467373 7.389532 5.226632 7.038036 14 O 1.470475 3.490167 3.903920 2.622489 2.588977 15 O 3.971678 1.471882 6.302470 2.595973 4.925487 16 O 3.287335 5.934137 1.483198 4.504915 2.598395 17 O 8.578307 6.419378 10.348480 7.666273 9.784854 18 O 10.704519 9.489258 12.184426 10.408763 11.974065 19 N 8.148993 6.630516 9.388914 7.468685 9.176497 20 N 9.391870 7.747397 11.024834 8.818282 10.653571 21 C 5.093027 2.608112 6.959278 3.821657 6.129600 22 C 7.449675 5.856332 8.533658 6.601794 8.322187 23 C 5.954511 3.895258 7.337288 4.775786 6.806385 24 C 8.240674 6.269369 9.362824 7.147612 9.041706 25 C 7.420796 5.114182 8.832526 6.160938 8.275603 26 C 8.574880 6.757915 10.166590 7.839284 9.761631 27 C 9.817704 8.535289 11.237852 9.434558 11.034396 28 C 8.524894 7.427369 9.517188 8.071239 9.499650 29 C 9.322900 8.312550 10.412518 9.000593 10.391065 30 H 2.159161 4.389444 2.815573 3.373020 2.772821 31 H 3.246523 2.167214 6.117491 2.964178 4.784786 32 H 4.093523 5.710757 2.147423 4.401667 3.292142 33 H 4.456801 7.056900 2.146848 5.428090 2.969431 34 H 9.580327 7.759500 10.278000 8.442828 10.133590 35 H 8.640291 6.095040 10.049733 7.193831 9.376483 36 H 9.882151 8.088423 11.698310 9.278781 11.218559 37 H 5.516937 2.793880 7.392789 4.065059 6.443638 38 H 5.424298 2.924200 7.548829 4.328002 6.663636 39 H 7.632876 6.376749 8.346202 6.883163 8.340978 40 H 5.820911 4.053806 6.825822 4.608439 6.422065 41 H 9.180819 7.099752 10.409727 8.093351 10.056816 42 H 7.680248 5.194408 9.379870 6.450261 8.700303 43 H 8.334541 7.491984 9.007227 7.933976 9.152576 44 H 9.790063 9.052864 10.684911 9.609675 10.798588 6 7 8 9 10 6 O 0.000000 7 O 3.557556 0.000000 8 O 2.483714 3.287552 0.000000 9 O 6.817667 4.509728 7.049114 0.000000 10 O 5.036406 3.355161 5.955726 2.481450 0.000000 11 O 5.352249 7.948678 7.604651 10.512544 8.107252 12 O 4.319584 7.683295 6.436014 10.218923 8.102162 13 O 2.950530 5.275147 4.744127 8.796102 6.558602 14 O 4.601739 2.635258 3.125406 4.850668 4.854478 15 O 2.631512 4.803124 2.619096 7.198831 6.165392 16 O 6.081831 2.858275 6.021707 2.619138 2.625136 17 O 5.270674 7.892513 6.315317 11.777417 9.652405 18 O 8.427775 9.539121 8.795274 13.760418 11.723183 19 N 5.219966 7.121036 6.563465 10.860962 8.583562 20 N 6.616014 8.410726 7.286769 12.556400 10.443494 21 C 1.448453 4.927966 3.311399 8.205190 6.320373 22 C 4.326500 6.542823 6.124411 9.922767 7.580184 23 C 2.407713 5.490333 4.585774 8.605364 6.434972 24 C 4.786002 7.561500 6.787992 10.639359 8.299425 25 C 3.783156 7.009391 5.775026 10.053098 7.867448 26 C 5.520352 7.683519 6.533817 11.651064 9.478560 27 C 7.381002 8.663242 7.979255 12.797933 10.690238 28 C 6.035904 7.299573 7.228155 11.020549 8.751656 29 C 7.035576 8.047040 7.890803 11.954108 9.776541 30 H 4.516872 0.978758 4.097888 4.325936 3.473703 31 H 3.361714 3.797170 0.973547 7.270337 6.483558 32 H 5.322429 3.544581 6.351171 3.106103 0.970914 33 H 7.519818 4.906059 7.492026 0.972227 3.328761 34 H 6.263444 8.913344 8.492462 11.414861 9.005996 35 H 5.046851 8.498282 6.979624 11.099096 9.028852 36 H 7.081279 8.997850 7.549909 13.225773 11.178113 37 H 2.084157 5.624523 3.776259 8.497876 6.732216 38 H 2.082205 5.189963 3.097310 8.867521 7.064368 39 H 4.805748 6.611500 6.715716 9.705395 7.287518 40 H 2.571238 5.396763 5.006355 7.997843 5.756329 41 H 5.678460 8.489672 7.503400 11.708561 9.376648 42 H 4.033635 7.306619 5.635017 10.646290 8.551631 43 H 6.044810 7.041190 7.420260 10.472693 8.154880 44 H 7.794616 8.415163 8.580718 12.222631 10.082846 11 12 13 14 15 11 O 0.000000 12 O 2.749095 0.000000 13 O 3.213051 3.577365 0.000000 14 O 9.797361 8.859707 7.082664 0.000000 15 O 7.369737 5.478713 5.373290 4.300349 0.000000 16 O 9.807668 9.864602 7.602906 4.068259 7.091599 17 O 4.269097 4.256932 3.164526 9.237484 6.922712 18 O 7.484994 8.561559 6.100146 11.200543 10.414637 19 N 3.586683 4.827392 2.368133 9.024147 7.507851 20 N 5.612463 6.343731 4.246610 9.979474 8.524711 21 C 4.512013 3.148802 2.410670 5.907582 3.104434 22 C 2.398532 3.672702 1.413640 8.471184 6.674960 23 C 3.047693 2.415361 1.433927 6.967794 4.493684 24 C 1.414668 2.507417 2.398787 9.272356 6.779970 25 C 2.432592 1.410333 2.352962 8.367047 5.410901 26 C 4.363314 4.981182 3.041813 9.277388 7.481316 27 C 6.303692 7.432161 4.927416 10.418397 9.468134 28 C 4.458327 6.079733 3.272611 9.408918 8.464460 29 C 5.712639 7.235852 4.429953 10.074243 9.369313 30 H 8.670438 8.582531 6.006748 2.915204 5.730380 31 H 8.518156 7.191557 5.691659 2.894746 2.764580 32 H 7.898343 8.219322 6.416581 5.434836 6.787014 33 H 11.374594 11.085463 9.521645 4.992113 7.810936 34 H 0.965205 3.162334 4.088947 10.744965 8.176060 35 H 3.299393 0.966502 4.283377 9.538931 5.933033 36 H 6.290530 6.714827 4.946753 10.360143 8.751332 37 H 4.807845 2.830198 3.341786 6.273676 2.741897 38 H 4.997815 3.720627 2.567036 6.033557 3.431322 39 H 2.344255 4.253233 2.058581 8.764104 7.286267 40 H 2.927098 2.528790 2.090501 6.988133 4.645079 41 H 2.084450 3.056256 3.233330 10.141506 7.538330 42 H 3.320011 2.092514 2.720819 8.468855 5.408381 43 H 4.297312 6.206652 3.348618 9.333827 8.596772 44 H 6.489015 8.189434 5.265715 10.541926 10.189430 16 17 18 19 20 16 O 0.000000 17 O 10.481433 0.000000 18 O 11.758375 4.565223 0.000000 19 N 9.362613 2.311290 4.063007 0.000000 20 N 10.854571 2.281113 2.285747 2.337792 0.000000 21 C 7.484113 4.116130 7.821542 4.499541 5.792794 22 C 8.701656 2.809965 5.528050 1.468393 3.697253 23 C 7.817322 3.619178 7.300482 3.521825 5.256653 24 C 9.731899 2.869407 6.440384 2.581582 4.400315 25 C 9.344142 3.011834 7.208688 3.487186 5.007079 26 C 10.152909 1.219894 3.593881 1.404613 1.382156 27 C 10.902737 3.614465 1.217988 2.848054 1.411230 28 C 9.302713 3.552269 3.575357 1.385418 2.676487 29 C 10.051647 4.069024 2.395658 2.409410 2.385253 30 H 2.225075 8.615377 9.871285 7.693255 8.936313 31 H 6.351944 7.057335 9.467337 7.451920 8.014708 32 H 2.673043 9.552426 11.340441 8.273780 10.181146 33 H 2.702424 12.459701 14.253414 11.535426 13.145194 34 H 10.748745 4.613170 7.739071 4.081171 5.915839 35 H 10.758941 4.289826 8.731130 5.234365 6.477062 36 H 11.544416 2.466291 2.482318 3.244730 1.015201 37 H 8.082916 4.658423 8.685937 5.337594 6.565463 38 H 7.919242 3.535688 7.131981 4.246146 5.126896 39 H 8.478435 3.839726 5.916777 2.046506 4.381688 40 H 7.430449 4.618734 8.131752 4.205848 6.168020 41 H 10.733819 2.518490 6.052960 2.661731 4.012754 42 H 9.825839 2.301074 6.770371 3.485362 4.499276 43 H 8.788706 4.385401 4.511769 2.078293 3.758394 44 H 10.201241 5.151595 2.699744 3.392918 3.375031 21 22 23 24 25 21 C 0.000000 22 C 3.608250 0.000000 23 C 1.507607 2.337083 0.000000 24 C 3.745335 1.559987 2.398917 0.000000 25 C 2.531299 2.433512 1.533241 1.553369 0.000000 26 C 4.594143 2.478253 3.936179 3.082080 3.632229 27 C 6.755777 4.312453 6.140380 5.269558 6.071592 28 C 5.566593 2.466055 4.600854 3.746259 4.774616 29 C 6.577429 3.728586 5.770864 4.914164 5.892793 30 H 5.863484 7.202501 6.348271 8.315878 7.868365 31 H 4.128133 7.060244 5.480837 7.678352 6.599182 32 H 6.540267 7.323121 6.469159 8.142066 7.890853 33 H 8.937181 10.668640 9.395682 11.451662 10.867667 34 H 5.339083 3.120750 3.919760 1.961621 3.045398 35 H 3.763609 4.257755 3.206700 2.942606 1.947430 36 H 6.174958 4.498189 5.805876 5.005165 5.437296 37 H 1.093832 4.374078 2.134232 4.151463 2.698661 38 H 1.095582 3.700050 2.142632 3.969584 2.857380 39 H 4.326868 1.096107 2.965454 2.156236 3.222097 40 H 2.144317 2.833967 1.099989 2.809554 2.158329 41 H 4.520485 2.220160 3.333462 1.095047 2.213296 42 H 2.633742 2.843904 2.144782 2.144308 1.091256 43 H 5.746141 2.568951 4.662260 3.905432 5.002124 44 H 7.468236 4.591958 6.650365 5.830841 6.865556 26 27 28 29 30 26 C 0.000000 27 C 2.520229 0.000000 28 C 2.423478 2.430814 0.000000 29 C 2.849812 1.457337 1.347667 0.000000 30 H 8.305919 9.054181 7.716195 8.378763 0.000000 31 H 7.327976 8.719931 8.118417 8.714862 4.508014 32 H 9.266382 10.317438 8.307843 9.311190 3.539231 33 H 12.301751 13.338052 11.640263 12.507985 4.567852 34 H 4.747418 6.606323 4.913865 6.080178 9.631149 35 H 5.172027 7.658366 6.546964 7.616824 9.411571 36 H 2.030737 2.069977 3.691623 3.306872 9.548437 37 H 5.331805 7.630273 6.494319 7.522040 6.591583 38 H 4.057226 6.148510 5.329187 6.169731 6.083763 39 H 3.334792 4.710783 2.466986 3.812913 7.185523 40 H 4.847443 6.942348 5.131864 6.392959 6.236581 41 H 2.821243 4.959608 3.838733 4.816338 9.234754 42 H 3.199435 5.715501 4.856135 5.797717 8.172932 43 H 3.361002 3.436834 1.085139 2.135143 7.401922 44 H 3.932224 2.187418 2.127123 1.082656 8.632651 31 32 33 34 35 31 H 0.000000 32 H 6.957815 0.000000 33 H 7.627768 3.842702 0.000000 34 H 9.391945 8.784014 12.287953 0.000000 35 H 7.674957 9.169228 11.959102 3.482831 0.000000 36 H 8.195544 10.971895 13.800892 6.540933 6.723633 37 H 4.437848 7.062283 9.258725 5.546549 3.324286 38 H 3.860880 7.254091 9.531784 5.770945 4.154519 39 H 7.678725 6.914294 10.460792 3.057304 4.925373 40 H 5.901345 5.787245 8.842418 3.838633 3.468703 41 H 8.357742 9.207522 12.509321 2.150907 3.166047 42 H 6.389099 8.609072 11.417406 3.800294 2.202727 43 H 8.347210 7.629977 11.105124 4.800737 6.787058 44 H 9.396148 9.536384 12.732622 6.841795 8.612096 36 37 38 39 40 36 H 0.000000 37 H 6.858017 0.000000 38 H 5.394054 1.797330 0.000000 39 H 5.279024 5.095979 4.576076 0.000000 40 H 6.789511 2.535720 3.046816 3.095377 0.000000 41 H 4.506059 4.866145 4.550762 2.850698 3.865006 42 H 4.755263 2.780894 2.545970 3.829111 3.038093 43 H 4.772980 6.683232 5.696125 2.105010 4.968941 44 H 4.218359 8.448376 7.096957 4.481128 7.184939 41 42 43 44 41 H 0.000000 42 H 2.370929 0.000000 43 H 4.198754 5.302731 0.000000 44 H 5.771963 6.835470 2.498327 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.790495 0.332962 -1.051133 2 15 0 1.628066 -1.571196 -1.502741 3 15 0 5.180750 1.229498 1.311213 4 8 0 2.941967 -0.993278 -0.716711 5 8 0 4.964821 0.199473 0.079508 6 8 0 0.509702 -1.200838 -0.439791 7 8 0 2.833090 1.492305 -0.510872 8 8 0 1.357303 -0.502447 -2.667493 9 8 0 6.615010 0.795701 1.844860 10 8 0 4.208292 0.653175 2.432220 11 8 0 -3.530831 -1.685223 3.036707 12 8 0 -2.580498 -3.633801 1.346312 13 8 0 -2.042231 -0.171505 0.624980 14 8 0 4.324020 0.448223 -2.416549 15 8 0 1.772190 -2.976684 -1.915376 16 8 0 5.009687 2.653365 0.932770 17 8 0 -4.717009 -0.763069 -0.959266 18 8 0 -6.446616 3.412300 -1.604262 19 7 0 -4.173402 0.860562 0.593271 20 7 0 -5.544916 1.344265 -1.237097 21 6 0 -0.774311 -1.864943 -0.530863 22 6 0 -3.260239 -0.024600 1.327300 23 6 0 -1.589469 -1.530402 0.692443 24 6 0 -3.781795 -1.455862 1.663501 25 6 0 -2.869831 -2.367374 0.797231 26 6 0 -4.771754 0.398471 -0.590529 27 6 0 -5.735443 2.704649 -0.913640 28 6 0 -4.281456 2.190697 0.965357 29 6 0 -5.011368 3.098850 0.288089 30 1 0 3.300401 2.350747 -0.459250 31 1 0 1.879244 -0.691307 -3.467307 32 1 0 3.753385 1.365664 2.909811 33 1 0 7.317693 1.355894 1.473855 34 1 0 -4.322702 -2.045960 3.454355 35 1 0 -3.225080 -4.270330 1.009459 36 1 0 -6.015021 1.013312 -2.073820 37 1 0 -0.620084 -2.946909 -0.575921 38 1 0 -1.294711 -1.516450 -1.429772 39 1 0 -3.075709 0.486160 2.279415 40 1 0 -0.982796 -1.689645 1.596083 41 1 0 -4.842214 -1.579556 1.419907 42 1 0 -3.325000 -2.427314 -0.192753 43 1 0 -3.727128 2.444080 1.863157 44 1 0 -5.078895 4.130378 0.609856 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2026709 0.0578612 0.0550130 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3675.2830903068 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.14769183 A.U. after 13 cycles Convg = 0.7269D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006995678 RMS 0.001331366 Step number 14 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.35D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00055 0.00247 0.00464 0.00642 0.01321 Eigenvalues --- 0.01438 0.01984 0.02113 0.02455 0.02476 Eigenvalues --- 0.02601 0.02629 0.02671 0.02767 0.02789 Eigenvalues --- 0.02819 0.02957 0.03138 0.03694 0.04320 Eigenvalues --- 0.04875 0.05158 0.05246 0.05321 0.05392 Eigenvalues --- 0.05406 0.05459 0.05480 0.05505 0.05508 Eigenvalues --- 0.05619 0.05738 0.05843 0.06004 0.06137 Eigenvalues --- 0.06506 0.06909 0.07920 0.08677 0.10047 Eigenvalues --- 0.11613 0.13158 0.13517 0.13629 0.13877 Eigenvalues --- 0.14028 0.14656 0.14757 0.14956 0.15451 Eigenvalues --- 0.15765 0.15991 0.15998 0.16001 0.16003 Eigenvalues --- 0.16008 0.16063 0.16106 0.16254 0.16388 Eigenvalues --- 0.16465 0.17675 0.18924 0.19718 0.20741 Eigenvalues --- 0.21292 0.21505 0.21666 0.21798 0.21936 Eigenvalues --- 0.22028 0.22332 0.22412 0.23006 0.23495 Eigenvalues --- 0.24493 0.24638 0.25005 0.25075 0.25171 Eigenvalues --- 0.26036 0.27259 0.27584 0.28117 0.33614 Eigenvalues --- 0.33874 0.34118 0.34309 0.34328 0.34964 Eigenvalues --- 0.36712 0.38175 0.38873 0.41497 0.43021 Eigenvalues --- 0.45646 0.48321 0.48499 0.49966 0.50635 Eigenvalues --- 0.51241 0.51447 0.52943 0.55968 0.56883 Eigenvalues --- 0.60516 0.61063 0.63331 0.66309 0.76942 Eigenvalues --- 0.77108 0.77168 0.81207 0.91832 0.93060 Eigenvalues --- 0.93428 0.94583 0.95234 0.96118 0.96969 Eigenvalues --- 0.98511 0.99001 0.99987 1.00106 1.00924 Eigenvalues --- 1.027501000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.34631 0.35433 0.32460 -1.46000 0.48305 DIIS coeff's: 1.17709 -0.27209 -1.12574 0.17387 0.41262 DIIS coeff's: -0.33529 -0.41142 0.33250 0.00018 Cosine: 0.168 > 0.000 Length: 6.505 GDIIS step was calculated using 14 of the last 14 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.421 Iteration 1 RMS(Cart)= 0.25872093 RMS(Int)= 0.01843668 Iteration 2 RMS(Cart)= 0.03421194 RMS(Int)= 0.00095635 Iteration 3 RMS(Cart)= 0.00112030 RMS(Int)= 0.00051677 Iteration 4 RMS(Cart)= 0.00000139 RMS(Int)= 0.00051677 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051677 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04167 0.00055 0.00359 -0.00051 0.00308 3.04475 R2 3.09085 0.00263 0.00683 0.00155 0.00838 3.09923 R3 3.01918 0.00340 0.00126 -0.00137 -0.00011 3.01907 R4 2.77879 0.00099 -0.00032 0.00157 0.00125 2.78004 R5 3.09256 0.00403 0.00434 0.00047 0.00481 3.09737 R6 2.99852 0.00441 0.00092 0.00074 0.00166 3.00017 R7 3.03075 0.00528 -0.00150 -0.00269 -0.00420 3.02655 R8 2.78145 0.00099 -0.00055 0.00177 0.00123 2.78268 R9 3.06152 0.00307 -0.00062 -0.00305 -0.00367 3.05785 R10 3.00583 0.00700 -0.00308 -0.00161 -0.00470 3.00113 R11 3.00845 0.00555 0.00077 0.00035 0.00113 3.00958 R12 2.80284 0.00009 0.00217 0.00229 0.00446 2.80730 R13 2.73718 0.00179 0.00150 -0.00012 0.00138 2.73856 R14 1.84958 0.00045 0.00488 0.00101 0.00588 1.85547 R15 1.83974 -0.00002 0.00287 -0.00038 0.00249 1.84223 R16 1.83724 -0.00009 0.00251 -0.00068 0.00183 1.83907 R17 1.83476 0.00035 0.00214 -0.00021 0.00194 1.83670 R18 2.67333 0.00499 -0.00158 0.00149 -0.00009 2.67325 R19 1.82397 0.00048 -0.00145 0.00017 -0.00128 1.82269 R20 2.66514 -0.00054 -0.00540 0.00184 -0.00356 2.66159 R21 1.82642 0.00156 -0.00031 0.00153 0.00122 1.82764 R22 2.67139 0.00127 -0.00354 0.00190 -0.00156 2.66983 R23 2.70973 -0.00062 -0.00050 0.00078 0.00095 2.71068 R24 2.30526 0.00248 -0.00244 0.00119 -0.00125 2.30401 R25 2.30166 0.00109 -0.00166 0.00106 -0.00060 2.30106 R26 2.77486 -0.00009 0.00085 -0.00216 -0.00132 2.77354 R27 2.65433 -0.00077 0.00361 -0.00082 0.00279 2.65713 R28 2.61806 -0.00033 0.00135 -0.00044 0.00095 2.61902 R29 2.61190 -0.00075 0.00282 0.00047 0.00325 2.61515 R30 2.66684 0.00090 0.00144 -0.00060 0.00079 2.66763 R31 1.91845 -0.00075 0.00225 -0.00066 0.00159 1.92005 R32 2.84896 0.00143 -0.00148 0.00155 0.00008 2.84904 R33 2.06704 0.00008 -0.00122 0.00004 -0.00119 2.06585 R34 2.07035 -0.00036 0.00088 -0.00056 0.00033 2.07068 R35 2.94795 -0.00245 0.00203 -0.00323 -0.00186 2.94609 R36 2.07134 -0.00035 -0.00020 0.00003 -0.00017 2.07117 R37 2.89741 0.00026 -0.00366 -0.00145 -0.00467 2.89273 R38 2.07868 -0.00052 0.00064 -0.00042 0.00022 2.07890 R39 2.93544 -0.00030 0.00512 -0.00017 0.00449 2.93993 R40 2.06934 -0.00169 0.00045 -0.00065 -0.00020 2.06913 R41 2.06218 0.00203 0.00041 0.00207 0.00248 2.06466 R42 2.75397 -0.00125 0.00408 -0.00041 0.00367 2.75764 R43 2.54672 0.00085 -0.00158 0.00100 -0.00055 2.54617 R44 2.05062 -0.00041 0.00218 -0.00046 0.00172 2.05233 R45 2.04592 -0.00070 0.00232 -0.00066 0.00166 2.04758 A1 1.73922 -0.00012 -0.00847 -0.00101 -0.00879 1.73042 A2 1.78415 -0.00026 0.00175 -0.00291 -0.00061 1.78354 A3 2.03620 -0.00042 0.00229 0.00005 0.00217 2.03837 A4 1.82938 -0.00023 0.00100 -0.00343 -0.00161 1.82777 A5 1.96902 -0.00043 0.00381 -0.00082 0.00295 1.97197 A6 2.06523 0.00127 -0.00301 0.00657 0.00347 2.06871 A7 1.73320 0.00070 -0.00723 -0.00336 -0.00984 1.72336 A8 1.82248 -0.00031 -0.00075 -0.00145 -0.00133 1.82116 A9 1.97496 -0.00018 0.00599 0.00293 0.00878 1.98374 A10 1.78439 0.00050 0.00236 0.00276 0.00582 1.79021 A11 2.07110 -0.00067 -0.00109 -0.00198 -0.00319 2.06791 A12 2.03673 0.00010 -0.00192 0.00055 -0.00147 2.03526 A13 1.77405 0.00021 0.00066 -0.00076 0.00047 1.77452 A14 1.79648 -0.00023 0.00179 0.00456 0.00680 1.80327 A15 1.98340 -0.00004 -0.00178 -0.00066 -0.00262 1.98078 A16 1.78833 0.00036 0.00064 -0.00007 0.00123 1.78957 A17 2.03914 0.00020 0.00152 0.00101 0.00255 2.04169 A18 2.04513 -0.00045 -0.00347 -0.00336 -0.00686 2.03827 A19 2.23246 0.00245 -0.01066 -0.00037 -0.01103 2.22143 A20 2.17652 0.00186 -0.01001 -0.00171 -0.01172 2.16480 A21 2.06651 0.00179 -0.00747 0.00600 -0.00147 2.06504 A22 1.94783 -0.00009 -0.00945 -0.00014 -0.00959 1.93824 A23 1.95720 -0.00020 -0.00348 -0.00100 -0.00448 1.95272 A24 1.94609 0.00021 -0.00252 0.00107 -0.00146 1.94463 A25 1.94649 -0.00034 -0.00331 -0.00183 -0.00513 1.94135 A26 1.91248 -0.00124 0.00776 -0.00496 0.00280 1.91528 A27 1.89534 -0.00094 0.00141 -0.00024 0.00117 1.89651 A28 1.92534 -0.00157 0.00358 -0.00260 -0.00169 1.92365 A29 2.08048 0.00397 -0.00124 0.00046 -0.00099 2.07949 A30 2.08633 -0.00339 0.00103 0.00039 0.00124 2.08757 A31 2.10480 -0.00057 0.00055 0.00050 0.00099 2.10578 A32 2.24969 0.00003 0.00151 -0.00043 0.00101 2.25070 A33 2.00591 -0.00001 -0.00093 -0.00010 -0.00108 2.00483 A34 2.02711 -0.00001 -0.00059 0.00048 -0.00015 2.02696 A35 1.90345 -0.00078 -0.00015 -0.00276 -0.00290 1.90056 A36 1.90829 0.00005 0.00023 0.00190 0.00217 1.91046 A37 1.90373 0.00032 -0.00140 0.00283 0.00140 1.90514 A38 1.90621 0.00043 -0.00100 0.00371 0.00274 1.90895 A39 1.91595 0.00034 0.00180 -0.00400 -0.00222 1.91374 A40 1.92603 -0.00037 0.00047 -0.00169 -0.00123 1.92481 A41 1.92848 -0.00329 -0.00104 -0.00159 -0.00185 1.92663 A42 1.87527 0.00141 0.00212 -0.00080 -0.00103 1.87424 A43 1.91232 0.00111 0.00054 0.00499 0.00623 1.91855 A44 2.04080 0.00233 -0.00383 -0.00128 -0.00397 2.03683 A45 1.83176 0.00026 0.00141 0.00116 0.00215 1.83391 A46 1.87193 -0.00181 0.00076 -0.00190 -0.00066 1.87127 A47 1.92074 -0.00031 0.00108 -0.00209 -0.00052 1.92021 A48 1.83057 0.00029 -0.00223 -0.00212 -0.00533 1.82524 A49 1.92835 -0.00020 -0.00142 0.00246 0.00114 1.92950 A50 1.96692 -0.00008 -0.00097 0.00306 0.00276 1.96968 A51 1.91373 0.00014 0.00139 -0.00171 -0.00055 1.91318 A52 1.90222 0.00015 0.00197 0.00053 0.00240 1.90462 A53 1.87406 -0.00104 -0.00437 -0.00932 -0.01276 1.86131 A54 1.91988 0.00181 0.00632 0.00605 0.01293 1.93281 A55 1.94917 0.00007 0.00193 0.00013 0.00119 1.95036 A56 1.79457 -0.00043 -0.00269 0.00132 -0.00414 1.79042 A57 1.96001 0.00048 -0.00257 0.00088 -0.00069 1.95932 A58 1.95863 -0.00089 0.00089 0.00072 0.00260 1.96123 A59 1.92354 -0.00011 -0.01163 -0.00527 -0.01582 1.90772 A60 2.01556 -0.00046 0.01139 0.00206 0.01411 2.02968 A61 1.97082 -0.00082 0.00128 -0.00043 -0.00030 1.97052 A62 1.78038 0.00003 -0.00073 -0.00128 -0.00407 1.77630 A63 1.89262 0.00046 -0.00229 0.00059 -0.00163 1.89099 A64 1.86844 0.00106 0.00229 0.00435 0.00674 1.87519 A65 2.15182 0.00024 0.00064 -0.00063 0.00053 2.15235 A66 2.13561 -0.00038 0.00107 0.00014 0.00170 2.13731 A67 1.99044 0.00055 -0.00196 0.00018 -0.00124 1.98920 A68 2.10474 -0.00012 0.00099 -0.00032 0.00067 2.10542 A69 2.21494 0.00029 0.00034 -0.00016 0.00020 2.21514 A70 1.96348 -0.00017 -0.00136 0.00046 -0.00087 1.96261 A71 2.15826 0.00053 0.00047 -0.00046 0.00014 2.15840 A72 1.98947 0.00070 -0.00382 0.00255 -0.00134 1.98813 A73 2.13544 -0.00123 0.00335 -0.00209 0.00119 2.13663 A74 2.09581 -0.00023 0.00067 -0.00011 0.00067 2.09648 A75 2.06213 0.00047 -0.00239 0.00044 -0.00198 2.06015 A76 2.12524 -0.00024 0.00166 -0.00034 0.00129 2.12653 D1 -3.08693 0.00157 0.06553 0.05906 0.12397 -2.96296 D2 1.31842 0.00190 0.06399 0.06368 0.12827 1.44669 D3 -0.96278 0.00074 0.06521 0.05737 0.12259 -0.84018 D4 -2.00470 0.00026 -0.11954 -0.06363 -0.18280 -2.18750 D5 -0.16348 -0.00011 -0.11839 -0.06790 -0.18665 -0.35013 D6 2.10677 0.00105 -0.11868 -0.06264 -0.18133 1.92544 D7 2.91507 -0.00075 -0.00304 -0.01865 -0.02219 2.89288 D8 1.10734 -0.00048 0.00314 -0.01564 -0.01210 1.09524 D9 -1.10481 -0.00063 -0.00101 -0.01635 -0.01725 -1.12206 D10 -1.85602 -0.00046 -0.12523 -0.06127 -0.18606 -2.04208 D11 -0.01814 0.00021 -0.12303 -0.05974 -0.18325 -0.20140 D12 2.21441 -0.00001 -0.12214 -0.05820 -0.18030 2.03411 D13 -2.83251 -0.00007 0.10002 0.05707 0.15637 -2.67615 D14 1.58171 -0.00006 0.09962 0.05888 0.15914 1.74085 D15 -0.68684 -0.00015 0.10109 0.05714 0.15830 -0.52854 D16 1.50254 -0.00099 0.05853 0.02154 0.08055 1.58308 D17 -2.98125 -0.00018 0.05358 0.01840 0.07145 -2.90980 D18 -0.69165 -0.00057 0.05256 0.01851 0.07112 -0.62054 D19 -2.92669 0.00177 0.09205 0.07346 0.16510 -2.76159 D20 1.50876 0.00139 0.08882 0.07250 0.16173 1.67050 D21 -0.72069 0.00215 0.09326 0.07380 0.16706 -0.55363 D22 1.67916 -0.00059 0.06118 0.01774 0.07924 1.75840 D23 -2.74991 -0.00067 0.06486 0.02235 0.08694 -2.66297 D24 -0.48976 -0.00083 0.06220 0.01855 0.08069 -0.40907 D25 -2.44593 0.00030 0.08245 0.04055 0.12253 -2.32340 D26 2.00047 0.00003 0.07925 0.04005 0.11965 2.12013 D27 -0.25596 -0.00022 0.07879 0.04115 0.12007 -0.13590 D28 2.98415 0.00009 -0.01959 0.00877 -0.01084 2.97330 D29 0.90091 0.00001 -0.01852 0.00477 -0.01373 0.88718 D30 -1.20667 0.00023 -0.01838 0.00395 -0.01443 -1.22110 D31 2.31694 0.00137 0.13486 0.13906 0.27543 2.59236 D32 -2.02575 0.00120 0.13293 0.13872 0.27010 -1.75564 D33 0.16107 0.00144 0.13988 0.14426 0.28418 0.44525 D34 -2.64607 -0.00011 -0.19949 -0.09690 -0.29760 -2.94367 D35 1.63171 0.00022 -0.19825 -0.09289 -0.29008 1.34163 D36 -0.52655 -0.00016 -0.21102 -0.10023 -0.31110 -0.83766 D37 -2.43758 -0.00183 0.01292 -0.01101 0.00221 -2.43537 D38 -0.19261 -0.00014 0.00886 -0.01434 -0.00488 -0.19749 D39 1.83564 -0.00092 0.01160 -0.01441 -0.00295 1.83269 D40 2.64139 0.00005 0.00244 0.01514 0.01733 2.65872 D41 0.52141 0.00014 0.00434 0.01387 0.01745 0.53886 D42 -1.52594 -0.00010 0.00394 0.01322 0.01705 -1.50889 D43 1.25147 0.00021 -0.00364 0.00122 -0.00335 1.24811 D44 -0.90029 -0.00073 -0.00274 0.00467 0.00270 -0.89760 D45 -2.97174 0.00002 -0.00283 0.00697 0.00429 -2.96745 D46 -1.72826 0.00024 -0.00305 -0.00824 -0.01221 -1.74047 D47 2.40316 -0.00070 -0.00215 -0.00479 -0.00616 2.39700 D48 0.33171 0.00005 -0.00224 -0.00249 -0.00456 0.32715 D49 0.17445 -0.00231 -0.00564 -0.00471 -0.01038 0.16408 D50 -3.07559 0.00189 0.00784 -0.00779 0.00022 -3.07537 D51 -3.13076 -0.00260 -0.00609 0.00484 -0.00141 -3.13217 D52 -0.09762 0.00159 0.00739 0.00176 0.00919 -0.08843 D53 3.04808 -0.00017 -0.00435 0.00857 0.00435 3.05242 D54 -0.09969 -0.00017 -0.00372 0.00709 0.00346 -0.09623 D55 0.07064 -0.00057 -0.00344 -0.00102 -0.00445 0.06619 D56 -3.07712 -0.00056 -0.00280 -0.00250 -0.00534 -3.08246 D57 3.11136 0.00250 0.00620 -0.00206 0.00403 3.11539 D58 0.07709 -0.00170 -0.00746 0.00104 -0.00638 0.07070 D59 -0.06490 0.00259 0.00042 -0.00375 -0.00345 -0.06835 D60 -3.09917 -0.00160 -0.01325 -0.00065 -0.01387 -3.11304 D61 3.12714 0.00050 -0.00089 -0.00019 -0.00112 3.12602 D62 -0.02050 0.00067 0.00281 -0.00418 -0.00145 -0.02194 D63 0.02057 0.00040 0.00496 0.00153 0.00646 0.02703 D64 -3.12707 0.00058 0.00866 -0.00247 0.00613 -3.12094 D65 1.26937 -0.00010 0.01413 -0.00393 0.01052 1.27990 D66 -2.97734 0.00001 0.01155 -0.00605 0.00524 -2.97211 D67 -0.85520 0.00025 0.01435 -0.00453 0.00979 -0.84541 D68 -2.92928 -0.00025 0.01381 -0.00106 0.01306 -2.91623 D69 -0.89282 -0.00015 0.01123 -0.00318 0.00777 -0.88504 D70 1.22933 0.00010 0.01403 -0.00166 0.01233 1.24165 D71 -0.81543 -0.00022 0.01488 -0.00330 0.01189 -0.80354 D72 1.22104 -0.00011 0.01230 -0.00542 0.00660 1.22764 D73 -2.94000 0.00013 0.01510 -0.00390 0.01116 -2.92885 D74 1.81827 0.00139 -0.01331 0.01259 -0.00093 1.81734 D75 -0.20676 -0.00002 -0.01751 0.00897 -0.00841 -0.21517 D76 -2.31570 0.00106 -0.01576 0.00685 -0.00863 -2.32433 D77 -2.28609 -0.00013 -0.01581 0.00885 -0.00717 -2.29325 D78 1.97207 -0.00154 -0.02001 0.00522 -0.01465 1.95742 D79 -0.13688 -0.00045 -0.01826 0.00310 -0.01487 -0.15174 D80 -0.23640 0.00030 -0.01557 0.00816 -0.00734 -0.24374 D81 -2.26143 -0.00110 -0.01977 0.00454 -0.01482 -2.27625 D82 1.91281 -0.00002 -0.01802 0.00242 -0.01504 1.89777 D83 -2.77088 -0.00004 -0.02193 -0.00633 -0.02789 -2.79877 D84 -0.62126 -0.00061 -0.01462 -0.00725 -0.02143 -0.64269 D85 1.34689 0.00075 -0.01357 -0.00275 -0.01633 1.33056 D86 1.42290 0.00019 -0.02139 -0.00411 -0.02538 1.39752 D87 -2.71066 -0.00038 -0.01408 -0.00503 -0.01892 -2.72959 D88 -0.74252 0.00099 -0.01303 -0.00053 -0.01382 -0.75634 D89 -0.70575 -0.00004 -0.02389 -0.00434 -0.02825 -0.73400 D90 1.44387 -0.00062 -0.01658 -0.00526 -0.02178 1.42208 D91 -2.87117 0.00075 -0.01553 -0.00075 -0.01669 -2.88786 D92 0.58532 0.00044 0.01415 0.00071 0.01484 0.60016 D93 -1.50061 0.00079 0.02268 0.00694 0.02972 -1.47089 D94 2.79645 -0.00013 0.02502 0.00523 0.03081 2.82726 D95 2.57722 -0.00022 0.01061 -0.00677 0.00347 2.58069 D96 0.49129 0.00013 0.01913 -0.00053 0.01835 0.50964 D97 -1.49483 -0.00078 0.02147 -0.00224 0.01944 -1.47539 D98 -1.59608 -0.00037 0.00654 -0.00454 0.00143 -1.59465 D99 2.60118 -0.00002 0.01506 0.00169 0.01631 2.61749 D100 0.61505 -0.00094 0.01740 -0.00002 0.01740 0.63245 D101 3.11774 0.00075 0.00604 0.00040 0.00637 3.12412 D102 -0.02574 0.00026 0.00163 0.00045 0.00206 -0.02368 D103 -0.01734 0.00056 0.00205 0.00470 0.00672 -0.01061 D104 3.12236 0.00008 -0.00236 0.00475 0.00241 3.12478 D105 -0.00813 -0.00061 -0.00168 -0.00250 -0.00412 -0.01225 D106 3.13542 -0.00011 0.00289 -0.00255 0.00036 3.13578 D107 3.14014 -0.00063 -0.00227 -0.00092 -0.00315 3.13699 D108 0.00050 -0.00012 0.00230 -0.00097 0.00133 0.00184 Item Value Threshold Converged? Maximum Force 0.006996 0.002500 NO RMS Force 0.001331 0.001667 YES Maximum Displacement 0.969423 0.010000 NO RMS Displacement 0.271096 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.912321 0.000000 3 P 2.877276 5.431145 0.000000 4 O 1.611213 1.639057 3.827011 0.000000 5 O 1.640041 4.084760 1.618145 2.475031 0.000000 6 O 3.753774 1.587623 5.807994 2.449079 4.765221 7 O 1.597624 3.505216 3.000968 2.497080 2.563977 8 O 3.037060 1.601582 5.819225 2.559749 4.587080 9 O 4.044335 6.525959 1.588132 4.891723 2.486044 10 O 3.618759 5.529102 1.592600 4.003963 2.518375 11 O 8.662952 6.847215 9.645887 7.408205 9.172337 12 O 7.821670 5.443617 9.284296 6.303087 8.396863 13 O 6.306069 4.473850 7.882124 5.254757 7.246488 14 O 1.471134 3.437034 3.824806 2.626203 2.595823 15 O 3.909739 1.472530 6.353782 2.606147 4.854594 16 O 3.215394 5.963802 1.485559 4.509927 2.596461 17 O 8.831520 6.439700 10.821822 7.705374 9.981698 18 O 11.164301 9.532094 12.953635 10.569577 12.458487 19 N 8.448477 6.648322 9.989631 7.531475 9.471503 20 N 9.770475 7.783969 11.672826 8.932118 11.018453 21 C 5.168234 2.608351 7.206542 3.783807 6.150346 22 C 7.660100 5.861136 9.038906 6.611930 8.518445 23 C 6.047662 3.893288 7.659208 4.729583 6.855045 24 C 8.360120 6.268395 9.734812 7.097695 9.104659 25 C 7.490791 5.112117 9.112390 6.091828 8.270253 26 C 8.890814 6.786349 10.741256 7.915476 10.049340 27 C 10.246907 8.575151 11.976397 9.577190 11.481258 28 C 8.885383 7.452817 10.224758 8.172042 9.891508 29 C 9.744132 8.348670 11.182407 9.138112 10.852740 30 H 2.154879 4.451924 2.758632 3.371042 2.761925 31 H 3.244019 2.163161 6.117056 2.999485 4.790785 32 H 4.110288 5.983791 2.145259 4.557265 3.258931 33 H 4.419441 7.083157 2.144319 5.477652 3.004096 34 H 9.535872 7.634151 10.494605 8.230811 10.006198 35 H 8.714015 6.230011 10.232464 7.178530 9.311548 36 H 10.254281 8.122566 12.316274 9.389390 11.564666 37 H 5.495979 2.789812 7.512364 3.969599 6.339691 38 H 5.575081 2.932002 7.853664 4.342518 6.759049 39 H 7.832944 6.374882 8.880017 6.885783 8.549889 40 H 5.844833 4.044371 7.092881 4.520281 6.407140 41 H 9.328739 7.113080 10.799828 8.060659 10.137456 42 H 7.787580 5.202333 9.676930 6.410184 8.727011 43 H 8.672875 7.510968 9.725697 8.022888 9.542896 44 H 10.241022 9.092649 11.514746 9.766418 11.315416 6 7 8 9 10 6 O 0.000000 7 O 3.759838 0.000000 8 O 2.488476 3.306759 0.000000 9 O 7.042146 4.515188 7.053846 0.000000 10 O 5.501546 3.438951 6.173531 2.481207 0.000000 11 O 5.326424 8.175715 7.638156 10.784836 8.549509 12 O 4.287039 7.839570 6.504435 10.271977 8.444751 13 O 2.954202 5.689285 4.794145 9.251377 7.199622 14 O 4.639258 2.638489 3.116029 4.723730 4.893920 15 O 2.630336 4.832678 2.616533 7.205565 6.490562 16 O 6.318870 2.829680 5.964564 2.621025 2.622129 17 O 5.279319 8.386915 6.496368 12.173894 10.269990 18 O 8.452609 10.211741 8.940052 14.498474 12.521667 19 N 5.228925 7.639537 6.658328 11.424702 9.281230 20 N 6.637094 9.021964 7.452621 13.149319 11.175537 21 C 1.449185 5.182566 3.410243 8.391842 6.781836 22 C 4.326595 6.957877 6.187219 10.395898 8.211852 23 C 2.405851 5.772169 4.649639 8.881076 6.949388 24 C 4.781946 7.894204 6.878090 10.963525 8.825697 25 C 3.780844 7.293182 5.882411 10.268567 8.341747 26 C 5.536379 8.234340 6.689868 12.166389 10.164534 27 C 7.404918 9.310623 8.114860 13.502847 11.473161 28 C 6.051670 7.862729 7.296297 11.714026 9.511028 29 C 7.058260 8.671203 7.980687 12.711357 10.572304 30 H 4.733009 0.981871 4.126928 4.263102 3.435332 31 H 3.359523 3.790993 0.974865 7.235018 6.674079 32 H 5.774074 3.541863 6.490897 3.151414 0.971939 33 H 7.713580 4.899930 7.453082 0.973193 3.313368 34 H 6.155093 9.104711 8.474826 11.579792 9.362591 35 H 5.145802 8.763693 7.247145 11.196882 9.399347 36 H 7.099010 9.607041 7.739306 13.776752 11.891281 37 H 2.085873 5.786549 3.889161 8.544561 7.093139 38 H 2.083981 5.532324 3.253356 9.099757 7.566962 39 H 4.801029 6.992840 6.735086 10.231684 7.925475 40 H 2.563880 5.577958 5.020324 8.241427 6.219177 41 H 5.685357 8.864074 7.633163 12.040047 9.913929 42 H 4.037172 7.638718 5.786330 10.864241 9.045737 43 H 6.056639 7.559322 7.446676 11.198099 8.911588 44 H 7.820685 9.050567 8.651097 13.059847 10.905447 11 12 13 14 15 11 O 0.000000 12 O 2.788037 0.000000 13 O 3.200232 3.567578 0.000000 14 O 9.822600 8.772542 7.270949 0.000000 15 O 7.346474 5.422014 5.333252 4.145357 0.000000 16 O 10.225705 10.071931 8.178538 3.901097 7.053592 17 O 4.265236 4.222580 3.154050 9.483515 6.822830 18 O 7.477955 8.542126 6.099448 11.685816 10.324826 19 N 3.576332 4.819550 2.365362 9.316043 7.446173 20 N 5.605911 6.319922 4.243536 10.366969 8.432395 21 C 4.503182 3.118763 2.410667 5.945966 3.052102 22 C 2.386435 3.675626 1.412812 8.664989 6.633587 23 C 3.035304 2.398435 1.434428 7.031222 4.466776 24 C 1.414621 2.518974 2.396418 9.375803 6.740629 25 C 2.445475 1.408451 2.346537 8.411422 5.366308 26 C 4.354864 4.956947 3.037252 9.590812 7.396663 27 C 6.295666 7.415539 4.927953 10.863629 9.387091 28 C 4.445413 6.078424 3.276996 9.768204 8.416128 29 C 5.699534 7.228437 4.434013 10.505972 9.311464 30 H 8.965583 8.772276 6.504310 2.919033 5.740529 31 H 8.537655 7.232724 5.720512 2.871513 2.738961 32 H 8.468271 8.669630 7.126394 5.396545 7.076710 33 H 11.651827 11.120066 9.973480 4.838835 7.754664 34 H 0.964526 3.003929 4.086736 10.686782 8.014687 35 H 3.146869 0.967147 4.276127 9.609006 6.075317 36 H 6.288261 6.684746 4.940004 10.744186 8.640156 37 H 4.804679 2.795580 3.341511 6.213482 2.698594 38 H 4.997638 3.695895 2.560073 6.151736 3.330960 39 H 2.327384 4.267200 2.062206 8.949337 7.262507 40 H 2.898574 2.519972 2.091832 6.986515 4.660089 41 H 2.085146 3.069480 3.233394 10.278592 7.495354 42 H 3.338235 2.091688 2.704811 8.551045 5.339710 43 H 4.281557 6.214002 3.355840 9.667683 8.567030 44 H 6.476433 8.187100 5.273434 11.008798 10.141582 16 17 18 19 20 16 O 0.000000 17 O 11.074978 0.000000 18 O 12.703161 4.567842 0.000000 19 N 10.103240 2.312371 4.064839 0.000000 20 N 11.653033 2.283138 2.286285 2.339532 0.000000 21 C 7.754405 4.115591 7.829268 4.503376 5.799452 22 C 9.324839 2.809278 5.529268 1.467696 3.698151 23 C 8.198966 3.605812 7.298305 3.518231 5.251847 24 C 10.220758 2.864289 6.435385 2.577005 4.394772 25 C 9.709631 2.982036 7.188384 3.473696 4.984242 26 C 10.863156 1.219230 3.596264 1.406090 1.383877 27 C 11.810324 3.616809 1.217670 2.850087 1.411649 28 C 10.171356 3.553959 3.576808 1.385923 2.678119 29 C 10.997462 4.070788 2.397272 2.409695 2.386531 30 H 2.130153 9.218085 10.739594 8.344112 9.703582 31 H 6.231230 7.197265 9.584373 7.520910 8.145938 32 H 2.651749 10.248907 12.201013 9.060484 10.984740 33 H 2.687730 12.858222 15.034310 12.116556 13.760543 34 H 11.125093 4.641548 7.885596 4.191896 6.022270 35 H 11.027846 4.269606 8.676271 5.164214 6.432822 36 H 12.307741 2.468722 2.483487 3.247206 1.016044 37 H 8.221753 4.646555 8.683646 5.336277 6.561382 38 H 8.253926 3.545568 7.138950 4.251219 5.136733 39 H 9.138508 3.839890 5.920396 2.047473 4.384348 40 H 7.748770 4.601852 8.128143 4.197642 6.160614 41 H 11.254999 2.525446 6.045251 2.655833 4.008015 42 H 10.206510 2.260199 6.734525 3.461644 4.462509 43 H 9.669371 4.386919 4.514600 2.078573 3.760857 44 H 11.220356 5.154242 2.700176 3.394543 3.376435 21 22 23 24 25 21 C 0.000000 22 C 3.610903 0.000000 23 C 1.507647 2.335447 0.000000 24 C 3.748427 1.559003 2.394898 0.000000 25 C 2.531591 2.430569 1.530768 1.555745 0.000000 26 C 4.599329 2.478190 3.929427 3.074886 3.608248 27 C 6.764513 4.313989 6.139312 5.264450 6.052947 28 C 5.575088 2.466767 4.603443 3.741564 4.765637 29 C 6.587831 3.728885 5.773126 4.907634 5.879461 30 H 6.147101 7.719335 6.679015 8.727895 8.206672 31 H 4.190662 7.102495 5.521485 7.744412 6.676122 32 H 7.032520 8.051643 7.051858 8.779471 8.458031 33 H 9.096943 11.149374 9.656393 11.777394 11.070429 34 H 5.233157 3.186077 3.829733 1.962913 2.945623 35 H 3.881355 4.186480 3.235538 2.828112 1.947015 36 H 6.177249 4.499405 5.797348 5.001673 5.411435 37 H 1.093203 4.375480 2.135799 4.153286 2.699330 38 H 1.095755 3.704266 2.141186 3.980877 2.859932 39 H 4.328144 1.096016 2.966390 2.154810 3.225152 40 H 2.144042 2.825003 1.100105 2.794477 2.158016 41 H 4.534089 2.218710 3.334481 1.094939 2.217176 42 H 2.638629 2.835583 2.142379 2.152424 1.092570 43 H 5.754315 2.569239 4.667413 3.901324 4.999031 44 H 7.481434 4.594017 6.656376 5.825868 6.855852 26 27 28 29 30 26 C 0.000000 27 C 2.522764 0.000000 28 C 2.425884 2.432743 0.000000 29 C 2.852142 1.459280 1.347378 0.000000 30 H 8.987437 9.883552 8.440755 9.188066 0.000000 31 H 7.448246 8.827503 8.168061 8.784428 4.501280 32 H 10.030995 11.169790 9.155811 10.184567 3.412151 33 H 12.829984 14.079457 12.365606 13.307115 4.502601 34 H 4.825388 6.747607 5.062707 6.237162 9.903484 35 H 5.126415 7.599465 6.466041 7.539985 9.703619 36 H 2.032257 2.070925 3.694035 3.309114 10.311034 37 H 5.326984 7.629761 6.498466 7.525953 6.767142 38 H 4.067777 6.156804 5.335169 6.177572 6.470130 39 H 3.336143 4.714565 2.469459 3.815007 7.674853 40 H 4.837086 6.939302 5.131055 6.392804 6.455043 41 H 2.816821 4.951048 3.826968 4.802436 9.697817 42 H 3.163189 5.681723 4.834360 5.769884 8.565378 43 H 3.363547 3.440039 1.086048 2.136338 8.079992 44 H 3.935465 2.188615 2.128355 1.083534 9.470462 31 32 33 34 35 31 H 0.000000 32 H 7.060084 0.000000 33 H 7.538876 3.857280 0.000000 34 H 9.350630 9.301482 12.465309 0.000000 35 H 7.930051 9.631405 12.044756 3.088214 0.000000 36 H 8.346920 11.752184 14.370494 6.634076 6.696387 37 H 4.516186 7.463860 9.271784 5.402306 3.482412 38 H 3.962038 7.779812 9.738848 5.700306 4.292366 39 H 7.687182 7.662469 11.001431 3.160962 4.827999 40 H 5.906900 6.326588 9.071248 3.713764 3.465542 41 H 8.460133 9.858950 12.845599 2.190304 3.040513 42 H 6.501353 9.184761 11.619877 3.732221 2.282801 43 H 8.363327 8.484373 11.865632 4.956575 6.695359 44 H 9.451088 10.433641 13.623495 7.014497 8.530224 36 37 38 39 40 36 H 0.000000 37 H 6.848174 0.000000 38 H 5.400521 1.796189 0.000000 39 H 5.282367 5.098656 4.577050 0.000000 40 H 6.779056 2.542162 3.044875 3.088597 0.000000 41 H 4.507600 4.876816 4.576785 2.843583 3.852720 42 H 4.715606 2.787837 2.551889 3.825589 3.039442 43 H 4.776187 6.689846 5.700041 2.106608 4.970706 44 H 4.220446 8.455963 7.105643 4.485137 7.189352 41 42 43 44 41 H 0.000000 42 H 2.387221 0.000000 43 H 4.185548 5.287506 0.000000 44 H 5.757543 6.810361 2.501265 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.888236 -0.447605 -0.941994 2 15 0 -1.530657 1.082293 -1.705439 3 15 0 -5.579158 -0.861377 1.348922 4 8 0 -2.840631 0.764803 -0.772875 5 8 0 -5.031731 0.045129 0.125416 6 8 0 -0.401091 0.900325 -0.604749 7 8 0 -3.135701 -1.648912 -0.205141 8 8 0 -1.355972 -0.231425 -2.604714 9 8 0 -6.985017 -0.185007 1.645984 10 8 0 -4.696642 -0.381362 2.584691 11 8 0 3.503299 2.024927 2.839348 12 8 0 2.488469 3.707411 0.861340 13 8 0 2.199057 0.162146 0.587573 14 8 0 -4.424099 -0.677357 -2.292660 15 8 0 -1.612563 2.366081 -2.422044 16 8 0 -5.580745 -2.317117 1.052772 17 8 0 4.861446 0.750602 -0.997809 18 8 0 6.893878 -3.338411 -1.117721 19 7 0 4.389894 -0.719076 0.724034 20 7 0 5.843831 -1.310336 -1.010868 21 6 0 0.845136 1.620556 -0.773034 22 6 0 3.399800 0.177782 1.331893 23 6 0 1.659963 1.487717 0.488477 24 6 0 3.819740 1.668875 1.507340 25 6 0 2.885843 2.404361 0.503726 26 6 0 4.990714 -0.351645 -0.492970 27 6 0 6.119873 -2.607347 -0.526805 28 6 0 4.583208 -1.985167 1.253586 29 6 0 5.395222 -2.908943 0.703406 30 1 0 -3.749004 -2.395805 -0.031701 31 1 0 -1.844771 -0.163856 -3.445470 32 1 0 -4.347876 -1.139097 3.083554 33 1 0 -7.715014 -0.696004 1.254713 34 1 0 4.131393 2.683727 3.158394 35 1 0 3.225006 4.311963 0.695799 36 1 0 6.305641 -1.048210 -1.877106 37 1 0 0.633166 2.676886 -0.958314 38 1 0 1.397973 1.190563 -1.615742 39 1 0 3.223413 -0.229619 2.333972 40 1 0 1.029469 1.714444 1.361005 41 1 0 4.879705 1.830167 1.285189 42 1 0 3.361087 2.359422 -0.479041 43 1 0 4.023291 -2.171158 2.165397 44 1 0 5.528571 -3.888999 1.145847 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2209185 0.0530063 0.0514231 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3647.1614353558 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.14922333 A.U. after 16 cycles Convg = 0.6201D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007919159 RMS 0.001518547 Step number 15 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.13D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00079 0.00248 0.00473 0.00687 0.01351 Eigenvalues --- 0.01581 0.01978 0.02116 0.02455 0.02476 Eigenvalues --- 0.02600 0.02628 0.02670 0.02774 0.02789 Eigenvalues --- 0.02817 0.03006 0.03138 0.03708 0.04292 Eigenvalues --- 0.04839 0.05124 0.05255 0.05326 0.05390 Eigenvalues --- 0.05410 0.05450 0.05472 0.05490 0.05506 Eigenvalues --- 0.05545 0.05685 0.05847 0.06036 0.06146 Eigenvalues --- 0.06222 0.06894 0.07869 0.08554 0.10043 Eigenvalues --- 0.11590 0.13080 0.13449 0.13592 0.13867 Eigenvalues --- 0.14050 0.14662 0.14824 0.15066 0.15431 Eigenvalues --- 0.15684 0.15989 0.15997 0.16000 0.16005 Eigenvalues --- 0.16010 0.16064 0.16087 0.16366 0.16423 Eigenvalues --- 0.16543 0.17668 0.18516 0.19789 0.20286 Eigenvalues --- 0.21254 0.21536 0.21672 0.21828 0.21876 Eigenvalues --- 0.22039 0.22399 0.22588 0.23026 0.23529 Eigenvalues --- 0.24516 0.24621 0.25021 0.25088 0.25218 Eigenvalues --- 0.25884 0.27347 0.27595 0.28079 0.33619 Eigenvalues --- 0.33877 0.34116 0.34305 0.34332 0.34829 Eigenvalues --- 0.37017 0.38176 0.38929 0.41603 0.42787 Eigenvalues --- 0.45278 0.47719 0.48497 0.49493 0.50814 Eigenvalues --- 0.51244 0.51506 0.52351 0.55365 0.56518 Eigenvalues --- 0.60199 0.61038 0.63188 0.65042 0.76940 Eigenvalues --- 0.77107 0.77169 0.80931 0.91812 0.93141 Eigenvalues --- 0.93438 0.94529 0.95209 0.95675 0.96861 Eigenvalues --- 0.98525 0.98793 0.99970 1.00106 1.00593 Eigenvalues --- 1.029941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.460 < 0.490 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.01908 -2.24053 1.26440 0.48227 -1.74836 DIIS coeff's: 1.46359 -0.24046 Cosine: 0.665 > 0.560 Length: 1.496 GDIIS step was calculated using 7 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.12402748 RMS(Int)= 0.01056689 Iteration 2 RMS(Cart)= 0.01542348 RMS(Int)= 0.00040944 Iteration 3 RMS(Cart)= 0.00025785 RMS(Int)= 0.00034217 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00034217 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04475 -0.00122 0.00272 -0.00148 0.00124 3.04599 R2 3.09923 0.00172 0.00034 0.00430 0.00464 3.10387 R3 3.01907 0.00271 0.00390 -0.00419 -0.00029 3.01878 R4 2.78004 0.00063 0.00029 0.00111 0.00140 2.78144 R5 3.09737 0.00388 0.00123 0.00138 0.00261 3.09998 R6 3.00017 0.00394 0.00583 0.00023 0.00606 3.00623 R7 3.02655 0.00598 0.00535 -0.00732 -0.00197 3.02458 R8 2.78268 0.00054 0.00020 0.00119 0.00139 2.78406 R9 3.05785 0.00313 0.00540 -0.00734 -0.00194 3.05591 R10 3.00113 0.00792 0.00971 -0.00549 0.00422 3.00536 R11 3.00958 0.00562 0.00587 0.00020 0.00607 3.01565 R12 2.80730 -0.00067 -0.00200 0.00322 0.00122 2.80852 R13 2.73856 0.00182 0.00010 -0.00112 -0.00103 2.73754 R14 1.85547 -0.00036 0.00062 0.00355 0.00417 1.85964 R15 1.84223 -0.00124 0.00168 -0.00024 0.00145 1.84367 R16 1.83907 -0.00110 0.00226 -0.00081 0.00145 1.84051 R17 1.83670 -0.00066 0.00268 -0.00003 0.00265 1.83935 R18 2.67325 0.00451 0.00337 -0.00104 0.00233 2.67558 R19 1.82269 0.00177 0.00090 0.00329 0.00419 1.82688 R20 2.66159 0.00139 -0.00466 0.00562 0.00096 2.66255 R21 1.82764 0.00185 0.00264 0.00231 0.00495 1.83259 R22 2.66983 0.00142 -0.00005 -0.00193 -0.00233 2.66750 R23 2.71068 -0.00020 -0.00005 0.00009 -0.00017 2.71051 R24 2.30401 0.00228 -0.00150 -0.00068 -0.00218 2.30183 R25 2.30106 0.00126 -0.00044 0.00071 0.00027 2.30133 R26 2.77354 0.00075 -0.00228 -0.00442 -0.00671 2.76684 R27 2.65713 -0.00114 0.00344 -0.00110 0.00242 2.65955 R28 2.61902 -0.00064 -0.00017 0.00120 0.00104 2.62006 R29 2.61515 -0.00199 0.00175 0.00129 0.00311 2.61826 R30 2.66763 0.00038 0.00245 -0.00146 0.00099 2.66862 R31 1.92005 -0.00143 0.00116 -0.00060 0.00055 1.92060 R32 2.84904 0.00155 0.00221 0.00087 0.00308 2.85212 R33 2.06585 0.00010 0.00159 -0.00082 0.00076 2.06662 R34 2.07068 -0.00055 -0.00128 -0.00022 -0.00150 2.06917 R35 2.94609 -0.00248 0.00125 -0.00825 -0.00702 2.93907 R36 2.07117 -0.00024 -0.00023 0.00126 0.00103 2.07220 R37 2.89273 0.00086 0.00501 -0.00116 0.00404 2.89677 R38 2.07890 -0.00068 -0.00067 -0.00029 -0.00096 2.07793 R39 2.93993 -0.00160 -0.00800 0.00261 -0.00506 2.93488 R40 2.06913 -0.00092 -0.00276 0.00339 0.00064 2.06977 R41 2.06466 0.00125 0.00503 0.00255 0.00758 2.07224 R42 2.75764 -0.00266 0.00235 0.00027 0.00253 2.76017 R43 2.54617 0.00073 0.00002 -0.00019 -0.00024 2.54593 R44 2.05233 -0.00104 0.00177 -0.00096 0.00081 2.05314 R45 2.04758 -0.00131 0.00119 -0.00084 0.00035 2.04794 A1 1.73042 -0.00036 -0.00036 0.00265 0.00230 1.73273 A2 1.78354 0.00085 0.00050 -0.00319 -0.00261 1.78093 A3 2.03837 -0.00065 -0.00032 -0.00012 -0.00048 2.03789 A4 1.82777 -0.00050 0.00583 -0.01112 -0.00526 1.82251 A5 1.97197 0.00057 -0.00797 0.00870 0.00072 1.97269 A6 2.06871 0.00004 0.00284 0.00156 0.00438 2.07309 A7 1.72336 0.00163 0.01043 -0.00429 0.00612 1.72948 A8 1.82116 -0.00163 0.00152 -0.01464 -0.01311 1.80805 A9 1.98374 0.00009 -0.00989 0.01403 0.00412 1.98786 A10 1.79021 0.00056 0.00062 0.00484 0.00553 1.79574 A11 2.06791 -0.00083 -0.00359 -0.00135 -0.00505 2.06286 A12 2.03526 0.00026 0.00300 -0.00116 0.00188 2.03714 A13 1.77452 0.00119 -0.00284 0.00666 0.00390 1.77842 A14 1.80327 -0.00048 -0.00846 0.01041 0.00199 1.80527 A15 1.98078 -0.00018 0.00371 -0.00368 -0.00004 1.98074 A16 1.78957 -0.00024 -0.00304 -0.00139 -0.00433 1.78524 A17 2.04169 0.00057 0.00278 0.00368 0.00645 2.04814 A18 2.03827 -0.00074 0.00521 -0.01254 -0.00735 2.03092 A19 2.22143 0.00087 0.04522 -0.02018 0.02503 2.24646 A20 2.16480 0.00112 0.04622 -0.01164 0.03459 2.19939 A21 2.06504 0.00298 0.01142 0.01412 0.02555 2.09059 A22 1.93824 -0.00134 -0.00257 -0.01172 -0.01429 1.92395 A23 1.95272 -0.00078 0.00094 -0.00805 -0.00711 1.94561 A24 1.94463 0.00027 0.00363 -0.00045 0.00318 1.94781 A25 1.94135 -0.00003 0.00257 -0.00293 -0.00036 1.94099 A26 1.91528 -0.00230 -0.00639 -0.01009 -0.01648 1.89880 A27 1.89651 -0.00065 -0.00536 0.00662 0.00126 1.89778 A28 1.92365 -0.00171 -0.00978 -0.00636 -0.01927 1.90438 A29 2.07949 0.00663 0.00732 -0.00225 0.00478 2.08427 A30 2.08757 -0.00539 -0.00525 0.00264 -0.00284 2.08473 A31 2.10578 -0.00124 -0.00060 0.00146 0.00082 2.10661 A32 2.25070 0.00013 0.00097 0.00060 0.00164 2.25234 A33 2.00483 -0.00006 -0.00048 -0.00246 -0.00303 2.00180 A34 2.02696 -0.00007 -0.00039 0.00171 0.00122 2.02817 A35 1.90056 -0.00107 -0.00080 -0.00871 -0.00947 1.89108 A36 1.91046 0.00015 -0.00303 0.00736 0.00435 1.91481 A37 1.90514 0.00039 0.00245 0.00313 0.00562 1.91076 A38 1.90895 0.00051 0.00162 0.00433 0.00596 1.91491 A39 1.91374 0.00051 0.00332 -0.00151 0.00182 1.91556 A40 1.92481 -0.00051 -0.00362 -0.00465 -0.00828 1.91653 A41 1.92663 -0.00289 -0.01491 0.00489 -0.00934 1.91729 A42 1.87424 0.00087 0.00471 -0.00063 0.00241 1.87665 A43 1.91855 0.00092 0.00865 -0.00033 0.00874 1.92729 A44 2.03683 0.00354 0.00753 -0.00618 0.00206 2.03889 A45 1.83391 -0.00077 0.00289 0.00257 0.00518 1.83908 A46 1.87127 -0.00171 -0.00812 -0.00026 -0.00826 1.86301 A47 1.92021 -0.00007 -0.00452 -0.00362 -0.00754 1.91268 A48 1.82524 0.00062 -0.00711 -0.00269 -0.01086 1.81438 A49 1.92950 -0.00071 0.00204 -0.00132 0.00090 1.93040 A50 1.96968 -0.00021 0.00495 0.00473 0.01027 1.97995 A51 1.91318 0.00043 -0.00004 0.00401 0.00364 1.91683 A52 1.90462 -0.00009 0.00453 -0.00150 0.00294 1.90756 A53 1.86131 -0.00183 0.00909 -0.03078 -0.02145 1.83985 A54 1.93281 0.00129 -0.00080 0.01855 0.01803 1.95084 A55 1.95036 0.00029 0.00358 -0.00494 -0.00135 1.94900 A56 1.79042 0.00073 -0.00671 0.01179 0.00400 1.79443 A57 1.95932 0.00034 -0.00061 0.00077 0.00067 1.95999 A58 1.96123 -0.00082 -0.00525 0.00441 -0.00045 1.96078 A59 1.90772 0.00078 0.01689 -0.00295 0.01421 1.92194 A60 2.02968 -0.00106 -0.01593 -0.00087 -0.01611 2.01357 A61 1.97052 -0.00087 -0.00728 -0.00334 -0.00975 1.96078 A62 1.77630 -0.00050 -0.00232 0.00114 -0.00264 1.77366 A63 1.89099 0.00065 0.00414 -0.00285 0.00145 1.89244 A64 1.87519 0.00115 0.00487 0.00908 0.01450 1.88969 A65 2.15235 0.00102 0.00221 -0.00156 0.00001 2.15235 A66 2.13731 -0.00157 0.00099 0.00396 0.00434 2.14165 A67 1.98920 0.00087 -0.00036 -0.00037 -0.00101 1.98819 A68 2.10542 -0.00018 0.00042 0.00017 0.00069 2.10610 A69 2.21514 0.00027 0.00042 -0.00059 -0.00007 2.21507 A70 1.96261 -0.00009 -0.00102 0.00040 -0.00060 1.96201 A71 2.15840 0.00081 0.00181 -0.00044 0.00136 2.15976 A72 1.98813 0.00069 0.00028 0.00301 0.00330 1.99143 A73 2.13663 -0.00150 -0.00216 -0.00249 -0.00463 2.13199 A74 2.09648 -0.00037 -0.00000 -0.00003 -0.00016 2.09632 A75 2.06015 0.00069 -0.00027 0.00018 -0.00005 2.06010 A76 2.12653 -0.00032 0.00026 -0.00020 0.00010 2.12663 D1 -2.96296 0.00137 -0.04474 0.14341 0.09866 -2.86430 D2 1.44669 0.00180 -0.05097 0.15511 0.10416 1.55085 D3 -0.84018 0.00150 -0.05495 0.15586 0.10090 -0.73928 D4 -2.18750 0.00091 0.20839 -0.16774 0.04075 -2.14675 D5 -0.35013 0.00157 0.21046 -0.17294 0.03744 -0.31268 D6 1.92544 0.00163 0.21301 -0.17346 0.03953 1.96497 D7 2.89288 -0.00025 0.00416 -0.02007 -0.01592 2.87696 D8 1.09524 0.00000 0.00267 -0.01875 -0.01608 1.07916 D9 -1.12206 -0.00035 0.00626 -0.02193 -0.01567 -1.13773 D10 -2.04208 -0.00026 0.14654 -0.18087 -0.03415 -2.07623 D11 -0.20140 0.00046 0.15098 -0.18045 -0.02950 -0.23090 D12 2.03411 -0.00038 0.14956 -0.18364 -0.03424 1.99987 D13 -2.67615 -0.00118 -0.12152 0.14089 0.01943 -2.65671 D14 1.74085 -0.00006 -0.12611 0.15634 0.03020 1.77105 D15 -0.52854 -0.00030 -0.12810 0.15460 0.02647 -0.50207 D16 1.58308 -0.00173 -0.08327 0.06649 -0.01675 1.56634 D17 -2.90980 -0.00027 -0.07148 0.05922 -0.01228 -2.92208 D18 -0.62054 -0.00070 -0.07358 0.06073 -0.01288 -0.63341 D19 -2.76159 0.00178 -0.02547 0.20025 0.17471 -2.58688 D20 1.67050 0.00181 -0.01926 0.19675 0.17756 1.84806 D21 -0.55363 0.00321 -0.02189 0.20729 0.18539 -0.36823 D22 1.75840 -0.00045 -0.08283 0.06816 -0.01463 1.74378 D23 -2.66297 -0.00067 -0.09337 0.08079 -0.01260 -2.67557 D24 -0.40907 -0.00146 -0.08704 0.06561 -0.02145 -0.43052 D25 -2.32340 0.00059 -0.09527 0.12346 0.02809 -2.29531 D26 2.12013 -0.00046 -0.08907 0.11368 0.02467 2.14480 D27 -0.13590 -0.00049 -0.09393 0.11876 0.02486 -0.11103 D28 2.97330 -0.00003 0.01631 -0.00762 0.00869 2.98199 D29 0.88718 -0.00010 0.01659 -0.01202 0.00457 0.89175 D30 -1.22110 0.00019 0.02135 -0.01279 0.00856 -1.21254 D31 2.59236 0.00138 -0.09167 0.33756 0.24630 2.83866 D32 -1.75564 0.00188 -0.09553 0.34394 0.24791 -1.50773 D33 0.44525 0.00201 -0.09999 0.36027 0.26037 0.70561 D34 -2.94367 0.00039 0.23074 -0.17781 0.05283 -2.89084 D35 1.34163 0.00113 0.23311 -0.17665 0.05619 1.39782 D36 -0.83766 0.00120 0.24344 -0.18569 0.05812 -0.77953 D37 -2.43537 -0.00339 -0.02530 -0.07944 -0.10454 -2.53991 D38 -0.19749 -0.00026 -0.02284 -0.08437 -0.10663 -0.30412 D39 1.83269 -0.00132 -0.02528 -0.08520 -0.11047 1.72222 D40 2.65872 0.00005 0.03162 0.05341 0.08489 2.74361 D41 0.53886 -0.00002 0.03223 0.05129 0.08294 0.62180 D42 -1.50889 0.00009 0.02993 0.05519 0.08508 -1.42382 D43 1.24811 0.00065 -0.01481 0.02559 0.01035 1.25847 D44 -0.89760 -0.00082 -0.01416 0.02709 0.01334 -0.88426 D45 -2.96745 -0.00017 -0.01040 0.02915 0.01884 -2.94862 D46 -1.74047 0.00077 -0.02302 0.01189 -0.01161 -1.75208 D47 2.39700 -0.00070 -0.02237 0.01338 -0.00862 2.38838 D48 0.32715 -0.00005 -0.01861 0.01544 -0.00312 0.32402 D49 0.16408 -0.00166 -0.02185 -0.01381 -0.03537 0.12871 D50 -3.07537 0.00189 0.00650 0.00923 0.01582 -3.05955 D51 -3.13217 -0.00214 -0.01382 0.00015 -0.01345 3.13757 D52 -0.08843 0.00141 0.01453 0.02318 0.03774 -0.05069 D53 3.05242 -0.00001 0.00593 -0.00441 0.00170 3.05413 D54 -0.09623 0.00002 -0.00211 0.00894 0.00699 -0.08925 D55 0.06619 -0.00059 -0.00294 -0.01800 -0.02089 0.04530 D56 -3.08246 -0.00056 -0.01098 -0.00465 -0.01561 -3.09808 D57 3.11539 0.00225 0.01080 0.00983 0.02094 3.13633 D58 0.07070 -0.00143 -0.01697 -0.01264 -0.02962 0.04108 D59 -0.06835 0.00239 0.01009 0.00553 0.01586 -0.05249 D60 -3.11304 -0.00129 -0.01768 -0.01694 -0.03470 3.13545 D61 3.12602 0.00039 -0.00187 0.00039 -0.00153 3.12449 D62 -0.02194 0.00059 0.00643 -0.00413 0.00234 -0.01960 D63 0.02703 0.00025 -0.00117 0.00482 0.00370 0.03073 D64 -3.12094 0.00045 0.00713 0.00031 0.00757 -3.11337 D65 1.27990 -0.00041 0.01644 -0.04465 -0.02783 1.25206 D66 -2.97211 0.00019 0.00777 -0.04745 -0.04003 -3.01213 D67 -0.84541 0.00024 0.01685 -0.04327 -0.02645 -0.87186 D68 -2.91623 -0.00057 0.01327 -0.03836 -0.02472 -2.94095 D69 -0.88504 0.00003 0.00460 -0.04116 -0.03692 -0.92196 D70 1.24165 0.00008 0.01367 -0.03698 -0.02334 1.21831 D71 -0.80354 -0.00055 0.01189 -0.04231 -0.03004 -0.83358 D72 1.22764 0.00005 0.00322 -0.04511 -0.04223 1.18541 D73 -2.92885 0.00010 0.01230 -0.04094 -0.02865 -2.95750 D74 1.81734 0.00122 0.00205 0.09556 0.09750 1.91484 D75 -0.21517 0.00019 0.00232 0.08184 0.08420 -0.13097 D76 -2.32433 0.00055 0.01293 0.06901 0.08194 -2.24239 D77 -2.29325 0.00065 -0.00843 0.09708 0.08852 -2.20474 D78 1.95742 -0.00038 -0.00816 0.08337 0.07522 2.03264 D79 -0.15174 -0.00002 0.00245 0.07053 0.07296 -0.07878 D80 -0.24374 0.00059 -0.00619 0.09641 0.09035 -0.15339 D81 -2.27625 -0.00045 -0.00592 0.08269 0.07705 -2.19919 D82 1.89777 -0.00008 0.00469 0.06986 0.07480 1.97257 D83 -2.79877 0.00100 -0.02072 0.00761 -0.01296 -2.81173 D84 -0.64269 -0.00014 -0.03239 0.00580 -0.02639 -0.66908 D85 1.33056 0.00116 -0.02655 0.01540 -0.01085 1.31970 D86 1.39752 0.00081 -0.01355 0.01115 -0.00242 1.39510 D87 -2.72959 -0.00033 -0.02522 0.00935 -0.01585 -2.74544 D88 -0.75634 0.00097 -0.01939 0.01894 -0.00031 -0.75666 D89 -0.73400 0.00046 -0.01999 0.00391 -0.01629 -0.75029 D90 1.42208 -0.00067 -0.03166 0.00211 -0.02973 1.39236 D91 -2.88786 0.00063 -0.02582 0.01170 -0.01419 -2.90205 D92 0.60016 0.00100 0.02054 -0.03206 -0.01140 0.58875 D93 -1.47089 0.00092 0.01009 -0.02876 -0.01887 -1.48976 D94 2.82726 -0.00001 0.00475 -0.02941 -0.02467 2.80259 D95 2.58069 -0.00020 0.02709 -0.05370 -0.02657 2.55412 D96 0.50964 -0.00028 0.01664 -0.05041 -0.03404 0.47561 D97 -1.47539 -0.00121 0.01130 -0.05106 -0.03983 -1.51523 D98 -1.59465 0.00023 0.01976 -0.04335 -0.02354 -1.61819 D99 2.61749 0.00015 0.00931 -0.04005 -0.03101 2.58648 D100 0.63245 -0.00078 0.00397 -0.04070 -0.03680 0.59565 D101 3.12412 0.00063 0.01596 0.00617 0.02211 -3.13696 D102 -0.02368 0.00028 0.01364 -0.00200 0.01165 -0.01203 D103 -0.01061 0.00042 0.00696 0.01102 0.01794 0.00732 D104 3.12478 0.00006 0.00464 0.00285 0.00748 3.13226 D105 -0.01225 -0.00044 -0.00866 -0.00061 -0.00929 -0.02154 D106 3.13578 -0.00007 -0.00623 0.00787 0.00158 3.13736 D107 3.13699 -0.00048 -0.00004 -0.01509 -0.01502 3.12197 D108 0.00184 -0.00011 0.00239 -0.00661 -0.00415 -0.00231 Item Value Threshold Converged? Maximum Force 0.007919 0.002500 NO RMS Force 0.001519 0.001667 YES Maximum Displacement 0.787027 0.010000 NO RMS Displacement 0.128806 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.931993 0.000000 3 P 2.904562 5.453075 0.000000 4 O 1.611869 1.640439 3.827403 0.000000 5 O 1.642497 4.084451 1.617119 2.479837 0.000000 6 O 3.791057 1.590829 5.886580 2.458971 4.817060 7 O 1.597471 3.581429 3.033307 2.494839 2.560609 8 O 3.056391 1.600538 5.887557 2.546953 4.594678 9 O 4.021720 6.554811 1.590368 4.933741 2.490909 10 O 3.745292 5.646050 1.595811 4.078604 2.522058 11 O 8.669180 6.877436 9.680607 7.410279 9.214031 12 O 7.893718 5.520932 9.336069 6.370257 8.473187 13 O 6.290412 4.448355 7.959711 5.213670 7.276011 14 O 1.471877 3.431241 3.866530 2.627004 2.599140 15 O 3.916365 1.473263 6.312766 2.611424 4.808891 16 O 3.213443 5.926278 1.486203 4.429482 2.596082 17 O 8.935161 6.590221 10.959892 7.807502 10.104298 18 O 11.128949 9.604257 12.964161 10.542738 12.440273 19 N 8.402203 6.662065 10.000052 7.477806 9.453629 20 N 9.803823 7.896026 11.748528 8.965983 11.069850 21 C 5.207849 2.630330 7.263996 3.796209 6.187222 22 C 7.602915 5.834505 9.044777 6.539297 8.495794 23 C 6.061034 3.902530 7.710796 4.722910 6.890316 24 C 8.350036 6.277117 9.763056 7.077226 9.123655 25 C 7.521877 5.148629 9.159663 6.110227 8.315121 26 C 8.944778 6.899889 10.837807 7.964802 10.123443 27 C 10.213907 8.639360 11.991798 9.548130 11.467810 28 C 8.774756 7.426868 10.174189 8.058029 9.809209 29 C 9.646302 8.352346 11.139360 9.042753 10.778404 30 H 2.146561 4.523923 2.785873 3.364329 2.739387 31 H 3.238130 2.157992 6.142290 2.974002 4.754228 32 H 4.237203 6.080282 2.148937 4.587066 3.254006 33 H 4.347928 7.067507 2.149034 5.481688 3.004334 34 H 9.449715 7.548611 10.436343 8.124663 9.943644 35 H 8.778662 6.291881 10.280809 7.237844 9.381263 36 H 10.323594 8.268927 12.422183 9.461351 11.649089 37 H 5.532418 2.824992 7.520362 3.988169 6.350647 38 H 5.638804 2.958526 7.950141 4.365775 6.813638 39 H 7.699279 6.283405 8.809268 6.734668 8.451141 40 H 5.850534 4.055941 7.126111 4.514425 6.442412 41 H 9.314643 7.120365 10.826535 8.039650 10.153560 42 H 7.834354 5.248068 9.741873 6.439582 8.779440 43 H 8.499092 7.427423 9.615161 7.845837 9.400367 44 H 10.099981 9.069004 11.427811 9.632381 11.196775 6 7 8 9 10 6 O 0.000000 7 O 3.850465 0.000000 8 O 2.495664 3.428020 0.000000 9 O 7.176113 4.498129 7.056706 0.000000 10 O 5.734529 3.697331 6.391996 2.481133 0.000000 11 O 5.342169 8.178352 7.668460 11.000771 8.753448 12 O 4.327934 7.917383 6.578546 10.480981 8.572902 13 O 2.921682 5.722651 4.772212 9.416394 7.519930 14 O 4.639069 2.642412 3.079707 4.643072 4.997394 15 O 2.629791 4.891574 2.617762 7.170310 6.473894 16 O 6.257769 2.721060 6.004321 2.628662 2.619493 17 O 5.372986 8.508736 6.633383 12.386459 10.610207 18 O 8.475401 10.187065 9.026461 14.531089 12.819883 19 N 5.214827 7.614843 6.686102 11.518601 9.547799 20 N 6.694208 9.071325 7.571486 13.272042 11.503041 21 C 1.448642 5.279970 3.451150 8.515813 6.972542 22 C 4.283322 6.927306 6.174846 10.512713 8.454815 23 C 2.398583 5.820488 4.667194 9.043828 7.169556 24 C 4.767143 7.901479 6.889972 11.132079 9.038895 25 C 3.786188 7.349260 5.921613 10.442140 8.529268 26 C 5.601342 8.308626 6.807684 12.329808 10.494645 27 C 7.424599 9.291111 8.195294 13.555725 11.769959 28 C 6.006434 7.767634 7.296387 11.737149 9.748306 29 C 7.034894 8.585712 8.010637 12.719182 10.827026 30 H 4.830115 0.984077 4.253258 4.192467 3.700627 31 H 3.365309 3.889897 0.975630 7.159162 6.821264 32 H 5.958572 3.812890 6.735002 3.161805 0.973341 33 H 7.780457 4.789500 7.387338 0.973958 3.318353 34 H 6.064495 9.042734 8.414548 11.701483 9.453212 35 H 5.170080 8.838830 7.303403 11.401601 9.520283 36 H 7.178277 9.690173 7.884620 13.921705 12.236328 37 H 2.088818 5.867231 3.943416 8.632045 7.172011 38 H 2.086945 5.682339 3.316890 9.223618 7.813501 39 H 4.704419 6.880368 6.673628 10.288300 8.105072 40 H 2.568664 5.592135 5.034175 8.425507 6.405986 41 H 5.662458 8.867065 7.636439 12.202849 10.128884 42 H 4.044264 7.726065 5.837854 11.025465 9.252691 43 H 5.968651 7.396701 7.396554 11.175994 9.099890 44 H 7.777581 8.917443 8.659641 13.016803 11.133503 11 12 13 14 15 11 O 0.000000 12 O 2.785376 0.000000 13 O 3.235474 3.571918 0.000000 14 O 9.810159 8.837024 7.210296 0.000000 15 O 7.405719 5.529327 5.324697 4.146829 0.000000 16 O 9.998997 9.937372 8.041997 4.013175 7.000550 17 O 4.254905 4.339400 3.143993 9.560508 7.043677 18 O 7.412140 8.614725 6.080533 11.628295 10.481396 19 N 3.521778 4.838883 2.353726 9.243323 7.510984 20 N 5.555183 6.406286 4.230729 10.377212 8.621939 21 C 4.529312 3.143420 2.405574 5.958184 3.072970 22 C 2.365226 3.659647 1.411579 8.579360 6.640069 23 C 3.059744 2.412628 1.434339 7.017069 4.490816 24 C 1.415856 2.504446 2.394487 9.341349 6.783000 25 C 2.459291 1.408959 2.338313 8.421979 5.431653 26 C 4.310894 5.033657 3.034409 9.619539 7.574702 27 C 6.227980 7.476030 4.913608 10.807852 9.526993 28 C 4.366983 6.074604 3.269517 9.634655 8.441962 29 C 5.616118 7.246432 4.425090 10.386079 9.377516 30 H 8.978481 8.853429 6.563799 2.919030 5.789768 31 H 8.578470 7.322093 5.707181 2.814271 2.737723 32 H 8.548648 8.681107 7.401120 5.538521 7.043205 33 H 11.787320 11.282593 10.039645 4.717196 7.704754 34 H 0.966741 2.809433 4.086764 10.581707 7.934984 35 H 3.177266 0.969765 4.276474 9.663349 6.168350 36 H 6.249617 6.797518 4.921422 10.791756 8.874960 37 H 4.836678 2.841123 3.343324 6.240893 2.741858 38 H 5.022690 3.690063 2.566404 6.178648 3.342161 39 H 2.276893 4.200051 2.067706 8.794366 7.197832 40 H 2.911826 2.547014 2.092000 6.973197 4.686874 41 H 2.085551 3.064342 3.205736 10.237670 7.545932 42 H 3.355893 2.088636 2.693179 8.573937 5.415397 43 H 4.203117 6.177500 3.354520 9.473778 8.526265 44 H 6.384513 8.190599 5.265754 10.847135 10.179020 16 17 18 19 20 16 O 0.000000 17 O 11.015132 0.000000 18 O 12.497142 4.572123 0.000000 19 N 9.878500 2.312534 4.067528 0.000000 20 N 11.518574 2.286322 2.287317 2.341221 0.000000 21 C 7.678461 4.272675 7.948863 4.561761 5.939605 22 C 9.092714 2.811347 5.527750 1.464146 3.698249 23 C 8.056689 3.695111 7.338478 3.530939 5.312760 24 C 10.016178 2.870445 6.440924 2.572453 4.398569 25 C 9.563438 3.088213 7.263768 3.509909 5.069761 26 C 10.747918 1.218076 3.599314 1.407372 1.385525 27 C 11.602835 3.620217 1.217813 2.852446 1.412173 28 C 9.870453 3.554805 3.577836 1.386474 2.678640 29 C 10.711147 4.073192 2.398581 2.410944 2.387601 30 H 2.039143 9.352643 10.730179 8.340170 9.769176 31 H 6.281560 7.372620 9.720735 7.575089 8.310745 32 H 2.645011 10.535455 12.489266 9.281103 11.282247 33 H 2.704803 12.975542 14.931477 12.098860 13.766262 34 H 10.830405 4.639716 7.941064 4.224780 6.053959 35 H 10.895104 4.382470 8.773878 5.205120 6.533306 36 H 12.217204 2.470935 2.486079 3.248274 1.016338 37 H 8.120768 4.864607 8.852370 5.417043 6.752458 38 H 8.244230 3.718372 7.333963 4.365070 5.336398 39 H 8.810106 3.843051 5.922704 2.048747 4.387138 40 H 7.561325 4.665339 8.103636 4.154055 6.169946 41 H 11.049627 2.475628 6.048972 2.649330 3.990995 42 H 10.104157 2.427649 6.887265 3.556788 4.619906 43 H 9.291292 4.390060 4.513795 2.081577 3.762054 44 H 10.881802 5.156855 2.701504 3.395782 3.377727 21 22 23 24 25 21 C 0.000000 22 C 3.615187 0.000000 23 C 1.509276 2.318574 0.000000 24 C 3.755294 1.555289 2.391890 0.000000 25 C 2.543336 2.429470 1.532907 1.553070 0.000000 26 C 4.736144 2.479673 3.996479 3.071767 3.689145 27 C 6.876482 4.312461 6.176640 5.266258 6.121244 28 C 5.614291 2.462104 4.595257 3.733272 4.787106 29 C 6.657065 3.724971 5.781361 4.901593 5.918881 30 H 6.253904 7.711153 6.741375 8.750215 8.273796 31 H 4.237121 7.105713 5.546813 7.772423 6.731364 32 H 7.171367 8.231140 7.194452 8.900968 8.556387 33 H 9.160675 11.165762 9.744622 11.861706 11.176702 34 H 5.136707 3.207447 3.750682 1.954772 2.838500 35 H 3.886621 4.192606 3.244763 2.839238 1.950208 36 H 6.337474 4.499192 5.871041 5.009840 5.510898 37 H 1.093607 4.389131 2.141860 4.177863 2.734673 38 H 1.094959 3.744371 2.143342 3.989252 2.854170 39 H 4.282712 1.096562 2.904869 2.145686 3.189766 40 H 2.147739 2.765958 1.099595 2.776891 2.161678 41 H 4.536463 2.216142 3.325155 1.095277 2.214733 42 H 2.656159 2.869568 2.148276 2.163881 1.096580 43 H 5.750466 2.567553 4.631085 3.894156 4.996588 44 H 7.535808 4.589446 6.652470 5.818006 6.885951 26 27 28 29 30 26 C 0.000000 27 C 2.525708 0.000000 28 C 2.428047 2.433694 0.000000 29 C 2.855287 1.460618 1.347248 0.000000 30 H 9.078340 9.881267 8.367825 9.122054 0.000000 31 H 7.603200 8.952028 8.194043 8.848050 4.604057 32 H 10.317579 11.448324 9.360522 10.419719 3.731321 33 H 12.886633 14.002786 12.264635 13.182451 4.326216 34 H 4.835989 6.795443 5.109385 6.286701 9.858579 35 H 5.209688 7.683318 6.492799 7.587693 9.783136 36 H 2.032049 2.072383 3.694606 3.310991 10.408497 37 H 5.506178 7.783222 6.551606 7.618157 6.849964 38 H 4.252122 6.343757 5.451185 6.330780 6.636199 39 H 3.338941 4.716377 2.468102 3.813537 7.587689 40 H 4.858383 6.911947 5.049492 6.325522 6.479049 41 H 2.777846 4.949486 3.832740 4.806255 9.715773 42 H 3.309916 5.826133 4.923793 5.884972 8.666168 43 H 3.367741 3.439867 1.086474 2.133897 7.940818 44 H 3.938911 2.189938 2.128456 1.083721 9.355274 31 32 33 34 35 31 H 0.000000 32 H 7.250441 0.000000 33 H 7.404502 3.875360 0.000000 34 H 9.295892 9.279089 12.517138 0.000000 35 H 8.003405 9.639971 12.205087 2.937953 0.000000 36 H 8.545804 12.068391 14.401416 6.663824 6.819800 37 H 4.579229 7.479020 9.321106 5.282994 3.510642 38 H 4.033602 8.004262 9.797251 5.615487 4.257712 39 H 7.636296 7.773447 10.954867 3.198938 4.799413 40 H 5.923875 6.402347 9.184336 3.617097 3.496140 41 H 8.484708 9.986928 12.921434 2.235998 3.061703 42 H 6.574158 9.324185 11.713975 3.645695 2.261691 43 H 8.331137 8.636654 11.718332 5.012870 6.696596 44 H 9.491400 10.650353 13.439919 7.069413 8.567895 36 37 38 39 40 36 H 0.000000 37 H 7.074141 0.000000 38 H 5.609868 1.790676 0.000000 39 H 5.285442 5.046578 4.586990 0.000000 40 H 6.810130 2.542112 3.049718 2.959897 0.000000 41 H 4.488500 4.910611 4.571866 2.862018 3.837272 42 H 4.883391 2.838356 2.545133 3.836058 3.047587 43 H 4.777350 6.686459 5.777413 2.107404 4.852662 44 H 4.222818 8.527827 7.251972 4.482401 7.102557 41 42 43 44 41 H 0.000000 42 H 2.390668 0.000000 43 H 4.204799 5.349602 0.000000 44 H 5.766486 6.918709 2.497300 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.860146 -0.491578 -0.947689 2 15 0 -1.552070 1.159867 -1.683962 3 15 0 -5.598381 -0.885741 1.345705 4 8 0 -2.816834 0.718872 -0.736897 5 8 0 -5.029760 -0.019292 0.104331 6 8 0 -0.371756 0.959733 -0.636325 7 8 0 -3.122927 -1.699724 -0.206877 8 8 0 -1.368569 -0.086689 -2.670952 9 8 0 -7.111556 -0.401587 1.417573 10 8 0 -4.953403 -0.174641 2.620442 11 8 0 3.548839 1.892286 2.870532 12 8 0 2.519809 3.714124 1.031967 13 8 0 2.234918 0.202403 0.444383 14 8 0 -4.365274 -0.700786 -2.314254 15 8 0 -1.709157 2.483742 -2.311006 16 8 0 -5.354241 -2.345488 1.210300 17 8 0 4.987082 0.758689 -0.970123 18 8 0 6.880691 -3.400602 -1.107398 19 7 0 4.378606 -0.739831 0.682755 20 7 0 5.907317 -1.334184 -0.987905 21 6 0 0.836613 1.750005 -0.754140 22 6 0 3.384698 0.165621 1.262434 23 6 0 1.675313 1.522596 0.479870 24 6 0 3.832308 1.634817 1.507447 25 6 0 2.899783 2.441073 0.562791 26 6 0 5.071307 -0.353113 -0.479704 27 6 0 6.113555 -2.653246 -0.527718 28 6 0 4.510914 -2.022667 1.191811 29 6 0 5.325471 -2.956979 0.663951 30 1 0 -3.753816 -2.438470 -0.049898 31 1 0 -1.905551 0.015509 -3.479073 32 1 0 -4.548587 -0.825998 3.219816 33 1 0 -7.712591 -1.039119 0.992245 34 1 0 4.044943 2.673688 3.149600 35 1 0 3.243974 4.336883 0.864037 36 1 0 6.409355 -1.069318 -1.830963 37 1 0 0.578014 2.809565 -0.834364 38 1 0 1.393297 1.435573 -1.643055 39 1 0 3.142492 -0.258702 2.244133 40 1 0 1.058430 1.657317 1.380102 41 1 0 4.892056 1.790092 1.278412 42 1 0 3.368228 2.484556 -0.427742 43 1 0 3.896661 -2.218489 2.066325 44 1 0 5.407916 -3.950172 1.089652 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2177544 0.0527570 0.0509313 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3635.5582147814 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.15225899 A.U. after 13 cycles Convg = 0.5954D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006457422 RMS 0.001361016 Step number 16 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.63D+00 RLast= 7.02D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00075 0.00247 0.00463 0.00567 0.00926 Eigenvalues --- 0.01381 0.02029 0.02133 0.02455 0.02515 Eigenvalues --- 0.02599 0.02658 0.02670 0.02784 0.02802 Eigenvalues --- 0.02848 0.03139 0.03409 0.03791 0.04206 Eigenvalues --- 0.04750 0.05075 0.05217 0.05292 0.05365 Eigenvalues --- 0.05396 0.05451 0.05471 0.05481 0.05512 Eigenvalues --- 0.05558 0.05832 0.05868 0.05988 0.06218 Eigenvalues --- 0.06734 0.07060 0.07986 0.08574 0.09945 Eigenvalues --- 0.11539 0.13079 0.13460 0.13593 0.13837 Eigenvalues --- 0.14141 0.14646 0.14830 0.15155 0.15379 Eigenvalues --- 0.15531 0.15919 0.15990 0.15996 0.16003 Eigenvalues --- 0.16007 0.16033 0.16101 0.16339 0.16530 Eigenvalues --- 0.16849 0.17588 0.18210 0.19681 0.20184 Eigenvalues --- 0.21289 0.21533 0.21718 0.21832 0.21937 Eigenvalues --- 0.22033 0.22409 0.22860 0.22973 0.23507 Eigenvalues --- 0.24562 0.24688 0.24899 0.25053 0.25350 Eigenvalues --- 0.26692 0.26984 0.27590 0.28072 0.33623 Eigenvalues --- 0.33883 0.34159 0.34308 0.34323 0.34829 Eigenvalues --- 0.36544 0.38165 0.38811 0.41205 0.42776 Eigenvalues --- 0.43493 0.47718 0.48495 0.49442 0.50344 Eigenvalues --- 0.51336 0.51402 0.51607 0.54918 0.56671 Eigenvalues --- 0.60196 0.61040 0.62339 0.64730 0.76939 Eigenvalues --- 0.77108 0.77178 0.79586 0.91981 0.92664 Eigenvalues --- 0.93411 0.94459 0.94722 0.95535 0.96776 Eigenvalues --- 0.97983 0.98847 0.99885 1.00082 1.00111 Eigenvalues --- 1.027791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.18245 -0.06044 -0.12200 Cosine: 0.974 > 0.840 Length: 1.062 GDIIS step was calculated using 3 of the last 16 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.535 Iteration 1 RMS(Cart)= 0.20728084 RMS(Int)= 0.02732866 Iteration 2 RMS(Cart)= 0.03376142 RMS(Int)= 0.00415057 Iteration 3 RMS(Cart)= 0.00418579 RMS(Int)= 0.00012337 Iteration 4 RMS(Cart)= 0.00008030 RMS(Int)= 0.00009191 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009191 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04599 -0.00283 0.00032 0.00088 0.00121 3.04720 R2 3.10387 0.00094 0.00100 0.00871 0.00971 3.11358 R3 3.01878 0.00087 -0.00004 0.00142 0.00138 3.02017 R4 2.78144 0.00010 0.00022 0.00143 0.00164 2.78309 R5 3.09998 0.00195 0.00057 0.00668 0.00725 3.10723 R6 3.00623 -0.00002 0.00070 0.00397 0.00467 3.01090 R7 3.02458 0.00646 -0.00047 0.00214 0.00168 3.02626 R8 2.78406 -0.00029 0.00022 0.00110 0.00131 2.78538 R9 3.05591 0.00372 -0.00043 0.00073 0.00030 3.05621 R10 3.00536 0.00625 0.00011 0.00381 0.00392 3.00928 R11 3.01565 0.00232 0.00067 0.00563 0.00629 3.02194 R12 2.80852 -0.00107 0.00041 0.00253 0.00294 2.81146 R13 2.73754 0.00019 -0.00001 0.00150 0.00149 2.73903 R14 1.85964 -0.00198 0.00079 0.00407 0.00486 1.86450 R15 1.84367 -0.00184 0.00030 0.00073 0.00104 1.84471 R16 1.84051 -0.00191 0.00026 0.00036 0.00062 1.84113 R17 1.83935 -0.00193 0.00038 0.00083 0.00122 1.84056 R18 2.67558 0.00362 0.00022 0.00529 0.00551 2.68109 R19 1.82688 0.00095 0.00032 0.00316 0.00348 1.83036 R20 2.66255 0.00253 -0.00014 0.00433 0.00419 2.66674 R21 1.83259 -0.00068 0.00056 0.00157 0.00213 1.83472 R22 2.66750 0.00262 -0.00033 0.00116 0.00072 2.66822 R23 2.71051 -0.00096 0.00005 -0.00019 -0.00018 2.71033 R24 2.30183 0.00384 -0.00029 0.00042 0.00012 2.30195 R25 2.30133 0.00086 -0.00001 0.00023 0.00022 2.30155 R26 2.76684 -0.00105 -0.00074 -0.00376 -0.00450 2.76234 R27 2.65955 -0.00290 0.00042 -0.00064 -0.00020 2.65935 R28 2.62006 -0.00162 0.00016 -0.00049 -0.00033 2.61973 R29 2.61826 -0.00329 0.00052 -0.00054 0.00000 2.61827 R30 2.66862 0.00012 0.00015 0.00142 0.00157 2.67019 R31 1.92060 -0.00171 0.00016 -0.00040 -0.00024 1.92036 R32 2.85212 0.00033 0.00031 0.00104 0.00134 2.85346 R33 2.06662 -0.00001 -0.00000 -0.00067 -0.00068 2.06594 R34 2.06917 -0.00002 -0.00013 -0.00040 -0.00052 2.06865 R35 2.93907 -0.00174 -0.00081 -0.00863 -0.00947 2.92960 R36 2.07220 -0.00025 0.00009 -0.00004 0.00004 2.07225 R37 2.89677 0.00018 0.00009 0.00059 0.00075 2.89752 R38 2.07793 -0.00023 -0.00008 -0.00078 -0.00086 2.07708 R39 2.93488 -0.00100 -0.00020 -0.00384 -0.00395 2.93092 R40 2.06977 -0.00095 0.00005 0.00012 0.00017 2.06995 R41 2.07224 -0.00024 0.00090 0.00251 0.00341 2.07565 R42 2.76017 -0.00300 0.00049 -0.00045 0.00002 2.76018 R43 2.54593 0.00085 -0.00006 0.00039 0.00031 2.54624 R44 2.05314 -0.00140 0.00019 -0.00029 -0.00010 2.05304 R45 2.04794 -0.00146 0.00014 -0.00054 -0.00040 2.04754 A1 1.73273 0.00029 -0.00035 -0.00463 -0.00498 1.72775 A2 1.78093 -0.00203 -0.00029 -0.00561 -0.00590 1.77503 A3 2.03789 -0.00059 0.00009 -0.00268 -0.00258 2.03530 A4 1.82251 0.00234 -0.00062 0.00429 0.00364 1.82615 A5 1.97269 -0.00207 0.00026 -0.00019 0.00004 1.97273 A6 2.07309 0.00207 0.00065 0.00722 0.00786 2.08096 A7 1.72948 -0.00020 -0.00004 -0.00366 -0.00369 1.72579 A8 1.80805 0.00089 -0.00137 -0.00723 -0.00858 1.79947 A9 1.98786 -0.00046 0.00098 0.00769 0.00867 1.99653 A10 1.79574 -0.00057 0.00092 0.00365 0.00456 1.80031 A11 2.06286 -0.00007 -0.00070 -0.00352 -0.00422 2.05864 A12 2.03714 0.00044 0.00009 0.00158 0.00168 2.03882 A13 1.77842 0.00053 0.00041 0.00470 0.00511 1.78354 A14 1.80527 -0.00090 0.00064 0.00279 0.00344 1.80870 A15 1.98074 0.00131 -0.00017 0.00294 0.00277 1.98351 A16 1.78524 -0.00034 -0.00034 -0.00505 -0.00541 1.77982 A17 2.04814 -0.00251 0.00080 -0.00254 -0.00177 2.04637 A18 2.03092 0.00180 -0.00116 -0.00209 -0.00327 2.02765 A19 2.24646 -0.00260 0.00172 -0.01126 -0.00954 2.23693 A20 2.19939 0.00434 0.00261 0.01347 0.01608 2.21547 A21 2.09059 -0.00178 0.00240 0.00420 0.00660 2.09719 A22 1.92395 0.00338 -0.00202 -0.00295 -0.00496 1.91899 A23 1.94561 0.00022 -0.00099 -0.00784 -0.00882 1.93679 A24 1.94781 -0.00006 0.00022 -0.00070 -0.00048 1.94733 A25 1.94099 -0.00115 -0.00037 -0.00710 -0.00747 1.93352 A26 1.89880 -0.00070 -0.00143 -0.00907 -0.01049 1.88830 A27 1.89778 -0.00120 0.00020 -0.00150 -0.00130 1.89648 A28 1.90438 -0.00114 -0.00199 -0.01004 -0.01276 1.89162 A29 2.08427 0.00033 0.00040 0.00484 0.00522 2.08949 A30 2.08473 -0.00051 -0.00020 -0.00431 -0.00454 2.08019 A31 2.10661 0.00016 0.00014 0.00000 0.00014 2.10675 A32 2.25234 -0.00045 0.00023 0.00010 0.00035 2.25269 A33 2.00180 0.00043 -0.00037 -0.00048 -0.00086 2.00093 A34 2.02817 0.00003 0.00011 0.00038 0.00047 2.02864 A35 1.89108 0.00052 -0.00111 -0.00523 -0.00634 1.88475 A36 1.91481 -0.00047 0.00057 0.00021 0.00078 1.91559 A37 1.91076 -0.00036 0.00064 0.00169 0.00233 1.91309 A38 1.91491 -0.00010 0.00076 0.00252 0.00328 1.91820 A39 1.91556 0.00026 0.00003 0.00337 0.00340 1.91896 A40 1.91653 0.00015 -0.00089 -0.00257 -0.00347 1.91306 A41 1.91729 -0.00184 -0.00103 -0.00902 -0.00990 1.90739 A42 1.87665 0.00072 0.00017 0.00106 0.00079 1.87743 A43 1.92729 0.00039 0.00126 0.00604 0.00746 1.93475 A44 2.03889 0.00102 -0.00006 0.00503 0.00519 2.04408 A45 1.83908 0.00058 0.00064 0.00352 0.00411 1.84319 A46 1.86301 -0.00085 -0.00085 -0.00608 -0.00689 1.85612 A47 1.91268 0.00005 -0.00077 -0.00303 -0.00369 1.90898 A48 1.81438 0.00003 -0.00141 -0.00627 -0.00794 1.80644 A49 1.93040 0.00004 0.00016 0.00044 0.00068 1.93107 A50 1.97995 -0.00011 0.00118 0.00406 0.00542 1.98538 A51 1.91683 0.00010 0.00032 0.00332 0.00355 1.92038 A52 1.90756 -0.00011 0.00044 0.00099 0.00135 1.90891 A53 1.83985 -0.00006 -0.00292 -0.02101 -0.02381 1.81605 A54 1.95084 0.00015 0.00260 0.01025 0.01281 1.96366 A55 1.94900 0.00024 -0.00005 0.00189 0.00168 1.95068 A56 1.79443 -0.00036 0.00012 0.00057 0.00046 1.79489 A57 1.95999 0.00069 0.00002 0.00643 0.00652 1.96650 A58 1.96078 -0.00066 0.00013 0.00065 0.00086 1.96164 A59 1.92194 -0.00031 0.00035 -0.00182 -0.00136 1.92057 A60 2.01357 -0.00071 -0.00065 -0.00533 -0.00592 2.00765 A61 1.96078 -0.00008 -0.00097 -0.00634 -0.00735 1.95342 A62 1.77366 0.00069 -0.00052 -0.00244 -0.00329 1.77037 A63 1.89244 0.00026 0.00004 0.00477 0.00484 1.89728 A64 1.88969 0.00026 0.00185 0.01229 0.01422 1.90391 A65 2.15235 -0.00024 0.00004 0.00035 0.00010 2.15245 A66 2.14165 -0.00056 0.00053 0.00053 0.00078 2.14243 A67 1.98819 0.00085 -0.00018 0.00048 0.00008 1.98827 A68 2.10610 -0.00050 0.00011 -0.00052 -0.00041 2.10569 A69 2.21507 0.00019 0.00001 0.00079 0.00079 2.21587 A70 1.96201 0.00031 -0.00012 -0.00025 -0.00040 1.96161 A71 2.15976 -0.00045 0.00014 0.00062 0.00074 2.16050 A72 1.99143 0.00078 0.00023 0.00262 0.00287 1.99430 A73 2.13199 -0.00034 -0.00037 -0.00324 -0.00361 2.12838 A74 2.09632 -0.00041 0.00003 -0.00030 -0.00032 2.09601 A75 2.06010 0.00072 -0.00013 0.00123 0.00111 2.06122 A76 2.12663 -0.00031 0.00009 -0.00099 -0.00088 2.12576 D1 -2.86430 0.00260 0.01771 0.13480 0.15251 -2.71179 D2 1.55085 0.00055 0.01853 0.13288 0.15141 1.70226 D3 -0.73928 -0.00004 0.01784 0.13000 0.14784 -0.59145 D4 -2.14675 -0.00331 -0.00795 -0.13758 -0.14552 -2.29227 D5 -0.31268 -0.00482 -0.00852 -0.14393 -0.15246 -0.46514 D6 1.96497 -0.00177 -0.00797 -0.13138 -0.13936 1.82561 D7 2.87696 -0.00161 -0.00300 -0.03401 -0.03701 2.83995 D8 1.07916 -0.00193 -0.00236 -0.02850 -0.03084 1.04832 D9 -1.13773 -0.00271 -0.00265 -0.03734 -0.04002 -1.17775 D10 -2.07623 -0.00039 -0.01547 -0.14239 -0.15787 -2.23410 D11 -0.23090 -0.00084 -0.01483 -0.14131 -0.15613 -0.38702 D12 1.99987 0.00008 -0.01510 -0.13972 -0.15482 1.84505 D13 -2.65671 0.00007 0.01210 0.10136 0.11345 -2.54326 D14 1.77105 -0.00067 0.01333 0.10915 0.12248 1.89353 D15 -0.50207 -0.00070 0.01291 0.10639 0.11930 -0.38277 D16 1.56634 -0.00085 0.00362 0.03558 0.03921 1.60555 D17 -2.92208 -0.00098 0.00346 0.03067 0.03412 -2.88795 D18 -0.63341 -0.00124 0.00338 0.03028 0.03367 -0.59974 D19 -2.58688 -0.00146 0.02781 0.15732 0.18513 -2.40175 D20 1.84806 -0.00099 0.02787 0.16046 0.18833 2.03639 D21 -0.36823 -0.00342 0.02898 0.15922 0.18821 -0.18003 D22 1.74378 -0.00038 0.00374 0.04244 0.04619 1.78997 D23 -2.67557 -0.00129 0.00444 0.04534 0.04977 -2.62580 D24 -0.43052 -0.00094 0.00317 0.03659 0.03977 -0.39076 D25 -2.29531 -0.00065 0.01073 0.09047 0.10120 -2.19411 D26 2.14480 -0.00084 0.01021 0.08618 0.09641 2.24122 D27 -0.11103 0.00150 0.01026 0.09508 0.10532 -0.00571 D28 2.98199 -0.00025 0.00014 -0.01429 -0.01415 2.96784 D29 0.89175 -0.00016 -0.00045 -0.01433 -0.01478 0.87697 D30 -1.21254 0.00017 -0.00011 -0.01234 -0.01245 -1.22499 D31 2.83866 0.00275 0.04199 0.38314 0.42538 -3.01914 D32 -1.50773 0.00236 0.04180 0.37719 0.41876 -1.08897 D33 0.70561 0.00180 0.04394 0.38772 0.43164 1.13725 D34 -2.89084 0.00109 -0.01426 -0.08810 -0.10248 -2.99331 D35 1.39782 0.00085 -0.01344 -0.08047 -0.09379 1.30403 D36 -0.77953 0.00115 -0.01462 -0.08757 -0.10220 -0.88174 D37 -2.53991 -0.00048 -0.01005 -0.03820 -0.04819 -2.58810 D38 -0.30412 0.00006 -0.01072 -0.03727 -0.04784 -0.35196 D39 1.72222 -0.00033 -0.01097 -0.04069 -0.05163 1.67059 D40 2.74361 -0.00046 0.00941 0.03271 0.04202 2.78563 D41 0.62180 -0.00037 0.00923 0.03305 0.04200 0.66381 D42 -1.42382 -0.00028 0.00941 0.03514 0.04447 -1.37935 D43 1.25847 -0.00018 0.00079 0.00016 0.00078 1.25925 D44 -0.88426 -0.00039 0.00148 0.00245 0.00408 -0.88018 D45 -2.94862 -0.00034 0.00212 0.00465 0.00678 -2.94183 D46 -1.75208 0.00005 -0.00193 -0.00447 -0.00656 -1.75864 D47 2.38838 -0.00016 -0.00124 -0.00217 -0.00327 2.38511 D48 0.32402 -0.00011 -0.00060 0.00002 -0.00056 0.32346 D49 0.12871 -0.00077 -0.00413 -0.01954 -0.02368 0.10503 D50 -3.05955 0.00045 0.00156 0.01254 0.01407 -3.04549 D51 3.13757 -0.00105 -0.00140 -0.01518 -0.01657 3.12101 D52 -0.05069 0.00017 0.00428 0.01690 0.02118 -0.02951 D53 3.05413 -0.00016 0.00045 -0.00275 -0.00232 3.05181 D54 -0.08925 -0.00028 0.00091 -0.00251 -0.00162 -0.09087 D55 0.04530 0.00005 -0.00233 -0.00780 -0.01013 0.03517 D56 -3.09808 -0.00006 -0.00187 -0.00756 -0.00943 -3.10750 D57 3.13633 0.00084 0.00231 0.01525 0.01756 -3.12929 D58 0.04108 -0.00039 -0.00331 -0.01661 -0.01992 0.02117 D59 -0.05249 0.00108 0.00132 0.01517 0.01651 -0.03599 D60 3.13545 -0.00015 -0.00429 -0.01668 -0.02097 3.11448 D61 3.12449 0.00018 -0.00022 -0.00253 -0.00275 3.12175 D62 -0.01960 0.00030 0.00013 0.00562 0.00576 -0.01384 D63 0.03073 -0.00007 0.00078 -0.00244 -0.00165 0.02908 D64 -3.11337 0.00004 0.00114 0.00572 0.00686 -3.10651 D65 1.25206 0.00019 -0.00203 0.00455 0.00261 1.25468 D66 -3.01213 0.00020 -0.00356 -0.00279 -0.00643 -3.01857 D67 -0.87186 0.00005 -0.00194 0.00383 0.00188 -0.86998 D68 -2.94095 -0.00012 -0.00156 0.00314 0.00167 -2.93928 D69 -0.92196 -0.00012 -0.00309 -0.00420 -0.00738 -0.92934 D70 1.21831 -0.00027 -0.00147 0.00242 0.00093 1.21924 D71 -0.83358 0.00016 -0.00215 0.00368 0.00162 -0.83196 D72 1.18541 0.00016 -0.00369 -0.00366 -0.00743 1.17798 D73 -2.95750 0.00002 -0.00207 0.00296 0.00088 -2.95662 D74 1.91484 -0.00007 0.00945 0.02831 0.03776 1.95261 D75 -0.13097 -0.00006 0.00766 0.02503 0.03274 -0.09822 D76 -2.24239 0.00060 0.00743 0.02061 0.02807 -2.21431 D77 -2.20474 -0.00119 0.00817 0.02078 0.02895 -2.17579 D78 2.03264 -0.00118 0.00638 0.01751 0.02393 2.05657 D79 -0.07878 -0.00053 0.00615 0.01309 0.01926 -0.05952 D80 -0.15339 -0.00045 0.00833 0.02388 0.03227 -0.12112 D81 -2.19919 -0.00044 0.00655 0.02061 0.02725 -2.17195 D82 1.97257 0.00021 0.00632 0.01619 0.02258 1.99515 D83 -2.81173 0.00012 -0.00308 -0.00825 -0.01129 -2.82302 D84 -0.66908 -0.00046 -0.00397 -0.01674 -0.02069 -0.68977 D85 1.31970 0.00024 -0.00212 -0.00234 -0.00446 1.31524 D86 1.39510 0.00010 -0.00189 -0.00274 -0.00462 1.39048 D87 -2.74544 -0.00048 -0.00278 -0.01123 -0.01402 -2.75946 D88 -0.75666 0.00022 -0.00093 0.00317 0.00221 -0.75444 D89 -0.75029 0.00013 -0.00343 -0.01060 -0.01407 -0.76437 D90 1.39236 -0.00045 -0.00432 -0.01909 -0.02347 1.36888 D91 -2.90205 0.00025 -0.00247 -0.00469 -0.00724 -2.90929 D92 0.58875 0.00003 -0.00014 0.00862 0.00852 0.59727 D93 -1.48976 0.00030 0.00010 0.01510 0.01522 -1.47454 D94 2.80259 -0.00040 -0.00040 0.00630 0.00597 2.80856 D95 2.55412 -0.00017 -0.00237 -0.01108 -0.01348 2.54064 D96 0.47561 0.00010 -0.00212 -0.00460 -0.00678 0.46883 D97 -1.51523 -0.00060 -0.00262 -0.01340 -0.01603 -1.53126 D98 -1.61819 0.00011 -0.00220 -0.00271 -0.00495 -1.62314 D99 2.58648 0.00037 -0.00196 0.00377 0.00175 2.58823 D100 0.59565 -0.00033 -0.00246 -0.00503 -0.00751 0.58814 D101 -3.13696 0.00013 0.00257 0.01427 0.01685 -3.12012 D102 -0.01203 0.00013 0.00127 0.01077 0.01204 0.00001 D103 0.00732 0.00001 0.00219 0.00550 0.00769 0.01501 D104 3.13226 0.00001 0.00089 0.00200 0.00288 3.13514 D105 -0.02154 -0.00017 -0.00117 -0.00433 -0.00552 -0.02706 D106 3.13736 -0.00017 0.00018 -0.00072 -0.00054 3.13681 D107 3.12197 -0.00004 -0.00167 -0.00460 -0.00627 3.11570 D108 -0.00231 -0.00004 -0.00032 -0.00098 -0.00130 -0.00362 Item Value Threshold Converged? Maximum Force 0.006457 0.002500 NO RMS Force 0.001361 0.001667 YES Maximum Displacement 0.798426 0.010000 NO RMS Displacement 0.211839 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.929280 0.000000 3 P 2.921112 5.523830 0.000000 4 O 1.612507 1.644274 3.895287 0.000000 5 O 1.647636 4.058847 1.617276 2.479002 0.000000 6 O 3.856939 1.593301 6.108068 2.459899 4.870589 7 O 1.598203 3.656419 3.103045 2.489939 2.568896 8 O 3.065977 1.601426 5.951658 2.542048 4.594355 9 O 3.981218 6.536175 1.592442 4.967618 2.497797 10 O 3.859163 5.901111 1.599142 4.284758 2.528206 11 O 8.681969 6.864689 9.921823 7.330095 9.197871 12 O 7.860188 5.529134 9.412568 6.287701 8.350281 13 O 6.431767 4.447940 8.356988 5.219967 7.417104 14 O 1.472747 3.375216 3.821455 2.626197 2.604265 15 O 3.858759 1.473959 6.281455 2.622601 4.703545 16 O 3.213503 5.991745 1.487759 4.459803 2.599841 17 O 9.125249 6.660966 11.340918 7.864710 10.247797 18 O 11.384851 9.638486 13.506048 10.603694 12.707874 19 N 8.574488 6.675901 10.446252 7.489019 9.623355 20 N 10.041338 7.952041 12.230261 9.031896 11.291401 21 C 5.251525 2.638181 7.437523 3.769173 6.176928 22 C 7.718353 5.827935 9.427403 6.515128 8.605752 23 C 6.115030 3.903308 7.956230 4.684267 6.910947 24 C 8.411598 6.276989 10.041198 7.029037 9.146572 25 C 7.558527 5.159094 9.356269 6.062422 8.288680 26 C 9.159244 6.960880 11.282906 8.023245 10.312359 27 C 10.457713 8.674066 12.519983 9.602812 11.719600 28 C 8.956594 7.420354 10.675463 8.059795 10.015675 29 C 9.864335 8.359351 11.679099 9.068155 11.024591 30 H 2.145640 4.592797 2.796961 3.356505 2.730072 31 H 3.224800 2.153229 6.138872 2.982568 4.727898 32 H 4.309818 6.321950 2.147370 4.740367 3.221817 33 H 4.285880 7.004977 2.150830 5.486812 3.032599 34 H 9.162146 7.261378 10.335456 7.739927 9.580897 35 H 8.779160 6.354592 10.355627 7.194504 9.272334 36 H 10.569019 8.338172 12.888078 9.540808 11.867172 37 H 5.496661 2.829338 7.559373 3.918521 6.229060 38 H 5.735144 2.974675 8.164799 4.374407 6.847381 39 H 7.780866 6.244168 9.196501 6.673076 8.548056 40 H 5.861276 4.050653 7.345659 4.449723 6.435631 41 H 9.392371 7.129804 11.111611 8.002354 10.182350 42 H 7.900996 5.271615 9.946368 6.416209 8.769378 43 H 8.649198 7.395137 10.116070 7.818029 9.593862 44 H 10.317740 9.062218 11.995383 9.649008 11.461111 6 7 8 9 10 6 O 0.000000 7 O 4.030126 0.000000 8 O 2.502826 3.500682 0.000000 9 O 7.326711 4.524782 7.013536 0.000000 10 O 6.160544 3.875837 6.629701 2.479915 0.000000 11 O 5.326657 8.324528 7.689936 11.235549 9.190894 12 O 4.331167 8.029111 6.654253 10.497752 8.833364 13 O 2.914283 6.038262 4.808356 9.753666 8.130993 14 O 4.647732 2.649904 3.049333 4.491232 5.042764 15 O 2.629204 4.921566 2.620459 7.024556 6.633370 16 O 6.482100 2.764006 6.067101 2.630348 2.621004 17 O 5.413656 8.889373 6.800955 12.672078 11.185772 18 O 8.476429 10.625958 9.132198 15.006338 13.530603 19 N 5.209515 7.968538 6.758391 11.911467 10.188461 20 N 6.716212 9.500344 7.714157 13.672246 12.167197 21 C 1.449432 5.475100 3.529281 8.600177 7.347988 22 C 4.266348 7.212025 6.214128 10.853237 9.043057 23 C 2.394303 6.025610 4.714205 9.231403 7.625434 24 C 4.757865 8.127200 6.949927 11.365232 9.518001 25 C 3.787084 7.548999 6.004491 10.570959 8.925189 26 C 5.632933 8.713352 6.954127 12.695280 11.129444 27 C 7.428490 9.719748 8.299685 14.020536 12.472443 28 C 5.982808 8.122418 7.331069 12.204980 10.434538 29 C 7.019492 8.978529 8.065041 13.220534 11.540577 30 H 5.015921 0.986650 4.339533 4.171555 3.777486 31 H 3.365597 3.923514 0.976178 7.029897 6.984897 32 H 6.389223 3.955393 6.961674 3.192966 0.973984 33 H 7.888115 4.782796 7.292760 0.974287 3.308145 34 H 5.795332 8.931539 8.218248 11.570898 9.533105 35 H 5.209677 8.980433 7.446761 11.408571 9.762083 36 H 7.208359 10.129293 8.053106 14.291102 12.884174 37 H 2.089794 5.973837 4.025483 8.576735 7.402945 38 H 2.089090 5.954401 3.446343 9.321590 8.224280 39 H 4.660940 7.114275 6.661249 10.662459 8.697724 40 H 2.564903 5.717324 5.040586 8.624188 6.840297 41 H 5.657984 9.120597 7.721555 12.431211 10.609841 42 H 4.052978 7.974565 5.961995 11.133608 9.653375 43 H 5.926979 7.703495 7.385311 11.667433 9.786690 44 H 7.751174 9.298790 8.687788 13.562937 11.865257 11 12 13 14 15 11 O 0.000000 12 O 2.797106 0.000000 13 O 3.236308 3.569996 0.000000 14 O 9.794437 8.773204 7.297768 0.000000 15 O 7.409594 5.547757 5.296815 4.015280 0.000000 16 O 10.277173 10.063202 8.490435 3.976413 6.973600 17 O 4.264407 4.392099 3.131895 9.713399 7.068959 18 O 7.385327 8.643450 6.059901 11.866349 10.469130 19 N 3.490412 4.842820 2.343871 9.380441 7.494615 20 N 5.537328 6.441934 4.215003 10.587754 8.630535 21 C 4.530126 3.146706 2.402950 5.953058 3.051733 22 C 2.341867 3.649729 1.411962 8.655009 6.616016 23 C 3.057582 2.413591 1.434244 7.026851 4.483740 24 C 1.418773 2.499799 2.391333 9.367139 6.773131 25 C 2.470482 1.411176 2.331290 8.420370 5.429667 26 C 4.294509 5.065644 3.027515 9.801077 7.592036 27 C 6.197282 7.499162 4.897358 11.029475 9.518471 28 C 4.318671 6.066228 3.259584 9.786885 8.409831 29 C 5.570339 7.248812 4.412921 10.580589 9.351911 30 H 9.157180 8.967957 6.931760 2.939840 5.798663 31 H 8.596185 7.389270 5.731599 2.754317 2.724630 32 H 9.044469 8.988350 8.072057 5.561205 7.200444 33 H 11.997180 11.275416 10.342537 4.535957 7.512569 34 H 0.968583 2.513251 3.981618 10.272478 7.641761 35 H 3.122348 0.970895 4.268633 9.644236 6.250528 36 H 6.242080 6.846026 4.901691 11.011531 8.891569 37 H 4.843235 2.850730 3.342530 6.165268 2.736611 38 H 5.032556 3.690829 2.565285 6.221959 3.284997 39 H 2.231866 4.167556 2.073274 8.840978 7.154344 40 H 2.893624 2.553371 2.092049 6.948271 4.706868 41 H 2.089329 3.062201 3.196873 10.281021 7.536754 42 H 3.374237 2.086935 2.687756 8.599411 5.401461 43 H 4.147182 6.154211 3.351238 9.594786 8.479827 44 H 6.330779 8.184805 5.253568 11.045991 10.143295 16 17 18 19 20 16 O 0.000000 17 O 11.484550 0.000000 18 O 13.152190 4.573128 0.000000 19 N 10.405206 2.312557 4.068208 0.000000 20 N 12.103026 2.286860 2.287890 2.341192 0.000000 21 C 7.890723 4.334950 7.985141 4.580890 5.990063 22 C 9.535776 2.815006 5.525208 1.461766 3.697648 23 C 8.338515 3.729338 7.343828 3.529841 5.330408 24 C 10.353130 2.885569 6.449017 2.570215 4.406789 25 C 9.816000 3.131983 7.289218 3.518048 5.100784 26 C 11.284620 1.218140 3.600006 1.407268 1.385527 27 C 12.237416 3.621537 1.217929 2.853073 1.413006 28 C 10.456701 3.554663 3.578140 1.386302 2.678244 29 C 11.348855 4.074018 2.399160 2.411411 2.387978 30 H 2.039071 9.795404 11.293970 8.775694 10.294663 31 H 6.276003 7.530973 9.829350 7.641894 8.451109 32 H 2.635449 11.181062 13.280845 9.998067 12.023546 33 H 2.698312 13.233609 15.391646 12.467756 14.144946 34 H 10.806311 4.719195 8.120243 4.310305 6.197006 35 H 11.027352 4.443848 8.802682 5.190306 6.570015 36 H 12.790359 2.470610 2.486930 3.247642 1.016212 37 H 8.201286 4.946288 8.904497 5.441277 6.818842 38 H 8.520396 3.794144 7.403422 4.410288 5.415341 39 H 9.248324 3.847819 5.922351 2.049821 4.388271 40 H 7.789171 4.686036 8.076413 4.124493 6.161293 41 H 11.407851 2.484796 6.072299 2.655596 4.006832 42 H 10.382481 2.500088 6.950660 3.594924 4.686214 43 H 9.865907 4.391622 4.512373 2.083278 3.761791 44 H 11.548917 5.157467 2.703296 3.395544 3.378464 21 22 23 24 25 21 C 0.000000 22 C 3.615132 0.000000 23 C 1.509987 2.308228 0.000000 24 C 3.757354 1.550278 2.387357 0.000000 25 C 2.548780 2.424361 1.533302 1.550977 0.000000 26 C 4.791242 2.481282 4.020849 3.076269 3.719390 27 C 6.913005 4.310138 6.182727 5.271218 6.143835 28 C 5.620621 2.456621 4.581705 3.726761 4.787142 29 C 6.674858 3.720626 5.774341 4.899075 5.927512 30 H 6.459679 8.057376 6.970218 9.017205 8.496357 31 H 4.295725 7.137946 5.582570 7.824238 6.802769 32 H 7.577954 8.889593 7.693754 9.446004 9.007115 33 H 9.209362 11.478550 9.898417 12.068884 11.277377 34 H 4.887999 3.202363 3.524882 1.951696 2.652671 35 H 3.934215 4.156866 3.254566 2.791865 1.952124 36 H 6.395582 4.498626 5.893926 5.022296 5.548946 37 H 1.093249 4.390137 2.144596 4.184502 2.747517 38 H 1.094681 3.762442 2.146226 4.000581 2.859764 39 H 4.259221 1.096585 2.874674 2.136083 3.170130 40 H 2.150603 2.732783 1.099143 2.760004 2.162682 41 H 4.543758 2.216373 3.322236 1.095368 2.213548 42 H 2.667607 2.884702 2.153542 2.173953 1.098387 43 H 5.739612 2.563630 4.606715 3.885115 4.986722 44 H 7.545152 4.583340 6.638496 5.812435 6.889148 26 27 28 29 30 26 C 0.000000 27 C 2.526674 0.000000 28 C 2.427906 2.433621 0.000000 29 C 2.855966 1.460626 1.347414 0.000000 30 H 9.561838 10.425225 8.826006 9.633722 0.000000 31 H 7.743201 9.057163 8.227642 8.903451 4.646174 32 H 11.026118 12.231118 10.128237 11.215585 3.776690 33 H 13.227881 14.450589 12.713177 13.668496 4.283210 34 H 4.936551 6.955212 5.215642 6.426969 9.778486 35 H 5.236851 7.701250 6.462023 7.573404 9.925129 36 H 2.031409 2.073324 3.693844 3.311337 10.941887 37 H 5.573273 7.832401 6.560323 7.641708 6.951415 38 H 4.332184 6.413725 5.490766 6.384645 6.930841 39 H 3.341207 4.715727 2.464740 3.810472 7.889064 40 H 4.859004 6.885294 4.999211 6.280673 6.619925 41 H 2.781581 4.967622 3.840862 4.819089 10.016237 42 H 3.372984 5.886416 4.958057 5.931252 8.942299 43 H 3.368979 3.438499 1.086423 2.131904 8.352162 44 H 3.939426 2.190485 2.127917 1.083511 9.868501 31 32 33 34 35 31 H 0.000000 32 H 7.401980 0.000000 33 H 7.219175 3.891907 0.000000 34 H 9.087607 9.440725 12.372085 0.000000 35 H 8.145383 9.926800 12.192497 2.627286 0.000000 36 H 8.713155 12.792522 14.748136 6.812725 6.879917 37 H 4.645634 7.738992 9.234396 4.995950 3.581659 38 H 4.133545 8.457464 9.859830 5.423948 4.310544 39 H 7.620774 8.440162 11.303136 3.197379 4.731003 40 H 5.926744 6.867116 9.347907 3.328820 3.494597 41 H 8.561798 10.540179 13.126222 2.370798 3.015755 42 H 6.683288 9.785746 11.794151 3.526188 2.288571 43 H 8.320501 9.406708 12.191062 5.094051 6.643781 44 H 9.522760 11.465599 13.975305 7.212272 8.542702 36 37 38 39 40 36 H 0.000000 37 H 7.153933 0.000000 38 H 5.692873 1.787973 0.000000 39 H 5.286878 5.018602 4.588284 0.000000 40 H 6.810928 2.548232 3.053110 2.895297 0.000000 41 H 4.507562 4.925285 4.588877 2.864998 3.822808 42 H 4.954877 2.856441 2.556670 3.840059 3.052928 43 H 4.776665 6.673069 5.800824 2.104327 4.787445 44 H 4.223863 8.540888 7.300201 4.476756 7.047037 41 42 43 44 41 H 0.000000 42 H 2.402260 0.000000 43 H 4.212025 5.372391 0.000000 44 H 5.778375 6.960996 2.493200 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.890656 -0.711695 0.756593 2 15 0 1.497134 0.604184 1.814986 3 15 0 5.890792 -0.464131 -1.357896 4 8 0 2.728203 0.405758 0.743197 5 8 0 5.037340 0.099201 -0.104956 6 8 0 0.280370 0.645096 0.787163 7 8 0 3.310080 -1.795635 -0.264318 8 8 0 1.360776 -0.844624 2.483512 9 8 0 7.352803 0.082091 -1.041612 10 8 0 5.441482 0.474259 -2.572309 11 8 0 -3.555005 2.352863 -2.491052 12 8 0 -2.439101 3.807973 -0.378893 13 8 0 -2.374605 0.238733 -0.343775 14 8 0 4.367453 -1.151900 2.078663 15 8 0 1.666045 1.746156 2.731459 16 8 0 5.742212 -1.929075 -1.570707 17 8 0 -5.124526 0.660309 1.094619 18 8 0 -7.173630 -3.376257 0.445919 19 7 0 -4.540130 -0.535305 -0.796653 20 7 0 -6.129770 -1.357908 0.712502 21 6 0 -0.869306 1.486833 1.052824 22 6 0 -3.494544 0.408842 -1.186649 23 6 0 -1.727670 1.509424 -0.189256 24 6 0 -3.862885 1.914696 -1.177227 25 6 0 -2.896230 2.499323 -0.114531 26 6 0 -5.253697 -0.331311 0.399011 27 6 0 -6.375268 -2.562872 0.016529 28 6 0 -4.711837 -1.696477 -1.534234 29 6 0 -5.576062 -2.675010 -1.200895 30 1 0 4.032519 -2.397545 -0.563088 31 1 0 1.906002 -0.909662 3.290620 32 1 0 5.122115 -0.059597 -3.321741 33 1 0 7.926823 -0.618175 -0.681941 34 1 0 -3.658240 3.315471 -2.520754 35 1 0 -3.159981 4.431864 -0.195236 36 1 0 -6.632779 -1.233614 1.586699 37 1 0 -0.537479 2.500103 1.294419 38 1 0 -1.438753 1.076607 1.892927 39 1 0 -3.243563 0.158971 -2.224470 40 1 0 -1.110559 1.739603 -1.069202 41 1 0 -4.914543 2.090561 -0.926395 42 1 0 -3.362124 2.420144 0.876996 43 1 0 -4.085630 -1.759614 -2.419781 44 1 0 -5.687406 -3.568249 -1.803989 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2330568 0.0498053 0.0484029 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3613.9382609711 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.15520203 A.U. after 16 cycles Convg = 0.6315D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005371901 RMS 0.001381527 Step number 17 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00090 0.00247 0.00367 0.00477 0.00839 Eigenvalues --- 0.01388 0.02016 0.02136 0.02459 0.02512 Eigenvalues --- 0.02598 0.02656 0.02670 0.02790 0.02802 Eigenvalues --- 0.02840 0.03163 0.03395 0.03790 0.04155 Eigenvalues --- 0.04691 0.04995 0.05225 0.05282 0.05354 Eigenvalues --- 0.05399 0.05462 0.05476 0.05481 0.05512 Eigenvalues --- 0.05586 0.05762 0.05812 0.06088 0.06254 Eigenvalues --- 0.06421 0.06989 0.08064 0.08583 0.10177 Eigenvalues --- 0.11515 0.13154 0.13510 0.13635 0.13822 Eigenvalues --- 0.14343 0.14801 0.14810 0.15217 0.15383 Eigenvalues --- 0.15514 0.15930 0.15994 0.16000 0.16003 Eigenvalues --- 0.16012 0.16021 0.16095 0.16358 0.16542 Eigenvalues --- 0.16768 0.17668 0.18440 0.19650 0.20162 Eigenvalues --- 0.21479 0.21582 0.21667 0.21819 0.21941 Eigenvalues --- 0.22258 0.22408 0.22768 0.23474 0.23531 Eigenvalues --- 0.24571 0.24697 0.25015 0.25297 0.25999 Eigenvalues --- 0.26787 0.27381 0.28055 0.31608 0.33625 Eigenvalues --- 0.33883 0.34266 0.34322 0.34414 0.34927 Eigenvalues --- 0.36894 0.38077 0.38866 0.40959 0.43114 Eigenvalues --- 0.45433 0.48148 0.48496 0.49647 0.50452 Eigenvalues --- 0.51281 0.51407 0.52245 0.54664 0.56692 Eigenvalues --- 0.60316 0.61043 0.62090 0.64951 0.76940 Eigenvalues --- 0.77115 0.77188 0.79051 0.91984 0.92144 Eigenvalues --- 0.93469 0.94414 0.95017 0.95606 0.96789 Eigenvalues --- 0.97784 0.98870 0.99867 1.00032 1.00107 Eigenvalues --- 1.029641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.451 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.03554 -1.13853 0.10298 Cosine: 0.997 > 0.840 Length: 1.025 GDIIS step was calculated using 3 of the last 17 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.397 Iteration 1 RMS(Cart)= 0.19320032 RMS(Int)= 0.03305944 Iteration 2 RMS(Cart)= 0.03029171 RMS(Int)= 0.00975742 Iteration 3 RMS(Cart)= 0.00984687 RMS(Int)= 0.00043088 Iteration 4 RMS(Cart)= 0.00042050 RMS(Int)= 0.00007523 Iteration 5 RMS(Cart)= 0.00000048 RMS(Int)= 0.00007523 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04720 -0.00387 0.00045 -0.00062 -0.00018 3.04702 R2 3.11358 -0.00334 0.00381 0.00402 0.00783 3.12141 R3 3.02017 -0.00039 0.00058 0.00387 0.00445 3.02462 R4 2.78309 -0.00054 0.00062 0.00101 0.00163 2.78472 R5 3.10723 0.00091 0.00288 0.00742 0.01029 3.11752 R6 3.01090 -0.00231 0.00167 0.00446 0.00614 3.01704 R7 3.02626 0.00532 0.00077 0.00906 0.00983 3.03609 R8 2.78538 -0.00098 0.00048 0.00053 0.00101 2.78639 R9 3.05621 0.00064 0.00020 0.00404 0.00424 3.06045 R10 3.00928 0.00453 0.00144 0.01102 0.01246 3.02174 R11 3.02194 -0.00003 0.00234 0.00778 0.01012 3.03206 R12 2.81146 -0.00212 0.00116 -0.00062 0.00054 2.81199 R13 2.73903 -0.00045 0.00066 0.00233 0.00299 2.74202 R14 1.86450 -0.00295 0.00183 0.00054 0.00237 1.86687 R15 1.84471 -0.00209 0.00037 -0.00041 -0.00004 1.84467 R16 1.84113 -0.00231 0.00020 -0.00071 -0.00051 1.84062 R17 1.84056 -0.00241 0.00039 -0.00015 0.00024 1.84081 R18 2.68109 0.00126 0.00217 0.00777 0.00995 2.69104 R19 1.83036 0.00164 0.00126 0.00560 0.00686 1.83722 R20 2.66674 0.00367 0.00169 0.01021 0.01189 2.67863 R21 1.83472 -0.00098 0.00068 0.00080 0.00147 1.83620 R22 2.66822 0.00341 0.00039 0.00766 0.00804 2.67626 R23 2.71033 -0.00092 -0.00007 -0.00073 -0.00081 2.70952 R24 2.30195 0.00378 0.00014 0.00292 0.00306 2.30501 R25 2.30155 0.00058 0.00008 0.00092 0.00100 2.30256 R26 2.76234 -0.00088 -0.00158 -0.00171 -0.00329 2.75905 R27 2.65935 -0.00340 -0.00018 -0.00380 -0.00392 2.65543 R28 2.61973 -0.00163 -0.00018 -0.00166 -0.00184 2.61789 R29 2.61827 -0.00342 -0.00013 -0.00376 -0.00383 2.61444 R30 2.67019 -0.00030 0.00061 0.00217 0.00278 2.67298 R31 1.92036 -0.00165 -0.00012 -0.00168 -0.00180 1.91856 R32 2.85346 -0.00003 0.00043 0.00149 0.00192 2.85538 R33 2.06594 0.00020 -0.00031 0.00037 0.00006 2.06600 R34 2.06865 -0.00006 -0.00015 -0.00093 -0.00108 2.06756 R35 2.92960 0.00056 -0.00361 -0.00590 -0.00948 2.92012 R36 2.07225 -0.00037 -0.00002 -0.00105 -0.00107 2.07117 R37 2.89752 0.00027 0.00014 0.00390 0.00400 2.90153 R38 2.07708 -0.00011 -0.00031 -0.00144 -0.00176 2.07532 R39 2.93092 -0.00206 -0.00142 -0.01340 -0.01479 2.91613 R40 2.06995 -0.00026 0.00004 -0.00073 -0.00069 2.06926 R41 2.07565 -0.00143 0.00110 -0.00059 0.00050 2.07615 R42 2.76018 -0.00285 -0.00010 -0.00380 -0.00396 2.75622 R43 2.54624 0.00081 0.00014 0.00173 0.00181 2.54805 R44 2.05304 -0.00139 -0.00007 -0.00144 -0.00151 2.05153 R45 2.04754 -0.00133 -0.00018 -0.00178 -0.00196 2.04558 A1 1.72775 0.00134 -0.00214 0.00551 0.00336 1.73111 A2 1.77503 0.00002 -0.00232 -0.00173 -0.00405 1.77098 A3 2.03530 -0.00036 -0.00104 -0.00194 -0.00298 2.03233 A4 1.82615 -0.00164 0.00171 -0.00941 -0.00771 1.81845 A5 1.97273 -0.00058 -0.00001 -0.00174 -0.00176 1.97097 A6 2.08096 0.00117 0.00306 0.00824 0.01130 2.09225 A7 1.72579 -0.00047 -0.00177 -0.00039 -0.00217 1.72362 A8 1.79947 0.00192 -0.00299 -0.00113 -0.00412 1.79535 A9 1.99653 -0.00091 0.00340 0.00088 0.00428 2.00082 A10 1.80031 -0.00141 0.00165 -0.00279 -0.00115 1.79916 A11 2.05864 0.00037 -0.00153 -0.00164 -0.00316 2.05548 A12 2.03882 0.00053 0.00061 0.00422 0.00483 2.04365 A13 1.78354 0.00214 0.00195 0.01029 0.01223 1.79577 A14 1.80870 -0.00125 0.00133 -0.00448 -0.00313 1.80557 A15 1.98351 -0.00133 0.00114 -0.00621 -0.00508 1.97843 A16 1.77982 -0.00061 -0.00205 -0.00463 -0.00667 1.77315 A17 2.04637 -0.00114 -0.00099 0.00012 -0.00088 2.04548 A18 2.02765 0.00222 -0.00105 0.00516 0.00410 2.03175 A19 2.23693 -0.00324 -0.00495 -0.00806 -0.01301 2.22392 A20 2.21547 -0.00537 0.00520 -0.00253 0.00268 2.21814 A21 2.09719 -0.00285 0.00167 0.00002 0.00169 2.09887 A22 1.91899 0.00287 -0.00146 0.00636 0.00490 1.92389 A23 1.93679 0.00064 -0.00334 -0.00448 -0.00783 1.92896 A24 1.94733 -0.00022 -0.00033 -0.00124 -0.00157 1.94576 A25 1.93352 -0.00082 -0.00306 -0.00685 -0.00991 1.92361 A26 1.88830 -0.00090 -0.00364 -0.01502 -0.01866 1.86964 A27 1.89648 -0.00100 -0.00059 -0.00504 -0.00563 1.89084 A28 1.89162 -0.00044 -0.00446 -0.00550 -0.01011 1.88151 A29 2.08949 -0.00278 0.00195 0.00665 0.00856 2.09805 A30 2.08019 0.00205 -0.00175 -0.00625 -0.00805 2.07214 A31 2.10675 0.00070 0.00003 -0.00076 -0.00063 2.10612 A32 2.25269 -0.00051 0.00008 -0.00042 -0.00025 2.25244 A33 2.00093 0.00054 -0.00023 0.00091 0.00062 2.00155 A34 2.02864 -0.00001 0.00014 -0.00018 -0.00009 2.02855 A35 1.88475 0.00144 -0.00222 -0.00143 -0.00364 1.88110 A36 1.91559 -0.00072 0.00014 -0.00238 -0.00223 1.91336 A37 1.91309 -0.00062 0.00073 -0.00064 0.00010 1.91318 A38 1.91820 -0.00021 0.00111 0.00138 0.00248 1.92067 A39 1.91896 -0.00024 0.00133 0.00439 0.00572 1.92468 A40 1.91306 0.00037 -0.00109 -0.00133 -0.00244 1.91063 A41 1.90739 0.00017 -0.00369 -0.01216 -0.01579 1.89160 A42 1.87743 -0.00028 0.00023 -0.00036 -0.00016 1.87727 A43 1.93475 -0.00045 0.00271 0.00391 0.00665 1.94140 A44 2.04408 -0.00050 0.00205 0.01220 0.01426 2.05835 A45 1.84319 0.00083 0.00148 0.00398 0.00547 1.84866 A46 1.85612 0.00021 -0.00250 -0.00718 -0.00970 1.84642 A47 1.90898 0.00036 -0.00121 -0.00221 -0.00339 1.90559 A48 1.80644 -0.00037 -0.00282 -0.00511 -0.00804 1.79840 A49 1.93107 0.00032 0.00024 0.00248 0.00276 1.93383 A50 1.98538 -0.00020 0.00181 0.00085 0.00273 1.98811 A51 1.92038 -0.00006 0.00131 0.00352 0.00480 1.92519 A52 1.90891 -0.00004 0.00044 0.00006 0.00045 1.90936 A53 1.81605 0.00260 -0.00892 0.00099 -0.00794 1.80810 A54 1.96366 -0.00252 0.00454 -0.01423 -0.00974 1.95391 A55 1.95068 0.00034 0.00075 0.00388 0.00461 1.95529 A56 1.79489 -0.00044 0.00002 0.00001 -0.00006 1.79483 A57 1.96650 0.00012 0.00265 0.01097 0.01365 1.98015 A58 1.96164 0.00001 0.00037 -0.00146 -0.00112 1.96052 A59 1.92057 0.00036 -0.00114 0.01038 0.00918 1.92976 A60 2.00765 -0.00165 -0.00178 -0.02012 -0.02185 1.98580 A61 1.95342 0.00050 -0.00263 -0.00710 -0.00976 1.94366 A62 1.77037 0.00147 -0.00125 -0.00260 -0.00400 1.76637 A63 1.89728 -0.00040 0.00193 0.01101 0.01291 1.91019 A64 1.90391 -0.00018 0.00526 0.01069 0.01591 1.91982 A65 2.15245 -0.00081 0.00004 -0.00056 -0.00116 2.15129 A66 2.14243 0.00012 0.00014 -0.00074 -0.00125 2.14118 A67 1.98827 0.00069 0.00007 0.00166 0.00133 1.98960 A68 2.10569 -0.00052 -0.00020 -0.00155 -0.00176 2.10394 A69 2.21587 0.00004 0.00033 0.00148 0.00181 2.21767 A70 1.96161 0.00048 -0.00014 0.00005 -0.00012 1.96149 A71 2.16050 -0.00092 0.00025 0.00093 0.00116 2.16166 A72 1.99430 0.00065 0.00105 0.00434 0.00540 1.99970 A73 2.12838 0.00027 -0.00129 -0.00528 -0.00656 2.12182 A74 2.09601 -0.00044 -0.00012 -0.00118 -0.00138 2.09463 A75 2.06122 0.00064 0.00046 0.00354 0.00404 2.06526 A76 2.12576 -0.00019 -0.00037 -0.00239 -0.00272 2.12304 D1 -2.71179 0.00046 0.05872 0.08299 0.14171 -2.57008 D2 1.70226 0.00181 0.05804 0.09177 0.14982 1.85207 D3 -0.59145 0.00049 0.05671 0.08368 0.14039 -0.45106 D4 -2.29227 -0.00223 -0.06155 -0.04974 -0.11128 -2.40356 D5 -0.46514 -0.00217 -0.06427 -0.05204 -0.11632 -0.58146 D6 1.82561 -0.00236 -0.05897 -0.05003 -0.10899 1.71662 D7 2.83995 -0.00169 -0.01458 -0.03712 -0.05169 2.78827 D8 1.04832 -0.00268 -0.01203 -0.03992 -0.05196 0.99636 D9 -1.17775 -0.00129 -0.01583 -0.03525 -0.05108 -1.22883 D10 -2.23410 -0.00012 -0.06357 -0.05609 -0.11968 -2.35378 D11 -0.38702 -0.00131 -0.06304 -0.05940 -0.12243 -0.50945 D12 1.84505 0.00022 -0.06231 -0.05430 -0.11661 1.72844 D13 -2.54326 0.00048 0.04589 0.02389 0.06978 -2.47348 D14 1.89353 -0.00108 0.04917 0.02583 0.07500 1.96853 D15 -0.38277 -0.00081 0.04801 0.02382 0.07184 -0.31093 D16 1.60555 -0.00083 0.01682 -0.01366 0.00317 1.60871 D17 -2.88795 -0.00118 0.01454 -0.01521 -0.00067 -2.88862 D18 -0.59974 -0.00152 0.01438 -0.01669 -0.00231 -0.60205 D19 -2.40175 -0.00109 0.06903 0.09079 0.15982 -2.24193 D20 2.03639 -0.00074 0.07023 0.09383 0.16408 2.20046 D21 -0.18003 -0.00179 0.06986 0.09452 0.16438 -0.01565 D22 1.78997 -0.00080 0.01961 -0.00520 0.01443 1.80440 D23 -2.62580 -0.00168 0.02100 -0.00835 0.01262 -2.61318 D24 -0.39076 -0.00004 0.01724 -0.00530 0.01195 -0.37881 D25 -2.19411 0.00106 0.04050 0.03966 0.08017 -2.11394 D26 2.24122 -0.00068 0.03867 0.03141 0.07008 2.31130 D27 -0.00571 -0.00018 0.04232 0.03152 0.07384 0.06813 D28 2.96784 -0.00004 -0.00618 -0.00935 -0.01553 2.95232 D29 0.87697 -0.00023 -0.00627 -0.00879 -0.01506 0.86191 D30 -1.22499 0.00016 -0.00547 -0.00526 -0.01074 -1.23573 D31 -3.01914 0.00272 0.16497 0.31904 0.48404 -2.53511 D32 -1.08897 0.00254 0.16218 0.31356 0.47575 -0.61323 D33 1.13725 0.00076 0.16698 0.30309 0.47005 1.60730 D34 -2.99331 0.00218 -0.04433 0.12800 0.08364 -2.90968 D35 1.30403 0.00109 -0.04090 0.13646 0.09573 1.39977 D36 -0.88174 0.00226 -0.04444 0.14437 0.09979 -0.78195 D37 -2.58810 0.00089 -0.01555 -0.00244 -0.01803 -2.60613 D38 -0.35196 0.00018 -0.01532 0.00442 -0.01090 -0.36286 D39 1.67059 0.00004 -0.01673 -0.00229 -0.01904 1.65154 D40 2.78563 -0.00080 0.01382 0.00387 0.01764 2.80328 D41 0.66381 -0.00053 0.01389 0.00683 0.02058 0.68438 D42 -1.37935 -0.00043 0.01482 0.00840 0.02317 -1.35618 D43 1.25925 -0.00046 -0.00010 -0.00645 -0.00660 1.25266 D44 -0.88018 0.00015 0.00113 -0.00492 -0.00370 -0.88388 D45 -2.94183 -0.00043 0.00202 -0.00591 -0.00392 -2.94575 D46 -1.75864 -0.00025 -0.00223 -0.00313 -0.00540 -1.76404 D47 2.38511 0.00036 -0.00099 -0.00159 -0.00250 2.38261 D48 0.32346 -0.00023 -0.00010 -0.00258 -0.00272 0.32074 D49 0.10503 0.00015 -0.00830 -0.02462 -0.03291 0.07213 D50 -3.04549 -0.00041 0.00514 0.02035 0.02549 -3.01999 D51 3.12101 0.00003 -0.00627 -0.02838 -0.03464 3.08636 D52 -0.02951 -0.00053 0.00717 0.01659 0.02376 -0.00576 D53 3.05181 -0.00012 -0.00102 -0.00779 -0.00880 3.04301 D54 -0.09087 -0.00029 -0.00095 -0.01025 -0.01121 -0.10207 D55 0.03517 0.00034 -0.00331 -0.00496 -0.00826 0.02691 D56 -3.10750 0.00017 -0.00324 -0.00743 -0.01067 -3.11817 D57 -3.12929 -0.00017 0.00637 0.02533 0.03169 -3.09761 D58 0.02117 0.00039 -0.00698 -0.01935 -0.02633 -0.00517 D59 -0.03599 0.00010 0.00614 0.03341 0.03954 0.00355 D60 3.11448 0.00066 -0.00721 -0.01127 -0.01848 3.09600 D61 3.12175 0.00014 -0.00107 0.00436 0.00329 3.12503 D62 -0.01384 -0.00008 0.00227 0.00865 0.01090 -0.00294 D63 0.02908 -0.00014 -0.00083 -0.00385 -0.00468 0.02440 D64 -3.10651 -0.00036 0.00251 0.00043 0.00293 -3.10358 D65 1.25468 0.00042 0.00221 0.01882 0.02106 1.27574 D66 -3.01857 0.00007 -0.00101 0.01153 0.01048 -3.00808 D67 -0.86998 -0.00017 0.00186 0.01491 0.01676 -0.85322 D68 -2.93928 0.00029 0.00170 0.01588 0.01760 -2.92168 D69 -0.92934 -0.00006 -0.00153 0.00859 0.00703 -0.92232 D70 1.21924 -0.00030 0.00134 0.01197 0.01330 1.23255 D71 -0.83196 0.00046 0.00189 0.01790 0.01984 -0.81213 D72 1.17798 0.00010 -0.00133 0.01062 0.00926 1.18724 D73 -2.95662 -0.00013 0.00154 0.01400 0.01554 -2.94108 D74 1.95261 -0.00222 0.01155 -0.03142 -0.01985 1.93276 D75 -0.09822 -0.00028 0.01003 -0.01613 -0.00609 -0.10432 D76 -2.21431 -0.00008 0.00820 -0.02008 -0.01190 -2.22621 D77 -2.17579 -0.00258 0.00829 -0.03916 -0.03084 -2.20663 D78 2.05657 -0.00064 0.00677 -0.02388 -0.01709 2.03948 D79 -0.05952 -0.00044 0.00494 -0.02783 -0.02289 -0.08242 D80 -0.12112 -0.00167 0.00958 -0.03204 -0.02246 -0.14357 D81 -2.17195 0.00027 0.00806 -0.01675 -0.00870 -2.18065 D82 1.99515 0.00047 0.00623 -0.02070 -0.01451 1.98064 D83 -2.82302 0.00031 -0.00412 0.00072 -0.00334 -2.82637 D84 -0.68977 -0.00062 -0.00744 -0.01926 -0.02672 -0.71649 D85 1.31524 -0.00028 -0.00139 -0.00430 -0.00572 1.30952 D86 1.39048 0.00022 -0.00180 0.00618 0.00442 1.39490 D87 -2.75946 -0.00071 -0.00512 -0.01381 -0.01895 -2.77841 D88 -0.75444 -0.00037 0.00092 0.00116 0.00205 -0.75240 D89 -0.76437 0.00046 -0.00513 0.00093 -0.00417 -0.76854 D90 1.36888 -0.00046 -0.00844 -0.01905 -0.02754 1.34134 D91 -2.90929 -0.00013 -0.00240 -0.00409 -0.00654 -2.91583 D92 0.59727 -0.00082 0.00397 0.02627 0.03031 0.62758 D93 -1.47454 -0.00139 0.00704 0.02521 0.03222 -1.44232 D94 2.80856 -0.00157 0.00346 0.00998 0.01342 2.82198 D95 2.54064 0.00093 -0.00446 0.02163 0.01723 2.55786 D96 0.46883 0.00035 -0.00140 0.02057 0.01914 0.48797 D97 -1.53126 0.00017 -0.00497 0.00535 0.00033 -1.53093 D98 -1.62314 0.00081 -0.00108 0.03404 0.03301 -1.59014 D99 2.58823 0.00023 0.00199 0.03298 0.03492 2.62315 D100 0.58814 0.00005 -0.00158 0.01775 0.01612 0.60426 D101 -3.12012 -0.00037 0.00603 0.00984 0.01587 -3.10425 D102 0.00001 -0.00014 0.00448 0.00860 0.01307 0.01308 D103 0.01501 -0.00013 0.00243 0.00522 0.00764 0.02265 D104 3.13514 0.00010 0.00088 0.00398 0.00484 3.13998 D105 -0.02706 0.00002 -0.00189 -0.00682 -0.00870 -0.03576 D106 3.13681 -0.00023 -0.00029 -0.00560 -0.00590 3.13092 D107 3.11570 0.00021 -0.00197 -0.00418 -0.00614 3.10956 D108 -0.00362 -0.00005 -0.00037 -0.00296 -0.00334 -0.00695 Item Value Threshold Converged? Maximum Force 0.005372 0.002500 NO RMS Force 0.001382 0.001667 YES Maximum Displacement 0.884190 0.010000 NO RMS Displacement 0.201279 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.924774 0.000000 3 P 2.928781 5.556526 0.000000 4 O 1.612413 1.649720 3.946288 0.000000 5 O 1.651778 4.031796 1.619519 2.485668 0.000000 6 O 3.902842 1.596549 6.264558 2.464236 4.911667 7 O 1.600557 3.731159 3.138738 2.487577 2.566373 8 O 3.084624 1.606630 5.999862 2.546211 4.600426 9 O 3.944004 6.491930 1.599037 4.996737 2.516975 10 O 3.940341 6.065523 1.604499 4.439536 2.531048 11 O 8.641949 6.812946 10.061107 7.227022 9.148077 12 O 7.831953 5.542562 9.453674 6.237339 8.259712 13 O 6.546290 4.461081 8.664624 5.242032 7.538749 14 O 1.473610 3.323571 3.778455 2.624426 2.606991 15 O 3.807894 1.474494 6.209025 2.631326 4.597794 16 O 3.206017 6.021159 1.488043 4.471053 2.597669 17 O 9.223983 6.671632 11.580647 7.873985 10.311232 18 O 11.557001 9.632549 13.920649 10.632621 12.897263 19 N 8.715096 6.690894 10.807918 7.513029 9.771905 20 N 10.193135 7.962033 12.578994 9.061154 11.435682 21 C 5.274077 2.643665 7.545850 3.753409 6.162399 22 C 7.820586 5.838050 9.740443 6.519403 8.715426 23 C 6.150771 3.905250 8.134131 4.661602 6.930932 24 C 8.447159 6.274887 10.237890 6.992342 9.160067 25 C 7.574716 5.165233 9.484005 6.028796 8.262549 26 C 9.306416 6.990599 11.609884 8.060246 10.443677 27 C 10.629155 8.677780 12.930051 9.635383 11.906101 28 C 9.117949 7.425720 11.105959 8.085981 10.210841 29 C 10.043966 8.364501 12.133676 9.102608 11.239863 30 H 2.152045 4.661439 2.776408 3.350408 2.705418 31 H 3.205624 2.152605 6.106412 2.983039 4.688758 32 H 4.363414 6.479526 2.145567 4.852379 3.190163 33 H 4.219531 6.914453 2.155560 5.479602 3.056938 34 H 8.666635 6.816954 9.968970 7.195948 9.037332 35 H 8.722439 6.331200 10.364073 7.117397 9.145344 36 H 10.711225 8.344989 13.203937 9.566522 11.989508 37 H 5.458719 2.826991 7.561078 3.871772 6.129022 38 H 5.785586 2.984684 8.285810 4.378238 6.849424 39 H 7.874661 6.241031 9.543026 6.664209 8.673517 40 H 5.869538 4.045371 7.521642 4.408168 6.449022 41 H 9.448029 7.147692 11.310753 7.981749 10.200106 42 H 7.944420 5.298009 10.073820 6.408246 8.752713 43 H 8.811371 7.400804 10.578752 7.843754 9.809354 44 H 10.508032 9.062679 12.490731 9.684128 11.703887 6 7 8 9 10 6 O 0.000000 7 O 4.179028 0.000000 8 O 2.508306 3.605276 0.000000 9 O 7.420720 4.523659 6.959271 0.000000 10 O 6.478702 4.008401 6.809737 2.482461 0.000000 11 O 5.276447 8.389934 7.666431 11.369124 9.510152 12 O 4.345438 8.106411 6.710764 10.502677 9.013739 13 O 2.921694 6.305675 4.845352 9.998799 8.629590 14 O 4.638164 2.661419 3.016175 4.358025 5.060756 15 O 2.629978 4.951216 2.629294 6.856742 6.678057 16 O 6.630016 2.767006 6.121319 2.635580 2.629195 17 O 5.411980 9.171482 6.879389 12.812997 11.600419 18 O 8.454076 10.997465 9.170873 15.325746 14.135367 19 N 5.211912 8.281318 6.813697 12.207589 10.742460 20 N 6.709142 9.847844 7.782395 13.923245 12.700406 21 C 1.451014 5.623267 3.575311 8.635232 7.613460 22 C 4.269095 7.462763 6.254424 11.118508 9.549595 23 C 2.393222 6.184304 4.743733 9.360409 7.979450 24 C 4.751002 8.297616 6.990711 11.520949 9.891568 25 C 3.789655 7.695836 6.057713 10.644711 9.215504 26 C 5.646495 9.045534 7.044050 12.933426 11.637565 27 C 7.415154 10.085424 8.348257 14.343181 13.072996 28 C 5.974676 8.454807 7.362959 12.580380 11.064700 29 C 7.008998 9.339506 8.099937 13.609964 12.191942 30 H 5.165325 0.987903 4.460122 4.126389 3.817502 31 H 3.368129 3.977399 0.976157 6.878148 7.073598 32 H 6.709526 4.066025 7.145553 3.215594 0.974113 33 H 7.932055 4.742733 7.182580 0.974015 3.307976 34 H 5.369951 8.554876 7.840949 11.195228 9.333426 35 H 5.196291 9.047434 7.475170 11.366769 9.911346 36 H 7.197834 10.472679 8.126815 14.495034 13.379815 37 H 2.089603 6.047177 4.068014 8.509351 7.542890 38 H 2.090101 6.155489 3.522377 9.341255 8.499255 39 H 4.653101 7.338581 6.671030 10.984955 9.249598 40 H 2.559568 5.811993 5.038401 8.785882 7.200926 41 H 5.667641 9.323607 7.799341 12.577543 10.976097 42 H 4.072427 8.168320 6.055858 11.180147 9.934703 43 H 5.921739 8.019210 7.402226 12.095549 10.456042 44 H 7.735808 9.664475 8.709240 14.003543 12.558677 11 12 13 14 15 11 O 0.000000 12 O 2.767681 0.000000 13 O 3.222756 3.576633 0.000000 14 O 9.722303 8.718128 7.349574 0.000000 15 O 7.366233 5.567398 5.286081 3.914470 0.000000 16 O 10.414781 10.116689 8.817588 3.948171 6.914163 17 O 4.314652 4.404394 3.108253 9.754961 7.037235 18 O 7.423804 8.643435 6.026787 11.976599 10.417515 19 N 3.503466 4.832732 2.332673 9.463022 7.478357 20 N 5.576562 6.444128 4.186960 10.679584 8.595250 21 C 4.496776 3.166696 2.400556 5.926704 3.041013 22 C 2.334592 3.640826 1.416218 8.703439 6.607536 23 C 3.022979 2.428146 1.433818 7.015308 4.479854 24 C 1.424036 2.480808 2.390400 9.361182 6.760902 25 C 2.460102 1.417470 2.325263 8.395955 5.425914 26 C 4.325724 5.067932 3.015128 9.891212 7.580392 27 C 6.228851 7.496997 4.869496 11.140137 9.479924 28 C 4.320240 6.050203 3.244444 9.888900 8.386715 29 C 5.584176 7.238622 4.393330 10.700152 9.322925 30 H 9.234092 9.031628 7.230808 2.976549 5.809255 31 H 8.573966 7.447350 5.764849 2.681337 2.728932 32 H 9.391481 9.182347 8.612671 5.570774 7.245686 33 H 12.091577 11.248555 10.538383 4.368184 7.303844 34 H 0.972215 2.218981 3.754512 9.761416 7.216437 35 H 3.172136 0.971675 4.270041 9.551979 6.217296 36 H 6.289586 6.853537 4.869386 11.093732 8.848326 37 H 4.808913 2.872675 3.340396 6.090770 2.730964 38 H 5.020541 3.717767 2.559397 6.216289 3.253273 39 H 2.209893 4.153644 2.081168 8.882845 7.142828 40 H 2.831991 2.570728 2.092906 6.918268 4.718668 41 H 2.096828 3.027172 3.207146 10.298283 7.536298 42 H 3.377546 2.085873 2.688145 8.599270 5.400579 43 H 4.132708 6.136461 3.348504 9.698988 8.465584 44 H 6.333628 8.168583 5.232986 11.177689 10.112134 16 17 18 19 20 16 O 0.000000 17 O 11.783851 0.000000 18 O 13.648121 4.572173 0.000000 19 N 10.810908 2.311367 4.067578 0.000000 20 N 12.523023 2.285670 2.288511 2.338768 0.000000 21 C 8.013838 4.330271 7.964843 4.578114 5.980864 22 C 9.871045 2.820359 5.521073 1.460025 3.695769 23 C 8.521766 3.726540 7.323992 3.520791 5.318745 24 C 10.569727 2.923879 6.471419 2.575522 4.431224 25 C 9.964245 3.138704 7.283981 3.506632 5.098329 26 C 11.671095 1.219759 3.598811 1.405192 1.383502 27 C 12.720030 3.621903 1.218461 2.852204 1.414479 28 C 10.933224 3.552461 3.577584 1.385330 2.675485 29 C 11.863847 4.073963 2.398778 2.412136 2.387341 30 H 1.999935 10.117764 11.762384 9.144781 10.712725 31 H 6.255242 7.610762 9.871751 7.697526 8.522621 32 H 2.637499 11.655657 13.971234 10.614762 12.630873 33 H 2.700368 13.330672 15.666775 12.719145 14.351383 34 H 10.455498 4.817043 8.277858 4.346666 6.331386 35 H 11.060803 4.446525 8.811519 5.193019 6.573943 36 H 13.185223 2.468248 2.486409 3.244101 1.015258 37 H 8.219763 4.942021 8.886820 5.436351 6.810698 38 H 8.677578 3.794760 7.388957 4.416352 5.413260 39 H 9.602330 3.855763 5.920104 2.052026 4.388502 40 H 7.942074 4.680832 8.045346 4.104763 6.140967 41 H 11.642391 2.564879 6.134216 2.681936 4.070614 42 H 10.550206 2.509857 6.957276 3.594381 4.693821 43 H 10.360796 4.391962 4.508204 2.085335 3.758548 44 H 12.105795 5.156357 2.706686 3.393868 3.378671 21 22 23 24 25 21 C 0.000000 22 C 3.615303 0.000000 23 C 1.511001 2.302861 0.000000 24 C 3.754984 1.545260 2.379015 0.000000 25 C 2.553677 2.414263 1.535422 1.543149 0.000000 26 C 4.799283 2.484116 4.021813 3.097330 3.719666 27 C 6.899447 4.306059 6.166461 5.289631 6.137910 28 C 5.609404 2.448463 4.564102 3.723867 4.770841 29 C 6.663067 3.715085 5.757433 4.905361 5.916158 30 H 6.607696 8.345721 7.136993 9.206204 8.647634 31 H 4.337023 7.177572 5.610254 7.866121 6.856163 32 H 7.860339 9.444566 8.069842 9.857284 9.325530 33 H 9.200297 11.698304 9.982168 12.184492 11.312043 34 H 4.520245 3.116400 3.175319 1.946356 2.442887 35 H 3.917619 4.166701 3.258419 2.811095 1.954487 36 H 6.383933 4.496871 5.882063 5.052415 5.549879 37 H 1.093283 4.387997 2.147304 4.179130 2.752107 38 H 1.094107 3.771359 2.150816 4.014466 2.873649 39 H 4.252270 1.096018 2.863873 2.123892 3.158155 40 H 2.154271 2.715817 1.098213 2.737033 2.164181 41 H 4.556010 2.221218 3.322829 1.095003 2.205520 42 H 2.685145 2.886044 2.165117 2.178972 1.098652 43 H 5.731874 2.557944 4.592088 3.874645 4.970722 44 H 7.529396 4.573379 6.616782 5.811122 6.873037 26 27 28 29 30 26 C 0.000000 27 C 2.526032 0.000000 28 C 2.424817 2.431633 0.000000 29 C 2.854837 1.458531 1.348370 0.000000 30 H 9.948401 10.878361 9.234080 10.084988 0.000000 31 H 7.835047 9.109085 8.260720 8.940661 4.714879 32 H 11.598737 12.911978 10.829992 11.946107 3.798404 33 H 13.422402 14.729097 13.044080 14.014496 4.214166 34 H 5.027915 7.088301 5.254711 6.515742 9.401754 35 H 5.237585 7.708686 6.466206 7.580753 9.979436 36 H 2.029245 2.073836 3.689951 3.309468 11.354338 37 H 5.579252 7.820350 6.548040 7.630054 7.010680 38 H 4.350094 6.407573 5.488383 6.381312 7.141129 39 H 3.344544 4.712891 2.458493 3.805601 8.155529 40 H 4.851007 6.857245 4.967461 6.249381 6.716855 41 H 2.833873 5.022141 3.858499 4.852218 10.241097 42 H 3.383051 5.893008 4.955263 5.933829 9.144079 43 H 3.367836 3.433463 1.085621 2.128256 8.744592 44 H 3.937285 2.190328 2.126319 1.082473 10.337209 31 32 33 34 35 31 H 0.000000 32 H 7.495992 0.000000 33 H 7.009237 3.912150 0.000000 34 H 8.708874 9.275063 11.963606 0.000000 35 H 8.171514 10.101010 12.119060 2.574842 0.000000 36 H 8.791331 13.363764 14.907192 6.967348 6.883135 37 H 4.685779 7.889529 9.129935 4.608228 3.556790 38 H 4.202980 8.762971 9.834272 5.139858 4.293897 39 H 7.630396 9.040954 11.578988 3.095440 4.750028 40 H 5.925153 7.234332 9.462792 2.879146 3.517120 41 H 8.642735 10.950302 13.236230 2.541866 3.011186 42 H 6.777569 10.103885 11.802902 3.406543 2.251040 43 H 8.338231 10.146406 12.574385 5.084140 6.652910 44 H 9.546986 12.242427 14.374360 7.291270 8.547848 36 37 38 39 40 36 H 0.000000 37 H 7.144369 0.000000 38 H 5.686894 1.785994 0.000000 39 H 5.287279 5.010430 4.589763 0.000000 40 H 6.792283 2.559740 3.056883 2.869324 0.000000 41 H 4.581030 4.929117 4.625008 2.856780 3.802923 42 H 4.964369 2.866991 2.587426 3.838968 3.061459 43 H 4.772273 6.663707 5.801653 2.098033 4.756441 44 H 4.223591 8.525122 7.293672 4.465644 7.008685 41 42 43 44 41 H 0.000000 42 H 2.412974 0.000000 43 H 4.213887 5.370404 0.000000 44 H 5.801998 6.960532 2.484635 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.904060 -0.896580 0.486653 2 15 0 1.453976 0.042909 1.778454 3 15 0 6.113283 -0.065257 -1.247127 4 8 0 2.661444 0.116750 0.656783 5 8 0 5.042284 0.170644 -0.055425 6 8 0 0.210929 0.321776 0.816147 7 8 0 3.474125 -1.710390 -0.822794 8 8 0 1.337699 -1.531680 2.075786 9 8 0 7.502604 0.330854 -0.561705 10 8 0 5.867223 1.184451 -2.222884 11 8 0 -3.501878 2.800543 -1.996623 12 8 0 -2.377244 3.779079 0.335270 13 8 0 -2.492268 0.259532 -0.290719 14 8 0 4.328496 -1.623376 1.696259 15 8 0 1.637750 0.933681 2.939008 16 8 0 6.020364 -1.415766 -1.864996 17 8 0 -5.180449 0.507353 1.249899 18 8 0 -7.394805 -3.242657 -0.142515 19 7 0 -4.685268 -0.295073 -0.860392 20 7 0 -6.279111 -1.347167 0.489645 21 6 0 -0.896832 1.140919 1.271462 22 6 0 -3.599044 0.655324 -1.080700 23 6 0 -1.769682 1.442566 0.075525 24 6 0 -3.871989 2.147553 -0.786458 25 6 0 -2.886847 2.456621 0.360400 26 6 0 -5.382450 -0.301617 0.359632 27 6 0 -6.581161 -2.381381 -0.426826 28 6 0 -4.911860 -1.278827 -1.809088 29 6 0 -5.810716 -2.272849 -1.660498 30 1 0 4.264370 -2.136443 -1.235036 31 1 0 1.904155 -1.780067 2.830977 32 1 0 5.621743 0.873456 -3.112781 33 1 0 8.021555 -0.458712 -0.325103 34 1 0 -3.119497 3.660427 -1.752518 35 1 0 -3.044164 4.371070 0.721168 36 1 0 -6.758296 -1.385978 1.383862 37 1 0 -0.513966 2.070949 1.700094 38 1 0 -1.467886 0.597582 2.030245 39 1 0 -3.363621 0.600299 -2.149720 40 1 0 -1.157139 1.800600 -0.762731 41 1 0 -4.911015 2.354197 -0.509413 42 1 0 -3.352537 2.225487 1.328256 43 1 0 -4.303945 -1.191348 -2.704275 44 1 0 -5.965601 -3.018134 -2.430115 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2493445 0.0479302 0.0465047 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3600.9384322436 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.15850733 A.U. after 15 cycles Convg = 0.7951D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008582704 RMS 0.001867280 Step number 18 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.61D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00121 0.00247 0.00401 0.00629 0.00803 Eigenvalues --- 0.01389 0.02014 0.02131 0.02458 0.02510 Eigenvalues --- 0.02598 0.02653 0.02670 0.02790 0.02802 Eigenvalues --- 0.02836 0.03243 0.03454 0.03782 0.04118 Eigenvalues --- 0.04653 0.04983 0.05270 0.05302 0.05361 Eigenvalues --- 0.05406 0.05478 0.05481 0.05511 0.05530 Eigenvalues --- 0.05570 0.05680 0.05779 0.06106 0.06236 Eigenvalues --- 0.06375 0.07066 0.08116 0.08631 0.10301 Eigenvalues --- 0.11524 0.13382 0.13507 0.13593 0.13818 Eigenvalues --- 0.14328 0.14778 0.14824 0.15066 0.15399 Eigenvalues --- 0.15485 0.15933 0.15997 0.16000 0.16003 Eigenvalues --- 0.16010 0.16033 0.16100 0.16410 0.16582 Eigenvalues --- 0.16794 0.17717 0.18889 0.19897 0.20374 Eigenvalues --- 0.21479 0.21540 0.21685 0.21830 0.21935 Eigenvalues --- 0.22212 0.22409 0.22706 0.23408 0.23512 Eigenvalues --- 0.24574 0.24689 0.25011 0.25259 0.26205 Eigenvalues --- 0.26935 0.27355 0.28062 0.31683 0.33628 Eigenvalues --- 0.33882 0.34278 0.34326 0.34443 0.34938 Eigenvalues --- 0.37114 0.37883 0.38836 0.41121 0.43116 Eigenvalues --- 0.46042 0.48415 0.48503 0.49889 0.50607 Eigenvalues --- 0.51246 0.51407 0.53428 0.54575 0.56633 Eigenvalues --- 0.60506 0.61048 0.62274 0.65337 0.76942 Eigenvalues --- 0.77114 0.77179 0.79064 0.91816 0.92080 Eigenvalues --- 0.93472 0.94295 0.94932 0.95654 0.96826 Eigenvalues --- 0.97701 0.98855 0.99842 1.00022 1.00110 Eigenvalues --- 1.028981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.462 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.32329 -1.14479 0.82151 Cosine: 0.841 > 0.840 Length: 1.261 GDIIS step was calculated using 3 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.12317358 RMS(Int)= 0.00430085 Iteration 2 RMS(Cart)= 0.00685448 RMS(Int)= 0.00026512 Iteration 3 RMS(Cart)= 0.00004895 RMS(Int)= 0.00026185 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00026185 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04702 -0.00434 -0.00105 -0.00632 -0.00737 3.03965 R2 3.12141 -0.00495 -0.00545 0.00206 -0.00339 3.11802 R3 3.02462 -0.00353 0.00030 -0.00241 -0.00211 3.02250 R4 2.78472 -0.00092 -0.00082 0.00070 -0.00013 2.78459 R5 3.11752 -0.00092 -0.00263 0.00516 0.00253 3.12005 R6 3.01704 -0.00483 -0.00185 -0.00215 -0.00400 3.01304 R7 3.03609 0.00091 0.00180 0.00486 0.00666 3.04275 R8 2.78639 -0.00166 -0.00075 -0.00052 -0.00127 2.78512 R9 3.06045 -0.00223 0.00113 -0.00004 0.00109 3.06154 R10 3.02174 -0.00055 0.00081 0.00423 0.00503 3.02678 R11 3.03206 -0.00387 -0.00190 0.00109 -0.00081 3.03126 R12 2.81199 -0.00170 -0.00224 0.00037 -0.00187 2.81013 R13 2.74202 -0.00141 -0.00026 -0.00009 -0.00035 2.74167 R14 1.86687 -0.00277 -0.00323 -0.00162 -0.00484 1.86202 R15 1.84467 -0.00171 -0.00086 -0.00326 -0.00412 1.84055 R16 1.84062 -0.00192 -0.00068 -0.00372 -0.00439 1.83623 R17 1.84081 -0.00216 -0.00092 -0.00367 -0.00459 1.83621 R18 2.69104 -0.00229 -0.00131 0.00742 0.00610 2.69714 R19 1.83722 0.00231 -0.00064 0.00824 0.00760 1.84482 R20 2.67863 0.00274 0.00040 0.01058 0.01098 2.68961 R21 1.83620 -0.00157 -0.00128 -0.00128 -0.00256 1.83364 R22 2.67626 0.00351 0.00201 0.01161 0.01398 2.69024 R23 2.70952 -0.00060 -0.00011 -0.00496 -0.00505 2.70448 R24 2.30501 0.00234 0.00089 0.00524 0.00613 2.31114 R25 2.30256 -0.00012 0.00014 0.00134 0.00148 2.30404 R26 2.75905 -0.00006 0.00263 -0.00063 0.00200 2.76105 R27 2.65543 -0.00291 -0.00111 -0.00784 -0.00899 2.64644 R28 2.61789 -0.00115 -0.00033 -0.00315 -0.00347 2.61442 R29 2.61444 -0.00216 -0.00124 -0.00675 -0.00804 2.60640 R30 2.67298 -0.00077 -0.00039 -0.00064 -0.00104 2.67193 R31 1.91856 -0.00087 -0.00039 -0.00352 -0.00391 1.91465 R32 2.85538 -0.00066 -0.00049 0.00100 0.00051 2.85589 R33 2.06600 0.00021 0.00058 -0.00035 0.00022 2.06623 R34 2.06756 0.00006 0.00008 -0.00026 -0.00018 2.06738 R35 2.92012 0.00425 0.00471 0.00222 0.00701 2.92713 R36 2.07117 -0.00078 -0.00038 -0.00347 -0.00385 2.06732 R37 2.90153 -0.00060 0.00068 0.00340 0.00400 2.90553 R38 2.07532 0.00048 0.00014 0.00024 0.00037 2.07570 R39 2.91613 -0.00106 -0.00153 -0.00559 -0.00749 2.90864 R40 2.06926 0.00006 -0.00036 -0.00337 -0.00373 2.06553 R41 2.07615 -0.00265 -0.00264 -0.00440 -0.00705 2.06911 R42 2.75622 -0.00170 -0.00129 -0.00777 -0.00902 2.74720 R43 2.54805 0.00036 0.00033 0.00211 0.00249 2.55054 R44 2.05153 -0.00091 -0.00041 -0.00391 -0.00432 2.04721 R45 2.04558 -0.00062 -0.00031 -0.00375 -0.00406 2.04152 A1 1.73111 0.00080 0.00518 -0.00373 0.00146 1.73257 A2 1.77098 0.00098 0.00354 0.00049 0.00403 1.77501 A3 2.03233 -0.00012 0.00116 -0.00582 -0.00467 2.02765 A4 1.81845 -0.00158 -0.00548 0.00506 -0.00039 1.81806 A5 1.97097 0.00033 -0.00060 0.00111 0.00056 1.97152 A6 2.09225 -0.00032 -0.00281 0.00255 -0.00025 2.09200 A7 1.72362 -0.00097 0.00233 -0.00582 -0.00348 1.72014 A8 1.79535 0.00219 0.00572 0.00222 0.00792 1.80327 A9 2.00082 -0.00109 -0.00574 0.00154 -0.00422 1.99660 A10 1.79916 -0.00133 -0.00412 -0.00086 -0.00496 1.79420 A11 2.05548 0.00078 0.00245 -0.00151 0.00093 2.05641 A12 2.04365 0.00039 0.00019 0.00338 0.00355 2.04720 A13 1.79577 0.00192 -0.00025 0.01313 0.01290 1.80867 A14 1.80557 -0.00092 -0.00384 -0.00306 -0.00691 1.79866 A15 1.97843 -0.00160 -0.00391 -0.00161 -0.00550 1.97293 A16 1.77315 -0.00051 0.00229 -0.00438 -0.00204 1.77111 A17 2.04548 -0.00062 0.00117 -0.00756 -0.00634 2.03915 A18 2.03175 0.00181 0.00401 0.00459 0.00861 2.04036 A19 2.22392 -0.00333 0.00363 -0.03173 -0.02811 2.19582 A20 2.21814 -0.00858 -0.01235 -0.01885 -0.03119 2.18695 A21 2.09887 -0.00338 -0.00488 -0.00852 -0.01340 2.08547 A22 1.92389 0.00100 0.00566 0.00385 0.00952 1.93341 A23 1.92896 0.00072 0.00472 -0.00260 0.00212 1.93108 A24 1.94576 -0.00043 -0.00011 -0.00156 -0.00167 1.94409 A25 1.92361 0.00006 0.00293 -0.00369 -0.00076 1.92285 A26 1.86964 -0.00313 0.00259 -0.03575 -0.03316 1.83648 A27 1.89084 -0.00059 -0.00075 -0.00836 -0.00911 1.88173 A28 1.88151 0.00146 0.00722 0.01110 0.01777 1.89928 A29 2.09805 -0.00641 -0.00152 -0.00456 -0.00607 2.09198 A30 2.07214 0.00532 0.00112 0.00354 0.00467 2.07681 A31 2.10612 0.00108 -0.00032 0.00010 -0.00032 2.10580 A32 2.25244 -0.00070 -0.00037 -0.00418 -0.00466 2.24778 A33 2.00155 0.00061 0.00091 0.00396 0.00487 2.00642 A34 2.02855 0.00010 -0.00042 0.00061 0.00019 2.02875 A35 1.88110 0.00140 0.00403 0.00001 0.00403 1.88513 A36 1.91336 -0.00063 -0.00137 -0.00465 -0.00603 1.90733 A37 1.91318 -0.00035 -0.00188 0.00079 -0.00111 1.91208 A38 1.92067 -0.00024 -0.00190 -0.00032 -0.00221 1.91847 A39 1.92468 -0.00077 -0.00095 0.00148 0.00054 1.92522 A40 1.91063 0.00059 0.00206 0.00259 0.00466 1.91529 A41 1.89160 0.00324 0.00303 -0.01712 -0.01416 1.87744 A42 1.87727 -0.00164 -0.00070 -0.00084 -0.00191 1.87537 A43 1.94140 -0.00161 -0.00398 0.00517 0.00134 1.94274 A44 2.05835 -0.00280 0.00035 -0.00265 -0.00212 2.05623 A45 1.84866 0.00071 -0.00160 0.00948 0.00778 1.85644 A46 1.84642 0.00197 0.00253 0.00740 0.00985 1.85627 A47 1.90559 0.00130 0.00194 0.00891 0.01121 1.91680 A48 1.79840 -0.00138 0.00393 0.01605 0.01947 1.81786 A49 1.93383 0.00044 0.00033 -0.00871 -0.00840 1.92543 A50 1.98811 -0.00004 -0.00357 -0.00244 -0.00606 1.98205 A51 1.92519 -0.00090 -0.00137 -0.00912 -0.01060 1.91458 A52 1.90936 0.00061 -0.00096 -0.00342 -0.00426 1.90510 A53 1.80810 0.00761 0.01699 0.06022 0.07812 1.88622 A54 1.95391 -0.00583 -0.01368 -0.03877 -0.05338 1.90053 A55 1.95529 -0.00113 0.00011 -0.01996 -0.02139 1.93390 A56 1.79483 -0.00140 -0.00040 0.01165 0.01131 1.80614 A57 1.98015 -0.00114 -0.00094 -0.00871 -0.00952 1.97063 A58 1.96052 0.00213 -0.00106 0.00155 0.00005 1.96057 A59 1.92976 -0.00000 0.00409 -0.02658 -0.02209 1.90767 A60 1.98580 -0.00271 -0.00220 -0.03091 -0.03256 1.95325 A61 1.94366 0.00211 0.00288 0.00762 0.01034 1.95400 A62 1.76637 0.00292 0.00141 0.01957 0.01966 1.78603 A63 1.91019 -0.00180 0.00020 0.01780 0.01815 1.92833 A64 1.91982 -0.00057 -0.00654 0.01463 0.00779 1.92761 A65 2.15129 -0.00150 -0.00046 -0.00366 -0.00351 2.14778 A66 2.14118 0.00116 -0.00104 -0.00082 -0.00125 2.13993 A67 1.98960 0.00050 0.00037 0.00433 0.00512 1.99472 A68 2.10394 -0.00040 -0.00023 -0.00266 -0.00289 2.10105 A69 2.21767 -0.00013 -0.00007 0.00023 0.00017 2.21784 A70 1.96149 0.00054 0.00029 0.00245 0.00278 1.96426 A71 2.16166 -0.00133 -0.00023 -0.00243 -0.00264 2.15902 A72 1.99970 0.00019 -0.00061 0.00456 0.00393 2.00363 A73 2.12182 0.00114 0.00084 -0.00214 -0.00132 2.12050 A74 2.09463 -0.00008 -0.00019 -0.00023 -0.00035 2.09427 A75 2.06526 0.00017 0.00039 0.00405 0.00440 2.06965 A76 2.12304 -0.00008 -0.00016 -0.00367 -0.00388 2.11916 D1 -2.57008 0.00002 -0.07948 0.12302 0.04354 -2.52653 D2 1.85207 0.00123 -0.07595 0.11858 0.04263 1.89471 D3 -0.45106 0.00091 -0.07606 0.11897 0.04291 -0.40814 D4 -2.40356 -0.00181 0.08357 -0.15980 -0.07623 -2.47978 D5 -0.58146 -0.00090 0.08764 -0.15923 -0.07161 -0.65307 D6 1.71662 -0.00232 0.07925 -0.15112 -0.07185 1.64477 D7 2.78827 -0.00158 0.01369 -0.05728 -0.04361 2.74466 D8 0.99636 -0.00231 0.00854 -0.05480 -0.04629 0.95007 D9 -1.22883 -0.00108 0.01636 -0.06292 -0.04651 -1.27534 D10 -2.35378 -0.00032 0.09101 -0.12963 -0.03858 -2.39236 D11 -0.50945 -0.00149 0.08868 -0.13167 -0.04301 -0.55247 D12 1.72844 -0.00003 0.08949 -0.12465 -0.03517 1.69327 D13 -2.47348 0.00077 -0.07064 0.07514 0.00451 -2.46896 D14 1.96853 -0.00096 -0.07637 0.07465 -0.00172 1.96681 D15 -0.31093 -0.00089 -0.07478 0.07197 -0.00283 -0.31375 D16 1.60871 -0.00094 -0.03119 0.00053 -0.03064 1.57807 D17 -2.88862 -0.00172 -0.02825 -0.00528 -0.03352 -2.92214 D18 -0.60205 -0.00154 -0.02841 -0.00553 -0.03396 -0.63602 D19 -2.24193 -0.00091 -0.10042 0.09092 -0.00951 -2.25144 D20 2.20046 -0.00068 -0.10167 0.09245 -0.00917 2.19129 D21 -0.01565 -0.00129 -0.10147 0.08991 -0.01161 -0.02726 D22 1.80440 -0.00093 -0.03328 0.01921 -0.01409 1.79031 D23 -2.61318 -0.00152 -0.03680 0.01836 -0.01842 -2.63160 D24 -0.37881 0.00002 -0.02881 0.01578 -0.01304 -0.39185 D25 -2.11394 0.00124 -0.05722 0.07910 0.02190 -2.09204 D26 2.31130 -0.00040 -0.05655 0.06731 0.01074 2.32203 D27 0.06813 -0.00038 -0.06265 0.07759 0.01494 0.08306 D28 2.95232 -0.00004 0.00660 -0.02761 -0.02101 2.93130 D29 0.86191 -0.00023 0.00727 -0.02456 -0.01728 0.84463 D30 -1.23573 -0.00035 0.00676 -0.02535 -0.01860 -1.25433 D31 -2.53511 0.00124 -0.19297 0.32501 0.13306 -2.40204 D32 -0.61323 0.00120 -0.19021 0.35390 0.16198 -0.45125 D33 1.60730 -0.00160 -0.20264 0.30818 0.10622 1.71352 D34 -2.90968 0.00208 0.11122 -0.00050 0.11059 -2.79909 D35 1.39977 0.00006 0.10800 0.01053 0.11854 1.51831 D36 -0.78195 0.00124 0.11622 0.00894 0.12528 -0.65667 D37 -2.60613 0.00254 0.03376 0.01889 0.05288 -2.55325 D38 -0.36286 0.00010 0.03577 0.00355 0.03971 -0.32315 D39 1.65154 0.00064 0.03626 0.01470 0.05114 1.70268 D40 2.80328 -0.00059 -0.02882 -0.03698 -0.06555 2.73773 D41 0.68438 -0.00041 -0.02785 -0.04727 -0.07508 0.60930 D42 -1.35618 -0.00057 -0.02904 -0.04809 -0.07683 -1.43300 D43 1.25266 -0.00033 -0.00278 0.00300 0.00015 1.25281 D44 -0.88388 0.00120 -0.00455 0.02044 0.01590 -0.86798 D45 -2.94575 -0.00016 -0.00684 0.00539 -0.00140 -2.94715 D46 -1.76404 -0.00034 0.00365 0.01128 0.01486 -1.74918 D47 2.38261 0.00120 0.00187 0.02872 0.03061 2.41322 D48 0.32074 -0.00016 -0.00042 0.01367 0.01331 0.33404 D49 0.07213 0.00180 0.00881 -0.00187 0.00692 0.07904 D50 -3.01999 -0.00177 -0.00331 0.00160 -0.00172 -3.02172 D51 3.08636 0.00209 0.00241 -0.01007 -0.00769 3.07867 D52 -0.00576 -0.00148 -0.00972 -0.00660 -0.01633 -0.02209 D53 3.04301 0.00009 -0.00094 -0.00403 -0.00499 3.03802 D54 -0.10207 -0.00007 -0.00229 -0.00760 -0.00991 -0.11198 D55 0.02691 0.00063 0.00565 0.00463 0.01026 0.03717 D56 -3.11817 0.00048 0.00430 0.00106 0.00534 -3.11283 D57 -3.09761 -0.00194 -0.00418 0.00665 0.00243 -3.09518 D58 -0.00517 0.00153 0.00785 0.00310 0.01095 0.00579 D59 0.00355 -0.00172 -0.00078 0.01914 0.01836 0.02192 D60 3.09600 0.00174 0.01125 0.01560 0.02689 3.12288 D61 3.12503 -0.00010 0.00332 0.00387 0.00720 3.13224 D62 -0.00294 -0.00061 -0.00121 0.00239 0.00121 -0.00173 D63 0.02440 -0.00033 -0.00016 -0.00885 -0.00899 0.01540 D64 -3.10358 -0.00084 -0.00469 -0.01033 -0.01498 -3.11857 D65 1.27574 0.00065 0.00466 -0.00595 -0.00116 1.27458 D66 -3.00808 -0.00025 0.00868 0.01830 0.02681 -2.98127 D67 -0.85322 -0.00017 0.00388 0.00492 0.00883 -0.84439 D68 -2.92168 0.00059 0.00432 -0.01176 -0.00730 -2.92898 D69 -0.92232 -0.00031 0.00834 0.01249 0.02067 -0.90165 D70 1.23255 -0.00023 0.00354 -0.00089 0.00268 1.23523 D71 -0.81213 0.00067 0.00509 -0.00778 -0.00258 -0.81470 D72 1.18724 -0.00023 0.00910 0.01647 0.02539 1.21263 D73 -2.94108 -0.00015 0.00430 0.00309 0.00741 -2.93367 D74 1.93276 -0.00431 -0.03744 0.02404 -0.01321 1.91954 D75 -0.10432 -0.00024 -0.02887 0.03933 0.01023 -0.09408 D76 -2.22621 -0.00130 -0.02691 0.03454 0.00797 -2.21824 D77 -2.20663 -0.00335 -0.03375 -0.00153 -0.03516 -2.24179 D78 2.03948 0.00072 -0.02518 0.01376 -0.01171 2.02777 D79 -0.08242 -0.00034 -0.02322 0.00897 -0.01397 -0.09639 D80 -0.14357 -0.00265 -0.03377 0.01461 -0.01895 -0.16253 D81 -2.18065 0.00142 -0.02520 0.02991 0.00449 -2.17615 D82 1.98064 0.00036 -0.02324 0.02512 0.00224 1.98288 D83 -2.82637 0.00093 0.00820 0.10596 0.11448 -2.71189 D84 -0.71649 -0.00060 0.00836 0.06885 0.07756 -0.63892 D85 1.30952 -0.00051 0.00182 0.10200 0.10412 1.41364 D86 1.39490 0.00025 0.00522 0.08641 0.09170 1.48660 D87 -2.77841 -0.00127 0.00539 0.04930 0.05479 -2.72362 D88 -0.75240 -0.00119 -0.00116 0.08244 0.08134 -0.67106 D89 -0.76854 0.00099 0.01021 0.10277 0.11302 -0.65552 D90 1.34134 -0.00053 0.01038 0.06566 0.07610 1.41744 D91 -2.91583 -0.00045 0.00384 0.09880 0.10266 -2.81317 D92 0.62758 -0.00455 0.00280 -0.15825 -0.15515 0.47243 D93 -1.44232 -0.00507 -0.00209 -0.12422 -0.12577 -1.56809 D94 2.82198 -0.00426 -0.00056 -0.15996 -0.15997 2.66201 D95 2.55786 0.00115 0.01665 -0.09840 -0.08203 2.47583 D96 0.48797 0.00064 0.01176 -0.06437 -0.05265 0.43532 D97 -1.53093 0.00144 0.01328 -0.10011 -0.08684 -1.61777 D98 -1.59014 0.00002 0.01474 -0.10072 -0.08632 -1.67646 D99 2.62315 -0.00050 0.00985 -0.06669 -0.05695 2.56621 D100 0.60426 0.00031 0.01138 -0.10244 -0.09114 0.51312 D101 -3.10425 -0.00094 -0.00871 -0.00626 -0.01496 -3.11921 D102 0.01308 -0.00042 -0.00566 0.00025 -0.00540 0.00768 D103 0.02265 -0.00040 -0.00385 -0.00468 -0.00851 0.01414 D104 3.13998 0.00013 -0.00080 0.00182 0.00105 3.14104 D105 -0.03576 0.00040 0.00172 0.00154 0.00324 -0.03252 D106 3.13092 -0.00015 -0.00146 -0.00530 -0.00672 3.12420 D107 3.10956 0.00056 0.00317 0.00534 0.00847 3.11802 D108 -0.00695 0.00001 -0.00001 -0.00150 -0.00149 -0.00845 Item Value Threshold Converged? Maximum Force 0.008583 0.002500 NO RMS Force 0.001867 0.001667 NO Maximum Displacement 0.577858 0.010000 NO RMS Displacement 0.122644 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.901920 0.000000 3 P 2.904613 5.547440 0.000000 4 O 1.608513 1.651059 3.959277 0.000000 5 O 1.649986 4.009195 1.620096 2.482890 0.000000 6 O 3.899374 1.594432 6.313634 2.459999 4.915484 7 O 1.599441 3.739578 3.124557 2.487776 2.563684 8 O 3.075288 1.610156 5.975493 2.558035 4.590389 9 O 3.947526 6.464846 1.601701 5.006330 2.532402 10 O 3.914310 6.105845 1.604072 4.471981 2.524254 11 O 8.797013 6.889952 10.361945 7.336087 9.312981 12 O 7.787676 5.532139 9.478269 6.190531 8.202224 13 O 6.580051 4.476976 8.774493 5.250858 7.574259 14 O 1.473542 3.269426 3.721083 2.617209 2.605884 15 O 3.765256 1.473822 6.161921 2.628373 4.543587 16 O 3.155922 5.996066 1.487054 4.476297 2.592653 17 O 9.124557 6.535125 11.567083 7.759839 10.214494 18 O 11.526812 9.523044 14.001524 10.568763 12.888206 19 N 8.759748 6.671925 10.965676 7.520928 9.831169 20 N 10.133769 7.840583 12.621413 8.976454 11.390188 21 C 5.260124 2.631448 7.594006 3.743038 6.153712 22 C 7.899972 5.867679 9.929668 6.563879 8.805362 23 C 6.158440 3.898621 8.228685 4.654081 6.944047 24 C 8.497795 6.280389 10.410292 7.016025 9.222370 25 C 7.563798 5.145443 9.560145 6.005610 8.249361 26 C 9.260531 6.892124 11.663833 7.989994 10.408422 27 C 10.612925 8.583831 13.027629 9.583653 11.910427 28 C 9.204624 7.426979 11.321201 8.123807 10.320240 29 C 10.100590 8.329708 12.319562 9.111197 11.322274 30 H 2.155730 4.665980 2.723179 3.344029 2.688732 31 H 3.157355 2.155683 6.017383 2.980005 4.639101 32 H 4.315700 6.520128 2.142929 4.877471 3.173296 33 H 4.211217 6.850717 2.155175 5.468665 3.063225 34 H 8.680083 6.755402 10.143605 7.169317 9.067308 35 H 8.613073 6.246035 10.324806 7.006473 9.015419 36 H 10.615846 8.195858 13.198914 9.453577 11.903457 37 H 5.421842 2.798623 7.587107 3.847945 6.095781 38 H 5.768569 2.977928 8.315199 4.372168 6.836176 39 H 8.026461 6.322553 9.824484 6.768837 8.842332 40 H 5.870919 4.024942 7.628548 4.385360 6.459203 41 H 9.467083 7.115227 11.459619 7.976430 10.234327 42 H 7.914733 5.262526 10.106920 6.368899 8.705295 43 H 8.967397 7.459158 10.876255 7.941127 9.992409 44 H 10.596270 9.045776 12.718347 9.715474 11.822814 6 7 8 9 10 6 O 0.000000 7 O 4.218459 0.000000 8 O 2.504471 3.618850 0.000000 9 O 7.440806 4.541071 6.936763 0.000000 10 O 6.569347 3.944787 6.817443 2.482122 0.000000 11 O 5.372727 8.644833 7.767618 11.595232 9.858345 12 O 4.343827 8.113147 6.717715 10.463471 9.101079 13 O 2.934427 6.401912 4.876882 10.070086 8.763471 14 O 4.601170 2.660187 2.973189 4.340147 5.021863 15 O 2.628309 4.940671 2.634632 6.776734 6.708060 16 O 6.692334 2.761908 6.062304 2.631948 2.634974 17 O 5.302352 9.170883 6.756704 12.736170 11.651654 18 O 8.367872 11.073445 9.055382 15.364349 14.252314 19 N 5.200213 8.416464 6.803245 12.318333 10.932630 20 N 6.612618 9.892617 7.661688 13.913216 12.792423 21 C 1.450827 5.663177 3.562863 8.638972 7.724333 22 C 4.303450 7.621628 6.296068 11.258961 9.768934 23 C 2.396802 6.255633 4.746523 9.404454 8.123960 24 C 4.773131 8.432894 7.006138 11.629640 10.120347 25 C 3.789073 7.758862 6.055254 10.656286 9.354833 26 C 5.567473 9.097126 6.952453 12.932912 11.742428 27 C 7.339602 10.172132 8.251383 14.397807 13.205322 28 C 5.977175 8.633685 7.368522 12.757753 11.296301 29 C 6.980591 9.493658 8.064130 13.760412 12.396059 30 H 5.200239 0.985340 4.482231 4.131543 3.681863 31 H 3.366837 3.941869 0.973975 6.797869 7.028766 32 H 6.815750 3.973515 7.138598 3.216825 0.971682 33 H 7.926873 4.774859 7.126422 0.971691 3.308940 34 H 5.335312 8.671744 7.801874 11.288087 9.582214 35 H 5.144015 9.014473 7.420354 11.245198 9.949827 36 H 7.082173 10.485325 7.978786 14.432003 13.433761 37 H 2.085211 6.064534 4.040809 8.481190 7.651981 38 H 2.089072 6.190209 3.507958 9.330679 8.592730 39 H 4.733234 7.569664 6.763181 11.220613 9.547247 40 H 2.550870 5.877171 5.031366 8.839630 7.353788 41 H 5.658764 9.436840 7.773032 12.657022 11.194068 42 H 4.069538 8.228307 6.056387 11.139397 10.033177 43 H 5.973148 8.263113 7.465298 12.359948 10.755901 44 H 7.720178 9.849385 8.690529 14.203171 12.792298 11 12 13 14 15 11 O 0.000000 12 O 2.608635 0.000000 13 O 3.285537 3.560811 0.000000 14 O 9.827050 8.650457 7.352870 0.000000 15 O 7.385921 5.558024 5.291619 3.836290 0.000000 16 O 10.816948 10.193941 8.980998 3.824352 6.841952 17 O 4.294825 4.409297 3.088666 9.594729 6.865544 18 O 7.496776 8.636240 6.007214 11.879091 10.269950 19 N 3.583147 4.821462 2.327487 9.457489 7.430287 20 N 5.620426 6.441760 4.166505 10.554360 8.437400 21 C 4.541056 3.199002 2.408146 5.870331 3.023485 22 C 2.409991 3.612924 1.423614 8.740728 6.611151 23 C 3.081601 2.415868 1.431147 6.984637 4.458884 24 C 1.427264 2.455591 2.397615 9.361494 6.733469 25 C 2.414291 1.423280 2.342751 8.342833 5.381953 26 C 4.358453 5.069248 2.997429 9.786007 7.449929 27 C 6.305619 7.487789 4.847763 11.060901 9.351091 28 C 4.440535 6.031819 3.232636 9.926613 8.358626 29 C 5.699503 7.224859 4.376685 10.702144 9.256655 30 H 9.496129 9.023443 7.330777 2.998810 5.789585 31 H 8.668698 7.465364 5.802671 2.594709 2.745753 32 H 9.824453 9.324229 8.781817 5.501520 7.280543 33 H 12.315341 11.186893 10.600855 4.321493 7.170689 34 H 0.976235 1.950122 3.716632 9.718293 7.098449 35 H 3.046789 0.970322 4.275111 9.405979 6.105699 36 H 6.307555 6.856620 4.853163 10.927146 8.658160 37 H 4.828049 2.917638 3.344846 6.008104 2.690057 38 H 5.040940 3.784817 2.572298 6.153381 3.248859 39 H 2.328309 4.102685 2.086974 8.994989 7.195032 40 H 2.954171 2.506087 2.084808 6.885955 4.682098 41 H 2.083261 3.037434 3.205326 10.257116 7.465290 42 H 3.319143 2.095215 2.772794 8.523120 5.320619 43 H 4.282565 6.113645 3.345798 9.811576 8.495269 44 H 6.461391 8.148595 5.214450 11.214432 10.063885 16 17 18 19 20 16 O 0.000000 17 O 11.823268 0.000000 18 O 13.792202 4.568807 0.000000 19 N 11.040208 2.307713 4.062532 0.000000 20 N 12.624516 2.283883 2.286811 2.335080 0.000000 21 C 8.080778 4.198663 7.853535 4.537834 5.861015 22 C 10.132925 2.806971 5.517298 1.461085 3.689640 23 C 8.663827 3.652786 7.277660 3.510906 5.263002 24 C 10.814801 2.889903 6.462004 2.577989 4.415667 25 C 10.096213 3.104463 7.266926 3.510447 5.077309 26 C 11.784716 1.223003 3.591966 1.400435 1.379248 27 C 12.883889 3.618644 1.219246 2.846412 1.413926 28 C 11.229851 3.548441 3.575737 1.383492 2.674115 29 C 12.128096 4.070215 2.395204 2.409968 2.385106 30 H 1.958972 10.128627 11.874656 9.298525 10.782165 31 H 6.106943 7.492216 9.750729 7.688921 8.400931 32 H 2.646205 11.761393 14.135250 10.856563 12.774059 33 H 2.695014 13.226343 15.694815 12.823097 14.322704 34 H 10.726324 4.736807 8.311995 4.377187 6.327367 35 H 11.084484 4.487273 8.856449 5.232159 6.619105 36 H 13.232613 2.468484 2.482672 3.239710 1.013188 37 H 8.259976 4.797678 8.766452 5.393883 6.681994 38 H 8.713901 3.637855 7.230953 4.345424 5.251594 39 H 9.970979 3.843614 5.928533 2.057264 4.390707 40 H 8.109895 4.635418 8.044100 4.135708 6.125268 41 H 11.863655 2.524281 6.111580 2.673737 4.043904 42 H 10.639818 2.522624 6.988130 3.652477 4.721316 43 H 10.750275 4.387261 4.503505 2.084464 3.755066 44 H 12.418988 5.150450 2.705727 3.388479 3.375890 21 22 23 24 25 21 C 0.000000 22 C 3.624144 0.000000 23 C 1.511272 2.321510 0.000000 24 C 3.753704 1.548969 2.396668 0.000000 25 C 2.550639 2.424926 1.537539 1.539186 0.000000 26 C 4.696983 2.476605 3.971884 3.082492 3.704467 27 C 6.798008 4.301327 6.123707 5.282817 6.123628 28 C 5.578824 2.451192 4.562949 3.736752 4.777994 29 C 6.603413 3.717196 5.740966 4.914630 5.916690 30 H 6.642346 8.513934 7.204949 9.345919 8.706222 31 H 4.333216 7.221238 5.617063 7.882216 6.858443 32 H 8.000118 9.716152 8.258271 10.151968 9.521343 33 H 9.171355 11.833457 10.007007 12.278649 11.300586 34 H 4.441894 3.128683 3.118518 1.929200 2.302192 35 H 3.886301 4.183531 3.232660 2.831810 1.952514 36 H 6.247293 4.489452 5.817241 5.027182 5.521899 37 H 1.093400 4.393381 2.146034 4.172454 2.736392 38 H 1.094011 3.761411 2.151368 3.993669 2.881512 39 H 4.295903 1.093979 2.906618 2.133190 3.168712 40 H 2.146967 2.767073 1.098411 2.796261 2.163050 41 H 4.521391 2.216334 3.322393 1.093029 2.200534 42 H 2.668418 2.945814 2.177434 2.178359 1.094924 43 H 5.744118 2.566127 4.619192 3.899179 4.990437 44 H 7.479404 4.573308 6.605734 5.821463 6.874101 26 27 28 29 30 26 C 0.000000 27 C 2.518899 0.000000 28 C 2.418862 2.428327 0.000000 29 C 2.847914 1.453758 1.349686 0.000000 30 H 10.017757 10.997622 9.440949 10.274110 0.000000 31 H 7.746057 9.009409 8.265778 8.902646 4.687097 32 H 11.755933 13.092739 11.111435 12.198357 3.618332 33 H 13.403103 14.774636 13.224908 14.167299 4.257452 34 H 5.009024 7.124684 5.335202 6.595682 9.523898 35 H 5.285148 7.752861 6.503847 7.624277 9.932423 36 H 2.026880 2.071822 3.686974 3.304706 11.390169 37 H 5.470985 7.713066 6.518241 7.569777 7.017978 38 H 4.214119 6.261131 5.419408 6.277117 7.174230 39 H 3.341045 4.719734 2.473730 3.822159 8.398866 40 H 4.837796 6.859736 5.014434 6.282752 6.776643 41 H 2.810686 5.004232 3.861578 4.851251 10.361955 42 H 3.421529 5.928905 5.013748 5.985008 9.200613 43 H 3.361445 3.427279 1.083335 2.126743 9.017640 44 H 3.928189 2.187068 2.123429 1.080325 10.564036 31 32 33 34 35 31 H 0.000000 32 H 7.428831 0.000000 33 H 6.883986 3.917888 0.000000 34 H 8.661149 9.618249 12.045099 0.000000 35 H 8.120107 10.208857 11.970026 2.359120 0.000000 36 H 8.640963 13.469128 14.818372 6.934658 6.927401 37 H 4.665358 8.032569 9.060386 4.507091 3.502490 38 H 4.204619 8.878576 9.785684 5.045355 4.301116 39 H 7.721828 9.395040 11.819634 3.164859 4.750038 40 H 5.916543 7.439920 9.504421 2.884688 3.458540 41 H 8.615734 11.239765 13.295770 2.549028 3.078552 42 H 6.781194 10.260097 11.734748 3.238867 2.221157 43 H 8.399740 10.496626 12.851320 5.200297 6.686343 44 H 9.525072 12.522382 14.584592 7.390877 8.587399 36 37 38 39 40 36 H 0.000000 37 H 6.992642 0.000000 38 H 5.510168 1.788951 0.000000 39 H 5.286127 5.052605 4.607186 0.000000 40 H 6.762600 2.550820 3.051460 2.958786 0.000000 41 H 4.541400 4.888675 4.562498 2.858683 3.851198 42 H 4.980176 2.799835 2.601087 3.888726 3.057273 43 H 4.767366 6.679254 5.775333 2.121665 4.835062 44 H 4.218760 8.475784 7.197403 4.481179 7.049902 41 42 43 44 41 H 0.000000 42 H 2.393485 0.000000 43 H 4.227353 5.437039 0.000000 44 H 5.802088 7.011621 2.478838 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.898224 -0.895995 0.367858 2 15 0 1.421237 -0.122495 1.666846 3 15 0 6.213375 0.027111 -1.123695 4 8 0 2.630148 0.074812 0.559778 5 8 0 5.037498 0.230022 -0.027861 6 8 0 0.180377 0.223610 0.727330 7 8 0 3.553438 -1.609099 -1.021680 8 8 0 1.316801 -1.721849 1.820997 9 8 0 7.541393 0.451567 -0.335247 10 8 0 6.012236 1.278438 -2.106939 11 8 0 -3.667268 3.098403 -1.680448 12 8 0 -2.358173 3.739973 0.482799 13 8 0 -2.527255 0.294888 -0.401610 14 8 0 4.276315 -1.710155 1.536411 15 8 0 1.590936 0.665771 2.900537 16 8 0 6.203975 -1.324365 -1.743980 17 8 0 -5.085669 0.379847 1.326729 18 8 0 -7.367979 -3.258303 -0.231769 19 7 0 -4.746652 -0.222047 -0.875163 20 7 0 -6.221564 -1.414682 0.486768 21 6 0 -0.931388 0.985508 1.264349 22 6 0 -3.688712 0.765220 -1.077244 23 6 0 -1.802669 1.418893 0.108066 24 6 0 -3.950926 2.214187 -0.596573 25 6 0 -2.897145 2.422889 0.505735 26 6 0 -5.346400 -0.353670 0.383486 27 6 0 -6.576576 -2.368791 -0.494470 28 6 0 -5.023206 -1.125037 -1.886191 29 6 0 -5.896208 -2.146581 -1.759828 30 1 0 4.371415 -1.951693 -1.451143 31 1 0 1.902733 -2.037243 2.532219 32 1 0 5.831062 0.969166 -3.010096 33 1 0 8.049588 -0.326813 -0.052322 34 1 0 -3.182602 3.845946 -1.281305 35 1 0 -2.935297 4.306289 1.019211 36 1 0 -6.648467 -1.529587 1.398416 37 1 0 -0.546772 1.863441 1.790494 38 1 0 -1.502881 0.360617 1.957002 39 1 0 -3.524054 0.823925 -2.157165 40 1 0 -1.178481 1.859896 -0.680864 41 1 0 -4.970000 2.363182 -0.230511 42 1 0 -3.313287 2.167855 1.485858 43 1 0 -4.486673 -0.950167 -2.810943 44 1 0 -6.096126 -2.821204 -2.579597 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2568494 0.0476206 0.0458382 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3603.6501555835 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.16128953 A.U. after 13 cycles Convg = 0.5211D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006801275 RMS 0.001357881 Step number 19 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.23D+00 RLast= 6.04D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00119 0.00248 0.00416 0.00623 0.00709 Eigenvalues --- 0.01398 0.02017 0.02121 0.02455 0.02507 Eigenvalues --- 0.02597 0.02643 0.02669 0.02785 0.02801 Eigenvalues --- 0.02839 0.03200 0.03434 0.03879 0.04188 Eigenvalues --- 0.04743 0.04845 0.05200 0.05295 0.05350 Eigenvalues --- 0.05382 0.05435 0.05471 0.05487 0.05513 Eigenvalues --- 0.05565 0.05769 0.05871 0.05941 0.06246 Eigenvalues --- 0.06550 0.06908 0.07972 0.08737 0.10209 Eigenvalues --- 0.11556 0.13444 0.13566 0.13820 0.14283 Eigenvalues --- 0.14610 0.14745 0.14863 0.15369 0.15406 Eigenvalues --- 0.15870 0.15954 0.15996 0.16000 0.16005 Eigenvalues --- 0.16016 0.16056 0.16319 0.16442 0.16785 Eigenvalues --- 0.17017 0.17834 0.18461 0.19826 0.20220 Eigenvalues --- 0.21375 0.21641 0.21695 0.21741 0.21945 Eigenvalues --- 0.22198 0.22404 0.22956 0.23360 0.23512 Eigenvalues --- 0.24560 0.24726 0.25013 0.25187 0.25538 Eigenvalues --- 0.27314 0.28010 0.28584 0.31590 0.33654 Eigenvalues --- 0.33854 0.33888 0.34299 0.34333 0.34887 Eigenvalues --- 0.36404 0.37860 0.38898 0.41137 0.43048 Eigenvalues --- 0.43370 0.48121 0.48496 0.49575 0.50428 Eigenvalues --- 0.51276 0.51407 0.51600 0.54625 0.56449 Eigenvalues --- 0.60278 0.61040 0.62239 0.64813 0.76940 Eigenvalues --- 0.77116 0.77175 0.79376 0.91765 0.92157 Eigenvalues --- 0.93467 0.94345 0.94954 0.95587 0.96930 Eigenvalues --- 0.97673 0.98728 0.99867 1.00028 1.00114 Eigenvalues --- 1.028481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.368 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.81887 0.47539 -1.00867 0.71441 Cosine: 0.735 > 0.710 Length: 1.025 GDIIS step was calculated using 4 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.10165339 RMS(Int)= 0.00157879 Iteration 2 RMS(Cart)= 0.00455333 RMS(Int)= 0.00009160 Iteration 3 RMS(Cart)= 0.00000532 RMS(Int)= 0.00009155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009155 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03965 -0.00095 0.00042 -0.00497 -0.00455 3.03510 R2 3.11802 -0.00159 -0.00402 0.00074 -0.00328 3.11474 R3 3.02250 -0.00374 0.00070 -0.00905 -0.00835 3.01416 R4 2.78459 0.00009 -0.00067 0.00103 0.00035 2.78494 R5 3.12005 0.00022 -0.00261 0.00066 -0.00195 3.11810 R6 3.01304 -0.00251 -0.00081 -0.00576 -0.00657 3.00647 R7 3.04275 -0.00230 0.00049 -0.00748 -0.00699 3.03576 R8 2.78512 -0.00084 -0.00041 -0.00048 -0.00089 2.78423 R9 3.06154 -0.00163 0.00084 -0.00734 -0.00650 3.05504 R10 3.02678 -0.00327 -0.00005 -0.00806 -0.00810 3.01867 R11 3.03126 -0.00328 -0.00137 -0.00609 -0.00747 3.02379 R12 2.81013 0.00015 -0.00160 0.00283 0.00122 2.81135 R13 2.74167 -0.00049 -0.00012 -0.00347 -0.00359 2.73807 R14 1.86202 0.00052 -0.00190 0.00195 0.00005 1.86207 R15 1.84055 0.00070 -0.00000 -0.00032 -0.00033 1.84022 R16 1.83623 0.00053 0.00020 -0.00098 -0.00078 1.83545 R17 1.83621 0.00025 0.00004 -0.00129 -0.00126 1.83496 R18 2.69714 -0.00571 -0.00212 -0.00896 -0.01107 2.68607 R19 1.84482 -0.00009 -0.00184 0.00340 0.00155 1.84637 R20 2.68961 0.00286 -0.00148 0.00650 0.00502 2.69463 R21 1.83364 0.00021 -0.00063 0.00017 -0.00046 1.83318 R22 2.69024 -0.00089 -0.00068 0.00471 0.00395 2.69419 R23 2.70448 -0.00198 0.00080 -0.00455 -0.00382 2.70066 R24 2.31114 -0.00079 -0.00030 0.00029 -0.00001 2.31113 R25 2.30404 -0.00066 -0.00013 0.00007 -0.00006 2.30398 R26 2.76105 -0.00111 0.00188 -0.00112 0.00076 2.76181 R27 2.64644 0.00024 0.00062 0.00015 0.00077 2.64720 R28 2.61442 0.00003 0.00032 -0.00073 -0.00041 2.61401 R29 2.60640 0.00033 0.00033 -0.00029 0.00004 2.60644 R30 2.67193 0.00013 -0.00012 -0.00182 -0.00193 2.67000 R31 1.91465 0.00084 0.00035 0.00022 0.00057 1.91522 R32 2.85589 -0.00070 -0.00049 -0.00173 -0.00222 2.85367 R33 2.06623 0.00013 0.00046 -0.00053 -0.00007 2.06616 R34 2.06738 0.00016 0.00009 0.00090 0.00099 2.06837 R35 2.92713 -0.00123 0.00270 0.00167 0.00436 2.93149 R36 2.06732 0.00084 0.00035 0.00004 0.00039 2.06771 R37 2.90553 -0.00042 -0.00008 -0.00521 -0.00519 2.90033 R38 2.07570 0.00064 0.00003 0.00257 0.00260 2.07829 R39 2.90864 0.00680 -0.00017 0.02152 0.02140 2.93004 R40 2.06553 0.00095 0.00035 -0.00017 0.00018 2.06570 R41 2.06911 -0.00096 -0.00102 -0.00455 -0.00556 2.06354 R42 2.74720 0.00112 0.00046 -0.00052 -0.00007 2.74713 R43 2.55054 -0.00032 -0.00014 -0.00018 -0.00032 2.55021 R44 2.04721 0.00070 0.00041 0.00001 0.00041 2.04762 R45 2.04152 0.00088 0.00044 0.00040 0.00084 2.04236 A1 1.73257 -0.00035 0.00428 -0.00867 -0.00437 1.72820 A2 1.77501 0.00167 0.00229 0.00593 0.00823 1.78324 A3 2.02765 -0.00000 0.00182 -0.00172 0.00010 2.02776 A4 1.81806 -0.00047 -0.00480 0.00553 0.00076 1.81882 A5 1.97152 0.00105 -0.00064 0.00608 0.00547 1.97700 A6 2.09200 -0.00170 -0.00225 -0.00705 -0.00929 2.08271 A7 1.72014 -0.00008 0.00263 -0.00851 -0.00587 1.71427 A8 1.80327 0.00047 0.00348 0.00114 0.00461 1.80788 A9 1.99660 -0.00051 -0.00417 0.00320 -0.00098 1.99561 A10 1.79420 -0.00082 -0.00270 0.00080 -0.00188 1.79232 A11 2.05641 0.00045 0.00192 -0.00083 0.00107 2.05748 A12 2.04720 0.00040 -0.00042 0.00265 0.00222 2.04942 A13 1.80867 0.00047 -0.00239 0.00699 0.00460 1.81327 A14 1.79866 0.00044 -0.00213 0.00312 0.00097 1.79963 A15 1.97293 -0.00123 -0.00247 -0.00450 -0.00697 1.96596 A16 1.77111 -0.00039 0.00227 -0.00141 0.00088 1.77199 A17 2.03915 0.00104 0.00216 0.00077 0.00297 2.04211 A18 2.04036 -0.00025 0.00198 -0.00340 -0.00141 2.03895 A19 2.19582 -0.00087 0.00808 -0.01820 -0.01012 2.18569 A20 2.18695 -0.00361 -0.00505 -0.01672 -0.02177 2.16518 A21 2.08547 -0.00077 -0.00179 -0.00184 -0.00363 2.08184 A22 1.93341 -0.00218 0.00327 -0.01511 -0.01184 1.92157 A23 1.93108 0.00016 0.00362 0.00084 0.00446 1.93554 A24 1.94409 -0.00049 0.00018 -0.00088 -0.00070 1.94339 A25 1.92285 0.00103 0.00256 0.00532 0.00788 1.93073 A26 1.83648 -0.00016 0.00801 -0.02074 -0.01273 1.82375 A27 1.88173 0.00172 0.00092 0.00456 0.00548 1.88722 A28 1.89928 0.00184 0.00293 0.01476 0.01710 1.91638 A29 2.09198 -0.00518 -0.00011 -0.01036 -0.01048 2.08149 A30 2.07681 0.00391 0.00003 0.00892 0.00893 2.08574 A31 2.10580 0.00126 -0.00023 0.00161 0.00136 2.10716 A32 2.24778 -0.00006 0.00052 -0.00151 -0.00100 2.24678 A33 2.00642 0.00011 -0.00008 0.00171 0.00162 2.00803 A34 2.02875 -0.00005 -0.00040 -0.00022 -0.00063 2.02812 A35 1.88513 0.00080 0.00272 0.00140 0.00412 1.88925 A36 1.90733 0.00010 -0.00012 0.00312 0.00299 1.91032 A37 1.91208 -0.00025 -0.00144 0.00009 -0.00136 1.91072 A38 1.91847 -0.00028 -0.00122 -0.00025 -0.00147 1.91700 A39 1.92522 -0.00068 -0.00085 -0.00553 -0.00638 1.91884 A40 1.91529 0.00032 0.00092 0.00124 0.00216 1.91745 A41 1.87744 0.00214 0.00499 0.00913 0.01417 1.89161 A42 1.87537 0.00012 -0.00026 -0.00008 -0.00061 1.87476 A43 1.94274 -0.00080 -0.00361 -0.00697 -0.01045 1.93229 A44 2.05623 -0.00349 0.00087 -0.01139 -0.01030 2.04593 A45 1.85644 0.00070 -0.00273 -0.00048 -0.00330 1.85314 A46 1.85627 0.00127 0.00029 0.00915 0.00945 1.86572 A47 1.91680 -0.00049 -0.00039 0.00430 0.00403 1.92083 A48 1.81786 0.00032 -0.00022 0.00737 0.00697 1.82483 A49 1.92543 0.00065 0.00185 0.00150 0.00338 1.92881 A50 1.98205 -0.00039 -0.00197 -0.00206 -0.00392 1.97813 A51 1.91458 0.00009 0.00080 -0.00818 -0.00745 1.90713 A52 1.90510 -0.00015 -0.00006 -0.00203 -0.00215 1.90294 A53 1.88622 -0.00315 0.00052 0.01092 0.01158 1.89780 A54 1.90053 0.00392 -0.00235 0.01244 0.01001 1.91054 A55 1.93390 0.00015 0.00403 -0.00989 -0.00639 1.92751 A56 1.80614 -0.00084 -0.00239 -0.00219 -0.00462 1.80152 A57 1.97063 0.00006 0.00109 -0.01868 -0.01764 1.95299 A58 1.96057 -0.00016 -0.00095 0.00912 0.00816 1.96874 A59 1.90767 -0.00043 0.00768 -0.02117 -0.01344 1.89423 A60 1.95325 0.00275 0.00370 0.00989 0.01368 1.96693 A61 1.95400 -0.00152 0.00051 -0.00458 -0.00446 1.94954 A62 1.78603 -0.00133 -0.00239 0.00615 0.00383 1.78986 A63 1.92833 0.00093 -0.00295 0.00113 -0.00161 1.92672 A64 1.92761 -0.00033 -0.00689 0.00903 0.00224 1.92984 A65 2.14778 -0.00059 0.00022 0.00075 0.00090 2.14868 A66 2.13993 0.00136 -0.00069 0.00105 0.00029 2.14022 A67 1.99472 -0.00067 -0.00059 0.00007 -0.00058 1.99414 A68 2.10105 0.00004 0.00030 0.00003 0.00033 2.10138 A69 2.21784 -0.00016 -0.00007 -0.00111 -0.00117 2.21667 A70 1.96426 0.00013 -0.00026 0.00114 0.00087 1.96513 A71 2.15902 -0.00083 0.00029 -0.00271 -0.00242 2.15660 A72 2.00363 -0.00036 -0.00117 -0.00313 -0.00430 1.99934 A73 2.12050 0.00119 0.00089 0.00583 0.00672 2.12722 A74 2.09427 0.00017 -0.00012 0.00126 0.00113 2.09540 A75 2.06965 -0.00033 -0.00040 -0.00146 -0.00186 2.06779 A76 2.11916 0.00016 0.00053 0.00029 0.00082 2.11998 D1 -2.52653 0.00030 -0.07514 0.12792 0.05277 -2.47376 D2 1.89471 0.00050 -0.07181 0.12304 0.05124 1.94595 D3 -0.40814 0.00134 -0.07208 0.12862 0.05653 -0.35161 D4 -2.47978 0.00007 0.08502 -0.13600 -0.05097 -2.53075 D5 -0.65307 0.00162 0.08766 -0.13106 -0.04342 -0.69650 D6 1.64477 -0.00021 0.08050 -0.13151 -0.05100 1.59377 D7 2.74466 -0.00023 0.01913 -0.04101 -0.02189 2.72277 D8 0.95007 -0.00024 0.01513 -0.03507 -0.01996 0.93011 D9 -1.27534 0.00003 0.02199 -0.04318 -0.02117 -1.29651 D10 -2.39236 -0.00032 0.08456 -0.14513 -0.06054 -2.45289 D11 -0.55247 -0.00110 0.08330 -0.14648 -0.06320 -0.61566 D12 1.69327 -0.00055 0.08266 -0.14007 -0.05743 1.63584 D13 -2.46896 -0.00027 -0.06134 0.09450 0.03317 -2.43579 D14 1.96681 -0.00056 -0.06512 0.09550 0.03038 1.99719 D15 -0.31375 -0.00072 -0.06358 0.09182 0.02822 -0.28553 D16 1.57807 -0.00154 -0.02153 0.00634 -0.01517 1.56290 D17 -2.92214 -0.00173 -0.01850 -0.00217 -0.02068 -2.94282 D18 -0.63602 -0.00154 -0.01858 -0.00061 -0.01922 -0.65523 D19 -2.25144 0.00068 -0.08351 0.14008 0.05658 -2.19486 D20 2.19129 0.00081 -0.08460 0.13846 0.05390 2.24519 D21 -0.02726 0.00156 -0.08399 0.14325 0.05921 0.03195 D22 1.79031 -0.00120 -0.02620 0.02329 -0.00293 1.78738 D23 -2.63160 -0.00072 -0.02850 0.02816 -0.00030 -2.63189 D24 -0.39185 -0.00067 -0.02253 0.02311 0.00055 -0.39130 D25 -2.09204 0.00064 -0.05268 0.08963 0.03697 -2.05507 D26 2.32203 0.00013 -0.05020 0.08173 0.03152 2.35356 D27 0.08306 -0.00075 -0.05622 0.08411 0.02788 0.11094 D28 2.93130 0.00004 0.00934 -0.01956 -0.01021 2.92109 D29 0.84463 -0.00015 0.00926 -0.02186 -0.01260 0.83203 D30 -1.25433 -0.00045 0.00911 -0.02536 -0.01626 -1.27058 D31 -2.40204 0.00044 -0.18557 0.27657 0.09128 -2.31077 D32 -0.45125 -0.00020 -0.18852 0.28554 0.09675 -0.35449 D33 1.71352 0.00241 -0.18930 0.29900 0.10970 1.82322 D34 -2.79909 0.00097 0.07779 -0.09152 -0.01402 -2.81311 D35 1.51831 0.00133 0.07370 -0.09205 -0.01818 1.50012 D36 -0.65667 0.00083 0.07969 -0.10809 -0.02828 -0.68495 D37 -2.55325 0.00381 0.01954 0.04221 0.06189 -2.49135 D38 -0.32315 0.00097 0.02378 0.03402 0.05795 -0.26520 D39 1.70268 0.00213 0.02202 0.04120 0.06330 1.76598 D40 2.73773 -0.00045 -0.01296 -0.03411 -0.04712 2.69061 D41 0.60930 0.00008 -0.01035 -0.03820 -0.04869 0.56061 D42 -1.43300 -0.00023 -0.01103 -0.04054 -0.05161 -1.48461 D43 1.25281 -0.00053 -0.00253 -0.01123 -0.01393 1.23888 D44 -0.86798 -0.00001 -0.00689 -0.01062 -0.01739 -0.88537 D45 -2.94715 0.00001 -0.00574 -0.01492 -0.02062 -2.96778 D46 -1.74918 -0.00053 0.00041 -0.01272 -0.01248 -1.76166 D47 2.41322 -0.00001 -0.00395 -0.01212 -0.01594 2.39728 D48 0.33404 0.00001 -0.00281 -0.01641 -0.01917 0.31487 D49 0.07904 0.00140 0.00598 0.02383 0.02980 0.10885 D50 -3.02172 -0.00146 -0.00223 -0.02685 -0.02909 -3.05081 D51 3.07867 0.00161 0.00303 0.02592 0.02893 3.10761 D52 -0.02209 -0.00125 -0.00518 -0.02477 -0.02996 -0.05204 D53 3.03802 0.00000 -0.00003 0.00876 0.00873 3.04674 D54 -0.11198 -0.00002 -0.00034 0.00856 0.00822 -0.10376 D55 0.03717 0.00053 0.00295 0.00823 0.01116 0.04833 D56 -3.11283 0.00051 0.00263 0.00803 0.01065 -3.10218 D57 -3.09518 -0.00157 -0.00366 -0.02336 -0.02704 -3.12222 D58 0.00579 0.00123 0.00450 0.02707 0.03155 0.03734 D59 0.02192 -0.00157 -0.00348 -0.02448 -0.02797 -0.00605 D60 3.12288 0.00122 0.00467 0.02595 0.03062 -3.12968 D61 3.13224 -0.00024 0.00163 -0.00313 -0.00150 3.13073 D62 -0.00173 -0.00040 -0.00113 -0.01050 -0.01163 -0.01337 D63 0.01540 -0.00024 0.00143 -0.00202 -0.00059 0.01481 D64 -3.11857 -0.00040 -0.00132 -0.00940 -0.01072 -3.12929 D65 1.27458 -0.00000 0.00454 -0.03230 -0.02770 1.24688 D66 -2.98127 -0.00017 0.00283 -0.02149 -0.01872 -2.99999 D67 -0.84439 -0.00056 0.00199 -0.03167 -0.02967 -0.87406 D68 -2.92898 0.00043 0.00531 -0.02784 -0.02247 -2.95145 D69 -0.90165 0.00027 0.00360 -0.01703 -0.01348 -0.91513 D70 1.23523 -0.00013 0.00276 -0.02720 -0.02443 1.21080 D71 -0.81470 0.00021 0.00515 -0.03003 -0.02483 -0.83953 D72 1.21263 0.00005 0.00344 -0.01922 -0.01585 1.19678 D73 -2.93367 -0.00035 0.00260 -0.02940 -0.02680 -2.96047 D74 1.91954 0.00161 -0.03043 0.00367 -0.02676 1.89278 D75 -0.09408 -0.00111 -0.02704 -0.01396 -0.04082 -0.13490 D76 -2.21824 -0.00041 -0.02500 -0.01348 -0.03835 -2.25659 D77 -2.24179 0.00213 -0.02339 0.00781 -0.01565 -2.25744 D78 2.02777 -0.00059 -0.02000 -0.00982 -0.02970 1.99807 D79 -0.09639 0.00011 -0.01796 -0.00933 -0.02723 -0.12362 D80 -0.16253 0.00182 -0.02623 0.00704 -0.01921 -0.18174 D81 -2.17615 -0.00090 -0.02284 -0.01060 -0.03326 -2.20941 D82 1.98288 -0.00020 -0.02080 -0.01011 -0.03079 1.95208 D83 -2.71189 -0.00191 -0.01365 0.02494 0.01140 -2.70049 D84 -0.63892 0.00037 -0.00713 0.03015 0.02309 -0.61583 D85 1.41364 -0.00033 -0.01735 0.04438 0.02702 1.44066 D86 1.48660 -0.00131 -0.01201 0.01608 0.00412 1.49072 D87 -2.72362 0.00096 -0.00549 0.02128 0.01582 -2.70780 D88 -0.67106 0.00027 -0.01571 0.03551 0.01975 -0.65131 D89 -0.65552 -0.00105 -0.01164 0.02960 0.01797 -0.63755 D90 1.41744 0.00122 -0.00512 0.03480 0.02967 1.44711 D91 -2.81317 0.00053 -0.01535 0.04903 0.03360 -2.77958 D92 0.47243 0.00274 0.03094 -0.04259 -0.01164 0.46079 D93 -1.56809 0.00275 0.02139 -0.02578 -0.00428 -1.57237 D94 2.66201 0.00254 0.02866 -0.03437 -0.00547 2.65654 D95 2.47583 0.00040 0.02956 -0.02598 0.00355 2.47938 D96 0.43532 0.00041 0.02001 -0.00917 0.01092 0.44623 D97 -1.61777 0.00020 0.02728 -0.01776 0.00972 -1.60805 D98 -1.67646 -0.00015 0.02889 -0.04502 -0.01632 -1.69278 D99 2.56621 -0.00013 0.01934 -0.02821 -0.00895 2.55726 D100 0.51312 -0.00034 0.02661 -0.03680 -0.01015 0.50298 D101 -3.11921 -0.00062 -0.00466 -0.01688 -0.02154 -3.14075 D102 0.00768 -0.00026 -0.00377 -0.00942 -0.01320 -0.00551 D103 0.01414 -0.00045 -0.00170 -0.00890 -0.01059 0.00355 D104 3.14104 -0.00009 -0.00082 -0.00144 -0.00225 3.13879 D105 -0.03252 0.00041 0.00079 0.00989 0.01069 -0.02183 D106 3.12420 0.00004 -0.00013 0.00223 0.00211 3.12631 D107 3.11802 0.00043 0.00114 0.01015 0.01129 3.12931 D108 -0.00845 0.00007 0.00022 0.00249 0.00272 -0.00573 Item Value Threshold Converged? Maximum Force 0.006801 0.002500 NO RMS Force 0.001358 0.001667 YES Maximum Displacement 0.428003 0.010000 NO RMS Displacement 0.101520 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.891320 0.000000 3 P 2.883519 5.524686 0.000000 4 O 1.606107 1.650027 3.957383 0.000000 5 O 1.648247 3.980406 1.616655 2.475124 0.000000 6 O 3.905501 1.590957 6.329661 2.450392 4.900783 7 O 1.595024 3.763563 3.111471 2.490784 2.559609 8 O 3.088663 1.606457 5.969833 2.558991 4.591740 9 O 3.910153 6.407866 1.597414 4.991847 2.530893 10 O 3.921278 6.139538 1.600121 4.514569 2.519438 11 O 8.838082 6.914162 10.448655 7.351656 9.327789 12 O 7.746737 5.512412 9.438555 6.147207 8.112980 13 O 6.591971 4.466502 8.811280 5.224642 7.556940 14 O 1.473729 3.242118 3.680185 2.615373 2.609243 15 O 3.726744 1.473351 6.089990 2.626270 4.475358 16 O 3.112684 5.955973 1.487700 4.446848 2.584287 17 O 9.057307 6.427812 11.514926 7.657963 10.105308 18 O 11.593092 9.480969 14.135008 10.565924 12.938455 19 N 8.793676 6.643099 11.054603 7.506008 9.846303 20 N 10.133820 7.763109 12.666159 8.924198 11.363812 21 C 5.248259 2.624005 7.579086 3.719498 6.104274 22 C 7.938107 5.866100 10.015040 6.562219 8.822085 23 C 6.158275 3.893034 8.244047 4.631331 6.908730 24 C 8.515739 6.281589 10.459557 7.007370 9.207695 25 C 7.550980 5.133937 9.557347 5.977827 8.194930 26 C 9.227163 6.799470 11.669191 7.912981 10.346845 27 C 10.666461 8.538722 13.147190 9.572967 11.948352 28 C 9.297850 7.432106 11.493560 8.155500 10.407075 29 C 10.196194 8.320545 12.499876 9.137917 11.412977 30 H 2.143636 4.680080 2.681409 3.337500 2.666285 31 H 3.143768 2.155234 5.971984 2.976401 4.620368 32 H 4.311556 6.548494 2.144236 4.902492 3.157236 33 H 4.155379 6.764321 2.150516 5.431795 3.059913 34 H 8.624583 6.707959 10.120701 7.099551 8.980110 35 H 8.570659 6.232039 10.271811 6.966107 8.917589 36 H 10.595455 8.102327 13.210521 9.384407 11.849340 37 H 5.382267 2.788554 7.529921 3.813456 6.009669 38 H 5.772579 2.976899 8.308435 4.361247 6.800629 39 H 8.104579 6.351918 9.971471 6.803825 8.911640 40 H 5.869740 4.020520 7.651253 4.360770 6.423682 41 H 9.479178 7.109960 11.501104 7.963342 10.212531 42 H 7.885291 5.235469 10.075654 6.327555 8.629335 43 H 9.099824 7.498360 11.103115 8.008741 10.127245 44 H 10.729806 9.058366 12.954651 9.771628 11.960573 6 7 8 9 10 6 O 0.000000 7 O 4.280337 0.000000 8 O 2.496991 3.656018 0.000000 9 O 7.422373 4.512030 6.894241 0.000000 10 O 6.647754 3.962066 6.858639 2.476639 0.000000 11 O 5.401733 8.761801 7.789567 11.652132 10.016666 12 O 4.335867 8.144159 6.706541 10.384372 9.127160 13 O 2.922533 6.491479 4.878662 10.068914 8.861365 14 O 4.588939 2.649313 2.974946 4.269032 5.006090 15 O 2.625742 4.936877 2.632800 6.661077 6.695503 16 O 6.698149 2.716707 6.036756 2.631181 2.630967 17 O 5.211109 9.210899 6.677495 12.618869 11.670819 18 O 8.342027 11.265452 9.030174 15.430223 14.457932 19 N 5.180170 8.551688 6.779753 12.358068 11.095605 20 N 6.553623 10.010999 7.602244 13.890845 12.911578 21 C 1.448927 5.718051 3.567605 8.581473 7.772258 22 C 4.306912 7.746635 6.296394 11.304703 9.925355 23 C 2.397897 6.329627 4.750322 9.381602 8.204095 24 C 4.780766 8.533403 7.012188 11.638979 10.239945 25 C 3.785908 7.824077 6.053400 10.610200 9.419697 26 C 5.490528 9.173440 6.874888 12.877104 11.823498 27 C 7.309821 10.346603 8.218680 14.454176 13.398828 28 C 5.989670 8.832645 7.372726 12.883766 11.543115 29 C 6.981280 9.704377 8.057661 13.888063 12.650852 30 H 5.258473 0.985365 4.523979 4.077344 3.654983 31 H 3.363110 3.934817 0.973800 6.715188 7.029694 32 H 6.893971 3.981240 7.175094 3.224249 0.971017 33 H 7.881924 4.727073 7.052870 0.971276 3.302869 34 H 5.291091 8.683093 7.753286 11.239974 9.630110 35 H 5.141715 9.045134 7.417912 11.147772 9.959771 36 H 7.011251 10.586668 7.910765 14.369065 13.518638 37 H 2.085676 6.086799 4.042730 8.380623 7.657121 38 H 2.086845 6.263487 3.526392 9.273913 8.646337 39 H 4.766246 7.729429 6.782772 11.336360 9.768580 40 H 2.559582 5.949127 5.036283 8.830506 7.440687 41 H 5.660397 9.534479 7.772309 12.654247 11.308109 42 H 4.052368 8.280647 6.044895 11.056159 10.069622 43 H 6.015538 8.495484 7.496645 12.548856 11.057111 44 H 7.740215 10.099307 8.702015 14.390315 13.102729 11 12 13 14 15 11 O 0.000000 12 O 2.644966 0.000000 13 O 3.278494 3.554253 0.000000 14 O 9.849545 8.594685 7.352596 0.000000 15 O 7.406251 5.534120 5.279136 3.776429 0.000000 16 O 10.912926 10.164813 9.026357 3.763417 6.757942 17 O 4.270899 4.342053 3.088095 9.500752 6.728836 18 O 7.485532 8.601776 6.040108 11.907401 10.182838 19 N 3.589164 4.820528 2.341512 9.462489 7.382376 20 N 5.608554 6.397952 4.185806 10.519090 8.322354 21 C 4.558902 3.184201 2.408934 5.842858 3.011154 22 C 2.417309 3.629593 1.425705 8.756682 6.600775 23 C 3.099281 2.404165 1.429128 6.969567 4.448379 24 C 1.421404 2.478617 2.400631 9.360092 6.727745 25 C 2.427625 1.425935 2.345300 8.312594 5.363795 26 C 4.353638 5.030202 2.997418 9.720856 7.330104 27 C 6.300073 7.460480 4.874801 11.077323 9.267404 28 C 4.454745 6.046601 3.258513 9.987027 8.340925 29 C 5.707911 7.224930 4.404414 10.761439 9.216423 30 H 9.620555 9.043402 7.432916 2.985754 5.765564 31 H 8.695398 7.460679 5.810207 2.568766 2.753300 32 H 9.997863 9.362231 8.891607 5.480221 7.266212 33 H 12.353482 11.087894 10.579338 4.223803 7.023140 34 H 0.977056 1.962041 3.649465 9.650056 7.058837 35 H 3.064844 0.970077 4.278492 9.349133 6.086563 36 H 6.287198 6.796139 4.875024 10.870856 8.520287 37 H 4.852920 2.902692 3.345782 5.954858 2.677165 38 H 5.038310 3.762371 2.578652 6.140541 3.236884 39 H 2.354924 4.147582 2.081663 9.048834 7.218881 40 H 2.993450 2.481198 2.086492 6.871770 4.669746 41 H 2.073751 3.072591 3.212210 10.247591 7.452537 42 H 3.326150 2.092175 2.786885 8.474253 5.282613 43 H 4.302655 6.147008 3.368169 9.911882 8.515888 44 H 6.476450 8.159958 5.246244 11.310210 10.044343 16 17 18 19 20 16 O 0.000000 17 O 11.798162 0.000000 18 O 13.967094 4.568583 0.000000 19 N 11.149228 2.308635 4.060661 0.000000 20 N 12.702038 2.284081 2.286090 2.335000 0.000000 21 C 8.067338 4.101513 7.810909 4.511973 5.793092 22 C 10.230188 2.797287 5.517748 1.461488 3.686810 23 C 8.685163 3.591731 7.271020 3.510041 5.235008 24 C 10.876443 2.867199 6.437118 2.572291 4.393604 25 C 10.103978 3.034343 7.225852 3.495815 5.027588 26 C 11.815617 1.223000 3.590932 1.400840 1.379271 27 C 13.039046 3.617709 1.219215 2.844488 1.412903 28 C 11.425508 3.550050 3.575800 1.383277 2.675964 29 C 12.339486 4.069779 2.394452 2.408064 2.384919 30 H 1.893326 10.183759 12.117610 9.462000 10.934314 31 H 6.034276 7.417453 9.719376 7.666444 8.339293 32 H 2.649580 11.809783 14.383611 11.046607 12.929695 33 H 2.693858 13.083708 15.737531 12.839502 14.274640 34 H 10.708770 4.694103 8.287948 4.360109 6.299989 35 H 11.045558 4.428041 8.809714 5.228496 6.571096 36 H 13.280690 2.470338 2.481493 3.240718 1.013490 37 H 8.205370 4.692776 8.711831 5.369556 6.605073 38 H 8.711707 3.519302 7.155148 4.292425 5.152288 39 H 10.125397 3.835910 5.928619 2.055295 4.388698 40 H 8.139062 4.592015 8.079496 4.171254 6.130715 41 H 11.919339 2.514536 6.050950 2.646787 4.001031 42 H 10.621770 2.436128 6.920158 3.623997 4.648450 43 H 10.996977 4.385970 4.506688 2.081639 3.756841 44 H 12.689173 5.150491 2.702967 3.387809 3.375211 21 22 23 24 25 21 C 0.000000 22 C 3.625101 0.000000 23 C 1.510096 2.335687 0.000000 24 C 3.757938 1.551278 2.407067 0.000000 25 C 2.544081 2.431177 1.534791 1.550508 0.000000 26 C 4.616161 2.469756 3.929886 3.068870 3.655319 27 C 6.754397 4.301386 6.115824 5.262131 6.086705 28 C 5.578079 2.457774 4.585573 3.732471 4.775633 29 C 6.588035 3.721265 5.754316 4.903141 5.900812 30 H 6.691265 8.657330 7.279279 9.454292 8.769303 31 H 4.345183 7.224950 5.625963 7.894134 6.863852 32 H 8.054456 9.891429 8.348262 10.288568 9.599949 33 H 9.089063 11.857484 9.962708 12.266942 11.232423 34 H 4.397906 3.100144 3.065438 1.915769 2.280798 35 H 3.880193 4.197831 3.227400 2.849630 1.958366 36 H 6.167567 4.486504 5.780682 5.000994 5.461924 37 H 1.093364 4.398847 2.143913 4.181876 2.733532 38 H 1.094536 3.742754 2.146121 3.980071 2.862213 39 H 4.321953 1.094183 2.943573 2.142533 3.194387 40 H 2.141525 2.810844 1.099786 2.820943 2.160069 41 H 4.522853 2.205960 3.332180 1.093123 2.216439 42 H 2.651555 2.946207 2.171637 2.187774 1.091979 43 H 5.768755 2.571933 4.659425 3.897885 5.002938 44 H 7.478958 4.580857 6.631536 5.813544 6.866832 26 27 28 29 30 26 C 0.000000 27 C 2.517389 0.000000 28 C 2.419967 2.428935 0.000000 29 C 2.846893 1.453721 1.349514 0.000000 30 H 10.119113 11.217633 9.680985 10.534437 0.000000 31 H 7.669717 8.971916 8.267452 8.891330 4.681157 32 H 11.868188 13.325506 11.389406 12.490222 3.588039 33 H 13.321306 14.807247 13.329084 14.273104 4.193608 34 H 4.984484 7.104063 5.327850 6.586386 9.534471 35 H 5.249671 7.716025 6.508908 7.613018 9.949473 36 H 2.028148 2.070751 3.689343 3.304571 11.522669 37 H 5.387986 7.661257 6.518091 7.551456 7.025127 38 H 4.103644 6.183748 5.386352 6.226624 7.245618 39 H 3.336953 4.719961 2.477586 3.825838 8.581945 40 H 4.826380 6.893944 5.084374 6.345182 6.847238 41 H 2.792821 4.950595 3.822083 4.801759 10.468533 42 H 3.354390 5.866578 4.991324 5.944602 9.249950 43 H 3.360402 3.430308 1.083553 2.130699 9.294102 44 H 3.927609 2.186219 2.124127 1.080770 10.873042 31 32 33 34 35 31 H 0.000000 32 H 7.422971 0.000000 33 H 6.765641 3.927030 0.000000 34 H 8.619671 9.676827 11.978096 0.000000 35 H 8.125784 10.232226 11.852926 2.382522 0.000000 36 H 8.570429 13.592383 14.728742 6.900739 6.862468 37 H 4.675664 8.043446 8.935634 4.476417 3.496411 38 H 4.233390 8.941199 9.702436 4.994100 4.288011 39 H 7.743046 9.634608 11.914281 3.155434 4.785515 40 H 5.922199 7.536113 9.477057 2.826228 3.436273 41 H 8.621983 11.373152 13.270331 2.573112 3.114526 42 H 6.778633 10.312701 11.627100 3.229760 2.230262 43 H 8.428181 10.827453 13.020169 5.196361 6.706757 44 H 9.530007 12.872624 14.751721 7.389038 8.584344 36 37 38 39 40 36 H 0.000000 37 H 6.898453 0.000000 38 H 5.401486 1.790708 0.000000 39 H 5.283757 5.086828 4.607553 0.000000 40 H 6.753857 2.533605 3.046961 3.040007 0.000000 41 H 4.498505 4.898142 4.543037 2.846023 3.874208 42 H 4.896580 2.785131 2.571278 3.902046 3.047882 43 H 4.769726 6.707177 5.767178 2.124462 4.928558 44 H 4.217576 8.473017 7.159673 4.488911 7.130179 41 42 43 44 41 H 0.000000 42 H 2.411367 0.000000 43 H 4.188472 5.429859 0.000000 44 H 5.751665 6.977592 2.485952 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.904883 -0.923197 0.244902 2 15 0 1.397644 -0.325295 1.554862 3 15 0 6.267445 0.153032 -1.009975 4 8 0 2.600953 -0.012868 0.469955 5 8 0 5.015617 0.270958 0.006192 6 8 0 0.160504 0.108993 0.653739 7 8 0 3.651423 -1.519268 -1.212685 8 8 0 1.292247 -1.928284 1.550188 9 8 0 7.534952 0.489075 -0.097708 10 8 0 6.146112 1.483067 -1.891266 11 8 0 -3.707877 3.229141 -1.462632 12 8 0 -2.315261 3.667417 0.742901 13 8 0 -2.525706 0.335032 -0.475148 14 8 0 4.258777 -1.835876 1.346561 15 8 0 1.567683 0.339756 2.858533 16 8 0 6.288249 -1.140007 -1.745415 17 8 0 -4.996112 0.311294 1.377650 18 8 0 -7.459615 -3.145317 -0.312009 19 7 0 -4.782328 -0.144698 -0.875384 20 7 0 -6.215162 -1.397559 0.477225 21 6 0 -0.931408 0.846090 1.256903 22 6 0 -3.723458 0.846466 -1.055199 23 6 0 -1.799492 1.395306 0.150023 24 6 0 -3.963273 2.257556 -0.457055 25 6 0 -2.881852 2.362245 0.649130 26 6 0 -5.303948 -0.364602 0.405986 27 6 0 -6.646662 -2.268044 -0.548621 28 6 0 -5.134388 -0.964820 -1.932224 29 6 0 -6.022639 -1.975492 -1.828587 30 1 0 4.507957 -1.773635 -1.628126 31 1 0 1.889276 -2.317586 2.213730 32 1 0 5.999403 1.262186 -2.825376 33 1 0 8.014850 -0.317656 0.151810 34 1 0 -3.137805 3.890633 -1.024357 35 1 0 -2.880219 4.200721 1.323814 36 1 0 -6.608466 -1.560206 1.397019 37 1 0 -0.529192 1.667945 1.855418 38 1 0 -1.517383 0.175056 1.892792 39 1 0 -3.606173 0.974683 -2.135496 40 1 0 -1.166220 1.914053 -0.584414 41 1 0 -4.978933 2.368381 -0.068377 42 1 0 -3.280247 2.025154 1.608332 43 1 0 -4.643449 -0.728181 -2.868743 44 1 0 -6.283407 -2.586982 -2.680727 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2666742 0.0473372 0.0454027 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3608.0825733372 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.16270394 A.U. after 13 cycles Convg = 0.3881D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003609582 RMS 0.000816945 Step number 20 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.17D+00 RLast= 3.58D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00133 0.00247 0.00397 0.00564 0.00651 Eigenvalues --- 0.01320 0.02016 0.02098 0.02422 0.02508 Eigenvalues --- 0.02598 0.02633 0.02667 0.02785 0.02795 Eigenvalues --- 0.02837 0.02997 0.03299 0.03670 0.04241 Eigenvalues --- 0.04599 0.04900 0.05253 0.05288 0.05334 Eigenvalues --- 0.05396 0.05436 0.05465 0.05479 0.05517 Eigenvalues --- 0.05635 0.05797 0.05859 0.05952 0.06314 Eigenvalues --- 0.06445 0.07176 0.07918 0.08636 0.10327 Eigenvalues --- 0.11537 0.13441 0.13546 0.13837 0.14283 Eigenvalues --- 0.14762 0.14832 0.14932 0.15385 0.15395 Eigenvalues --- 0.15596 0.15966 0.15998 0.16000 0.16006 Eigenvalues --- 0.16025 0.16102 0.16306 0.16535 0.16718 Eigenvalues --- 0.17242 0.17671 0.18409 0.19956 0.20505 Eigenvalues --- 0.21338 0.21651 0.21701 0.21921 0.21936 Eigenvalues --- 0.22234 0.22404 0.22701 0.23415 0.23507 Eigenvalues --- 0.24540 0.24650 0.25014 0.25310 0.25817 Eigenvalues --- 0.27243 0.28055 0.31521 0.32206 0.33655 Eigenvalues --- 0.33885 0.33963 0.34310 0.34335 0.34870 Eigenvalues --- 0.36403 0.38305 0.38830 0.40856 0.42647 Eigenvalues --- 0.44015 0.48245 0.48494 0.49714 0.50274 Eigenvalues --- 0.51301 0.51424 0.51630 0.54588 0.56454 Eigenvalues --- 0.60351 0.61035 0.62141 0.64821 0.76941 Eigenvalues --- 0.77139 0.77235 0.78995 0.91765 0.92094 Eigenvalues --- 0.93464 0.94440 0.95218 0.95452 0.96824 Eigenvalues --- 0.97696 0.98688 0.99855 1.00025 1.00100 Eigenvalues --- 1.029861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.655 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.32603 -0.34908 0.24197 -0.21893 Cosine: 0.966 > 0.710 Length: 1.100 GDIIS step was calculated using 4 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.12487645 RMS(Int)= 0.00446472 Iteration 2 RMS(Cart)= 0.00799511 RMS(Int)= 0.00016208 Iteration 3 RMS(Cart)= 0.00003239 RMS(Int)= 0.00016015 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03510 0.00065 -0.00135 -0.00176 -0.00311 3.03199 R2 3.11474 0.00233 0.00072 0.00089 0.00161 3.11635 R3 3.01416 -0.00139 -0.00170 -0.00444 -0.00614 3.00802 R4 2.78494 0.00084 0.00048 0.00110 0.00158 2.78652 R5 3.11810 0.00209 0.00156 0.00246 0.00402 3.12212 R6 3.00647 0.00059 -0.00070 -0.00058 -0.00128 3.00519 R7 3.03576 -0.00047 -0.00028 0.00033 0.00005 3.03582 R8 2.78423 -0.00016 -0.00004 -0.00106 -0.00110 2.78313 R9 3.05504 0.00246 -0.00122 0.00370 0.00248 3.05752 R10 3.01867 -0.00063 -0.00003 0.00111 0.00109 3.01976 R11 3.02379 -0.00120 -0.00020 -0.00253 -0.00273 3.02106 R12 2.81135 0.00056 0.00056 -0.00051 0.00005 2.81140 R13 2.73807 0.00042 -0.00051 -0.00091 -0.00142 2.73666 R14 1.86207 0.00210 0.00065 0.00193 0.00257 1.86464 R15 1.84022 0.00100 -0.00002 0.00107 0.00105 1.84127 R16 1.83545 0.00104 -0.00027 0.00109 0.00082 1.83627 R17 1.83496 0.00069 -0.00025 0.00052 0.00027 1.83522 R18 2.68607 -0.00217 -0.00157 -0.00952 -0.01109 2.67497 R19 1.84637 0.00027 0.00183 0.00407 0.00590 1.85227 R20 2.69463 0.00057 0.00399 0.00524 0.00923 2.70386 R21 1.83318 0.00043 0.00023 0.00014 0.00037 1.83355 R22 2.69419 -0.00265 0.00273 -0.00370 -0.00121 2.69298 R23 2.70066 -0.00138 -0.00130 -0.00551 -0.00682 2.69384 R24 2.31113 -0.00105 0.00053 -0.00072 -0.00019 2.31094 R25 2.30398 -0.00049 0.00017 -0.00071 -0.00054 2.30344 R26 2.76181 -0.00007 -0.00052 0.00139 0.00087 2.76268 R27 2.64720 0.00079 -0.00040 0.00117 0.00078 2.64798 R28 2.61401 0.00041 -0.00045 -0.00006 -0.00052 2.61349 R29 2.60644 0.00029 -0.00064 -0.00048 -0.00111 2.60533 R30 2.67000 0.00062 0.00000 0.00116 0.00117 2.67117 R31 1.91522 0.00061 -0.00012 0.00094 0.00082 1.91604 R32 2.85367 0.00037 -0.00032 0.00078 0.00046 2.85413 R33 2.06616 0.00003 -0.00001 0.00061 0.00060 2.06676 R34 2.06837 -0.00005 0.00009 -0.00001 0.00008 2.06845 R35 2.93149 -0.00094 -0.00082 0.00139 0.00042 2.93191 R36 2.06771 0.00059 -0.00002 0.00105 0.00103 2.06874 R37 2.90033 0.00071 -0.00091 0.00364 0.00296 2.90329 R38 2.07829 0.00008 0.00045 0.00150 0.00196 2.08025 R39 2.93004 -0.00135 0.00391 -0.00240 0.00167 2.93170 R40 2.06570 0.00086 -0.00001 0.00172 0.00172 2.06742 R41 2.06354 0.00024 -0.00154 -0.00314 -0.00468 2.05886 R42 2.74713 0.00091 -0.00068 0.00062 -0.00007 2.74707 R43 2.55021 -0.00035 0.00023 -0.00059 -0.00037 2.54984 R44 2.04762 0.00058 -0.00010 0.00111 0.00101 2.04863 R45 2.04236 0.00059 -0.00006 0.00128 0.00122 2.04357 A1 1.72820 0.00013 -0.00072 0.00392 0.00317 1.73137 A2 1.78324 0.00016 0.00170 -0.00072 0.00094 1.78418 A3 2.02776 -0.00048 -0.00051 -0.00762 -0.00815 2.01960 A4 1.81882 0.00131 -0.00143 0.01538 0.01394 1.83276 A5 1.97700 -0.00013 0.00139 -0.00298 -0.00159 1.97540 A6 2.08271 -0.00070 -0.00055 -0.00464 -0.00523 2.07748 A7 1.71427 0.00138 -0.00231 0.00893 0.00661 1.72088 A8 1.80788 -0.00079 0.00042 -0.00225 -0.00184 1.80605 A9 1.99561 -0.00044 0.00071 -0.00811 -0.00741 1.98820 A10 1.79232 -0.00065 -0.00075 -0.00624 -0.00699 1.78533 A11 2.05748 0.00019 -0.00036 0.00397 0.00362 2.06110 A12 2.04942 0.00034 0.00170 0.00395 0.00565 2.05507 A13 1.81327 0.00042 0.00388 0.00377 0.00765 1.82092 A14 1.79963 0.00014 -0.00021 -0.00108 -0.00128 1.79835 A15 1.96596 0.00035 -0.00326 0.00462 0.00136 1.96732 A16 1.77199 -0.00056 -0.00112 -0.00605 -0.00717 1.76482 A17 2.04211 -0.00009 0.00092 -0.00448 -0.00357 2.03855 A18 2.03895 -0.00023 0.00024 0.00295 0.00317 2.04212 A19 2.18569 -0.00083 -0.00550 0.00038 -0.00512 2.18057 A20 2.16518 0.00361 -0.00579 0.02647 0.02068 2.18586 A21 2.08184 0.00107 -0.00051 0.00403 0.00352 2.08536 A22 1.92157 -0.00073 -0.00301 -0.00515 -0.00815 1.91341 A23 1.93554 -0.00044 -0.00031 -0.00115 -0.00146 1.93407 A24 1.94339 0.00021 -0.00053 0.00084 0.00031 1.94370 A25 1.93073 0.00052 0.00042 0.00716 0.00757 1.93830 A26 1.82375 0.00340 -0.00747 0.00873 0.00126 1.82501 A27 1.88722 0.00067 0.00077 0.00347 0.00423 1.89145 A28 1.91638 -0.00113 0.00295 0.00671 0.00809 1.92447 A29 2.08149 -0.00048 -0.00140 -0.00563 -0.00703 2.07446 A30 2.08574 0.00021 0.00104 0.00439 0.00543 2.09117 A31 2.10716 0.00025 0.00031 0.00064 0.00094 2.10810 A32 2.24678 0.00017 -0.00027 0.00011 -0.00017 2.24661 A33 2.00803 -0.00008 0.00055 0.00082 0.00136 2.00939 A34 2.02812 -0.00009 -0.00023 -0.00089 -0.00113 2.02699 A35 1.88925 -0.00018 0.00045 -0.00018 0.00027 1.88952 A36 1.91032 0.00034 0.00063 0.00376 0.00438 1.91471 A37 1.91072 -0.00009 -0.00040 -0.00178 -0.00217 1.90855 A38 1.91700 -0.00015 0.00012 -0.00217 -0.00206 1.91494 A39 1.91884 0.00013 -0.00084 -0.00070 -0.00154 1.91730 A40 1.91745 -0.00004 0.00006 0.00107 0.00113 1.91858 A41 1.89161 -0.00019 0.00149 0.00410 0.00603 1.89763 A42 1.87476 0.00123 -0.00019 0.00711 0.00603 1.88079 A43 1.93229 -0.00029 -0.00198 -0.00708 -0.00886 1.92343 A44 2.04593 -0.00120 -0.00019 -0.00832 -0.00815 2.03778 A45 1.85314 0.00032 -0.00006 -0.00343 -0.00366 1.84948 A46 1.86572 0.00011 0.00073 0.00695 0.00778 1.87350 A47 1.92083 -0.00088 0.00031 -0.00646 -0.00593 1.91490 A48 1.82483 0.00121 0.00006 0.01537 0.01505 1.83987 A49 1.92881 -0.00012 0.00190 0.00134 0.00327 1.93207 A50 1.97813 -0.00059 -0.00054 -0.00519 -0.00549 1.97264 A51 1.90713 0.00080 -0.00113 -0.00067 -0.00191 1.90522 A52 1.90294 -0.00042 -0.00051 -0.00379 -0.00432 1.89862 A53 1.89780 -0.00246 0.00024 0.00830 0.00867 1.90647 A54 1.91054 0.00182 0.00236 -0.00191 0.00072 1.91126 A55 1.92751 0.00068 -0.00058 0.00021 -0.00063 1.92688 A56 1.80152 0.00010 -0.00178 -0.00137 -0.00376 1.79776 A57 1.95299 0.00049 -0.00254 -0.00736 -0.00970 1.94329 A58 1.96874 -0.00072 0.00242 0.00236 0.00490 1.97364 A59 1.89423 0.00110 -0.00186 0.00921 0.00742 1.90165 A60 1.96693 -0.00005 0.00043 -0.02005 -0.01953 1.94739 A61 1.94954 -0.00043 -0.00383 0.00392 -0.00011 1.94943 A62 1.78986 -0.00138 -0.00008 0.00069 0.00024 1.79011 A63 1.92672 0.00088 0.00188 0.01124 0.01303 1.93975 A64 1.92984 -0.00011 0.00403 -0.00432 -0.00039 1.92946 A65 2.14868 0.00008 0.00012 -0.00010 -0.00008 2.14860 A66 2.14022 0.00031 -0.00015 0.00078 0.00052 2.14074 A67 1.99414 -0.00039 -0.00002 -0.00098 -0.00109 1.99305 A68 2.10138 0.00009 -0.00021 -0.00005 -0.00026 2.10112 A69 2.21667 0.00000 0.00001 0.00021 0.00023 2.21691 A70 1.96513 -0.00010 0.00019 -0.00015 0.00002 1.96515 A71 2.15660 0.00006 -0.00048 -0.00049 -0.00100 2.15560 A72 1.99934 -0.00017 -0.00031 -0.00224 -0.00254 1.99679 A73 2.12722 0.00011 0.00078 0.00273 0.00353 2.13075 A74 2.09540 0.00000 0.00007 0.00025 0.00029 2.09569 A75 2.06779 -0.00013 0.00018 -0.00094 -0.00075 2.06704 A76 2.11998 0.00013 -0.00024 0.00070 0.00048 2.12046 D1 -2.47376 0.00152 0.04723 0.03381 0.08104 -2.39273 D2 1.94595 0.00008 0.04852 0.01678 0.06531 2.01126 D3 -0.35161 0.00122 0.04818 0.02910 0.07727 -0.27435 D4 -2.53075 -0.00043 -0.03922 0.03758 -0.00166 -2.53242 D5 -0.69650 0.00008 -0.03797 0.04159 0.00363 -0.69286 D6 1.59377 0.00012 -0.03883 0.04563 0.00681 1.60058 D7 2.72277 0.00064 -0.01745 -0.01342 -0.03087 2.69189 D8 0.93011 0.00009 -0.01682 -0.02166 -0.03850 0.89161 D9 -1.29651 -0.00039 -0.01701 -0.02799 -0.04498 -1.34149 D10 -2.45289 0.00008 -0.04505 0.03398 -0.01108 -2.46397 D11 -0.61566 -0.00037 -0.04642 0.02951 -0.01691 -0.63258 D12 1.63584 -0.00084 -0.04344 0.02737 -0.01606 1.61978 D13 -2.43579 -0.00100 0.02599 -0.06566 -0.03969 -2.47548 D14 1.99719 -0.00041 0.02636 -0.06442 -0.03805 1.95913 D15 -0.28553 -0.00044 0.02499 -0.06721 -0.04220 -0.32773 D16 1.56290 -0.00228 -0.00355 -0.09652 -0.10007 1.46283 D17 -2.94282 -0.00122 -0.00612 -0.08947 -0.09558 -3.03840 D18 -0.65523 -0.00128 -0.00599 -0.08665 -0.09264 -0.74787 D19 -2.19486 0.00061 0.05365 0.00797 0.06161 -2.13325 D20 2.24519 0.00104 0.05371 0.01366 0.06738 2.31257 D21 0.03195 0.00102 0.05556 0.00797 0.06352 0.09547 D22 1.78738 -0.00065 0.00253 -0.06428 -0.06173 1.72566 D23 -2.63189 -0.00056 0.00309 -0.06629 -0.06323 -2.69512 D24 -0.39130 -0.00138 0.00310 -0.07033 -0.06722 -0.45852 D25 -2.05507 0.00005 0.02910 -0.02927 -0.00016 -2.05524 D26 2.35356 -0.00027 0.02537 -0.03111 -0.00575 2.34781 D27 0.11094 0.00045 0.02491 -0.02233 0.00258 0.11352 D28 2.92109 -0.00011 -0.00624 -0.00777 -0.01401 2.90708 D29 0.83203 -0.00002 -0.00701 -0.00721 -0.01422 0.81781 D30 -1.27058 -0.00012 -0.00722 -0.00975 -0.01698 -1.28756 D31 -2.31077 0.00014 0.13266 0.00386 0.13682 -2.17395 D32 -0.35449 -0.00009 0.13197 0.00558 0.13728 -0.21721 D33 1.82322 0.00072 0.13622 0.00738 0.14358 1.96680 D34 -2.81311 -0.00013 0.01119 0.18081 0.19189 -2.62122 D35 1.50012 0.00091 0.01230 0.18532 0.19778 1.69790 D36 -0.68495 0.00145 0.00974 0.20366 0.21335 -0.47160 D37 -2.49135 0.00106 0.01501 0.07412 0.08915 -2.40220 D38 -0.26520 0.00026 0.01559 0.07118 0.08700 -0.17820 D39 1.76598 0.00095 0.01529 0.07979 0.09498 1.86096 D40 2.69061 -0.00054 -0.00999 -0.06509 -0.07514 2.61547 D41 0.56061 -0.00007 -0.00964 -0.06457 -0.07431 0.48630 D42 -1.48461 -0.00019 -0.00998 -0.06929 -0.07929 -1.56391 D43 1.23888 -0.00015 -0.00599 -0.03698 -0.04330 1.19559 D44 -0.88537 -0.00079 -0.00685 -0.04385 -0.05038 -0.93574 D45 -2.96778 -0.00042 -0.00755 -0.04503 -0.05258 -3.02035 D46 -1.76166 -0.00006 -0.00559 -0.03227 -0.03819 -1.79985 D47 2.39728 -0.00070 -0.00645 -0.03914 -0.04527 2.35201 D48 0.31487 -0.00033 -0.00715 -0.04032 -0.04747 0.26740 D49 0.10885 -0.00017 0.00235 0.00502 0.00738 0.11622 D50 -3.05081 -0.00004 -0.00386 -0.01262 -0.01648 -3.06729 D51 3.10761 -0.00027 0.00203 0.00055 0.00258 3.11019 D52 -0.05204 -0.00014 -0.00419 -0.01709 -0.02127 -0.07331 D53 3.04674 -0.00003 0.00103 0.00408 0.00512 3.05187 D54 -0.10376 -0.00002 0.00045 0.00362 0.00408 -0.09969 D55 0.04833 0.00013 0.00159 0.00937 0.01097 0.05930 D56 -3.10218 0.00014 0.00101 0.00891 0.00993 -3.09225 D57 -3.12222 0.00011 -0.00193 -0.00683 -0.00876 -3.13098 D58 0.03734 -0.00002 0.00427 0.01072 0.01498 0.05232 D59 -0.00605 0.00009 -0.00089 -0.00469 -0.00557 -0.01162 D60 -3.12968 -0.00004 0.00532 0.01286 0.01817 -3.11151 D61 3.13073 -0.00006 0.00006 -0.00232 -0.00226 3.12847 D62 -0.01337 0.00017 -0.00143 0.00374 0.00229 -0.01107 D63 0.01481 -0.00003 -0.00101 -0.00450 -0.00551 0.00930 D64 -3.12929 0.00019 -0.00251 0.00156 -0.00095 -3.13024 D65 1.24688 -0.00037 -0.00439 -0.01801 -0.02228 1.22460 D66 -2.99999 0.00019 -0.00443 -0.00625 -0.01078 -3.01077 D67 -0.87406 -0.00017 -0.00621 -0.01513 -0.02136 -0.89542 D68 -2.95145 -0.00016 -0.00330 -0.01483 -0.01801 -2.96946 D69 -0.91513 0.00040 -0.00333 -0.00307 -0.00651 -0.92164 D70 1.21080 0.00004 -0.00512 -0.01195 -0.01709 1.19371 D71 -0.83953 -0.00023 -0.00369 -0.01534 -0.01891 -0.85844 D72 1.19678 0.00033 -0.00372 -0.00358 -0.00741 1.18938 D73 -2.96047 -0.00003 -0.00551 -0.01246 -0.01799 -2.97845 D74 1.89278 0.00077 -0.01277 -0.04654 -0.05945 1.83333 D75 -0.13490 -0.00030 -0.01488 -0.04724 -0.06212 -0.19702 D76 -2.25659 0.00025 -0.01529 -0.04537 -0.06067 -2.31726 D77 -2.25744 0.00068 -0.01104 -0.04117 -0.05233 -2.30977 D78 1.99807 -0.00038 -0.01315 -0.04187 -0.05500 1.94307 D79 -0.12362 0.00016 -0.01357 -0.04001 -0.05355 -0.17717 D80 -0.18174 0.00041 -0.01074 -0.04560 -0.05635 -0.23808 D81 -2.20941 -0.00065 -0.01285 -0.04630 -0.05902 -2.26843 D82 1.95208 -0.00010 -0.01327 -0.04443 -0.05757 1.89452 D83 -2.70049 0.00021 0.00034 0.04932 0.04980 -2.65069 D84 -0.61583 -0.00007 -0.00011 0.03082 0.03084 -0.58499 D85 1.44066 -0.00054 0.00516 0.03123 0.03644 1.47710 D86 1.49072 0.00083 0.00020 0.05010 0.05035 1.54107 D87 -2.70780 0.00055 -0.00025 0.03160 0.03139 -2.67641 D88 -0.65131 0.00008 0.00501 0.03201 0.03699 -0.61432 D89 -0.63755 0.00051 0.00234 0.05721 0.05954 -0.57801 D90 1.44711 0.00023 0.00189 0.03871 0.04058 1.48769 D91 -2.77958 -0.00025 0.00716 0.03912 0.04617 -2.73340 D92 0.46079 0.00216 0.00642 0.00122 0.00768 0.46846 D93 -1.57237 0.00169 0.00856 -0.00086 0.00768 -1.56469 D94 2.65654 0.00146 0.00484 -0.01231 -0.00740 2.64914 D95 2.47938 0.00018 0.00682 0.00921 0.01601 2.49539 D96 0.44623 -0.00029 0.00896 0.00713 0.01601 0.46224 D97 -1.60805 -0.00052 0.00524 -0.00432 0.00094 -1.60711 D98 -1.69278 0.00045 0.00390 0.00070 0.00451 -1.68827 D99 2.55726 -0.00002 0.00604 -0.00137 0.00451 2.56177 D100 0.50298 -0.00025 0.00232 -0.01282 -0.01056 0.49241 D101 -3.14075 0.00006 -0.00320 -0.00599 -0.00920 3.13324 D102 -0.00551 0.00006 -0.00132 -0.00182 -0.00314 -0.00865 D103 0.00355 -0.00019 -0.00158 -0.01253 -0.01412 -0.01057 D104 3.13879 -0.00019 0.00030 -0.00836 -0.00806 3.13073 D105 -0.02183 0.00006 0.00150 0.00672 0.00823 -0.01360 D106 3.12631 0.00006 -0.00045 0.00243 0.00198 3.12829 D107 3.12931 0.00005 0.00214 0.00723 0.00938 3.13869 D108 -0.00573 0.00005 0.00019 0.00295 0.00314 -0.00259 Item Value Threshold Converged? Maximum Force 0.003610 0.002500 NO RMS Force 0.000817 0.001667 YES Maximum Displacement 0.478516 0.010000 NO RMS Displacement 0.125899 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.887919 0.000000 3 P 2.901121 5.516288 0.000000 4 O 1.604461 1.652154 3.968480 0.000000 5 O 1.649099 3.954051 1.617970 2.477887 0.000000 6 O 3.913343 1.590279 6.371655 2.458519 4.918031 7 O 1.591776 3.793424 3.154859 2.487917 2.571557 8 O 3.087370 1.606485 5.983187 2.558847 4.571074 9 O 3.902151 6.367379 1.597988 4.999773 2.539945 10 O 3.957287 6.142607 1.598677 4.543883 2.518067 11 O 8.882557 6.917619 10.592979 7.387417 9.431941 12 O 7.823200 5.551338 9.562319 6.222453 8.221543 13 O 6.564939 4.449952 8.850965 5.197391 7.561698 14 O 1.474564 3.211554 3.700794 2.608008 2.609288 15 O 3.708445 1.472768 6.015999 2.621351 4.399131 16 O 3.146874 5.981475 1.487728 4.456739 2.586593 17 O 8.828895 6.183402 11.359963 7.444817 9.905955 18 O 11.464814 9.341100 14.123640 10.453495 12.854714 19 N 8.745203 6.574060 11.114150 7.460189 9.848696 20 N 9.960196 7.577930 12.592181 8.767813 11.230059 21 C 5.262209 2.625467 7.625520 3.741500 6.130546 22 C 7.942307 5.851687 10.116498 6.565059 8.876752 23 C 6.174818 3.892064 8.316097 4.646590 6.953018 24 C 8.538429 6.277645 10.566294 7.029124 9.277210 25 C 7.575344 5.132113 9.639015 6.004502 8.250876 26 C 9.061069 6.618270 11.596914 7.759669 10.221257 27 C 10.558479 8.415273 13.156370 9.476737 11.887813 28 C 9.313106 7.418742 11.637833 8.167611 10.481852 29 C 10.176505 8.274344 12.613644 9.118827 11.451189 30 H 2.136051 4.702051 2.708062 3.326986 2.658051 31 H 3.057251 2.154665 5.878598 2.925884 4.505473 32 H 4.369107 6.580514 2.148152 4.940781 3.159872 33 H 4.105280 6.681321 2.151560 5.398094 3.041074 34 H 8.566437 6.622555 10.147170 7.035766 8.978324 35 H 8.540609 6.148309 10.294732 6.937173 8.916192 36 H 10.366595 7.867658 13.069354 9.180301 11.652096 37 H 5.414875 2.790178 7.580612 3.856896 6.049405 38 H 5.773450 2.985023 8.338325 4.376985 6.809990 39 H 8.166436 6.385127 10.153910 6.860328 9.040470 40 H 5.903781 4.019021 7.745961 4.382784 6.488211 41 H 9.496026 7.103848 11.600928 7.983110 10.275199 42 H 7.897640 5.230491 10.130767 6.347970 8.661623 43 H 9.196600 7.554395 11.341320 8.093054 10.291267 44 H 10.754404 9.048437 13.127134 9.791015 12.048734 6 7 8 9 10 6 O 0.000000 7 O 4.322800 0.000000 8 O 2.489493 3.714162 0.000000 9 O 7.443093 4.521375 6.841110 0.000000 10 O 6.732394 4.069528 6.902897 2.468698 0.000000 11 O 5.403836 8.828761 7.772976 11.818688 10.251148 12 O 4.369685 8.233083 6.722464 10.533537 9.286766 13 O 2.901352 6.495507 4.852701 10.094728 8.980294 14 O 4.555536 2.643135 2.914242 4.241746 5.026446 15 O 2.627510 4.945018 2.636829 6.555880 6.594288 16 O 6.744878 2.749702 6.106026 2.628825 2.632296 17 O 4.994592 9.051854 6.395819 12.417343 11.606491 18 O 8.239128 11.228647 8.843855 15.338046 14.582767 19 N 5.123043 8.560975 6.678601 12.384070 11.269447 20 N 6.403475 9.918665 7.369006 13.751459 12.955702 21 C 1.448176 5.761906 3.542277 8.612444 7.857631 22 C 4.295618 7.789932 6.257999 11.393831 10.127663 23 C 2.397728 6.376101 4.736535 9.449868 8.335731 24 C 4.777910 8.586402 6.982630 11.748765 10.429327 25 C 3.784949 7.876099 6.026606 10.694396 9.557681 26 C 5.333887 9.076749 6.651823 12.756244 11.859071 27 C 7.216713 10.322211 8.051601 14.394980 13.539820 28 C 5.987556 8.911677 7.330207 12.989062 11.818544 29 C 6.953095 9.760206 7.977548 13.947304 12.903226 30 H 5.298667 0.986727 4.584077 4.067496 3.744697 31 H 3.362899 3.900773 0.974356 6.548691 6.959278 32 H 7.002326 4.121824 7.270936 3.218865 0.971159 33 H 7.851355 4.689044 6.946603 0.971713 3.308951 34 H 5.199612 8.633374 7.649864 11.304334 9.732670 35 H 5.081592 9.053740 7.315850 11.180979 10.026847 36 H 6.823255 10.446119 7.622734 14.151859 13.490787 37 H 2.088399 6.142561 4.015097 8.425466 7.726438 38 H 2.084666 6.295749 3.489743 9.275379 8.716683 39 H 4.801757 7.824282 6.788676 11.515275 10.069586 40 H 2.567521 6.015402 5.041232 8.931926 7.596592 41 H 5.656074 9.583159 7.733810 12.753283 11.490672 42 H 4.050147 8.325798 6.009663 11.101358 10.171703 43 H 6.075318 8.650773 7.531499 12.758318 11.431890 44 H 7.744833 10.202400 8.662524 14.506689 13.423486 11 12 13 14 15 11 O 0.000000 12 O 2.624201 0.000000 13 O 3.253375 3.558753 0.000000 14 O 9.843980 8.636485 7.278790 0.000000 15 O 7.409823 5.573117 5.282879 3.756325 0.000000 16 O 11.006215 10.257412 9.047702 3.837683 6.738726 17 O 4.296055 4.258742 3.044577 9.188567 6.496166 18 O 7.501463 8.537988 6.055308 11.662927 10.042267 19 N 3.605746 4.791404 2.346449 9.332623 7.322158 20 N 5.629551 6.327796 4.180195 10.241402 8.143540 21 C 4.555251 3.220157 2.401223 5.811997 3.025725 22 C 2.420288 3.627156 1.425064 8.697028 6.595950 23 C 3.092930 2.415749 1.425519 6.941512 4.451326 24 C 1.415536 2.467129 2.405599 9.327020 6.731291 25 C 2.424292 1.430820 2.357316 8.288790 5.368181 26 C 4.379151 4.967680 2.975163 9.464477 7.160978 27 C 6.316995 7.404657 4.888543 10.861508 9.146332 28 C 4.467190 6.030700 3.285377 9.913940 8.329187 29 C 5.722795 7.194233 4.429265 10.642106 9.170597 30 H 9.695893 9.129753 7.443620 2.990791 5.758139 31 H 8.696019 7.505327 5.807141 2.424981 2.783669 32 H 10.234180 9.510764 9.036151 5.534233 7.191840 33 H 12.461323 11.190789 10.544584 4.153336 6.890280 34 H 0.980179 1.930511 3.546142 9.555951 6.986448 35 H 3.181715 0.970274 4.292025 9.268397 5.978186 36 H 6.309390 6.712007 4.864887 10.531688 8.289032 37 H 4.861224 2.949524 3.339748 5.948464 2.679170 38 H 5.016643 3.795530 2.576494 6.090672 3.282468 39 H 2.378813 4.178710 2.075291 9.044534 7.257503 40 H 3.009987 2.470597 2.086450 6.867011 4.649495 41 H 2.068905 3.062624 3.231659 10.204484 7.458700 42 H 3.318326 2.094457 2.826269 8.435599 5.289612 43 H 4.305403 6.151450 3.403985 9.925887 8.567764 44 H 6.490652 8.138709 5.279099 11.233125 10.030748 16 17 18 19 20 16 O 0.000000 17 O 11.652313 0.000000 18 O 13.974032 4.568498 0.000000 19 N 11.195051 2.308863 4.059067 0.000000 20 N 12.640174 2.283796 2.286229 2.334032 0.000000 21 C 8.115076 3.874766 7.685094 4.437519 5.629439 22 C 10.303337 2.789729 5.517532 1.461950 3.683927 23 C 8.739408 3.461552 7.226953 3.484926 5.160767 24 C 10.950631 2.886418 6.420177 2.566461 4.387871 25 C 10.164920 2.940210 7.160036 3.460028 4.952683 26 C 11.745877 1.222898 3.590406 1.401251 1.378684 27 C 13.058045 3.617947 1.218928 2.843235 1.413520 28 C 11.554506 3.550473 3.575537 1.383002 2.676509 29 C 12.449592 4.069817 2.394306 2.407005 2.385418 30 H 1.919372 10.032731 12.104805 9.488046 10.858592 31 H 6.007888 7.179019 9.554983 7.590644 8.138037 32 H 2.659319 11.795169 14.591452 11.267897 13.041643 33 H 2.702997 12.809517 15.555670 12.791054 14.052057 34 H 10.677816 4.694592 8.284899 4.343915 6.298834 35 H 11.051227 4.361999 8.763435 5.244421 6.519826 36 H 13.161611 2.471676 2.480780 3.240852 1.013926 37 H 8.258567 4.455315 8.566095 5.295192 6.426427 38 H 8.752990 3.249390 6.972990 4.174990 4.934414 39 H 10.262343 3.835216 5.925071 2.053353 4.386431 40 H 8.206986 4.493199 8.091077 4.198163 6.102805 41 H 11.990094 2.606870 6.019158 2.631427 4.006533 42 H 10.671145 2.313333 6.819783 3.570958 4.542075 43 H 11.208943 4.384754 4.508631 2.080156 3.757698 44 H 12.857308 5.151128 2.702576 3.387745 3.376069 21 22 23 24 25 21 C 0.000000 22 C 3.604747 0.000000 23 C 1.510340 2.338821 0.000000 24 C 3.749883 1.551502 2.409210 0.000000 25 C 2.540990 2.428417 1.536356 1.551390 0.000000 26 C 4.448492 2.465405 3.844145 3.074933 3.583458 27 C 6.638705 4.301470 6.075859 5.247291 6.026817 28 C 5.546350 2.461820 4.596255 3.716405 4.753521 29 C 6.528795 3.723861 5.750033 4.885286 5.863973 30 H 6.732529 8.712375 7.327060 9.514111 8.822342 31 H 4.352696 7.207826 5.633769 7.892086 6.869536 32 H 8.158534 10.122652 8.493873 10.491807 9.746940 33 H 9.067780 11.879624 9.976476 12.315407 11.261656 34 H 4.325326 3.056957 2.974116 1.913726 2.254290 35 H 3.814232 4.249547 3.206154 2.930708 1.965659 36 H 5.971039 4.483843 5.687972 4.999050 5.376248 37 H 1.093681 4.384393 2.142868 4.178370 2.729616 38 H 1.094578 3.694984 2.145250 3.954645 2.853173 39 H 4.344167 1.094728 2.984230 2.149004 3.219558 40 H 2.141111 2.855938 1.100822 2.842972 2.159010 41 H 4.514378 2.199899 3.338234 1.094031 2.221369 42 H 2.647011 2.941065 2.180536 2.186422 1.089502 43 H 5.789501 2.575694 4.704152 3.876051 5.001103 44 H 7.444841 4.585656 6.645362 5.793742 6.838872 26 27 28 29 30 26 C 0.000000 27 C 2.517317 0.000000 28 C 2.420733 2.428938 0.000000 29 C 2.846988 1.453685 1.349318 0.000000 30 H 10.036062 11.216121 9.783795 10.617378 0.000000 31 H 7.482383 8.828604 8.240624 8.827613 4.644488 32 H 11.958705 13.541009 11.721713 12.812021 3.717128 33 H 13.123169 14.662209 13.356690 14.249659 4.145837 34 H 4.982441 7.098995 5.309629 6.575174 9.488005 35 H 5.215420 7.684412 6.538668 7.619723 9.955932 36 H 2.028816 2.070949 3.690383 3.305007 11.395589 37 H 5.214673 7.531123 6.484618 7.485192 7.074382 38 H 3.887042 6.012078 5.303162 6.111065 7.276934 39 H 3.335998 4.716698 2.473377 3.822034 8.692166 40 H 4.784489 6.910013 5.159177 6.405991 6.914304 41 H 2.829059 4.920955 3.771198 4.751023 10.524181 42 H 3.257425 5.774620 4.946128 5.878773 9.294604 43 H 3.360174 3.432023 1.084088 2.133026 9.475993 44 H 3.928301 2.186235 2.124770 1.081413 11.008772 31 32 33 34 35 31 H 0.000000 32 H 7.405411 0.000000 33 H 6.546563 3.944465 0.000000 34 H 8.535476 9.767048 11.987988 0.000000 35 H 8.047966 10.302435 11.836722 2.539629 0.000000 36 H 8.316479 13.636595 14.426622 6.904601 6.784770 37 H 4.680286 8.122200 8.934471 4.427937 3.403671 38 H 4.250952 9.038969 9.647525 4.925820 4.220197 39 H 7.759218 9.961945 12.023933 3.130971 4.885554 40 H 5.930117 7.698639 9.528658 2.714724 3.409260 41 H 8.618168 11.572378 13.305862 2.622492 3.209773 42 H 6.787550 10.431125 11.617143 3.222992 2.188333 43 H 8.470259 11.255027 13.154793 5.166460 6.763936 44 H 9.501098 13.268316 14.784516 7.377929 8.602423 36 37 38 39 40 36 H 0.000000 37 H 6.678668 0.000000 38 H 5.151937 1.791711 0.000000 39 H 5.282782 5.122624 4.590064 0.000000 40 H 6.700064 2.524552 3.047391 3.142842 0.000000 41 H 4.520850 4.891944 4.516390 2.826289 3.895559 42 H 4.777403 2.767058 2.567339 3.914062 3.046033 43 H 4.771101 6.729894 5.735711 2.115842 5.045053 44 H 4.218027 8.432447 7.066450 4.486001 7.215335 41 42 43 44 41 H 0.000000 42 H 2.413836 0.000000 43 H 4.119686 5.406859 0.000000 44 H 5.689484 6.919032 2.490057 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.862402 -0.947753 0.146244 2 15 0 1.361008 -0.341812 1.456183 3 15 0 6.324431 0.180988 -0.893401 4 8 0 2.569951 -0.025103 0.375551 5 8 0 5.013658 0.229366 0.053890 6 8 0 0.124237 0.128137 0.573838 7 8 0 3.660058 -1.444949 -1.352290 8 8 0 1.226367 -1.941951 1.409076 9 8 0 7.550904 0.325465 0.120727 10 8 0 6.323858 1.622886 -1.583833 11 8 0 -3.788124 3.295309 -1.391842 12 8 0 -2.410594 3.679723 0.808400 13 8 0 -2.518401 0.409158 -0.590352 14 8 0 4.133101 -1.943049 1.200021 15 8 0 1.554963 0.291529 2.771595 16 8 0 6.336927 -1.000720 -1.797140 17 8 0 -4.797953 0.206068 1.417593 18 8 0 -7.375007 -3.189126 -0.226372 19 7 0 -4.785342 -0.129769 -0.866679 20 7 0 -6.076186 -1.471293 0.541063 21 6 0 -0.978515 0.822934 1.205035 22 6 0 -3.765086 0.895231 -1.080571 23 6 0 -1.833400 1.436701 0.121712 24 6 0 -4.020734 2.281273 -0.431965 25 6 0 -2.934566 2.355169 0.673290 26 6 0 -5.178891 -0.429037 0.444450 27 6 0 -6.590819 -2.293185 -0.487375 28 6 0 -5.216414 -0.903158 -1.929101 29 6 0 -6.077657 -1.933702 -1.799106 30 1 0 4.536166 -1.663329 -1.750255 31 1 0 1.881068 -2.361917 1.995903 32 1 0 6.229399 1.548274 -2.547503 33 1 0 7.943292 -0.539192 0.327189 34 1 0 -3.123307 3.882171 -0.974274 35 1 0 -2.870999 4.117391 1.541820 36 1 0 -6.391596 -1.682164 1.481327 37 1 0 -0.592512 1.608986 1.860216 38 1 0 -1.571051 0.109882 1.786892 39 1 0 -3.712485 1.046415 -2.163533 40 1 0 -1.192582 2.019869 -0.557315 41 1 0 -5.038850 2.354996 -0.038378 42 1 0 -3.324173 1.977858 1.618201 43 1 0 -4.811652 -0.608810 -2.890754 44 1 0 -6.402697 -2.509664 -2.654718 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2707462 0.0476063 0.0453505 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3612.8413277336 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.16347780 A.U. after 13 cycles Convg = 0.4394D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004957246 RMS 0.001007239 Step number 21 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.82D-01 RLast= 6.08D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00131 0.00247 0.00343 0.00530 0.01001 Eigenvalues --- 0.01236 0.02014 0.02119 0.02383 0.02508 Eigenvalues --- 0.02599 0.02612 0.02668 0.02740 0.02793 Eigenvalues --- 0.02817 0.02866 0.03243 0.03655 0.04302 Eigenvalues --- 0.04546 0.05042 0.05260 0.05288 0.05350 Eigenvalues --- 0.05405 0.05442 0.05470 0.05483 0.05524 Eigenvalues --- 0.05601 0.05818 0.05926 0.06187 0.06282 Eigenvalues --- 0.06439 0.07139 0.07792 0.08587 0.10294 Eigenvalues --- 0.11539 0.13476 0.13663 0.13863 0.14384 Eigenvalues --- 0.14584 0.14840 0.15062 0.15241 0.15413 Eigenvalues --- 0.15475 0.15965 0.16001 0.16003 0.16006 Eigenvalues --- 0.16016 0.16054 0.16358 0.16663 0.16754 Eigenvalues --- 0.17396 0.17698 0.18395 0.19666 0.20488 Eigenvalues --- 0.21392 0.21609 0.21738 0.21832 0.21997 Eigenvalues --- 0.22251 0.22406 0.22964 0.23505 0.23782 Eigenvalues --- 0.24535 0.24628 0.25016 0.25303 0.25671 Eigenvalues --- 0.27272 0.28053 0.31690 0.33642 0.33882 Eigenvalues --- 0.33931 0.34278 0.34316 0.34788 0.34938 Eigenvalues --- 0.36430 0.38027 0.38896 0.40850 0.42738 Eigenvalues --- 0.44134 0.48492 0.48580 0.49883 0.50491 Eigenvalues --- 0.51305 0.51590 0.51954 0.54662 0.56572 Eigenvalues --- 0.60443 0.61033 0.62152 0.64849 0.76941 Eigenvalues --- 0.77121 0.77216 0.78863 0.91782 0.92090 Eigenvalues --- 0.93486 0.94381 0.95110 0.95646 0.96709 Eigenvalues --- 0.97819 0.98663 0.99867 1.00036 1.00080 Eigenvalues --- 1.028971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.954 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.75650 0.24350 Cosine: 0.954 > 0.500 Length: 1.049 GDIIS step was calculated using 2 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.14225289 RMS(Int)= 0.00613837 Iteration 2 RMS(Cart)= 0.00976707 RMS(Int)= 0.00019183 Iteration 3 RMS(Cart)= 0.00014253 RMS(Int)= 0.00013777 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00013777 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03199 0.00112 0.00076 -0.00191 -0.00115 3.03084 R2 3.11635 -0.00114 -0.00039 -0.00321 -0.00361 3.11274 R3 3.00802 0.00087 0.00149 -0.00579 -0.00430 3.00372 R4 2.78652 0.00146 -0.00038 0.00173 0.00135 2.78787 R5 3.12212 0.00223 -0.00098 0.00173 0.00075 3.12287 R6 3.00519 0.00049 0.00031 -0.00301 -0.00270 3.00249 R7 3.03582 -0.00088 -0.00001 -0.00190 -0.00191 3.03391 R8 2.78313 0.00054 0.00027 -0.00129 -0.00102 2.78210 R9 3.05752 0.00022 -0.00060 0.00329 0.00268 3.06020 R10 3.01976 -0.00074 -0.00026 -0.00242 -0.00269 3.01707 R11 3.02106 -0.00120 0.00066 -0.00699 -0.00633 3.01473 R12 2.81140 0.00046 -0.00001 -0.00076 -0.00077 2.81063 R13 2.73666 0.00049 0.00035 -0.00114 -0.00080 2.73586 R14 1.86464 0.00147 -0.00063 0.00194 0.00132 1.86596 R15 1.84127 0.00141 -0.00026 0.00203 0.00177 1.84304 R16 1.83627 0.00067 -0.00020 0.00140 0.00120 1.83747 R17 1.83522 0.00041 -0.00007 0.00018 0.00011 1.83534 R18 2.67497 0.00034 0.00270 -0.01434 -0.01164 2.66333 R19 1.85227 -0.00245 -0.00144 -0.00134 -0.00278 1.84949 R20 2.70386 -0.00175 -0.00225 0.00305 0.00080 2.70466 R21 1.83355 -0.00116 -0.00009 -0.00215 -0.00224 1.83132 R22 2.69298 -0.00259 0.00030 -0.01141 -0.01109 2.68189 R23 2.69384 0.00060 0.00166 -0.00603 -0.00452 2.68932 R24 2.31094 -0.00089 0.00005 -0.00136 -0.00132 2.30962 R25 2.30344 -0.00014 0.00013 -0.00099 -0.00086 2.30258 R26 2.76268 0.00282 -0.00021 0.00508 0.00487 2.76756 R27 2.64798 0.00080 -0.00019 0.00142 0.00124 2.64922 R28 2.61349 0.00066 0.00013 0.00069 0.00081 2.61430 R29 2.60533 0.00055 0.00027 -0.00018 0.00009 2.60543 R30 2.67117 0.00023 -0.00028 0.00075 0.00047 2.67163 R31 1.91604 0.00026 -0.00020 0.00140 0.00120 1.91724 R32 2.85413 0.00101 -0.00011 0.00263 0.00252 2.85665 R33 2.06676 0.00002 -0.00015 0.00090 0.00075 2.06751 R34 2.06845 -0.00014 -0.00002 -0.00000 -0.00002 2.06843 R35 2.93191 0.00012 -0.00010 -0.00135 -0.00127 2.93064 R36 2.06874 0.00001 -0.00025 0.00227 0.00202 2.07075 R37 2.90329 -0.00016 -0.00072 0.00304 0.00216 2.90545 R38 2.08025 -0.00043 -0.00048 0.00132 0.00084 2.08109 R39 2.93170 -0.00002 -0.00041 0.00870 0.00839 2.94009 R40 2.06742 0.00066 -0.00042 0.00397 0.00355 2.07097 R41 2.05886 0.00031 0.00114 -0.00325 -0.00211 2.05675 R42 2.74707 0.00050 0.00002 0.00169 0.00170 2.74877 R43 2.54984 -0.00008 0.00009 -0.00096 -0.00088 2.54896 R44 2.04863 0.00023 -0.00025 0.00152 0.00127 2.04990 R45 2.04357 0.00014 -0.00030 0.00178 0.00149 2.04506 A1 1.73137 0.00216 -0.00077 0.01204 0.01127 1.74264 A2 1.78418 0.00088 -0.00023 0.00692 0.00669 1.79087 A3 2.01960 -0.00017 0.00199 -0.00522 -0.00322 2.01638 A4 1.83276 -0.00373 -0.00339 0.00203 -0.00141 1.83135 A5 1.97540 0.00003 0.00039 -0.00406 -0.00369 1.97171 A6 2.07748 0.00084 0.00127 -0.00739 -0.00613 2.07135 A7 1.72088 0.00014 -0.00161 0.01027 0.00867 1.72955 A8 1.80605 -0.00012 0.00045 0.00106 0.00151 1.80756 A9 1.98820 -0.00014 0.00180 -0.01182 -0.01002 1.97819 A10 1.78533 0.00017 0.00170 -0.00777 -0.00607 1.77926 A11 2.06110 -0.00020 -0.00088 0.00459 0.00372 2.06482 A12 2.05507 0.00017 -0.00137 0.00452 0.00314 2.05821 A13 1.82092 0.00028 -0.00186 0.00295 0.00108 1.82200 A14 1.79835 0.00060 0.00031 0.00065 0.00096 1.79931 A15 1.96732 -0.00211 -0.00033 -0.00507 -0.00540 1.96192 A16 1.76482 -0.00025 0.00175 -0.00414 -0.00239 1.76243 A17 2.03855 0.00101 0.00087 -0.00043 0.00044 2.03899 A18 2.04212 0.00060 -0.00077 0.00614 0.00537 2.04749 A19 2.18057 -0.00091 0.00125 -0.00363 -0.00239 2.17819 A20 2.18586 -0.00496 -0.00504 0.00547 0.00043 2.18629 A21 2.08536 0.00045 -0.00086 0.00170 0.00084 2.08620 A22 1.91341 0.00201 0.00199 0.00388 0.00586 1.91928 A23 1.93407 -0.00019 0.00036 0.00102 0.00138 1.93545 A24 1.94370 0.00038 -0.00008 0.00210 0.00203 1.94572 A25 1.93830 -0.00021 -0.00184 0.00963 0.00779 1.94609 A26 1.82501 0.00432 -0.00031 0.03566 0.03536 1.86037 A27 1.89145 0.00080 -0.00103 0.01132 0.01029 1.90174 A28 1.92447 0.00031 -0.00197 0.01057 0.00737 1.93184 A29 2.07446 0.00357 0.00171 -0.00699 -0.00528 2.06918 A30 2.09117 -0.00254 -0.00132 0.00569 0.00437 2.09554 A31 2.10810 -0.00102 -0.00023 0.00018 -0.00006 2.10804 A32 2.24661 0.00033 0.00004 0.00044 0.00048 2.24709 A33 2.00939 -0.00019 -0.00033 0.00081 0.00048 2.00987 A34 2.02699 -0.00013 0.00027 -0.00122 -0.00095 2.02604 A35 1.88952 0.00010 -0.00007 0.00361 0.00354 1.89306 A36 1.91471 -0.00040 -0.00107 0.00161 0.00054 1.91524 A37 1.90855 0.00006 0.00053 -0.00328 -0.00274 1.90580 A38 1.91494 0.00041 0.00050 -0.00086 -0.00036 1.91458 A39 1.91730 -0.00010 0.00038 -0.00372 -0.00334 1.91395 A40 1.91858 -0.00007 -0.00027 0.00264 0.00236 1.92094 A41 1.89763 -0.00036 -0.00147 0.01331 0.01205 1.90968 A42 1.88079 -0.00001 -0.00147 0.01008 0.00824 1.88903 A43 1.92343 0.00041 0.00216 -0.01064 -0.00838 1.91505 A44 2.03778 0.00128 0.00198 -0.01456 -0.01247 2.02531 A45 1.84948 -0.00092 0.00089 -0.00793 -0.00711 1.84237 A46 1.87350 -0.00041 -0.00189 0.00866 0.00679 1.88029 A47 1.91490 0.00033 0.00144 -0.00558 -0.00382 1.91108 A48 1.83987 0.00049 -0.00366 0.02461 0.02028 1.86015 A49 1.93207 -0.00066 -0.00080 -0.00005 -0.00069 1.93138 A50 1.97264 -0.00063 0.00134 -0.01161 -0.00990 1.96275 A51 1.90522 0.00054 0.00047 0.00107 0.00133 1.90655 A52 1.89862 -0.00012 0.00105 -0.00790 -0.00686 1.89176 A53 1.90647 -0.00197 -0.00211 -0.01327 -0.01543 1.89104 A54 1.91126 0.00164 -0.00017 0.02808 0.02800 1.93926 A55 1.92688 -0.00041 0.00015 -0.00186 -0.00203 1.92484 A56 1.79776 0.00063 0.00092 0.00022 0.00090 1.79866 A57 1.94329 0.00045 0.00236 -0.01257 -0.01014 1.93315 A58 1.97364 -0.00033 -0.00119 -0.00048 -0.00164 1.97199 A59 1.90165 -0.00106 -0.00181 0.00340 0.00185 1.90351 A60 1.94739 0.00156 0.00476 0.00130 0.00625 1.95364 A61 1.94943 0.00019 0.00003 0.00196 0.00189 1.95132 A62 1.79011 -0.00084 -0.00006 0.00298 0.00224 1.79235 A63 1.93975 0.00067 -0.00317 0.00764 0.00457 1.94433 A64 1.92946 -0.00059 0.00009 -0.01680 -0.01650 1.91296 A65 2.14860 0.00068 0.00002 -0.00034 -0.00038 2.14821 A66 2.14074 -0.00089 -0.00013 0.00057 0.00038 2.14112 A67 1.99305 0.00027 0.00027 -0.00138 -0.00119 1.99186 A68 2.10112 0.00017 0.00006 0.00041 0.00048 2.10160 A69 2.21691 0.00019 -0.00006 0.00001 -0.00004 2.21687 A70 1.96515 -0.00036 -0.00001 -0.00042 -0.00044 1.96472 A71 2.15560 0.00086 0.00024 -0.00036 -0.00013 2.15547 A72 1.99679 -0.00020 0.00062 -0.00330 -0.00267 1.99412 A73 2.13075 -0.00066 -0.00086 0.00366 0.00281 2.13355 A74 2.09569 -0.00004 -0.00007 0.00004 -0.00005 2.09564 A75 2.06704 -0.00007 0.00018 -0.00177 -0.00158 2.06546 A76 2.12046 0.00011 -0.00012 0.00173 0.00162 2.12208 D1 -2.39273 -0.00077 -0.01973 -0.00238 -0.02208 -2.41481 D2 2.01126 0.00233 -0.01590 -0.00953 -0.02546 1.98579 D3 -0.27435 0.00062 -0.01881 -0.00184 -0.02065 -0.29500 D4 -2.53242 -0.00021 0.00041 0.05993 0.06033 -2.47209 D5 -0.69286 0.00053 -0.00088 0.07166 0.07077 -0.62209 D6 1.60058 -0.00135 -0.00166 0.06061 0.05896 1.65953 D7 2.69189 -0.00026 0.00752 -0.00971 -0.00219 2.68970 D8 0.89161 -0.00181 0.00937 -0.02548 -0.01609 0.87552 D9 -1.34149 0.00089 0.01095 -0.01602 -0.00508 -1.34658 D10 -2.46397 -0.00069 0.00270 0.06135 0.06403 -2.39994 D11 -0.63258 -0.00050 0.00412 0.05638 0.06049 -0.57208 D12 1.61978 -0.00047 0.00391 0.05508 0.05900 1.67879 D13 -2.47548 -0.00044 0.00966 -0.10138 -0.09173 -2.56721 D14 1.95913 -0.00038 0.00927 -0.10355 -0.09428 1.86486 D15 -0.32773 -0.00062 0.01028 -0.10618 -0.09589 -0.42362 D16 1.46283 -0.00183 0.02437 -0.13555 -0.11118 1.35165 D17 -3.03840 -0.00167 0.02327 -0.12660 -0.10333 3.14146 D18 -0.74787 -0.00166 0.02256 -0.12391 -0.10134 -0.84922 D19 -2.13325 0.00039 -0.01500 -0.04453 -0.05953 -2.19278 D20 2.31257 0.00038 -0.01641 -0.04120 -0.05760 2.25496 D21 0.09547 0.00050 -0.01547 -0.04620 -0.06167 0.03380 D22 1.72566 -0.00170 0.01503 -0.09300 -0.07797 1.64768 D23 -2.69512 -0.00106 0.01540 -0.09282 -0.07742 -2.77254 D24 -0.45852 0.00016 0.01637 -0.08846 -0.07209 -0.53061 D25 -2.05524 0.00084 0.00004 -0.05073 -0.05069 -2.10593 D26 2.34781 0.00045 0.00140 -0.05278 -0.05138 2.29643 D27 0.11352 -0.00103 -0.00063 -0.05289 -0.05352 0.06000 D28 2.90708 0.00000 0.00341 -0.00756 -0.00415 2.90294 D29 0.81781 -0.00032 0.00346 -0.00963 -0.00616 0.81164 D30 -1.28756 -0.00002 0.00413 -0.01182 -0.00769 -1.29525 D31 -2.17395 -0.00250 -0.03331 -0.20329 -0.23635 -2.41031 D32 -0.21721 -0.00194 -0.03343 -0.19537 -0.22906 -0.44627 D33 1.96680 -0.00149 -0.03496 -0.17750 -0.21244 1.75436 D34 -2.62122 -0.00114 -0.04672 0.17972 0.13275 -2.48847 D35 1.69790 -0.00036 -0.04816 0.17351 0.12560 1.82351 D36 -0.47160 -0.00090 -0.05195 0.19310 0.14114 -0.33046 D37 -2.40220 -0.00096 -0.02171 0.09754 0.07578 -2.32642 D38 -0.17820 0.00039 -0.02118 0.09497 0.07389 -0.10431 D39 1.86096 0.00012 -0.02313 0.10533 0.08214 1.94310 D40 2.61547 -0.00086 0.01830 -0.10567 -0.08747 2.52800 D41 0.48630 -0.00058 0.01809 -0.10336 -0.08559 0.40071 D42 -1.56391 -0.00038 0.01931 -0.10800 -0.08874 -1.65264 D43 1.19559 0.00006 0.01054 -0.05375 -0.04335 1.15223 D44 -0.93574 -0.00056 0.01227 -0.06746 -0.05502 -0.99077 D45 -3.02035 -0.00014 0.01280 -0.06372 -0.05095 -3.07130 D46 -1.79985 0.00007 0.00930 -0.04519 -0.03604 -1.83589 D47 2.35201 -0.00055 0.01102 -0.05891 -0.04771 2.30430 D48 0.26740 -0.00013 0.01156 -0.05517 -0.04364 0.22376 D49 0.11622 -0.00050 -0.00180 0.01277 0.01096 0.12718 D50 -3.06729 0.00075 0.00401 -0.01733 -0.01333 -3.08061 D51 3.11019 -0.00064 -0.00063 0.00460 0.00397 3.11416 D52 -0.07331 0.00061 0.00518 -0.02550 -0.02032 -0.09363 D53 3.05187 0.00012 -0.00125 0.00526 0.00400 3.05586 D54 -0.09969 0.00016 -0.00099 0.00490 0.00390 -0.09579 D55 0.05930 -0.00026 -0.00267 0.01458 0.01191 0.07121 D56 -3.09225 -0.00022 -0.00242 0.01422 0.01181 -3.08045 D57 -3.13098 0.00074 0.00213 -0.01227 -0.01014 -3.14112 D58 0.05232 -0.00054 -0.00365 0.01771 0.01405 0.06637 D59 -0.01162 0.00066 0.00136 -0.01112 -0.00977 -0.02139 D60 -3.11151 -0.00062 -0.00442 0.01885 0.01443 -3.09709 D61 3.12847 0.00021 0.00055 0.00123 0.00178 3.13025 D62 -0.01107 0.00017 -0.00056 0.00206 0.00150 -0.00957 D63 0.00930 0.00029 0.00134 0.00005 0.00139 0.01069 D64 -3.13024 0.00025 0.00023 0.00088 0.00111 -3.12913 D65 1.22460 -0.00014 0.00543 -0.02274 -0.01710 1.20750 D66 -3.01077 0.00030 0.00263 -0.00286 -0.00043 -3.01121 D67 -0.89542 0.00012 0.00520 -0.01986 -0.01469 -0.91011 D68 -2.96946 -0.00033 0.00438 -0.01913 -0.01452 -2.98398 D69 -0.92164 0.00011 0.00159 0.00075 0.00214 -0.91950 D70 1.19371 -0.00007 0.00416 -0.01625 -0.01211 1.18160 D71 -0.85844 -0.00022 0.00460 -0.01877 -0.01394 -0.87238 D72 1.18938 0.00022 0.00180 0.00111 0.00272 1.19210 D73 -2.97845 0.00004 0.00438 -0.01589 -0.01154 -2.98999 D74 1.83333 0.00145 0.01448 -0.01819 -0.00379 1.82954 D75 -0.19702 0.00011 0.01513 -0.04469 -0.02953 -0.22654 D76 -2.31726 -0.00010 0.01477 -0.03784 -0.02300 -2.34025 D77 -2.30977 0.00187 0.01274 -0.00272 0.00992 -2.29985 D78 1.94307 0.00053 0.01339 -0.02922 -0.01581 1.92726 D79 -0.17717 0.00032 0.01304 -0.02237 -0.00928 -0.18645 D80 -0.23808 0.00119 0.01372 -0.01566 -0.00201 -0.24009 D81 -2.26843 -0.00015 0.01437 -0.04216 -0.02774 -2.29617 D82 1.89452 -0.00036 0.01402 -0.03532 -0.02121 1.87330 D83 -2.65069 0.00019 -0.01213 0.06675 0.05474 -2.59595 D84 -0.58499 0.00108 -0.00751 0.07125 0.06388 -0.52111 D85 1.47710 0.00023 -0.00887 0.05683 0.04798 1.52508 D86 1.54107 -0.00018 -0.01226 0.06415 0.05194 1.59301 D87 -2.67641 0.00071 -0.00764 0.06865 0.06108 -2.61534 D88 -0.61432 -0.00014 -0.00901 0.05423 0.04517 -0.56915 D89 -0.57801 -0.00037 -0.01450 0.07600 0.06141 -0.51660 D90 1.48769 0.00052 -0.00988 0.08050 0.07055 1.55824 D91 -2.73340 -0.00033 -0.01124 0.06608 0.05465 -2.67876 D92 0.46846 -0.00048 -0.00187 -0.00961 -0.01149 0.45697 D93 -1.56469 0.00053 -0.00187 -0.01579 -0.01773 -1.58241 D94 2.64914 0.00048 0.00180 -0.01860 -0.01674 2.63241 D95 2.49539 -0.00171 -0.00390 -0.01258 -0.01654 2.47885 D96 0.46224 -0.00070 -0.00390 -0.01876 -0.02278 0.43946 D97 -1.60711 -0.00075 -0.00023 -0.02158 -0.02179 -1.62890 D98 -1.68827 -0.00094 -0.00110 -0.02782 -0.02900 -1.71727 D99 2.56177 0.00007 -0.00110 -0.03400 -0.03524 2.52653 D100 0.49241 0.00002 0.00257 -0.03682 -0.03425 0.45816 D101 3.13324 0.00017 0.00224 -0.01406 -0.01183 3.12141 D102 -0.00865 -0.00005 0.00076 -0.00989 -0.00913 -0.01778 D103 -0.01057 0.00022 0.00344 -0.01496 -0.01153 -0.02210 D104 3.13073 -0.00000 0.00196 -0.01079 -0.00883 3.12190 D105 -0.01360 -0.00020 -0.00200 0.00740 0.00539 -0.00821 D106 3.12829 0.00003 -0.00048 0.00309 0.00261 3.13090 D107 3.13869 -0.00025 -0.00228 0.00782 0.00553 -3.13896 D108 -0.00259 -0.00002 -0.00076 0.00351 0.00275 0.00015 Item Value Threshold Converged? Maximum Force 0.004957 0.002500 NO RMS Force 0.001007 0.001667 YES Maximum Displacement 0.745401 0.010000 NO RMS Displacement 0.144604 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.885936 0.000000 3 P 2.901002 5.520636 0.000000 4 O 1.603850 1.652551 3.959951 0.000000 5 O 1.647191 3.970928 1.619389 2.487786 0.000000 6 O 3.897446 1.588852 6.361647 2.466889 4.942684 7 O 1.589501 3.784188 3.123537 2.492370 2.566858 8 O 3.063319 1.605475 5.960464 2.559899 4.552652 9 O 3.927932 6.417740 1.596565 5.020180 2.541020 10 O 3.931969 6.110004 1.595329 4.499371 2.517533 11 O 8.999050 6.979175 10.787251 7.526114 9.660381 12 O 7.922973 5.576776 9.753294 6.325671 8.432045 13 O 6.498160 4.439812 8.779917 5.180241 7.551856 14 O 1.475278 3.207356 3.726112 2.605438 2.605073 15 O 3.725000 1.472226 6.049940 2.612718 4.430799 16 O 3.137897 5.963862 1.487319 4.438277 2.582816 17 O 8.534270 5.927000 11.126702 7.223410 9.710042 18 O 11.183136 9.182021 13.845654 10.288943 12.644349 19 N 8.612973 6.494829 11.005373 7.400120 9.796807 20 N 9.667140 7.374875 12.330734 8.575456 11.023058 21 C 5.268540 2.624499 7.674029 3.777993 6.211061 22 C 7.897414 5.830734 10.096285 6.572253 8.910739 23 C 6.186388 3.893765 8.360321 4.686385 7.038397 24 C 8.555684 6.272929 10.646759 7.082509 9.395841 25 C 7.601114 5.125459 9.731239 6.055586 8.374110 26 C 8.804295 6.423730 11.381731 7.586228 10.055205 27 C 10.310795 8.273148 12.918394 9.335220 11.714753 28 C 9.220038 7.392792 11.546197 8.152728 10.456807 29 C 10.023861 8.212819 12.456875 9.059588 11.364611 30 H 2.138552 4.696756 2.675408 3.332937 2.651289 31 H 2.960085 2.155360 5.784021 2.873035 4.407528 32 H 4.364995 6.561168 2.150396 4.917901 3.183070 33 H 4.105304 6.699423 2.152088 5.392401 3.007314 34 H 8.942076 6.898786 10.614432 7.416617 9.469568 35 H 8.551509 6.074527 10.415061 6.949738 9.042187 36 H 10.013265 7.610096 12.756199 8.934861 11.388573 37 H 5.474520 2.788107 7.713992 3.930012 6.200247 38 H 5.738664 2.985644 8.346674 4.389260 6.853353 39 H 8.181821 6.415640 10.185493 6.924521 9.131079 40 H 5.958772 4.026723 7.828337 4.446928 6.607542 41 H 9.479938 7.068895 11.663504 8.010813 10.372191 42 H 7.891369 5.204284 10.196032 6.373548 8.754070 43 H 9.190390 7.597236 11.325516 8.152658 10.344589 44 H 10.633231 9.021757 12.987630 9.763774 11.985019 6 7 8 9 10 6 O 0.000000 7 O 4.285287 0.000000 8 O 2.481503 3.701559 0.000000 9 O 7.478490 4.505437 6.856435 0.000000 10 O 6.692103 4.018958 6.853048 2.462589 0.000000 11 O 5.460586 8.909729 7.782577 12.059410 10.462305 12 O 4.390445 8.299251 6.699665 10.782658 9.484962 13 O 2.890504 6.377106 4.821035 10.075507 8.890617 14 O 4.529422 2.636988 2.864276 4.308084 5.028412 15 O 2.628727 4.948886 2.637983 6.648722 6.583051 16 O 6.696859 2.704971 6.064952 2.627611 2.633368 17 O 4.779494 8.721489 6.038644 12.238360 11.406490 18 O 8.132134 10.900706 8.588580 15.096870 14.343440 19 N 5.064395 8.383355 6.535567 12.321030 11.175785 20 N 6.250463 9.582017 7.060383 13.535523 12.731246 21 C 1.447754 5.732032 3.484618 8.717405 7.893634 22 C 4.282802 7.702239 6.192726 11.419528 10.110079 23 C 2.401548 6.353562 4.706540 9.543074 8.367276 24 C 4.779970 8.565967 6.920353 11.879842 10.523225 25 C 3.783502 7.865785 5.965894 10.842663 9.654556 26 C 5.176500 8.777116 6.362740 12.590795 11.673787 27 C 7.118778 10.027449 7.819992 14.196987 13.334504 28 C 5.980591 8.772735 7.253868 12.936398 11.738112 29 C 6.919618 9.559947 7.854269 13.827690 12.766114 30 H 5.264672 0.987424 4.568107 4.039915 3.705137 31 H 3.359665 3.817000 0.975293 6.498500 6.842805 32 H 6.969653 4.093009 7.239667 3.199953 0.971218 33 H 7.854659 4.664033 6.928970 0.972347 3.317596 34 H 5.468383 8.980628 7.873802 11.814880 10.208907 35 H 5.025732 9.046046 7.193179 11.357451 10.168248 36 H 6.630312 10.053676 7.242036 13.884177 13.223286 37 H 2.088714 6.171760 3.949194 8.617411 7.854510 38 H 2.082320 6.209677 3.397719 9.351253 8.719011 39 H 4.836655 7.799624 6.785392 11.585547 10.101019 40 H 2.580223 6.057708 5.048344 9.047647 7.658253 41 H 5.634401 9.527086 7.622312 12.870538 11.579983 42 H 4.036398 8.281115 5.913909 11.229277 10.245603 43 H 6.126742 8.604074 7.545517 12.776159 11.416539 44 H 7.742095 10.034996 8.585827 14.399307 13.300555 11 12 13 14 15 11 O 0.000000 12 O 2.666198 0.000000 13 O 3.236618 3.557771 0.000000 14 O 9.913533 8.700310 7.198251 0.000000 15 O 7.468050 5.591835 5.298303 3.789590 0.000000 16 O 11.124862 10.380310 8.909476 3.850671 6.754318 17 O 4.315254 4.240996 3.009558 8.829629 6.287757 18 O 7.464683 8.516204 6.076902 11.302715 9.928105 19 N 3.580829 4.784329 2.353905 9.150839 7.273009 20 N 5.613736 6.307685 4.181510 9.874702 7.989323 21 C 4.592684 3.245670 2.397176 5.791178 3.048459 22 C 2.401566 3.628324 1.419195 8.614450 6.591662 23 C 3.128985 2.418630 1.423129 6.926938 4.457086 24 C 1.409374 2.476434 2.407591 9.298078 6.734934 25 C 2.446739 1.431243 2.374415 8.276237 5.368901 26 C 4.377404 4.953270 2.959991 9.144904 7.013118 27 C 6.283413 7.386919 4.907693 10.543168 9.046919 28 C 4.422765 6.026289 3.313387 9.772169 8.326104 29 C 5.677774 7.184007 4.457294 10.432130 9.139599 30 H 9.789991 9.215255 7.320076 2.990633 5.770380 31 H 8.722740 7.513144 5.791314 2.303396 2.817937 32 H 10.444491 9.705592 8.939910 5.550807 7.189288 33 H 12.656949 11.391859 10.490796 4.188250 6.949585 34 H 0.978710 2.037966 3.689849 9.880677 7.232745 35 H 3.294561 0.969090 4.301200 9.233287 5.884832 36 H 6.302034 6.688293 4.861354 10.093914 8.084016 37 H 4.921855 2.985980 3.337381 5.972094 2.681492 38 H 5.013013 3.823278 2.574789 6.027182 3.349270 39 H 2.363740 4.196821 2.065086 9.022514 7.293441 40 H 3.097870 2.448946 2.084227 6.896421 4.626337 41 H 2.063574 3.084493 3.235660 10.131718 7.440169 42 H 3.321482 2.095268 2.870521 8.387373 5.283265 43 H 4.247736 6.151119 3.437143 9.878447 8.619257 44 H 6.440004 8.131846 5.314427 11.056512 10.029336 16 17 18 19 20 16 O 0.000000 17 O 11.329183 0.000000 18 O 13.591213 4.568380 0.000000 19 N 11.000595 2.308609 4.058506 0.000000 20 N 12.279365 2.283472 2.286374 2.333728 0.000000 21 C 8.103644 3.658871 7.566832 4.361756 5.474405 22 C 10.207675 2.785329 5.520223 1.464528 3.684324 23 C 8.724466 3.355764 7.194573 3.464777 5.102524 24 C 10.953659 2.910195 6.401908 2.558158 4.383393 25 C 10.186275 2.906342 7.134869 3.449451 4.924745 26 C 11.437800 1.222201 3.590641 1.401904 1.378732 27 C 12.719686 3.617934 1.218472 2.843226 1.413767 28 C 11.377413 3.550586 3.575300 1.383431 2.676795 29 C 12.199964 4.069798 2.394706 2.406888 2.386027 30 H 1.870693 9.697972 11.744879 9.300650 10.503112 31 H 5.895658 6.862605 9.311281 7.467003 7.854327 32 H 2.667518 11.598675 14.353318 11.173276 12.819472 33 H 2.719050 12.563514 15.244106 12.676478 13.766992 34 H 11.077798 4.737872 8.270433 4.378416 6.306810 35 H 11.106352 4.377610 8.772735 5.277399 6.532500 36 H 12.746232 2.472447 2.480625 3.241409 1.014560 37 H 8.331784 4.236818 8.431380 5.221645 6.261380 38 H 8.687156 2.980813 6.801223 4.051716 4.723975 39 H 10.221607 3.835040 5.921062 2.051001 4.384025 40 H 8.249265 4.413667 8.101765 4.224241 6.081004 41 H 11.965439 2.668033 5.975966 2.607602 3.996115 42 H 10.660474 2.273296 6.779985 3.553315 4.502068 43 H 11.116832 4.383560 4.510488 2.079311 3.758440 44 H 12.626425 5.151829 2.702064 3.389089 3.376813 21 22 23 24 25 21 C 0.000000 22 C 3.575896 0.000000 23 C 1.511674 2.338019 0.000000 24 C 3.736102 1.550829 2.415737 0.000000 25 C 2.534700 2.432238 1.537498 1.555829 0.000000 26 C 4.288081 2.464344 3.775196 3.082885 3.558617 27 C 6.527867 4.304609 6.045936 5.231680 6.005089 28 C 5.510017 2.467548 4.605867 3.696708 4.749025 29 C 6.468817 3.728448 5.748383 4.864229 5.852509 30 H 6.709896 8.621728 7.310277 9.500643 8.822390 31 H 4.331061 7.158611 5.624242 7.854180 6.841009 32 H 8.194465 10.102893 8.525365 10.584766 9.841986 33 H 9.127775 11.862173 10.030356 12.397222 11.360992 34 H 4.549545 3.137082 3.187793 1.931822 2.364167 35 H 3.764029 4.290176 3.181511 3.000114 1.972046 36 H 5.784915 4.484201 5.614118 4.999621 5.343467 37 H 1.094078 4.362795 2.144077 4.171391 2.719419 38 H 1.094567 3.632330 2.143985 3.910262 2.843562 39 H 4.355295 1.095795 3.014592 2.154301 3.238091 40 H 2.143582 2.897986 1.101266 2.883512 2.155232 41 H 4.476995 2.193401 3.336102 1.095912 2.225612 42 H 2.627586 2.944903 2.183972 2.177500 1.088385 43 H 5.798641 2.580067 4.739404 3.849838 5.003825 44 H 7.407535 4.592625 6.658670 5.770656 6.832093 26 27 28 29 30 26 C 0.000000 27 C 2.517872 0.000000 28 C 2.421632 2.429296 0.000000 29 C 2.847664 1.454585 1.348853 0.000000 30 H 9.726155 10.895584 9.627836 10.393000 0.000000 31 H 7.224218 8.611753 8.172596 8.712237 4.553472 32 H 11.775090 13.336232 11.639232 12.673327 3.699040 33 H 12.894233 14.399169 13.256957 14.076587 4.115278 34 H 5.014516 7.095721 5.329011 6.578274 9.854974 35 H 5.237593 7.700381 6.573387 7.646753 9.969487 36 H 2.029656 2.071081 3.691320 3.305988 10.982716 37 H 5.053894 7.409054 6.447116 7.419352 7.118296 38 H 3.672634 5.846298 5.214069 5.995712 7.193793 39 H 3.334973 4.713309 2.468446 3.817036 8.663376 40 H 4.751949 6.924623 5.223753 6.457834 6.965473 41 H 2.845893 4.881684 3.719371 4.696702 10.474634 42 H 3.224590 5.739426 4.931485 5.854842 9.258468 43 H 3.360246 3.434085 1.084761 2.134803 9.413458 44 H 3.929675 2.186687 2.125961 1.082200 10.813029 31 32 33 34 35 31 H 0.000000 32 H 7.305802 0.000000 33 H 6.461811 3.950332 0.000000 34 H 8.778172 10.242572 12.456357 0.000000 35 H 7.956063 10.447992 11.958308 2.637945 0.000000 36 H 7.962247 13.373450 14.082188 6.909459 6.789398 37 H 4.652978 8.250338 9.075238 4.664031 3.331324 38 H 4.216788 9.035589 9.672537 5.091698 4.185096 39 H 7.760562 9.991156 12.056795 3.221924 4.948006 40 H 5.939867 7.768207 9.613850 2.998359 3.359341 41 H 8.536155 11.660835 13.365618 2.562866 3.309698 42 H 6.735119 10.502214 11.690210 3.277161 2.175577 43 H 8.484537 11.237130 13.135062 5.189021 6.803185 44 H 9.425947 13.143120 14.627271 7.377520 8.632804 36 37 38 39 40 36 H 0.000000 37 H 6.475754 0.000000 38 H 4.912036 1.793510 0.000000 39 H 5.281767 5.146260 4.556908 0.000000 40 H 6.655403 2.522233 3.048381 3.233648 0.000000 41 H 4.524168 4.859998 4.440519 2.818428 3.929726 42 H 4.732020 2.726531 2.553774 3.925361 3.036762 43 H 4.772495 6.740098 5.691690 2.106643 5.142940 44 H 4.218744 8.388969 6.972109 4.482421 7.287220 41 42 43 44 41 H 0.000000 42 H 2.394030 0.000000 43 H 4.057131 5.399977 0.000000 44 H 5.627638 6.898608 2.494432 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.806984 -0.892633 0.226668 2 15 0 1.336857 -0.104587 1.493980 3 15 0 6.292135 0.051371 -0.934665 4 8 0 2.569603 0.110316 0.414593 5 8 0 5.032157 0.197454 0.072081 6 8 0 0.115559 0.310715 0.566399 7 8 0 3.575062 -1.458775 -1.240374 8 8 0 1.172518 -1.700041 1.565176 9 8 0 7.572337 0.203967 0.007045 10 8 0 6.308392 1.451682 -1.698826 11 8 0 -4.002169 3.219244 -1.531880 12 8 0 -2.581539 3.773923 0.655070 13 8 0 -2.473907 0.488411 -0.705650 14 8 0 4.023118 -1.849246 1.328767 15 8 0 1.533773 0.625336 2.757263 16 8 0 6.213604 -1.179111 -1.766448 17 8 0 -4.585510 0.112377 1.405551 18 8 0 -7.083066 -3.419527 -0.063451 19 7 0 -4.709504 -0.228891 -0.874326 20 7 0 -5.823585 -1.636675 0.616732 21 6 0 -1.036022 0.963551 1.152624 22 6 0 -3.769432 0.859593 -1.150567 23 6 0 -1.876100 1.544249 0.038077 24 6 0 -4.120100 2.236335 -0.528727 25 6 0 -3.027462 2.416970 0.564029 26 6 0 -4.987566 -0.551397 0.461342 27 6 0 -6.361806 -2.488245 -0.375176 28 6 0 -5.162011 -1.032335 -1.905633 29 6 0 -5.950663 -2.110458 -1.718328 30 1 0 4.435530 -1.744549 -1.631443 31 1 0 1.872596 -2.097590 2.115668 32 1 0 6.209064 1.335043 -2.657885 33 1 0 7.905167 -0.661881 0.298574 34 1 0 -3.562922 3.989701 -1.117959 35 1 0 -2.968665 4.180266 1.445105 36 1 0 -6.067763 -1.859138 1.576013 37 1 0 -0.706179 1.764208 1.821323 38 1 0 -1.622494 0.226456 1.710134 39 1 0 -3.766910 0.976405 -2.240115 40 1 0 -1.238668 2.164505 -0.611345 41 1 0 -5.137031 2.230419 -0.120267 42 1 0 -3.400747 2.049273 1.517988 43 1 0 -4.836531 -0.717612 -2.891391 44 1 0 -6.294930 -2.712171 -2.549339 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2617516 0.0486941 0.0462149 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3622.5575078414 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.16427227 A.U. after 13 cycles Convg = 0.3505D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005085257 RMS 0.001149719 Step number 22 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.86D-01 RLast= 6.54D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00199 0.00246 0.00293 0.00549 0.01028 Eigenvalues --- 0.01212 0.01934 0.02030 0.02383 0.02507 Eigenvalues --- 0.02520 0.02600 0.02644 0.02671 0.02793 Eigenvalues --- 0.02805 0.02850 0.03315 0.03676 0.04367 Eigenvalues --- 0.04446 0.04843 0.05250 0.05282 0.05298 Eigenvalues --- 0.05412 0.05456 0.05476 0.05496 0.05548 Eigenvalues --- 0.05656 0.05828 0.05919 0.06038 0.06266 Eigenvalues --- 0.06453 0.07418 0.07654 0.08671 0.10380 Eigenvalues --- 0.11541 0.13476 0.13679 0.13844 0.14366 Eigenvalues --- 0.14699 0.14883 0.14941 0.15410 0.15444 Eigenvalues --- 0.15830 0.15963 0.16000 0.16003 0.16008 Eigenvalues --- 0.16042 0.16178 0.16479 0.16664 0.17034 Eigenvalues --- 0.17483 0.17746 0.18306 0.19618 0.21080 Eigenvalues --- 0.21455 0.21700 0.21774 0.21930 0.22217 Eigenvalues --- 0.22371 0.22586 0.22992 0.23399 0.23506 Eigenvalues --- 0.24512 0.24707 0.25019 0.25282 0.25728 Eigenvalues --- 0.27421 0.28030 0.31764 0.33326 0.33658 Eigenvalues --- 0.33887 0.34289 0.34330 0.34757 0.35274 Eigenvalues --- 0.36600 0.38090 0.39385 0.40841 0.42750 Eigenvalues --- 0.44706 0.48467 0.48502 0.49864 0.50424 Eigenvalues --- 0.51294 0.51405 0.51737 0.54530 0.56459 Eigenvalues --- 0.60399 0.61035 0.62158 0.64883 0.76948 Eigenvalues --- 0.77091 0.77216 0.78731 0.91776 0.92075 Eigenvalues --- 0.93487 0.94358 0.95069 0.95439 0.96766 Eigenvalues --- 0.97673 0.98659 0.99861 1.00021 1.00076 Eigenvalues --- 1.029491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.944 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.76934 0.23066 Cosine: 0.944 > 0.500 Length: 1.060 GDIIS step was calculated using 2 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.14488311 RMS(Int)= 0.00347073 Iteration 2 RMS(Cart)= 0.00975874 RMS(Int)= 0.00007248 Iteration 3 RMS(Cart)= 0.00003749 RMS(Int)= 0.00007029 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007029 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03084 0.00074 0.00027 0.00018 0.00045 3.03128 R2 3.11274 0.00079 0.00083 0.00144 0.00227 3.11501 R3 3.00372 0.00151 0.00099 -0.00204 -0.00105 3.00267 R4 2.78787 0.00213 -0.00031 0.00355 0.00323 2.79111 R5 3.12287 0.00299 -0.00017 0.00713 0.00696 3.12983 R6 3.00249 0.00088 0.00062 -0.00047 0.00015 3.00265 R7 3.03391 -0.00022 0.00044 -0.00259 -0.00215 3.03176 R8 2.78210 0.00125 0.00024 0.00074 0.00098 2.78308 R9 3.06020 0.00077 -0.00062 0.00021 -0.00041 3.05979 R10 3.01707 0.00004 0.00062 -0.00268 -0.00206 3.01501 R11 3.01473 0.00037 0.00146 -0.00312 -0.00167 3.01307 R12 2.81063 0.00113 0.00018 0.00222 0.00240 2.81302 R13 2.73586 0.00097 0.00018 0.00129 0.00147 2.73733 R14 1.86596 0.00154 -0.00030 0.00546 0.00516 1.87112 R15 1.84304 0.00172 -0.00041 0.00385 0.00344 1.84648 R16 1.83747 0.00024 -0.00028 0.00132 0.00104 1.83851 R17 1.83534 0.00028 -0.00003 0.00068 0.00065 1.83599 R18 2.66333 0.00087 0.00269 -0.00703 -0.00435 2.65898 R19 1.84949 -0.00245 0.00064 -0.00490 -0.00426 1.84523 R20 2.70466 -0.00276 -0.00018 -0.00279 -0.00297 2.70169 R21 1.83132 -0.00066 0.00052 -0.00242 -0.00190 1.82941 R22 2.68189 -0.00104 0.00256 -0.01223 -0.00951 2.67238 R23 2.68932 0.00313 0.00104 0.00248 0.00360 2.69293 R24 2.30962 0.00051 0.00030 -0.00059 -0.00029 2.30934 R25 2.30258 0.00042 0.00020 -0.00038 -0.00018 2.30240 R26 2.76756 0.00356 -0.00112 0.00713 0.00600 2.77356 R27 2.64922 0.00030 -0.00028 -0.00028 -0.00056 2.64865 R28 2.61430 0.00019 -0.00019 0.00111 0.00092 2.61523 R29 2.60543 0.00047 -0.00002 0.00091 0.00090 2.60633 R30 2.67163 0.00001 -0.00011 0.00080 0.00070 2.67233 R31 1.91724 -0.00025 -0.00028 0.00062 0.00034 1.91758 R32 2.85665 0.00105 -0.00058 0.00563 0.00505 2.86170 R33 2.06751 -0.00002 -0.00017 0.00027 0.00010 2.06761 R34 2.06843 -0.00021 0.00000 -0.00086 -0.00086 2.06757 R35 2.93064 -0.00112 0.00029 -0.00809 -0.00776 2.92288 R36 2.07075 -0.00064 -0.00047 -0.00010 -0.00056 2.07019 R37 2.90545 -0.00024 -0.00050 0.00179 0.00116 2.90661 R38 2.08109 -0.00113 -0.00019 -0.00236 -0.00255 2.07854 R39 2.94009 -0.00447 -0.00193 -0.00587 -0.00793 2.93216 R40 2.07097 0.00070 -0.00082 0.00594 0.00512 2.07609 R41 2.05675 0.00079 0.00049 0.00211 0.00260 2.05935 R42 2.74877 -0.00008 -0.00039 0.00212 0.00172 2.75049 R43 2.54896 0.00037 0.00020 -0.00012 0.00008 2.54904 R44 2.04990 -0.00019 -0.00029 0.00059 0.00030 2.05020 R45 2.04506 -0.00041 -0.00034 0.00048 0.00014 2.04520 A1 1.74264 0.00030 -0.00260 0.00897 0.00641 1.74905 A2 1.79087 -0.00050 -0.00154 0.00872 0.00719 1.79806 A3 2.01638 -0.00015 0.00074 0.00036 0.00107 2.01745 A4 1.83135 -0.00092 0.00032 -0.01902 -0.01870 1.81265 A5 1.97171 -0.00079 0.00085 -0.00209 -0.00127 1.97045 A6 2.07135 0.00180 0.00141 0.00321 0.00455 2.07590 A7 1.72955 -0.00139 -0.00200 -0.00410 -0.00611 1.72344 A8 1.80756 0.00021 -0.00035 0.00001 -0.00033 1.80722 A9 1.97819 0.00045 0.00231 -0.00075 0.00154 1.97973 A10 1.77926 0.00138 0.00140 0.00275 0.00415 1.78342 A11 2.06482 -0.00077 -0.00086 -0.00327 -0.00414 2.06068 A12 2.05821 0.00004 -0.00072 0.00454 0.00382 2.06202 A13 1.82200 -0.00100 -0.00025 0.00420 0.00395 1.82595 A14 1.79931 0.00053 -0.00022 0.00467 0.00445 1.80376 A15 1.96192 0.00005 0.00125 -0.01354 -0.01229 1.94963 A16 1.76243 0.00030 0.00055 -0.00218 -0.00164 1.76080 A17 2.03899 0.00037 -0.00010 0.00698 0.00688 2.04588 A18 2.04749 -0.00029 -0.00124 0.00109 -0.00016 2.04733 A19 2.17819 0.00021 0.00055 -0.01425 -0.01370 2.16449 A20 2.18629 0.00088 -0.00010 -0.01974 -0.01984 2.16645 A21 2.08620 0.00006 -0.00019 0.00119 0.00099 2.08720 A22 1.91928 0.00187 -0.00135 0.00962 0.00826 1.92754 A23 1.93545 0.00013 -0.00032 -0.00306 -0.00338 1.93207 A24 1.94572 0.00055 -0.00047 0.00353 0.00306 1.94878 A25 1.94609 -0.00063 -0.00180 -0.00078 -0.00258 1.94351 A26 1.86037 -0.00431 -0.00816 0.00433 -0.00382 1.85654 A27 1.90174 -0.00154 -0.00237 0.00277 0.00040 1.90214 A28 1.93184 0.00041 -0.00170 0.00886 0.00711 1.93895 A29 2.06918 0.00509 0.00122 0.00106 0.00227 2.07145 A30 2.09554 -0.00365 -0.00101 0.00088 -0.00014 2.09540 A31 2.10804 -0.00141 0.00001 -0.00124 -0.00123 2.10681 A32 2.24709 0.00015 -0.00011 0.00047 0.00037 2.24746 A33 2.00987 -0.00013 -0.00011 -0.00052 -0.00063 2.00924 A34 2.02604 -0.00002 0.00022 0.00001 0.00023 2.02627 A35 1.89306 -0.00007 -0.00082 0.00080 -0.00002 1.89304 A36 1.91524 -0.00068 -0.00012 -0.00603 -0.00615 1.90909 A37 1.90580 0.00029 0.00063 0.00167 0.00230 1.90810 A38 1.91458 0.00065 0.00008 0.00615 0.00623 1.92081 A39 1.91395 -0.00004 0.00077 -0.00257 -0.00180 1.91215 A40 1.92094 -0.00016 -0.00054 -0.00003 -0.00058 1.92036 A41 1.90968 0.00020 -0.00278 0.00846 0.00566 1.91534 A42 1.88903 -0.00181 -0.00190 0.00129 -0.00068 1.88835 A43 1.91505 0.00086 0.00193 0.00035 0.00231 1.91736 A44 2.02531 0.00244 0.00288 -0.00852 -0.00555 2.01977 A45 1.84237 -0.00124 0.00164 -0.00138 0.00023 1.84260 A46 1.88029 -0.00042 -0.00157 -0.00014 -0.00174 1.87855 A47 1.91108 0.00185 0.00088 0.00406 0.00496 1.91604 A48 1.86015 -0.00077 -0.00468 0.01191 0.00697 1.86712 A49 1.93138 -0.00131 0.00016 -0.00970 -0.00942 1.92196 A50 1.96275 -0.00033 0.00228 -0.00632 -0.00389 1.95886 A51 1.90655 0.00029 -0.00031 0.00614 0.00578 1.91233 A52 1.89176 0.00019 0.00158 -0.00648 -0.00486 1.88690 A53 1.89104 -0.00143 0.00356 -0.02961 -0.02599 1.86506 A54 1.93926 -0.00295 -0.00646 0.00430 -0.00204 1.93723 A55 1.92484 0.00225 0.00047 0.00880 0.00932 1.93416 A56 1.79866 0.00312 -0.00021 0.01506 0.01454 1.81320 A57 1.93315 -0.00002 0.00234 0.00716 0.00969 1.94284 A58 1.97199 -0.00104 0.00038 -0.00682 -0.00644 1.96555 A59 1.90351 0.00057 -0.00043 -0.00274 -0.00290 1.90061 A60 1.95364 -0.00080 -0.00144 -0.00380 -0.00518 1.94846 A61 1.95132 0.00012 -0.00044 0.00230 0.00176 1.95308 A62 1.79235 -0.00031 -0.00052 0.00635 0.00535 1.79770 A63 1.94433 0.00015 -0.00105 0.00436 0.00335 1.94768 A64 1.91296 0.00024 0.00380 -0.00615 -0.00216 1.91080 A65 2.14821 0.00077 0.00009 -0.00172 -0.00172 2.14650 A66 2.14112 -0.00138 -0.00009 0.00156 0.00139 2.14251 A67 1.99186 0.00076 0.00027 0.00137 0.00157 1.99344 A68 2.10160 0.00011 -0.00011 0.00038 0.00027 2.10187 A69 2.21687 0.00030 0.00001 0.00063 0.00064 2.21751 A70 1.96472 -0.00041 0.00010 -0.00100 -0.00091 1.96380 A71 2.15547 0.00101 0.00003 0.00141 0.00144 2.15690 A72 1.99412 0.00006 0.00062 0.00092 0.00154 1.99566 A73 2.13355 -0.00107 -0.00065 -0.00231 -0.00296 2.13060 A74 2.09564 -0.00001 0.00001 -0.00002 -0.00003 2.09561 A75 2.06546 0.00004 0.00036 -0.00090 -0.00054 2.06493 A76 2.12208 -0.00003 -0.00037 0.00093 0.00056 2.12264 D1 -2.41481 0.00067 0.00509 0.08456 0.08965 -2.32516 D2 1.98579 0.00168 0.00587 0.09981 0.10570 2.09149 D3 -0.29500 -0.00016 0.00476 0.08818 0.09294 -0.20206 D4 -2.47209 -0.00119 -0.01392 -0.08157 -0.09547 -2.56755 D5 -0.62209 -0.00187 -0.01632 -0.07423 -0.09061 -0.71271 D6 1.65953 -0.00082 -0.01360 -0.08655 -0.10011 1.55942 D7 2.68970 -0.00087 0.00051 -0.03406 -0.03360 2.65610 D8 0.87552 -0.00075 0.00371 -0.04095 -0.03721 0.83831 D9 -1.34658 -0.00021 0.00117 -0.02356 -0.02237 -1.36894 D10 -2.39994 -0.00160 -0.01477 -0.08959 -0.10436 -2.50430 D11 -0.57208 -0.00051 -0.01395 -0.08788 -0.10184 -0.67392 D12 1.67879 -0.00000 -0.01361 -0.08259 -0.09620 1.58259 D13 -2.56721 0.00014 0.02116 0.02098 0.04213 -2.52508 D14 1.86486 -0.00003 0.02175 0.02144 0.04318 1.90804 D15 -0.42362 -0.00075 0.02212 0.01523 0.03736 -0.38626 D16 1.35165 -0.00107 0.02564 -0.07127 -0.04562 1.30603 D17 3.14146 -0.00209 0.02383 -0.07482 -0.05099 3.09047 D18 -0.84922 -0.00187 0.02338 -0.07339 -0.05001 -0.89923 D19 -2.19278 0.00004 0.01373 0.07838 0.09212 -2.10065 D20 2.25496 -0.00015 0.01329 0.07789 0.09117 2.34614 D21 0.03380 -0.00019 0.01422 0.08149 0.09571 0.12951 D22 1.64768 -0.00120 0.01798 -0.03283 -0.01484 1.63284 D23 -2.77254 -0.00081 0.01786 -0.02737 -0.00951 -2.78206 D24 -0.53061 -0.00070 0.01663 -0.02317 -0.00654 -0.53715 D25 -2.10593 -0.00034 0.01169 0.04534 0.05703 -2.04890 D26 2.29643 0.00049 0.01185 0.04023 0.05209 2.34852 D27 0.06000 -0.00004 0.01234 0.03221 0.04455 0.10455 D28 2.90294 0.00001 0.00096 -0.01671 -0.01575 2.88719 D29 0.81164 -0.00035 0.00142 -0.02110 -0.01967 0.79197 D30 -1.29525 0.00009 0.00177 -0.01837 -0.01660 -1.31184 D31 -2.41031 -0.00009 0.05452 0.04953 0.10412 -2.30619 D32 -0.44627 0.00130 0.05283 0.05326 0.10605 -0.34023 D33 1.75436 -0.00054 0.04900 0.05413 0.10311 1.85746 D34 -2.48847 -0.00087 -0.03062 -0.03520 -0.06600 -2.55447 D35 1.82351 -0.00038 -0.02897 -0.03919 -0.06796 1.75555 D36 -0.33046 -0.00020 -0.03256 -0.03002 -0.06260 -0.39305 D37 -2.32642 -0.00259 -0.01748 0.02524 0.00786 -2.31855 D38 -0.10431 -0.00063 -0.01704 0.02117 0.00426 -0.10005 D39 1.94310 -0.00169 -0.01895 0.02193 0.00307 1.94617 D40 2.52800 -0.00027 0.02018 -0.05777 -0.03763 2.49037 D41 0.40071 -0.00046 0.01974 -0.05965 -0.04004 0.36067 D42 -1.65264 0.00046 0.02047 -0.05366 -0.03324 -1.68588 D43 1.15223 -0.00044 0.01000 -0.03104 -0.02106 1.13117 D44 -0.99077 0.00001 0.01269 -0.03334 -0.02064 -1.01141 D45 -3.07130 -0.00001 0.01175 -0.02713 -0.01535 -3.08666 D46 -1.83589 -0.00050 0.00831 -0.03599 -0.02771 -1.86360 D47 2.30430 -0.00005 0.01100 -0.03830 -0.02729 2.27700 D48 0.22376 -0.00007 0.01007 -0.03209 -0.02200 0.20176 D49 0.12718 -0.00109 -0.00253 -0.01271 -0.01521 0.11197 D50 -3.08061 0.00136 0.00307 0.00758 0.01066 -3.06996 D51 3.11416 -0.00123 -0.00092 -0.00752 -0.00842 3.10575 D52 -0.09363 0.00122 0.00469 0.01277 0.01745 -0.07618 D53 3.05586 0.00010 -0.00092 0.00046 -0.00046 3.05540 D54 -0.09579 0.00014 -0.00090 0.00241 0.00152 -0.09427 D55 0.07121 -0.00054 -0.00275 -0.00482 -0.00756 0.06365 D56 -3.08045 -0.00050 -0.00272 -0.00287 -0.00558 -3.08603 D57 -3.14112 0.00144 0.00234 0.00807 0.01043 -3.13069 D58 0.06637 -0.00110 -0.00324 -0.01199 -0.01524 0.05113 D59 -0.02139 0.00134 0.00225 0.00621 0.00848 -0.01291 D60 -3.09709 -0.00119 -0.00333 -0.01385 -0.01719 -3.11428 D61 3.13025 0.00036 -0.00041 0.00770 0.00729 3.13753 D62 -0.00957 0.00032 -0.00035 0.00255 0.00220 -0.00737 D63 0.01069 0.00046 -0.00032 0.00958 0.00926 0.01995 D64 -3.12913 0.00042 -0.00026 0.00443 0.00417 -3.12496 D65 1.20750 0.00018 0.00394 0.01225 0.01631 1.22381 D66 -3.01121 0.00022 0.00010 0.02586 0.02587 -2.98534 D67 -0.91011 0.00045 0.00339 0.01780 0.02117 -0.88894 D68 -2.98398 -0.00030 0.00335 0.00903 0.01249 -2.97148 D69 -0.91950 -0.00025 -0.00049 0.02264 0.02205 -0.89745 D70 1.18160 -0.00003 0.00279 0.01459 0.01736 1.19895 D71 -0.87238 -0.00011 0.00322 0.01125 0.01458 -0.85780 D72 1.19210 -0.00006 -0.00063 0.02486 0.02414 1.21623 D73 -2.98999 0.00016 0.00266 0.01680 0.01944 -2.97055 D74 1.82954 -0.00157 0.00087 0.02370 0.02454 1.85408 D75 -0.22654 0.00087 0.00681 0.02424 0.03117 -0.19538 D76 -2.34025 0.00028 0.00530 0.01994 0.02518 -2.31507 D77 -2.29985 -0.00100 -0.00229 0.02982 0.02751 -2.27233 D78 1.92726 0.00144 0.00365 0.03037 0.03414 1.96140 D79 -0.18645 0.00085 0.00214 0.02607 0.02816 -0.15829 D80 -0.24009 -0.00137 0.00046 0.02266 0.02313 -0.21696 D81 -2.29617 0.00107 0.00640 0.02321 0.02975 -2.26642 D82 1.87330 0.00048 0.00489 0.01890 0.02377 1.89707 D83 -2.59595 0.00225 -0.01263 0.07689 0.06424 -2.53171 D84 -0.52111 0.00142 -0.01473 0.07459 0.05976 -0.46135 D85 1.52508 0.00160 -0.01107 0.07294 0.06178 1.58686 D86 1.59301 0.00067 -0.01198 0.06785 0.05588 1.64889 D87 -2.61534 -0.00016 -0.01409 0.06555 0.05140 -2.56394 D88 -0.56915 0.00002 -0.01042 0.06390 0.05342 -0.51573 D89 -0.51660 0.00039 -0.01416 0.06857 0.05438 -0.46222 D90 1.55824 -0.00044 -0.01627 0.06626 0.04990 1.60814 D91 -2.67876 -0.00026 -0.01260 0.06461 0.05192 -2.62684 D92 0.45697 0.00069 0.00265 -0.03443 -0.03179 0.42518 D93 -1.58241 0.00057 0.00409 -0.03307 -0.02905 -1.61146 D94 2.63241 0.00045 0.00386 -0.03869 -0.03477 2.59764 D95 2.47885 -0.00059 0.00382 -0.05872 -0.05504 2.42381 D96 0.43946 -0.00071 0.00525 -0.05737 -0.05229 0.38717 D97 -1.62890 -0.00083 0.00503 -0.06298 -0.05801 -1.68691 D98 -1.71727 0.00079 0.00669 -0.04427 -0.03765 -1.75493 D99 2.52653 0.00067 0.00813 -0.04292 -0.03491 2.49162 D100 0.45816 0.00056 0.00790 -0.04853 -0.04063 0.41754 D101 3.12141 0.00045 0.00273 0.00111 0.00384 3.12525 D102 -0.01778 0.00004 0.00211 -0.00581 -0.00371 -0.02148 D103 -0.02210 0.00049 0.00266 0.00668 0.00933 -0.01277 D104 3.12190 0.00009 0.00204 -0.00025 0.00179 3.12369 D105 -0.00821 -0.00042 -0.00124 -0.00570 -0.00695 -0.01516 D106 3.13090 -0.00000 -0.00060 0.00145 0.00085 3.13175 D107 -3.13896 -0.00047 -0.00128 -0.00783 -0.00910 3.13513 D108 0.00015 -0.00005 -0.00063 -0.00068 -0.00130 -0.00115 Item Value Threshold Converged? Maximum Force 0.005085 0.002500 NO RMS Force 0.001150 0.001667 YES Maximum Displacement 0.639459 0.010000 NO RMS Displacement 0.146082 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.879009 0.000000 3 P 2.886836 5.507767 0.000000 4 O 1.604086 1.656234 3.989343 0.000000 5 O 1.648394 3.941509 1.619171 2.495586 0.000000 6 O 3.924754 1.588932 6.420330 2.463351 4.942313 7 O 1.588944 3.839266 3.110587 2.499278 2.548836 8 O 3.088846 1.604338 5.967568 2.561599 4.563818 9 O 3.880414 6.329136 1.595473 5.014150 2.543877 10 O 3.963889 6.188490 1.594448 4.605996 2.521111 11 O 9.063119 7.008503 10.934655 7.544784 9.684372 12 O 7.875027 5.586404 9.692505 6.272181 8.300374 13 O 6.583769 4.461060 8.932244 5.196643 7.601101 14 O 1.476989 3.180590 3.662321 2.607941 2.606402 15 O 3.672988 1.472743 5.950100 2.617611 4.335996 16 O 3.099685 5.941446 1.488588 4.434074 2.573016 17 O 8.507265 5.842076 11.122858 7.146744 9.627024 18 O 11.303001 9.168690 14.038828 10.305659 12.731297 19 N 8.715513 6.498405 11.186376 7.417092 9.861442 20 N 9.728534 7.335594 12.442540 8.556480 11.040704 21 C 5.277053 2.625988 7.691131 3.763538 6.167266 22 C 7.983777 5.841458 10.263553 6.585238 8.959460 23 C 6.204499 3.895208 8.417873 4.665339 7.007502 24 C 8.593593 6.268694 10.742445 7.070494 9.380999 25 C 7.593300 5.119906 9.734598 6.017654 8.293555 26 C 8.855022 6.389371 11.480058 7.565083 10.058491 27 C 10.431898 8.266689 13.115462 9.355485 11.801712 28 C 9.389966 7.431909 11.822687 8.214967 10.599693 29 C 10.202395 8.247163 12.740069 9.122659 11.517045 30 H 2.145699 4.743297 2.628051 3.337746 2.619718 31 H 2.924284 2.153337 5.707805 2.849994 4.371283 32 H 4.378272 6.640844 2.148116 5.003441 3.162974 33 H 4.027587 6.556757 2.153548 5.344647 3.005444 34 H 8.895713 6.863028 10.624789 7.343581 9.372342 35 H 8.524563 6.122394 10.341479 6.924601 8.913226 36 H 10.028851 7.537210 12.803508 8.882293 11.355955 37 H 5.432692 2.776895 7.655484 3.893769 6.093028 38 H 5.774426 2.996572 8.377290 4.393309 6.832709 39 H 8.302851 6.446423 10.418102 6.961900 9.226682 40 H 5.952428 4.022495 7.881459 4.409642 6.563340 41 H 9.499749 7.037849 11.734189 7.979917 10.332783 42 H 7.873140 5.185458 10.158636 6.325815 8.645132 43 H 9.398360 7.664355 11.665082 8.245276 10.534598 44 H 10.851304 9.075865 13.331196 9.852440 12.185152 6 7 8 9 10 6 O 0.000000 7 O 4.405891 0.000000 8 O 2.484850 3.786178 0.000000 9 O 7.460288 4.471511 6.784000 0.000000 10 O 6.851166 4.046146 6.938550 2.459404 0.000000 11 O 5.491800 9.095489 7.822496 12.132167 10.725142 12 O 4.396772 8.341664 6.741969 10.644959 9.509115 13 O 2.908886 6.595853 4.865229 10.144420 9.144898 14 O 4.534137 2.641499 2.876751 4.185322 5.008588 15 O 2.625987 4.954717 2.640446 6.456419 6.575601 16 O 6.760710 2.664693 6.059574 2.633272 2.633551 17 O 4.705915 8.849966 5.989824 12.112942 11.510609 18 O 8.120151 11.196457 8.610667 15.173053 14.632559 19 N 5.068023 8.647597 6.570240 12.402182 11.461271 20 N 6.217330 9.812271 7.056195 13.527203 12.945330 21 C 1.448531 5.847985 3.512423 8.643062 8.010222 22 C 4.294120 7.935088 6.228221 11.498223 10.384959 23 C 2.404346 6.486436 4.731093 9.518452 8.528447 24 C 4.781864 8.743382 6.943612 11.882102 10.728730 25 C 3.782608 7.980532 6.001635 10.751888 9.754135 26 C 5.147000 8.990032 6.364084 12.574567 11.876419 27 C 7.112515 10.322747 7.848720 14.281571 13.629491 28 C 6.014312 9.111999 7.324039 13.119822 12.114481 29 C 6.947388 9.913503 7.923290 14.012448 13.145136 30 H 5.379916 0.990155 4.663604 3.992903 3.661452 31 H 3.362235 3.809956 0.977115 6.348661 6.840863 32 H 7.142533 4.102109 7.325002 3.213019 0.971563 33 H 7.786743 4.610505 6.799738 0.972899 3.317781 34 H 5.430736 9.034299 7.851278 11.759887 10.327935 35 H 5.063841 9.107116 7.285145 11.198765 10.165152 36 H 6.570562 10.237131 7.202679 13.801158 13.374635 37 H 2.085028 6.227200 3.964894 8.464293 7.894473 38 H 2.084305 6.362365 3.448833 9.278018 8.843737 39 H 4.866114 8.065631 6.833687 11.740949 10.443564 40 H 2.578677 6.145311 5.051145 9.037531 7.820935 41 H 5.615012 9.701145 7.625469 12.834008 11.762179 42 H 4.029300 8.400988 5.961036 11.077935 10.296569 43 H 6.185405 8.978709 7.638901 13.034159 11.856346 44 H 7.785222 10.430588 8.674498 14.651202 13.736213 11 12 13 14 15 11 O 0.000000 12 O 2.642497 0.000000 13 O 3.220585 3.542961 0.000000 14 O 9.955800 8.658819 7.264421 0.000000 15 O 7.487071 5.610873 5.303210 3.713098 0.000000 16 O 11.312304 10.354593 9.099299 3.766307 6.652637 17 O 4.330145 4.319961 2.988276 8.774039 6.172930 18 O 7.431489 8.557358 6.084136 11.397617 9.876120 19 N 3.546497 4.791199 2.357149 9.227994 7.246454 20 N 5.596753 6.360828 4.180321 9.908378 7.914771 21 C 4.607779 3.273614 2.405119 5.782683 3.037344 22 C 2.373735 3.609654 1.414162 8.677389 6.579732 23 C 3.146489 2.415388 1.425036 6.930436 4.449765 24 C 1.407073 2.467295 2.399619 9.313634 6.707804 25 C 2.439647 1.429671 2.382562 8.259410 5.345911 26 C 4.364646 5.001832 2.957214 9.169011 6.946663 27 C 6.249240 7.420903 4.915513 10.639152 9.003594 28 C 4.366451 6.015790 3.329966 9.917671 8.331708 29 C 5.623661 7.187830 4.473952 10.587672 9.137514 30 H 9.979659 9.232694 7.551739 3.011680 5.754167 31 H 8.766448 7.564778 5.839498 2.260812 2.835082 32 H 10.754800 9.757845 9.231949 5.519867 7.188262 33 H 12.688896 11.220356 10.517496 4.019403 6.699428 34 H 0.976455 1.990399 3.616373 9.825679 7.205431 35 H 3.219254 0.968083 4.302685 9.220822 5.942439 36 H 6.297643 6.760867 4.852931 10.078552 7.974726 37 H 4.950320 3.033366 3.346130 5.915617 2.659726 38 H 5.003377 3.867732 2.575985 6.045824 3.338127 39 H 2.320834 4.148527 2.062136 9.118937 7.303171 40 H 3.150695 2.425092 2.078197 6.878734 4.628329 41 H 2.070186 3.089446 3.227409 10.124221 7.375276 42 H 3.308071 2.096166 2.911364 8.360505 5.224885 43 H 4.180051 6.117718 3.460399 10.061730 8.654230 44 H 6.376798 8.125054 5.335019 11.253457 10.046002 16 17 18 19 20 16 O 0.000000 17 O 11.377674 0.000000 18 O 13.857425 4.569984 0.000000 19 N 11.240481 2.307143 4.060888 0.000000 20 N 12.454255 2.284630 2.286795 2.335065 0.000000 21 C 8.143490 3.589761 7.549395 4.350120 5.441177 22 C 10.424300 2.786786 5.525483 1.467706 3.689101 23 C 8.811702 3.339409 7.202091 3.470421 5.103461 24 C 11.098774 2.930216 6.402086 2.552871 4.389654 25 C 10.234185 2.962418 7.177565 3.473906 4.971726 26 C 11.593975 1.222048 3.591587 1.401607 1.379208 27 C 12.986897 3.619265 1.218377 2.845706 1.414136 28 C 11.721341 3.549310 3.576203 1.383919 2.676589 29 C 12.556554 4.069947 2.395837 2.408285 2.386369 30 H 1.805650 9.838833 12.097041 9.595248 10.768912 31 H 5.791200 6.834614 9.355437 7.513133 7.871308 32 H 2.666489 11.753241 14.702314 11.512618 13.089210 33 H 2.731032 12.384250 15.274612 12.714214 13.708390 34 H 11.119822 4.769162 8.254529 4.338574 6.307046 35 H 11.074819 4.491931 8.836426 5.288229 6.611581 36 H 12.854877 2.473648 2.481551 3.242503 1.014741 37 H 8.296193 4.173770 8.410248 5.209596 6.227466 38 H 8.747125 2.883105 6.768287 4.020992 4.671416 39 H 10.504486 3.837427 5.924832 2.053679 4.387956 40 H 8.320119 4.405304 8.108639 4.235117 6.083665 41 H 12.095354 2.687658 5.977918 2.606847 4.003122 42 H 10.680887 2.378336 6.874479 3.619414 4.599042 43 H 11.524490 4.383514 4.510289 2.080877 3.758540 44 H 13.049467 5.152041 2.703087 3.390506 3.377155 21 22 23 24 25 21 C 0.000000 22 C 3.570346 0.000000 23 C 1.514344 2.341181 0.000000 24 C 3.722084 1.546721 2.418083 0.000000 25 C 2.534124 2.439684 1.538113 1.551631 0.000000 26 C 4.255156 2.468506 3.775698 3.088914 3.604002 27 C 6.513318 4.309970 6.054295 5.230971 6.045112 28 C 5.519270 2.470649 4.621125 3.682944 4.767454 29 C 6.475279 3.732316 5.763831 4.853024 5.879249 30 H 6.816484 8.873575 7.438781 9.683066 8.926970 31 H 4.368040 7.200054 5.652851 7.884810 6.885871 32 H 8.335943 10.426863 8.718529 10.840263 9.980861 33 H 9.004907 11.899021 9.962489 12.356522 11.230011 34 H 4.518577 3.077385 3.143173 1.925585 2.329636 35 H 3.824026 4.267817 3.194315 2.961534 1.970186 36 H 5.734245 4.488439 5.608099 5.012074 5.396473 37 H 1.094130 4.359134 2.150976 4.159892 2.714208 38 H 1.094112 3.610217 2.144678 3.877938 2.852249 39 H 4.361125 1.095496 3.019906 2.149184 3.231334 40 H 2.149142 2.909877 1.099917 2.909558 2.151154 41 H 4.437977 2.198802 3.328300 1.098622 2.219391 42 H 2.613713 2.982401 2.187944 2.173230 1.089759 43 H 5.824030 2.583835 4.760940 3.832422 5.012004 44 H 7.423651 4.596119 6.677560 5.755973 6.854755 26 27 28 29 30 26 C 0.000000 27 C 2.518855 0.000000 28 C 2.420950 2.430110 0.000000 29 C 2.847959 1.455498 1.348895 0.000000 30 H 9.964156 11.241266 10.013893 10.803061 0.000000 31 H 7.243978 8.660107 8.253011 8.795950 4.558469 32 H 12.030395 13.689769 12.073651 13.112239 3.633232 33 H 12.828698 14.438875 13.402221 14.223245 4.072461 34 H 5.012402 7.074126 5.264482 6.524838 9.899849 35 H 5.307172 7.752507 6.561866 7.655903 9.999789 36 H 2.029830 2.071699 3.691256 3.306768 11.197798 37 H 5.022081 7.391541 6.452709 7.421400 7.152865 38 H 3.618452 5.815032 5.205698 5.985850 7.343892 39 H 3.338246 4.717103 2.469512 3.818317 8.955886 40 H 4.756465 6.933243 5.241857 6.473994 7.045056 41 H 2.849964 4.883042 3.710511 4.688393 10.656155 42 H 3.317759 5.830650 4.995047 5.931351 9.366995 43 H 3.360748 3.434082 1.084918 2.133258 9.839331 44 H 3.930080 2.187227 2.126387 1.082273 11.277027 31 32 33 34 35 31 H 0.000000 32 H 7.295512 0.000000 33 H 6.250681 3.969018 0.000000 34 H 8.759955 10.399482 12.363076 0.000000 35 H 8.064094 10.472054 11.769448 2.561156 0.000000 36 H 7.946784 13.580459 13.943893 6.929740 6.898898 37 H 4.679149 8.314621 8.873809 4.657247 3.409967 38 H 4.286981 9.188310 9.548284 5.055555 4.271748 39 H 7.810463 10.385961 12.173916 3.133849 4.887009 40 H 5.939865 7.957400 9.562574 2.964191 3.345236 41 H 8.549294 11.900601 13.283697 2.602440 3.278635 42 H 6.795418 10.598047 11.498309 3.250649 2.185779 43 H 8.583815 11.736638 13.359149 5.100585 6.760010 44 H 9.528954 13.641246 14.845757 7.311428 8.627701 36 37 38 39 40 36 H 0.000000 37 H 6.424970 0.000000 38 H 4.841202 1.792816 0.000000 39 H 5.285893 5.153726 4.544968 0.000000 40 H 6.651067 2.540605 3.049737 3.249187 0.000000 41 H 4.538024 4.817745 4.378133 2.830440 3.949580 42 H 4.833679 2.679145 2.566641 3.948204 3.027720 43 H 4.772711 6.761342 5.698899 2.107717 5.168665 44 H 4.219592 8.399736 6.972485 4.482813 7.306317 41 42 43 44 41 H 0.000000 42 H 2.375586 0.000000 43 H 4.047240 5.450041 0.000000 44 H 5.616498 6.971807 2.492393 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.833895 -0.902223 0.074388 2 15 0 1.322150 -0.297810 1.345026 3 15 0 6.381237 0.148676 -0.786122 4 8 0 2.534105 0.018977 0.261549 5 8 0 5.011578 0.251144 0.071344 6 8 0 0.086130 0.192068 0.474982 7 8 0 3.737882 -1.352095 -1.446512 8 8 0 1.169315 -1.893604 1.281926 9 8 0 7.544441 0.209830 0.304177 10 8 0 6.511145 1.594141 -1.446437 11 8 0 -4.076513 3.300155 -1.306049 12 8 0 -2.485367 3.747370 0.755757 13 8 0 -2.542702 0.528730 -0.723986 14 8 0 4.040823 -1.932122 1.112650 15 8 0 1.534735 0.328217 2.661032 16 8 0 6.369567 -1.022925 -1.704332 17 8 0 -4.511308 -0.002412 1.460567 18 8 0 -7.201637 -3.338309 -0.126467 19 7 0 -4.801403 -0.137875 -0.824253 20 7 0 -5.850948 -1.648277 0.614383 21 6 0 -1.036699 0.835190 1.126052 22 6 0 -3.847035 0.949046 -1.073135 23 6 0 -1.881497 1.512329 0.067260 24 6 0 -4.138331 2.279288 -0.339683 25 6 0 -2.974102 2.406072 0.678185 26 6 0 -5.004736 -0.565753 0.494867 27 6 0 -6.478943 -2.398327 -0.406807 28 6 0 -5.348878 -0.836322 -1.886174 29 6 0 -6.155773 -1.907094 -1.738244 30 1 0 4.640531 -1.532162 -1.811491 31 1 0 1.908249 -2.330074 1.749073 32 1 0 6.475815 1.544616 -2.416094 33 1 0 7.823157 -0.679883 0.582135 34 1 0 -3.517921 4.005252 -0.926212 35 1 0 -2.856276 4.172708 1.542332 36 1 0 -6.027517 -1.954076 1.565702 37 1 0 -0.666290 1.576043 1.840933 38 1 0 -1.635292 0.080458 1.644845 39 1 0 -3.899049 1.145363 -2.149641 40 1 0 -1.241058 2.141311 -0.568379 41 1 0 -5.123728 2.260237 0.145704 42 1 0 -3.298925 2.034926 1.649944 43 1 0 -5.082048 -0.446579 -2.862877 44 1 0 -6.574013 -2.424605 -2.591809 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2736435 0.0478741 0.0452343 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3619.2315907442 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.16541741 A.U. after 13 cycles Convg = 0.4488D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009492307 RMS 0.001205254 Step number 23 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 5.00D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00189 0.00243 0.00265 0.00563 0.01013 Eigenvalues --- 0.01185 0.01631 0.02019 0.02319 0.02425 Eigenvalues --- 0.02508 0.02600 0.02634 0.02670 0.02793 Eigenvalues --- 0.02803 0.02847 0.03335 0.03669 0.04383 Eigenvalues --- 0.04418 0.04680 0.05260 0.05274 0.05294 Eigenvalues --- 0.05417 0.05455 0.05475 0.05500 0.05521 Eigenvalues --- 0.05655 0.05807 0.05865 0.06074 0.06378 Eigenvalues --- 0.06572 0.07458 0.08111 0.08521 0.11000 Eigenvalues --- 0.11551 0.13418 0.13788 0.13923 0.14418 Eigenvalues --- 0.14817 0.14887 0.15307 0.15329 0.15503 Eigenvalues --- 0.15776 0.15961 0.16000 0.16007 0.16011 Eigenvalues --- 0.16042 0.16213 0.16479 0.16637 0.17091 Eigenvalues --- 0.17494 0.17753 0.18548 0.20026 0.21089 Eigenvalues --- 0.21247 0.21726 0.21844 0.21940 0.22075 Eigenvalues --- 0.22372 0.22467 0.22883 0.23486 0.23541 Eigenvalues --- 0.24522 0.24687 0.25024 0.25303 0.26266 Eigenvalues --- 0.27848 0.28160 0.32277 0.33498 0.33650 Eigenvalues --- 0.33885 0.34294 0.34323 0.34896 0.36290 Eigenvalues --- 0.37582 0.38258 0.38440 0.41424 0.42222 Eigenvalues --- 0.44952 0.48493 0.48775 0.49976 0.50832 Eigenvalues --- 0.51304 0.51513 0.52671 0.55248 0.56815 Eigenvalues --- 0.60583 0.61036 0.62231 0.65000 0.76914 Eigenvalues --- 0.77026 0.77217 0.78769 0.91822 0.92203 Eigenvalues --- 0.93550 0.94350 0.95002 0.95591 0.97375 Eigenvalues --- 0.98154 0.98734 0.99888 0.99986 1.00076 Eigenvalues --- 1.026431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.795 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.07701 -0.07701 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.14338958 RMS(Int)= 0.00419315 Iteration 2 RMS(Cart)= 0.01234107 RMS(Int)= 0.00010454 Iteration 3 RMS(Cart)= 0.00005088 RMS(Int)= 0.00010059 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010059 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03128 -0.00109 0.00003 -0.00183 -0.00180 3.02949 R2 3.11501 0.00371 0.00018 0.00407 0.00425 3.11926 R3 3.00267 -0.00042 -0.00008 -0.00337 -0.00345 2.99922 R4 2.79111 0.00130 0.00025 0.00442 0.00467 2.79578 R5 3.12983 0.00272 0.00054 0.00931 0.00985 3.13968 R6 3.00265 0.00073 0.00001 -0.00021 -0.00019 3.00245 R7 3.03176 -0.00035 -0.00017 -0.00304 -0.00320 3.02856 R8 2.78308 0.00069 0.00008 0.00112 0.00119 2.78427 R9 3.05979 0.00250 -0.00003 0.00152 0.00148 3.06127 R10 3.01501 -0.00000 -0.00016 -0.00220 -0.00235 3.01265 R11 3.01307 0.00050 -0.00013 -0.00248 -0.00261 3.01046 R12 2.81302 0.00080 0.00018 0.00251 0.00270 2.81572 R13 2.73733 0.00072 0.00011 0.00170 0.00181 2.73914 R14 1.87112 0.00069 0.00040 0.00546 0.00586 1.87698 R15 1.84648 0.00109 0.00027 0.00491 0.00518 1.85166 R16 1.83851 -0.00016 0.00008 0.00085 0.00093 1.83944 R17 1.83599 0.00003 0.00005 0.00064 0.00069 1.83668 R18 2.65898 0.00477 -0.00033 0.00253 0.00220 2.66118 R19 1.84523 0.00021 -0.00033 -0.00300 -0.00333 1.84190 R20 2.70169 -0.00184 -0.00023 -0.00372 -0.00395 2.69773 R21 1.82941 0.00072 -0.00015 -0.00063 -0.00078 1.82864 R22 2.67238 0.00032 -0.00073 -0.00665 -0.00735 2.66503 R23 2.69293 0.00112 0.00028 0.00514 0.00536 2.69829 R24 2.30934 0.00199 -0.00002 0.00149 0.00147 2.31081 R25 2.30240 0.00048 -0.00001 0.00004 0.00003 2.30243 R26 2.77356 0.00102 0.00046 0.00943 0.00989 2.78345 R27 2.64865 -0.00093 -0.00004 -0.00140 -0.00144 2.64721 R28 2.61523 -0.00089 0.00007 -0.00108 -0.00101 2.61422 R29 2.60633 0.00001 0.00007 0.00091 0.00098 2.60730 R30 2.67233 0.00007 0.00005 0.00083 0.00089 2.67322 R31 1.91758 -0.00040 0.00003 0.00010 0.00013 1.91771 R32 2.86170 -0.00042 0.00039 0.00225 0.00264 2.86434 R33 2.06761 -0.00012 0.00001 0.00012 0.00013 2.06773 R34 2.06757 -0.00011 -0.00007 -0.00109 -0.00115 2.06642 R35 2.92288 0.00146 -0.00060 0.00066 0.00016 2.92304 R36 2.07019 -0.00087 -0.00004 -0.00250 -0.00254 2.06764 R37 2.90661 0.00028 0.00009 0.00239 0.00237 2.90898 R38 2.07854 -0.00048 -0.00020 -0.00294 -0.00313 2.07541 R39 2.93216 -0.00070 -0.00061 -0.00258 -0.00314 2.92902 R40 2.07609 -0.00124 0.00039 0.00190 0.00230 2.07839 R41 2.05935 0.00077 0.00020 0.00182 0.00202 2.06136 R42 2.75049 -0.00022 0.00013 0.00152 0.00166 2.75215 R43 2.54904 0.00046 0.00001 0.00079 0.00080 2.54984 R44 2.05020 -0.00024 0.00002 0.00030 0.00032 2.05052 R45 2.04520 -0.00045 0.00001 -0.00019 -0.00017 2.04503 A1 1.74905 -0.00139 0.00049 0.00178 0.00228 1.75132 A2 1.79806 -0.00220 0.00055 -0.00264 -0.00210 1.79597 A3 2.01745 -0.00106 0.00008 -0.01103 -0.01095 2.00650 A4 1.81265 0.00539 -0.00144 0.00919 0.00773 1.82038 A5 1.97045 -0.00080 -0.00010 -0.00076 -0.00090 1.96955 A6 2.07590 0.00027 0.00035 0.00454 0.00485 2.08075 A7 1.72344 -0.00053 -0.00047 -0.00799 -0.00847 1.71497 A8 1.80722 -0.00089 -0.00003 -0.00405 -0.00406 1.80317 A9 1.97973 0.00044 0.00012 -0.00055 -0.00046 1.97927 A10 1.78342 0.00139 0.00032 0.00886 0.00916 1.79258 A11 2.06068 -0.00037 -0.00032 -0.00364 -0.00401 2.05667 A12 2.06202 -0.00013 0.00029 0.00559 0.00588 2.06790 A13 1.82595 -0.00071 0.00030 0.00368 0.00398 1.82993 A14 1.80376 -0.00094 0.00034 -0.00101 -0.00066 1.80310 A15 1.94963 0.00306 -0.00095 0.00126 0.00030 1.94992 A16 1.76080 0.00035 -0.00013 -0.00401 -0.00413 1.75666 A17 2.04588 -0.00096 0.00053 0.00429 0.00481 2.05068 A18 2.04733 -0.00105 -0.00001 -0.00435 -0.00436 2.04297 A19 2.16449 -0.00167 -0.00106 -0.01745 -0.01850 2.14598 A20 2.16645 0.00949 -0.00153 0.01366 0.01213 2.17858 A21 2.08720 0.00018 0.00008 0.00188 0.00196 2.08915 A22 1.92754 -0.00098 0.00064 -0.00137 -0.00073 1.92681 A23 1.93207 -0.00044 -0.00026 -0.00508 -0.00534 1.92673 A24 1.94878 0.00051 0.00024 0.00526 0.00550 1.95428 A25 1.94351 -0.00024 -0.00020 -0.00134 -0.00154 1.94197 A26 1.85654 -0.00223 -0.00029 -0.01568 -0.01597 1.84057 A27 1.90214 -0.00128 0.00003 -0.00325 -0.00322 1.89891 A28 1.93895 0.00023 0.00055 0.01304 0.01283 1.95179 A29 2.07145 0.00015 0.00017 0.00118 0.00133 2.07278 A30 2.09540 -0.00033 -0.00001 0.00099 0.00095 2.09635 A31 2.10681 0.00021 -0.00009 0.00004 -0.00014 2.10667 A32 2.24746 -0.00030 0.00003 -0.00030 -0.00031 2.24715 A33 2.00924 0.00011 -0.00005 0.00001 -0.00002 2.00922 A34 2.02627 0.00019 0.00002 0.00029 0.00033 2.02660 A35 1.89304 -0.00022 -0.00000 0.00060 0.00060 1.89364 A36 1.90909 0.00004 -0.00047 -0.00538 -0.00585 1.90324 A37 1.90810 0.00010 0.00018 0.00233 0.00251 1.91061 A38 1.92081 -0.00003 0.00048 0.00518 0.00566 1.92648 A39 1.91215 0.00011 -0.00014 -0.00310 -0.00323 1.90892 A40 1.92036 -0.00001 -0.00004 0.00036 0.00032 1.92068 A41 1.91534 -0.00090 0.00044 0.00365 0.00415 1.91950 A42 1.88835 -0.00007 -0.00005 -0.00384 -0.00416 1.88419 A43 1.91736 0.00027 0.00018 0.00384 0.00411 1.92148 A44 2.01977 0.00109 -0.00043 -0.00012 -0.00037 2.01940 A45 1.84260 0.00007 0.00002 -0.00235 -0.00240 1.84020 A46 1.87855 -0.00047 -0.00013 -0.00086 -0.00101 1.87754 A47 1.91604 0.00031 0.00038 0.00442 0.00489 1.92093 A48 1.86712 -0.00088 0.00054 0.00141 0.00147 1.86859 A49 1.92196 0.00004 -0.00073 -0.00861 -0.00915 1.91281 A50 1.95886 0.00031 -0.00030 -0.00284 -0.00285 1.95601 A51 1.91233 -0.00043 0.00045 0.00275 0.00309 1.91541 A52 1.88690 0.00064 -0.00037 0.00253 0.00218 1.88908 A53 1.86506 0.00302 -0.00200 0.00616 0.00415 1.86921 A54 1.93723 -0.00200 -0.00016 -0.01146 -0.01163 1.92560 A55 1.93416 -0.00011 0.00072 0.00387 0.00445 1.93861 A56 1.81320 -0.00056 0.00112 0.00550 0.00644 1.81964 A57 1.94284 -0.00027 0.00075 0.00416 0.00506 1.94790 A58 1.96555 0.00004 -0.00050 -0.00749 -0.00793 1.95762 A59 1.90061 0.00020 -0.00022 -0.00312 -0.00308 1.89752 A60 1.94846 -0.00075 -0.00040 0.00013 -0.00022 1.94824 A61 1.95308 -0.00006 0.00014 -0.00654 -0.00651 1.94656 A62 1.79770 0.00108 0.00041 0.00622 0.00613 1.80383 A63 1.94768 -0.00094 0.00026 -0.00114 -0.00090 1.94678 A64 1.91080 0.00053 -0.00017 0.00544 0.00550 1.91630 A65 2.14650 -0.00012 -0.00013 -0.00087 -0.00107 2.14543 A66 2.14251 -0.00012 0.00011 -0.00005 -0.00001 2.14250 A67 1.99344 0.00029 0.00012 0.00168 0.00168 1.99512 A68 2.10187 -0.00005 0.00002 -0.00009 -0.00006 2.10181 A69 2.21751 0.00008 0.00005 0.00078 0.00085 2.21836 A70 1.96380 -0.00002 -0.00007 -0.00071 -0.00081 1.96299 A71 2.15690 -0.00003 0.00011 0.00083 0.00091 2.15781 A72 1.99566 0.00031 0.00012 0.00122 0.00135 1.99701 A73 2.13060 -0.00028 -0.00023 -0.00203 -0.00224 2.12836 A74 2.09561 -0.00010 -0.00000 0.00002 -0.00002 2.09559 A75 2.06493 0.00016 -0.00004 -0.00048 -0.00052 2.06441 A76 2.12264 -0.00006 0.00004 0.00042 0.00047 2.12311 D1 -2.32516 0.00357 0.00690 0.12344 0.13034 -2.19482 D2 2.09149 -0.00115 0.00814 0.11387 0.12203 2.21352 D3 -0.20206 0.00113 0.00716 0.11812 0.12526 -0.07680 D4 -2.56755 -0.00133 -0.00735 -0.08186 -0.08922 -2.65677 D5 -0.71271 -0.00270 -0.00698 -0.08173 -0.08871 -0.80141 D6 1.55942 0.00120 -0.00771 -0.06944 -0.07714 1.48228 D7 2.65610 0.00116 -0.00259 -0.02597 -0.02856 2.62754 D8 0.83831 0.00172 -0.00287 -0.02982 -0.03266 0.80565 D9 -1.36894 -0.00209 -0.00172 -0.04003 -0.04179 -1.41073 D10 -2.50430 -0.00046 -0.00804 -0.08218 -0.09022 -2.59451 D11 -0.67392 0.00066 -0.00784 -0.07608 -0.08391 -0.75783 D12 1.58259 0.00011 -0.00741 -0.07237 -0.07978 1.50280 D13 -2.52508 -0.00049 0.00324 0.00969 0.01290 -2.51217 D14 1.90804 0.00027 0.00333 0.01412 0.01745 1.92549 D15 -0.38626 -0.00052 0.00288 0.00126 0.00417 -0.38210 D16 1.30603 -0.00136 -0.00351 -0.10136 -0.10486 1.20117 D17 3.09047 -0.00175 -0.00393 -0.10837 -0.11233 2.97813 D18 -0.89923 -0.00110 -0.00385 -0.10109 -0.10490 -1.00414 D19 -2.10065 0.00040 0.00709 0.10049 0.10758 -1.99307 D20 2.34614 0.00055 0.00702 0.10399 0.11102 2.45715 D21 0.12951 0.00065 0.00737 0.10927 0.11664 0.24615 D22 1.63284 0.00033 -0.00114 -0.04964 -0.05077 1.58207 D23 -2.78206 -0.00076 -0.00073 -0.05101 -0.05174 -2.83380 D24 -0.53715 -0.00246 -0.00050 -0.05711 -0.05763 -0.59478 D25 -2.04890 -0.00099 0.00439 0.03950 0.04389 -2.00501 D26 2.34852 -0.00008 0.00401 0.03711 0.04113 2.38964 D27 0.10455 0.00157 0.00343 0.03763 0.04106 0.14561 D28 2.88719 -0.00023 -0.00121 -0.02220 -0.02342 2.86377 D29 0.79197 -0.00008 -0.00152 -0.02568 -0.02719 0.76478 D30 -1.31184 -0.00016 -0.00128 -0.02424 -0.02552 -1.33736 D31 -2.30619 -0.00011 0.00802 0.03576 0.04392 -2.26226 D32 -0.34023 -0.00010 0.00817 0.03997 0.04803 -0.29220 D33 1.85746 -0.00163 0.00794 0.02452 0.03241 1.88988 D34 -2.55447 0.00029 -0.00508 -0.01995 -0.02523 -2.57970 D35 1.75555 -0.00073 -0.00523 -0.02570 -0.03071 1.72484 D36 -0.39305 -0.00081 -0.00482 -0.02809 -0.03293 -0.42599 D37 -2.31855 -0.00076 0.00061 0.04621 0.04693 -2.27162 D38 -0.10005 -0.00005 0.00033 0.04587 0.04639 -0.05366 D39 1.94617 -0.00049 0.00024 0.04477 0.04506 1.99123 D40 2.49037 0.00007 -0.00290 -0.05862 -0.06161 2.42876 D41 0.36067 0.00005 -0.00308 -0.05862 -0.06193 0.29874 D42 -1.68588 -0.00023 -0.00256 -0.05786 -0.06050 -1.74638 D43 1.13117 0.00035 -0.00162 -0.00823 -0.00995 1.12122 D44 -1.01141 0.00035 -0.00159 -0.00596 -0.00747 -1.01888 D45 -3.08666 0.00025 -0.00118 -0.00315 -0.00431 -3.09097 D46 -1.86360 0.00012 -0.00213 -0.02514 -0.02738 -1.89098 D47 2.27700 0.00013 -0.00210 -0.02288 -0.02490 2.25210 D48 0.20176 0.00003 -0.00169 -0.02007 -0.02174 0.18001 D49 0.11197 -0.00054 -0.00117 -0.01221 -0.01338 0.09859 D50 -3.06996 0.00047 0.00082 0.00869 0.00951 -3.06044 D51 3.10575 -0.00036 -0.00065 0.00490 0.00426 3.11001 D52 -0.07618 0.00065 0.00134 0.02580 0.02715 -0.04903 D53 3.05540 -0.00009 -0.00004 0.00284 0.00280 3.05821 D54 -0.09427 -0.00006 0.00012 0.00531 0.00543 -0.08884 D55 0.06365 -0.00031 -0.00058 -0.01453 -0.01510 0.04855 D56 -3.08603 -0.00028 -0.00043 -0.01205 -0.01247 -3.09850 D57 -3.13069 0.00036 0.00080 0.00031 0.00112 -3.12957 D58 0.05113 -0.00065 -0.00117 -0.02052 -0.02170 0.02943 D59 -0.01291 0.00041 0.00065 0.00036 0.00102 -0.01189 D60 -3.11428 -0.00060 -0.00132 -0.02046 -0.02180 -3.13607 D61 3.13753 0.00005 0.00056 0.00582 0.00637 -3.13928 D62 -0.00737 0.00022 0.00017 0.00229 0.00245 -0.00492 D63 0.01995 0.00001 0.00071 0.00576 0.00647 0.02642 D64 -3.12496 0.00017 0.00032 0.00224 0.00256 -3.12240 D65 1.22381 0.00021 0.00126 -0.02364 -0.02219 1.20162 D66 -2.98534 -0.00049 0.00199 -0.02074 -0.01891 -3.00425 D67 -0.88894 0.00023 0.00163 -0.01753 -0.01592 -0.90486 D68 -2.97148 0.00010 0.00096 -0.02676 -0.02560 -2.99709 D69 -0.89745 -0.00059 0.00170 -0.02386 -0.02232 -0.91977 D70 1.19895 0.00012 0.00134 -0.02065 -0.01934 1.17962 D71 -0.85780 0.00015 0.00112 -0.02501 -0.02369 -0.88150 D72 1.21623 -0.00055 0.00186 -0.02211 -0.02041 1.19582 D73 -2.97055 0.00016 0.00150 -0.01890 -0.01743 -2.98798 D74 1.85408 -0.00135 0.00189 -0.02326 -0.02139 1.83269 D75 -0.19538 -0.00014 0.00240 -0.01555 -0.01306 -0.20844 D76 -2.31507 0.00029 0.00194 -0.01213 -0.01020 -2.32527 D77 -2.27233 -0.00181 0.00212 -0.02159 -0.01949 -2.29182 D78 1.96140 -0.00060 0.00263 -0.01388 -0.01116 1.95024 D79 -0.15829 -0.00017 0.00217 -0.01046 -0.00829 -0.16659 D80 -0.21696 -0.00138 0.00178 -0.02526 -0.02346 -0.24042 D81 -2.26642 -0.00017 0.00229 -0.01755 -0.01513 -2.28155 D82 1.89707 0.00026 0.00183 -0.01413 -0.01227 1.88481 D83 -2.53171 -0.00020 0.00495 0.04502 0.04996 -2.48175 D84 -0.46135 -0.00041 0.00460 0.04697 0.05147 -0.40988 D85 1.58686 0.00038 0.00476 0.05633 0.06099 1.64785 D86 1.64889 -0.00020 0.00430 0.04034 0.04466 1.69354 D87 -2.56394 -0.00041 0.00396 0.04229 0.04617 -2.51777 D88 -0.51573 0.00038 0.00411 0.05165 0.05569 -0.46004 D89 -0.46222 -0.00029 0.00419 0.03699 0.04113 -0.42109 D90 1.60814 -0.00050 0.00384 0.03894 0.04264 1.65078 D91 -2.62684 0.00029 0.00400 0.04830 0.05216 -2.57468 D92 0.42518 -0.00135 -0.00245 -0.02194 -0.02437 0.40081 D93 -1.61146 -0.00185 -0.00224 -0.02183 -0.02410 -1.63556 D94 2.59764 -0.00158 -0.00268 -0.02631 -0.02892 2.56873 D95 2.42381 0.00096 -0.00424 -0.01697 -0.02136 2.40245 D96 0.38717 0.00047 -0.00403 -0.01686 -0.02110 0.36608 D97 -1.68691 0.00074 -0.00447 -0.02134 -0.02591 -1.71282 D98 -1.75493 0.00031 -0.00290 -0.01248 -0.01546 -1.77039 D99 2.49162 -0.00019 -0.00269 -0.01237 -0.01519 2.47643 D100 0.41754 0.00008 -0.00313 -0.01685 -0.02001 0.39753 D101 3.12525 0.00040 0.00030 0.00761 0.00789 3.13314 D102 -0.02148 0.00022 -0.00029 -0.00002 -0.00031 -0.02179 D103 -0.01277 0.00022 0.00072 0.01142 0.01213 -0.00064 D104 3.12369 0.00004 0.00014 0.00379 0.00392 3.12761 D105 -0.01516 -0.00016 -0.00053 -0.00566 -0.00620 -0.02135 D106 3.13175 0.00003 0.00007 0.00223 0.00229 3.13404 D107 3.13513 -0.00020 -0.00070 -0.00834 -0.00904 3.12609 D108 -0.00115 -0.00001 -0.00010 -0.00045 -0.00055 -0.00170 Item Value Threshold Converged? Maximum Force 0.009492 0.002500 NO RMS Force 0.001205 0.001667 YES Maximum Displacement 0.571246 0.010000 NO RMS Displacement 0.143223 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.868503 0.000000 3 P 2.898759 5.471706 0.000000 4 O 1.603136 1.661445 4.020795 0.000000 5 O 1.650641 3.883855 1.619956 2.498977 0.000000 6 O 3.939816 1.588829 6.463150 2.458316 4.924695 7 O 1.587117 3.887078 3.177341 2.495025 2.556896 8 O 3.101503 1.602643 5.967468 2.560318 4.540174 9 O 3.840522 6.185705 1.594227 4.994202 2.547425 10 O 4.009416 6.201728 1.593068 4.691787 2.519993 11 O 9.113301 7.030228 11.068697 7.563183 9.710028 12 O 7.880512 5.612306 9.691308 6.280914 8.245420 13 O 6.606536 4.463707 9.023831 5.170001 7.593320 14 O 1.479462 3.133555 3.637331 2.600165 2.609555 15 O 3.621803 1.473374 5.789194 2.622198 4.193772 16 O 3.132261 5.967829 1.490015 4.475361 2.575096 17 O 8.388753 5.700142 11.022243 7.007071 9.457130 18 O 11.221345 9.037874 14.045592 10.177601 12.631054 19 N 8.708600 6.444668 11.271107 7.359122 9.833110 20 N 9.630651 7.198210 12.404385 8.421978 10.910999 21 C 5.278833 2.628203 7.688228 3.757153 6.112619 22 C 8.011194 5.832320 10.380148 6.564852 8.964344 23 C 6.211043 3.895078 8.458358 4.646940 6.969532 24 C 8.610983 6.263088 10.818092 7.059186 9.361971 25 C 7.593807 5.121397 9.745491 6.006186 8.237205 26 C 8.783755 6.281353 11.462585 7.457031 9.950805 27 C 10.374352 8.157156 13.150231 9.247715 11.725581 28 C 9.429921 7.406827 11.989858 8.188299 10.632265 29 C 10.219192 8.196470 12.883450 9.072621 11.526880 30 H 2.145781 4.777805 2.684061 3.330461 2.615841 31 H 2.837947 2.150118 5.585535 2.792515 4.260835 32 H 4.425817 6.685286 2.146093 5.088886 3.143650 33 H 3.942566 6.352842 2.156450 5.270797 2.988699 34 H 8.902054 6.854177 10.697877 7.329714 9.349635 35 H 8.535547 6.161890 10.317512 6.947282 8.851421 36 H 9.877011 7.356355 12.686796 8.707134 11.164130 37 H 5.399660 2.764462 7.578837 3.879066 5.987299 38 H 5.795673 3.012533 8.381951 4.400993 6.791236 39 H 8.378892 6.472022 10.620348 6.980069 9.296843 40 H 5.956852 4.022000 7.937636 4.389695 6.532411 41 H 9.497734 7.010127 11.780225 7.952468 10.288297 42 H 7.850626 5.167617 10.113166 6.298072 8.548020 43 H 9.493717 7.683736 11.915436 8.264351 10.633642 44 H 10.898394 9.043915 13.528861 9.822819 12.234672 6 7 8 9 10 6 O 0.000000 7 O 4.501610 0.000000 8 O 2.492599 3.877008 0.000000 9 O 7.397674 4.493508 6.652119 0.000000 10 O 6.966356 4.166916 6.991515 2.453180 0.000000 11 O 5.516183 9.242314 7.857823 12.174827 10.962093 12 O 4.421491 8.415070 6.780455 10.556774 9.565451 13 O 2.904502 6.721348 4.900473 10.128461 9.325980 14 O 4.503890 2.645777 2.831637 4.077849 5.003112 15 O 2.623271 4.951170 2.644127 6.176348 6.433957 16 O 6.864414 2.744472 6.140294 2.637248 2.630066 17 O 4.573027 8.857663 5.860859 11.855482 11.493917 18 O 8.009847 11.263560 8.475635 15.005532 14.753383 19 N 5.016255 8.769917 6.531489 12.352429 11.653992 20 N 6.095885 9.855142 6.919742 13.321778 13.009647 21 C 1.449490 5.936806 3.531253 8.522722 8.069518 22 C 4.284000 8.076121 6.238909 11.500738 10.605581 23 C 2.406781 6.584807 4.755454 9.455251 8.646791 24 C 4.778374 8.865729 6.953345 11.845683 10.897974 25 C 3.785861 8.072616 6.022905 10.652197 9.834880 26 C 5.046065 9.051188 6.266957 12.403588 11.955592 27 C 7.017350 10.410633 7.740855 14.152726 13.777106 28 C 5.990965 9.289078 7.314745 13.154633 12.400691 29 C 6.902267 10.074562 7.883971 14.010581 13.408554 30 H 5.468164 0.993255 4.756094 4.027037 3.746676 31 H 3.363824 3.768711 0.979854 6.107610 6.763589 32 H 7.298409 4.233272 7.423180 3.219712 0.971928 33 H 7.661161 4.593862 6.597851 0.973389 3.321891 34 H 5.423879 9.124583 7.853877 11.752072 10.496388 35 H 5.097669 9.183289 7.336505 11.081298 10.184228 36 H 6.415125 10.226992 7.014951 13.503850 13.355381 37 H 2.081707 6.269516 3.963632 8.272656 7.864968 38 H 2.086474 6.479437 3.485695 9.146308 8.905424 39 H 4.891451 8.254632 6.876083 11.841421 10.763861 40 H 2.590201 6.230914 5.074392 9.011235 7.961668 41 H 5.592277 9.813249 7.611546 12.753540 11.900576 42 H 4.016496 8.479137 5.970285 10.901283 10.308174 43 H 6.203424 9.208513 7.676981 13.166752 12.233371 44 H 7.757269 10.624937 8.655408 14.707572 14.060393 11 12 13 14 15 11 O 0.000000 12 O 2.618913 0.000000 13 O 3.207106 3.528056 0.000000 14 O 9.959099 8.638007 7.247839 0.000000 15 O 7.494870 5.631505 5.305372 3.644850 0.000000 16 O 11.505498 10.409175 9.266620 3.788975 6.568906 17 O 4.348403 4.326706 2.978517 8.593297 6.036291 18 O 7.455131 8.560765 6.093087 11.232798 9.750866 19 N 3.562295 4.790107 2.361760 9.158336 7.193023 20 N 5.620079 6.365696 4.182979 9.734820 7.784171 21 C 4.615328 3.294875 2.412695 5.743953 3.034575 22 C 2.378353 3.603673 1.410273 8.652569 6.566547 23 C 3.158726 2.412102 1.427871 6.899055 4.440255 24 C 1.408235 2.464011 2.393011 9.281353 6.693957 25 C 2.429423 1.427579 2.387115 8.221550 5.339012 26 C 4.381682 5.004942 2.959866 9.031479 6.843523 27 C 6.270633 7.423348 4.925644 10.503826 8.898781 28 C 4.375250 6.010849 3.347158 9.891266 8.303058 29 C 5.635523 7.184689 4.492146 10.532521 9.085877 30 H 10.129075 9.285623 7.684414 3.033547 5.722443 31 H 8.804500 7.617677 5.876448 2.132748 2.872067 32 H 11.049065 9.847900 9.472972 5.529069 7.077677 33 H 12.669948 11.081645 10.440179 3.855486 6.369314 34 H 0.974691 1.942434 3.565630 9.791494 7.184964 35 H 3.168725 0.967672 4.296356 9.208576 5.980571 36 H 6.324983 6.768684 4.848773 9.846047 7.802078 37 H 4.974168 3.079573 3.357003 5.848533 2.637267 38 H 4.981210 3.877083 2.590727 6.022988 3.356089 39 H 2.328560 4.143434 2.060636 9.140716 7.320109 40 H 3.195278 2.413132 2.072890 6.850452 4.609568 41 H 2.075240 3.088661 3.228056 10.066596 7.338233 42 H 3.297968 2.090656 2.944519 8.298080 5.194488 43 H 4.183093 6.111503 3.482805 10.093292 8.664721 44 H 6.385377 8.120038 5.356584 11.228063 10.010729 16 17 18 19 20 16 O 0.000000 17 O 11.381852 0.000000 18 O 13.985941 4.571537 0.000000 19 N 11.419970 2.306462 4.062671 0.000000 20 N 12.530047 2.285757 2.287188 2.336120 0.000000 21 C 8.215769 3.473053 7.466736 4.305838 5.346077 22 C 10.619582 2.789122 5.532357 1.472938 3.695158 23 C 8.920387 3.291830 7.184345 3.466280 5.075868 24 C 11.248726 2.945433 6.410165 2.557034 4.401005 25 C 10.318685 2.960829 7.178812 3.476560 4.972440 26 C 11.681840 1.222826 3.592345 1.400842 1.379726 27 C 13.137465 3.620740 1.218393 2.847427 1.414605 28 C 11.987209 3.548520 3.577618 1.383385 2.676754 29 C 12.809097 4.070472 2.397151 2.408771 2.386843 30 H 1.884049 9.850322 12.199463 9.738107 10.833036 31 H 5.735968 6.752297 9.253118 7.493375 7.774851 32 H 2.661683 11.813751 14.926888 11.787527 13.245746 33 H 2.754714 12.052834 15.021662 12.591716 13.421566 34 H 11.242356 4.763592 8.261571 4.333314 6.310277 35 H 11.112483 4.514152 8.842187 5.283587 6.623065 36 H 12.856748 2.474607 2.482364 3.243287 1.014809 37 H 8.292305 4.073940 8.333349 5.178847 6.142973 38 H 8.842762 2.728940 6.658242 3.948560 4.544567 39 H 10.777055 3.838051 5.928097 2.055385 4.390615 40 H 8.427247 4.366886 8.108141 4.252716 6.070234 41 H 12.226187 2.721501 5.992871 2.615658 4.026125 42 H 10.725815 2.399542 6.891981 3.639578 4.617778 43 H 11.865753 4.383765 4.510903 2.081429 3.758989 44 H 13.358156 5.152531 2.704253 3.390838 3.377481 21 22 23 24 25 21 C 0.000000 22 C 3.559916 0.000000 23 C 1.515743 2.350579 0.000000 24 C 3.710987 1.546806 2.423638 0.000000 25 C 2.533898 2.444577 1.539368 1.549968 0.000000 26 C 4.171294 2.473364 3.750153 3.097732 3.604532 27 C 6.440381 4.316904 6.040776 5.237739 6.046965 28 C 5.497051 2.475446 4.633018 3.678154 4.769844 29 C 6.437937 3.738146 5.769193 4.850640 5.881202 30 H 6.893117 9.027250 7.530413 9.806738 9.007888 31 H 4.406755 7.218431 5.681780 7.909554 6.926812 32 H 8.441870 10.717313 8.886387 11.071817 10.112225 33 H 8.824283 11.834843 9.840570 12.255690 11.072267 34 H 4.496583 3.057092 3.115292 1.914363 2.290949 35 H 3.854483 4.256475 3.195860 2.942687 1.965893 36 H 5.614102 4.493533 5.567189 5.027905 5.396069 37 H 1.094197 4.361739 2.156346 4.165933 2.727698 38 H 1.093502 3.578475 2.143093 3.838571 2.838605 39 H 4.376545 1.094149 3.048531 2.147523 3.239136 40 H 2.151378 2.939864 1.098259 2.938658 2.152659 41 H 4.407630 2.203435 3.326493 1.099838 2.213200 42 H 2.597279 3.004684 2.189223 2.176582 1.090825 43 H 5.831782 2.588740 4.790324 3.823686 5.017309 44 H 7.398544 4.601508 6.690264 5.750410 6.856805 26 27 28 29 30 26 C 0.000000 27 C 2.519558 0.000000 28 C 2.419725 2.431228 0.000000 29 C 2.847713 1.456374 1.349319 0.000000 30 H 10.039911 11.361760 10.224417 11.003365 0.000000 31 H 7.183920 8.582689 8.254833 8.773910 4.519489 32 H 12.192992 13.936145 12.450669 13.473787 3.723281 33 H 12.581905 14.228173 13.363789 14.144642 4.090445 34 H 5.007576 7.078158 5.257646 6.521913 9.985174 35 H 5.315873 7.755497 6.547346 7.645339 10.051006 36 H 2.030331 2.072379 3.691408 3.307584 11.204226 37 H 4.952437 7.326530 6.439096 7.391145 7.172439 38 H 3.502385 5.713332 5.155454 5.920542 7.453477 39 H 3.339491 4.720203 2.470558 3.819854 9.164870 40 H 4.745207 6.938275 5.280254 6.503823 7.121877 41 H 2.869245 4.895520 3.702531 4.683934 10.770217 42 H 3.338317 5.849334 5.012968 5.949246 9.430925 43 H 3.360546 3.434573 1.085089 2.132480 10.107307 44 H 3.929798 2.187611 2.126966 1.082181 11.519544 31 32 33 34 35 31 H 0.000000 32 H 7.251869 0.000000 33 H 5.939747 3.993970 0.000000 34 H 8.764582 10.614934 12.296712 0.000000 35 H 8.140919 10.523416 11.603998 2.496551 0.000000 36 H 7.807302 13.654494 13.561700 6.936492 6.919874 37 H 4.702669 8.324856 8.626821 4.655997 3.468111 38 H 4.366190 9.304987 9.353099 5.009260 4.292026 39 H 7.848670 10.778492 12.207883 3.123058 4.868984 40 H 5.949184 8.139378 9.481156 2.961555 3.334593 41 H 8.559979 12.108048 13.135818 2.607417 3.258899 42 H 6.839009 10.666259 11.263409 3.213183 2.180448 43 H 8.621691 12.204070 13.421545 5.091704 6.738732 44 H 9.521731 14.068496 14.826260 7.307760 8.612053 36 37 38 39 40 36 H 0.000000 37 H 6.313848 0.000000 38 H 4.688921 1.792569 0.000000 39 H 5.288252 5.180762 4.533705 0.000000 40 H 6.619970 2.540672 3.049677 3.310491 0.000000 41 H 4.570829 4.803243 4.313900 2.828581 3.971502 42 H 4.850977 2.662176 2.545075 3.967660 3.019583 43 H 4.773105 6.776268 5.678168 2.109404 5.230242 44 H 4.220365 8.379991 6.919776 4.483885 7.346299 41 42 43 44 41 H 0.000000 42 H 2.368992 0.000000 43 H 4.031053 5.468863 0.000000 44 H 5.605992 6.989025 2.491228 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.809106 -0.919554 0.084775 2 15 0 -1.297751 -0.375486 -1.190135 3 15 0 -6.431319 0.196489 0.615104 4 8 0 -2.476035 -0.042136 -0.067227 5 8 0 -4.956784 0.258801 -0.052818 6 8 0 -0.043379 0.147007 -0.366771 7 8 0 -3.813598 -1.292947 1.627337 8 8 0 -1.140892 -1.967823 -1.098900 9 8 0 -7.436683 0.126095 -0.620148 10 8 0 -6.674337 1.691892 1.107625 11 8 0 4.159591 3.361085 1.193048 12 8 0 2.474053 3.759262 -0.771418 13 8 0 2.581856 0.597970 0.791205 14 8 0 -3.966680 -1.994896 -0.919027 15 8 0 -1.556801 0.230669 -2.507823 16 8 0 -6.526652 -0.879115 1.641814 17 8 0 4.385662 -0.055705 -1.487074 18 8 0 7.140692 -3.372654 0.031680 19 7 0 4.834447 -0.111584 0.774615 20 7 0 5.760374 -1.691702 -0.675676 21 6 0 1.047732 0.803122 -1.059599 22 6 0 3.908517 1.000357 1.049906 23 6 0 1.894790 1.535550 -0.038071 24 6 0 4.173473 2.304743 0.261879 25 6 0 2.965135 2.420610 -0.701913 26 6 0 4.946161 -0.586301 -0.538596 27 6 0 6.454846 -2.409611 0.326034 28 6 0 5.458746 -0.769663 1.819094 29 6 0 6.245301 -1.853782 1.655760 30 1 0 -4.744939 -1.406459 1.953335 31 1 0 -1.942627 -2.410423 -1.447382 32 1 0 -6.733930 1.738623 2.076598 33 1 0 -7.629406 -0.791666 -0.881029 34 1 0 3.554699 4.028197 0.820100 35 1 0 2.832307 4.182058 -1.564694 36 1 0 5.854040 -2.042921 -1.623151 37 1 0 0.635700 1.507613 -1.788426 38 1 0 1.660095 0.053208 -1.567917 39 1 0 4.032298 1.225907 2.113376 40 1 0 1.255193 2.177033 0.582886 41 1 0 5.131538 2.264955 -0.276797 42 1 0 3.241362 2.043854 -1.687638 43 1 0 5.270370 -0.339101 2.797127 44 1 0 6.723907 -2.339780 2.495913 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2796372 0.0479823 0.0449673 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3621.2472266368 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.16682848 A.U. after 16 cycles Convg = 0.7561D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005071771 RMS 0.000899544 Step number 24 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.36D+00 RLast= 4.99D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00141 0.00227 0.00255 0.00525 0.00844 Eigenvalues --- 0.01175 0.01355 0.02006 0.02237 0.02428 Eigenvalues --- 0.02509 0.02599 0.02636 0.02671 0.02796 Eigenvalues --- 0.02803 0.02845 0.03353 0.03637 0.04371 Eigenvalues --- 0.04463 0.04709 0.05207 0.05274 0.05315 Eigenvalues --- 0.05390 0.05449 0.05480 0.05511 0.05521 Eigenvalues --- 0.05689 0.05794 0.05894 0.06081 0.06324 Eigenvalues --- 0.06579 0.07437 0.08038 0.08587 0.10945 Eigenvalues --- 0.11576 0.13298 0.13762 0.13895 0.14473 Eigenvalues --- 0.14770 0.14898 0.15128 0.15316 0.15596 Eigenvalues --- 0.15807 0.15955 0.16000 0.16004 0.16012 Eigenvalues --- 0.16046 0.16231 0.16501 0.16701 0.16876 Eigenvalues --- 0.17522 0.17919 0.18442 0.19828 0.21134 Eigenvalues --- 0.21338 0.21761 0.21860 0.22057 0.22259 Eigenvalues --- 0.22385 0.22830 0.23368 0.23536 0.23770 Eigenvalues --- 0.24585 0.24743 0.25025 0.25317 0.26236 Eigenvalues --- 0.27855 0.28231 0.32295 0.33478 0.33652 Eigenvalues --- 0.33885 0.34296 0.34327 0.35071 0.36267 Eigenvalues --- 0.37648 0.38084 0.40732 0.41454 0.44122 Eigenvalues --- 0.48029 0.48493 0.49248 0.50358 0.51285 Eigenvalues --- 0.51390 0.52015 0.54747 0.56614 0.58104 Eigenvalues --- 0.61009 0.61382 0.62203 0.65258 0.76914 Eigenvalues --- 0.77042 0.77958 0.78987 0.91812 0.92151 Eigenvalues --- 0.93557 0.94387 0.94825 0.95879 0.97401 Eigenvalues --- 0.98615 0.99545 0.99972 1.00045 1.01243 Eigenvalues --- 1.062431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.940 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.58326 -0.58326 Cosine: 0.940 > 0.500 Length: 1.065 GDIIS step was calculated using 2 of the last 24 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.958 Iteration 1 RMS(Cart)= 0.24719307 RMS(Int)= 0.01714685 Iteration 2 RMS(Cart)= 0.08416575 RMS(Int)= 0.00252250 Iteration 3 RMS(Cart)= 0.00386879 RMS(Int)= 0.00039137 Iteration 4 RMS(Cart)= 0.00000832 RMS(Int)= 0.00039135 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039135 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02949 -0.00136 -0.00100 -0.00391 -0.00491 3.02457 R2 3.11926 -0.00209 0.00237 0.00138 0.00375 3.12301 R3 2.99922 0.00068 -0.00193 -0.00478 -0.00671 2.99250 R4 2.79578 0.00057 0.00261 0.00709 0.00970 2.80548 R5 3.13968 0.00328 0.00550 0.01727 0.02278 3.16245 R6 3.00245 0.00062 -0.00011 0.00011 0.00000 3.00246 R7 3.02856 -0.00075 -0.00179 -0.00521 -0.00700 3.02156 R8 2.78427 0.00003 0.00067 0.00127 0.00194 2.78621 R9 3.06127 -0.00003 0.00083 0.00202 0.00285 3.06412 R10 3.01265 0.00072 -0.00132 -0.00179 -0.00310 3.00955 R11 3.01046 0.00116 -0.00146 -0.00278 -0.00424 3.00623 R12 2.81572 -0.00111 0.00151 0.00195 0.00346 2.81918 R13 2.73914 0.00039 0.00101 0.00211 0.00313 2.74227 R14 1.87698 -0.00239 0.00327 0.00399 0.00726 1.88424 R15 1.85166 0.00075 0.00289 0.00828 0.01117 1.86283 R16 1.83944 -0.00065 0.00052 0.00099 0.00151 1.84095 R17 1.83668 -0.00039 0.00039 0.00075 0.00114 1.83782 R18 2.66118 0.00482 0.00123 0.00845 0.00967 2.67085 R19 1.84190 0.00253 -0.00186 0.00320 0.00134 1.84324 R20 2.69773 0.00033 -0.00221 0.00026 -0.00195 2.69578 R21 1.82864 0.00136 -0.00043 0.00130 0.00087 1.82950 R22 2.66503 0.00083 -0.00411 -0.00834 -0.01258 2.65245 R23 2.69829 -0.00025 0.00299 0.00344 0.00609 2.70438 R24 2.31081 0.00153 0.00082 0.00271 0.00354 2.31434 R25 2.30243 0.00027 0.00002 0.00015 0.00017 2.30260 R26 2.78345 -0.00106 0.00553 0.00906 0.01459 2.79804 R27 2.64721 -0.00138 -0.00081 -0.00306 -0.00388 2.64333 R28 2.61422 -0.00099 -0.00056 -0.00275 -0.00331 2.61091 R29 2.60730 -0.00068 0.00055 -0.00009 0.00043 2.60774 R30 2.67322 -0.00010 0.00050 0.00147 0.00195 2.67517 R31 1.91771 -0.00046 0.00007 0.00021 0.00028 1.91799 R32 2.86434 -0.00110 0.00148 -0.00076 0.00072 2.86506 R33 2.06773 -0.00016 0.00007 -0.00024 -0.00017 2.06756 R34 2.06642 0.00007 -0.00064 -0.00083 -0.00147 2.06494 R35 2.92304 0.00088 0.00009 0.00018 0.00052 2.92356 R36 2.06764 -0.00011 -0.00142 -0.00168 -0.00310 2.06454 R37 2.90898 0.00037 0.00133 0.00479 0.00597 2.91496 R38 2.07541 0.00020 -0.00175 -0.00202 -0.00377 2.07164 R39 2.92902 0.00126 -0.00176 0.00036 -0.00106 2.92796 R40 2.07839 -0.00190 0.00128 -0.00195 -0.00067 2.07772 R41 2.06136 0.00012 0.00113 0.00022 0.00135 2.06271 R42 2.75215 -0.00077 0.00093 0.00068 0.00163 2.75377 R43 2.54984 0.00010 0.00045 0.00066 0.00114 2.55098 R44 2.05052 -0.00031 0.00018 0.00057 0.00075 2.05128 R45 2.04503 -0.00039 -0.00010 -0.00006 -0.00016 2.04487 A1 1.75132 0.00142 0.00127 0.02042 0.02170 1.77302 A2 1.79597 0.00037 -0.00117 0.00320 0.00198 1.79795 A3 2.00650 -0.00037 -0.00612 -0.01141 -0.01754 1.98895 A4 1.82038 -0.00094 0.00432 -0.00585 -0.00158 1.81880 A5 1.96955 0.00059 -0.00050 -0.00094 -0.00141 1.96814 A6 2.08075 -0.00078 0.00271 -0.00137 0.00129 2.08205 A7 1.71497 0.00070 -0.00473 -0.00217 -0.00691 1.70806 A8 1.80317 -0.00040 -0.00227 -0.00482 -0.00703 1.79613 A9 1.97927 -0.00007 -0.00025 -0.00464 -0.00494 1.97433 A10 1.79258 0.00052 0.00512 0.01010 0.01516 1.80774 A11 2.05667 -0.00024 -0.00224 -0.00529 -0.00768 2.04898 A12 2.06790 -0.00034 0.00329 0.00604 0.00929 2.07719 A13 1.82993 0.00109 0.00222 0.01186 0.01408 1.84402 A14 1.80310 -0.00013 -0.00037 0.00148 0.00112 1.80422 A15 1.94992 -0.00163 0.00017 -0.01939 -0.01926 1.93066 A16 1.75666 -0.00026 -0.00231 -0.00598 -0.00828 1.74838 A17 2.05068 0.00055 0.00269 0.00864 0.01135 2.06203 A18 2.04297 0.00051 -0.00244 0.00486 0.00240 2.04537 A19 2.14598 -0.00007 -0.01034 -0.01873 -0.02907 2.11691 A20 2.17858 -0.00507 0.00678 -0.01793 -0.01115 2.16743 A21 2.08915 -0.00044 0.00109 0.00072 0.00181 2.09097 A22 1.92681 -0.00150 -0.00041 -0.00598 -0.00638 1.92042 A23 1.92673 -0.00093 -0.00299 -0.01307 -0.01605 1.91068 A24 1.95428 0.00029 0.00307 0.00913 0.01221 1.96649 A25 1.94197 -0.00036 -0.00086 -0.00327 -0.00414 1.93784 A26 1.84057 0.00126 -0.00893 -0.00151 -0.01044 1.83013 A27 1.89891 -0.00045 -0.00180 -0.00378 -0.00558 1.89333 A28 1.95179 -0.00077 0.00717 0.00645 0.00981 1.96160 A29 2.07278 -0.00044 0.00074 0.00410 0.00467 2.07745 A30 2.09635 -0.00012 0.00053 -0.00224 -0.00188 2.09447 A31 2.10667 0.00058 -0.00008 0.00122 0.00081 2.10748 A32 2.24715 -0.00030 -0.00017 -0.00109 -0.00139 2.24575 A33 2.00922 0.00010 -0.00001 0.00036 0.00040 2.00962 A34 2.02660 0.00020 0.00018 0.00083 0.00108 2.02768 A35 1.89364 -0.00033 0.00033 -0.00123 -0.00090 1.89274 A36 1.90324 0.00066 -0.00327 -0.00111 -0.00438 1.89886 A37 1.91061 -0.00028 0.00140 -0.00002 0.00138 1.91199 A38 1.92648 -0.00089 0.00317 -0.00324 -0.00008 1.92640 A39 1.90892 0.00079 -0.00181 0.00400 0.00219 1.91111 A40 1.92068 0.00003 0.00018 0.00156 0.00174 1.92241 A41 1.91950 -0.00136 0.00232 0.00041 0.00325 1.92274 A42 1.88419 0.00145 -0.00233 0.00446 0.00064 1.88484 A43 1.92148 -0.00030 0.00230 0.00034 0.00306 1.92454 A44 2.01940 0.00005 -0.00021 0.00020 0.00076 2.02016 A45 1.84020 0.00043 -0.00134 -0.00790 -0.00952 1.83069 A46 1.87754 -0.00033 -0.00056 0.00227 0.00180 1.87934 A47 1.92093 -0.00070 0.00274 -0.00114 0.00211 1.92304 A48 1.86859 -0.00007 0.00082 0.00560 0.00470 1.87329 A49 1.91281 0.00043 -0.00511 -0.00923 -0.01382 1.89899 A50 1.95601 0.00034 -0.00159 -0.00291 -0.00363 1.95238 A51 1.91541 -0.00041 0.00173 0.00023 0.00155 1.91696 A52 1.88908 0.00044 0.00122 0.00741 0.00883 1.89791 A53 1.86921 0.00256 0.00232 0.01624 0.01857 1.88777 A54 1.92560 0.00011 -0.00650 -0.00485 -0.01123 1.91437 A55 1.93861 -0.00112 0.00249 -0.00150 0.00058 1.93919 A56 1.81964 -0.00193 0.00360 -0.00390 -0.00116 1.81849 A57 1.94790 -0.00016 0.00283 -0.00131 0.00200 1.94989 A58 1.95762 0.00061 -0.00443 -0.00391 -0.00803 1.94959 A59 1.89752 0.00013 -0.00172 -0.00068 -0.00158 1.89594 A60 1.94824 -0.00059 -0.00012 -0.00743 -0.00729 1.94095 A61 1.94656 -0.00002 -0.00364 -0.00604 -0.00998 1.93658 A62 1.80383 0.00097 0.00342 0.00557 0.00741 1.81124 A63 1.94678 -0.00085 -0.00050 0.00046 -0.00005 1.94673 A64 1.91630 0.00040 0.00308 0.00883 0.01248 1.92878 A65 2.14543 -0.00009 -0.00060 0.00044 -0.00023 2.14520 A66 2.14250 0.00004 -0.00000 -0.00159 -0.00167 2.14083 A67 1.99512 0.00005 0.00094 0.00136 0.00201 1.99712 A68 2.10181 -0.00007 -0.00003 -0.00018 -0.00018 2.10163 A69 2.21836 -0.00009 0.00047 0.00065 0.00115 2.21951 A70 1.96299 0.00017 -0.00045 -0.00039 -0.00095 1.96204 A71 2.15781 -0.00033 0.00051 0.00020 0.00065 2.15846 A72 1.99701 0.00028 0.00075 0.00120 0.00198 1.99898 A73 2.12836 0.00005 -0.00125 -0.00139 -0.00261 2.12574 A74 2.09559 -0.00016 -0.00001 -0.00025 -0.00033 2.09526 A75 2.06441 0.00026 -0.00029 0.00032 0.00003 2.06444 A76 2.12311 -0.00009 0.00026 -0.00011 0.00016 2.12327 D1 -2.19482 0.00085 0.07286 0.20419 0.27713 -1.91769 D2 2.21352 0.00133 0.06821 0.20347 0.27170 2.48522 D3 -0.07680 0.00231 0.07002 0.21077 0.28070 0.20391 D4 -2.65677 0.00099 -0.04988 -0.08663 -0.13650 -2.79327 D5 -0.80141 0.00159 -0.04959 -0.07825 -0.12782 -0.92923 D6 1.48228 0.00026 -0.04312 -0.08522 -0.12837 1.35391 D7 2.62754 0.00109 -0.01596 -0.04262 -0.05857 2.56898 D8 0.80565 -0.00027 -0.01826 -0.06383 -0.08208 0.72357 D9 -1.41073 0.00034 -0.02336 -0.05632 -0.07970 -1.49043 D10 -2.59451 0.00036 -0.05043 -0.10138 -0.15180 -2.74631 D11 -0.75783 0.00102 -0.04691 -0.09243 -0.13934 -0.89717 D12 1.50280 0.00024 -0.04460 -0.09145 -0.13606 1.36675 D13 -2.51217 -0.00018 0.00721 0.00185 0.00898 -2.50319 D14 1.92549 -0.00007 0.00976 0.00533 0.01509 1.94059 D15 -0.38210 0.00011 0.00233 -0.00810 -0.00570 -0.38780 D16 1.20117 -0.00141 -0.05862 -0.18189 -0.24050 0.96067 D17 2.97813 -0.00063 -0.06280 -0.18264 -0.24555 2.73259 D18 -1.00414 -0.00075 -0.05864 -0.17581 -0.23434 -1.23848 D19 -1.99307 0.00104 0.06014 0.16354 0.22374 -1.76933 D20 2.45715 0.00102 0.06206 0.16576 0.22785 2.68501 D21 0.24615 0.00145 0.06520 0.17026 0.23538 0.48154 D22 1.58207 -0.00125 -0.02838 -0.11006 -0.13837 1.44370 D23 -2.83380 -0.00117 -0.02893 -0.10718 -0.13612 -2.96992 D24 -0.59478 -0.00036 -0.03221 -0.10008 -0.13236 -0.72713 D25 -2.00501 0.00116 0.02454 0.06269 0.08723 -1.91778 D26 2.38964 0.00012 0.02299 0.05152 0.07452 2.46417 D27 0.14561 -0.00071 0.02295 0.04198 0.06492 0.21053 D28 2.86377 -0.00064 -0.01309 -0.04440 -0.05749 2.80628 D29 0.76478 0.00024 -0.01520 -0.03909 -0.05430 0.71048 D30 -1.33736 -0.00004 -0.01426 -0.04031 -0.05457 -1.39193 D31 -2.26226 -0.00021 0.02455 0.04855 0.07369 -2.18857 D32 -0.29220 -0.00106 0.02685 0.05023 0.07657 -0.21563 D33 1.88988 -0.00100 0.01812 0.04055 0.05860 1.94847 D34 -2.57970 0.00024 -0.01411 -0.01606 -0.03077 -2.61047 D35 1.72484 -0.00068 -0.01717 -0.01836 -0.03484 1.69000 D36 -0.42599 -0.00076 -0.01841 -0.01999 -0.03849 -0.46447 D37 -2.27162 -0.00000 0.02623 0.08627 0.11280 -2.15882 D38 -0.05366 0.00015 0.02593 0.08993 0.11644 0.06278 D39 1.99123 0.00043 0.02519 0.09542 0.12068 2.11191 D40 2.42876 0.00027 -0.03444 -0.09159 -0.12617 2.30259 D41 0.29874 0.00031 -0.03462 -0.09086 -0.12594 0.17280 D42 -1.74638 -0.00040 -0.03382 -0.09790 -0.13168 -1.87806 D43 1.12122 0.00106 -0.00556 0.00482 -0.00126 1.11996 D44 -1.01888 0.00019 -0.00417 -0.00160 -0.00531 -1.02419 D45 -3.09097 0.00026 -0.00241 0.00097 -0.00137 -3.09233 D46 -1.89098 0.00085 -0.01531 -0.02211 -0.03794 -1.92892 D47 2.25210 -0.00003 -0.01392 -0.02853 -0.04199 2.21011 D48 0.18001 0.00005 -0.01216 -0.02596 -0.03805 0.14196 D49 0.09859 0.00009 -0.00748 -0.01217 -0.01970 0.07889 D50 -3.06044 -0.00006 0.00532 0.00103 0.00631 -3.05413 D51 3.11001 0.00026 0.00238 0.01466 0.01706 3.12707 D52 -0.04903 0.00010 0.01518 0.02786 0.04307 -0.00595 D53 3.05821 0.00005 0.00157 0.01035 0.01187 3.07008 D54 -0.08884 0.00002 0.00304 0.01173 0.01472 -0.07412 D55 0.04855 -0.00010 -0.00844 -0.01732 -0.02574 0.02281 D56 -3.09850 -0.00012 -0.00697 -0.01594 -0.02289 -3.12139 D57 -3.12957 -0.00031 0.00063 -0.01224 -0.01162 -3.14119 D58 0.02943 -0.00015 -0.01213 -0.02544 -0.03757 -0.00814 D59 -0.01189 -0.00017 0.00057 -0.00674 -0.00619 -0.01807 D60 -3.13607 -0.00002 -0.01218 -0.01994 -0.03214 3.11497 D61 -3.13928 -0.00021 0.00356 -0.00191 0.00163 -3.13765 D62 -0.00492 0.00014 0.00137 0.00956 0.01092 0.00600 D63 0.02642 -0.00034 0.00362 -0.00744 -0.00384 0.02258 D64 -3.12240 0.00000 0.00143 0.00403 0.00544 -3.11696 D65 1.20162 0.00005 -0.01240 0.01009 -0.00165 1.19997 D66 -3.00425 -0.00028 -0.01057 0.01449 0.00331 -3.00093 D67 -0.90486 0.00021 -0.00890 0.02210 0.01314 -0.89173 D68 -2.99709 0.00013 -0.01431 0.00605 -0.00759 -3.00468 D69 -0.91977 -0.00020 -0.01248 0.01046 -0.00263 -0.92240 D70 1.17962 0.00030 -0.01081 0.01806 0.00719 1.18681 D71 -0.88150 0.00012 -0.01325 0.00852 -0.00406 -0.88556 D72 1.19582 -0.00022 -0.01141 0.01292 0.00091 1.19673 D73 -2.98798 0.00028 -0.00974 0.02053 0.01073 -2.97725 D74 1.83269 -0.00006 -0.01196 -0.05204 -0.06415 1.76854 D75 -0.20844 -0.00040 -0.00730 -0.05185 -0.05905 -0.26749 D76 -2.32527 0.00014 -0.00570 -0.04404 -0.04976 -2.37502 D77 -2.29182 -0.00066 -0.01089 -0.04782 -0.05880 -2.35062 D78 1.95024 -0.00100 -0.00624 -0.04763 -0.05371 1.89653 D79 -0.16659 -0.00046 -0.00464 -0.03982 -0.04441 -0.21100 D80 -0.24042 -0.00031 -0.01311 -0.05609 -0.06910 -0.30953 D81 -2.28155 -0.00065 -0.00846 -0.05590 -0.06401 -2.34556 D82 1.88481 -0.00011 -0.00686 -0.04809 -0.05471 1.83009 D83 -2.48175 -0.00086 0.02793 0.05816 0.08614 -2.39561 D84 -0.40988 -0.00098 0.02877 0.05218 0.08085 -0.32903 D85 1.64785 -0.00037 0.03409 0.06597 0.09986 1.74770 D86 1.69354 -0.00016 0.02496 0.05764 0.08264 1.77618 D87 -2.51777 -0.00028 0.02581 0.05166 0.07735 -2.44042 D88 -0.46004 0.00033 0.03113 0.06545 0.09636 -0.36369 D89 -0.42109 -0.00016 0.02299 0.05420 0.07705 -0.34404 D90 1.65078 -0.00028 0.02384 0.04822 0.07176 1.72254 D91 -2.57468 0.00034 0.02916 0.06201 0.09076 -2.48392 D92 0.40081 -0.00097 -0.01362 -0.01657 -0.03018 0.37063 D93 -1.63556 -0.00139 -0.01347 -0.01545 -0.02908 -1.66464 D94 2.56873 -0.00112 -0.01616 -0.02319 -0.03918 2.52954 D95 2.40245 0.00103 -0.01194 -0.00201 -0.01438 2.38806 D96 0.36608 0.00061 -0.01179 -0.00089 -0.01328 0.35280 D97 -1.71282 0.00088 -0.01448 -0.00862 -0.02339 -1.73621 D98 -1.77039 -0.00004 -0.00864 -0.00815 -0.01700 -1.78739 D99 2.47643 -0.00046 -0.00849 -0.00703 -0.01590 2.46053 D100 0.39753 -0.00019 -0.01118 -0.01476 -0.02600 0.37153 D101 3.13314 0.00028 0.00441 0.01670 0.02110 -3.12895 D102 -0.02179 0.00035 -0.00017 0.01263 0.01244 -0.00935 D103 -0.00064 -0.00010 0.00678 0.00430 0.01106 0.01042 D104 3.12761 -0.00003 0.00219 0.00023 0.00240 3.13001 D105 -0.02135 0.00010 -0.00346 -0.00009 -0.00357 -0.02492 D106 3.13404 0.00003 0.00128 0.00413 0.00539 3.13943 D107 3.12609 0.00013 -0.00505 -0.00157 -0.00663 3.11946 D108 -0.00170 0.00005 -0.00031 0.00264 0.00232 0.00063 Item Value Threshold Converged? Maximum Force 0.005072 0.002500 NO RMS Force 0.000900 0.001667 YES Maximum Displacement 1.539062 0.010000 NO RMS Displacement 0.305217 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.853869 0.000000 3 P 2.893358 5.346707 0.000000 4 O 1.600535 1.673498 4.066334 0.000000 5 O 1.652626 3.753596 1.621465 2.520991 0.000000 6 O 3.966282 1.588832 6.475831 2.460210 4.877989 7 O 1.583565 3.988697 3.226103 2.492180 2.554143 8 O 3.135497 1.598939 5.895071 2.559871 4.466420 9 O 3.731822 5.887298 1.592585 4.956023 2.561069 10 O 4.071498 6.128469 1.590826 4.845482 2.520548 11 O 9.168272 7.053443 11.191993 7.583401 9.708316 12 O 7.849854 5.635046 9.583110 6.276505 8.092393 13 O 6.658997 4.477494 9.129524 5.149183 7.582697 14 O 1.484595 3.086489 3.568037 2.587573 2.614198 15 O 3.530875 1.474399 5.426008 2.629105 3.887687 16 O 3.145283 5.938917 1.491847 4.497353 2.560941 17 O 8.188598 5.448266 10.721131 6.773529 9.102804 18 O 11.100281 8.787040 13.941873 9.969268 12.415135 19 N 8.698455 6.332758 11.319141 7.266746 9.751529 20 N 9.473287 6.940490 12.216242 8.198656 10.635185 21 C 5.280755 2.630994 7.610885 3.759437 5.993948 22 C 8.062008 5.812002 10.504953 6.544682 8.957451 23 C 6.210549 3.887875 8.450696 4.620792 6.879005 24 C 8.629833 6.251365 10.848168 7.044276 9.291222 25 C 7.573299 5.113359 9.660404 5.982994 8.091561 26 C 8.663284 6.075756 11.312494 7.275250 9.712319 27 C 10.295468 7.947601 13.104205 9.077575 11.558571 28 C 9.504318 7.338831 12.189121 8.152465 10.665800 29 C 10.260351 8.082376 13.036401 8.998572 11.517860 30 H 2.140941 4.836621 2.698664 3.314927 2.574336 31 H 2.691383 2.139919 5.329585 2.661598 4.048548 32 H 4.495064 6.654845 2.141711 5.232579 3.105651 33 H 3.721587 5.923900 2.163652 5.094903 2.945661 34 H 8.880964 6.834183 10.720679 7.296163 9.266233 35 H 8.503759 6.199115 10.149987 6.956812 8.666649 36 H 9.628860 7.026477 12.350713 8.413751 10.770742 37 H 5.349466 2.744846 7.383699 3.877174 5.784926 38 H 5.829879 3.041328 8.304642 4.422734 6.685830 39 H 8.519107 6.514238 10.914034 7.034041 9.423212 40 H 5.925370 3.992908 7.949558 4.337715 6.443844 41 H 9.492697 6.972159 11.750602 7.918233 10.170622 42 H 7.798009 5.136119 9.918696 6.254685 8.324025 43 H 9.660013 7.690991 12.270010 8.306957 10.792178 44 H 10.992851 8.959249 13.781714 9.784687 12.300313 6 7 8 9 10 6 O 0.000000 7 O 4.683066 0.000000 8 O 2.504719 4.101609 0.000000 9 O 7.235991 4.438691 6.313910 0.000000 10 O 7.087563 4.343246 6.980540 2.441754 0.000000 11 O 5.548016 9.458948 7.916571 12.168495 11.249651 12 O 4.453348 8.477532 6.833696 10.369773 9.521347 13 O 2.907775 6.973423 4.974542 10.047073 9.582414 14 O 4.463618 2.648053 2.759155 3.836900 4.959768 15 O 2.618053 4.933351 2.649027 5.663061 6.028539 16 O 6.951176 2.774156 6.224407 2.646400 2.631601 17 O 4.340618 8.917488 5.667031 11.278944 11.268315 18 O 7.798881 11.498995 8.239750 14.520944 14.798176 19 N 4.909563 9.036838 6.460495 12.137328 11.865095 20 N 5.869632 10.016276 6.691739 12.797439 12.941963 21 C 1.451144 6.094015 3.553514 8.270030 8.065405 22 C 4.263253 8.352828 6.262272 11.419989 10.899086 23 C 2.407641 6.743725 4.792234 9.296082 8.755582 24 C 4.773503 9.072905 6.982054 11.704176 11.059786 25 C 3.787865 8.205528 6.057844 10.419825 9.831334 26 C 4.855975 9.216610 6.106813 11.961813 11.921922 27 C 6.835762 10.672688 7.555829 13.756062 13.884596 28 C 5.927734 9.670015 7.282665 13.070948 12.797471 29 C 6.800564 10.451157 7.800921 13.841855 13.752484 30 H 5.619636 0.997098 4.966600 3.973762 3.851844 31 H 3.342952 3.736516 0.985766 5.625297 6.554589 32 H 7.471857 4.435847 7.500931 3.229894 0.972530 33 H 7.349394 4.436041 6.103161 0.974187 3.330456 34 H 5.413151 9.227382 7.865134 11.683036 10.667031 35 H 5.139890 9.238898 7.404617 10.834693 10.039627 36 H 6.134106 10.299457 6.707909 12.810433 13.112997 37 H 2.079913 6.340051 3.949642 7.931185 7.700724 38 H 2.088310 6.693996 3.534667 8.849686 8.883695 39 H 4.933544 8.620783 6.947638 11.939907 11.271825 40 H 2.585491 6.325389 5.086887 8.917521 8.120283 41 H 5.564286 10.014714 7.615668 12.527604 11.983505 42 H 4.000338 8.596966 5.994429 10.527677 10.150058 43 H 6.209338 9.672088 7.718282 13.261018 12.817594 44 H 7.682403 11.068359 8.599870 14.631401 14.526480 11 12 13 14 15 11 O 0.000000 12 O 2.588415 0.000000 13 O 3.186262 3.504950 0.000000 14 O 9.954450 8.607390 7.229746 0.000000 15 O 7.486517 5.634554 5.307674 3.600577 0.000000 16 O 11.670188 10.332083 9.459064 3.805060 6.334382 17 O 4.381265 4.284503 2.979365 8.311611 5.761380 18 O 7.511824 8.529031 6.106935 10.941773 9.474611 19 N 3.608607 4.770093 2.365453 9.029299 7.060036 20 N 5.671407 6.330831 4.191346 9.441975 7.504434 21 C 4.626874 3.339338 2.417395 5.701403 3.029655 22 C 2.398774 3.592294 1.403618 8.610531 6.525058 23 C 3.180351 2.412533 1.431094 6.852306 4.410618 24 C 1.413353 2.456599 2.388551 9.236857 6.656064 25 C 2.423543 1.426545 2.396383 8.169465 5.305123 26 C 4.422230 4.970393 2.968938 8.800615 6.617021 27 C 6.322338 7.393026 4.942353 10.267297 8.664627 28 C 4.413843 5.991492 3.365122 9.820944 8.207708 29 C 5.678300 7.160392 4.514490 10.413523 8.943899 30 H 10.326246 9.281947 7.932656 3.064242 5.627466 31 H 8.839335 7.672951 5.918318 1.932581 2.954346 32 H 11.389917 9.802179 9.809841 5.520768 6.703202 33 H 12.509659 10.780429 10.199002 3.482036 5.776277 34 H 0.975399 1.891295 3.492626 9.733271 7.140426 35 H 3.105147 0.968130 4.286736 9.190368 6.001163 36 H 6.378674 6.729549 4.850143 9.463952 7.448559 37 H 5.001843 3.151375 3.361792 5.780754 2.597721 38 H 4.956964 3.924240 2.598598 6.004521 3.398643 39 H 2.367196 4.159425 2.055757 9.170334 7.338189 40 H 3.273699 2.405749 2.064276 6.781692 4.548040 41 H 2.079820 3.083385 3.238863 9.994925 7.271246 42 H 3.292630 2.083362 3.000054 8.221027 5.128706 43 H 4.213383 6.102440 3.504069 10.111184 8.640619 44 H 6.424539 8.097656 5.381742 11.149660 9.895149 16 17 18 19 20 16 O 0.000000 17 O 11.261819 0.000000 18 O 14.126856 4.573219 0.000000 19 N 11.617007 2.306090 4.063373 0.000000 20 N 12.556978 2.286535 2.288065 2.336092 0.000000 21 C 8.233167 3.223157 7.251813 4.175325 5.114820 22 C 10.843351 2.796915 5.541091 1.480658 3.704131 23 C 8.979901 3.180416 7.118464 3.430838 4.993195 24 C 11.361900 2.969849 6.419450 2.564359 4.416583 25 C 10.312177 2.911566 7.139279 3.452935 4.929765 26 C 11.714749 1.224697 3.592897 1.398788 1.379956 27 C 13.313292 3.622433 1.218483 2.847971 1.415639 28 C 12.347122 3.547494 3.579147 1.381635 2.676753 29 C 13.157336 4.071094 2.398696 2.408167 2.387659 30 H 1.896100 9.887378 12.483008 10.022942 11.010092 31 H 5.610040 6.629183 9.067935 7.432562 7.608449 32 H 2.664848 11.701470 15.164780 12.129516 13.336229 33 H 2.812507 11.325497 14.341761 12.198380 12.718716 34 H 11.280463 4.755687 8.287606 4.345003 6.325548 35 H 10.990215 4.489736 8.805201 5.255627 6.590920 36 H 12.754540 2.474717 2.484294 3.242838 1.014958 37 H 8.185885 3.801258 8.090007 5.049607 5.888502 38 H 8.898830 2.432062 6.375293 3.754896 4.246529 39 H 11.147700 3.841108 5.923222 2.053608 4.388505 40 H 8.459288 4.268985 8.081952 4.268174 6.018303 41 H 12.305966 2.791392 6.011718 2.627394 4.064985 42 H 10.650246 2.368530 6.853742 3.627403 4.581678 43 H 12.356658 4.384140 4.511697 2.081504 3.759512 44 H 13.811732 5.153148 2.706207 3.389932 3.378418 21 22 23 24 25 21 C 0.000000 22 C 3.517348 0.000000 23 C 1.516123 2.355532 0.000000 24 C 3.689333 1.547081 2.432763 0.000000 25 C 2.533738 2.443252 1.542530 1.549408 0.000000 26 C 3.964594 2.481733 3.671600 3.111771 3.563460 27 C 6.246211 4.325760 5.984164 5.243670 6.009879 28 C 5.398480 2.479364 4.625522 3.667291 4.748205 29 C 6.305678 3.744275 5.747204 4.842952 5.852695 30 H 7.006476 9.308382 7.655998 9.991111 9.093100 31 H 4.451138 7.226258 5.700563 7.940086 6.974956 32 H 8.488714 11.108840 9.044543 11.302119 10.150675 33 H 8.434880 11.584758 9.537849 11.962120 10.708810 34 H 4.480427 3.042907 3.086576 1.912070 2.259655 35 H 3.908867 4.236620 3.201573 2.916703 1.961592 36 H 5.342274 4.501638 5.462059 5.050506 5.348385 37 H 1.094108 4.328016 2.156557 4.151936 2.726920 38 H 1.092721 3.493513 2.144439 3.786038 2.839220 39 H 4.386558 1.092508 3.100673 2.147921 3.260251 40 H 2.151344 2.992371 1.096265 2.989824 2.160530 41 H 4.360214 2.204842 3.326235 1.099484 2.206688 42 H 2.574833 3.023444 2.192528 2.185705 1.091540 43 H 5.790414 2.590948 4.817575 3.804712 5.008719 44 H 7.286009 4.606124 6.681771 5.736896 6.830865 26 27 28 29 30 26 C 0.000000 27 C 2.519856 0.000000 28 C 2.416975 2.432265 0.000000 29 C 2.846444 1.457234 1.349920 0.000000 30 H 10.207291 11.665738 10.651597 11.437434 0.000000 31 H 7.074171 8.439827 8.218255 8.701820 4.487863 32 H 12.292302 14.222112 13.003682 13.995145 3.853090 33 H 11.971681 13.640334 13.088903 13.779839 3.986486 34 H 5.010660 7.098977 5.270796 6.539549 10.052372 35 H 5.285027 7.717766 6.508759 7.603069 10.028233 36 H 2.030906 2.074097 3.691385 3.309035 11.281684 37 H 4.732597 7.111222 6.338650 7.248218 7.176980 38 H 3.233583 5.447597 4.981977 5.710754 7.631830 39 H 3.338355 4.715445 2.461509 3.811423 9.554009 40 H 4.697819 6.925068 5.336753 6.541232 7.182094 41 H 2.908345 4.907116 3.675505 4.663451 10.946480 42 H 3.309893 5.814918 4.995393 5.922233 9.490910 43 H 3.359153 3.435102 1.085488 2.131834 10.629347 44 H 3.928494 2.188338 2.127531 1.082097 12.040244 31 32 33 34 35 31 H 0.000000 32 H 7.108460 0.000000 33 H 5.310496 4.042713 0.000000 34 H 8.750251 10.810844 12.084687 0.000000 35 H 8.233647 10.370726 11.257239 2.432389 0.000000 36 H 7.584217 13.572280 12.694443 6.952171 6.892006 37 H 4.730479 8.190421 8.169651 4.666551 3.547673 38 H 4.481323 9.354915 8.916550 4.971918 4.357758 39 H 7.881492 11.392340 12.125002 3.139809 4.862963 40 H 5.907231 8.326338 9.244081 2.972654 3.326654 41 H 8.588174 12.269971 12.759566 2.625904 3.231365 42 H 6.909653 10.560544 10.770225 3.186124 2.172379 43 H 8.634743 12.944060 13.320300 5.104674 6.702491 44 H 9.466543 14.726994 14.547409 7.326581 8.566364 36 37 38 39 40 36 H 0.000000 37 H 6.006842 0.000000 38 H 4.359013 1.792945 0.000000 39 H 5.286547 5.207481 4.480416 0.000000 40 H 6.532992 2.543873 3.048841 3.438367 0.000000 41 H 4.629183 4.754704 4.233221 2.810097 4.010047 42 H 4.810434 2.604002 2.549312 3.993932 3.007714 43 H 4.773536 6.739135 5.558249 2.098883 5.334790 44 H 4.222249 8.257131 6.726037 4.473295 7.404440 41 42 43 44 41 H 0.000000 42 H 2.368733 0.000000 43 H 3.983794 5.462004 0.000000 44 H 5.572100 6.962220 2.489735 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.787477 -0.892991 0.409208 2 15 0 -1.262747 -0.503498 -0.863036 3 15 0 -6.437225 0.257708 0.247197 4 8 0 -2.389050 -0.120312 0.313911 5 8 0 -4.847894 0.279137 -0.073293 6 8 0 0.025000 0.062067 -0.123963 7 8 0 -4.023541 -1.011897 1.970557 8 8 0 -1.115284 -2.088615 -0.713826 9 8 0 -7.139450 -0.236506 -1.094057 10 8 0 -6.838144 1.797005 0.223598 11 8 0 4.259315 3.457363 1.026263 12 8 0 2.425752 3.755748 -0.776209 13 8 0 2.655284 0.705799 0.935457 14 8 0 -3.859830 -2.114497 -0.431454 15 8 0 -1.590391 0.063016 -2.184234 16 8 0 -6.709560 -0.498495 1.504017 17 8 0 4.130536 -0.103334 -1.523313 18 8 0 7.001838 -3.421329 -0.234563 19 7 0 4.869287 -0.080525 0.661127 20 7 0 5.566455 -1.740872 -0.827003 21 6 0 1.074443 0.704288 -0.893406 22 6 0 4.008188 1.071814 1.011799 23 6 0 1.912116 1.547315 0.047998 24 6 0 4.207850 2.344999 0.155881 25 6 0 2.928347 2.422097 -0.714516 26 6 0 4.807869 -0.604324 -0.634431 27 6 0 6.388984 -2.423205 0.101384 28 6 0 5.635351 -0.692125 1.634783 29 6 0 6.383523 -1.794212 1.415868 30 1 0 -4.999030 -0.969837 2.172687 31 1 0 -2.002931 -2.510087 -0.792432 32 1 0 -7.050969 2.115954 1.117349 33 1 0 -7.136006 -1.206498 -1.184304 34 1 0 3.573978 4.066779 0.694108 35 1 0 2.747323 4.167478 -1.591283 36 1 0 5.510817 -2.144056 -1.756781 37 1 0 0.614060 1.333692 -1.660849 38 1 0 1.704442 -0.057293 -1.359385 39 1 0 4.275811 1.319108 2.041749 40 1 0 1.261355 2.199774 0.641802 41 1 0 5.115948 2.282441 -0.460811 42 1 0 3.122296 2.031289 -1.715071 43 1 0 5.594382 -0.212653 2.607775 44 1 0 6.973391 -2.245650 2.202756 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2898542 0.0486495 0.0450731 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3634.7312707316 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.16804106 A.U. after 15 cycles Convg = 0.3620D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010712818 RMS 0.001377373 Step number 25 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.23D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00166 0.00250 0.00299 0.00496 0.00723 Eigenvalues --- 0.01174 0.01287 0.01991 0.02216 0.02427 Eigenvalues --- 0.02509 0.02599 0.02637 0.02670 0.02798 Eigenvalues --- 0.02810 0.02843 0.03372 0.03627 0.04379 Eigenvalues --- 0.04450 0.04726 0.05128 0.05275 0.05309 Eigenvalues --- 0.05386 0.05458 0.05480 0.05511 0.05607 Eigenvalues --- 0.05753 0.05791 0.05979 0.06095 0.06495 Eigenvalues --- 0.06661 0.07441 0.07877 0.08620 0.10982 Eigenvalues --- 0.11580 0.13147 0.13741 0.13875 0.14468 Eigenvalues --- 0.14792 0.15123 0.15201 0.15312 0.15598 Eigenvalues --- 0.15859 0.15956 0.15998 0.16003 0.16027 Eigenvalues --- 0.16058 0.16263 0.16614 0.16697 0.16901 Eigenvalues --- 0.17563 0.17823 0.18376 0.19717 0.21106 Eigenvalues --- 0.21330 0.21775 0.21938 0.22092 0.22296 Eigenvalues --- 0.22398 0.22977 0.23251 0.23533 0.24075 Eigenvalues --- 0.24622 0.24988 0.25077 0.25332 0.26376 Eigenvalues --- 0.27872 0.28299 0.32685 0.33468 0.33680 Eigenvalues --- 0.33894 0.34299 0.34335 0.35021 0.36273 Eigenvalues --- 0.37703 0.37989 0.40457 0.41462 0.44629 Eigenvalues --- 0.47904 0.48493 0.49229 0.50385 0.51295 Eigenvalues --- 0.51562 0.51817 0.54545 0.56547 0.58152 Eigenvalues --- 0.61006 0.61528 0.62221 0.65326 0.76907 Eigenvalues --- 0.77038 0.77882 0.78895 0.91802 0.92005 Eigenvalues --- 0.93634 0.94418 0.94711 0.95733 0.97405 Eigenvalues --- 0.98599 0.99570 0.99970 1.00044 1.01114 Eigenvalues --- 1.069151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.873 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.81694 0.18306 Cosine: 0.873 > 0.500 Length: 1.146 GDIIS step was calculated using 2 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.11267178 RMS(Int)= 0.00269305 Iteration 2 RMS(Cart)= 0.00652203 RMS(Int)= 0.00005324 Iteration 3 RMS(Cart)= 0.00001342 RMS(Int)= 0.00005292 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005292 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02457 -0.00143 0.00090 -0.00208 -0.00118 3.02339 R2 3.12301 -0.00586 -0.00069 -0.00150 -0.00219 3.12082 R3 2.99250 0.00161 0.00123 0.00029 0.00152 2.99402 R4 2.80548 -0.00071 -0.00178 0.00320 0.00142 2.80690 R5 3.16245 0.00378 -0.00417 0.01094 0.00677 3.16922 R6 3.00246 0.00056 -0.00000 0.00189 0.00189 3.00435 R7 3.02156 -0.00077 0.00128 -0.00379 -0.00251 3.01905 R8 2.78621 -0.00085 -0.00035 0.00091 0.00055 2.78676 R9 3.06412 0.00019 -0.00052 0.00184 0.00132 3.06544 R10 3.00955 0.00070 0.00057 -0.00037 0.00020 3.00975 R11 3.00623 0.00138 0.00078 0.00120 0.00198 3.00820 R12 2.81918 -0.00257 -0.00063 -0.00024 -0.00088 2.81830 R13 2.74227 0.00049 -0.00057 0.00198 0.00141 2.74367 R14 1.88424 -0.00427 -0.00133 -0.00157 -0.00290 1.88134 R15 1.86283 0.00058 -0.00205 0.00529 0.00324 1.86607 R16 1.84095 -0.00110 -0.00028 -0.00042 -0.00070 1.84025 R17 1.83782 -0.00073 -0.00021 0.00020 -0.00001 1.83781 R18 2.67085 0.00034 -0.00177 0.01136 0.00958 2.68044 R19 1.84324 0.00236 -0.00024 0.00335 0.00310 1.84634 R20 2.69578 0.00271 0.00036 -0.00076 -0.00040 2.69538 R21 1.82950 0.00115 -0.00016 0.00305 0.00289 1.83240 R22 2.65245 0.00248 0.00230 0.00254 0.00496 2.65741 R23 2.70438 0.00063 -0.00112 0.00776 0.00662 2.71099 R24 2.31434 -0.00025 -0.00065 0.00146 0.00081 2.31515 R25 2.30260 -0.00022 -0.00003 0.00024 0.00021 2.30281 R26 2.79804 -0.00096 -0.00267 0.00260 -0.00007 2.79797 R27 2.64333 -0.00147 0.00071 -0.00319 -0.00247 2.64085 R28 2.61091 0.00011 0.00061 -0.00123 -0.00063 2.61028 R29 2.60774 -0.00132 -0.00008 -0.00036 -0.00044 2.60730 R30 2.67517 -0.00067 -0.00036 -0.00027 -0.00063 2.67454 R31 1.91799 -0.00055 -0.00005 -0.00069 -0.00074 1.91725 R32 2.86506 -0.00024 -0.00013 -0.00123 -0.00136 2.86370 R33 2.06756 0.00001 0.00003 -0.00025 -0.00021 2.06735 R34 2.06494 -0.00053 0.00027 -0.00186 -0.00159 2.06335 R35 2.92356 -0.00064 -0.00009 0.00027 0.00028 2.92384 R36 2.06454 0.00084 0.00057 -0.00019 0.00038 2.06492 R37 2.91496 0.00005 -0.00109 0.00116 -0.00007 2.91489 R38 2.07164 0.00073 0.00069 -0.00081 -0.00012 2.07153 R39 2.92796 0.00429 0.00019 0.00117 0.00131 2.92927 R40 2.07772 -0.00159 0.00012 -0.00556 -0.00544 2.07228 R41 2.06271 -0.00090 -0.00025 0.00144 0.00119 2.06391 R42 2.75377 -0.00174 -0.00030 -0.00132 -0.00161 2.75216 R43 2.55098 -0.00028 -0.00021 0.00037 0.00016 2.55114 R44 2.05128 -0.00057 -0.00014 -0.00063 -0.00077 2.05051 R45 2.04487 -0.00035 0.00003 -0.00089 -0.00086 2.04400 A1 1.77302 0.00261 -0.00397 0.01479 0.01082 1.78383 A2 1.79795 0.00035 -0.00036 -0.00690 -0.00727 1.79067 A3 1.98895 0.00126 0.00321 -0.00118 0.00202 1.99098 A4 1.81880 -0.00203 0.00029 0.00360 0.00391 1.82271 A5 1.96814 -0.00035 0.00026 -0.00550 -0.00526 1.96288 A6 2.08205 -0.00139 -0.00024 -0.00193 -0.00216 2.07988 A7 1.70806 0.00011 0.00127 -0.00397 -0.00271 1.70535 A8 1.79613 0.00161 0.00129 0.00279 0.00407 1.80020 A9 1.97433 -0.00028 0.00091 0.00028 0.00119 1.97552 A10 1.80774 -0.00007 -0.00278 0.00961 0.00685 1.81458 A11 2.04898 0.00021 0.00141 -0.00484 -0.00341 2.04557 A12 2.07719 -0.00118 -0.00170 -0.00299 -0.00469 2.07251 A13 1.84402 0.00063 -0.00258 0.00144 -0.00114 1.84287 A14 1.80422 0.00034 -0.00020 0.00031 0.00010 1.80432 A15 1.93066 -0.00205 0.00353 -0.00522 -0.00169 1.92897 A16 1.74838 -0.00006 0.00152 -0.00109 0.00043 1.74881 A17 2.06203 0.00024 -0.00208 0.00101 -0.00107 2.06096 A18 2.04537 0.00109 -0.00044 0.00378 0.00334 2.04872 A19 2.11691 0.00659 0.00532 0.01777 0.02309 2.14000 A20 2.16743 -0.01071 0.00204 -0.01128 -0.00924 2.15818 A21 2.09097 0.00018 -0.00033 0.00363 0.00330 2.09427 A22 1.92042 -0.00033 0.00117 -0.00191 -0.00074 1.91968 A23 1.91068 0.00093 0.00294 -0.00080 0.00214 1.91282 A24 1.96649 -0.00037 -0.00223 0.00484 0.00261 1.96910 A25 1.93784 0.00031 0.00076 -0.00341 -0.00266 1.93518 A26 1.83013 0.00269 0.00191 -0.00078 0.00113 1.83126 A27 1.89333 0.00062 0.00102 -0.00675 -0.00573 1.88761 A28 1.96160 0.00026 -0.00180 -0.00287 -0.00476 1.95684 A29 2.07745 0.00184 -0.00086 0.01133 0.01045 2.08790 A30 2.09447 -0.00138 0.00034 -0.00796 -0.00765 2.08682 A31 2.10748 -0.00044 -0.00015 -0.00101 -0.00120 2.10628 A32 2.24575 0.00009 0.00026 -0.00057 -0.00033 2.24543 A33 2.00962 -0.00003 -0.00007 -0.00044 -0.00051 2.00911 A34 2.02768 -0.00005 -0.00020 0.00111 0.00091 2.02859 A35 1.89274 -0.00080 0.00016 -0.00493 -0.00477 1.88797 A36 1.89886 0.00113 0.00080 0.00388 0.00466 1.90352 A37 1.91199 -0.00048 -0.00025 -0.00200 -0.00224 1.90974 A38 1.92640 -0.00095 0.00001 -0.00552 -0.00550 1.92089 A39 1.91111 0.00120 -0.00040 0.00926 0.00886 1.91997 A40 1.92241 -0.00012 -0.00032 -0.00080 -0.00110 1.92131 A41 1.92274 0.00070 -0.00059 0.00455 0.00383 1.92658 A42 1.88484 0.00046 -0.00012 0.00243 0.00234 1.88718 A43 1.92454 -0.00081 -0.00056 -0.00603 -0.00657 1.91797 A44 2.02016 -0.00035 -0.00014 0.00790 0.00768 2.02784 A45 1.83069 -0.00036 0.00174 -0.00631 -0.00454 1.82614 A46 1.87934 0.00027 -0.00033 -0.00367 -0.00396 1.87538 A47 1.92304 -0.00019 -0.00039 0.00568 0.00540 1.92844 A48 1.87329 -0.00040 -0.00086 -0.00882 -0.00993 1.86336 A49 1.89899 0.00053 0.00253 -0.00718 -0.00459 1.89440 A50 1.95238 0.00129 0.00066 0.01051 0.01135 1.96373 A51 1.91696 -0.00117 -0.00028 -0.00881 -0.00917 1.90779 A52 1.89791 -0.00003 -0.00162 0.00826 0.00662 1.90453 A53 1.88777 -0.00021 -0.00340 0.01131 0.00799 1.89576 A54 1.91437 0.00179 0.00206 -0.00339 -0.00133 1.91304 A55 1.93919 -0.00143 -0.00011 -0.00463 -0.00473 1.93446 A56 1.81849 -0.00103 0.00021 -0.00721 -0.00710 1.81139 A57 1.94989 -0.00030 -0.00037 0.00173 0.00137 1.95126 A58 1.94959 0.00123 0.00147 0.00238 0.00393 1.95351 A59 1.89594 -0.00108 0.00029 0.00133 0.00169 1.89764 A60 1.94095 0.00082 0.00134 0.00199 0.00342 1.94437 A61 1.93658 -0.00000 0.00183 -0.00404 -0.00230 1.93427 A62 1.81124 0.00054 -0.00136 0.00050 -0.00120 1.81003 A63 1.94673 -0.00005 0.00001 -0.00743 -0.00726 1.93946 A64 1.92878 -0.00021 -0.00228 0.00782 0.00563 1.93441 A65 2.14520 0.00023 0.00004 0.00105 0.00111 2.14631 A66 2.14083 -0.00056 0.00031 -0.00255 -0.00222 2.13861 A67 1.99712 0.00035 -0.00037 0.00143 0.00107 1.99820 A68 2.10163 0.00001 0.00003 0.00025 0.00029 2.10192 A69 2.21951 -0.00013 -0.00021 0.00010 -0.00011 2.21940 A70 1.96204 0.00012 0.00017 -0.00035 -0.00018 1.96186 A71 2.15846 0.00005 -0.00012 0.00104 0.00091 2.15937 A72 1.99898 -0.00006 -0.00036 0.00147 0.00111 2.00010 A73 2.12574 0.00001 0.00048 -0.00251 -0.00202 2.12372 A74 2.09526 -0.00015 0.00006 -0.00047 -0.00042 2.09484 A75 2.06444 0.00025 -0.00001 0.00127 0.00127 2.06571 A76 2.12327 -0.00009 -0.00003 -0.00082 -0.00084 2.12243 D1 -1.91769 0.00055 -0.05073 0.11507 0.06429 -1.85339 D2 2.48522 0.00181 -0.04974 0.10867 0.05894 2.54416 D3 0.20391 0.00246 -0.05139 0.11739 0.06603 0.26994 D4 -2.79327 0.00178 0.02499 -0.02663 -0.00166 -2.79494 D5 -0.92923 0.00242 0.02340 -0.02815 -0.00474 -0.93398 D6 1.35391 -0.00119 0.02350 -0.03169 -0.00818 1.34574 D7 2.56898 0.00090 0.01072 -0.00266 0.00805 2.57702 D8 0.72357 -0.00139 0.01503 -0.01745 -0.00241 0.72115 D9 -1.49043 0.00192 0.01459 -0.01174 0.00286 -1.48757 D10 -2.74631 0.00123 0.02779 -0.02144 0.00635 -2.73996 D11 -0.89717 0.00153 0.02551 -0.01189 0.01361 -0.88356 D12 1.36675 0.00104 0.02491 -0.01343 0.01148 1.37823 D13 -2.50319 0.00090 -0.00164 0.01336 0.01172 -2.49147 D14 1.94059 -0.00080 -0.00276 0.00957 0.00680 1.94739 D15 -0.38780 0.00073 0.00104 0.00867 0.00971 -0.37809 D16 0.96067 0.00070 0.04403 -0.05889 -0.01488 0.94579 D17 2.73259 0.00127 0.04495 -0.05959 -0.01461 2.71798 D18 -1.23848 0.00052 0.04290 -0.05959 -0.01670 -1.25518 D19 -1.76933 0.00080 -0.04096 0.08090 0.03993 -1.72940 D20 2.68501 0.00055 -0.04171 0.08152 0.03980 2.72480 D21 0.48154 0.00018 -0.04309 0.07973 0.03665 0.51819 D22 1.44370 -0.00183 0.02533 -0.06015 -0.03483 1.40887 D23 -2.96992 -0.00131 0.02492 -0.05981 -0.03489 -3.00481 D24 -0.72713 0.00022 0.02423 -0.05510 -0.03086 -0.75799 D25 -1.91778 0.00108 -0.01597 0.02873 0.01276 -1.90502 D26 2.46417 0.00033 -0.01364 0.02746 0.01381 2.47798 D27 0.21053 -0.00063 -0.01188 0.02457 0.01268 0.22321 D28 2.80628 -0.00059 0.01052 -0.01910 -0.00859 2.79769 D29 0.71048 0.00036 0.00994 -0.01181 -0.00186 0.70862 D30 -1.39193 0.00010 0.00999 -0.01200 -0.00201 -1.39394 D31 -2.18857 -0.00122 -0.01349 -0.02757 -0.04104 -2.22961 D32 -0.21563 -0.00164 -0.01402 -0.03181 -0.04587 -0.26150 D33 1.94847 0.00021 -0.01073 -0.03438 -0.04508 1.90340 D34 -2.61047 0.00001 0.00563 -0.07271 -0.06724 -2.67772 D35 1.69000 -0.00047 0.00638 -0.07514 -0.06862 1.62138 D36 -0.46447 -0.00078 0.00705 -0.08374 -0.07668 -0.54115 D37 -2.15882 0.00003 -0.02065 -0.03276 -0.05343 -2.21226 D38 0.06278 0.00038 -0.02132 -0.01789 -0.03929 0.02349 D39 2.11191 0.00053 -0.02209 -0.02424 -0.04634 2.06557 D40 2.30259 0.00130 0.02310 0.05063 0.07363 2.37622 D41 0.17280 0.00009 0.02305 0.03993 0.06281 0.23561 D42 -1.87806 0.00007 0.02411 0.03878 0.06278 -1.81528 D43 1.11996 0.00144 0.00023 0.07063 0.07088 1.19084 D44 -1.02419 0.00052 0.00097 0.05777 0.05873 -0.96546 D45 -3.09233 0.00064 0.00025 0.06225 0.06251 -3.02982 D46 -1.92892 0.00126 0.00695 0.04182 0.04878 -1.88014 D47 2.21011 0.00034 0.00769 0.02896 0.03663 2.24674 D48 0.14196 0.00045 0.00697 0.03345 0.04041 0.18237 D49 0.07889 0.00093 0.00361 -0.00786 -0.00433 0.07456 D50 -3.05413 -0.00052 -0.00116 0.00127 0.00002 -3.05411 D51 3.12707 0.00107 -0.00312 0.02079 0.01768 -3.13844 D52 -0.00595 -0.00038 -0.00788 0.02992 0.02203 0.01607 D53 3.07008 0.00033 -0.00217 0.00935 0.00707 3.07715 D54 -0.07412 0.00027 -0.00269 0.01058 0.00780 -0.06632 D55 0.02281 0.00002 0.00471 -0.02061 -0.01588 0.00693 D56 -3.12139 -0.00004 0.00419 -0.01938 -0.01516 -3.13655 D57 -3.14119 -0.00093 0.00213 -0.01236 -0.01028 3.13172 D58 -0.00814 0.00052 0.00688 -0.02144 -0.01459 -0.02273 D59 -0.01807 -0.00070 0.00113 -0.00540 -0.00429 -0.02236 D60 3.11497 0.00075 0.00588 -0.01448 -0.00860 3.10637 D61 -3.13765 -0.00013 -0.00030 -0.00074 -0.00103 -3.13868 D62 0.00600 -0.00025 -0.00200 0.00168 -0.00031 0.00569 D63 0.02258 -0.00037 0.00070 -0.00775 -0.00706 0.01552 D64 -3.11696 -0.00049 -0.00100 -0.00533 -0.00634 -3.12330 D65 1.19997 -0.00036 0.00030 -0.00035 -0.00001 1.19996 D66 -3.00093 -0.00015 -0.00061 -0.00084 -0.00147 -3.00241 D67 -0.89173 -0.00015 -0.00240 0.01052 0.00807 -0.88365 D68 -3.00468 -0.00003 0.00139 -0.00189 -0.00044 -3.00512 D69 -0.92240 0.00018 0.00048 -0.00238 -0.00191 -0.92430 D70 1.18681 0.00019 -0.00132 0.00898 0.00764 1.19445 D71 -0.88556 -0.00000 0.00074 -0.00039 0.00040 -0.88515 D72 1.19673 0.00020 -0.00017 -0.00088 -0.00107 1.19566 D73 -2.97725 0.00021 -0.00196 0.01048 0.00848 -2.96877 D74 1.76854 0.00120 0.01174 -0.01354 -0.00174 1.76679 D75 -0.26749 -0.00024 0.01081 -0.01117 -0.00025 -0.26774 D76 -2.37502 -0.00093 0.00911 -0.01051 -0.00133 -2.37635 D77 -2.35062 0.00224 0.01076 0.00008 0.01084 -2.33978 D78 1.89653 0.00079 0.00983 0.00246 0.01234 1.90887 D79 -0.21100 0.00011 0.00813 0.00311 0.01126 -0.19974 D80 -0.30953 0.00176 0.01265 -0.00571 0.00692 -0.30261 D81 -2.34556 0.00031 0.01172 -0.00333 0.00841 -2.33714 D82 1.83009 -0.00037 0.01002 -0.00268 0.00734 1.83743 D83 -2.39561 -0.00098 -0.01577 -0.04826 -0.06397 -2.45958 D84 -0.32903 -0.00025 -0.01480 -0.04510 -0.05986 -0.38889 D85 1.74770 -0.00021 -0.01828 -0.03925 -0.05751 1.69019 D86 1.77618 -0.00126 -0.01513 -0.05587 -0.07095 1.70524 D87 -2.44042 -0.00053 -0.01416 -0.05271 -0.06684 -2.50726 D88 -0.36369 -0.00049 -0.01764 -0.04686 -0.06449 -0.42818 D89 -0.34404 -0.00060 -0.01410 -0.05718 -0.07133 -0.41538 D90 1.72254 0.00013 -0.01314 -0.05402 -0.06723 1.65531 D91 -2.48392 0.00018 -0.01662 -0.04817 -0.06488 -2.54880 D92 0.37063 -0.00016 0.00552 0.02888 0.03438 0.40501 D93 -1.66464 0.00042 0.00532 0.02611 0.03146 -1.63318 D94 2.52954 0.00027 0.00717 0.03070 0.03792 2.56746 D95 2.38806 -0.00013 0.00263 0.03668 0.03932 2.42738 D96 0.35280 0.00045 0.00243 0.03391 0.03640 0.38920 D97 -1.73621 0.00030 0.00428 0.03849 0.04286 -1.69334 D98 -1.78739 -0.00046 0.00311 0.03559 0.03868 -1.74871 D99 2.46053 0.00012 0.00291 0.03282 0.03576 2.49629 D100 0.37153 -0.00003 0.00476 0.03741 0.04222 0.41375 D101 -3.12895 -0.00029 -0.00386 0.01291 0.00905 -3.11989 D102 -0.00935 0.00004 -0.00228 0.01189 0.00960 0.00025 D103 0.01042 -0.00016 -0.00202 0.01029 0.00828 0.01870 D104 3.13001 0.00017 -0.00044 0.00927 0.00883 3.13884 D105 -0.02492 0.00027 0.00065 -0.00124 -0.00060 -0.02552 D106 3.13943 -0.00008 -0.00099 -0.00021 -0.00119 3.13824 D107 3.11946 0.00033 0.00121 -0.00256 -0.00138 3.11808 D108 0.00063 -0.00002 -0.00043 -0.00153 -0.00197 -0.00135 Item Value Threshold Converged? Maximum Force 0.010713 0.002500 NO RMS Force 0.001377 0.001667 YES Maximum Displacement 0.632254 0.010000 NO RMS Displacement 0.112154 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.874817 0.000000 3 P 2.885833 5.339066 0.000000 4 O 1.599910 1.677080 4.072464 0.000000 5 O 1.651467 3.743272 1.622161 2.530679 0.000000 6 O 3.972872 1.589832 6.479209 2.460791 4.881802 7 O 1.584368 4.014611 3.223156 2.485093 2.557724 8 O 3.162564 1.597611 5.881110 2.565834 4.448386 9 O 3.701741 5.868773 1.592689 4.951702 2.560598 10 O 4.077348 6.112052 1.591873 4.872844 2.522014 11 O 9.069891 7.016079 11.080878 7.494976 9.612816 12 O 7.806316 5.599162 9.535640 6.235471 8.049100 13 O 6.652246 4.482751 9.133352 5.143307 7.588914 14 O 1.485349 3.132444 3.549953 2.589358 2.609262 15 O 3.562191 1.474690 5.409004 2.633441 3.865749 16 O 3.141574 5.943923 1.491382 4.490215 2.559652 17 O 8.511753 5.774556 11.019448 7.065221 9.400123 18 O 11.347480 9.033241 14.172940 10.169820 12.640196 19 N 8.772606 6.437218 11.383058 7.329468 9.820908 20 N 9.748605 7.216756 12.470277 8.433022 10.885462 21 C 5.290052 2.635013 7.607531 3.758296 5.990996 22 C 8.053932 5.838466 10.494792 6.535658 8.954414 23 C 6.198131 3.885397 8.442950 4.607159 6.874102 24 C 8.610691 6.270328 10.819263 7.023616 9.271515 25 C 7.570701 5.123285 9.654835 5.976158 8.089940 26 C 8.898141 6.321149 11.526834 7.481933 9.926856 27 C 10.500064 8.163153 13.291936 9.246210 11.744620 28 C 9.518270 7.399381 12.195102 8.159745 10.680572 29 C 10.337950 8.197551 13.102137 9.059373 11.589547 30 H 2.140044 4.856935 2.695953 3.309233 2.577614 31 H 2.718585 2.141428 5.305315 2.663002 4.019641 32 H 4.502386 6.635261 2.140863 5.253210 3.100129 33 H 3.664968 5.885073 2.165200 5.057483 2.930047 34 H 8.793028 6.797206 10.619161 7.219683 9.178987 35 H 8.522760 6.218554 10.169454 6.972595 8.688960 36 H 9.995898 7.376661 12.694138 8.724828 11.104901 37 H 5.364211 2.753844 7.377162 3.878518 5.779120 38 H 5.847517 3.044308 8.298822 4.423950 6.678703 39 H 8.447629 6.496888 10.842719 6.969758 9.363277 40 H 5.883563 3.972881 7.926943 4.302431 6.425711 41 H 9.512398 7.029884 11.752392 7.929871 10.181835 42 H 7.834876 5.172258 9.953487 6.279177 8.359564 43 H 9.570654 7.670895 12.177496 8.224329 10.714106 44 H 11.025869 9.041941 13.803965 9.806265 12.331620 6 7 8 9 10 6 O 0.000000 7 O 4.685037 0.000000 8 O 2.511193 4.179181 0.000000 9 O 7.232716 4.409377 6.245588 0.000000 10 O 7.106697 4.370749 6.959489 2.443073 0.000000 11 O 5.513725 9.299540 7.915913 12.102768 11.162160 12 O 4.429922 8.391793 6.811545 10.369251 9.483890 13 O 2.910031 6.950340 4.993940 10.048136 9.622727 14 O 4.480937 2.647720 2.778298 3.779605 4.943613 15 O 2.616452 4.952733 2.644461 5.666183 5.965396 16 O 6.944362 2.762832 6.256102 2.645246 2.634793 17 O 4.617280 9.210500 6.022227 11.596584 11.542720 18 O 7.968722 11.730422 8.551626 14.753733 15.016079 19 N 4.987134 9.082564 6.603305 12.208917 11.943626 20 N 6.078414 10.270037 7.025248 13.060640 13.178458 21 C 1.451890 6.087509 3.565878 8.278204 8.063118 22 C 4.279308 8.311346 6.319044 11.422673 10.916168 23 C 2.403510 6.701982 4.801046 9.306156 8.770990 24 C 4.782754 9.005229 7.030114 11.711210 11.045077 25 C 3.791360 8.162071 6.079043 10.450426 9.835476 26 C 5.054660 9.425768 6.395036 12.187768 12.125924 27 C 6.988117 10.857909 7.831479 13.945982 14.066754 28 C 5.960284 9.653584 7.387456 13.078979 12.828711 29 C 6.873587 10.503473 7.968148 13.906248 13.834073 30 H 5.619924 0.995563 5.033489 3.944873 3.879322 31 H 3.348199 3.824605 0.987483 5.534526 6.517190 32 H 7.482789 4.469322 7.498695 3.233802 0.972525 33 H 7.313002 4.380112 6.008472 0.973817 3.334551 34 H 5.388248 9.081119 7.861293 11.631149 10.585703 35 H 5.156546 9.206354 7.425895 10.913550 10.060235 36 H 6.396280 10.645159 7.121274 13.168549 13.422780 37 H 2.083838 6.326655 3.963574 7.957224 7.677345 38 H 2.086716 6.710897 3.549344 8.842851 8.869550 39 H 4.911094 8.508590 6.967544 11.881709 11.240359 40 H 2.568033 6.240158 5.075986 8.921445 8.137204 41 H 5.601830 9.982139 7.706933 12.572201 11.986181 42 H 4.016138 8.594460 6.027974 10.600594 10.183543 43 H 6.173665 9.543501 7.738912 13.170970 12.766601 44 H 7.725858 11.074037 8.735072 14.648667 14.572304 11 12 13 14 15 11 O 0.000000 12 O 2.602428 0.000000 13 O 3.199162 3.524307 0.000000 14 O 9.902094 8.604157 7.228526 0.000000 15 O 7.449516 5.581846 5.311215 3.697230 0.000000 16 O 11.497831 10.239016 9.433874 3.807727 6.335045 17 O 4.361409 4.289686 3.063658 8.687219 6.089632 18 O 7.518642 8.545069 6.117523 11.240382 9.745146 19 N 3.618992 4.781414 2.370707 9.134126 7.172362 20 N 5.668961 6.343091 4.226004 9.770360 7.794097 21 C 4.620126 3.309274 2.424175 5.741521 3.028948 22 C 2.409822 3.603788 1.406243 8.627609 6.554589 23 C 3.162371 2.413796 1.434596 6.863526 4.406006 24 C 1.418425 2.459878 2.392770 9.261374 6.679602 25 C 2.427037 1.426332 2.390347 8.206498 5.316549 26 C 4.415113 4.980032 3.017956 9.080861 6.867320 27 C 6.328708 7.407758 4.952701 10.516957 8.899106 28 C 4.431396 6.004205 3.343428 9.860790 8.284106 29 C 5.692589 7.175115 4.501965 10.521962 9.078535 30 H 10.155630 9.190327 7.909070 3.061206 5.640934 31 H 8.826790 7.647018 5.934260 1.950380 2.957971 32 H 11.258512 9.723608 9.838900 5.512692 6.626288 33 H 12.413332 10.754479 10.157219 3.395541 5.782325 34 H 0.977040 1.910984 3.530863 9.690914 7.093306 35 H 3.084976 0.969662 4.291316 9.257002 6.017057 36 H 6.369580 6.739204 4.896533 9.897897 7.816100 37 H 4.976492 3.096383 3.365086 5.845378 2.603108 38 H 4.996473 3.897625 2.613476 6.052024 3.395057 39 H 2.374244 4.172864 2.053578 9.121406 7.325404 40 H 3.209537 2.429917 2.063945 6.761588 4.529441 41 H 2.078705 3.070445 3.241477 10.069789 7.338878 42 H 3.308752 2.082051 2.963086 8.302077 5.180137 43 H 4.240446 6.115646 3.460750 10.041385 8.639834 44 H 6.440596 8.111696 5.357669 11.209103 10.001521 16 17 18 19 20 16 O 0.000000 17 O 11.553293 0.000000 18 O 14.362874 4.571918 0.000000 19 N 11.656242 2.305978 4.063471 0.000000 20 N 12.810866 2.285313 2.288048 2.335600 0.000000 21 C 8.216914 3.486063 7.410078 4.264110 5.305499 22 C 10.796348 2.809536 5.541399 1.480620 3.708095 23 C 8.937745 3.316547 7.174644 3.458626 5.073466 24 C 11.287648 2.945417 6.429422 2.570616 4.416181 25 C 10.267452 2.938234 7.161002 3.458805 4.952451 26 C 11.919685 1.225127 3.592526 1.397478 1.379724 27 C 13.497685 3.621202 1.218592 2.847995 1.415305 28 C 12.323802 3.546447 3.578337 1.381303 2.675127 29 C 13.203894 4.070021 2.397949 2.408536 2.386523 30 H 1.884787 10.178843 12.716901 10.064632 11.263924 31 H 5.646500 6.993254 9.402626 7.574547 7.957139 32 H 2.668309 11.950998 15.370728 12.189178 13.555262 33 H 2.822013 11.628817 14.557359 12.237937 12.965857 34 H 11.118360 4.749443 8.301764 4.365183 6.332927 35 H 10.960227 4.447794 8.786514 5.233072 6.564621 36 H 13.107283 2.471913 2.484959 3.241392 1.014565 37 H 8.163661 4.056217 8.263697 5.134034 6.085765 38 H 8.896939 2.753771 6.583824 3.892759 4.491539 39 H 11.028824 3.846249 5.914959 2.050255 4.384367 40 H 8.384067 4.391747 8.111498 4.264504 6.078112 41 H 12.265799 2.714437 6.027578 2.636490 4.052945 42 H 10.653004 2.359574 6.863901 3.614923 4.586452 43 H 12.220812 4.384130 4.509525 2.081616 3.757623 44 H 13.810569 5.151648 2.706301 3.389338 3.377426 21 22 23 24 25 21 C 0.000000 22 C 3.549962 0.000000 23 C 1.515404 2.356858 0.000000 24 C 3.718095 1.547232 2.432131 0.000000 25 C 2.542795 2.437147 1.542493 1.550101 0.000000 26 C 4.153177 2.488170 3.759078 3.103346 3.583205 27 C 6.392789 4.325894 6.035499 5.252321 6.028474 28 C 5.454452 2.473562 4.625792 3.681348 4.750773 29 C 6.394012 3.740685 5.764320 4.857067 5.862497 30 H 6.996855 9.262639 7.612744 9.916644 9.046010 31 H 4.464610 7.277573 5.706927 7.983453 6.995973 32 H 8.468440 11.104053 9.036451 11.251079 10.120165 33 H 8.418193 11.550752 9.513466 11.940608 10.712207 34 H 4.472819 3.069053 3.087506 1.918422 2.270977 35 H 3.916954 4.217867 3.214835 2.886044 1.958677 36 H 5.570606 4.506406 5.561881 5.044266 5.374270 37 H 1.093994 4.351643 2.151864 4.171679 2.734765 38 H 1.091880 3.563875 2.149612 3.853684 2.856593 39 H 4.390464 1.092708 3.081063 2.145222 3.250610 40 H 2.143982 2.963304 1.096204 2.958345 2.165345 41 H 4.416808 2.203774 3.335052 1.096605 2.207929 42 H 2.595131 2.999694 2.187771 2.190863 1.092172 43 H 5.795519 2.582239 4.785884 3.823809 5.003877 44 H 7.353394 4.599617 6.683969 5.752488 6.837227 26 27 28 29 30 26 C 0.000000 27 C 2.519147 0.000000 28 C 2.414722 2.431296 0.000000 29 C 2.844971 1.456380 1.350004 0.000000 30 H 10.414140 11.850640 10.630271 11.486082 0.000000 31 H 7.369230 8.729880 8.320180 8.872550 4.564238 32 H 12.475916 14.390544 13.018991 14.063284 3.889399 33 H 12.177165 13.808389 13.060009 13.811490 3.938206 34 H 5.015661 7.113364 5.295450 6.560821 9.894524 35 H 5.254046 7.697323 6.490911 7.585795 9.991686 36 H 2.030070 2.074052 3.689393 3.307914 11.630585 37 H 4.916456 7.267295 6.395116 7.341757 7.159310 38 H 3.477718 5.647932 5.093617 5.856105 7.644264 39 H 3.337112 4.707438 2.451052 3.800767 9.435871 40 H 4.763489 6.947657 5.296060 6.519252 7.097150 41 H 2.876504 4.921069 3.708411 4.695125 10.906220 42 H 3.305700 5.820540 4.986483 5.921600 9.487072 43 H 3.357328 3.433052 1.085081 2.130383 10.493969 44 H 3.926578 2.188004 2.126731 1.081640 12.041164 31 32 33 34 35 31 H 0.000000 32 H 7.095716 0.000000 33 H 5.195951 4.053498 0.000000 34 H 8.734474 10.683148 12.004359 0.000000 35 H 8.257356 10.342659 11.314334 2.413430 0.000000 36 H 8.022351 13.863352 13.045665 6.952855 6.861515 37 H 4.747432 8.138240 8.181248 4.632024 3.553628 38 H 4.499707 9.330881 8.888256 4.998697 4.355894 39 H 7.890918 11.338316 12.025586 3.164962 4.845033 40 H 5.890618 8.313805 9.208173 2.943555 3.368554 41 H 8.678275 12.232104 12.782073 2.611045 3.175558 42 H 6.950248 10.559719 10.820109 3.205183 2.181546 43 H 8.645432 12.876248 13.186513 5.137081 6.689515 44 H 9.603312 14.760971 14.528244 7.348675 8.550296 36 37 38 39 40 36 H 0.000000 37 H 6.248407 0.000000 38 H 4.637278 1.791471 0.000000 39 H 5.283217 5.199929 4.530519 0.000000 40 H 6.620692 2.534026 3.046815 3.374780 0.000000 41 H 4.602043 4.806806 4.336657 2.809071 3.986801 42 H 4.817297 2.650068 2.560101 3.973560 3.021379 43 H 4.771300 6.743676 5.621629 2.086954 5.252973 44 H 4.221680 8.330959 6.852623 4.459488 7.361968 41 42 43 44 41 H 0.000000 42 H 2.385083 0.000000 43 H 4.029704 5.449357 0.000000 44 H 5.611302 6.960986 2.486725 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.826587 -0.900776 0.427034 2 15 0 -1.317576 -0.512685 -0.921604 3 15 0 -6.466613 0.253265 0.264297 4 8 0 -2.415178 -0.158835 0.296040 5 8 0 -4.881675 0.263689 -0.081054 6 8 0 -0.007734 0.007293 -0.185734 7 8 0 -4.037611 -0.967533 1.995865 8 8 0 -1.194802 -2.103910 -0.848892 9 8 0 -7.182746 -0.337785 -1.029717 10 8 0 -6.880662 1.785361 0.140582 11 8 0 4.116223 3.420531 1.134853 12 8 0 2.362617 3.704291 -0.766983 13 8 0 2.640351 0.594692 0.868253 14 8 0 -3.931367 -2.148972 -0.371272 15 8 0 -1.659711 0.114018 -2.211914 16 8 0 -6.712325 -0.420238 1.572059 17 8 0 4.395671 0.014348 -1.574706 18 8 0 7.250479 -3.281875 -0.200871 19 7 0 4.904206 -0.081238 0.672468 20 7 0 5.813569 -1.617485 -0.833529 21 6 0 1.032284 0.679355 -0.943811 22 6 0 3.973310 1.017925 1.015262 23 6 0 1.884064 1.474824 0.024769 24 6 0 4.150432 2.334867 0.222661 25 6 0 2.900998 2.385521 -0.693396 26 6 0 4.997779 -0.519832 -0.651097 27 6 0 6.572195 -2.324880 0.129366 28 6 0 5.607455 -0.717042 1.677053 29 6 0 6.421622 -1.773609 1.468945 30 1 0 -5.007656 -0.907539 2.211639 31 1 0 -2.093083 -2.508744 -0.914647 32 1 0 -7.071380 2.164580 1.015582 33 1 0 -7.146475 -1.310069 -1.070568 34 1 0 3.444610 4.031441 0.773837 35 1 0 2.753546 4.147720 -1.535612 36 1 0 5.863157 -1.963585 -1.785947 37 1 0 0.566862 1.349862 -1.672251 38 1 0 1.645540 -0.064162 -1.456940 39 1 0 4.180064 1.237251 2.065577 40 1 0 1.234373 2.090879 0.657257 41 1 0 5.082403 2.340163 -0.355219 42 1 0 3.134540 2.005274 -1.690246 43 1 0 5.458722 -0.298528 2.667066 44 1 0 6.958919 -2.243901 2.281400 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2942500 0.0475373 0.0443810 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3621.1781789748 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.16892780 A.U. after 13 cycles Convg = 0.4014D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009045535 RMS 0.001130425 Step number 26 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.26D-01 RLast= 3.71D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00167 0.00252 0.00319 0.00465 0.00711 Eigenvalues --- 0.01141 0.01389 0.02037 0.02228 0.02449 Eigenvalues --- 0.02513 0.02602 0.02636 0.02670 0.02799 Eigenvalues --- 0.02810 0.02831 0.03374 0.03583 0.04315 Eigenvalues --- 0.04458 0.04725 0.04815 0.05250 0.05308 Eigenvalues --- 0.05364 0.05409 0.05477 0.05481 0.05519 Eigenvalues --- 0.05772 0.05777 0.05999 0.06087 0.06495 Eigenvalues --- 0.06637 0.07493 0.07933 0.08659 0.10935 Eigenvalues --- 0.11557 0.13184 0.13768 0.13896 0.14483 Eigenvalues --- 0.14878 0.14921 0.15220 0.15328 0.15513 Eigenvalues --- 0.15829 0.15972 0.15990 0.16005 0.16025 Eigenvalues --- 0.16040 0.16313 0.16547 0.16624 0.16906 Eigenvalues --- 0.17539 0.17808 0.18735 0.20453 0.21102 Eigenvalues --- 0.21337 0.21750 0.21891 0.22145 0.22325 Eigenvalues --- 0.22385 0.22648 0.23172 0.23533 0.24211 Eigenvalues --- 0.24615 0.25016 0.25297 0.25438 0.27152 Eigenvalues --- 0.28077 0.28461 0.32279 0.33644 0.33883 Eigenvalues --- 0.33913 0.34309 0.34493 0.34822 0.36625 Eigenvalues --- 0.37402 0.38967 0.41183 0.41725 0.44642 Eigenvalues --- 0.47685 0.48494 0.48990 0.50769 0.51273 Eigenvalues --- 0.51374 0.51736 0.53573 0.55398 0.56729 Eigenvalues --- 0.60821 0.61061 0.62206 0.65148 0.76876 Eigenvalues --- 0.76984 0.77078 0.78631 0.91373 0.91882 Eigenvalues --- 0.93509 0.94392 0.94912 0.95877 0.97405 Eigenvalues --- 0.98584 0.99321 0.99970 1.00048 1.00393 Eigenvalues --- 1.029841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.378 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.98075 -0.11442 0.13367 Cosine: 0.984 > 0.840 Length: 0.971 GDIIS step was calculated using 3 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.05862504 RMS(Int)= 0.00103738 Iteration 2 RMS(Cart)= 0.00162099 RMS(Int)= 0.00001739 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00001738 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001738 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02339 -0.00281 0.00068 -0.00624 -0.00556 3.01783 R2 3.12082 -0.00507 -0.00046 -0.00613 -0.00659 3.11423 R3 2.99402 0.00077 0.00087 -0.00283 -0.00197 2.99206 R4 2.80690 -0.00095 -0.00132 0.00185 0.00052 2.80743 R5 3.16922 -0.00040 -0.00317 0.00567 0.00250 3.17172 R6 3.00435 -0.00002 -0.00004 -0.00117 -0.00120 3.00314 R7 3.01905 -0.00053 0.00098 -0.00487 -0.00389 3.01516 R8 2.78676 -0.00118 -0.00027 -0.00079 -0.00106 2.78570 R9 3.06544 0.00090 -0.00041 0.00238 0.00197 3.06741 R10 3.00975 0.00046 0.00041 -0.00242 -0.00201 3.00774 R11 3.00820 0.00023 0.00053 -0.00279 -0.00226 3.00594 R12 2.81830 -0.00224 -0.00045 -0.00174 -0.00219 2.81612 R13 2.74367 -0.00086 -0.00045 -0.00131 -0.00175 2.74192 R14 1.88134 -0.00293 -0.00091 -0.00338 -0.00429 1.87705 R15 1.86607 -0.00074 -0.00156 0.00244 0.00088 1.86695 R16 1.84025 -0.00069 -0.00019 -0.00119 -0.00138 1.83887 R17 1.83781 -0.00056 -0.00015 -0.00106 -0.00121 1.83660 R18 2.68044 -0.00325 -0.00148 -0.00554 -0.00702 2.67342 R19 1.84634 0.00066 -0.00024 0.00265 0.00241 1.84875 R20 2.69538 0.00268 0.00027 0.00588 0.00615 2.70153 R21 1.83240 0.00006 -0.00017 0.00121 0.00104 1.83344 R22 2.65741 0.00095 0.00159 0.00202 0.00363 2.66105 R23 2.71099 -0.00152 -0.00094 -0.00026 -0.00121 2.70978 R24 2.31515 -0.00088 -0.00049 0.00010 -0.00038 2.31477 R25 2.30281 -0.00023 -0.00003 0.00008 0.00005 2.30286 R26 2.79797 -0.00344 -0.00195 -0.00322 -0.00516 2.79280 R27 2.64085 -0.00070 0.00057 -0.00277 -0.00221 2.63865 R28 2.61028 0.00071 0.00045 0.00078 0.00122 2.61151 R29 2.60730 -0.00088 -0.00005 -0.00188 -0.00193 2.60537 R30 2.67454 -0.00033 -0.00025 -0.00140 -0.00164 2.67290 R31 1.91725 -0.00029 -0.00002 -0.00090 -0.00092 1.91633 R32 2.86370 -0.00110 -0.00007 -0.00278 -0.00285 2.86085 R33 2.06735 -0.00000 0.00003 0.00006 0.00008 2.06743 R34 2.06335 0.00095 0.00023 0.00150 0.00172 2.06508 R35 2.92384 -0.00144 -0.00007 -0.00345 -0.00350 2.92034 R36 2.06492 0.00093 0.00041 0.00230 0.00270 2.06762 R37 2.91489 -0.00162 -0.00080 -0.00531 -0.00614 2.90875 R38 2.07153 0.00105 0.00051 0.00243 0.00294 2.07446 R39 2.92927 0.00172 0.00012 0.00433 0.00443 2.93370 R40 2.07228 -0.00021 0.00019 -0.00251 -0.00231 2.06997 R41 2.06391 -0.00107 -0.00020 -0.00326 -0.00346 2.06044 R42 2.75216 -0.00087 -0.00019 -0.00279 -0.00297 2.74919 R43 2.55114 -0.00034 -0.00015 -0.00026 -0.00042 2.55072 R44 2.05051 -0.00036 -0.00009 -0.00117 -0.00125 2.04925 R45 2.04400 -0.00003 0.00004 -0.00064 -0.00060 2.04340 A1 1.78383 0.00141 -0.00311 0.01314 0.01002 1.79385 A2 1.79067 0.00130 -0.00012 0.00198 0.00184 1.79252 A3 1.99098 0.00021 0.00231 -0.00211 0.00021 1.99119 A4 1.82271 -0.00223 0.00014 0.00388 0.00399 1.82670 A5 1.96288 -0.00036 0.00029 -0.00923 -0.00896 1.95392 A6 2.07988 -0.00015 -0.00013 -0.00402 -0.00415 2.07573 A7 1.70535 0.00164 0.00098 0.00627 0.00725 1.71260 A8 1.80020 -0.00113 0.00086 -0.00447 -0.00362 1.79658 A9 1.97552 -0.00038 0.00064 -0.00402 -0.00339 1.97213 A10 1.81458 -0.00103 -0.00216 0.00091 -0.00123 1.81335 A11 2.04557 0.00063 0.00109 0.00229 0.00340 2.04897 A12 2.07251 0.00030 -0.00115 -0.00040 -0.00156 2.07095 A13 1.84287 0.00055 -0.00186 0.00232 0.00045 1.84333 A14 1.80432 0.00042 -0.00015 0.00177 0.00162 1.80593 A15 1.92897 -0.00155 0.00261 -0.00436 -0.00176 1.92720 A16 1.74881 -0.00033 0.00110 -0.00196 -0.00086 1.74795 A17 2.06096 0.00032 -0.00150 -0.00157 -0.00307 2.05789 A18 2.04872 0.00073 -0.00039 0.00440 0.00402 2.05274 A19 2.14000 -0.00097 0.00344 0.00276 0.00620 2.14620 A20 2.15818 -0.00905 0.00167 -0.02414 -0.02247 2.13571 A21 2.09427 -0.00089 -0.00031 0.00074 0.00043 2.09469 A22 1.91968 0.00017 0.00087 0.00104 0.00191 1.92159 A23 1.91282 0.00130 0.00210 0.01034 0.01245 1.92526 A24 1.96910 -0.00073 -0.00168 0.00067 -0.00101 1.96809 A25 1.93518 0.00062 0.00060 0.00632 0.00692 1.94210 A26 1.83126 0.00143 0.00137 0.00292 0.00430 1.83556 A27 1.88761 0.00097 0.00086 0.00106 0.00191 1.88952 A28 1.95684 -0.00099 -0.00122 -0.00280 -0.00396 1.95288 A29 2.08790 -0.00224 -0.00083 -0.00054 -0.00131 2.08659 A30 2.08682 0.00175 0.00040 0.00035 0.00081 2.08763 A31 2.10628 0.00046 -0.00009 -0.00003 -0.00008 2.10620 A32 2.24543 0.00009 0.00019 -0.00043 -0.00023 2.24519 A33 2.00911 -0.00005 -0.00004 0.00020 0.00015 2.00926 A34 2.02859 -0.00004 -0.00016 0.00030 0.00013 2.02872 A35 1.88797 0.00049 0.00021 0.00053 0.00074 1.88872 A36 1.90352 0.00032 0.00050 0.00639 0.00690 1.91042 A37 1.90974 -0.00051 -0.00014 -0.00541 -0.00555 1.90419 A38 1.92089 -0.00051 0.00012 -0.00507 -0.00496 1.91594 A39 1.91997 0.00010 -0.00046 0.00350 0.00304 1.92301 A40 1.92131 0.00011 -0.00021 0.00008 -0.00013 1.92118 A41 1.92658 -0.00136 -0.00051 -0.00516 -0.00570 1.92088 A42 1.88718 0.00064 -0.00013 0.00054 0.00046 1.88764 A43 1.91797 0.00033 -0.00028 -0.00134 -0.00163 1.91634 A44 2.02784 -0.00026 -0.00025 -0.00029 -0.00057 2.02727 A45 1.82614 0.00082 0.00136 0.00314 0.00450 1.83065 A46 1.87538 -0.00011 -0.00016 0.00332 0.00315 1.87853 A47 1.92844 -0.00142 -0.00039 -0.00415 -0.00452 1.92392 A48 1.86336 0.00134 -0.00044 0.00404 0.00357 1.86693 A49 1.89440 0.00063 0.00194 0.00591 0.00784 1.90224 A50 1.96373 -0.00065 0.00027 -0.00352 -0.00323 1.96050 A51 1.90779 0.00058 -0.00003 -0.00255 -0.00257 1.90522 A52 1.90453 -0.00042 -0.00131 0.00080 -0.00054 1.90399 A53 1.89576 -0.00198 -0.00264 -0.00897 -0.01162 1.88414 A54 1.91304 0.00231 0.00153 0.00688 0.00837 1.92141 A55 1.93446 -0.00045 0.00001 -0.00449 -0.00456 1.92990 A56 1.81139 -0.00042 0.00029 -0.00006 0.00027 1.81166 A57 1.95126 0.00035 -0.00029 -0.00263 -0.00298 1.94828 A58 1.95351 0.00018 0.00100 0.00929 0.01029 1.96381 A59 1.89764 -0.00108 0.00018 -0.00309 -0.00290 1.89474 A60 1.94437 0.00186 0.00091 0.00890 0.00982 1.95420 A61 1.93427 0.00008 0.00138 0.00438 0.00577 1.94005 A62 1.81003 -0.00053 -0.00097 -0.00223 -0.00324 1.80680 A63 1.93946 0.00057 0.00015 -0.00107 -0.00092 1.93854 A64 1.93441 -0.00092 -0.00178 -0.00727 -0.00906 1.92535 A65 2.14631 -0.00044 0.00001 -0.00038 -0.00042 2.14589 A66 2.13861 0.00073 0.00027 -0.00018 0.00005 2.13865 A67 1.99820 -0.00028 -0.00029 0.00076 0.00042 1.99861 A68 2.10192 -0.00015 0.00002 -0.00008 -0.00007 2.10185 A69 2.21940 -0.00023 -0.00015 -0.00085 -0.00100 2.21840 A70 1.96186 0.00038 0.00013 0.00093 0.00106 1.96292 A71 2.15937 -0.00060 -0.00010 -0.00072 -0.00085 2.15852 A72 2.00010 0.00016 -0.00029 0.00028 -0.00000 2.00009 A73 2.12372 0.00044 0.00039 0.00044 0.00084 2.12455 A74 2.09484 -0.00004 0.00005 -0.00016 -0.00013 2.09471 A75 2.06571 0.00012 -0.00003 0.00108 0.00105 2.06676 A76 2.12243 -0.00008 -0.00001 -0.00075 -0.00076 2.12166 D1 -1.85339 -0.00010 -0.03828 0.09127 0.05298 -1.80041 D2 2.54416 0.00147 -0.03745 0.08252 0.04504 2.58920 D3 0.26994 0.00050 -0.03879 0.08757 0.04880 0.31874 D4 -2.79494 0.00014 0.01828 -0.02108 -0.00283 -2.79776 D5 -0.93398 0.00134 0.01718 -0.01340 0.00379 -0.93019 D6 1.34574 -0.00081 0.01732 -0.02200 -0.00466 1.34107 D7 2.57702 0.00020 0.00767 -0.00399 0.00369 2.58071 D8 0.72115 -0.00107 0.01102 -0.02001 -0.00900 0.71215 D9 -1.48757 0.00151 0.01060 -0.00794 0.00266 -1.48490 D10 -2.73996 0.00141 0.02017 0.00533 0.02549 -2.71447 D11 -0.88356 0.00056 0.01836 0.00712 0.02548 -0.85808 D12 1.37823 -0.00016 0.01797 0.00063 0.01861 1.39684 D13 -2.49147 -0.00027 -0.00143 -0.00939 -0.01081 -2.50228 D14 1.94739 0.00065 -0.00215 -0.00674 -0.00889 1.93850 D15 -0.37809 0.00068 0.00058 -0.00893 -0.00836 -0.38645 D16 0.94579 -0.00073 0.03244 -0.07644 -0.04400 0.90179 D17 2.71798 0.00039 0.03310 -0.07081 -0.03769 2.68028 D18 -1.25518 0.00054 0.03165 -0.06702 -0.03538 -1.29057 D19 -1.72940 0.00007 -0.03068 0.04133 0.01064 -1.71876 D20 2.72480 0.00010 -0.03122 0.04209 0.01086 2.73567 D21 0.51819 -0.00017 -0.03217 0.03812 0.00596 0.52415 D22 1.40887 -0.00159 0.01917 -0.07803 -0.05887 1.35000 D23 -3.00481 -0.00110 0.01887 -0.07617 -0.05730 -3.06211 D24 -0.75799 -0.00021 0.01829 -0.07305 -0.05476 -0.81276 D25 -1.90502 0.00087 -0.01191 0.01443 0.00252 -1.90250 D26 2.47798 0.00027 -0.01023 0.01210 0.00187 2.47985 D27 0.22321 -0.00036 -0.00892 0.01286 0.00394 0.22716 D28 2.79769 -0.00016 0.00785 -0.01658 -0.00872 2.78897 D29 0.70862 -0.00002 0.00729 -0.01445 -0.00716 0.70146 D30 -1.39394 -0.00004 0.00733 -0.01517 -0.00783 -1.40177 D31 -2.22961 -0.00069 -0.00906 -0.06312 -0.07216 -2.30177 D32 -0.26150 -0.00104 -0.00935 -0.06439 -0.07372 -0.33522 D33 1.90340 0.00050 -0.00697 -0.05084 -0.05785 1.84555 D34 -2.67772 -0.00012 0.00541 0.00342 0.00882 -2.66890 D35 1.62138 0.00014 0.00598 0.00306 0.00908 1.63046 D36 -0.54115 -0.00007 0.00662 0.00285 0.00944 -0.53171 D37 -2.21226 0.00067 -0.01405 0.01122 -0.00284 -2.21510 D38 0.02349 -0.00015 -0.01481 0.00759 -0.00724 0.01625 D39 2.06557 0.00026 -0.01524 0.01114 -0.00410 2.06147 D40 2.37622 -0.00044 0.01545 -0.00916 0.00627 2.38249 D41 0.23561 0.00035 0.01563 -0.00495 0.01066 0.24627 D42 -1.81528 -0.00019 0.01639 -0.01109 0.00527 -1.81000 D43 1.19084 -0.00062 -0.00120 -0.01183 -0.01301 1.17783 D44 -0.96546 -0.00016 -0.00042 -0.00802 -0.00846 -0.97392 D45 -3.02982 -0.00045 -0.00102 -0.01421 -0.01524 -3.04506 D46 -1.88014 -0.00025 0.00413 -0.00843 -0.00427 -1.88442 D47 2.24674 0.00021 0.00491 -0.00462 0.00028 2.24702 D48 0.18237 -0.00008 0.00431 -0.01080 -0.00650 0.17588 D49 0.07456 0.00040 0.00272 0.00124 0.00398 0.07854 D50 -3.05411 -0.00066 -0.00084 -0.01550 -0.01632 -3.07042 D51 -3.13844 0.00007 -0.00262 -0.00219 -0.00482 3.13992 D52 0.01607 -0.00098 -0.00618 -0.01893 -0.02511 -0.00904 D53 3.07715 0.00009 -0.00172 0.00891 0.00722 3.08437 D54 -0.06632 -0.00006 -0.00212 0.00395 0.00186 -0.06446 D55 0.00693 0.00058 0.00375 0.01237 0.01611 0.02303 D56 -3.13655 0.00042 0.00335 0.00741 0.01075 -3.12580 D57 3.13172 -0.00027 0.00175 -0.00422 -0.00246 3.12926 D58 -0.02273 0.00077 0.00530 0.01243 0.01774 -0.00499 D59 -0.02236 -0.00017 0.00091 0.00308 0.00400 -0.01836 D60 3.10637 0.00087 0.00446 0.01973 0.02420 3.13057 D61 -3.13868 -0.00012 -0.00020 -0.00008 -0.00027 -3.13895 D62 0.00569 -0.00009 -0.00145 0.00153 0.00008 0.00577 D63 0.01552 -0.00022 0.00065 -0.00745 -0.00679 0.00872 D64 -3.12330 -0.00019 -0.00061 -0.00585 -0.00644 -3.12974 D65 1.19996 -0.00020 0.00022 -0.00818 -0.00795 1.19201 D66 -3.00241 0.00010 -0.00041 -0.00822 -0.00863 -3.01104 D67 -0.88365 -0.00047 -0.00191 -0.01132 -0.01322 -0.89688 D68 -3.00512 0.00019 0.00102 -0.00305 -0.00203 -3.00715 D69 -0.92430 0.00049 0.00039 -0.00309 -0.00270 -0.92701 D70 1.19445 -0.00008 -0.00111 -0.00619 -0.00730 1.18715 D71 -0.88515 0.00006 0.00054 -0.00397 -0.00344 -0.88859 D72 1.19566 0.00035 -0.00010 -0.00401 -0.00411 1.19155 D73 -2.96877 -0.00021 -0.00160 -0.00711 -0.00871 -2.97748 D74 1.76679 0.00187 0.00861 -0.00202 0.00660 1.77339 D75 -0.26774 0.00032 0.00790 -0.00589 0.00202 -0.26572 D76 -2.37635 0.00017 0.00668 -0.01561 -0.00891 -2.38526 D77 -2.33978 0.00040 0.00765 -0.00870 -0.00105 -2.34083 D78 1.90887 -0.00116 0.00694 -0.01256 -0.00562 1.90325 D79 -0.19974 -0.00131 0.00572 -0.02228 -0.01655 -0.21629 D80 -0.30261 0.00120 0.00910 -0.00254 0.00656 -0.29605 D81 -2.33714 -0.00036 0.00839 -0.00640 0.00198 -2.33516 D82 1.83743 -0.00051 0.00717 -0.01612 -0.00895 1.82848 D83 -2.45958 -0.00148 -0.01028 -0.00643 -0.01671 -2.47629 D84 -0.38889 -0.00011 -0.00965 0.00124 -0.00842 -0.39731 D85 1.69019 -0.00122 -0.01224 -0.00915 -0.02139 1.66880 D86 1.70524 -0.00022 -0.00968 -0.00186 -0.01154 1.69370 D87 -2.50726 0.00115 -0.00905 0.00582 -0.00324 -2.51050 D88 -0.42818 0.00004 -0.01164 -0.00458 -0.01622 -0.44440 D89 -0.41538 -0.00023 -0.00893 0.00313 -0.00579 -0.42117 D90 1.65531 0.00114 -0.00830 0.01081 0.00251 1.65782 D91 -2.54880 0.00003 -0.01088 0.00041 -0.01047 -2.55926 D92 0.40501 0.00047 0.00337 0.00906 0.01245 0.41746 D93 -1.63318 0.00116 0.00328 0.00974 0.01306 -1.62012 D94 2.56746 0.00124 0.00451 0.01586 0.02038 2.58784 D95 2.42738 -0.00100 0.00117 0.00176 0.00293 2.43032 D96 0.38920 -0.00031 0.00107 0.00244 0.00354 0.39274 D97 -1.69334 -0.00023 0.00230 0.00856 0.01086 -1.68248 D98 -1.74871 -0.00074 0.00153 0.00344 0.00496 -1.74375 D99 2.49629 -0.00005 0.00144 0.00413 0.00557 2.50186 D100 0.41375 0.00004 0.00266 0.01025 0.01289 0.42663 D101 -3.11989 -0.00036 -0.00299 -0.00777 -0.01076 -3.13066 D102 0.00025 -0.00003 -0.00185 0.00131 -0.00052 -0.00027 D103 0.01870 -0.00039 -0.00164 -0.00951 -0.01114 0.00755 D104 3.13884 -0.00006 -0.00049 -0.00042 -0.00090 3.13794 D105 -0.02552 0.00017 0.00049 0.00309 0.00358 -0.02194 D106 3.13824 -0.00018 -0.00070 -0.00633 -0.00702 3.13122 D107 3.11808 0.00034 0.00091 0.00839 0.00931 3.12739 D108 -0.00135 -0.00001 -0.00027 -0.00103 -0.00129 -0.00264 Item Value Threshold Converged? Maximum Force 0.009046 0.002500 NO RMS Force 0.001130 0.001667 YES Maximum Displacement 0.344446 0.010000 NO RMS Displacement 0.058872 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.878282 0.000000 3 P 2.866135 5.317169 0.000000 4 O 1.596969 1.678401 4.069874 0.000000 5 O 1.647980 3.723008 1.623203 2.535846 0.000000 6 O 3.973825 1.589195 6.487368 2.469105 4.892876 7 O 1.583327 4.030201 3.198248 2.483815 2.558068 8 O 3.150467 1.595552 5.818404 2.561613 4.396362 9 O 3.677480 5.841849 1.591625 4.946535 2.561031 10 O 4.069202 6.101104 1.590675 4.892981 2.523515 11 O 9.065755 7.004804 11.142572 7.496366 9.661599 12 O 7.818419 5.583521 9.604487 6.245442 8.099795 13 O 6.634401 4.472941 9.146990 5.137501 7.603549 14 O 1.485626 3.147767 3.515261 2.587262 2.598720 15 O 3.572415 1.474129 5.381522 2.631187 3.832359 16 O 3.110465 5.915654 1.490224 4.466696 2.558035 17 O 8.475413 5.746356 10.994618 7.040447 9.377090 18 O 11.322478 9.037994 14.139446 10.165459 12.622109 19 N 8.744501 6.426812 11.378714 7.317395 9.820866 20 N 9.717233 7.207754 12.439755 8.419235 10.864525 21 C 5.296094 2.633989 7.626692 3.768772 6.008304 22 C 8.038141 5.831921 10.516185 6.532269 8.975081 23 C 6.201503 3.881957 8.481402 4.616236 6.907924 24 C 8.607698 6.263501 10.863583 7.027728 9.307779 25 C 7.577189 5.115943 9.704039 5.985835 8.129017 26 C 8.859504 6.299214 11.500607 7.458876 9.905919 27 C 10.469071 8.160287 13.261377 9.235602 11.726796 28 C 9.483475 7.390146 12.183511 8.144932 10.676860 29 C 10.300737 8.190408 13.077370 9.044274 11.576556 30 H 2.138795 4.865247 2.668046 3.307216 2.577699 31 H 2.692384 2.148506 5.218572 2.647611 3.948362 32 H 4.498192 6.627508 2.143982 5.273917 3.103604 33 H 3.603967 5.807514 2.163027 5.003201 2.901533 34 H 8.856945 6.838453 10.752157 7.284444 9.294335 35 H 8.533423 6.198319 10.235835 6.979976 8.734722 36 H 9.974322 7.375300 12.664535 8.718923 11.085246 37 H 5.387033 2.757405 7.414736 3.899335 5.809858 38 H 5.845135 3.043096 8.296657 4.428933 6.677980 39 H 8.424242 6.486598 10.864350 6.960215 9.384182 40 H 5.892523 3.968216 7.982743 4.314435 6.473786 41 H 9.514608 7.031143 11.798791 7.939543 10.220574 42 H 7.843750 5.167697 9.997281 6.291039 8.394135 43 H 9.537084 7.662891 12.176017 8.210939 10.719296 44 H 10.988725 9.038104 13.779117 9.792891 12.320452 6 7 8 9 10 6 O 0.000000 7 O 4.696915 0.000000 8 O 2.507858 4.214359 0.000000 9 O 7.230950 4.376932 6.146838 0.000000 10 O 7.150239 4.360431 6.907121 2.440460 0.000000 11 O 5.503529 9.285574 7.902772 12.168005 11.300698 12 O 4.422333 8.392476 6.791660 10.454392 9.610783 13 O 2.899406 6.941870 4.985831 10.046320 9.696848 14 O 4.470796 2.643826 2.748312 3.730055 4.916758 15 O 2.618134 4.957235 2.640971 5.657804 5.925388 16 O 6.929981 2.718010 6.206982 2.640907 2.635990 17 O 4.584364 9.186691 5.981255 11.557231 11.565751 18 O 7.964251 11.735439 8.554439 14.677180 15.034613 19 N 4.972713 9.068347 6.591167 12.181942 12.002096 20 N 6.062517 10.261166 7.008733 12.999364 13.198979 21 C 1.450963 6.097211 3.557672 8.295574 8.118857 22 C 4.271380 8.301675 6.313240 11.430101 11.003696 23 C 2.402178 6.704931 4.796446 9.342735 8.863054 24 C 4.775993 9.000005 7.019884 11.753859 11.155317 25 C 3.785789 8.164010 6.064985 10.504826 9.940701 26 C 5.027626 9.403464 6.364081 12.139000 12.154118 27 C 6.977853 10.853058 7.825869 13.877364 14.092062 28 C 5.947344 9.636336 7.379231 13.036840 12.885366 29 C 6.861349 10.489633 7.961101 13.843823 13.874462 30 H 5.630393 0.993293 5.054470 3.911050 3.858815 31 H 3.343841 3.841815 0.987949 5.412035 6.436325 32 H 7.530604 4.464902 7.464355 3.234021 0.971886 33 H 7.248167 4.325890 5.855531 0.973088 3.333679 34 H 5.433293 9.133899 7.900140 11.772771 10.790470 35 H 5.145367 9.205506 7.397890 11.000122 10.181505 36 H 6.386345 10.647235 7.110814 13.108537 13.436533 37 H 2.088023 6.342874 3.956494 8.006943 7.742817 38 H 2.082613 6.720682 3.535619 8.830678 8.900465 39 H 4.900706 8.489350 6.962076 11.887802 11.335609 40 H 2.570911 6.243086 5.076688 8.979542 8.251023 41 H 5.600546 9.981305 7.701255 12.618050 12.096971 42 H 4.008978 8.599779 6.007618 10.650210 10.277122 43 H 6.163454 9.524720 7.735357 13.139605 12.839410 44 H 7.716828 11.062167 8.734028 14.581647 14.615651 11 12 13 14 15 11 O 0.000000 12 O 2.631273 0.000000 13 O 3.191196 3.530416 0.000000 14 O 9.880816 8.614770 7.185289 0.000000 15 O 7.441880 5.559718 5.307055 3.753593 0.000000 16 O 11.508750 10.264505 9.412691 3.766435 6.305140 17 O 4.356468 4.279508 3.044109 8.633499 6.080843 18 O 7.495757 8.536942 6.116075 11.176595 9.767403 19 N 3.604008 4.784451 2.365298 9.075176 7.174483 20 N 5.652606 6.334859 4.217961 9.708514 7.803842 21 C 4.612660 3.296223 2.418599 5.743659 3.034085 22 C 2.395291 3.613283 1.408165 8.585935 6.555230 23 C 3.154801 2.411193 1.433955 6.855019 4.404235 24 C 1.414712 2.472696 2.393149 9.241794 6.678539 25 C 2.433152 1.429587 2.390345 8.205030 5.313031 26 C 4.405928 4.975774 3.002449 9.015601 6.863720 27 C 6.308200 7.402205 4.948701 10.447981 8.913098 28 C 4.416038 6.011415 3.341103 9.786712 8.286994 29 C 5.675540 7.178122 4.499378 10.441953 9.085596 30 H 10.150937 9.198088 7.903930 3.056118 5.637122 31 H 8.810863 7.634697 5.917758 1.909491 2.977728 32 H 11.398317 9.842874 9.922076 5.492312 6.579691 33 H 12.400702 10.770039 10.080768 3.301203 5.736425 34 H 0.978318 1.953786 3.569539 9.741593 7.127962 35 H 3.124326 0.970214 4.297314 9.269311 5.990748 36 H 6.351355 6.725525 4.890698 9.850673 7.834780 37 H 4.968374 3.072522 3.358537 5.878014 2.610576 38 H 4.991506 3.885595 2.611304 6.041921 3.407288 39 H 2.358672 4.186965 2.055188 9.068211 7.320257 40 H 3.203568 2.425880 2.070212 6.760271 4.517077 41 H 2.071343 3.086583 3.242098 10.056860 7.351030 42 H 3.311092 2.087511 2.951351 8.305564 5.188654 43 H 4.225257 6.127878 3.461682 9.966378 8.640735 44 H 6.421931 8.116116 5.357296 11.124724 10.010683 16 17 18 19 20 16 O 0.000000 17 O 11.502029 0.000000 18 O 14.311050 4.570062 0.000000 19 N 11.618735 2.304500 4.061589 0.000000 20 N 12.757935 2.284259 2.287258 2.334075 0.000000 21 C 8.209772 3.461127 7.409256 4.256762 5.296550 22 C 10.779029 2.804825 5.537505 1.477887 3.703904 23 C 8.939588 3.297189 7.171272 3.452181 5.064848 24 C 11.289388 2.944356 6.416385 2.566272 4.407166 25 C 10.277225 2.925443 7.148760 3.453745 4.940392 26 C 11.865775 1.224924 3.590754 1.396311 1.378704 27 C 13.444393 3.619280 1.218618 2.846059 1.414439 28 C 12.278553 3.545749 3.576545 1.381950 2.674200 29 C 13.150217 4.068751 2.395944 2.408364 2.385341 30 H 1.838429 10.153467 12.717361 10.051666 11.251726 31 H 5.576345 6.957925 9.398641 7.554710 7.938251 32 H 2.677991 11.981295 15.409994 12.260196 13.590783 33 H 2.832009 11.514079 14.400787 12.131322 12.825817 34 H 11.202446 4.751069 8.286600 4.368257 6.324441 35 H 10.984729 4.440637 8.776012 5.238920 6.556062 36 H 13.060064 2.470749 2.483941 3.239604 1.014078 37 H 8.173638 4.034256 8.261580 5.125951 6.076867 38 H 8.875299 2.728415 6.585298 3.889593 4.484712 39 H 11.007637 3.845798 5.915573 2.052373 4.384989 40 H 8.398676 4.375210 8.113503 4.262599 6.073521 41 H 12.269639 2.731098 6.008365 2.630748 4.045318 42 H 10.660662 2.333976 6.833837 3.594703 4.558003 43 H 12.181634 4.382648 4.507448 2.081655 3.756022 44 H 13.756597 5.150056 2.704627 3.388793 3.376203 21 22 23 24 25 21 C 0.000000 22 C 3.546975 0.000000 23 C 1.513895 2.354766 0.000000 24 C 3.713497 1.545379 2.428336 0.000000 25 C 2.536088 2.437801 1.539246 1.552447 0.000000 26 C 4.135522 2.483842 3.744955 3.100852 3.573507 27 C 6.388113 4.321736 6.029952 5.241453 6.017401 28 C 5.449070 2.472311 4.621930 3.678356 4.748003 29 C 6.388791 3.738671 5.760134 4.851218 5.856614 30 H 7.006051 9.257070 7.619527 9.917044 9.052668 31 H 4.463788 7.264243 5.702296 7.972845 6.987675 32 H 8.524154 11.200369 9.129491 11.363832 10.223177 33 H 8.370331 11.480453 9.479581 11.906356 10.694166 34 H 4.508580 3.084835 3.126815 1.919081 2.296651 35 H 3.900857 4.230310 3.211902 2.904494 1.963232 36 H 5.565531 4.502240 5.555021 5.032386 5.359857 37 H 1.094038 4.346509 2.146980 4.164306 2.724440 38 H 1.092792 3.565486 2.151168 3.852097 2.850776 39 H 4.385947 1.094139 3.077823 2.147010 3.253578 40 H 2.141939 2.965178 1.097759 2.956350 2.163247 41 H 4.420381 2.199071 3.336304 1.095381 2.216406 42 H 2.589477 2.988006 2.182856 2.185003 1.090340 43 H 5.792033 2.581964 4.784221 3.822442 5.004124 44 H 7.350358 4.597695 6.681459 5.745920 6.831899 26 27 28 29 30 26 C 0.000000 27 C 2.517308 0.000000 28 C 2.414209 2.429634 0.000000 29 C 2.843918 1.454807 1.349783 0.000000 30 H 10.390547 11.842635 10.614316 11.471415 0.000000 31 H 7.336963 8.716475 8.298541 8.852157 4.566563 32 H 12.515624 14.434707 13.092626 14.123468 3.875302 33 H 12.049859 13.659058 12.936040 13.666476 3.898876 34 H 5.016345 7.102521 5.298404 6.557670 9.957396 35 H 5.252658 7.691199 6.501123 7.590467 9.997302 36 H 2.028871 2.072969 3.688135 3.306121 11.627818 37 H 4.900673 7.261743 6.388881 7.335728 7.175503 38 H 3.461878 5.645868 5.091977 5.853808 7.650757 39 H 3.337901 4.708030 2.454119 3.803548 9.422521 40 H 4.753280 6.947306 5.297786 6.521074 7.106604 41 H 2.882978 4.905615 3.699182 4.682653 10.910045 42 H 3.280990 5.791947 4.967464 5.898147 9.495543 43 H 3.356033 3.431064 1.084419 2.130115 10.478506 44 H 3.925201 2.186990 2.125817 1.081320 12.028659 31 32 33 34 35 31 H 0.000000 32 H 7.032304 0.000000 33 H 5.023222 4.063161 0.000000 34 H 8.774953 10.885867 12.071608 0.000000 35 H 8.240276 10.454514 11.331880 2.442651 0.000000 36 H 8.014093 13.891328 12.909422 6.939678 6.844930 37 H 4.755793 8.195876 8.170642 4.660718 3.525982 38 H 4.495653 9.366120 8.809506 5.029187 4.339083 39 H 7.873013 11.444293 11.953075 3.181416 4.863969 40 H 5.888238 8.426705 9.198155 2.992333 3.364486 41 H 8.674663 12.344466 12.749802 2.587364 3.200714 42 H 6.941577 10.650273 10.797342 3.219810 2.189172 43 H 8.624980 12.966783 13.073256 5.144363 6.705420 44 H 9.585907 14.826659 14.377891 7.344382 8.556220 36 37 38 39 40 36 H 0.000000 37 H 6.242871 0.000000 38 H 4.634109 1.792174 0.000000 39 H 5.283366 5.192997 4.531673 0.000000 40 H 6.617097 2.524502 3.048578 3.374829 0.000000 41 H 4.591682 4.809696 4.343584 2.804667 3.987377 42 H 4.787184 2.649211 2.549151 3.965512 3.019890 43 H 4.769428 6.738730 5.622045 2.090067 5.257414 44 H 4.219886 8.326692 6.852454 4.461885 7.366112 41 42 43 44 41 H 0.000000 42 H 2.389636 0.000000 43 H 4.019104 5.434005 0.000000 44 H 5.595551 6.937716 2.486057 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.815559 -0.859607 0.450418 2 15 0 -1.323351 -0.430274 -0.924018 3 15 0 -6.471901 0.197330 0.246804 4 8 0 -2.413933 -0.107215 0.310199 5 8 0 -4.888363 0.261816 -0.103963 6 8 0 -0.000679 0.052339 -0.187020 7 8 0 -4.039967 -0.888553 2.017495 8 8 0 -1.216894 -2.022075 -0.899045 9 8 0 -7.164257 -0.473541 -1.019627 10 8 0 -6.953342 1.702457 0.064990 11 8 0 4.166668 3.375144 1.184481 12 8 0 2.408755 3.718742 -0.743025 13 8 0 2.645464 0.587491 0.870380 14 8 0 -3.899339 -2.132390 -0.311219 15 8 0 -1.674723 0.234933 -2.191730 16 8 0 -6.684264 -0.439887 1.577076 17 8 0 4.369904 0.006003 -1.569861 18 8 0 7.213770 -3.320574 -0.253890 19 7 0 4.894567 -0.117006 0.670746 20 7 0 5.781425 -1.642464 -0.857118 21 6 0 1.043915 0.724622 -0.936788 22 6 0 3.985111 0.991899 1.027636 23 6 0 1.907228 1.494121 0.040166 24 6 0 4.183724 2.312764 0.250421 25 6 0 2.936135 2.391990 -0.670088 26 6 0 4.969064 -0.546878 -0.655657 27 6 0 6.538181 -2.367463 0.092795 28 6 0 5.589320 -0.777629 1.666075 29 6 0 6.390461 -1.840302 1.440661 30 1 0 -5.010134 -0.837507 2.224382 31 1 0 -2.117654 -2.426545 -0.931884 32 1 0 -7.158505 2.112993 0.921687 33 1 0 -7.041334 -1.438389 -1.048903 34 1 0 3.555079 4.038595 0.806464 35 1 0 2.800314 4.159612 -1.513499 36 1 0 5.834371 -1.968696 -1.815827 37 1 0 0.590781 1.415388 -1.654027 38 1 0 1.643736 -0.022182 -1.462804 39 1 0 4.189583 1.194533 2.083226 40 1 0 1.264598 2.117510 0.675373 41 1 0 5.122322 2.311713 -0.314285 42 1 0 3.172951 2.007542 -1.662539 43 1 0 5.448832 -0.370271 2.661207 44 1 0 6.926057 -2.325986 2.244714 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2953240 0.0475775 0.0444502 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3625.5158233849 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.16967832 A.U. after 12 cycles Convg = 0.6455D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002541474 RMS 0.000456420 Step number 27 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+00 RLast= 2.19D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00161 0.00252 0.00317 0.00419 0.00639 Eigenvalues --- 0.01152 0.01380 0.02009 0.02242 0.02413 Eigenvalues --- 0.02510 0.02604 0.02612 0.02669 0.02797 Eigenvalues --- 0.02808 0.02824 0.03365 0.03519 0.04365 Eigenvalues --- 0.04413 0.04551 0.04742 0.05218 0.05309 Eigenvalues --- 0.05366 0.05416 0.05479 0.05485 0.05674 Eigenvalues --- 0.05781 0.05850 0.06000 0.06181 0.06531 Eigenvalues --- 0.06610 0.07487 0.08086 0.08836 0.11099 Eigenvalues --- 0.11569 0.13214 0.13766 0.13976 0.14511 Eigenvalues --- 0.14866 0.15111 0.15241 0.15450 0.15605 Eigenvalues --- 0.15820 0.15950 0.15982 0.16005 0.16014 Eigenvalues --- 0.16037 0.16305 0.16578 0.16714 0.16890 Eigenvalues --- 0.17642 0.17790 0.18719 0.20463 0.21059 Eigenvalues --- 0.21267 0.21568 0.21920 0.22092 0.22297 Eigenvalues --- 0.22400 0.23114 0.23179 0.23633 0.24213 Eigenvalues --- 0.24607 0.25016 0.25288 0.25486 0.27137 Eigenvalues --- 0.28022 0.28484 0.32907 0.33680 0.33879 Eigenvalues --- 0.33962 0.34309 0.34530 0.35583 0.36650 Eigenvalues --- 0.37153 0.38906 0.41438 0.41810 0.44680 Eigenvalues --- 0.46349 0.48492 0.49020 0.50576 0.51292 Eigenvalues --- 0.51517 0.51919 0.54396 0.55738 0.56793 Eigenvalues --- 0.61012 0.61354 0.62226 0.65298 0.76835 Eigenvalues --- 0.77023 0.77097 0.78573 0.90513 0.91922 Eigenvalues --- 0.93363 0.94379 0.94939 0.96031 0.97425 Eigenvalues --- 0.98559 0.99718 0.99967 0.99995 1.00990 Eigenvalues --- 1.036671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.05318 -0.05343 0.15559 -0.40605 0.21742 DIIS coeff's: -0.02070 -0.07955 0.13351 -0.04084 0.27634 DIIS coeff's: -0.41299 0.22927 0.53677 -0.98222 0.26415 DIIS coeff's: 0.33226 -0.15839 -0.20950 -0.25728 0.35478 DIIS coeff's: -0.06772 -0.04152 0.22932 0.03175 -0.14654 DIIS coeff's: 0.07486 -0.01249 Cosine: 0.043 > 0.000 Length: 12.527 GDIIS step was calculated using 27 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.08038286 RMS(Int)= 0.00241578 Iteration 2 RMS(Cart)= 0.00437713 RMS(Int)= 0.00079234 Iteration 3 RMS(Cart)= 0.00000994 RMS(Int)= 0.00079233 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079233 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01783 -0.00132 -0.00227 -0.00335 -0.00562 3.01222 R2 3.11423 -0.00085 -0.00363 -0.00116 -0.00479 3.10944 R3 2.99206 0.00034 -0.00392 0.00026 -0.00365 2.98840 R4 2.80743 0.00024 -0.00024 0.00122 0.00098 2.80841 R5 3.17172 -0.00017 -0.00337 0.00407 0.00070 3.17242 R6 3.00314 0.00014 -0.00150 0.00038 -0.00112 3.00202 R7 3.01516 -0.00006 -0.00576 -0.00043 -0.00619 3.00897 R8 2.78570 -0.00047 -0.00011 -0.00063 -0.00073 2.78497 R9 3.06741 0.00254 -0.00485 0.00472 -0.00013 3.06728 R10 3.00774 0.00095 -0.00238 0.00064 -0.00174 3.00600 R11 3.00594 0.00040 -0.00174 0.00025 -0.00149 3.00445 R12 2.81612 -0.00075 -0.00057 -0.00088 -0.00145 2.81467 R13 2.74192 -0.00025 -0.00448 0.00071 -0.00377 2.73815 R14 1.87705 -0.00039 -0.00098 -0.00126 -0.00224 1.87481 R15 1.86695 -0.00050 -0.00004 0.00022 0.00019 1.86714 R16 1.83887 0.00031 -0.00044 -0.00031 -0.00075 1.83812 R17 1.83660 -0.00004 0.00000 -0.00078 -0.00078 1.83582 R18 2.67342 -0.00030 -0.00024 -0.00110 -0.00135 2.67207 R19 1.84875 -0.00077 0.00220 0.00038 0.00258 1.85134 R20 2.70153 -0.00028 0.00047 0.00176 0.00224 2.70376 R21 1.83344 -0.00043 0.00166 -0.00053 0.00113 1.83456 R22 2.66105 0.00094 0.00144 0.00337 0.00558 2.66662 R23 2.70978 -0.00128 -0.00047 -0.00220 -0.00192 2.70787 R24 2.31477 -0.00051 -0.00097 -0.00052 -0.00149 2.31328 R25 2.30286 0.00005 0.00036 -0.00020 0.00015 2.30301 R26 2.79280 -0.00179 -0.00521 -0.00295 -0.00816 2.78465 R27 2.63865 0.00049 0.00103 -0.00060 0.00053 2.63918 R28 2.61151 0.00049 0.00024 0.00093 0.00119 2.61269 R29 2.60537 0.00001 0.00135 -0.00150 -0.00006 2.60532 R30 2.67290 0.00015 -0.00188 0.00003 -0.00185 2.67105 R31 1.91633 0.00013 0.00012 -0.00055 -0.00042 1.91591 R32 2.86085 0.00017 -0.00074 0.00080 0.00005 2.86090 R33 2.06743 0.00006 0.00060 -0.00015 0.00045 2.06788 R34 2.06508 0.00029 0.00003 0.00027 0.00030 2.06538 R35 2.92034 -0.00034 0.00164 -0.00103 0.00036 2.92070 R36 2.06762 -0.00005 0.00126 -0.00007 0.00119 2.06882 R37 2.90875 -0.00021 0.00143 -0.00198 -0.00075 2.90801 R38 2.07446 0.00012 0.00065 0.00096 0.00161 2.07608 R39 2.93370 -0.00111 -0.00046 -0.00120 -0.00260 2.93110 R40 2.06997 0.00093 -0.00054 0.00106 0.00052 2.07050 R41 2.06044 0.00006 0.00164 -0.00110 0.00054 2.06099 R42 2.74919 0.00008 0.00057 -0.00157 -0.00111 2.74808 R43 2.55072 -0.00007 -0.00028 -0.00026 -0.00063 2.55009 R44 2.04925 0.00008 -0.00017 -0.00053 -0.00070 2.04856 R45 2.04340 0.00020 -0.00016 -0.00013 -0.00028 2.04312 A1 1.79385 -0.00054 0.00480 -0.00137 0.00348 1.79733 A2 1.79252 0.00020 -0.00016 0.00132 0.00132 1.79384 A3 1.99119 0.00086 0.00172 0.00380 0.00553 1.99672 A4 1.82670 -0.00014 -0.00523 0.00737 0.00217 1.82887 A5 1.95392 -0.00079 -0.00105 -0.00698 -0.00807 1.94585 A6 2.07573 0.00030 0.00005 -0.00318 -0.00314 2.07260 A7 1.71260 0.00033 0.00332 0.00017 0.00349 1.71608 A8 1.79658 0.00007 -0.00174 -0.00027 -0.00204 1.79454 A9 1.97213 -0.00049 0.00039 -0.00219 -0.00179 1.97034 A10 1.81335 -0.00098 0.00133 -0.00224 -0.00082 1.81253 A11 2.04897 0.00011 -0.00288 0.00091 -0.00192 2.04705 A12 2.07095 0.00085 0.00003 0.00302 0.00313 2.07407 A13 1.84333 -0.00030 0.00351 -0.00109 0.00242 1.84575 A14 1.80593 0.00016 -0.00031 -0.00002 -0.00032 1.80561 A15 1.92720 0.00002 -0.00297 0.00186 -0.00111 1.92609 A16 1.74795 -0.00005 -0.00046 -0.00189 -0.00238 1.74557 A17 2.05789 0.00055 -0.00003 0.00290 0.00285 2.06074 A18 2.05274 -0.00042 0.00082 -0.00226 -0.00146 2.05128 A19 2.14620 0.00045 0.01799 0.00020 0.01819 2.16439 A20 2.13571 -0.00119 0.00898 -0.01111 -0.00213 2.13358 A21 2.09469 -0.00085 0.01257 -0.00551 0.00706 2.10175 A22 1.92159 0.00001 0.00066 -0.00488 -0.00422 1.91736 A23 1.92526 0.00045 0.00278 0.00360 0.00638 1.93164 A24 1.96809 -0.00066 0.00392 -0.00496 -0.00103 1.96705 A25 1.94210 0.00015 0.00025 0.00403 0.00428 1.94638 A26 1.83556 0.00083 -0.00414 0.00294 -0.00120 1.83437 A27 1.88952 0.00014 -0.00077 0.00179 0.00102 1.89054 A28 1.95288 -0.00043 -0.01337 -0.00045 -0.00573 1.94715 A29 2.08659 -0.00108 -0.00191 -0.00051 -0.00268 2.08391 A30 2.08763 0.00081 0.00165 0.00035 0.00174 2.08937 A31 2.10620 0.00025 0.00141 -0.00080 0.00067 2.10687 A32 2.24519 0.00016 0.00026 -0.00003 0.00041 2.24560 A33 2.00926 -0.00007 -0.00120 0.00060 -0.00067 2.00859 A34 2.02872 -0.00010 0.00090 -0.00056 0.00027 2.02898 A35 1.88872 0.00079 -0.00142 0.00189 0.00048 1.88920 A36 1.91042 -0.00056 0.00158 -0.00131 0.00027 1.91069 A37 1.90419 -0.00009 0.00134 -0.00149 -0.00015 1.90404 A38 1.91594 0.00021 0.00040 -0.00061 -0.00021 1.91573 A39 1.92301 -0.00043 0.00152 0.00102 0.00253 1.92555 A40 1.92118 0.00009 -0.00337 0.00050 -0.00288 1.91830 A41 1.92088 -0.00022 -0.00089 -0.00100 -0.00299 1.91789 A42 1.88764 -0.00022 0.00027 -0.00185 0.00184 1.88948 A43 1.91634 0.00030 -0.00025 -0.00053 -0.00186 1.91449 A44 2.02727 0.00011 0.00164 0.00079 0.00087 2.02814 A45 1.83065 0.00012 0.00291 0.00142 0.00494 1.83559 A46 1.87853 -0.00005 -0.00380 0.00128 -0.00299 1.87554 A47 1.92392 -0.00037 -0.00096 0.00092 -0.00123 1.92269 A48 1.86693 0.00050 -0.00686 -0.00034 -0.00407 1.86286 A49 1.90224 0.00006 0.00249 0.00154 0.00326 1.90550 A50 1.96050 -0.00040 0.00623 -0.00122 0.00317 1.96366 A51 1.90522 0.00050 -0.00039 0.00013 0.00049 1.90571 A52 1.90399 -0.00029 -0.00067 -0.00097 -0.00163 1.90236 A53 1.88414 -0.00080 0.00068 -0.00363 -0.00349 1.88066 A54 1.92141 0.00012 0.00249 -0.00022 0.00222 1.92363 A55 1.92990 0.00052 -0.00307 0.00088 -0.00184 1.92806 A56 1.81166 0.00028 -0.00279 0.00103 0.00042 1.81208 A57 1.94828 0.00012 0.00307 -0.00284 -0.00055 1.94773 A58 1.96381 -0.00030 -0.00041 0.00443 0.00314 1.96695 A59 1.89474 0.00018 0.00712 -0.00172 0.00419 1.89892 A60 1.95420 -0.00025 -0.00455 -0.00294 -0.00785 1.94634 A61 1.94005 0.00003 -0.00110 0.00389 0.00373 1.94377 A62 1.80680 -0.00015 -0.00180 -0.00090 -0.00026 1.80653 A63 1.93854 0.00024 -0.00196 0.00275 0.00036 1.93890 A64 1.92535 -0.00006 0.00178 -0.00140 -0.00043 1.92492 A65 2.14589 0.00002 0.00195 -0.00042 0.00066 2.14655 A66 2.13865 0.00032 0.00134 -0.00014 0.00033 2.13898 A67 1.99861 -0.00035 -0.00122 0.00054 -0.00111 1.99750 A68 2.10185 -0.00009 0.00065 -0.00034 0.00032 2.10218 A69 2.21840 -0.00000 -0.00130 0.00013 -0.00115 2.21725 A70 1.96292 0.00009 0.00067 0.00020 0.00083 1.96375 A71 2.15852 -0.00023 -0.00108 0.00003 -0.00103 2.15748 A72 2.00009 -0.00003 -0.00048 -0.00004 -0.00053 1.99957 A73 2.12455 0.00026 0.00157 0.00002 0.00157 2.12613 A74 2.09471 0.00007 0.00027 0.00002 0.00018 2.09489 A75 2.06676 -0.00002 -0.00034 0.00052 0.00023 2.06698 A76 2.12166 -0.00005 0.00009 -0.00051 -0.00037 2.12129 D1 -1.80041 0.00010 0.02101 0.05034 0.07134 -1.72907 D2 2.58920 0.00035 0.02506 0.04245 0.06750 2.65670 D3 0.31874 -0.00076 0.02379 0.04296 0.06678 0.38551 D4 -2.79776 -0.00050 0.04607 -0.03892 0.00727 -2.79049 D5 -0.93019 -0.00051 0.04635 -0.03562 0.01059 -0.91960 D6 1.34107 -0.00077 0.04166 -0.03893 0.00275 1.34382 D7 2.58071 -0.00032 -0.00738 0.00640 -0.00099 2.57972 D8 0.71215 0.00024 -0.01102 0.00510 -0.00589 0.70626 D9 -1.48490 0.00121 -0.00505 0.01041 0.00535 -1.47955 D10 -2.71447 0.00001 0.02319 -0.02780 -0.00456 -2.71903 D11 -0.85808 -0.00091 0.02530 -0.03016 -0.00489 -0.86297 D12 1.39684 -0.00010 0.02440 -0.02796 -0.00359 1.39325 D13 -2.50228 0.00050 -0.00881 0.01817 0.00942 -2.49286 D14 1.93850 0.00054 -0.00810 0.01889 0.01072 1.94922 D15 -0.38645 0.00018 -0.00734 0.01604 0.00871 -0.37773 D16 0.90179 -0.00017 -0.01397 -0.01864 -0.03261 0.86918 D17 2.68028 -0.00007 -0.01057 -0.01918 -0.02973 2.65055 D18 -1.29057 -0.00015 -0.01306 -0.01754 -0.03063 -1.32120 D19 -1.71876 0.00001 0.04186 0.03486 0.07674 -1.64202 D20 2.73567 0.00010 0.04138 0.03727 0.07866 2.81432 D21 0.52415 0.00049 0.04237 0.03894 0.08128 0.60543 D22 1.35000 -0.00094 -0.02283 -0.03144 -0.05424 1.29576 D23 -3.06211 -0.00087 -0.02233 -0.03241 -0.05475 -3.11686 D24 -0.81276 -0.00109 -0.02172 -0.03502 -0.05676 -0.86952 D25 -1.90250 0.00020 -0.00637 0.02371 0.01735 -1.88515 D26 2.47985 0.00049 -0.00989 0.02547 0.01561 2.49546 D27 0.22716 0.00009 -0.00988 0.02471 0.01479 0.24195 D28 2.78897 0.00009 0.01062 -0.01909 -0.00848 2.78049 D29 0.70146 -0.00030 0.01003 -0.01871 -0.00867 0.69279 D30 -1.40177 -0.00001 0.01238 -0.01761 -0.00522 -1.40699 D31 -2.30177 0.00013 0.04653 -0.00533 0.04026 -2.26151 D32 -0.33522 0.00009 0.04514 -0.00615 0.04001 -0.29521 D33 1.84555 0.00017 0.04439 -0.00001 0.04432 1.88987 D34 -2.66890 -0.00008 0.04940 -0.00967 0.04110 -2.62779 D35 1.63046 0.00012 0.05037 -0.00597 0.04324 1.67371 D36 -0.53171 0.00036 0.05190 -0.00488 0.04682 -0.48489 D37 -2.21510 -0.00017 -0.05541 -0.00818 -0.06407 -2.27917 D38 0.01625 -0.00035 -0.05366 -0.00921 -0.06373 -0.04749 D39 2.06147 -0.00037 -0.05834 -0.00902 -0.06728 1.99419 D40 2.38249 -0.00010 0.05019 0.00974 0.06047 2.44297 D41 0.24627 0.00029 0.04734 0.01089 0.05990 0.30617 D42 -1.81000 0.00032 0.05072 0.01142 0.06236 -1.74765 D43 1.17783 -0.00048 0.00293 -0.00307 0.00113 1.17896 D44 -0.97392 -0.00008 0.00191 -0.00035 0.00046 -0.97346 D45 -3.04506 -0.00017 0.00373 -0.00340 0.00021 -3.04485 D46 -1.88442 -0.00021 -0.00690 0.01057 0.00490 -1.87951 D47 2.24702 0.00019 -0.00793 0.01329 0.00423 2.25125 D48 0.17588 0.00010 -0.00610 0.01024 0.00398 0.17986 D49 0.07854 0.00005 -0.00035 0.00310 0.00284 0.08138 D50 -3.07042 -0.00010 -0.00951 0.00142 -0.00806 -3.07848 D51 3.13992 -0.00020 0.00968 -0.01064 -0.00092 3.13900 D52 -0.00904 -0.00034 0.00052 -0.01231 -0.01182 -0.02086 D53 3.08437 -0.00015 0.00727 -0.00669 0.00062 3.08499 D54 -0.06446 -0.00009 0.00793 -0.00474 0.00323 -0.06123 D55 0.02303 0.00018 -0.00248 0.00709 0.00460 0.02763 D56 -3.12580 0.00025 -0.00183 0.00904 0.00720 -3.11860 D57 3.12926 0.00013 -0.00541 0.00582 0.00050 3.12976 D58 -0.00499 0.00027 0.00384 0.00748 0.01134 0.00634 D59 -0.01836 0.00012 -0.00865 0.01000 0.00142 -0.01694 D60 3.13057 0.00027 0.00060 0.01167 0.01226 -3.14036 D61 -3.13895 -0.00001 -0.00361 0.00008 -0.00352 3.14071 D62 0.00577 -0.00002 -0.00567 0.00287 -0.00276 0.00300 D63 0.00872 -0.00001 -0.00031 -0.00415 -0.00444 0.00428 D64 -3.12974 -0.00002 -0.00237 -0.00135 -0.00369 -3.13343 D65 1.19201 0.00011 0.00482 -0.00025 0.00345 1.19545 D66 -3.01104 0.00023 -0.00063 -0.00085 -0.00047 -3.01150 D67 -0.89688 -0.00005 0.00257 -0.00279 -0.00011 -0.89699 D68 -3.00715 0.00002 0.00613 -0.00106 0.00395 -3.00320 D69 -0.92701 0.00014 0.00068 -0.00166 0.00003 -0.92697 D70 1.18715 -0.00014 0.00389 -0.00360 0.00039 1.18754 D71 -0.88859 -0.00001 0.00315 -0.00018 0.00186 -0.88674 D72 1.19155 0.00012 -0.00230 -0.00078 -0.00205 1.18949 D73 -2.97748 -0.00017 0.00091 -0.00272 -0.00170 -2.97918 D74 1.77339 0.00012 0.03936 0.00237 0.04171 1.81510 D75 -0.26572 0.00020 0.03724 0.00370 0.04050 -0.22521 D76 -2.38526 0.00032 0.03772 -0.00074 0.03677 -2.34849 D77 -2.34083 -0.00027 0.03968 0.00010 0.03987 -2.30096 D78 1.90325 -0.00020 0.03756 0.00143 0.03866 1.94191 D79 -0.21629 -0.00008 0.03804 -0.00301 0.03493 -0.18136 D80 -0.29605 -0.00009 0.04154 0.00329 0.04454 -0.25151 D81 -2.33516 -0.00001 0.03942 0.00463 0.04333 -2.29183 D82 1.82848 0.00011 0.03990 0.00019 0.03960 1.86808 D83 -2.47629 0.00006 -0.02086 -0.00325 -0.02439 -2.50068 D84 -0.39731 -0.00022 -0.02351 -0.00790 -0.03164 -0.42895 D85 1.66880 -0.00025 -0.02341 -0.00872 -0.03212 1.63667 D86 1.69370 0.00043 -0.01864 -0.00343 -0.02207 1.67163 D87 -2.51050 0.00015 -0.02130 -0.00808 -0.02932 -2.53982 D88 -0.44440 0.00012 -0.02120 -0.00890 -0.02980 -0.47420 D89 -0.42117 0.00026 -0.02190 -0.00212 -0.02363 -0.44480 D90 1.65782 -0.00002 -0.02456 -0.00677 -0.03088 1.62694 D91 -2.55926 -0.00005 -0.02446 -0.00760 -0.03136 -2.59063 D92 0.41746 0.00065 -0.00384 0.00258 -0.00111 0.41635 D93 -1.62012 0.00064 -0.00871 0.00650 -0.00219 -1.62230 D94 2.58784 0.00047 -0.00618 0.00446 -0.00226 2.58558 D95 2.43032 -0.00007 -0.00341 -0.00117 -0.00393 2.42639 D96 0.39274 -0.00008 -0.00827 0.00276 -0.00501 0.38774 D97 -1.68248 -0.00025 -0.00575 0.00071 -0.00507 -1.68756 D98 -1.74375 0.00010 -0.00151 -0.00158 -0.00265 -1.74640 D99 2.50186 0.00009 -0.00638 0.00235 -0.00372 2.49814 D100 0.42663 -0.00009 -0.00385 0.00030 -0.00379 0.42284 D101 -3.13066 -0.00018 0.00097 -0.00578 -0.00479 -3.13545 D102 -0.00027 -0.00012 0.00217 -0.00253 -0.00035 -0.00062 D103 0.00755 -0.00016 0.00320 -0.00880 -0.00560 0.00195 D104 3.13794 -0.00011 0.00440 -0.00555 -0.00116 3.13677 D105 -0.02194 0.00009 0.00044 0.00437 0.00480 -0.01714 D106 3.13122 0.00004 -0.00078 0.00101 0.00022 3.13144 D107 3.12739 0.00002 -0.00027 0.00228 0.00203 3.12941 D108 -0.00264 -0.00003 -0.00149 -0.00108 -0.00256 -0.00520 Item Value Threshold Converged? Maximum Force 0.002541 0.002500 NO RMS Force 0.000456 0.001667 YES Maximum Displacement 0.391477 0.010000 NO RMS Displacement 0.080080 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.890095 0.000000 3 P 2.862169 5.292450 0.000000 4 O 1.593997 1.678771 4.066402 0.000000 5 O 1.645446 3.692666 1.623133 2.535057 0.000000 6 O 3.980843 1.588602 6.477993 2.472675 4.882224 7 O 1.581394 4.052534 3.189899 2.481286 2.556658 8 O 3.168047 1.592279 5.796673 2.557308 4.360753 9 O 3.631241 5.813305 1.590706 4.928288 2.562598 10 O 4.079878 6.049472 1.589886 4.911192 2.522523 11 O 9.032377 6.997663 11.096170 7.471123 9.628363 12 O 7.802100 5.576220 9.565883 6.234914 8.074749 13 O 6.632893 4.473445 9.143358 5.135752 7.599984 14 O 1.486147 3.190871 3.504397 2.589775 2.589926 15 O 3.583016 1.473742 5.331589 2.629642 3.779874 16 O 3.131509 5.918853 1.489457 4.457444 2.556374 17 O 8.603626 5.884958 11.102063 7.154755 9.483727 18 O 11.469223 9.199938 14.272815 10.283143 12.746011 19 N 8.786553 6.495360 11.407064 7.352503 9.851174 20 N 9.857500 7.363659 12.562004 8.537176 10.981601 21 C 5.301759 2.637095 7.604900 3.769495 5.988214 22 C 8.030388 5.846313 10.498509 6.524127 8.962053 23 C 6.195151 3.881673 8.463519 4.611059 6.895136 24 C 8.595706 6.269867 10.834844 7.017247 9.287541 25 C 7.572665 5.119413 9.678900 5.981878 8.111999 26 C 8.963278 6.420888 11.586138 7.548619 9.990223 27 C 10.586917 8.299117 13.364593 9.331211 11.824313 28 C 9.504195 7.447098 12.193646 8.159363 10.689159 29 C 10.356101 8.279136 13.121315 9.086924 11.619307 30 H 2.133285 4.876081 2.653972 3.301453 2.571136 31 H 2.702064 2.150001 5.193100 2.633145 3.907132 32 H 4.524331 6.573239 2.145840 5.291264 3.097002 33 H 3.514282 5.754855 2.161216 4.938195 2.876966 34 H 8.785537 6.796687 10.665677 7.223815 9.224090 35 H 8.500258 6.169583 10.171845 6.952013 8.684729 36 H 10.159107 7.567081 12.830146 8.874332 11.242566 37 H 5.391535 2.760600 7.381486 3.899636 5.782088 38 H 5.860485 3.049362 8.275706 4.433740 6.654861 39 H 8.365582 6.463402 10.797800 6.905000 9.325202 40 H 5.875427 3.964810 7.965406 4.304574 6.465556 41 H 9.513758 7.047174 11.777381 7.937394 10.207005 42 H 7.861018 5.186756 9.987623 6.303877 8.390304 43 H 9.505533 7.677379 12.137274 8.179678 10.686072 44 H 11.026639 9.115205 13.807771 9.819606 12.348437 6 7 8 9 10 6 O 0.000000 7 O 4.716366 0.000000 8 O 2.504005 4.278295 0.000000 9 O 7.214125 4.309832 6.071765 0.000000 10 O 7.145699 4.409868 6.850862 2.436721 0.000000 11 O 5.500969 9.229866 7.909035 12.155682 11.294288 12 O 4.418851 8.347877 6.787090 10.477806 9.581013 13 O 2.899062 6.952777 4.987995 10.030775 9.725936 14 O 4.491142 2.640142 2.780157 3.649615 4.891663 15 O 2.615767 4.957592 2.640226 5.651655 5.803678 16 O 6.923913 2.710758 6.262768 2.641720 2.633493 17 O 4.689250 9.308811 6.120566 11.679836 11.654124 18 O 8.071696 11.887085 8.755025 14.793567 15.154749 19 N 5.021939 9.109140 6.679637 12.206066 12.046545 20 N 6.172333 10.401425 7.189975 13.118291 13.305841 21 C 1.448969 6.103529 3.561923 8.291430 8.085154 22 C 4.279860 8.291267 6.342279 11.414759 11.016015 23 C 2.401018 6.692198 4.797494 9.343017 8.864355 24 C 4.778710 8.974244 7.037216 11.752802 11.146984 25 C 3.785608 8.143912 6.071627 10.518860 9.921052 26 C 5.116961 9.505204 6.500239 12.226938 12.232709 27 C 7.071724 10.974324 7.998950 13.965626 14.190521 28 C 5.983972 9.657244 7.465138 13.030908 12.922485 29 C 6.919094 10.547969 8.083858 13.866304 13.935542 30 H 5.643294 0.992108 5.106523 3.831616 3.910764 31 H 3.337249 3.895184 0.988047 5.322392 6.371891 32 H 7.521134 4.544449 7.433596 3.236092 0.971474 33 H 7.189819 4.205610 5.755118 0.972690 3.330862 34 H 5.398930 9.031604 7.870302 11.735536 10.742710 35 H 5.123732 9.146455 7.372344 11.006291 10.111314 36 H 6.520201 10.830318 7.327366 13.277277 13.571212 37 H 2.086665 6.333573 3.960385 8.019553 7.679434 38 H 2.080894 6.749604 3.546932 8.815123 8.850933 39 H 4.876449 8.424285 6.963289 11.820291 11.315465 40 H 2.571175 6.206583 5.072593 8.987774 8.275201 41 H 5.607605 9.966575 7.727996 12.628092 12.085108 42 H 4.016171 8.603910 6.025587 10.682733 10.251861 43 H 6.166687 9.490650 7.780225 13.081796 12.844916 44 H 7.764213 11.103733 8.848846 14.581343 14.669392 11 12 13 14 15 11 O 0.000000 12 O 2.622655 0.000000 13 O 3.214522 3.538006 0.000000 14 O 9.873387 8.635395 7.187867 0.000000 15 O 7.431180 5.548003 5.307072 3.827347 0.000000 16 O 11.397750 10.163509 9.393601 3.824437 6.279204 17 O 4.345548 4.323324 3.038961 8.797352 6.242987 18 O 7.461083 8.559767 6.110907 11.362208 9.958822 19 N 3.583283 4.792805 2.361640 9.141296 7.255225 20 N 5.625295 6.364453 4.213214 9.886776 7.985554 21 C 4.615114 3.290277 2.416765 5.779664 3.036781 22 C 2.391855 3.608212 1.411116 8.596811 6.573427 23 C 3.155898 2.415426 1.432941 6.869700 4.404468 24 C 1.414000 2.465943 2.397228 9.258272 6.686990 25 C 2.433313 1.430770 2.385625 8.233188 5.318505 26 C 4.387128 5.004456 2.995551 9.151674 7.005542 27 C 6.275845 7.421343 4.942839 10.600012 9.076598 28 C 4.390824 6.011363 3.336853 9.828269 8.357545 29 C 5.645945 7.184518 4.493282 10.521885 9.193224 30 H 10.088542 9.143447 7.913547 3.046420 5.621518 31 H 8.807129 7.630564 5.911559 1.937909 2.994037 32 H 11.354777 9.757207 9.947690 5.495160 6.434521 33 H 12.336895 10.757277 10.009935 3.181333 5.734553 34 H 0.979686 1.939005 3.570451 9.701414 7.083857 35 H 3.144679 0.970810 4.300242 9.277350 5.953855 36 H 6.323261 6.763550 4.887770 10.081345 8.058773 37 H 4.960714 3.060069 3.356790 5.927660 2.613812 38 H 5.009720 3.878309 2.611015 6.088785 3.411877 39 H 2.343918 4.156794 2.056914 9.027100 7.298527 40 H 3.183737 2.435482 2.072322 6.761149 4.514421 41 H 2.069648 3.083295 3.235134 10.089098 7.373360 42 H 3.310446 2.091359 2.931935 8.361436 5.216320 43 H 4.203237 6.114255 3.457001 9.950487 8.665657 44 H 6.391485 8.117339 5.351204 11.184165 10.106998 16 17 18 19 20 16 O 0.000000 17 O 11.610384 0.000000 18 O 14.472996 4.568969 0.000000 19 N 11.636555 2.304482 4.060356 0.000000 20 N 12.896165 2.283755 2.286665 2.333454 0.000000 21 C 8.182740 3.581547 7.523624 4.320855 5.415438 22 C 10.734166 2.799843 5.532188 1.473571 3.698443 23 C 8.890329 3.355462 7.209641 3.470998 5.110833 24 C 11.218648 2.936963 6.408886 2.563498 4.399246 25 C 10.212832 2.967678 7.178806 3.471261 4.974337 26 C 11.954034 1.224135 3.590311 1.396594 1.378673 27 C 13.565754 3.617872 1.218700 2.844700 1.413458 28 C 12.279570 3.546387 3.575567 1.382577 2.674307 29 C 13.198697 4.068218 2.394798 2.407959 2.384701 30 H 1.826138 10.271399 12.871348 10.089710 11.390851 31 H 5.642219 7.102110 9.603165 7.633882 8.121634 32 H 2.680483 12.049866 15.533370 12.295998 13.690813 33 H 2.850215 11.605981 14.483676 12.108226 12.911995 34 H 11.039766 4.757476 8.266863 4.350309 6.313435 35 H 10.863413 4.480494 8.811712 5.261741 6.592922 36 H 13.249725 2.469866 2.483483 3.238791 1.013854 37 H 8.125097 4.171842 8.391801 5.190824 6.210199 38 H 8.873234 2.871585 6.741287 3.989600 4.642521 39 H 10.903010 3.843393 5.916739 2.052884 4.384952 40 H 8.324896 4.425196 8.125414 4.252021 6.099072 41 H 12.211715 2.695018 5.992266 2.625598 4.021303 42 H 10.626273 2.388753 6.885380 3.624744 4.610351 43 H 12.121518 4.382505 4.506669 2.081568 3.755687 44 H 13.789685 5.149375 2.703121 3.388384 3.375327 21 22 23 24 25 21 C 0.000000 22 C 3.565926 0.000000 23 C 1.513922 2.351786 0.000000 24 C 3.723182 1.545567 2.426694 0.000000 25 C 2.538469 2.437265 1.538851 1.551073 0.000000 26 C 4.238870 2.478381 3.787490 3.095197 3.606318 27 C 6.491888 4.316283 6.063625 5.234751 6.044705 28 C 5.503043 2.470324 4.629234 3.678757 4.760834 29 C 6.462113 3.735296 5.776191 4.849491 5.875187 30 H 7.003732 9.243528 7.601859 9.885005 9.024812 31 H 4.470260 7.282457 5.699473 7.984502 6.994390 32 H 8.469816 11.199246 9.107054 11.324258 10.165266 33 H 8.334633 11.413189 9.434331 11.860180 10.670465 34 H 4.483059 3.068733 3.105009 1.918590 2.289520 35 H 3.876249 4.239346 3.207960 2.918381 1.965390 36 H 5.703654 4.496542 5.611842 5.021592 5.398497 37 H 1.094276 4.361219 2.147032 4.170370 2.727641 38 H 1.092951 3.608546 2.153140 3.876831 2.854961 39 H 4.376200 1.094771 3.047594 2.145390 3.236420 40 H 2.142959 2.936933 1.098613 2.937918 2.162329 41 H 4.435768 2.199055 3.335382 1.095659 2.217619 42 H 2.600743 2.989980 2.182981 2.183689 1.090626 43 H 5.816380 2.581347 4.772716 3.825760 5.006072 44 H 7.415183 4.595102 6.690961 5.745533 6.847324 26 27 28 29 30 26 C 0.000000 27 C 2.516642 0.000000 28 C 2.415460 2.428964 0.000000 29 C 2.844182 1.454221 1.349449 0.000000 30 H 10.489229 11.964348 10.633966 11.529717 0.000000 31 H 7.471836 8.888227 8.370649 8.964699 4.610114 32 H 12.582330 14.533744 13.128952 14.188006 3.966708 33 H 12.100925 13.709250 12.877601 13.640353 3.772980 34 H 5.010597 7.082675 5.272150 6.532390 9.846506 35 H 5.287353 7.724015 6.522241 7.617092 9.925766 36 H 2.028248 2.072075 3.688066 3.305271 11.810567 37 H 5.013901 7.377160 6.442905 7.413802 7.154489 38 H 3.599789 5.792550 5.189396 5.972848 7.669909 39 H 3.337271 4.709080 2.457937 3.806995 9.354818 40 H 4.776570 6.953076 5.267370 6.501040 7.067278 41 H 2.860559 4.891945 3.706700 4.684699 10.888389 42 H 3.328377 5.839627 4.997242 5.936607 9.491030 43 H 3.356451 3.430559 1.084049 2.130422 10.443379 44 H 3.925315 2.186483 2.125172 1.081170 12.071085 31 32 33 34 35 31 H 0.000000 32 H 6.999337 0.000000 33 H 4.910834 4.073049 0.000000 34 H 8.735677 10.790067 11.985659 0.000000 35 H 8.217579 10.323550 11.309075 2.471220 0.000000 36 H 8.240364 14.016644 13.053759 6.932320 6.884942 37 H 4.767178 8.094726 8.162995 4.625967 3.490551 38 H 4.511787 9.305157 8.769121 5.020112 4.310991 39 H 7.857108 11.412935 11.827917 3.142802 4.858383 40 H 5.877038 8.420777 9.153333 2.948266 3.369025 41 H 8.698833 12.299206 12.719281 2.601874 3.221044 42 H 6.965755 10.586518 10.801204 3.219752 2.185344 43 H 8.650451 12.973228 12.956054 5.111668 6.718062 44 H 9.688043 14.888734 14.325246 7.315292 8.580971 36 37 38 39 40 36 H 0.000000 37 H 6.402519 0.000000 38 H 4.806555 1.790692 0.000000 39 H 5.282522 5.173807 4.557449 0.000000 40 H 6.660024 2.525502 3.051118 3.303523 0.000000 41 H 4.557859 4.826109 4.373537 2.817446 3.972928 42 H 4.843784 2.672275 2.554400 3.958604 3.025711 43 H 4.768926 6.758934 5.691305 2.095182 5.201518 44 H 4.218757 8.395323 6.965228 4.466360 7.335406 41 42 43 44 41 H 0.000000 42 H 2.390484 0.000000 43 H 4.037621 5.452413 0.000000 44 H 5.603071 6.974230 2.486561 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.834185 -0.876270 0.471300 2 15 0 -1.363453 -0.420753 -0.957208 3 15 0 -6.477520 0.199970 0.255660 4 8 0 -2.426256 -0.145880 0.312897 5 8 0 -4.896264 0.238715 -0.108604 6 8 0 -0.020456 0.021692 -0.233151 7 8 0 -4.057260 -0.870121 2.036870 8 8 0 -1.267708 -2.009568 -1.000212 9 8 0 -7.173831 -0.602863 -0.927959 10 8 0 -6.971045 1.673179 -0.081720 11 8 0 4.123426 3.328045 1.235498 12 8 0 2.371881 3.710105 -0.678775 13 8 0 2.644457 0.507421 0.799741 14 8 0 -3.943370 -2.164700 -0.261269 15 8 0 -1.738677 0.302211 -2.185396 16 8 0 -6.676666 -0.290902 1.647734 17 8 0 4.469798 0.040036 -1.584576 18 8 0 7.369174 -3.225701 -0.241425 19 7 0 4.917510 -0.120132 0.670317 20 7 0 5.907938 -1.578591 -0.858395 21 6 0 1.009868 0.728827 -0.966569 22 6 0 3.966521 0.951601 1.014440 23 6 0 1.889840 1.452096 0.030674 24 6 0 4.153031 2.294003 0.271507 25 6 0 2.908212 2.383985 -0.649447 26 6 0 5.049916 -0.517475 -0.661997 27 6 0 6.649511 -2.303971 0.101688 28 6 0 5.592884 -0.786047 1.676272 29 6 0 6.431777 -1.819751 1.455527 30 1 0 -5.026174 -0.801918 2.238937 31 1 0 -2.169416 -2.413499 -1.000644 32 1 0 -7.161533 2.178833 0.725615 33 1 0 -7.004019 -1.559583 -0.883474 34 1 0 3.476098 3.978432 0.892354 35 1 0 2.730936 4.167350 -1.456256 36 1 0 6.012113 -1.874350 -1.822539 37 1 0 0.544804 1.452583 -1.642832 38 1 0 1.598730 0.008538 -1.540125 39 1 0 4.123088 1.141974 2.081102 40 1 0 1.258158 2.044940 0.706295 41 1 0 5.095090 2.318095 -0.287431 42 1 0 3.153442 2.032214 -1.652235 43 1 0 5.400726 -0.409005 2.674308 44 1 0 6.950212 -2.310711 2.267384 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2989229 0.0470078 0.0440904 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3620.6307982588 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.16956937 A.U. after 12 cycles Convg = 0.8391D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005140396 RMS 0.000865938 Step number 28 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-7.53D-01 RLast= 3.24D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00167 0.00252 0.00329 0.00345 0.00510 Eigenvalues --- 0.01139 0.01396 0.01993 0.02259 0.02477 Eigenvalues --- 0.02510 0.02597 0.02625 0.02677 0.02796 Eigenvalues --- 0.02806 0.02827 0.03378 0.03472 0.04216 Eigenvalues --- 0.04356 0.04615 0.04748 0.05215 0.05299 Eigenvalues --- 0.05368 0.05434 0.05472 0.05492 0.05765 Eigenvalues --- 0.05777 0.05890 0.06068 0.06360 0.06589 Eigenvalues --- 0.06868 0.07527 0.08099 0.08923 0.10951 Eigenvalues --- 0.11576 0.13228 0.13904 0.14107 0.14493 Eigenvalues --- 0.14935 0.15104 0.15260 0.15431 0.15604 Eigenvalues --- 0.15820 0.15951 0.15981 0.16006 0.16013 Eigenvalues --- 0.16031 0.16300 0.16574 0.16700 0.16984 Eigenvalues --- 0.17641 0.17991 0.18798 0.20531 0.21210 Eigenvalues --- 0.21387 0.21530 0.21940 0.22109 0.22254 Eigenvalues --- 0.22399 0.22870 0.23502 0.24049 0.24366 Eigenvalues --- 0.24657 0.25018 0.25237 0.25533 0.27651 Eigenvalues --- 0.28115 0.29168 0.32929 0.33729 0.33921 Eigenvalues --- 0.33976 0.34309 0.34530 0.35675 0.36692 Eigenvalues --- 0.37121 0.38863 0.41367 0.42312 0.44175 Eigenvalues --- 0.45999 0.48493 0.49015 0.50552 0.51292 Eigenvalues --- 0.51654 0.52025 0.54560 0.56047 0.56569 Eigenvalues --- 0.61019 0.61582 0.62169 0.65349 0.76862 Eigenvalues --- 0.77044 0.77785 0.78603 0.90288 0.91916 Eigenvalues --- 0.93393 0.94343 0.95217 0.96386 0.97434 Eigenvalues --- 0.98761 0.99722 0.99926 0.99977 1.01125 Eigenvalues --- 1.044081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.847 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.08292320 RMS(Int)= 0.00119359 Iteration 2 RMS(Cart)= 0.00382188 RMS(Int)= 0.00001051 Iteration 3 RMS(Cart)= 0.00000618 RMS(Int)= 0.00000998 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000998 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01222 -0.00124 0.00000 -0.00244 -0.00244 3.00978 R2 3.10944 0.00061 0.00000 -0.00029 -0.00029 3.10915 R3 2.98840 0.00198 0.00000 0.00210 0.00210 2.99050 R4 2.80841 0.00032 0.00000 0.00167 0.00167 2.81008 R5 3.17242 -0.00173 0.00000 0.00630 0.00630 3.17872 R6 3.00202 0.00029 0.00000 0.00120 0.00120 3.00322 R7 3.00897 0.00229 0.00000 0.00061 0.00061 3.00958 R8 2.78497 -0.00020 0.00000 -0.00033 -0.00033 2.78464 R9 3.06728 0.00311 0.00000 0.00572 0.00572 3.07299 R10 3.00600 0.00197 0.00000 0.00094 0.00094 3.00693 R11 3.00445 0.00031 0.00000 0.00062 0.00062 3.00507 R12 2.81467 0.00010 0.00000 -0.00039 -0.00039 2.81428 R13 2.73815 0.00027 0.00000 0.00266 0.00266 2.74082 R14 1.87481 0.00134 0.00000 0.00007 0.00007 1.87488 R15 1.86714 -0.00071 0.00000 0.00182 0.00182 1.86896 R16 1.83812 0.00097 0.00000 0.00065 0.00065 1.83877 R17 1.83582 0.00033 0.00000 0.00009 0.00009 1.83591 R18 2.67207 0.00087 0.00000 0.00131 0.00131 2.67338 R19 1.85134 -0.00184 0.00000 -0.00111 -0.00111 1.85023 R20 2.70376 -0.00108 0.00000 0.00036 0.00036 2.70413 R21 1.83456 -0.00129 0.00000 -0.00033 -0.00033 1.83423 R22 2.66662 0.00044 0.00000 0.00219 0.00220 2.66882 R23 2.70787 -0.00184 0.00000 -0.00139 -0.00137 2.70650 R24 2.31328 0.00040 0.00000 0.00057 0.00057 2.31385 R25 2.30301 0.00023 0.00000 -0.00000 -0.00000 2.30301 R26 2.78465 -0.00174 0.00000 -0.00073 -0.00073 2.78392 R27 2.63918 0.00060 0.00000 -0.00082 -0.00082 2.63836 R28 2.61269 0.00006 0.00000 0.00047 0.00047 2.61316 R29 2.60532 0.00039 0.00000 -0.00086 -0.00086 2.60445 R30 2.67105 0.00068 0.00000 0.00073 0.00073 2.67177 R31 1.91591 0.00031 0.00000 -0.00002 -0.00002 1.91589 R32 2.86090 -0.00026 0.00000 -0.00078 -0.00078 2.86012 R33 2.06788 -0.00001 0.00000 -0.00032 -0.00032 2.06756 R34 2.06538 0.00044 0.00000 0.00066 0.00066 2.06604 R35 2.92070 0.00039 0.00000 -0.00028 -0.00030 2.92040 R36 2.06882 -0.00036 0.00000 -0.00018 -0.00018 2.06864 R37 2.90801 -0.00040 0.00000 -0.00349 -0.00348 2.90452 R38 2.07608 -0.00010 0.00000 0.00029 0.00029 2.07637 R39 2.93110 -0.00021 0.00000 0.00094 0.00092 2.93203 R40 2.07050 0.00037 0.00000 -0.00024 -0.00024 2.07026 R41 2.06099 0.00021 0.00000 -0.00152 -0.00152 2.05946 R42 2.74808 0.00077 0.00000 -0.00083 -0.00083 2.74725 R43 2.55009 0.00027 0.00000 0.00019 0.00019 2.55028 R44 2.04856 0.00031 0.00000 -0.00006 -0.00006 2.04850 R45 2.04312 0.00031 0.00000 0.00016 0.00016 2.04328 A1 1.79733 0.00077 0.00000 0.00597 0.00597 1.80330 A2 1.79384 -0.00057 0.00000 0.00174 0.00173 1.79557 A3 1.99672 -0.00098 0.00000 -0.00124 -0.00123 1.99548 A4 1.82887 -0.00058 0.00000 -0.00074 -0.00075 1.82812 A5 1.94585 -0.00062 0.00000 -0.00543 -0.00543 1.94042 A6 2.07260 0.00190 0.00000 0.00089 0.00089 2.07349 A7 1.71608 0.00040 0.00000 0.00174 0.00174 1.71782 A8 1.79454 -0.00127 0.00000 -0.00403 -0.00403 1.79051 A9 1.97034 0.00003 0.00000 -0.00129 -0.00130 1.96904 A10 1.81253 -0.00038 0.00000 0.00034 0.00034 1.81287 A11 2.04705 0.00028 0.00000 0.00180 0.00180 2.04886 A12 2.07407 0.00071 0.00000 0.00097 0.00096 2.07503 A13 1.84575 -0.00136 0.00000 -0.00194 -0.00195 1.84381 A14 1.80561 0.00079 0.00000 0.00382 0.00382 1.80943 A15 1.92609 0.00012 0.00000 -0.00378 -0.00379 1.92231 A16 1.74557 0.00036 0.00000 0.00063 0.00063 1.74620 A17 2.06074 -0.00015 0.00000 0.00188 0.00187 2.06261 A18 2.05128 0.00020 0.00000 -0.00015 -0.00015 2.05113 A19 2.16439 -0.00514 0.00000 -0.01185 -0.01185 2.15254 A20 2.13358 -0.00216 0.00000 -0.03014 -0.03014 2.10344 A21 2.10175 -0.00160 0.00000 -0.00705 -0.00705 2.09470 A22 1.91736 0.00247 0.00000 0.00239 0.00239 1.91976 A23 1.93164 0.00084 0.00000 0.00513 0.00513 1.93677 A24 1.96705 -0.00014 0.00000 -0.00235 -0.00235 1.96470 A25 1.94638 -0.00027 0.00000 0.00083 0.00083 1.94722 A26 1.83437 0.00137 0.00000 0.01079 0.01079 1.84516 A27 1.89054 0.00030 0.00000 0.00100 0.00100 1.89153 A28 1.94715 -0.00037 0.00000 -0.00115 -0.00119 1.94596 A29 2.08391 -0.00279 0.00000 0.00052 0.00051 2.08442 A30 2.08937 0.00202 0.00000 -0.00102 -0.00103 2.08834 A31 2.10687 0.00075 0.00000 -0.00006 -0.00007 2.10680 A32 2.24560 -0.00008 0.00000 0.00008 0.00008 2.24568 A33 2.00859 0.00010 0.00000 0.00039 0.00039 2.00898 A34 2.02898 -0.00002 0.00000 -0.00045 -0.00046 2.02853 A35 1.88920 0.00101 0.00000 0.00260 0.00260 1.89179 A36 1.91069 -0.00055 0.00000 0.00132 0.00132 1.91201 A37 1.90404 -0.00015 0.00000 -0.00365 -0.00365 1.90040 A38 1.91573 0.00019 0.00000 -0.00086 -0.00086 1.91487 A39 1.92555 -0.00082 0.00000 -0.00116 -0.00116 1.92439 A40 1.91830 0.00032 0.00000 0.00176 0.00176 1.92006 A41 1.91789 -0.00080 0.00000 -0.00238 -0.00236 1.91553 A42 1.88948 0.00016 0.00000 -0.00204 -0.00208 1.88740 A43 1.91449 0.00051 0.00000 0.00186 0.00187 1.91636 A44 2.02814 -0.00038 0.00000 0.00174 0.00175 2.02989 A45 1.83559 0.00068 0.00000 -0.00128 -0.00129 1.83431 A46 1.87554 -0.00008 0.00000 0.00240 0.00240 1.87795 A47 1.92269 -0.00093 0.00000 -0.00337 -0.00337 1.91933 A48 1.86286 0.00062 0.00000 0.00085 0.00082 1.86368 A49 1.90550 0.00052 0.00000 0.00500 0.00500 1.91050 A50 1.96366 -0.00046 0.00000 -0.00382 -0.00382 1.95985 A51 1.90571 0.00048 0.00000 0.00044 0.00044 1.90615 A52 1.90236 -0.00020 0.00000 0.00122 0.00121 1.90357 A53 1.88066 0.00043 0.00000 -0.00376 -0.00374 1.87692 A54 1.92363 0.00034 0.00000 0.00195 0.00196 1.92559 A55 1.92806 0.00003 0.00000 0.00140 0.00138 1.92943 A56 1.81208 -0.00058 0.00000 -0.00164 -0.00171 1.81037 A57 1.94773 0.00020 0.00000 -0.00060 -0.00058 1.94715 A58 1.96695 -0.00041 0.00000 0.00223 0.00225 1.96919 A59 1.89892 -0.00034 0.00000 -0.00435 -0.00432 1.89460 A60 1.94634 0.00057 0.00000 0.00858 0.00859 1.95493 A61 1.94377 -0.00009 0.00000 -0.00025 -0.00027 1.94351 A62 1.80653 -0.00001 0.00000 -0.00318 -0.00322 1.80331 A63 1.93890 0.00009 0.00000 0.00141 0.00142 1.94032 A64 1.92492 -0.00021 0.00000 -0.00234 -0.00233 1.92258 A65 2.14655 -0.00059 0.00000 0.00023 0.00023 2.14678 A66 2.13898 0.00099 0.00000 -0.00037 -0.00037 2.13861 A67 1.99750 -0.00040 0.00000 0.00007 0.00007 1.99757 A68 2.10218 -0.00015 0.00000 -0.00047 -0.00047 2.10171 A69 2.21725 0.00007 0.00000 0.00051 0.00051 2.21776 A70 1.96375 0.00008 0.00000 -0.00004 -0.00004 1.96371 A71 2.15748 -0.00043 0.00000 -0.00007 -0.00008 2.15741 A72 1.99957 0.00012 0.00000 -0.00006 -0.00006 1.99950 A73 2.12613 0.00032 0.00000 0.00014 0.00014 2.12627 A74 2.09489 0.00008 0.00000 -0.00010 -0.00011 2.09479 A75 2.06698 -0.00007 0.00000 0.00059 0.00059 2.06757 A76 2.12129 -0.00001 0.00000 -0.00047 -0.00047 2.12082 D1 -1.72907 -0.00057 0.00000 0.05589 0.05590 -1.67317 D2 2.65670 -0.00001 0.00000 0.05424 0.05424 2.71094 D3 0.38551 -0.00135 0.00000 0.05256 0.05257 0.43808 D4 -2.79049 -0.00274 0.00000 -0.07766 -0.07766 -2.86816 D5 -0.91960 -0.00328 0.00000 -0.07394 -0.07395 -0.99355 D6 1.34382 -0.00171 0.00000 -0.07699 -0.07698 1.26684 D7 2.57972 -0.00030 0.00000 0.00025 0.00025 2.57997 D8 0.70626 -0.00075 0.00000 -0.00657 -0.00658 0.69968 D9 -1.47955 -0.00077 0.00000 0.00073 0.00073 -1.47882 D10 -2.71903 0.00028 0.00000 -0.03592 -0.03592 -2.75494 D11 -0.86297 -0.00029 0.00000 -0.03595 -0.03596 -0.89893 D12 1.39325 -0.00031 0.00000 -0.03851 -0.03851 1.35474 D13 -2.49286 -0.00011 0.00000 0.02918 0.02918 -2.46368 D14 1.94922 0.00120 0.00000 0.03283 0.03283 1.98205 D15 -0.37773 0.00034 0.00000 0.02967 0.02967 -0.34806 D16 0.86918 -0.00045 0.00000 -0.02599 -0.02598 0.84320 D17 2.65055 -0.00051 0.00000 -0.02524 -0.02524 2.62532 D18 -1.32120 0.00011 0.00000 -0.02154 -0.02154 -1.34273 D19 -1.64202 -0.00091 0.00000 0.02671 0.02671 -1.61531 D20 2.81432 -0.00115 0.00000 0.02530 0.02530 2.83962 D21 0.60543 -0.00197 0.00000 0.02520 0.02521 0.63064 D22 1.29576 -0.00157 0.00000 -0.03753 -0.03753 1.25823 D23 -3.11686 -0.00096 0.00000 -0.03373 -0.03374 3.13259 D24 -0.86952 -0.00049 0.00000 -0.03218 -0.03218 -0.90169 D25 -1.88515 -0.00038 0.00000 0.03416 0.03416 -1.85099 D26 2.49546 0.00073 0.00000 0.03500 0.03500 2.53046 D27 0.24195 0.00050 0.00000 0.03214 0.03214 0.27409 D28 2.78049 0.00030 0.00000 -0.01425 -0.01425 2.76624 D29 0.69279 -0.00021 0.00000 -0.01552 -0.01553 0.67726 D30 -1.40699 -0.00018 0.00000 -0.01624 -0.01624 -1.42323 D31 -2.26151 -0.00027 0.00000 -0.03824 -0.03821 -2.29972 D32 -0.29521 -0.00056 0.00000 -0.04120 -0.04123 -0.33645 D33 1.88987 -0.00082 0.00000 -0.03594 -0.03594 1.85393 D34 -2.62779 -0.00014 0.00000 -0.07461 -0.07464 -2.70243 D35 1.67371 -0.00024 0.00000 -0.07292 -0.07289 1.60081 D36 -0.48489 -0.00032 0.00000 -0.07598 -0.07598 -0.56087 D37 -2.27917 0.00079 0.00000 0.01307 0.01307 -2.26610 D38 -0.04749 -0.00015 0.00000 0.01216 0.01217 -0.03532 D39 1.99419 0.00013 0.00000 0.01489 0.01489 2.00908 D40 2.44297 -0.00032 0.00000 -0.00592 -0.00592 2.43705 D41 0.30617 0.00039 0.00000 0.00019 0.00018 0.30635 D42 -1.74765 0.00002 0.00000 -0.00432 -0.00433 -1.75198 D43 1.17896 -0.00058 0.00000 0.00426 0.00424 1.18320 D44 -0.97346 0.00016 0.00000 0.00766 0.00767 -0.96579 D45 -3.04485 -0.00000 0.00000 0.00455 0.00455 -3.04030 D46 -1.87951 -0.00035 0.00000 0.01193 0.01191 -1.86760 D47 2.25125 0.00039 0.00000 0.01533 0.01534 2.26659 D48 0.17986 0.00022 0.00000 0.01222 0.01222 0.19208 D49 0.08138 -0.00020 0.00000 0.00383 0.00384 0.08522 D50 -3.07848 0.00009 0.00000 0.00014 0.00014 -3.07834 D51 3.13900 -0.00037 0.00000 -0.00396 -0.00396 3.13504 D52 -0.02086 -0.00008 0.00000 -0.00766 -0.00766 -0.02852 D53 3.08499 -0.00029 0.00000 -0.00274 -0.00274 3.08225 D54 -0.06123 -0.00026 0.00000 -0.00317 -0.00317 -0.06440 D55 0.02763 0.00011 0.00000 0.00500 0.00500 0.03263 D56 -3.11860 0.00014 0.00000 0.00458 0.00458 -3.11402 D57 3.12976 0.00027 0.00000 0.00079 0.00079 3.13055 D58 0.00634 -0.00000 0.00000 0.00446 0.00446 0.01080 D59 -0.01694 0.00025 0.00000 0.00534 0.00534 -0.01161 D60 -3.14036 -0.00002 0.00000 0.00901 0.00901 -3.13135 D61 3.14071 0.00011 0.00000 0.00263 0.00263 -3.13985 D62 0.00300 0.00003 0.00000 0.00163 0.00163 0.00464 D63 0.00428 0.00013 0.00000 -0.00197 -0.00197 0.00231 D64 -3.13343 0.00005 0.00000 -0.00296 -0.00296 -3.13639 D65 1.19545 0.00016 0.00000 0.00211 0.00211 1.19756 D66 -3.01150 0.00002 0.00000 -0.00158 -0.00158 -3.01308 D67 -0.89699 -0.00020 0.00000 -0.00225 -0.00225 -0.89924 D68 -3.00320 0.00021 0.00000 0.00476 0.00476 -2.99844 D69 -0.92697 0.00007 0.00000 0.00107 0.00107 -0.92590 D70 1.18754 -0.00015 0.00000 0.00041 0.00040 1.18794 D71 -0.88674 0.00021 0.00000 0.00565 0.00565 -0.88109 D72 1.18949 0.00006 0.00000 0.00196 0.00196 1.19145 D73 -2.97918 -0.00016 0.00000 0.00129 0.00129 -2.97789 D74 1.81510 0.00025 0.00000 -0.01873 -0.01873 1.79636 D75 -0.22521 -0.00005 0.00000 -0.01851 -0.01851 -0.24372 D76 -2.34849 0.00069 0.00000 -0.01985 -0.01984 -2.36833 D77 -2.30096 -0.00097 0.00000 -0.02230 -0.02230 -2.32326 D78 1.94191 -0.00128 0.00000 -0.02208 -0.02208 1.91984 D79 -0.18136 -0.00053 0.00000 -0.02341 -0.02341 -0.20477 D80 -0.25151 -0.00039 0.00000 -0.02114 -0.02114 -0.27265 D81 -2.29183 -0.00069 0.00000 -0.02092 -0.02091 -2.31274 D82 1.86808 0.00005 0.00000 -0.02226 -0.02224 1.84584 D83 -2.50068 -0.00107 0.00000 -0.01799 -0.01799 -2.51867 D84 -0.42895 -0.00057 0.00000 -0.01177 -0.01176 -0.44070 D85 1.63667 -0.00079 0.00000 -0.01564 -0.01564 1.62103 D86 1.67163 -0.00006 0.00000 -0.01210 -0.01210 1.65953 D87 -2.53982 0.00044 0.00000 -0.00587 -0.00587 -2.54569 D88 -0.47420 0.00022 0.00000 -0.00975 -0.00975 -0.48395 D89 -0.44480 -0.00023 0.00000 -0.01099 -0.01099 -0.45579 D90 1.62694 0.00027 0.00000 -0.00477 -0.00476 1.62217 D91 -2.59063 0.00006 0.00000 -0.00864 -0.00865 -2.59928 D92 0.41635 -0.00035 0.00000 0.01917 0.01917 0.43551 D93 -1.62230 -0.00021 0.00000 0.02205 0.02205 -1.60025 D94 2.58558 -0.00021 0.00000 0.02328 0.02329 2.60887 D95 2.42639 -0.00000 0.00000 0.01484 0.01483 2.44122 D96 0.38774 0.00014 0.00000 0.01772 0.01772 0.40546 D97 -1.68756 0.00014 0.00000 0.01895 0.01895 -1.66861 D98 -1.74640 -0.00034 0.00000 0.01426 0.01425 -1.73215 D99 2.49814 -0.00021 0.00000 0.01714 0.01713 2.51527 D100 0.42284 -0.00021 0.00000 0.01837 0.01837 0.44121 D101 -3.13545 -0.00008 0.00000 -0.00583 -0.00583 -3.14128 D102 -0.00062 -0.00016 0.00000 -0.00292 -0.00292 -0.00354 D103 0.00195 0.00001 0.00000 -0.00477 -0.00477 -0.00281 D104 3.13677 -0.00007 0.00000 -0.00185 -0.00185 3.13493 D105 -0.01714 -0.00007 0.00000 0.00175 0.00175 -0.01539 D106 3.13144 0.00002 0.00000 -0.00126 -0.00126 3.13018 D107 3.12941 -0.00009 0.00000 0.00221 0.00221 3.13162 D108 -0.00520 -0.00001 0.00000 -0.00081 -0.00080 -0.00600 Item Value Threshold Converged? Maximum Force 0.005140 0.002500 NO RMS Force 0.000866 0.001667 YES Maximum Displacement 0.316031 0.010000 NO RMS Displacement 0.083339 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.882783 0.000000 3 P 2.840544 5.245180 0.000000 4 O 1.592707 1.682107 4.074324 0.000000 5 O 1.645293 3.658653 1.626158 2.539943 0.000000 6 O 3.987734 1.589236 6.470901 2.477583 4.866911 7 O 1.582507 4.065791 3.197411 2.482861 2.556666 8 O 3.169729 1.592603 5.733019 2.556089 4.335663 9 O 3.592519 5.695215 1.591201 4.890981 2.563529 10 O 4.077990 6.042745 1.590214 4.957850 2.528971 11 O 9.005167 6.976577 11.087064 7.439287 9.572540 12 O 7.749654 5.549044 9.502931 6.195783 7.979058 13 O 6.658754 4.475602 9.169446 5.144757 7.597000 14 O 1.487031 3.187042 3.431062 2.588380 2.585728 15 O 3.553818 1.473568 5.236983 2.631233 3.706931 16 O 3.099999 5.887403 1.489253 4.467471 2.555382 17 O 8.614962 5.877314 11.053565 7.154812 9.431827 18 O 11.516359 9.181286 14.271420 10.295120 12.738381 19 N 8.820689 6.489395 11.425468 7.362742 9.844088 20 N 9.889096 7.348157 12.540216 8.543558 10.954692 21 C 5.292520 2.633529 7.565323 3.763118 5.939621 22 C 8.056911 5.847615 10.526826 6.532900 8.956135 23 C 6.191900 3.879195 8.455608 4.604549 6.859823 24 C 8.592220 6.264339 10.825209 7.007484 9.244523 25 C 7.552822 5.109305 9.641240 5.965280 8.048783 26 C 8.987504 6.409866 11.565811 7.552982 9.959274 27 C 10.629358 8.281256 13.367748 9.340987 11.815779 28 C 9.546542 7.434741 12.234661 8.169921 10.698338 29 C 10.401468 8.261117 13.153911 9.096762 11.626555 30 H 2.135968 4.880567 2.666500 3.303629 2.570756 31 H 2.692722 2.154497 5.114914 2.623338 3.884378 32 H 4.513073 6.577215 2.146728 5.338630 3.088605 33 H 3.443955 5.576895 2.160367 4.849925 2.858168 34 H 8.774431 6.801965 10.670865 7.215066 9.182318 35 H 8.484237 6.188109 10.135019 6.952197 8.622416 36 H 10.189928 7.554327 12.789293 8.882442 11.206341 37 H 5.356457 2.750533 7.307345 3.879880 5.701171 38 H 5.863164 3.049810 8.227207 4.435797 6.609740 39 H 8.406045 6.471564 10.863129 6.923477 9.344695 40 H 5.864884 3.961307 7.975492 4.292398 6.435383 41 H 9.517433 7.050521 11.760260 7.935110 10.162640 42 H 7.841247 5.178326 9.928934 6.290249 8.318898 43 H 9.550509 7.666511 12.202975 8.191115 10.709082 44 H 11.077030 9.094879 13.856222 9.830052 12.366586 6 7 8 9 10 6 O 0.000000 7 O 4.754931 0.000000 8 O 2.505095 4.309101 0.000000 9 O 7.129687 4.318609 5.930277 0.000000 10 O 7.182049 4.415193 6.822720 2.437999 0.000000 11 O 5.485757 9.234089 7.906090 12.070891 11.329281 12 O 4.408854 8.317424 6.779656 10.340793 9.557515 13 O 2.899647 7.028349 5.005992 9.971003 9.791610 14 O 4.494538 2.642556 2.778941 3.546599 4.844897 15 O 2.617603 4.939207 2.641109 5.484549 5.747154 16 O 6.944377 2.716725 6.208729 2.643457 2.633487 17 O 4.683912 9.375622 6.155192 11.529327 11.628011 18 O 8.050931 12.021435 8.766677 14.676047 15.173524 19 N 5.014171 9.209173 6.698410 12.125636 12.097549 20 N 6.155883 10.507112 7.210532 12.985767 13.305840 21 C 1.450379 6.125523 3.576558 8.169532 8.084569 22 C 4.281072 8.371002 6.362516 11.353759 11.082959 23 C 2.404061 6.722856 4.811180 9.255474 8.898196 24 C 4.778034 9.010574 7.055162 11.658358 11.175204 25 C 3.784513 8.156317 6.083567 10.398298 9.921380 26 C 5.105639 9.594556 6.524464 12.102372 12.237985 27 C 7.051630 11.099448 8.009704 13.856731 14.217619 28 C 5.968276 9.775137 7.470080 12.971072 12.998211 29 C 6.897885 10.676552 8.085059 13.792024 13.998818 30 H 5.675156 0.992145 5.130915 3.870937 3.897392 31 H 3.336014 3.900371 0.989011 5.179896 6.329694 32 H 7.576090 4.535928 7.415621 3.246624 0.971521 33 H 7.044366 4.206886 5.549744 0.973035 3.331678 34 H 5.413794 9.043395 7.892598 11.670325 10.790836 35 H 5.149810 9.142767 7.409492 10.898312 10.110184 36 H 6.507236 10.933776 7.357298 13.122677 13.546819 37 H 2.088704 6.319480 3.968694 7.867995 7.643408 38 H 2.079755 6.790124 3.572783 8.675290 8.836086 39 H 4.883329 8.519932 6.982376 11.799080 11.424062 40 H 2.575913 6.221289 5.078042 8.927784 8.332825 41 H 5.614974 10.011269 7.760828 12.522523 12.100696 42 H 4.014980 8.617400 6.041869 10.534882 10.227202 43 H 6.151988 9.609950 7.779139 13.051413 12.950471 44 H 7.740299 11.242155 8.842758 14.522881 14.749993 11 12 13 14 15 11 O 0.000000 12 O 2.642213 0.000000 13 O 3.200890 3.539797 0.000000 14 O 9.853392 8.596384 7.210933 0.000000 15 O 7.405334 5.510051 5.299223 3.811016 0.000000 16 O 11.440671 10.147093 9.469104 3.726528 6.202916 17 O 4.341888 4.288066 3.043729 8.821005 6.205332 18 O 7.474975 8.543029 6.107584 11.405726 9.908042 19 N 3.589861 4.789857 2.360309 9.173173 7.228855 20 N 5.632963 6.341593 4.211679 9.921263 7.938771 21 C 4.601282 3.274841 2.412996 5.778160 3.025932 22 C 2.389015 3.617229 1.412280 8.621852 6.561692 23 C 3.140089 2.410318 1.432217 6.871448 4.395320 24 C 1.414692 2.473677 2.396218 9.262522 6.669582 25 C 2.435932 1.430963 2.384275 8.223809 5.297222 26 C 4.390897 4.983236 2.995745 9.180570 6.967011 27 C 6.289662 7.408337 4.938688 10.638482 9.029783 28 C 4.406661 6.017794 3.329627 9.860728 8.326892 29 C 5.664348 7.185190 4.485832 10.556750 9.152844 30 H 10.086027 9.096699 7.985768 3.050253 5.587708 31 H 8.795714 7.617113 5.924750 1.928565 3.007675 32 H 11.421449 9.760606 10.043341 5.440408 6.389116 33 H 12.196737 10.568010 9.891577 3.031207 5.512201 34 H 0.979097 1.975256 3.584391 9.700554 7.083482 35 H 3.121784 0.970634 4.300373 9.280469 5.969178 36 H 6.327615 6.731654 4.889474 10.119959 8.010059 37 H 4.947997 3.037777 3.352969 5.907263 2.597329 38 H 4.999263 3.864119 2.603291 6.099910 3.399405 39 H 2.345171 4.182236 2.059170 9.059858 7.297531 40 H 3.161751 2.432516 2.075395 6.754254 4.510013 41 H 2.071118 3.086155 3.240022 10.104648 7.361432 42 H 3.315741 2.090719 2.923682 8.354285 5.195028 43 H 4.221196 6.132163 3.447651 9.980796 8.641810 44 H 6.412823 8.123033 5.341989 11.219496 10.065946 16 17 18 19 20 16 O 0.000000 17 O 11.620778 0.000000 18 O 14.543552 4.568589 0.000000 19 N 11.717513 2.304497 4.060043 0.000000 20 N 12.940683 2.283376 2.286701 2.332759 0.000000 21 C 8.179624 3.564618 7.493998 4.304526 5.388675 22 C 10.819026 2.800352 5.531462 1.473187 3.697595 23 C 8.925459 3.343595 7.195966 3.463307 5.096794 24 C 11.263228 2.931323 6.410456 2.564436 4.398431 25 C 10.223405 2.938696 7.157591 3.458876 4.950431 26 C 11.996116 1.224434 3.589982 1.396160 1.378218 27 C 13.638716 3.618021 1.218699 2.844461 1.413842 28 C 12.387206 3.546613 3.575429 1.382824 2.673903 29 C 13.301233 4.068492 2.394698 2.408216 2.384621 30 H 1.837724 10.326142 13.008137 10.187845 11.492071 31 H 5.556007 7.139826 9.622814 7.652349 8.148305 32 H 2.684946 12.055059 15.592985 12.383369 13.727641 33 H 2.860966 11.400802 14.310262 11.969741 12.723191 34 H 11.093897 4.755500 8.279642 4.364617 6.321084 35 H 10.868393 4.439933 8.773335 5.235504 6.553806 36 H 13.274989 2.469543 2.482960 3.238218 1.013846 37 H 8.084945 4.142499 8.354245 5.171342 6.174664 38 H 8.863914 2.855742 6.699600 3.964361 4.606639 39 H 11.026592 3.842845 5.914630 2.051510 4.382798 40 H 8.374315 4.413972 8.120513 4.252060 6.091276 41 H 12.251378 2.701826 5.999259 2.629040 4.028872 42 H 10.615419 2.339414 6.840115 3.593919 4.563940 43 H 12.253545 4.382601 4.506668 2.081720 3.755228 44 H 13.910345 5.149731 2.703781 3.388558 3.375614 21 22 23 24 25 21 C 0.000000 22 C 3.561288 0.000000 23 C 1.513510 2.351192 0.000000 24 C 3.719483 1.545410 2.422552 0.000000 25 C 2.533350 2.435894 1.537007 1.551561 0.000000 26 C 4.217012 2.478044 3.775020 3.093533 3.583502 27 C 6.463427 4.315538 6.050351 5.237193 6.025477 28 C 5.481491 2.469463 4.620400 3.684519 4.752693 29 C 6.435017 3.734606 5.764651 4.855437 5.863050 30 H 7.014166 9.320502 7.624021 9.912646 9.024370 31 H 4.483430 7.298631 5.707935 7.997595 7.002625 32 H 8.491278 11.300055 9.167019 11.383932 10.193685 33 H 8.154262 11.294075 9.289325 11.709708 10.494198 34 H 4.496093 3.084433 3.117757 1.926274 2.310887 35 H 3.899275 4.224904 3.218157 2.893507 1.966102 36 H 5.678877 4.496134 5.598455 5.018381 5.371096 37 H 1.094105 4.355695 2.145918 4.164611 2.720561 38 H 1.093303 3.598367 2.152205 3.874158 2.849605 39 H 4.377517 1.094676 3.054161 2.146992 3.244073 40 H 2.143034 2.941711 1.098767 2.932079 2.161720 41 H 4.440664 2.198404 3.337056 1.095532 2.219543 42 H 2.597693 2.976910 2.181760 2.181822 1.089820 43 H 5.797934 2.580167 4.766503 3.833285 5.004561 44 H 7.386903 4.594097 6.679482 5.752751 6.837397 26 27 28 29 30 26 C 0.000000 27 C 2.516627 0.000000 28 C 2.415248 2.428591 0.000000 29 C 2.844153 1.453783 1.349549 0.000000 30 H 10.571887 12.090828 10.756263 11.664095 0.000000 31 H 7.499092 8.904729 8.375206 8.968079 4.612758 32 H 12.622274 14.600794 13.244749 14.292887 3.929832 33 H 11.919720 13.543311 12.758846 13.507625 3.828182 34 H 5.017166 7.096936 5.294641 6.554113 9.848191 35 H 5.251587 7.689057 6.500487 7.590697 9.903462 36 H 2.028077 2.072131 3.687679 3.304965 11.906771 37 H 4.984255 7.342400 6.420706 7.384386 7.124452 38 H 3.571230 5.751885 5.155261 5.931883 7.698241 39 H 3.335793 4.706962 2.456286 3.805363 9.452777 40 H 4.769137 6.948604 5.269220 6.500360 7.075855 41 H 2.868274 4.900028 3.713035 4.693394 10.922339 42 H 3.284853 5.797006 4.968621 5.901747 9.489178 43 H 3.356099 3.430198 1.084018 2.130566 10.571058 44 H 3.925363 2.186531 2.125058 1.081255 12.219834 31 32 33 34 35 31 H 0.000000 32 H 6.959332 0.000000 33 H 4.704272 4.086048 0.000000 34 H 8.749348 10.867060 11.867243 0.000000 35 H 8.252194 10.344847 11.149874 2.454234 0.000000 36 H 8.278984 14.027888 12.844629 6.934744 6.840705 37 H 4.775437 8.078456 7.956152 4.637643 3.520552 38 H 4.539599 9.313787 8.569806 5.034266 4.332656 39 H 7.870623 11.558080 11.747957 3.165790 4.850800 40 H 5.874241 8.503582 9.037083 2.956402 3.378323 41 H 8.728523 12.346137 12.558793 2.596710 3.185967 42 H 6.981889 10.589462 10.597104 3.240847 2.201924 43 H 8.646372 13.120195 12.866266 5.139483 6.703959 44 H 9.683459 15.013107 14.208316 7.340254 8.557060 36 37 38 39 40 36 H 0.000000 37 H 6.365524 0.000000 38 H 4.775463 1.791944 0.000000 39 H 5.280564 5.176890 4.549716 0.000000 40 H 6.651037 2.524942 3.050833 3.319498 0.000000 41 H 4.563533 4.827123 4.382242 2.810382 3.969599 42 H 4.794318 2.670648 2.548802 3.952593 3.026741 43 H 4.768505 6.742531 5.659874 2.093742 5.207282 44 H 4.218842 8.365850 6.921995 4.464472 7.335917 41 42 43 44 41 H 0.000000 42 H 2.393816 0.000000 43 H 4.042252 5.431694 0.000000 44 H 5.611792 6.941171 2.486383 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.850013 -0.824150 0.557010 2 15 0 -1.362959 -0.465219 -0.855848 3 15 0 -6.469921 0.192511 0.143278 4 8 0 -2.418288 -0.141331 0.413349 5 8 0 -4.866652 0.282197 -0.113385 6 8 0 -0.009267 -0.019639 -0.152536 7 8 0 -4.128244 -0.736254 2.112384 8 8 0 -1.290650 -2.056168 -0.849751 9 8 0 -7.050856 -0.662840 -1.066189 10 8 0 -6.996670 1.637575 -0.260588 11 8 0 4.107031 3.341780 1.207789 12 8 0 2.330063 3.674201 -0.719170 13 8 0 2.668586 0.507821 0.826665 14 8 0 -3.970351 -2.143211 -0.118903 15 8 0 -1.738792 0.225602 -2.102010 16 8 0 -6.741726 -0.276134 1.530494 17 8 0 4.443922 0.049527 -1.602828 18 8 0 7.384481 -3.201363 -0.315645 19 7 0 4.940800 -0.103809 0.642235 20 7 0 5.902726 -1.562000 -0.903773 21 6 0 1.005157 0.685570 -0.912288 22 6 0 3.993140 0.964088 1.005303 23 6 0 1.893522 1.434591 0.057498 24 6 0 4.147097 2.302722 0.248567 25 6 0 2.890406 2.358856 -0.659683 26 6 0 5.044668 -0.504648 -0.691107 27 6 0 6.665978 -2.284303 0.042100 28 6 0 5.635215 -0.769191 1.635843 29 6 0 6.471038 -1.802099 1.399657 30 1 0 -5.101013 -0.632543 2.277663 31 1 0 -2.196340 -2.451473 -0.809715 32 1 0 -7.232703 2.163154 0.521658 33 1 0 -6.820015 -1.605877 -1.001457 34 1 0 3.472560 4.000737 0.858712 35 1 0 2.723330 4.140495 -1.474181 36 1 0 5.992782 -1.855269 -1.870089 37 1 0 0.525349 1.393037 -1.595178 38 1 0 1.592328 -0.041935 -1.479101 39 1 0 4.177737 1.160532 2.066268 40 1 0 1.267345 2.035779 0.731118 41 1 0 5.083533 2.339101 -0.318843 42 1 0 3.129150 1.983832 -1.654704 43 1 0 5.461194 -0.392077 2.637141 44 1 0 7.005441 -2.291590 2.202107 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3040295 0.0469989 0.0440921 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3625.2000115741 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17022286 A.U. after 12 cycles Convg = 0.5692D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003324248 RMS 0.000567358 Step number 29 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 2.78D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00172 0.00240 0.00267 0.00336 0.00512 Eigenvalues --- 0.01139 0.01373 0.01819 0.02205 0.02464 Eigenvalues --- 0.02512 0.02595 0.02615 0.02675 0.02791 Eigenvalues --- 0.02806 0.02825 0.03271 0.03416 0.03953 Eigenvalues --- 0.04377 0.04589 0.04771 0.05201 0.05302 Eigenvalues --- 0.05363 0.05457 0.05476 0.05494 0.05716 Eigenvalues --- 0.05777 0.05812 0.06315 0.06505 0.06635 Eigenvalues --- 0.06781 0.07514 0.08097 0.08900 0.10884 Eigenvalues --- 0.11586 0.13204 0.13886 0.14425 0.14543 Eigenvalues --- 0.14957 0.15126 0.15369 0.15572 0.15636 Eigenvalues --- 0.15753 0.15967 0.15976 0.16006 0.16020 Eigenvalues --- 0.16065 0.16295 0.16658 0.16819 0.17330 Eigenvalues --- 0.17787 0.17966 0.19095 0.20402 0.21178 Eigenvalues --- 0.21322 0.21519 0.21980 0.22213 0.22310 Eigenvalues --- 0.22399 0.23040 0.23557 0.24196 0.24276 Eigenvalues --- 0.24862 0.25017 0.25426 0.25876 0.27514 Eigenvalues --- 0.28161 0.29597 0.32963 0.33718 0.33921 Eigenvalues --- 0.33982 0.34313 0.34505 0.35499 0.36716 Eigenvalues --- 0.37382 0.38573 0.41307 0.42400 0.44445 Eigenvalues --- 0.45466 0.48494 0.49028 0.50429 0.51323 Eigenvalues --- 0.51556 0.52044 0.54767 0.56504 0.57782 Eigenvalues --- 0.61017 0.61574 0.62244 0.65346 0.76807 Eigenvalues --- 0.77036 0.78348 0.78562 0.89729 0.91986 Eigenvalues --- 0.93331 0.94336 0.95171 0.96258 0.97450 Eigenvalues --- 0.98823 0.99698 0.99938 1.00011 1.01355 Eigenvalues --- 1.081661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.43087 -0.34731 -0.37922 -0.09587 0.28345 DIIS coeff's: -0.33027 0.00903 -0.05706 0.00262 0.36273 DIIS coeff's: -0.09022 0.21355 -0.31661 0.29043 -0.25515 DIIS coeff's: 0.39992 -0.37509 -0.01854 0.50869 -0.56193 DIIS coeff's: -0.01970 0.15763 0.03540 0.15891 0.03772 DIIS coeff's: -0.04451 -0.03709 0.05910 -0.02147 Cosine: 0.020 > 0.000 Length: 13.647 GDIIS step was calculated using 29 of the last 29 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.21220816 RMS(Int)= 0.00872549 Iteration 2 RMS(Cart)= 0.02285361 RMS(Int)= 0.00049279 Iteration 3 RMS(Cart)= 0.00020843 RMS(Int)= 0.00048364 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00048364 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.00978 -0.00069 0.00252 -0.00128 0.00124 3.01102 R2 3.10915 0.00126 -0.00429 0.00021 -0.00408 3.10507 R3 2.99050 0.00037 0.00457 -0.00001 0.00456 2.99506 R4 2.81008 0.00073 -0.00411 0.00073 -0.00338 2.80670 R5 3.17872 -0.00186 -0.01183 0.00108 -0.01074 3.16798 R6 3.00322 -0.00017 0.00086 -0.00011 0.00075 3.00397 R7 3.00958 0.00147 0.00259 0.00061 0.00321 3.01279 R8 2.78464 -0.00014 -0.00036 -0.00046 -0.00081 2.78383 R9 3.07299 0.00276 -0.00076 0.00280 0.00203 3.07503 R10 3.00693 0.00083 0.00277 0.00009 0.00286 3.00979 R11 3.00507 0.00001 0.00295 -0.00041 0.00254 3.00761 R12 2.81428 0.00036 -0.00265 -0.00002 -0.00267 2.81161 R13 2.74082 0.00028 -0.00186 0.00084 -0.00102 2.73979 R14 1.87488 0.00074 -0.00472 -0.00027 -0.00499 1.86989 R15 1.86896 -0.00130 -0.00403 -0.00089 -0.00493 1.86404 R16 1.83877 0.00114 -0.00011 0.00046 0.00035 1.83912 R17 1.83591 0.00025 0.00032 -0.00041 -0.00009 1.83582 R18 2.67338 -0.00018 0.00317 -0.00182 0.00135 2.67473 R19 1.85023 -0.00185 -0.00145 -0.00126 -0.00270 1.84752 R20 2.70413 -0.00166 -0.00367 -0.00143 -0.00510 2.69903 R21 1.83423 -0.00075 0.00021 -0.00033 -0.00012 1.83411 R22 2.66882 0.00026 0.00625 0.00058 0.00700 2.67582 R23 2.70650 -0.00096 -0.00096 -0.00162 -0.00188 2.70462 R24 2.31385 -0.00017 -0.00097 -0.00062 -0.00159 2.31226 R25 2.30301 0.00013 0.00043 -0.00034 0.00010 2.30310 R26 2.78392 -0.00067 -0.00723 -0.00072 -0.00795 2.77597 R27 2.63836 0.00126 0.00253 0.00077 0.00328 2.64164 R28 2.61316 0.00013 0.00092 0.00019 0.00111 2.61427 R29 2.60445 0.00065 0.00151 -0.00042 0.00107 2.60553 R30 2.67177 0.00044 -0.00086 0.00016 -0.00069 2.67108 R31 1.91589 0.00032 0.00033 -0.00015 0.00019 1.91608 R32 2.86012 0.00022 -0.00246 0.00126 -0.00120 2.85892 R33 2.06756 -0.00005 0.00031 -0.00023 0.00008 2.06764 R34 2.06604 0.00010 0.00084 -0.00035 0.00049 2.06653 R35 2.92040 0.00027 0.00551 -0.00046 0.00442 2.92482 R36 2.06864 -0.00036 0.00072 -0.00003 0.00069 2.06932 R37 2.90452 0.00022 -0.00118 -0.00017 -0.00096 2.90357 R38 2.07637 -0.00023 0.00081 0.00021 0.00103 2.07740 R39 2.93203 -0.00138 -0.00182 -0.00097 -0.00335 2.92867 R40 2.07026 0.00062 -0.00106 0.00014 -0.00092 2.06934 R41 2.05946 0.00050 0.00135 0.00033 0.00168 2.06114 R42 2.74725 0.00083 0.00048 -0.00011 0.00039 2.74764 R43 2.55028 0.00009 -0.00014 -0.00028 -0.00040 2.54987 R44 2.04850 0.00032 0.00012 -0.00002 0.00010 2.04860 R45 2.04328 0.00025 0.00024 0.00001 0.00025 2.04353 A1 1.80330 0.00013 -0.00458 0.00161 -0.00280 1.80051 A2 1.79557 -0.00036 -0.00341 0.00023 -0.00293 1.79264 A3 1.99548 -0.00082 0.00690 -0.00232 0.00451 1.99999 A4 1.82812 0.00012 -0.00322 0.00405 0.00108 1.82920 A5 1.94042 0.00002 0.00068 -0.00146 -0.00085 1.93957 A6 2.07349 0.00087 0.00154 -0.00122 0.00029 2.07378 A7 1.71782 -0.00012 0.00538 -0.00000 0.00549 1.72331 A8 1.79051 -0.00083 0.00031 -0.00068 -0.00028 1.79022 A9 1.96904 0.00020 0.00073 -0.00038 0.00035 1.96940 A10 1.81287 -0.00022 -0.00388 -0.00023 -0.00392 1.80895 A11 2.04886 0.00013 0.00209 0.00069 0.00287 2.05172 A12 2.07503 0.00060 -0.00386 0.00039 -0.00344 2.07159 A13 1.84381 -0.00089 -0.00867 -0.00215 -0.01075 1.83305 A14 1.80943 0.00040 -0.00198 0.00077 -0.00117 1.80827 A15 1.92231 -0.00014 0.00690 -0.00187 0.00504 1.92735 A16 1.74620 0.00012 0.00582 -0.00057 0.00538 1.75158 A17 2.06261 0.00058 -0.00194 0.00138 -0.00063 2.06198 A18 2.05113 -0.00015 -0.00142 0.00215 0.00070 2.05183 A19 2.15254 -0.00332 0.02268 -0.00342 0.01926 2.17180 A20 2.10344 0.00002 0.01035 -0.00660 0.00375 2.10719 A21 2.09470 -0.00000 0.00200 -0.00003 0.00197 2.09667 A22 1.91976 -0.00012 0.00427 -0.00332 0.00096 1.92071 A23 1.93677 -0.00022 0.00631 0.00009 0.00640 1.94317 A24 1.96470 -0.00065 -0.00289 -0.00323 -0.00612 1.95858 A25 1.94722 -0.00036 -0.00037 0.00025 -0.00012 1.94710 A26 1.84516 -0.00109 0.00211 0.00119 0.00330 1.84845 A27 1.89153 -0.00051 -0.00073 -0.00210 -0.00283 1.88870 A28 1.94596 0.00000 -0.01316 -0.00098 -0.00935 1.93661 A29 2.08442 -0.00090 -0.00232 0.00118 -0.00111 2.08331 A30 2.08834 0.00067 0.00039 -0.00087 -0.00045 2.08790 A31 2.10680 0.00021 0.00100 -0.00075 0.00021 2.10701 A32 2.24568 0.00005 0.00079 0.00002 0.00081 2.24649 A33 2.00898 0.00002 -0.00098 0.00049 -0.00044 2.00854 A34 2.02853 -0.00007 0.00008 -0.00051 -0.00038 2.02815 A35 1.89179 0.00032 0.00105 -0.00056 0.00049 1.89228 A36 1.91201 -0.00041 0.00024 0.00005 0.00028 1.91229 A37 1.90040 0.00015 0.00102 -0.00067 0.00035 1.90074 A38 1.91487 0.00036 -0.00062 -0.00015 -0.00077 1.91410 A39 1.92439 -0.00052 -0.00025 0.00061 0.00037 1.92476 A40 1.92006 0.00010 -0.00139 0.00069 -0.00069 1.91937 A41 1.91553 -0.00014 -0.00470 0.00001 -0.00527 1.91026 A42 1.88740 -0.00038 -0.00348 0.00005 -0.00187 1.88553 A43 1.91636 0.00038 0.00271 -0.00024 0.00206 1.91842 A44 2.02989 0.00020 0.00568 -0.00098 0.00393 2.03382 A45 1.83431 0.00017 0.00412 0.00085 0.00524 1.83955 A46 1.87795 -0.00017 -0.00412 0.00034 -0.00382 1.87413 A47 1.91933 0.00003 -0.00264 0.00298 -0.00066 1.91867 A48 1.86368 0.00011 -0.01372 0.00042 -0.01093 1.85276 A49 1.91050 -0.00003 0.00790 -0.00147 0.00591 1.91642 A50 1.95985 -0.00026 0.00563 0.00048 0.00488 1.96473 A51 1.90615 0.00029 0.00179 -0.00109 0.00128 1.90743 A52 1.90357 -0.00014 0.00091 -0.00137 -0.00057 1.90300 A53 1.87692 0.00022 0.00370 -0.00116 0.00258 1.87950 A54 1.92559 -0.00072 -0.00285 0.00021 -0.00276 1.92284 A55 1.92943 0.00052 0.00063 0.00108 0.00190 1.93133 A56 1.81037 0.00027 -0.00474 0.00002 -0.00391 1.80646 A57 1.94715 0.00012 0.00364 -0.00065 0.00259 1.94974 A58 1.96919 -0.00040 -0.00065 0.00034 -0.00061 1.96858 A59 1.89460 0.00023 0.01037 -0.00292 0.00655 1.90115 A60 1.95493 -0.00029 0.00354 -0.00016 0.00291 1.95784 A61 1.94351 -0.00000 0.00215 0.00217 0.00474 1.94824 A62 1.80331 -0.00002 -0.00661 -0.00080 -0.00534 1.79798 A63 1.94032 -0.00009 -0.00729 0.00183 -0.00536 1.93496 A64 1.92258 0.00017 -0.00355 -0.00036 -0.00426 1.91832 A65 2.14678 -0.00012 0.00116 -0.00036 0.00082 2.14760 A66 2.13861 0.00046 0.00066 0.00006 0.00074 2.13935 A67 1.99757 -0.00033 -0.00182 0.00026 -0.00163 1.99594 A68 2.10171 -0.00003 0.00032 -0.00001 0.00030 2.10201 A69 2.21776 0.00005 -0.00073 0.00008 -0.00065 2.21711 A70 1.96371 -0.00002 0.00045 -0.00008 0.00035 1.96406 A71 2.15741 -0.00004 -0.00067 0.00038 -0.00032 2.15709 A72 1.99950 -0.00006 -0.00056 -0.00040 -0.00095 1.99856 A73 2.12627 0.00011 0.00125 0.00001 0.00126 2.12753 A74 2.09479 0.00014 0.00024 0.00004 0.00028 2.09507 A75 2.06757 -0.00013 -0.00005 -0.00010 -0.00014 2.06743 A76 2.12082 -0.00001 -0.00020 0.00006 -0.00013 2.12069 D1 -1.67317 -0.00078 -0.17561 0.01708 -0.15873 -1.83190 D2 2.71094 -0.00083 -0.17035 0.01213 -0.15804 2.55289 D3 0.43808 -0.00111 -0.17432 0.01510 -0.15919 0.27889 D4 -2.86816 -0.00125 0.14462 -0.02146 0.12336 -2.74480 D5 -0.99355 -0.00156 0.13902 -0.01930 0.11956 -0.87399 D6 1.26684 -0.00037 0.13905 -0.01889 0.12013 1.38698 D7 2.57997 0.00075 0.04455 0.00757 0.05202 2.63199 D8 0.69968 0.00070 0.05118 0.00443 0.05572 0.75540 D9 -1.47882 -0.00005 0.05193 0.00380 0.05574 -1.42308 D10 -2.75494 0.00026 0.14588 -0.00707 0.13893 -2.61601 D11 -0.89893 -0.00019 0.14383 -0.00746 0.13627 -0.76265 D12 1.35474 0.00009 0.13972 -0.00771 0.13198 1.48672 D13 -2.46368 -0.00002 -0.05565 0.00990 -0.04577 -2.50946 D14 1.98205 0.00094 -0.05696 0.01066 -0.04622 1.93583 D15 -0.34806 0.00021 -0.04978 0.00976 -0.04007 -0.38813 D16 0.84320 0.00011 0.08108 -0.00598 0.07518 0.91838 D17 2.62532 -0.00033 0.08608 -0.00625 0.07985 2.70517 D18 -1.34273 0.00014 0.08249 -0.00517 0.07722 -1.26552 D19 -1.61531 0.00007 -0.15050 0.02027 -0.13042 -1.74573 D20 2.83962 0.00008 -0.15381 0.02131 -0.13238 2.70724 D21 0.63064 0.00008 -0.15475 0.01929 -0.13538 0.49525 D22 1.25823 -0.00134 0.02786 -0.02277 0.00504 1.26327 D23 3.13259 -0.00110 0.02543 -0.02272 0.00269 3.13528 D24 -0.90169 -0.00082 0.02704 -0.01946 0.00767 -0.89402 D25 -1.85099 -0.00008 -0.08473 0.01154 -0.07324 -1.92422 D26 2.53046 0.00071 -0.07700 0.01380 -0.06318 2.46728 D27 0.27409 -0.00004 -0.07832 0.01105 -0.06724 0.20685 D28 2.76624 0.00005 0.03449 -0.01112 0.02338 2.78962 D29 0.67726 -0.00034 0.03448 -0.01063 0.02385 0.70111 D30 -1.42323 -0.00031 0.03542 -0.01110 0.02431 -1.39892 D31 -2.29972 0.00015 -0.19028 0.00246 -0.18825 -2.48797 D32 -0.33645 0.00023 -0.19521 0.00196 -0.19285 -0.52929 D33 1.85393 -0.00045 -0.19763 0.00334 -0.19426 1.65967 D34 -2.70243 0.00020 0.05541 -0.00319 0.05306 -2.64937 D35 1.60081 0.00025 0.05512 -0.00043 0.05406 1.65488 D36 -0.56087 0.00024 0.05558 -0.00146 0.05391 -0.50696 D37 -2.26610 -0.00017 -0.07118 -0.00164 -0.07309 -2.33920 D38 -0.03532 -0.00029 -0.06960 -0.00284 -0.07307 -0.10839 D39 2.00908 -0.00051 -0.07497 -0.00254 -0.07757 1.93151 D40 2.43705 -0.00005 0.08023 0.00635 0.08678 2.52383 D41 0.30635 0.00019 0.08321 0.00377 0.08796 0.39431 D42 -1.75198 0.00031 0.08579 0.00593 0.09165 -1.66033 D43 1.18320 -0.00054 0.01541 -0.00097 0.01494 1.19814 D44 -0.96579 -0.00005 0.01965 -0.00031 0.01886 -0.94693 D45 -3.04030 -0.00007 0.01842 -0.00077 0.01761 -3.02269 D46 -1.86760 -0.00031 0.02530 0.00452 0.03035 -1.83726 D47 2.26659 0.00017 0.02955 0.00518 0.03426 2.30086 D48 0.19208 0.00015 0.02832 0.00472 0.03301 0.22509 D49 0.08522 -0.00026 0.00529 0.00181 0.00709 0.09230 D50 -3.07834 0.00024 0.00382 -0.00011 0.00370 -3.07464 D51 3.13504 -0.00046 -0.00478 -0.00374 -0.00853 3.12651 D52 -0.02852 0.00004 -0.00625 -0.00567 -0.01192 -0.04044 D53 3.08225 -0.00024 -0.00722 -0.00097 -0.00819 3.07407 D54 -0.06440 -0.00021 -0.00501 -0.00360 -0.00861 -0.07301 D55 0.03263 0.00005 0.00303 0.00449 0.00750 0.04014 D56 -3.11402 0.00008 0.00523 0.00186 0.00708 -3.10694 D57 3.13055 0.00040 0.00590 0.00089 0.00679 3.13734 D58 0.01080 -0.00010 0.00735 0.00281 0.01016 0.02096 D59 -0.01161 0.00031 0.00158 0.00154 0.00311 -0.00850 D60 -3.13135 -0.00019 0.00303 0.00346 0.00648 -3.12487 D61 -3.13985 0.00008 -0.00276 0.00011 -0.00265 3.14069 D62 0.00464 0.00006 -0.00434 0.00143 -0.00292 0.00172 D63 0.00231 0.00017 0.00162 -0.00055 0.00107 0.00338 D64 -3.13639 0.00015 0.00004 0.00077 0.00080 -3.13559 D65 1.19756 0.00010 0.01518 -0.00407 0.01026 1.20782 D66 -3.01308 0.00008 -0.00034 -0.00125 -0.00079 -3.01387 D67 -0.89924 -0.00007 0.00595 -0.00342 0.00259 -0.89665 D68 -2.99844 -0.00000 0.01573 -0.00444 0.01044 -2.98800 D69 -0.92590 -0.00002 0.00021 -0.00162 -0.00060 -0.92650 D70 1.18794 -0.00017 0.00651 -0.00379 0.00278 1.19072 D71 -0.88109 0.00002 0.01346 -0.00328 0.00932 -0.87177 D72 1.19145 0.00001 -0.00206 -0.00046 -0.00173 1.18973 D73 -2.97789 -0.00014 0.00424 -0.00263 0.00165 -2.97623 D74 1.79636 -0.00047 0.02311 0.00047 0.02372 1.82009 D75 -0.24372 0.00012 0.02695 0.00073 0.02761 -0.21612 D76 -2.36833 0.00038 0.02870 0.00065 0.02937 -2.33896 D77 -2.32326 -0.00083 0.01813 -0.00018 0.01803 -2.30524 D78 1.91984 -0.00023 0.02197 0.00008 0.02191 1.94175 D79 -0.20477 0.00003 0.02371 -0.00000 0.02368 -0.18109 D80 -0.27265 -0.00061 0.02392 0.00055 0.02436 -0.24829 D81 -2.31274 -0.00002 0.02776 0.00080 0.02825 -2.28449 D82 1.84584 0.00024 0.02950 0.00073 0.03001 1.87585 D83 -2.51867 0.00008 -0.06899 -0.00122 -0.07045 -2.58912 D84 -0.44070 -0.00016 -0.06352 -0.00315 -0.06687 -0.50758 D85 1.62103 -0.00001 -0.07409 -0.00316 -0.07734 1.54369 D86 1.65953 0.00013 -0.05989 -0.00545 -0.06537 1.59417 D87 -2.54569 -0.00011 -0.05443 -0.00738 -0.06179 -2.60748 D88 -0.48395 0.00004 -0.06499 -0.00739 -0.07225 -0.55621 D89 -0.45579 0.00003 -0.06660 -0.00344 -0.06979 -0.52558 D90 1.62217 -0.00021 -0.06114 -0.00537 -0.06621 1.55596 D91 -2.59928 -0.00006 -0.07170 -0.00538 -0.07667 -2.67595 D92 0.43551 -0.00001 0.03110 -0.00151 0.02969 0.46521 D93 -1.60025 -0.00012 0.02101 0.00245 0.02369 -1.57656 D94 2.60887 -0.00009 0.03407 0.00093 0.03478 2.64365 D95 2.44122 0.00007 0.03170 -0.00275 0.02942 2.47064 D96 0.40546 -0.00005 0.02161 0.00121 0.02342 0.42887 D97 -1.66861 -0.00001 0.03467 -0.00031 0.03451 -1.63410 D98 -1.73215 0.00016 0.03288 -0.00334 0.02975 -1.70240 D99 2.51527 0.00005 0.02280 0.00062 0.02374 2.53902 D100 0.44121 0.00008 0.03586 -0.00090 0.03484 0.47605 D101 -3.14128 0.00001 -0.00155 -0.00154 -0.00309 3.13881 D102 -0.00354 -0.00012 -0.00137 -0.00055 -0.00192 -0.00546 D103 -0.00281 0.00004 0.00017 -0.00297 -0.00279 -0.00561 D104 3.13493 -0.00009 0.00036 -0.00198 -0.00162 3.13330 D105 -0.01539 -0.00008 0.00026 0.00021 0.00048 -0.01491 D106 3.13018 0.00005 0.00008 -0.00081 -0.00073 3.12945 D107 3.13162 -0.00012 -0.00209 0.00302 0.00093 3.13255 D108 -0.00600 0.00001 -0.00227 0.00200 -0.00027 -0.00627 Item Value Threshold Converged? Maximum Force 0.003324 0.002500 NO RMS Force 0.000567 0.001667 YES Maximum Displacement 1.208519 0.010000 NO RMS Displacement 0.218391 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.893114 0.000000 3 P 2.842640 5.352931 0.000000 4 O 1.593362 1.676421 4.051919 0.000000 5 O 1.643134 3.756828 1.627235 2.535932 0.000000 6 O 3.964110 1.589633 6.508504 2.479326 4.936134 7 O 1.584919 4.026196 3.137864 2.482354 2.557890 8 O 3.121510 1.594300 5.781966 2.552591 4.361801 9 O 3.662093 5.921075 1.592713 4.950676 2.555090 10 O 4.052745 6.150879 1.591559 4.885106 2.529711 11 O 8.957161 6.940940 11.066584 7.413328 9.627982 12 O 7.819126 5.531305 9.707251 6.235576 8.196758 13 O 6.614465 4.476866 9.161313 5.162246 7.659079 14 O 1.485241 3.182318 3.496855 2.591209 2.581713 15 O 3.631526 1.473137 5.504367 2.626324 3.919654 16 O 3.064530 5.895458 1.487838 4.408328 2.559625 17 O 8.756706 6.078732 11.341496 7.334682 9.742168 18 O 11.513584 9.340256 14.335129 10.392687 12.872583 19 N 8.788403 6.564107 11.434642 7.407821 9.932608 20 N 9.949246 7.527936 12.701224 8.677723 11.165092 21 C 5.302571 2.634907 7.693474 3.779692 6.084410 22 C 8.002798 5.862228 10.501464 6.539825 9.011574 23 C 6.200318 3.883996 8.539156 4.633872 6.990092 24 C 8.580134 6.272718 10.884883 7.022928 9.362207 25 C 7.588535 5.118191 9.799362 6.003311 8.235097 26 C 9.048795 6.566004 11.726567 7.677299 10.168802 27 C 10.612872 8.417839 13.408603 9.422072 11.931865 28 C 9.431089 7.468063 12.115140 8.157652 10.685628 29 C 10.296758 8.325915 13.053096 9.105091 11.630928 30 H 2.136905 4.869691 2.612494 3.313121 2.594621 31 H 2.689850 2.158497 5.182239 2.658858 3.905181 32 H 4.484622 6.661559 2.147833 5.261232 3.121224 33 H 3.538715 5.813328 2.157816 4.947202 2.846265 34 H 8.908448 6.888513 10.852713 7.346815 9.421178 35 H 8.543971 6.143294 10.371821 6.972701 8.851283 36 H 10.311859 7.783279 13.050180 9.065109 11.494694 37 H 5.423467 2.760615 7.536067 3.913218 5.922041 38 H 5.838949 3.040538 8.346814 4.433231 6.733658 39 H 8.283548 6.437754 10.716206 6.872510 9.304429 40 H 5.900537 3.974263 8.048398 4.338799 6.569665 41 H 9.522368 7.081532 11.862093 7.966387 10.313107 42 H 7.896955 5.207637 10.161398 6.344602 8.556980 43 H 9.364294 7.639889 11.968902 8.116562 10.604304 44 H 10.919923 9.132128 13.669758 9.802249 12.305163 6 7 8 9 10 6 O 0.000000 7 O 4.649056 0.000000 8 O 2.502890 4.195230 0.000000 9 O 7.295972 4.320295 6.131640 0.000000 10 O 7.211233 4.309277 6.885135 2.445679 0.000000 11 O 5.449788 9.095058 7.866254 12.165737 11.285899 12 O 4.390288 8.352083 6.735454 10.617707 9.789881 13 O 2.904196 6.867754 4.980475 10.102254 9.778215 14 O 4.462958 2.643359 2.720640 3.714002 4.903268 15 O 2.619859 4.988930 2.639543 5.851369 6.051126 16 O 6.863854 2.617161 6.133643 2.643073 2.634011 17 O 4.859765 9.366070 6.314969 11.997974 11.969325 18 O 8.175189 11.794710 8.916007 14.976886 15.275851 19 N 5.079169 9.006781 6.756643 12.316655 12.113983 20 N 6.304162 10.373648 7.370221 13.361074 13.509854 21 C 1.449837 6.055287 3.551723 8.422054 8.235711 22 C 4.292782 8.180119 6.361928 11.481641 11.049725 23 C 2.403530 6.644832 4.791241 9.456931 8.984663 24 C 4.780718 8.890125 7.044034 11.851182 11.241419 25 C 3.786038 8.111860 6.058592 10.669378 10.108565 26 C 5.240889 9.484809 6.653464 12.455211 12.434521 27 C 7.161084 10.870228 8.134387 14.120923 14.288267 28 C 5.993874 9.465212 7.495450 13.045872 12.872767 29 C 6.948630 10.358247 8.142121 13.903404 13.903468 30 H 5.596964 0.989504 5.016302 3.835935 3.825619 31 H 3.350154 3.874060 0.986405 5.375572 6.401965 32 H 7.570485 4.415790 7.438050 3.236888 0.971473 33 H 7.229384 4.244526 5.769833 0.973220 3.336535 34 H 5.503046 9.123561 7.969012 11.938681 10.949110 35 H 5.109207 9.176319 7.328866 11.201735 10.402771 36 H 6.692222 10.862612 7.563591 13.606253 13.868177 37 H 2.088469 6.329848 3.953700 8.200688 7.911236 38 H 2.079730 6.671921 3.524535 8.939400 9.000401 39 H 4.849347 8.255056 6.950073 11.805439 11.242573 40 H 2.575828 6.188341 5.076557 9.099105 8.380691 41 H 5.636341 9.897065 7.768327 12.769066 12.225249 42 H 4.028470 8.582831 6.015338 10.892608 10.522840 43 H 6.124805 9.230338 7.751309 13.003539 12.689401 44 H 7.767009 10.858331 8.876188 14.553337 14.559585 11 12 13 14 15 11 O 0.000000 12 O 2.648425 0.000000 13 O 3.219445 3.553527 0.000000 14 O 9.790740 8.608547 7.148145 0.000000 15 O 7.374243 5.485542 5.309973 3.852589 0.000000 16 O 11.298123 10.259091 9.309533 3.735682 6.372708 17 O 4.324049 4.292429 3.056048 8.938506 6.447886 18 O 7.472164 8.552737 6.092918 11.419235 10.120823 19 N 3.585929 4.796495 2.355452 9.141693 7.332711 20 N 5.623306 6.349223 4.206764 9.981772 8.165606 21 C 4.581210 3.244064 2.411113 5.755581 3.039674 22 C 2.393756 3.624374 1.415982 8.561347 6.593809 23 C 3.116440 2.413396 1.431223 6.850798 4.409542 24 C 1.415408 2.472401 2.399455 9.228394 6.694052 25 C 2.432689 1.428263 2.373391 8.216821 5.321269 26 C 4.379690 4.988952 2.996355 9.232735 7.161179 27 C 6.287550 7.417442 4.924138 10.634480 9.213951 28 C 4.415139 6.027208 3.310853 9.760988 8.393590 29 C 5.671193 7.195254 4.464827 10.471304 9.258654 30 H 9.982562 9.202449 7.842141 3.028435 5.692504 31 H 8.774146 7.586578 5.920734 1.900787 2.979672 32 H 11.340129 9.997453 9.979229 5.482015 6.680045 33 H 12.312799 10.831897 10.041050 3.229040 5.856481 34 H 0.977667 2.027908 3.708701 9.800823 7.151153 35 H 3.174750 0.970570 4.298175 9.269830 5.917531 36 H 6.313813 6.738927 4.889174 10.239052 8.293786 37 H 4.910173 2.987742 3.350264 5.929626 2.619192 38 H 5.012310 3.826640 2.598063 6.038607 3.409928 39 H 2.343279 4.180268 2.064111 8.947282 7.276870 40 H 3.087825 2.457207 2.079166 6.765682 4.525695 41 H 2.072697 3.071569 3.235607 10.085876 7.415954 42 H 3.318987 2.092330 2.872262 8.356244 5.260669 43 H 4.237866 6.140737 3.424536 9.818527 8.644613 44 H 6.425152 8.134285 5.317144 11.089697 10.145545 16 17 18 19 20 16 O 0.000000 17 O 11.706738 0.000000 18 O 14.343894 4.568757 0.000000 19 N 11.525743 2.305840 4.060290 0.000000 20 N 12.865869 2.283619 2.286616 2.333474 0.000000 21 C 8.176232 3.743829 7.620553 4.381966 5.535973 22 C 10.626857 2.799137 5.527101 1.468981 3.693928 23 C 8.881206 3.424029 7.230446 3.481451 5.147597 24 C 11.174700 2.914895 6.415770 2.566025 4.396061 25 C 10.248866 2.961838 7.175309 3.466590 4.969653 26 C 11.944110 1.223595 3.590716 1.397897 1.378786 27 C 13.430783 3.617986 1.218750 2.844622 1.413476 28 C 12.050197 3.548110 3.575373 1.383411 2.674638 29 C 12.960420 4.069086 2.394547 2.408341 2.384768 30 H 1.737224 10.346368 12.756623 9.987894 11.359130 31 H 5.534457 7.290130 9.765048 7.716455 8.299365 32 H 2.679000 12.333044 15.585189 12.321177 13.841875 33 H 2.853290 11.858754 14.622572 12.178982 13.101909 34 H 11.184322 4.742492 8.270426 4.385479 6.309906 35 H 11.010619 4.412351 8.777218 5.243948 6.546815 36 H 13.293889 2.469982 2.482616 3.239235 1.013944 37 H 8.196997 4.328507 8.495273 5.245561 6.331909 38 H 8.828673 3.077595 6.875621 4.085864 4.803789 39 H 10.718412 3.841820 5.917408 2.052135 4.384098 40 H 8.346814 4.475895 8.119812 4.229608 6.113018 41 H 12.189465 2.653241 6.010160 2.634140 4.019554 42 H 10.693417 2.342087 6.844898 3.583446 4.567673 43 H 11.811210 4.383682 4.507123 2.081659 3.755954 44 H 13.474503 5.150448 2.703319 3.388875 3.375718 21 22 23 24 25 21 C 0.000000 22 C 3.585650 0.000000 23 C 1.512877 2.345904 0.000000 24 C 3.734325 1.547747 2.415645 0.000000 25 C 2.536543 2.432590 1.536502 1.549787 0.000000 26 C 4.355991 2.475066 3.827569 3.086943 3.600372 27 C 6.578854 4.311078 6.080367 5.242601 6.041081 28 C 5.529090 2.465971 4.615714 3.697883 4.758314 29 C 6.504525 3.730357 5.769487 4.868072 5.872674 30 H 6.986605 9.143747 7.585548 9.828255 9.033109 31 H 4.463299 7.313032 5.706028 7.998087 6.987517 32 H 8.612683 11.204965 9.221507 11.407059 10.357054 33 H 8.404566 11.443164 9.498654 11.910984 10.757587 34 H 4.569963 3.146091 3.212326 1.928165 2.357454 35 H 3.845535 4.238991 3.208938 2.915227 1.961771 36 H 5.854730 4.493164 5.664349 5.012164 5.394222 37 H 1.094149 4.372782 2.144837 4.171649 2.724694 38 H 1.093562 3.653244 2.152111 3.915950 2.853308 39 H 4.364263 1.095039 3.018621 2.146426 3.229196 40 H 2.143820 2.898214 1.099311 2.889512 2.161260 41 H 4.474894 2.201962 3.336643 1.095047 2.217161 42 H 2.617305 2.953348 2.178136 2.177814 1.090709 43 H 5.803274 2.577067 4.737148 3.851166 5.003118 44 H 7.438943 4.590337 6.673409 5.769553 6.845535 26 27 28 29 30 26 C 0.000000 27 C 2.517294 0.000000 28 C 2.417417 2.428782 0.000000 29 C 2.845569 1.453988 1.349335 0.000000 30 H 10.474211 11.842990 10.427963 11.317364 0.000000 31 H 7.623073 9.024702 8.408574 9.027826 4.567219 32 H 12.742434 14.568634 13.024703 14.092310 3.854786 33 H 12.275472 13.821371 12.862881 13.645422 3.805581 34 H 5.014106 7.094545 5.325625 6.571586 9.978752 35 H 5.241823 7.694573 6.522270 7.609626 10.017414 36 H 2.028389 2.071645 3.688520 3.305048 11.842958 37 H 5.125931 7.467637 6.467917 7.458348 7.195437 38 H 3.757283 5.918051 5.252497 6.053361 7.615490 39 H 3.336486 4.709699 2.461099 3.809749 9.190313 40 H 4.792791 6.941652 5.215745 6.458808 7.085068 41 H 2.848546 4.911791 3.744504 4.723476 10.845689 42 H 3.282254 5.798367 4.959282 5.897212 9.513227 43 H 3.357826 3.430860 1.084071 2.131155 10.165382 44 H 3.926906 2.186734 2.124901 1.081389 11.792606 31 32 33 34 35 31 H 0.000000 32 H 7.004871 0.000000 33 H 4.923227 4.073985 0.000000 34 H 8.849293 11.008570 12.150805 0.000000 35 H 8.178321 10.651695 11.425561 2.498025 0.000000 36 H 8.471615 14.260345 13.322419 6.912135 6.824052 37 H 4.758993 8.331439 8.271982 4.680242 3.447778 38 H 4.482786 9.439710 8.824195 5.109908 4.263901 39 H 7.858907 11.306520 11.790747 3.226934 4.869976 40 H 5.902376 8.526546 9.226894 3.048278 3.397724 41 H 8.741346 12.423646 12.806688 2.527562 3.194703 42 H 6.956415 10.858981 10.929895 3.263504 2.189964 43 H 8.632378 12.761929 12.858411 5.189341 6.734780 44 H 9.720914 14.707673 14.271992 7.363706 8.582938 36 37 38 39 40 36 H 0.000000 37 H 6.558176 0.000000 38 H 4.998523 1.791760 0.000000 39 H 5.281504 5.151824 4.578404 0.000000 40 H 6.695173 2.526211 3.051832 3.227430 0.000000 41 H 4.542610 4.857159 4.448196 2.822043 3.934312 42 H 4.803523 2.718944 2.552019 3.926960 3.037398 43 H 4.769341 6.744725 5.715936 2.099954 5.120979 44 H 4.218743 8.422596 7.027572 4.470128 7.278826 41 42 43 44 41 H 0.000000 42 H 2.394081 0.000000 43 H 4.084830 5.417236 0.000000 44 H 5.651393 6.936285 2.487312 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.837363 -0.855627 0.318768 2 15 0 -1.390254 -0.255677 -1.103142 3 15 0 -6.511330 0.104380 0.413042 4 8 0 -2.470178 -0.052318 0.162874 5 8 0 -4.973806 0.255580 -0.097892 6 8 0 -0.045744 0.099775 -0.333155 7 8 0 -3.975779 -1.006766 1.890380 8 8 0 -1.328539 -1.841500 -1.255298 9 8 0 -7.299199 -0.513498 -0.825595 10 8 0 -7.062937 1.597071 0.387263 11 8 0 4.056388 3.233259 1.414408 12 8 0 2.442978 3.704127 -0.632382 13 8 0 2.639016 0.425982 0.725150 14 8 0 -3.940454 -2.070666 -0.529168 15 8 0 -1.734169 0.555299 -2.283894 16 8 0 -6.558551 -0.624693 1.709146 17 8 0 4.658740 0.144424 -1.551003 18 8 0 7.413868 -3.242615 -0.205352 19 7 0 4.915770 -0.177745 0.717706 20 7 0 6.022669 -1.536299 -0.823141 21 6 0 1.015079 0.816294 -1.013802 22 6 0 3.942487 0.869219 1.056068 23 6 0 1.913284 1.444387 0.029042 24 6 0 4.159304 2.253344 0.398261 25 6 0 2.968423 2.376846 -0.585807 26 6 0 5.154365 -0.483709 -0.625266 27 6 0 6.669393 -2.342124 0.141384 28 6 0 5.487721 -0.931734 1.726765 29 6 0 6.331151 -1.960969 1.503146 30 1 0 -4.931217 -1.049483 2.144217 31 1 0 -2.231238 -2.228762 -1.345611 32 1 0 -7.208924 1.939266 1.284676 33 1 0 -7.078105 -1.449841 -0.972357 34 1 0 3.602127 3.996440 1.005709 35 1 0 2.861546 4.170276 -1.373672 36 1 0 6.215407 -1.757873 -1.793625 37 1 0 0.582535 1.597519 -1.646065 38 1 0 1.582274 0.110719 -1.627262 39 1 0 4.026479 1.005151 2.139386 40 1 0 1.299837 2.016366 0.739681 41 1 0 5.131324 2.316283 -0.102081 42 1 0 3.266329 2.027501 -1.575178 43 1 0 5.208542 -0.627280 2.729051 44 1 0 6.767906 -2.521110 2.318553 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2966110 0.0464646 0.0438085 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3615.2913795851 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.16886323 A.U. after 13 cycles Convg = 0.8430D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.019433486 RMS 0.001932892 Step number 30 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.17D+00 RLast= 7.07D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00154 0.00247 0.00299 0.00335 0.00512 Eigenvalues --- 0.01068 0.01357 0.01790 0.02208 0.02469 Eigenvalues --- 0.02529 0.02598 0.02617 0.02673 0.02795 Eigenvalues --- 0.02805 0.02823 0.03253 0.03449 0.03944 Eigenvalues --- 0.04338 0.04479 0.04809 0.05205 0.05300 Eigenvalues --- 0.05390 0.05433 0.05464 0.05513 0.05696 Eigenvalues --- 0.05778 0.05792 0.06263 0.06501 0.06614 Eigenvalues --- 0.06700 0.07539 0.07992 0.08840 0.10590 Eigenvalues --- 0.11584 0.13298 0.13885 0.14282 0.14616 Eigenvalues --- 0.14866 0.15117 0.15356 0.15578 0.15672 Eigenvalues --- 0.15738 0.15932 0.15985 0.16005 0.16011 Eigenvalues --- 0.16033 0.16299 0.16595 0.16920 0.17520 Eigenvalues --- 0.17763 0.17921 0.18776 0.19821 0.21101 Eigenvalues --- 0.21243 0.21683 0.21972 0.22138 0.22366 Eigenvalues --- 0.22397 0.22931 0.23540 0.24166 0.24234 Eigenvalues --- 0.24815 0.25015 0.25295 0.25877 0.27501 Eigenvalues --- 0.28061 0.29924 0.33316 0.33827 0.33923 Eigenvalues --- 0.34027 0.34308 0.34433 0.35788 0.36753 Eigenvalues --- 0.37377 0.38438 0.41173 0.43584 0.44651 Eigenvalues --- 0.47609 0.48495 0.49217 0.50758 0.51328 Eigenvalues --- 0.51554 0.52199 0.54783 0.56941 0.59487 Eigenvalues --- 0.61031 0.62183 0.63591 0.67825 0.76994 Eigenvalues --- 0.77274 0.78476 0.78649 0.89696 0.92040 Eigenvalues --- 0.93347 0.94347 0.95369 0.96653 0.97518 Eigenvalues --- 0.98892 0.99760 1.00003 1.00102 1.01640 Eigenvalues --- 1.151171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.711 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.794 Iteration 1 RMS(Cart)= 0.11794061 RMS(Int)= 0.00247930 Iteration 2 RMS(Cart)= 0.00729759 RMS(Int)= 0.00001146 Iteration 3 RMS(Cart)= 0.00002157 RMS(Int)= 0.00000445 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000445 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01102 0.00062 0.00000 -0.00306 -0.00306 3.00796 R2 3.10507 0.00784 0.00000 0.00148 0.00148 3.10655 R3 2.99506 -0.00237 0.00000 -0.00135 -0.00135 2.99371 R4 2.80670 0.00160 0.00000 0.00258 0.00258 2.80928 R5 3.16798 0.00025 0.00000 0.00706 0.00706 3.17504 R6 3.00397 -0.00056 0.00000 0.00014 0.00014 3.00411 R7 3.01279 0.00014 0.00000 -0.00078 -0.00078 3.01201 R8 2.78383 0.00057 0.00000 -0.00023 -0.00023 2.78360 R9 3.07503 0.00542 0.00000 0.00431 0.00431 3.07934 R10 3.00979 0.00026 0.00000 0.00040 0.00040 3.01019 R11 3.00761 -0.00119 0.00000 -0.00055 -0.00055 3.00706 R12 2.81161 0.00155 0.00000 0.00028 0.00028 2.81189 R13 2.73979 -0.00002 0.00000 0.00109 0.00109 2.74089 R14 1.86989 0.00385 0.00000 0.00180 0.00180 1.87170 R15 1.86404 0.00014 0.00000 0.00187 0.00187 1.86591 R16 1.83912 0.00083 0.00000 0.00046 0.00046 1.83958 R17 1.83582 0.00043 0.00000 -0.00007 -0.00007 1.83574 R18 2.67473 -0.00099 0.00000 -0.00223 -0.00223 2.67250 R19 1.84752 -0.00181 0.00000 0.00010 0.00010 1.84762 R20 2.69903 -0.00035 0.00000 0.00332 0.00332 2.70235 R21 1.83411 -0.00093 0.00000 -0.00064 -0.00064 1.83348 R22 2.67582 -0.00051 0.00000 0.00017 0.00016 2.67598 R23 2.70462 -0.00067 0.00000 -0.00230 -0.00230 2.70232 R24 2.31226 -0.00021 0.00000 0.00030 0.00030 2.31256 R25 2.30310 0.00012 0.00000 -0.00003 -0.00003 2.30308 R26 2.77597 -0.00054 0.00000 -0.00037 -0.00037 2.77560 R27 2.64164 0.00120 0.00000 -0.00067 -0.00067 2.64097 R28 2.61427 -0.00004 0.00000 0.00023 0.00023 2.61450 R29 2.60553 0.00046 0.00000 -0.00101 -0.00101 2.60451 R30 2.67108 0.00043 0.00000 0.00063 0.00063 2.67171 R31 1.91608 0.00022 0.00000 -0.00016 -0.00016 1.91592 R32 2.85892 -0.00023 0.00000 -0.00006 -0.00006 2.85886 R33 2.06764 -0.00008 0.00000 -0.00016 -0.00016 2.06748 R34 2.06653 0.00026 0.00000 0.00064 0.00064 2.06717 R35 2.92482 -0.00161 0.00000 -0.00354 -0.00354 2.92128 R36 2.06932 -0.00018 0.00000 -0.00008 -0.00008 2.06925 R37 2.90357 -0.00011 0.00000 -0.00208 -0.00207 2.90149 R38 2.07740 -0.00037 0.00000 0.00010 0.00010 2.07750 R39 2.92867 -0.00133 0.00000 0.00008 0.00008 2.92875 R40 2.06934 0.00115 0.00000 0.00156 0.00156 2.07089 R41 2.06114 0.00028 0.00000 -0.00155 -0.00155 2.05959 R42 2.74764 0.00077 0.00000 -0.00077 -0.00077 2.74687 R43 2.54987 0.00010 0.00000 0.00007 0.00007 2.54994 R44 2.04860 0.00025 0.00000 -0.00019 -0.00019 2.04841 R45 2.04353 0.00015 0.00000 -0.00004 -0.00004 2.04348 A1 1.80051 -0.00355 0.00000 0.00291 0.00291 1.80342 A2 1.79264 -0.00375 0.00000 0.00120 0.00119 1.79384 A3 1.99999 0.00141 0.00000 -0.00033 -0.00033 1.99966 A4 1.82920 0.00706 0.00000 0.00111 0.00111 1.83031 A5 1.93957 -0.00272 0.00000 -0.00567 -0.00567 1.93390 A6 2.07378 0.00132 0.00000 0.00151 0.00151 2.07529 A7 1.72331 -0.00083 0.00000 -0.00025 -0.00025 1.72306 A8 1.79022 0.00230 0.00000 -0.00074 -0.00074 1.78948 A9 1.96940 -0.00108 0.00000 -0.00249 -0.00249 1.96691 A10 1.80895 -0.00211 0.00000 -0.00277 -0.00278 1.80617 A11 2.05172 -0.00003 0.00000 -0.00028 -0.00028 2.05144 A12 2.07159 0.00160 0.00000 0.00553 0.00553 2.07712 A13 1.83305 -0.00156 0.00000 0.00305 0.00305 1.83610 A14 1.80827 -0.00081 0.00000 0.00217 0.00217 1.81044 A15 1.92735 0.00566 0.00000 -0.00190 -0.00190 1.92545 A16 1.75158 -0.00022 0.00000 -0.00367 -0.00367 1.74791 A17 2.06198 -0.00165 0.00000 0.00256 0.00256 2.06454 A18 2.05183 -0.00184 0.00000 -0.00175 -0.00174 2.05008 A19 2.17180 0.00041 0.00000 -0.01253 -0.01253 2.15927 A20 2.10719 0.01943 0.00000 -0.01079 -0.01079 2.09640 A21 2.09667 -0.00098 0.00000 -0.00408 -0.00408 2.09259 A22 1.92071 0.00150 0.00000 -0.00022 -0.00022 1.92049 A23 1.94317 -0.00035 0.00000 -0.00024 -0.00024 1.94293 A24 1.95858 0.00040 0.00000 -0.00124 -0.00124 1.95734 A25 1.94710 -0.00034 0.00000 0.00053 0.00053 1.94763 A26 1.84845 -0.00205 0.00000 -0.00092 -0.00092 1.84753 A27 1.88870 0.00002 0.00000 0.00222 0.00222 1.89092 A28 1.93661 -0.00023 0.00000 0.00077 0.00074 1.93735 A29 2.08331 -0.00064 0.00000 -0.00073 -0.00073 2.08258 A30 2.08790 0.00044 0.00000 0.00016 0.00016 2.08805 A31 2.10701 0.00018 0.00000 -0.00011 -0.00011 2.10689 A32 2.24649 0.00006 0.00000 0.00002 0.00002 2.24651 A33 2.00854 -0.00002 0.00000 0.00028 0.00028 2.00883 A34 2.02815 -0.00004 0.00000 -0.00030 -0.00030 2.02785 A35 1.89228 0.00063 0.00000 0.00206 0.00206 1.89434 A36 1.91229 -0.00050 0.00000 -0.00020 -0.00020 1.91209 A37 1.90074 0.00010 0.00000 -0.00187 -0.00187 1.89887 A38 1.91410 0.00035 0.00000 0.00070 0.00070 1.91480 A39 1.92476 -0.00081 0.00000 -0.00172 -0.00172 1.92304 A40 1.91937 0.00023 0.00000 0.00103 0.00103 1.92040 A41 1.91026 -0.00004 0.00000 -0.00122 -0.00122 1.90904 A42 1.88553 -0.00043 0.00000 -0.00103 -0.00105 1.88448 A43 1.91842 0.00048 0.00000 0.00115 0.00115 1.91957 A44 2.03382 -0.00018 0.00000 0.00001 0.00001 2.03383 A45 1.83955 0.00013 0.00000 -0.00024 -0.00024 1.83931 A46 1.87413 0.00011 0.00000 0.00154 0.00155 1.87568 A47 1.91867 -0.00018 0.00000 -0.00265 -0.00265 1.91602 A48 1.85276 0.00045 0.00000 0.00358 0.00356 1.85632 A49 1.91642 -0.00012 0.00000 0.00299 0.00299 1.91941 A50 1.96473 -0.00056 0.00000 -0.00533 -0.00532 1.95941 A51 1.90743 0.00064 0.00000 0.00244 0.00243 1.90986 A52 1.90300 -0.00026 0.00000 -0.00087 -0.00088 1.90213 A53 1.87950 -0.00204 0.00000 -0.01036 -0.01035 1.86915 A54 1.92284 -0.00006 0.00000 0.00261 0.00261 1.92545 A55 1.93133 0.00161 0.00000 0.00297 0.00295 1.93428 A56 1.80646 0.00125 0.00000 0.00227 0.00226 1.80872 A57 1.94974 0.00026 0.00000 0.00064 0.00064 1.95038 A58 1.96858 -0.00114 0.00000 0.00122 0.00122 1.96980 A59 1.90115 0.00074 0.00000 -0.00131 -0.00131 1.89984 A60 1.95784 0.00014 0.00000 0.00079 0.00079 1.95863 A61 1.94824 -0.00056 0.00000 -0.00119 -0.00119 1.94705 A62 1.79798 -0.00102 0.00000 -0.00171 -0.00172 1.79625 A63 1.93496 0.00043 0.00000 0.00305 0.00305 1.93802 A64 1.91832 0.00027 0.00000 0.00044 0.00044 1.91876 A65 2.14760 0.00007 0.00000 -0.00003 -0.00003 2.14757 A66 2.13935 0.00023 0.00000 -0.00004 -0.00004 2.13931 A67 1.99594 -0.00029 0.00000 0.00009 0.00008 1.99603 A68 2.10201 -0.00007 0.00000 -0.00046 -0.00046 2.10155 A69 2.21711 0.00011 0.00000 0.00049 0.00049 2.21760 A70 1.96406 -0.00004 0.00000 -0.00003 -0.00003 1.96403 A71 2.15709 -0.00000 0.00000 -0.00006 -0.00006 2.15702 A72 1.99856 0.00001 0.00000 0.00025 0.00025 1.99881 A73 2.12753 -0.00001 0.00000 -0.00019 -0.00019 2.12734 A74 2.09507 0.00010 0.00000 -0.00012 -0.00012 2.09494 A75 2.06743 -0.00012 0.00000 0.00045 0.00045 2.06788 A76 2.12069 0.00002 0.00000 -0.00032 -0.00032 2.12037 D1 -1.83190 0.00234 0.00000 0.08885 0.08885 -1.74305 D2 2.55289 -0.00291 0.00000 0.08634 0.08634 2.63923 D3 0.27889 -0.00262 0.00000 0.08367 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0.57455 D22 1.26327 0.00125 0.00000 -0.04017 -0.04016 1.22311 D23 3.13528 -0.00012 0.00000 -0.03825 -0.03825 3.09703 D24 -0.89402 -0.00384 0.00000 -0.04190 -0.04191 -0.93593 D25 -1.92422 -0.00224 0.00000 0.04503 0.04503 -1.87920 D26 2.46728 -0.00029 0.00000 0.04235 0.04235 2.50964 D27 0.20685 0.00328 0.00000 0.04319 0.04319 0.25003 D28 2.78962 0.00040 0.00000 -0.01873 -0.01873 2.77089 D29 0.70111 -0.00011 0.00000 -0.02069 -0.02069 0.68042 D30 -1.39892 -0.00015 0.00000 -0.02069 -0.02069 -1.41961 D31 -2.48797 0.00118 0.00000 0.07237 0.07237 -2.41560 D32 -0.52929 0.00155 0.00000 0.07087 0.07085 -0.45844 D33 1.65967 0.00120 0.00000 0.07646 0.07646 1.73613 D34 -2.64937 0.00002 0.00000 -0.01272 -0.01273 -2.66210 D35 1.65488 0.00074 0.00000 -0.01030 -0.01030 1.64458 D36 -0.50696 0.00070 0.00000 -0.01057 -0.01057 -0.51753 D37 -2.33920 0.00015 0.00000 0.01367 0.01367 -2.32553 D38 -0.10839 -0.00040 0.00000 0.01212 0.01211 -0.09627 D39 1.93151 -0.00026 0.00000 0.01401 0.01400 1.94551 D40 2.52383 -0.00018 0.00000 -0.01769 -0.01770 2.50613 D41 0.39431 0.00032 0.00000 -0.01194 -0.01195 0.38236 D42 -1.66033 0.00043 0.00000 -0.01446 -0.01448 -1.67481 D43 1.19814 -0.00070 0.00000 -0.01339 -0.01340 1.18474 D44 -0.94693 0.00004 0.00000 -0.01100 -0.01100 -0.95793 D45 -3.02269 -0.00009 0.00000 -0.01279 -0.01279 -3.03549 D46 -1.83726 -0.00050 0.00000 -0.00628 -0.00629 -1.84355 D47 2.30086 0.00025 0.00000 -0.00389 -0.00389 2.29697 D48 0.22509 0.00012 0.00000 -0.00568 -0.00568 0.21941 D49 0.09230 -0.00025 0.00000 0.00049 0.00048 0.09279 D50 -3.07464 0.00033 0.00000 0.00111 0.00111 -3.07354 D51 3.12651 -0.00044 0.00000 -0.00669 -0.00669 3.11982 D52 -0.04044 0.00014 0.00000 -0.00607 -0.00607 -0.04650 D53 3.07407 -0.00026 0.00000 -0.00273 -0.00273 3.07134 D54 -0.07301 -0.00023 0.00000 -0.00263 -0.00263 -0.07564 D55 0.04014 -0.00000 0.00000 0.00452 0.00452 0.04466 D56 -3.10694 0.00003 0.00000 0.00462 0.00462 -3.10232 D57 3.13734 0.00039 0.00000 0.00332 0.00332 3.14065 D58 0.02096 -0.00018 0.00000 0.00270 0.00270 0.02366 D59 -0.00850 0.00029 0.00000 0.00626 0.00626 -0.00224 D60 -3.12487 -0.00029 0.00000 0.00564 0.00564 -3.11923 D61 3.14069 0.00009 0.00000 0.00200 0.00200 -3.14049 D62 0.00172 0.00006 0.00000 0.00231 0.00231 0.00403 D63 0.00338 0.00020 0.00000 -0.00097 -0.00097 0.00241 D64 -3.13559 0.00017 0.00000 -0.00066 -0.00066 -3.13625 D65 1.20782 0.00008 0.00000 0.00228 0.00227 1.21009 D66 -3.01387 0.00018 0.00000 0.00163 0.00164 -3.01223 D67 -0.89665 -0.00007 0.00000 -0.00129 -0.00129 -0.89794 D68 -2.98800 0.00005 0.00000 0.00368 0.00368 -2.98432 D69 -0.92650 0.00015 0.00000 0.00304 0.00304 -0.92346 D70 1.19072 -0.00009 0.00000 0.00011 0.00011 1.19083 D71 -0.87177 0.00005 0.00000 0.00431 0.00431 -0.86746 D72 1.18973 0.00014 0.00000 0.00367 0.00367 1.19340 D73 -2.97623 -0.00010 0.00000 0.00074 0.00074 -2.97549 D74 1.82009 -0.00012 0.00000 -0.00715 -0.00715 1.81294 D75 -0.21612 0.00023 0.00000 -0.00675 -0.00675 -0.22287 D76 -2.33896 0.00068 0.00000 -0.00995 -0.00994 -2.34890 D77 -2.30524 -0.00065 0.00000 -0.00962 -0.00962 -2.31486 D78 1.94175 -0.00031 0.00000 -0.00922 -0.00922 1.93253 D79 -0.18109 0.00015 0.00000 -0.01242 -0.01241 -0.19351 D80 -0.24829 -0.00051 0.00000 -0.00878 -0.00879 -0.25707 D81 -2.28449 -0.00017 0.00000 -0.00839 -0.00839 -2.29288 D82 1.87585 0.00029 0.00000 -0.01159 -0.01158 1.86427 D83 -2.58912 0.00018 0.00000 0.00835 0.00835 -2.58077 D84 -0.50758 0.00015 0.00000 0.00776 0.00777 -0.49981 D85 1.54369 0.00010 0.00000 0.00873 0.00873 1.55243 D86 1.59417 0.00043 0.00000 0.01236 0.01237 1.60653 D87 -2.60748 0.00040 0.00000 0.01177 0.01178 -2.59570 D88 -0.55621 0.00035 0.00000 0.01274 0.01274 -0.54346 D89 -0.52558 0.00016 0.00000 0.01339 0.01338 -0.51220 D90 1.55596 0.00013 0.00000 0.01280 0.01279 1.56875 D91 -2.67595 0.00008 0.00000 0.01376 0.01376 -2.66219 D92 0.46521 0.00184 0.00000 0.00664 0.00665 0.47185 D93 -1.57656 0.00149 0.00000 0.00880 0.00881 -1.56775 D94 2.64365 0.00142 0.00000 0.00599 0.00600 2.64965 D95 2.47064 0.00011 0.00000 -0.00296 -0.00296 2.46768 D96 0.42887 -0.00024 0.00000 -0.00080 -0.00080 0.42808 D97 -1.63410 -0.00032 0.00000 -0.00361 -0.00361 -1.63771 D98 -1.70240 0.00061 0.00000 -0.00010 -0.00010 -1.70250 D99 2.53902 0.00025 0.00000 0.00206 0.00206 2.54108 D100 0.47605 0.00018 0.00000 -0.00075 -0.00075 0.47530 D101 3.13881 0.00006 0.00000 -0.00382 -0.00381 3.13500 D102 -0.00546 -0.00011 0.00000 -0.00245 -0.00245 -0.00791 D103 -0.00561 0.00009 0.00000 -0.00415 -0.00415 -0.00976 D104 3.13330 -0.00008 0.00000 -0.00279 -0.00279 3.13052 D105 -0.01491 -0.00012 0.00000 0.00105 0.00105 -0.01386 D106 3.12945 0.00005 0.00000 -0.00036 -0.00036 3.12909 D107 3.13255 -0.00015 0.00000 0.00094 0.00094 3.13350 D108 -0.00627 0.00001 0.00000 -0.00047 -0.00047 -0.00674 Item Value Threshold Converged? Maximum Force 0.019433 0.002500 NO RMS Force 0.001933 0.001667 NO Maximum Displacement 0.576400 0.010000 NO RMS Displacement 0.118462 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.885417 0.000000 3 P 2.836522 5.292183 0.000000 4 O 1.591742 1.680156 4.068188 0.000000 5 O 1.643916 3.702400 1.629515 2.538215 0.000000 6 O 3.978386 1.589709 6.499711 2.482008 4.904669 7 O 1.584202 4.048363 3.176516 2.481710 2.559047 8 O 3.143171 1.593886 5.740347 2.554478 4.343576 9 O 3.615060 5.772256 1.592925 4.908133 2.560063 10 O 4.068325 6.110526 1.591269 4.942588 2.533450 11 O 8.950628 6.933121 11.064771 7.393503 9.565144 12 O 7.766187 5.519502 9.599230 6.198389 8.062076 13 O 6.651716 4.479267 9.194974 5.164454 7.641611 14 O 1.486609 3.181749 3.434725 2.590685 2.578460 15 O 3.586013 1.473017 5.353973 2.627261 3.799901 16 O 3.076533 5.889753 1.487986 4.445906 2.559971 17 O 8.729272 6.019348 11.243480 7.283304 9.624644 18 O 11.573055 9.308716 14.365646 10.388666 12.859264 19 N 8.835703 6.552954 11.470942 7.408947 9.914793 20 N 9.973088 7.485648 12.677605 8.654783 11.108332 21 C 5.296368 2.632374 7.633599 3.770575 6.007777 22 C 8.041712 5.862218 10.540156 6.542828 8.992064 23 C 6.198622 3.880787 8.514041 4.619997 6.925816 24 C 8.583183 6.265334 10.865048 7.008958 9.294611 25 C 7.566263 5.107200 9.727611 5.978837 8.132765 26 C 9.061447 6.527026 11.694008 7.651301 10.101779 27 C 10.670040 8.390410 13.442717 9.419015 11.918458 28 C 9.510944 7.468032 12.209836 8.176997 10.711352 29 C 10.379561 8.317199 13.144568 9.120966 11.656522 30 H 2.136794 4.877404 2.651753 3.309217 2.587622 31 H 2.681878 2.158679 5.120055 2.637532 3.886472 32 H 4.500366 6.639824 2.147899 5.324036 3.105516 33 H 3.453508 5.613269 2.157358 4.849970 2.831630 34 H 8.817475 6.826003 10.753686 7.256106 9.270279 35 H 8.486539 6.135643 10.234628 6.937389 8.699802 36 H 10.317467 7.728588 12.986414 9.029814 11.411042 37 H 5.381260 2.749557 7.417002 3.889844 5.798388 38 H 5.853058 3.045844 8.287880 4.436879 6.668887 39 H 8.342746 6.449423 10.805876 6.889702 9.319638 40 H 5.886734 3.969609 8.037721 4.317608 6.507736 41 H 9.525809 7.073415 11.826362 7.953028 10.236057 42 H 7.871152 5.193003 10.056569 6.318997 8.436963 43 H 9.464179 7.655797 12.110045 8.152182 10.662266 44 H 11.022397 9.130845 13.799688 9.829216 12.358472 6 7 8 9 10 6 O 0.000000 7 O 4.711950 0.000000 8 O 2.499891 4.254035 0.000000 9 O 7.191594 4.328637 5.984893 0.000000 10 O 7.231086 4.371639 6.855677 2.441876 0.000000 11 O 5.447389 9.142120 7.868854 12.077075 11.320968 12 O 4.391540 8.331311 6.742140 10.435441 9.693724 13 O 2.904627 6.978152 4.996718 10.030868 9.839902 14 O 4.478334 2.645075 2.746873 3.588092 4.855028 15 O 2.619600 4.961220 2.643384 5.619437 5.902669 16 O 6.922306 2.679574 6.155434 2.645402 2.632494 17 O 4.805335 9.422845 6.284861 11.772040 11.868594 18 O 8.142400 11.973072 8.905854 14.858840 15.307796 19 N 5.066191 9.148619 6.764409 12.230223 12.169355 20 N 6.262965 10.501868 7.352355 13.196902 13.486667 21 C 1.450416 6.098174 3.564429 8.264846 8.189690 22 C 4.292943 8.298387 6.376660 11.411663 11.116520 23 C 2.405749 6.696665 4.802017 9.339001 8.984458 24 C 4.778800 8.957762 7.054795 11.731314 11.243098 25 C 3.783812 8.141529 6.068939 10.504142 10.048969 26 C 5.202806 9.591624 6.639282 12.291908 12.407011 27 C 7.131728 11.041308 8.127698 14.012673 14.328997 28 C 5.989344 9.651148 7.510004 13.014519 12.993125 29 C 6.935138 10.555934 8.149354 13.860111 14.014422 30 H 5.647633 0.990459 5.073155 3.873629 3.867136 31 H 3.338715 3.876553 0.987394 5.226019 6.354952 32 H 7.618233 4.482544 7.433592 3.245050 0.971434 33 H 7.069284 4.224961 5.568023 0.973465 3.332737 34 H 5.448117 9.069034 7.920158 11.766146 10.885395 35 H 5.114517 9.148857 7.344180 10.989426 10.263884 36 H 6.641770 10.971390 7.536108 13.396833 13.795664 37 H 2.088762 6.323875 3.958743 7.994189 7.798186 38 H 2.079134 6.742966 3.552687 8.770044 8.943802 39 H 4.860329 8.395541 6.969376 11.790184 11.373071 40 H 2.581224 6.216714 5.078673 9.009402 8.409440 41 H 5.633954 9.969436 7.782966 12.626900 12.201792 42 H 4.023055 8.613043 6.029936 10.685187 10.415087 43 H 6.135009 9.435501 7.776872 13.025125 12.867087 44 H 7.759211 11.081632 8.888221 14.548256 14.713655 11 12 13 14 15 11 O 0.000000 12 O 2.655021 0.000000 13 O 3.204320 3.552507 0.000000 14 O 9.796212 8.582256 7.191391 0.000000 15 O 7.359751 5.465662 5.301539 3.825581 0.000000 16 O 11.374919 10.218137 9.435537 3.697724 6.277263 17 O 4.330675 4.286893 3.041057 8.926745 6.364830 18 O 7.470476 8.547517 6.089884 11.481540 10.061473 19 N 3.579440 4.794734 2.354346 9.194053 7.301929 20 N 5.624099 6.343676 4.199296 10.013576 8.097390 21 C 4.574822 3.245851 2.407864 5.764683 3.028773 22 C 2.382233 3.625527 1.416069 8.606183 6.579477 23 C 3.109780 2.412764 1.430004 6.862583 4.398129 24 C 1.414227 2.474524 2.397062 9.245743 6.672461 25 C 2.433985 1.430022 2.374707 8.215321 5.296721 26 C 4.380886 4.984686 2.987315 9.255498 7.099331 27 C 6.285391 7.413341 4.920938 10.694663 9.160915 28 C 4.406501 6.026812 3.312898 9.839445 8.373745 29 C 5.665557 7.193714 4.465067 10.552352 9.227495 30 H 10.015470 9.149575 7.947444 3.036715 5.637175 31 H 8.763413 7.586283 5.924967 1.905530 3.003570 32 H 11.411015 9.919182 10.082883 5.441186 6.545133 33 H 12.171068 10.610277 9.914800 3.056263 5.588233 34 H 0.977721 2.014713 3.654448 9.730763 7.090407 35 H 3.176751 0.970233 4.300317 9.243941 5.899633 36 H 6.316705 6.731943 4.880620 10.255265 8.210386 37 H 4.909690 2.990749 3.347542 5.909316 2.599673 38 H 4.998949 3.830914 2.591221 6.070077 3.402523 39 H 2.330795 4.185463 2.064969 9.005906 7.276867 40 H 3.087916 2.450738 2.080278 6.763177 4.517793 41 H 2.074364 3.074973 3.237569 10.106467 7.389749 42 H 3.320310 2.092409 2.879688 8.355209 5.225969 43 H 4.225091 6.142558 3.430298 9.912470 8.643165 44 H 6.418034 8.133328 5.318691 11.186756 10.122133 16 17 18 19 20 16 O 0.000000 17 O 11.723363 0.000000 18 O 14.517559 4.568353 0.000000 19 N 11.677606 2.305638 4.059846 0.000000 20 N 12.972753 2.283250 2.286599 2.332787 0.000000 21 C 8.193581 3.686996 7.583674 4.361057 5.492182 22 C 10.765467 2.797849 5.526390 1.468786 3.692677 23 C 8.934377 3.396038 7.217381 3.474688 5.129427 24 C 11.246710 2.921858 6.414513 2.564261 4.396993 25 C 10.260598 2.950744 7.166435 3.462216 4.959884 26 C 12.031750 1.223752 3.590237 1.397540 1.378249 27 C 13.601581 3.618011 1.218736 2.844270 1.413808 28 C 12.267844 3.547988 3.575159 1.383535 2.674223 29 C 13.184829 4.069082 2.394452 2.408441 2.384679 30 H 1.803488 10.390756 12.951073 10.131525 11.490012 31 H 5.511598 7.266039 9.760457 7.719132 8.286990 32 H 2.681579 12.278281 15.683679 12.430046 13.876228 33 H 2.869013 11.588456 14.455195 12.038964 12.889490 34 H 11.150734 4.751104 8.275442 4.373123 6.315576 35 H 10.943321 4.415781 8.773031 5.241730 6.544850 36 H 13.362895 2.469716 2.482159 3.238550 1.013861 37 H 8.147757 4.268529 8.452900 5.223740 6.283817 38 H 8.858540 3.007230 6.823038 4.051464 4.744487 39 H 10.905584 3.841808 5.916559 2.051757 4.383204 40 H 8.400007 4.453391 8.116359 4.232824 6.102798 41 H 12.253362 2.678851 6.011944 2.634260 4.028596 42 H 10.680814 2.332046 6.834375 3.579617 4.557231 43 H 12.070973 4.383505 4.506826 2.081854 3.755429 44 H 13.741387 5.150401 2.703798 3.388847 3.375828 21 22 23 24 25 21 C 0.000000 22 C 3.578191 0.000000 23 C 1.512843 2.345568 0.000000 24 C 3.726206 1.545875 2.413167 0.000000 25 C 2.531092 2.433317 1.535405 1.549830 0.000000 26 C 4.314087 2.474061 3.808900 3.089572 3.591736 27 C 6.544587 4.310414 6.068262 5.241727 6.033311 28 C 5.514537 2.466020 4.613906 3.694993 4.755551 29 C 6.482547 3.730287 5.764142 4.866107 5.868065 30 H 7.010022 9.258334 7.621015 9.881100 9.039525 31 H 4.474518 7.317461 5.706958 8.000970 6.992956 32 H 8.594583 11.318377 9.252707 11.447087 10.326961 33 H 8.199950 11.318413 9.330271 11.741622 10.548327 34 H 4.523701 3.115743 3.159076 1.926537 2.339177 35 H 3.852378 4.238759 3.211460 2.913854 1.964570 36 H 5.804103 4.491913 5.642921 5.013844 5.382951 37 H 1.094063 4.366146 2.145252 4.164004 2.717356 38 H 1.093898 3.635980 2.151091 3.901067 2.847601 39 H 4.365601 1.094998 3.024857 2.145929 3.233580 40 H 2.145612 2.906742 1.099366 2.893367 2.159692 41 H 4.466433 2.201383 3.336143 1.095870 2.218686 42 H 2.608934 2.955922 2.178740 2.177563 1.089888 43 H 5.800433 2.577584 4.742249 3.847060 5.003393 44 H 7.421130 4.590168 6.670591 5.766786 6.841682 26 27 28 29 30 26 C 0.000000 27 C 2.517124 0.000000 28 C 2.417135 2.428368 0.000000 29 C 2.845404 1.453581 1.349370 0.000000 30 H 10.577662 12.026746 10.626601 11.532857 0.000000 31 H 7.611346 9.020730 8.415782 9.031419 4.576363 32 H 12.766885 14.672989 13.205978 14.268656 3.891962 33 H 12.063410 13.662044 12.774691 13.546701 3.838463 34 H 5.016051 7.096490 5.311162 6.564961 9.902210 35 H 5.241763 7.691346 6.519220 7.606333 9.952790 36 H 2.028022 2.071693 3.688028 3.304720 11.951038 37 H 5.081773 7.429351 6.452506 7.434299 7.161076 38 H 3.700810 5.867772 5.222402 6.014875 7.669704 39 H 3.336072 4.708799 2.460244 3.809080 9.333375 40 H 4.781886 6.939430 5.226173 6.465482 7.097078 41 H 2.861784 4.914073 3.739374 4.720641 10.902054 42 H 3.274160 5.789426 4.955934 5.891428 9.517602 43 H 3.357495 3.430286 1.083973 2.130995 10.387512 44 H 3.926706 2.186632 2.124725 1.081366 12.041537 31 32 33 34 35 31 H 0.000000 32 H 6.972483 0.000000 33 H 4.718244 4.085701 0.000000 34 H 8.785322 10.970802 11.929127 0.000000 35 H 8.190700 10.527567 11.179825 2.505874 0.000000 36 H 8.454255 14.244376 13.068305 6.923133 6.822451 37 H 4.767023 8.238902 8.025164 4.643659 3.454944 38 H 4.516957 9.415434 8.609392 5.069919 4.275395 39 H 7.863329 11.487483 11.716257 3.192569 4.870716 40 H 5.888060 8.582830 9.084101 2.982030 3.392577 41 H 8.751919 12.440005 12.617969 2.557294 3.194360 42 H 6.972653 10.781586 10.683540 3.260612 2.194256 43 H 8.645940 13.002065 12.819913 5.165652 6.731667 44 H 9.727752 14.931650 14.209893 7.354991 8.579010 36 37 38 39 40 36 H 0.000000 37 H 6.501032 0.000000 38 H 4.933413 1.792612 0.000000 39 H 5.280705 5.155725 4.567217 0.000000 40 H 6.679932 2.528796 3.052513 3.246497 0.000000 41 H 4.554514 4.847090 4.432831 2.818408 3.938566 42 H 4.791368 2.702517 2.546545 3.931002 3.034819 43 H 4.768752 6.742114 5.697306 2.099003 5.140085 44 H 4.218647 8.402922 6.992724 4.469116 7.289150 41 42 43 44 41 H 0.000000 42 H 2.395618 0.000000 43 H 4.075201 5.416648 0.000000 44 H 5.645938 6.930926 2.486816 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.852650 -0.834456 0.453799 2 15 0 -1.386634 -0.363660 -0.968435 3 15 0 -6.508012 0.144864 0.264485 4 8 0 -2.447496 -0.101079 0.307712 5 8 0 -4.924013 0.287354 -0.090426 6 8 0 -0.028808 0.019881 -0.236056 7 8 0 -4.066349 -0.872971 2.023049 8 8 0 -1.329207 -1.954492 -1.048625 9 8 0 -7.154647 -0.583201 -0.996147 10 8 0 -7.075033 1.617433 0.059141 11 8 0 4.052427 3.271798 1.326826 12 8 0 2.369200 3.671130 -0.687228 13 8 0 2.669162 0.438519 0.755184 14 8 0 -3.973511 -2.098585 -0.319103 15 8 0 -1.748891 0.399815 -2.174939 16 8 0 -6.683322 -0.477230 1.604771 17 8 0 4.582072 0.111266 -1.586121 18 8 0 7.456417 -3.184684 -0.265250 19 7 0 4.952198 -0.131156 0.676665 20 7 0 6.008234 -1.521765 -0.870232 21 6 0 1.003671 0.738936 -0.957619 22 6 0 3.976720 0.909833 1.026119 23 6 0 1.907239 1.419642 0.046819 24 6 0 4.145514 2.277450 0.325505 25 6 0 2.923521 2.354402 -0.624645 26 6 0 5.132351 -0.477557 -0.665225 27 6 0 6.711737 -2.286961 0.088108 28 6 0 5.578718 -0.846686 1.681483 29 6 0 6.426763 -1.870727 1.451353 30 1 0 -5.033475 -0.843035 2.234660 31 1 0 -2.235447 -2.346346 -1.059909 32 1 0 -7.284322 2.041457 0.907720 33 1 0 -6.879814 -1.514677 -1.062873 34 1 0 3.512079 3.989563 0.941113 35 1 0 2.761671 4.131899 -1.445523 36 1 0 6.162809 -1.769076 -1.841240 37 1 0 0.542097 1.489136 -1.606561 38 1 0 1.576195 0.025677 -1.557695 39 1 0 4.099916 1.074088 2.101695 40 1 0 1.297002 2.002079 0.751790 41 1 0 5.102085 2.346764 -0.204682 42 1 0 3.198148 1.988079 -1.613707 43 1 0 5.339095 -0.516264 2.685675 44 1 0 6.906982 -2.399718 2.263084 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3040502 0.0464453 0.0437409 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3619.3180129695 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17029919 A.U. after 12 cycles Convg = 0.8048D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007432720 RMS 0.000859317 Step number 31 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 3.54D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00098 0.00228 0.00292 0.00329 0.00520 Eigenvalues --- 0.01062 0.01345 0.01732 0.02175 0.02480 Eigenvalues --- 0.02534 0.02601 0.02621 0.02676 0.02796 Eigenvalues --- 0.02805 0.02831 0.03248 0.03408 0.03831 Eigenvalues --- 0.04361 0.04519 0.04826 0.05190 0.05305 Eigenvalues --- 0.05360 0.05436 0.05463 0.05486 0.05655 Eigenvalues --- 0.05736 0.05785 0.06269 0.06425 0.06637 Eigenvalues --- 0.06809 0.07501 0.07945 0.08740 0.10660 Eigenvalues --- 0.11596 0.13263 0.13855 0.14426 0.14639 Eigenvalues --- 0.14985 0.15136 0.15362 0.15558 0.15623 Eigenvalues --- 0.15705 0.15944 0.15988 0.16005 0.16014 Eigenvalues --- 0.16073 0.16276 0.16546 0.16834 0.17537 Eigenvalues --- 0.17868 0.17965 0.19289 0.20093 0.21163 Eigenvalues --- 0.21368 0.21630 0.21993 0.22153 0.22316 Eigenvalues --- 0.22406 0.23256 0.23591 0.24098 0.24249 Eigenvalues --- 0.24919 0.25015 0.25283 0.26062 0.27415 Eigenvalues --- 0.28181 0.30096 0.33399 0.33821 0.33913 Eigenvalues --- 0.34236 0.34325 0.34529 0.35803 0.36766 Eigenvalues --- 0.37845 0.38541 0.41105 0.44472 0.45334 Eigenvalues --- 0.47500 0.48501 0.49190 0.50679 0.51333 Eigenvalues --- 0.51493 0.52134 0.54784 0.57350 0.58974 Eigenvalues --- 0.61033 0.61878 0.63528 0.67823 0.77019 Eigenvalues --- 0.77255 0.78140 0.78751 0.90167 0.92015 Eigenvalues --- 0.93337 0.94318 0.95305 0.96458 0.97535 Eigenvalues --- 0.98916 0.99775 1.00009 1.00232 1.01931 Eigenvalues --- 1.085091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.01189 -1.01189 Cosine: 1.000 > 0.970 Length: 1.003 GDIIS step was calculated using 2 of the last 31 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.311 Iteration 1 RMS(Cart)= 0.14580359 RMS(Int)= 0.00464155 Iteration 2 RMS(Cart)= 0.01196156 RMS(Int)= 0.00006831 Iteration 3 RMS(Cart)= 0.00009082 RMS(Int)= 0.00005766 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005766 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.00796 0.00043 -0.00097 -0.00661 -0.00758 3.00038 R2 3.10655 0.00396 0.00047 -0.00260 -0.00214 3.10441 R3 2.99371 -0.00132 -0.00043 -0.00082 -0.00124 2.99246 R4 2.80928 0.00139 0.00081 0.00336 0.00418 2.81346 R5 3.17504 -0.00056 0.00222 0.00647 0.00870 3.18373 R6 3.00411 -0.00038 0.00005 0.00034 0.00039 3.00450 R7 3.01201 0.00024 -0.00025 -0.00336 -0.00360 3.00841 R8 2.78360 0.00048 -0.00007 -0.00065 -0.00072 2.78288 R9 3.07934 0.00231 0.00136 0.00663 0.00798 3.08732 R10 3.01019 -0.00026 0.00013 -0.00029 -0.00016 3.01003 R11 3.00706 -0.00089 -0.00017 -0.00057 -0.00075 3.00632 R12 2.81189 0.00146 0.00009 -0.00075 -0.00066 2.81122 R13 2.74089 0.00025 0.00034 0.00048 0.00083 2.74172 R14 1.87170 0.00220 0.00057 -0.00094 -0.00037 1.87133 R15 1.86591 -0.00007 0.00059 0.00152 0.00211 1.86801 R16 1.83958 0.00106 0.00015 0.00109 0.00124 1.84082 R17 1.83574 0.00037 -0.00002 -0.00024 -0.00026 1.83548 R18 2.67250 0.00039 -0.00070 0.00073 0.00003 2.67253 R19 1.84762 -0.00121 0.00003 -0.00053 -0.00050 1.84713 R20 2.70235 -0.00158 0.00105 -0.00030 0.00075 2.70310 R21 1.83348 -0.00065 -0.00020 0.00001 -0.00019 1.83328 R22 2.67598 -0.00014 0.00005 0.00628 0.00634 2.68232 R23 2.70232 -0.00016 -0.00073 -0.00276 -0.00354 2.69877 R24 2.31256 -0.00018 0.00009 -0.00067 -0.00057 2.31198 R25 2.30308 0.00011 -0.00001 0.00017 0.00016 2.30324 R26 2.77560 0.00030 -0.00012 -0.00624 -0.00635 2.76925 R27 2.64097 0.00137 -0.00021 0.00113 0.00092 2.64189 R28 2.61450 -0.00013 0.00007 0.00105 0.00113 2.61563 R29 2.60451 0.00077 -0.00032 -0.00012 -0.00044 2.60407 R30 2.67171 0.00029 0.00020 -0.00037 -0.00017 2.67154 R31 1.91592 0.00031 -0.00005 -0.00013 -0.00018 1.91574 R32 2.85886 0.00018 -0.00002 -0.00075 -0.00077 2.85808 R33 2.06748 -0.00008 -0.00005 -0.00029 -0.00034 2.06714 R34 2.06717 -0.00010 0.00020 0.00063 0.00083 2.06799 R35 2.92128 0.00004 -0.00112 0.00051 -0.00053 2.92075 R36 2.06925 -0.00040 -0.00002 0.00024 0.00022 2.06946 R37 2.90149 0.00055 -0.00065 -0.00290 -0.00361 2.89788 R38 2.07750 -0.00040 0.00003 0.00093 0.00096 2.07846 R39 2.92875 -0.00158 0.00003 -0.00269 -0.00263 2.92613 R40 2.07089 0.00061 0.00049 0.00005 0.00054 2.07144 R41 2.05959 0.00058 -0.00049 0.00001 -0.00048 2.05911 R42 2.74687 0.00096 -0.00024 -0.00065 -0.00089 2.74598 R43 2.54994 0.00016 0.00002 -0.00015 -0.00013 2.54981 R44 2.04841 0.00033 -0.00006 -0.00028 -0.00034 2.04808 R45 2.04348 0.00017 -0.00001 -0.00001 -0.00002 2.04346 A1 1.80342 -0.00163 0.00092 0.00948 0.01039 1.81381 A2 1.79384 -0.00133 0.00038 0.00127 0.00163 1.79547 A3 1.99966 -0.00001 -0.00010 -0.00196 -0.00205 1.99762 A4 1.83031 0.00260 0.00035 0.00128 0.00161 1.83191 A5 1.93390 -0.00033 -0.00179 -0.00773 -0.00951 1.92439 A6 2.07529 0.00056 0.00048 -0.00025 0.00022 2.07551 A7 1.72306 -0.00079 -0.00008 0.00243 0.00235 1.72542 A8 1.78948 0.00089 -0.00023 -0.00656 -0.00679 1.78269 A9 1.96691 -0.00028 -0.00079 -0.00204 -0.00282 1.96409 A10 1.80617 -0.00020 -0.00087 0.00229 0.00142 1.80759 A11 2.05144 -0.00023 -0.00009 -0.00037 -0.00047 2.05097 A12 2.07712 0.00052 0.00174 0.00345 0.00518 2.08230 A13 1.83610 -0.00096 0.00096 -0.00223 -0.00126 1.83484 A14 1.81044 -0.00010 0.00068 0.00477 0.00546 1.81589 A15 1.92545 0.00171 -0.00060 -0.00788 -0.00847 1.91698 A16 1.74791 0.00014 -0.00116 -0.00010 -0.00125 1.74666 A17 2.06454 -0.00007 0.00081 0.00681 0.00762 2.07216 A18 2.05008 -0.00090 -0.00055 -0.00098 -0.00154 2.04855 A19 2.15927 -0.00104 -0.00395 -0.00610 -0.01005 2.14923 A20 2.09640 0.00743 -0.00340 -0.03203 -0.03543 2.06097 A21 2.09259 -0.00017 -0.00129 -0.00035 -0.00163 2.09095 A22 1.92049 -0.00021 -0.00007 -0.00546 -0.00553 1.91496 A23 1.94293 -0.00075 -0.00008 0.00521 0.00514 1.94807 A24 1.95734 -0.00004 -0.00039 -0.00485 -0.00524 1.95210 A25 1.94763 -0.00053 0.00017 0.00063 0.00080 1.94843 A26 1.84753 -0.00150 -0.00029 0.00117 0.00088 1.84841 A27 1.89092 -0.00037 0.00070 -0.00063 0.00007 1.89099 A28 1.93735 0.00010 0.00023 -0.00712 -0.00737 1.92998 A29 2.08258 -0.00034 -0.00023 -0.00125 -0.00151 2.08107 A30 2.08805 0.00030 0.00005 -0.00004 -0.00002 2.08803 A31 2.10689 0.00003 -0.00004 0.00004 -0.00004 2.10686 A32 2.24651 0.00002 0.00001 0.00040 0.00039 2.24690 A33 2.00883 0.00001 0.00009 -0.00012 -0.00002 2.00880 A34 2.02785 -0.00002 -0.00009 -0.00028 -0.00037 2.02748 A35 1.89434 0.00038 0.00065 0.00261 0.00326 1.89760 A36 1.91209 -0.00050 -0.00006 0.00074 0.00067 1.91276 A37 1.89887 0.00024 -0.00059 -0.00259 -0.00317 1.89570 A38 1.91480 0.00046 0.00022 0.00057 0.00078 1.91559 A39 1.92304 -0.00067 -0.00054 -0.00112 -0.00166 1.92138 A40 1.92040 0.00010 0.00032 -0.00020 0.00013 1.92053 A41 1.90904 0.00024 -0.00038 -0.00571 -0.00603 1.90301 A42 1.88448 -0.00036 -0.00033 -0.00259 -0.00309 1.88138 A43 1.91957 0.00019 0.00036 0.00310 0.00352 1.92310 A44 2.03383 -0.00009 0.00000 0.00335 0.00344 2.03728 A45 1.83931 0.00008 -0.00008 0.00417 0.00406 1.84337 A46 1.87568 -0.00002 0.00049 -0.00188 -0.00140 1.87428 A47 1.91602 0.00024 -0.00083 -0.00212 -0.00287 1.91315 A48 1.85632 -0.00023 0.00112 -0.00605 -0.00524 1.85108 A49 1.91941 -0.00010 0.00094 0.00686 0.00789 1.92730 A50 1.95941 0.00001 -0.00168 0.00015 -0.00138 1.95803 A51 1.90986 0.00015 0.00077 0.00167 0.00236 1.91222 A52 1.90213 -0.00009 -0.00028 -0.00046 -0.00070 1.90142 A53 1.86915 0.00017 -0.00326 -0.00422 -0.00750 1.86166 A54 1.92545 -0.00106 0.00082 -0.00125 -0.00043 1.92502 A55 1.93428 0.00082 0.00093 0.00175 0.00265 1.93693 A56 1.80872 0.00050 0.00071 -0.00163 -0.00104 1.80768 A57 1.95038 0.00004 0.00020 0.00249 0.00277 1.95315 A58 1.96980 -0.00049 0.00038 0.00230 0.00272 1.97252 A59 1.89984 0.00056 -0.00041 -0.00084 -0.00111 1.89873 A60 1.95863 -0.00068 0.00025 0.00267 0.00297 1.96160 A61 1.94705 -0.00003 -0.00038 0.00296 0.00252 1.94958 A62 1.79625 -0.00003 -0.00054 -0.00500 -0.00582 1.79043 A63 1.93802 -0.00014 0.00096 -0.00022 0.00076 1.93878 A64 1.91876 0.00031 0.00014 -0.00019 0.00004 1.91880 A65 2.14757 0.00003 -0.00001 0.00063 0.00062 2.14819 A66 2.13931 0.00017 -0.00001 0.00016 0.00015 2.13946 A67 1.99603 -0.00019 0.00003 -0.00085 -0.00084 1.99519 A68 2.10155 0.00001 -0.00015 -0.00011 -0.00025 2.10130 A69 2.21760 0.00008 0.00015 -0.00020 -0.00004 2.21756 A70 1.96403 -0.00009 -0.00001 0.00031 0.00029 1.96433 A71 2.15702 0.00010 -0.00002 -0.00050 -0.00052 2.15650 A72 1.99881 -0.00007 0.00008 -0.00034 -0.00025 1.99855 A73 2.12734 -0.00003 -0.00006 0.00083 0.00077 2.12812 A74 2.09494 0.00014 -0.00004 0.00015 0.00010 2.09504 A75 2.06788 -0.00018 0.00014 0.00036 0.00050 2.06838 A76 2.12037 0.00004 -0.00010 -0.00051 -0.00060 2.11976 D1 -1.74305 0.00042 0.02800 0.10305 0.13106 -1.61199 D2 2.63923 -0.00142 0.02721 0.09821 0.12540 2.76464 D3 0.36256 -0.00109 0.02636 0.09886 0.12523 0.48778 D4 -2.83604 -0.00204 -0.02875 -0.08386 -0.11263 -2.94867 D5 -0.96255 -0.00320 -0.02790 -0.07872 -0.10662 -1.06917 D6 1.29737 -0.00086 -0.02823 -0.08319 -0.11140 1.18597 D7 2.61456 0.00011 -0.00549 0.01069 0.00520 2.61977 D8 0.73405 0.00151 -0.00673 -0.00044 -0.00718 0.72687 D9 -1.43884 -0.00066 -0.00496 0.00899 0.00403 -1.43481 D10 -2.68708 -0.00105 -0.02239 -0.04092 -0.06331 -2.75038 D11 -0.83686 -0.00128 -0.02338 -0.03931 -0.06270 -0.89957 D12 1.41734 -0.00016 -0.02186 -0.04099 -0.06284 1.35450 D13 -2.47648 0.00115 0.01039 0.04506 0.05545 -2.42103 D14 1.97029 0.00048 0.01086 0.05074 0.06160 2.03188 D15 -0.35854 0.00014 0.00932 0.04407 0.05339 -0.30515 D16 0.86812 0.00007 -0.01584 -0.05015 -0.06599 0.80213 D17 2.65365 -0.00057 -0.01623 -0.04885 -0.06509 2.58855 D18 -1.31552 -0.00065 -0.01576 -0.04427 -0.06001 -1.37553 D19 -1.67051 0.00029 0.02370 0.09822 0.12192 -1.54859 D20 2.78472 0.00049 0.02441 0.09740 0.12181 2.90652 D21 0.57455 0.00065 0.02499 0.10009 0.12509 0.69963 D22 1.22311 -0.00042 -0.01266 -0.09540 -0.10806 1.11505 D23 3.09703 -0.00074 -0.01205 -0.09093 -0.10298 2.99404 D24 -0.93593 -0.00185 -0.01321 -0.08778 -0.10097 -1.03690 D25 -1.87920 -0.00064 0.01419 0.05094 0.06512 -1.81407 D26 2.50964 0.00036 0.01335 0.05204 0.06539 2.57503 D27 0.25003 0.00093 0.01361 0.04387 0.05748 0.30752 D28 2.77089 0.00035 -0.00590 -0.02130 -0.02720 2.74369 D29 0.68042 -0.00013 -0.00652 -0.02399 -0.03052 0.64990 D30 -1.41961 -0.00010 -0.00652 -0.02263 -0.02915 -1.44875 D31 -2.41560 0.00070 0.02280 -0.00534 0.01753 -2.39807 D32 -0.45844 0.00087 0.02233 -0.01007 0.01220 -0.44624 D33 1.73613 0.00005 0.02409 -0.00673 0.01736 1.75349 D34 -2.66210 0.00018 -0.00401 -0.03513 -0.03925 -2.70135 D35 1.64458 0.00025 -0.00324 -0.03004 -0.03316 1.61142 D36 -0.51753 0.00037 -0.00333 -0.03404 -0.03738 -0.55490 D37 -2.32553 -0.00006 0.00431 -0.04082 -0.03647 -2.36200 D38 -0.09627 -0.00026 0.00382 -0.04230 -0.03836 -0.13464 D39 1.94551 -0.00040 0.00441 -0.04433 -0.03989 1.90561 D40 2.50613 0.00010 -0.00558 0.04915 0.04354 2.54966 D41 0.38236 0.00009 -0.00377 0.05382 0.04994 0.43230 D42 -1.67481 0.00038 -0.00456 0.05419 0.04963 -1.62517 D43 1.18474 -0.00033 -0.00422 0.00325 -0.00103 1.18371 D44 -0.95793 0.00002 -0.00347 0.00892 0.00551 -0.95241 D45 -3.03549 0.00005 -0.00403 0.00630 0.00228 -3.03321 D46 -1.84355 -0.00024 -0.00198 0.01565 0.01361 -1.82993 D47 2.29697 0.00012 -0.00122 0.02133 0.02016 2.31713 D48 0.21941 0.00014 -0.00179 0.01871 0.01692 0.23633 D49 0.09279 -0.00019 0.00015 0.00370 0.00385 0.09663 D50 -3.07354 0.00030 0.00035 0.00068 0.00102 -3.07251 D51 3.11982 -0.00027 -0.00211 -0.00885 -0.01096 3.10886 D52 -0.04650 0.00022 -0.00191 -0.01187 -0.01378 -0.06028 D53 3.07134 -0.00019 -0.00086 -0.00509 -0.00595 3.06538 D54 -0.07564 -0.00017 -0.00083 -0.00527 -0.00610 -0.08174 D55 0.04466 -0.00007 0.00142 0.00758 0.00901 0.05366 D56 -3.10232 -0.00005 0.00146 0.00740 0.00886 -3.09346 D57 3.14065 0.00028 0.00105 0.00534 0.00639 -3.13615 D58 0.02366 -0.00021 0.00085 0.00833 0.00918 0.03285 D59 -0.00224 0.00015 0.00197 0.00748 0.00945 0.00721 D60 -3.11923 -0.00034 0.00178 0.01047 0.01225 -3.10698 D61 -3.14049 0.00008 0.00063 0.00077 0.00140 -3.13909 D62 0.00403 0.00003 0.00073 0.00017 0.00090 0.00493 D63 0.00241 0.00021 -0.00031 -0.00139 -0.00169 0.00072 D64 -3.13625 0.00016 -0.00021 -0.00199 -0.00220 -3.13845 D65 1.21009 0.00021 0.00072 0.01405 0.01487 1.22496 D66 -3.01223 0.00009 0.00052 0.00519 0.00561 -3.00662 D67 -0.89794 0.00009 -0.00041 0.00586 0.00544 -0.89250 D68 -2.98432 0.00010 0.00116 0.01686 0.01813 -2.96620 D69 -0.92346 -0.00003 0.00096 0.00801 0.00887 -0.91459 D70 1.19083 -0.00003 0.00003 0.00868 0.00870 1.19953 D71 -0.86746 0.00009 0.00136 0.01626 0.01773 -0.84973 D72 1.19340 -0.00003 0.00116 0.00741 0.00847 1.20187 D73 -2.97549 -0.00003 0.00023 0.00808 0.00830 -2.96719 D74 1.81294 -0.00082 -0.00225 0.00957 0.00730 1.82024 D75 -0.22287 0.00007 -0.00213 0.01353 0.01142 -0.21144 D76 -2.34890 0.00033 -0.00313 0.01046 0.00732 -2.34158 D77 -2.31486 -0.00086 -0.00303 0.00228 -0.00076 -2.31561 D78 1.93253 0.00003 -0.00291 0.00625 0.00337 1.93589 D79 -0.19351 0.00029 -0.00391 0.00317 -0.00074 -0.19425 D80 -0.25707 -0.00083 -0.00277 0.00831 0.00556 -0.25152 D81 -2.29288 0.00006 -0.00264 0.01228 0.00968 -2.28320 D82 1.86427 0.00032 -0.00365 0.00920 0.00557 1.86985 D83 -2.58077 0.00051 0.00263 -0.04307 -0.04041 -2.62117 D84 -0.49981 -0.00003 0.00245 -0.04297 -0.04050 -0.54032 D85 1.55243 0.00026 0.00275 -0.04607 -0.04333 1.50910 D86 1.60653 0.00036 0.00390 -0.03666 -0.03277 1.57377 D87 -2.59570 -0.00018 0.00371 -0.03657 -0.03286 -2.62856 D88 -0.54346 0.00010 0.00402 -0.03966 -0.03569 -0.57915 D89 -0.51220 0.00022 0.00422 -0.03855 -0.03436 -0.54656 D90 1.56875 -0.00032 0.00403 -0.03845 -0.03446 1.53429 D91 -2.66219 -0.00004 0.00434 -0.04155 -0.03728 -2.69948 D92 0.47185 0.00033 0.00209 0.02103 0.02311 0.49496 D93 -1.56775 0.00000 0.00278 0.02365 0.02638 -1.54137 D94 2.64965 0.00004 0.00189 0.02667 0.02859 2.67825 D95 2.46768 0.00033 -0.00093 0.01478 0.01377 2.48145 D96 0.42808 -0.00000 -0.00025 0.01740 0.01704 0.44512 D97 -1.63771 0.00003 -0.00114 0.02043 0.01926 -1.61845 D98 -1.70250 0.00043 -0.00003 0.01799 0.01793 -1.68458 D99 2.54108 0.00010 0.00065 0.02061 0.02120 2.56228 D100 0.47530 0.00014 -0.00024 0.02363 0.02341 0.49871 D101 3.13500 0.00008 -0.00120 -0.00610 -0.00731 3.12769 D102 -0.00791 -0.00009 -0.00077 -0.00318 -0.00395 -0.01186 D103 -0.00976 0.00013 -0.00131 -0.00545 -0.00676 -0.01652 D104 3.13052 -0.00004 -0.00088 -0.00253 -0.00340 3.12711 D105 -0.01386 -0.00012 0.00033 0.00183 0.00216 -0.01170 D106 3.12909 0.00006 -0.00011 -0.00118 -0.00130 3.12779 D107 3.13350 -0.00014 0.00030 0.00202 0.00232 3.13581 D108 -0.00674 0.00003 -0.00015 -0.00099 -0.00114 -0.00788 Item Value Threshold Converged? Maximum Force 0.007433 0.002500 NO RMS Force 0.000859 0.001667 YES Maximum Displacement 0.819115 0.010000 NO RMS Displacement 0.146450 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.878220 0.000000 3 P 2.809780 5.195391 0.000000 4 O 1.587733 1.684759 4.076618 0.000000 5 O 1.642784 3.626515 1.633740 2.544579 0.000000 6 O 3.990423 1.589913 6.470242 2.488226 4.867178 7 O 1.583544 4.075733 3.202159 2.479674 2.559202 8 O 3.155028 1.591980 5.624570 2.549701 4.279624 9 O 3.512029 5.554324 1.592838 4.821960 2.562139 10 O 4.078578 6.036851 1.590875 5.018946 2.541914 11 O 8.859811 6.887880 10.980089 7.303379 9.427184 12 O 7.660070 5.476131 9.444935 6.118402 7.879790 13 O 6.691711 4.489682 9.220171 5.177444 7.629399 14 O 1.488820 3.196179 3.329682 2.587401 2.570824 15 O 3.543726 1.472638 5.166105 2.628439 3.650493 16 O 3.071569 5.854899 1.487636 4.467395 2.555675 17 O 8.837430 6.116007 11.243027 7.363046 9.622019 18 O 11.757346 9.413308 14.468974 10.496109 12.944295 19 N 8.916865 6.603712 11.511733 7.447651 9.921721 20 N 10.127117 7.589425 12.737485 8.752528 11.157184 21 C 5.281686 2.631686 7.544907 3.756733 5.913304 22 C 8.066480 5.876395 10.550366 6.539905 8.959358 23 C 6.180283 3.877235 8.470067 4.597054 6.851222 24 C 8.554035 6.260823 10.803660 6.971925 9.195955 25 C 7.522669 5.097449 9.629454 5.940595 8.010524 26 C 9.177432 6.612691 11.725656 7.725357 10.118963 27 C 10.826359 8.479641 13.528624 9.507277 11.981943 28 C 9.592435 7.502436 12.275543 8.203761 10.732429 29 C 10.496052 8.370113 13.229961 9.171549 11.702891 30 H 2.132241 4.882793 2.683269 3.305402 2.580827 31 H 2.665832 2.161249 4.981401 2.605977 3.820942 32 H 4.515625 6.584761 2.147977 5.407594 3.085059 33 H 3.265284 5.285435 2.154262 4.644980 2.778877 34 H 8.675654 6.752378 10.612750 7.128668 9.079437 35 H 8.398691 6.119538 10.073096 6.880697 8.522109 36 H 10.497670 7.857932 13.046907 9.152988 11.472329 37 H 5.325139 2.739093 7.267154 3.855090 5.649763 38 H 5.867682 3.056258 8.190696 4.442724 6.581603 39 H 8.340690 6.437750 10.825097 6.856945 9.280428 40 H 5.845162 3.959989 8.018634 4.278355 6.441715 41 H 9.514761 7.088583 11.758955 7.932552 10.139460 42 H 7.849583 5.200779 9.943983 6.302235 8.317789 43 H 9.510129 7.659708 12.174521 8.145606 10.668592 44 H 11.135317 9.172079 13.899832 9.870072 12.411642 6 7 8 9 10 6 O 0.000000 7 O 4.778275 0.000000 8 O 2.499948 4.333343 0.000000 9 O 7.024691 4.288303 5.696324 0.000000 10 O 7.254127 4.449625 6.745204 2.440226 0.000000 11 O 5.416903 9.073415 7.862351 11.897349 11.325139 12 O 4.373751 8.229487 6.733267 10.216502 9.590102 13 O 2.912800 7.097457 5.033883 9.901478 9.932313 14 O 4.490887 2.646557 2.761442 3.363836 4.763809 15 O 2.619083 4.924960 2.645408 5.354156 5.696393 16 O 6.955280 2.720517 6.136519 2.651020 2.630631 17 O 4.877547 9.597785 6.451503 11.624810 11.865473 18 O 8.201478 12.274514 9.092592 14.766209 15.410946 19 N 5.099989 9.315418 6.872362 12.108465 12.254825 20 N 6.329168 10.751663 7.536257 13.080857 13.546406 21 C 1.450855 6.125862 3.594438 8.056799 8.131688 22 C 4.303563 8.391959 6.433177 11.277438 11.193691 23 C 2.408583 6.719929 4.824737 9.177762 9.003604 24 C 4.779290 8.969023 7.097095 11.556828 11.240314 25 C 3.782944 8.127718 6.099091 10.306040 9.994745 26 C 5.262194 9.790473 6.795341 12.161304 12.451271 27 C 7.182705 11.308238 8.292894 13.909318 14.427623 28 C 6.004181 9.833784 7.597299 12.902700 13.116688 29 C 6.959631 10.785419 8.263402 13.755551 14.142219 30 H 5.699313 0.990265 5.132687 3.870343 3.930656 31 H 3.327943 3.903459 0.988510 4.928023 6.220258 32 H 7.671657 4.574881 7.363685 3.259846 0.971294 33 H 6.775207 4.121709 5.167635 0.974120 3.325939 34 H 5.396428 8.930264 7.883388 11.552628 10.832669 35 H 5.117073 9.056857 7.365260 10.774040 10.132324 36 H 6.725825 11.243330 7.754397 13.284205 13.834975 37 H 2.089492 6.284838 3.978652 7.758967 7.664246 38 H 2.077547 6.816771 3.610169 8.532042 8.851151 39 H 4.848678 8.462331 6.994336 11.665032 11.483031 40 H 2.584747 6.195405 5.079454 8.891313 8.486383 41 H 5.649076 9.999375 7.855885 12.446332 12.174623 42 H 4.029603 8.625165 6.082420 10.466772 10.319065 43 H 6.126454 9.580606 7.821968 12.914411 13.013579 44 H 7.772532 11.315649 8.985668 14.450801 14.865842 11 12 13 14 15 11 O 0.000000 12 O 2.664122 0.000000 13 O 3.202227 3.556804 0.000000 14 O 9.736192 8.524578 7.230030 0.000000 15 O 7.307222 5.407944 5.295447 3.839592 0.000000 16 O 11.322642 10.088005 9.541415 3.638008 6.146063 17 O 4.323690 4.281624 3.034778 9.081274 6.436292 18 O 7.468054 8.546729 6.077475 11.696105 10.140727 19 N 3.572949 4.796306 2.349254 9.293472 7.331681 20 N 5.618969 6.341127 4.188595 10.204814 8.174687 21 C 4.551584 3.222946 2.403582 5.780842 3.016930 22 C 2.375419 3.630127 1.419422 8.644451 6.578019 23 C 3.084504 2.410546 1.428128 6.865264 4.387049 24 C 1.414240 2.476133 2.396784 9.250484 6.653465 25 C 2.432471 1.430418 2.367025 8.211869 5.273529 26 C 4.374900 4.982260 2.978433 9.406037 7.159620 27 C 6.283366 7.413382 4.907961 10.876581 9.225595 28 C 4.407294 6.031767 3.301778 9.926326 8.390508 29 C 5.667719 7.197589 4.450887 10.677538 9.260454 30 H 9.933619 9.017448 8.061452 3.032296 5.565781 31 H 8.728208 7.562184 5.945127 1.901686 3.033447 32 H 11.435266 9.809320 10.223368 5.368310 6.337573 33 H 11.860996 10.280713 9.650506 2.736657 5.244879 34 H 0.977458 2.022541 3.642511 9.628882 7.012621 35 H 3.171930 0.970131 4.297881 9.215081 5.871621 36 H 6.309341 6.727069 4.872537 10.484887 8.312132 37 H 4.879092 2.955499 3.342767 5.903916 2.580635 38 H 4.993915 3.810425 2.578076 6.119100 3.391198 39 H 2.318684 4.187747 2.070450 9.007817 7.254048 40 H 3.033233 2.457130 2.084626 6.737035 4.513059 41 H 2.076445 3.070864 3.237345 10.139679 7.387124 42 H 3.324218 2.094308 2.851303 8.381582 5.220172 43 H 4.228464 6.149634 3.419853 9.952086 8.634796 44 H 6.422698 8.138588 5.303277 11.299768 10.145787 16 17 18 19 20 16 O 0.000000 17 O 11.826823 0.000000 18 O 14.770653 4.567779 0.000000 19 N 11.819750 2.306197 4.059336 0.000000 20 N 13.162077 2.282875 2.286426 2.332371 0.000000 21 C 8.169843 3.754273 7.633105 4.391179 5.548923 22 C 10.852940 2.795305 5.522335 1.465424 3.688478 23 C 8.943209 3.421970 7.226500 3.478214 5.144362 24 C 11.242699 2.915373 6.415352 2.563906 4.394844 25 C 10.213460 2.951850 7.166277 3.461261 4.959856 26 C 12.175476 1.223450 3.590035 1.398025 1.378016 27 C 13.825325 3.617660 1.218823 2.843758 1.413717 28 C 12.443902 3.548757 3.574819 1.384132 2.674229 29 C 13.397933 4.069150 2.394074 2.408573 2.384444 30 H 1.851822 10.546575 13.259073 10.294779 11.733904 31 H 5.453957 7.438958 9.961915 7.815915 8.480554 32 H 2.686914 12.307811 15.854246 12.567077 13.988358 33 H 2.906801 11.337204 14.256197 11.791674 12.666345 34 H 11.025139 4.748404 8.276614 4.366756 6.314445 35 H 10.805455 4.401013 8.760550 5.230719 6.531082 36 H 13.558265 2.469409 2.481476 3.238142 1.013764 37 H 8.046929 4.331159 8.501658 5.248072 6.337738 38 H 8.851646 3.094017 6.889918 4.097583 4.820374 39 H 10.994570 3.840528 5.917865 2.052023 4.383146 40 H 8.404951 4.470377 8.109991 4.217697 6.104483 41 H 12.251625 2.671112 6.019928 2.639383 4.031039 42 H 10.632816 2.322852 6.825193 3.568915 4.547839 43 H 12.235262 4.383883 4.506648 2.082072 3.755208 44 H 13.973603 5.150417 2.703831 3.388881 3.375731 21 22 23 24 25 21 C 0.000000 22 C 3.586899 0.000000 23 C 1.512433 2.340815 0.000000 24 C 3.727778 1.545592 2.404985 0.000000 25 C 2.527985 2.431006 1.533492 1.548441 0.000000 26 C 4.366946 2.470462 3.824419 3.086428 3.591529 27 C 6.588204 4.306268 6.074892 5.243333 6.032955 28 C 5.529768 2.463579 4.606804 3.701631 4.754855 29 C 6.505678 3.727150 5.760095 4.872537 5.867562 30 H 7.015257 9.346797 7.629742 9.876418 9.002406 31 H 4.499397 7.354463 5.713223 8.025382 7.011804 32 H 8.556553 11.439867 9.296452 11.468313 10.285275 33 H 7.877917 11.052284 9.042409 11.443734 10.234453 34 H 4.482902 3.105208 3.122250 1.926967 2.335540 35 H 3.851836 4.230952 3.216487 2.900557 1.964892 36 H 5.875106 4.488005 5.665421 5.008796 5.383558 37 H 1.093885 4.369283 2.145327 4.158576 2.711108 38 H 1.094336 3.655365 2.149860 3.916713 2.847437 39 H 4.356083 1.095113 3.005651 2.144708 3.227226 40 H 2.147360 2.883999 1.099874 2.866170 2.157872 41 H 4.483228 2.203325 3.335630 1.096156 2.219588 42 H 2.616229 2.943475 2.177403 2.176177 1.089635 43 H 5.797515 2.576083 4.725150 3.856267 5.001680 44 H 7.436030 4.587222 6.661583 5.775226 6.840952 26 27 28 29 30 26 C 0.000000 27 C 2.517069 0.000000 28 C 2.418051 2.427967 0.000000 29 C 2.845798 1.453111 1.349302 0.000000 30 H 10.765912 12.297331 10.816013 11.772109 0.000000 31 H 7.768837 9.192568 8.488625 9.139043 4.590597 32 H 12.856200 14.835832 13.394471 14.466955 3.964324 33 H 11.820479 13.445732 12.531392 13.316461 3.808854 34 H 5.013103 7.097135 5.309929 6.566817 9.743781 35 H 5.228231 7.679841 6.512322 7.598704 9.824342 36 H 2.027724 2.071305 3.687936 3.304182 12.213627 37 H 5.129461 7.471132 6.464555 7.455419 7.091131 38 H 3.772351 5.929154 5.253862 6.054774 7.718842 39 H 3.335761 4.710004 2.463519 3.812224 9.402824 40 H 4.784093 6.929727 5.197519 6.441306 7.067396 41 H 2.862104 4.923716 3.756288 4.738233 10.912360 42 H 3.263561 5.779720 4.945903 5.881387 9.501917 43 H 3.357978 3.429950 1.083795 2.131235 10.545405 44 H 3.927067 2.186517 2.124300 1.081354 12.292684 31 32 33 34 35 31 H 0.000000 32 H 6.870749 0.000000 33 H 4.312616 4.104158 0.000000 34 H 8.718928 10.924121 11.590050 0.000000 35 H 8.202974 10.379616 10.863174 2.510261 0.000000 36 H 8.692208 14.331348 12.859070 6.921347 6.806451 37 H 4.787395 8.105708 7.689658 4.595055 3.451030 38 H 4.578849 9.351212 8.265015 5.049216 4.274425 39 H 7.860359 11.648440 11.451680 3.173851 4.859878 40 H 5.863537 8.679288 8.831318 2.914984 3.404907 41 H 8.812300 12.433812 12.321112 2.566049 3.171511 42 H 7.024904 10.696760 10.358916 3.270209 2.205035 43 H 8.667355 13.218119 12.569439 5.163755 6.727151 44 H 9.816068 15.162550 13.983375 7.358389 8.573008 36 37 38 39 40 36 H 0.000000 37 H 6.570521 0.000000 38 H 5.024231 1.792906 0.000000 39 H 5.280129 5.140361 4.572660 0.000000 40 H 6.692016 2.534617 3.052940 3.200750 0.000000 41 H 4.550624 4.856025 4.468329 2.821260 3.917029 42 H 4.783478 2.716442 2.550843 3.918373 3.039367 43 H 4.768453 6.736513 5.710417 2.103681 5.097979 44 H 4.218234 8.416605 7.024281 4.472844 7.258229 41 42 43 44 41 H 0.000000 42 H 2.401682 0.000000 43 H 4.095267 5.406269 0.000000 44 H 5.666937 6.920860 2.486806 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.887021 -0.776194 0.599512 2 15 0 -1.421538 -0.445225 -0.848245 3 15 0 -6.492961 0.152678 0.108452 4 8 0 -2.441443 -0.135315 0.456424 5 8 0 -4.881649 0.333689 -0.091584 6 8 0 -0.032739 -0.081120 -0.165246 7 8 0 -4.169313 -0.666437 2.153821 8 8 0 -1.409695 -2.036521 -0.893349 9 8 0 -6.960421 -0.773662 -1.100063 10 8 0 -7.099080 1.547241 -0.359197 11 8 0 3.970672 3.253555 1.316469 12 8 0 2.261709 3.604321 -0.696974 13 8 0 2.704114 0.373096 0.722294 14 8 0 -4.044630 -2.096957 -0.069316 15 8 0 -1.804177 0.307277 -2.054889 16 8 0 -6.782637 -0.286920 1.499818 17 8 0 4.615764 0.150181 -1.624146 18 8 0 7.609075 -3.053538 -0.343178 19 7 0 5.003961 -0.098250 0.635529 20 7 0 6.102519 -1.436002 -0.927655 21 6 0 0.965301 0.661446 -0.911900 22 6 0 3.993427 0.899987 0.995820 23 6 0 1.892250 1.347880 0.066378 24 6 0 4.098045 2.276913 0.301570 25 6 0 2.862938 2.308029 -0.631818 26 6 0 5.189694 -0.426762 -0.710598 27 6 0 6.831184 -2.188957 0.021397 28 6 0 5.649595 -0.809166 1.632313 29 6 0 6.528723 -1.803528 1.389422 30 1 0 -5.142516 -0.572385 2.310841 31 1 0 -2.321089 -2.409989 -0.809470 32 1 0 -7.368382 2.092674 0.398029 33 1 0 -6.561216 -1.660933 -1.052152 34 1 0 3.383435 3.944367 0.951289 35 1 0 2.650259 4.083853 -1.445461 36 1 0 6.269769 -1.662354 -1.901570 37 1 0 0.472292 1.408595 -1.540626 38 1 0 1.528881 -0.039886 -1.534861 39 1 0 4.113389 1.065936 2.071618 40 1 0 1.299617 1.911516 0.801784 41 1 0 5.045570 2.392266 -0.237364 42 1 0 3.135064 1.939918 -1.620628 43 1 0 5.397500 -0.500373 2.640136 44 1 0 7.023531 -2.328500 2.194963 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3153598 0.0460631 0.0435338 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3623.4004034169 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17100849 A.U. after 12 cycles Convg = 0.8857D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002460109 RMS 0.000688274 Step number 32 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.37D-01 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00101 0.00223 0.00305 0.00357 0.00521 Eigenvalues --- 0.01069 0.01328 0.01633 0.02167 0.02488 Eigenvalues --- 0.02565 0.02603 0.02628 0.02681 0.02794 Eigenvalues --- 0.02805 0.02844 0.03142 0.03380 0.03798 Eigenvalues --- 0.04362 0.04603 0.04839 0.05222 0.05323 Eigenvalues --- 0.05395 0.05428 0.05461 0.05523 0.05614 Eigenvalues --- 0.05712 0.05783 0.06232 0.06402 0.06647 Eigenvalues --- 0.07060 0.07498 0.08017 0.08730 0.10617 Eigenvalues --- 0.11618 0.13272 0.13870 0.14424 0.14607 Eigenvalues --- 0.15126 0.15153 0.15387 0.15543 0.15660 Eigenvalues --- 0.15694 0.15944 0.15996 0.16010 0.16014 Eigenvalues --- 0.16128 0.16266 0.16568 0.16888 0.17509 Eigenvalues --- 0.17842 0.18046 0.19279 0.20466 0.21137 Eigenvalues --- 0.21544 0.21848 0.21997 0.22208 0.22382 Eigenvalues --- 0.22455 0.23388 0.23613 0.24052 0.24460 Eigenvalues --- 0.24977 0.25063 0.25462 0.26173 0.27975 Eigenvalues --- 0.28572 0.30047 0.33344 0.33841 0.33954 Eigenvalues --- 0.34179 0.34318 0.34718 0.35480 0.36736 Eigenvalues --- 0.37770 0.39147 0.41429 0.44519 0.46138 Eigenvalues --- 0.47958 0.48511 0.49217 0.50843 0.51322 Eigenvalues --- 0.51477 0.51987 0.54791 0.57656 0.59537 Eigenvalues --- 0.61031 0.61948 0.63883 0.69081 0.77045 Eigenvalues --- 0.77263 0.78137 0.79131 0.91120 0.92397 Eigenvalues --- 0.93539 0.94345 0.95387 0.96535 0.97520 Eigenvalues --- 0.98839 0.99786 1.00048 1.00538 1.03056 Eigenvalues --- 1.105031000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.450 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.00548 -1.42881 0.42332 Cosine: 0.796 > 0.500 Length: 1.128 GDIIS step was calculated using 3 of the last 32 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.850 Iteration 1 RMS(Cart)= 0.12468836 RMS(Int)= 0.00536178 Iteration 2 RMS(Cart)= 0.01223687 RMS(Int)= 0.00037158 Iteration 3 RMS(Cart)= 0.00005740 RMS(Int)= 0.00037086 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00037086 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.00038 0.00183 -0.00537 -0.00306 -0.00843 2.99195 R2 3.10441 0.00246 -0.00236 -0.00142 -0.00378 3.10063 R3 2.99246 -0.00075 -0.00058 0.00142 0.00084 2.99330 R4 2.81346 0.00190 0.00264 0.00424 0.00688 2.82034 R5 3.18373 -0.00082 0.00489 0.00383 0.00872 3.19245 R6 3.00450 -0.00070 0.00028 0.00026 0.00054 3.00504 R7 3.00841 0.00099 -0.00280 0.00097 -0.00182 3.00658 R8 2.78288 0.00056 -0.00053 -0.00086 -0.00139 2.78149 R9 3.08732 0.00155 0.00527 0.01217 0.01744 3.10476 R10 3.01003 -0.00105 -0.00028 0.00110 0.00082 3.01085 R11 3.00632 -0.00082 -0.00044 0.00051 0.00007 3.00639 R12 2.81122 0.00164 -0.00067 -0.00085 -0.00152 2.80971 R13 2.74172 0.00060 0.00032 0.00196 0.00227 2.74399 R14 1.87133 0.00172 -0.00096 -0.00069 -0.00166 1.86967 R15 1.86801 -0.00050 0.00113 -0.00126 -0.00013 1.86788 R16 1.84082 0.00184 0.00089 0.00412 0.00501 1.84583 R17 1.83548 0.00056 -0.00020 0.00054 0.00034 1.83582 R18 2.67253 0.00113 0.00082 0.00074 0.00157 2.67410 R19 1.84713 -0.00090 -0.00046 -0.00257 -0.00303 1.84409 R20 2.70310 -0.00217 -0.00055 -0.00327 -0.00382 2.69928 R21 1.83328 -0.00043 0.00006 -0.00108 -0.00102 1.83226 R22 2.68232 -0.00049 0.00536 0.00651 0.01187 2.69419 R23 2.69877 0.00049 -0.00220 -0.00463 -0.00720 2.69158 R24 2.31198 -0.00025 -0.00060 -0.00193 -0.00253 2.30945 R25 2.30324 -0.00001 0.00015 -0.00027 -0.00012 2.30312 R26 2.76925 0.00155 -0.00530 -0.00706 -0.01236 2.75689 R27 2.64189 0.00168 0.00103 0.00498 0.00602 2.64790 R28 2.61563 -0.00029 0.00088 0.00123 0.00213 2.61776 R29 2.60407 0.00103 -0.00001 0.00097 0.00095 2.60503 R30 2.67154 0.00028 -0.00037 0.00044 0.00005 2.67159 R31 1.91574 0.00039 -0.00010 0.00050 0.00040 1.91614 R32 2.85808 0.00033 -0.00064 -0.00170 -0.00234 2.85574 R33 2.06714 -0.00012 -0.00023 -0.00077 -0.00100 2.06615 R34 2.06799 -0.00042 0.00048 0.00052 0.00100 2.06899 R35 2.92075 0.00099 0.00082 0.00182 0.00308 2.92382 R36 2.06946 -0.00054 0.00021 -0.00001 0.00020 2.06967 R37 2.89788 0.00127 -0.00234 -0.00010 -0.00282 2.89506 R38 2.07846 -0.00051 0.00078 0.00082 0.00160 2.08006 R39 2.92613 -0.00127 -0.00227 -0.00231 -0.00431 2.92182 R40 2.07144 0.00030 -0.00010 0.00121 0.00111 2.07255 R41 2.05911 0.00071 0.00015 0.00079 0.00094 2.06005 R42 2.74598 0.00122 -0.00048 0.00120 0.00071 2.74669 R43 2.54981 0.00012 -0.00013 -0.00058 -0.00070 2.54911 R44 2.04808 0.00044 -0.00022 0.00056 0.00034 2.04841 R45 2.04346 0.00019 -0.00000 0.00060 0.00059 2.04406 A1 1.81381 -0.00005 0.00783 0.01099 0.01881 1.83262 A2 1.79547 -0.00072 0.00097 -0.00195 -0.00104 1.79442 A3 1.99762 -0.00043 -0.00163 0.00302 0.00145 1.99907 A4 1.83191 0.00093 0.00097 0.00355 0.00446 1.83637 A5 1.92439 0.00009 -0.00609 -0.01328 -0.01937 1.90502 A6 2.07551 0.00022 -0.00035 -0.00003 -0.00041 2.07510 A7 1.72542 -0.00124 0.00210 -0.00041 0.00169 1.72710 A8 1.78269 0.00099 -0.00554 0.00415 -0.00139 1.78131 A9 1.96409 0.00023 -0.00151 -0.00195 -0.00346 1.96063 A10 1.80759 0.00012 0.00221 -0.00836 -0.00615 1.80144 A11 2.05097 -0.00009 -0.00030 0.00108 0.00077 2.05175 A12 2.08230 -0.00009 0.00244 0.00489 0.00732 2.08962 A13 1.83484 -0.00116 -0.00218 -0.01190 -0.01408 1.82076 A14 1.81589 0.00020 0.00388 0.00565 0.00957 1.82546 A15 1.91698 0.00021 -0.00656 -0.00520 -0.01173 1.90525 A16 1.74666 0.00073 0.00025 0.00537 0.00561 1.75227 A17 2.07216 0.00035 0.00559 0.00732 0.01283 2.08499 A18 2.04855 -0.00041 -0.00068 -0.00174 -0.00247 2.04607 A19 2.14923 -0.00038 -0.00408 0.00210 -0.00198 2.14725 A20 2.06097 0.00237 -0.02640 -0.03125 -0.05764 2.00332 A21 2.09095 0.00118 0.00007 0.00209 0.00216 2.09311 A22 1.91496 -0.00060 -0.00465 -0.00472 -0.00937 1.90560 A23 1.94807 -0.00081 0.00448 0.00460 0.00908 1.95714 A24 1.95210 -0.00057 -0.00403 -0.01480 -0.01883 1.93327 A25 1.94843 -0.00059 0.00049 -0.00177 -0.00128 1.94716 A26 1.84841 -0.00133 0.00108 0.00377 0.00485 1.85326 A27 1.89099 -0.00047 -0.00074 0.00131 0.00057 1.89156 A28 1.92998 0.00059 -0.00657 -0.00910 -0.01888 1.91110 A29 2.08107 0.00051 -0.00102 -0.00238 -0.00361 2.07747 A30 2.08803 -0.00033 -0.00008 -0.00030 -0.00059 2.08744 A31 2.10686 -0.00018 0.00001 -0.00026 -0.00046 2.10640 A32 2.24690 0.00000 0.00033 0.00114 0.00142 2.24832 A33 2.00880 0.00001 -0.00012 -0.00025 -0.00035 2.00845 A34 2.02748 -0.00001 -0.00021 -0.00089 -0.00107 2.02641 A35 1.89760 -0.00026 0.00205 0.00152 0.00355 1.90116 A36 1.91276 -0.00015 0.00065 0.00314 0.00377 1.91653 A37 1.89570 0.00033 -0.00204 -0.00381 -0.00585 1.88985 A38 1.91559 0.00045 0.00042 0.00200 0.00240 1.91799 A39 1.92138 -0.00039 -0.00080 -0.00431 -0.00511 1.91627 A40 1.92053 0.00002 -0.00026 0.00143 0.00118 1.92171 A41 1.90301 0.00060 -0.00472 -0.00495 -0.00923 1.89378 A42 1.88138 -0.00039 -0.00227 -0.00373 -0.00716 1.87423 A43 1.92310 -0.00006 0.00259 0.00339 0.00630 1.92940 A44 2.03728 0.00006 0.00294 0.00335 0.00694 2.04421 A45 1.84337 -0.00018 0.00356 0.00510 0.00846 1.85183 A46 1.87428 -0.00004 -0.00176 -0.00269 -0.00451 1.86976 A47 1.91315 0.00066 -0.00150 -0.00277 -0.00363 1.90952 A48 1.85108 -0.00070 -0.00576 -0.00915 -0.01683 1.83425 A49 1.92730 -0.00027 0.00567 0.00798 0.01410 1.94140 A50 1.95803 0.00043 0.00073 0.00214 0.00384 1.96187 A51 1.91222 -0.00021 0.00114 0.00377 0.00448 1.91670 A52 1.90142 0.00007 -0.00029 -0.00211 -0.00224 1.89918 A53 1.86166 0.00125 -0.00268 -0.00560 -0.00837 1.85328 A54 1.92502 -0.00154 -0.00130 -0.00091 -0.00212 1.92290 A55 1.93693 0.00039 0.00120 0.00507 0.00615 1.94308 A56 1.80768 0.00027 -0.00170 -0.00196 -0.00445 1.80323 A57 1.95315 -0.00017 0.00213 0.00300 0.00566 1.95881 A58 1.97252 -0.00016 0.00189 -0.00042 0.00175 1.97428 A59 1.89873 0.00069 -0.00047 0.00542 0.00587 1.90461 A60 1.96160 -0.00101 0.00225 0.00311 0.00579 1.96739 A61 1.94958 0.00010 0.00259 0.00370 0.00593 1.95551 A62 1.79043 0.00027 -0.00436 -0.00774 -0.01382 1.77661 A63 1.93878 -0.00044 -0.00045 -0.00324 -0.00362 1.93515 A64 1.91880 0.00040 -0.00013 -0.00215 -0.00184 1.91696 A65 2.14819 0.00014 0.00054 0.00097 0.00152 2.14971 A66 2.13946 -0.00002 0.00014 0.00098 0.00113 2.14058 A67 1.99519 -0.00011 -0.00075 -0.00205 -0.00283 1.99237 A68 2.10130 0.00009 -0.00005 -0.00008 -0.00010 2.10119 A69 2.21756 0.00009 -0.00021 0.00019 -0.00000 2.21756 A70 1.96433 -0.00018 0.00026 -0.00011 0.00010 1.96443 A71 2.15650 0.00033 -0.00042 0.00006 -0.00036 2.15614 A72 1.99855 -0.00017 -0.00031 -0.00124 -0.00155 1.99701 A73 2.12812 -0.00016 0.00073 0.00117 0.00189 2.13001 A74 2.09504 0.00015 0.00013 0.00034 0.00045 2.09549 A75 2.06838 -0.00023 0.00027 -0.00053 -0.00025 2.06813 A76 2.11976 0.00008 -0.00040 0.00019 -0.00020 2.11956 D1 -1.61199 -0.00101 0.08003 0.01097 0.09101 -1.52098 D2 2.76464 -0.00175 0.07610 0.00419 0.08026 2.84490 D3 0.48778 -0.00117 0.07692 0.00369 0.08063 0.56841 D4 -2.94867 -0.00106 -0.06343 -0.07808 -0.14162 -3.09029 D5 -1.06917 -0.00154 -0.05925 -0.07503 -0.13426 -1.20343 D6 1.18597 -0.00056 -0.06297 -0.08118 -0.14407 1.04190 D7 2.61977 0.00104 0.01072 0.04140 0.05212 2.67189 D8 0.72687 0.00105 0.00155 0.02899 0.03053 0.75740 D9 -1.43481 -0.00001 0.00911 0.04375 0.05287 -1.38194 D10 -2.75038 -0.00062 -0.02853 -0.00985 -0.03838 -2.78876 D11 -0.89957 -0.00060 -0.02688 -0.01778 -0.04467 -0.94424 D12 1.35450 0.00014 -0.02874 -0.00993 -0.03867 1.31583 D13 -2.42103 0.00092 0.03552 0.04443 0.07995 -2.34108 D14 2.03188 0.00021 0.04024 0.04206 0.08230 2.11419 D15 -0.30515 0.00029 0.03498 0.04227 0.07725 -0.22790 D16 0.80213 0.00076 -0.03831 -0.01551 -0.05382 0.74831 D17 2.58855 -0.00024 -0.03709 -0.01701 -0.05410 2.53445 D18 -1.37553 -0.00032 -0.03329 -0.01958 -0.05287 -1.42840 D19 -1.54859 0.00109 0.07712 0.06439 0.14141 -1.40718 D20 2.90652 0.00061 0.07622 0.06053 0.13677 3.04329 D21 0.69963 0.00087 0.07837 0.06206 0.14052 0.84016 D22 1.11505 -0.00126 -0.07790 -0.11429 -0.19222 0.92283 D23 2.99404 -0.00111 -0.07425 -0.10965 -0.18398 2.81007 D24 -1.03690 -0.00080 -0.07121 -0.10246 -0.17357 -1.21047 D25 -1.81407 -0.00025 0.03945 0.02906 0.06853 -1.74555 D26 2.57503 0.00069 0.04064 0.03848 0.07909 2.65412 D27 0.30752 -0.00009 0.03359 0.02564 0.05924 0.36676 D28 2.74369 0.00012 -0.01650 -0.02021 -0.03670 2.70699 D29 0.64990 -0.00018 -0.01863 -0.02544 -0.04408 0.60582 D30 -1.44875 -0.00031 -0.01746 -0.02674 -0.04420 -1.49296 D31 -2.39807 0.00042 -0.01106 -0.05938 -0.07001 -2.46808 D32 -0.44624 0.00065 -0.01507 -0.06499 -0.08045 -0.52669 D33 1.75349 -0.00041 -0.01268 -0.06248 -0.07520 1.67829 D34 -2.70135 0.00036 -0.02896 0.01270 -0.01689 -2.71824 D35 1.61142 0.00018 -0.02463 0.01717 -0.00677 1.60465 D36 -0.55490 0.00034 -0.02814 0.01482 -0.01338 -0.56829 D37 -2.36200 -0.00028 -0.03609 -0.05481 -0.09058 -2.45258 D38 -0.13464 -0.00007 -0.03714 -0.05648 -0.09285 -0.22749 D39 1.90561 -0.00038 -0.03913 -0.05999 -0.09895 1.80666 D40 2.54966 0.00028 0.04358 0.06519 0.10855 2.65821 D41 0.43230 -0.00019 0.04698 0.06958 0.11573 0.54803 D42 -1.62517 0.00027 0.04762 0.07317 0.12084 -1.50434 D43 1.18371 -0.00005 0.00394 -0.00097 0.00260 1.18632 D44 -0.95241 -0.00006 0.00867 0.00561 0.01464 -0.93777 D45 -3.03321 0.00008 0.00655 0.00328 0.00988 -3.02333 D46 -1.82993 -0.00006 0.01390 0.02496 0.03846 -1.79148 D47 2.31713 -0.00007 0.01862 0.03154 0.05050 2.36762 D48 0.23633 0.00008 0.01651 0.02921 0.04574 0.28207 D49 0.09663 -0.00017 0.00311 0.01255 0.01565 0.11229 D50 -3.07251 0.00039 0.00048 0.00860 0.00906 -3.06345 D51 3.10886 -0.00018 -0.00696 -0.01367 -0.02062 3.08825 D52 -0.06028 0.00038 -0.00959 -0.01763 -0.02721 -0.08749 D53 3.06538 -0.00012 -0.00411 -0.01372 -0.01784 3.04754 D54 -0.08174 -0.00011 -0.00427 -0.01563 -0.01992 -0.10166 D55 0.05366 -0.00017 0.00607 0.01276 0.01885 0.07252 D56 -3.09346 -0.00017 0.00591 0.01085 0.01678 -3.07668 D57 -3.13615 0.00024 0.00426 0.00817 0.01243 -3.12372 D58 0.03285 -0.00032 0.00688 0.01210 0.01897 0.05182 D59 0.00721 0.00005 0.00583 0.00377 0.00959 0.01681 D60 -3.10698 -0.00051 0.00844 0.00771 0.01614 -3.09084 D61 -3.13909 0.00006 0.00048 -0.00085 -0.00038 -3.13947 D62 0.00493 0.00002 -0.00007 -0.00051 -0.00059 0.00434 D63 0.00072 0.00025 -0.00110 0.00358 0.00248 0.00320 D64 -3.13845 0.00021 -0.00164 0.00392 0.00228 -3.13617 D65 1.22496 0.00003 0.01189 -0.02205 -0.00948 1.21548 D66 -3.00662 -0.00015 0.00421 -0.03390 -0.03033 -3.03695 D67 -0.89250 0.00008 0.00511 -0.03255 -0.02750 -0.92000 D68 -2.96620 -0.00005 0.01417 -0.01611 -0.00124 -2.96744 D69 -0.91459 -0.00022 0.00649 -0.02795 -0.02209 -0.93668 D70 1.19953 0.00000 0.00740 -0.02660 -0.01926 1.18027 D71 -0.84973 0.00001 0.01360 -0.01580 -0.00151 -0.85124 D72 1.20187 -0.00017 0.00592 -0.02765 -0.02236 1.17951 D73 -2.96719 0.00006 0.00683 -0.02630 -0.01953 -2.98672 D74 1.82024 -0.00117 0.00881 0.01581 0.02448 1.84472 D75 -0.21144 -0.00008 0.01219 0.02006 0.03228 -0.17916 D76 -2.34158 0.00003 0.00983 0.02018 0.02993 -2.31166 D77 -2.31561 -0.00065 0.00281 0.00860 0.01137 -2.30424 D78 1.93589 0.00044 0.00619 0.01285 0.01917 1.95506 D79 -0.19425 0.00056 0.00383 0.01297 0.01682 -0.17743 D80 -0.25152 -0.00087 0.00791 0.01524 0.02326 -0.22825 D81 -2.28320 0.00022 0.01129 0.01950 0.03106 -2.25213 D82 1.86985 0.00033 0.00893 0.01962 0.02871 1.89856 D83 -2.62117 0.00086 -0.03754 -0.05569 -0.09299 -2.71416 D84 -0.54032 0.00015 -0.03741 -0.05369 -0.09090 -0.63121 D85 1.50910 0.00056 -0.04017 -0.06192 -0.10210 1.40699 D86 1.57377 0.00025 -0.03245 -0.04773 -0.08016 1.49361 D87 -2.62856 -0.00046 -0.03232 -0.04573 -0.07806 -2.70663 D88 -0.57915 -0.00005 -0.03508 -0.05396 -0.08927 -0.66842 D89 -0.54656 0.00019 -0.03418 -0.05243 -0.08678 -0.63334 D90 1.53429 -0.00052 -0.03405 -0.05043 -0.08469 1.44961 D91 -2.69948 -0.00011 -0.03681 -0.05865 -0.09589 -2.79537 D92 0.49496 -0.00035 0.01736 0.03068 0.04798 0.54294 D93 -1.54137 -0.00085 0.01938 0.02734 0.04641 -1.49496 D94 2.67825 -0.00066 0.02228 0.03616 0.05862 2.73686 D95 2.48145 0.00056 0.01284 0.02286 0.03525 2.51670 D96 0.44512 0.00006 0.01485 0.01952 0.03368 0.47880 D97 -1.61845 0.00025 0.01776 0.02834 0.04588 -1.57257 D98 -1.68458 0.00044 0.01536 0.02501 0.04020 -1.64438 D99 2.56228 -0.00006 0.01737 0.02167 0.03863 2.60090 D100 0.49871 0.00014 0.02028 0.03049 0.05083 0.54954 D101 3.12769 0.00017 -0.00487 -0.00564 -0.01052 3.11717 D102 -0.01186 -0.00005 -0.00250 -0.00555 -0.00805 -0.01991 D103 -0.01652 0.00020 -0.00428 -0.00601 -0.01031 -0.02683 D104 3.12711 -0.00001 -0.00191 -0.00592 -0.00783 3.11928 D105 -0.01170 -0.00015 0.00147 0.00011 0.00156 -0.01014 D106 3.12779 0.00007 -0.00098 0.00001 -0.00098 3.12680 D107 3.13581 -0.00016 0.00164 0.00216 0.00380 3.13962 D108 -0.00788 0.00007 -0.00080 0.00207 0.00126 -0.00662 Item Value Threshold Converged? Maximum Force 0.002460 0.002500 YES RMS Force 0.000688 0.001667 YES Maximum Displacement 0.658334 0.010000 NO RMS Displacement 0.125462 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.876889 0.000000 3 P 2.766127 5.109553 0.000000 4 O 1.583273 1.689373 4.077251 0.000000 5 O 1.640785 3.587773 1.642968 2.558081 0.000000 6 O 3.997776 1.590199 6.438671 2.493814 4.853313 7 O 1.583989 4.090098 3.234141 2.475502 2.562321 8 O 3.175351 1.591015 5.496208 2.551195 4.248557 9 O 3.358273 5.297168 1.593271 4.674689 2.555961 10 O 4.076223 5.989505 1.590913 5.098236 2.558768 11 O 8.668411 6.799126 10.815639 7.129551 9.215588 12 O 7.563600 5.437959 9.353887 6.047577 7.747497 13 O 6.686316 4.485903 9.199394 5.157607 7.598728 14 O 1.492461 3.219765 3.168199 2.587832 2.554644 15 O 3.519482 1.471902 5.034775 2.628771 3.566855 16 O 3.056916 5.825404 1.486834 4.491877 2.552200 17 O 9.034912 6.343736 11.376066 7.530342 9.768714 18 O 11.922102 9.581149 14.565086 10.599727 13.065737 19 N 8.948582 6.676763 11.512000 7.454027 9.920168 20 N 10.308131 7.785202 12.850863 8.884521 11.290294 21 C 5.259324 2.634603 7.470892 3.733263 5.847197 22 C 8.017581 5.876589 10.494585 6.479859 8.885799 23 C 6.138563 3.872996 8.423202 4.556111 6.785952 24 C 8.473589 6.251758 10.720553 6.894268 9.085097 25 C 7.473987 5.100331 9.569824 5.899259 7.928724 26 C 9.319619 6.782710 11.810501 7.832665 10.215302 27 C 10.950690 8.618986 13.592682 9.580762 12.065607 28 C 9.557378 7.512848 12.217476 8.141753 10.674267 29 C 10.507670 8.415358 13.203082 9.145628 11.686772 30 H 2.125511 4.886340 2.738412 3.307267 2.589250 31 H 2.677278 2.166447 4.840328 2.591659 3.800302 32 H 4.524418 6.563384 2.147286 5.508258 3.069562 33 H 2.979227 4.830996 2.143889 4.305082 2.667802 34 H 8.523509 6.702480 10.489709 7.003167 8.901907 35 H 8.326911 6.105488 9.999306 6.835218 8.412114 36 H 10.752165 8.116781 13.222317 9.349748 11.673213 37 H 5.264958 2.733086 7.155792 3.808053 5.539920 38 H 5.884442 3.075595 8.112510 4.447119 6.532664 39 H 8.199349 6.365043 10.697770 6.709359 9.124476 40 H 5.784289 3.956462 7.996729 4.227748 6.379720 41 H 9.467852 7.117147 11.695259 7.885132 10.054150 42 H 7.852615 5.243226 9.917765 6.305793 8.286424 43 H 9.379483 7.592187 12.042404 7.998215 10.527486 44 H 11.100640 9.177380 13.832449 9.800224 12.356210 6 7 8 9 10 6 O 0.000000 7 O 4.811144 0.000000 8 O 2.493354 4.390823 0.000000 9 O 6.802040 4.227361 5.345172 0.000000 10 O 7.295502 4.538136 6.626491 2.446312 0.000000 11 O 5.352737 8.846674 7.816314 11.606997 11.291491 12 O 4.364853 8.116737 6.720145 10.015112 9.600316 13 O 2.904634 7.119177 5.054032 9.681498 10.004830 14 O 4.510221 2.649725 2.798525 3.038934 4.614336 15 O 2.619325 4.896861 2.649576 5.108267 5.569572 16 O 6.979506 2.777338 6.095538 2.660715 2.628011 17 O 5.043500 9.777757 6.742277 11.597784 12.039420 18 O 8.286952 12.435688 9.344786 14.666428 15.546042 19 N 5.140953 9.340946 7.003592 11.926030 12.335690 20 N 6.449148 10.923030 7.812878 13.012823 13.700187 21 C 1.452057 6.110179 3.629298 7.822778 8.117266 22 C 4.296408 8.339106 6.476764 11.046744 11.239215 23 C 2.411596 6.678582 4.844215 8.970244 9.053463 24 C 4.771378 8.866352 7.133006 11.331411 11.259827 25 C 3.787798 8.065135 6.132110 10.108739 10.025701 26 C 5.375539 9.922380 7.033891 12.070295 12.588650 27 C 7.252875 11.428915 8.509298 13.778062 14.542665 28 C 5.985746 9.796574 7.661207 12.647727 13.150540 29 C 6.960587 10.796689 8.369464 13.525061 14.192882 30 H 5.728767 0.989388 5.167627 3.867689 4.027390 31 H 3.313299 3.935559 0.988440 4.573164 6.083666 32 H 7.753411 4.684522 7.288849 3.281992 0.971472 33 H 6.337341 3.972745 4.635781 0.976774 3.308127 34 H 5.381300 8.740682 7.871668 11.320362 10.838990 35 H 5.120303 8.962254 7.373152 10.601748 10.149764 36 H 6.889863 11.483058 8.103200 13.287970 14.032789 37 H 2.092832 6.212557 4.005619 7.528126 7.605615 38 H 2.074739 6.851365 3.681941 8.277711 8.800905 39 H 4.782190 8.312313 6.966168 11.364380 11.476610 40 H 2.604526 6.121068 5.086154 8.722819 8.591988 41 H 5.666546 9.922297 7.938747 12.247758 12.200775 42 H 4.046983 8.612578 6.148134 10.300783 10.364524 43 H 6.048770 9.446449 7.797112 12.584156 12.994765 44 H 7.740336 11.282335 9.045238 14.171751 14.884282 11 12 13 14 15 11 O 0.000000 12 O 2.681517 0.000000 13 O 3.210011 3.565322 0.000000 14 O 9.605644 8.478017 7.250212 0.000000 15 O 7.221161 5.353120 5.282955 3.862951 0.000000 16 O 11.164749 10.010460 9.582400 3.529140 6.058756 17 O 4.305973 4.278481 3.034059 9.361113 6.675351 18 O 7.467662 8.552904 6.050310 11.948292 10.332044 19 N 3.562408 4.802102 2.341224 9.388448 7.412927 20 N 5.610186 6.343776 4.170297 10.472920 8.387025 21 C 4.504729 3.180944 2.396418 5.805777 3.010048 22 C 2.370001 3.639236 1.425705 8.646136 6.581448 23 C 3.036621 2.412743 1.424321 6.863878 4.380899 24 C 1.415071 2.477322 2.396821 9.232830 6.647607 25 C 2.429438 1.428396 2.347812 8.217724 5.276647 26 C 4.362769 4.982897 2.966734 9.626060 7.339751 27 C 6.283432 7.419978 4.880822 11.080472 9.384619 28 C 4.414578 6.042780 3.275516 9.946362 8.416833 29 C 5.676702 7.207839 4.418040 10.750741 9.325496 30 H 9.707880 8.904128 8.085136 3.006699 5.524580 31 H 8.643900 7.536928 5.945210 1.934416 3.064950 32 H 11.426942 9.831172 10.349053 5.242597 6.212442 33 H 11.347507 9.860265 9.209632 2.280771 4.825104 34 H 0.975852 2.065830 3.689495 9.536619 6.955450 35 H 3.201472 0.969591 4.288190 9.197566 5.848419 36 H 6.297065 6.728093 4.859475 10.838998 8.591817 37 H 4.818104 2.898988 3.336965 5.905502 2.570681 38 H 4.981092 3.743041 2.566892 6.191088 3.386496 39 H 2.301772 4.187863 2.080427 8.914120 7.186759 40 H 2.915328 2.487191 2.091870 6.709480 4.513698 41 H 2.081902 3.056490 3.232599 10.167978 7.422579 42 H 3.331577 2.097014 2.778889 8.442329 5.279530 43 H 4.242202 6.161672 3.392649 9.865125 8.585551 44 H 6.439085 8.151429 5.266252 11.319203 10.174716 16 17 18 19 20 16 O 0.000000 17 O 12.011837 0.000000 18 O 14.940563 4.567625 0.000000 19 N 11.872278 2.308839 4.059675 0.000000 20 N 13.340280 2.282873 2.286330 2.333344 0.000000 21 C 8.144753 3.943978 7.757429 4.467715 5.698945 22 C 10.840159 2.792201 5.515166 1.458886 3.681668 23 C 8.933107 3.500958 7.250907 3.489029 5.187913 24 C 11.184498 2.899090 6.423639 2.565250 4.394201 25 C 10.180897 2.970617 7.178267 3.465791 4.973624 26 C 12.317763 1.222111 3.590941 1.401209 1.378521 27 C 13.957947 3.617824 1.218760 2.844296 1.413744 28 C 12.440591 3.551083 3.574892 1.385260 2.675247 29 C 13.433737 4.069957 2.394361 2.409013 2.384864 30 H 1.927263 10.723570 13.420349 10.319663 11.903651 31 H 5.388980 7.728790 10.212750 7.922901 8.754512 32 H 2.691119 12.503380 16.032250 12.689422 14.176058 33 H 2.968158 11.110768 13.976503 11.399960 12.407704 34 H 10.902048 4.741074 8.278653 4.368969 6.311489 35 H 10.740687 4.368542 8.752268 5.224009 6.514006 36 H 13.799833 2.470065 2.480447 3.239700 1.013977 37 H 7.966294 4.543670 8.651946 5.328775 6.510715 38 H 8.843628 3.326716 7.075523 4.226272 5.028665 39 H 10.903331 3.838878 5.922897 2.052843 4.385177 40 H 8.399579 4.520123 8.087233 4.175235 6.107175 41 H 12.212077 2.632027 6.043486 2.650363 4.033711 42 H 10.637508 2.321265 6.818889 3.551033 4.542391 43 H 12.150570 4.385572 4.507726 2.082191 3.756283 44 H 13.968951 5.151384 2.704116 3.389708 3.376250 21 22 23 24 25 21 C 0.000000 22 C 3.605704 0.000000 23 C 1.511194 2.327418 0.000000 24 C 3.735477 1.547221 2.388677 0.000000 25 C 2.528973 2.426229 1.532001 1.546160 0.000000 26 C 4.509457 2.464895 3.870948 3.080752 3.603248 27 C 6.699223 4.299150 6.094059 5.252341 6.043306 28 C 5.563062 2.458422 4.587280 3.719365 4.756657 29 C 6.560347 3.720513 5.749123 4.890307 5.872078 30 H 6.994418 9.295721 7.590681 9.773646 8.939736 31 H 4.526633 7.368653 5.714048 8.036016 7.032140 32 H 8.567841 11.527882 9.379472 11.513671 10.336811 33 H 7.435679 10.602984 8.613712 10.998106 9.817453 34 H 4.465873 3.122582 3.122749 1.929892 2.358536 35 H 3.826182 4.230287 3.220276 2.899057 1.963096 36 H 6.060754 4.482389 5.727803 5.003775 5.401954 37 H 1.093357 4.385427 2.145586 4.165866 2.724809 38 H 1.094863 3.708945 2.145466 3.948464 2.834631 39 H 4.323794 1.095221 2.953206 2.142803 3.209008 40 H 2.150176 2.821414 1.100723 2.801453 2.155534 41 H 4.520764 2.209251 3.332213 1.096746 2.219242 42 H 2.643536 2.913389 2.173864 2.173191 1.090134 43 H 5.780737 2.572016 4.677660 3.878509 4.996651 44 H 7.467001 4.581515 6.636860 5.798661 6.844005 26 27 28 29 30 26 C 0.000000 27 C 2.518405 0.000000 28 C 2.421487 2.428293 0.000000 29 C 2.848047 1.453486 1.348930 0.000000 30 H 10.895494 12.417227 10.779327 11.783119 0.000000 31 H 7.998048 9.399529 8.520129 9.219192 4.601750 32 H 13.025782 14.994379 13.480009 14.570058 4.075736 33 H 11.528874 13.125135 12.069070 12.887498 3.765822 34 H 5.010316 7.101329 5.325291 6.580709 9.553922 35 H 5.208010 7.673099 6.518296 7.602736 9.727884 36 H 2.028124 2.070831 3.689169 3.304415 12.452300 37 H 5.287256 7.602917 6.503838 7.522677 7.012325 38 H 3.967385 6.101687 5.347103 6.172568 7.742399 39 H 3.336912 4.715090 2.471993 3.820181 9.256703 40 H 4.790431 6.900158 5.117463 6.372576 7.002467 41 H 2.853237 4.949215 3.799834 4.783184 10.832585 42 H 3.252470 5.770281 4.926158 5.864735 9.488597 43 H 3.360766 3.431072 1.083973 2.132150 10.413605 44 H 3.929554 2.186950 2.124111 1.081669 12.259353 31 32 33 34 35 31 H 0.000000 32 H 6.771935 0.000000 33 H 3.789198 4.114434 0.000000 34 H 8.673299 10.947676 11.136064 0.000000 35 H 8.205979 10.399906 10.474113 2.553133 0.000000 36 H 9.050616 14.555923 12.680665 6.913723 6.782880 37 H 4.811827 8.053022 7.258236 4.556050 3.429699 38 H 4.650934 9.330654 7.814726 5.048587 4.211188 39 H 7.790625 11.690000 10.932177 3.177289 4.858073 40 H 5.843698 8.817742 8.436368 2.870713 3.436796 41 H 8.874415 12.478694 11.906385 2.545354 3.150531 42 H 7.090581 10.758499 9.976654 3.300663 2.212191 43 H 8.598145 13.257104 12.027880 5.185877 6.739940 44 H 9.843294 15.239704 13.508008 7.378347 8.583486 36 37 38 39 40 36 H 0.000000 37 H 6.787830 0.000000 38 H 5.265357 1.793646 0.000000 39 H 5.281573 5.096921 4.590173 0.000000 40 H 6.720531 2.531838 3.054066 3.076887 0.000000 41 H 4.540391 4.899489 4.535313 2.833786 3.862877 42 H 4.785902 2.795428 2.542749 3.885407 3.049156 43 H 4.769765 6.719937 5.755317 2.114545 4.981730 44 H 4.218330 8.459308 7.120851 4.483119 7.171404 41 42 43 44 41 H 0.000000 42 H 2.410721 0.000000 43 H 4.147913 5.381055 0.000000 44 H 5.723056 6.902998 2.488244 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.902237 -0.712958 0.668111 2 15 0 -1.475100 -0.445598 -0.853077 3 15 0 -6.470323 0.117461 0.062474 4 8 0 -2.427392 -0.158555 0.512473 5 8 0 -4.858508 0.421342 -0.032664 6 8 0 -0.043923 -0.160804 -0.221131 7 8 0 -4.166620 -0.576073 2.223870 8 8 0 -1.516406 -2.032506 -0.959603 9 8 0 -6.744086 -0.927920 -1.108314 10 8 0 -7.159572 1.416167 -0.545227 11 8 0 3.819509 3.149018 1.443433 12 8 0 2.197818 3.559494 -0.652315 13 8 0 2.712702 0.258484 0.592573 14 8 0 -4.141941 -2.030391 0.009058 15 8 0 -1.886487 0.374136 -2.004291 16 8 0 -6.816868 -0.244912 1.462213 17 8 0 4.777825 0.289462 -1.629998 18 8 0 7.766780 -2.925733 -0.368310 19 7 0 5.025477 -0.103279 0.631674 20 7 0 6.262280 -1.302575 -0.942017 21 6 0 0.913204 0.663473 -0.937332 22 6 0 3.959484 0.828054 0.984697 23 6 0 1.872795 1.276198 0.056379 24 6 0 4.031870 2.247593 0.373499 25 6 0 2.828779 2.279196 -0.597163 26 6 0 5.305434 -0.335014 -0.721585 27 6 0 6.938232 -2.111388 0.000098 28 6 0 5.606324 -0.884029 1.617570 29 6 0 6.521131 -1.842999 1.366340 30 1 0 -5.138124 -0.473846 2.380772 31 1 0 -2.422904 -2.393006 -0.800503 32 1 0 -7.477282 2.011824 0.153351 33 1 0 -6.138944 -1.691549 -1.039312 34 1 0 3.270875 3.872107 1.085061 35 1 0 2.602493 4.069024 -1.371151 36 1 0 6.509161 -1.449145 -1.914497 37 1 0 0.387995 1.452451 -1.482400 38 1 0 1.461725 0.023988 -1.636553 39 1 0 4.004365 0.942740 2.072971 40 1 0 1.309940 1.788555 0.851535 41 1 0 4.991096 2.437035 -0.123341 42 1 0 3.139862 1.933590 -1.583152 43 1 0 5.271016 -0.658484 2.623401 44 1 0 6.963181 -2.424069 2.164436 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3239550 0.0457355 0.0434783 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3628.3230484432 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17157898 A.U. after 13 cycles Convg = 0.6610D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003537514 RMS 0.000916887 Step number 33 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.60D-01 RLast= 7.07D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00186 0.00240 0.00307 0.00367 0.00527 Eigenvalues --- 0.01074 0.01293 0.01559 0.02159 0.02486 Eigenvalues --- 0.02570 0.02603 0.02633 0.02682 0.02792 Eigenvalues --- 0.02807 0.02846 0.02990 0.03361 0.03725 Eigenvalues --- 0.04331 0.04685 0.04925 0.05176 0.05231 Eigenvalues --- 0.05333 0.05431 0.05458 0.05478 0.05577 Eigenvalues --- 0.05674 0.05792 0.06154 0.06373 0.06672 Eigenvalues --- 0.07141 0.07570 0.08096 0.08794 0.10509 Eigenvalues --- 0.11640 0.13235 0.13888 0.14381 0.14543 Eigenvalues --- 0.14998 0.15242 0.15383 0.15469 0.15618 Eigenvalues --- 0.15693 0.15970 0.15994 0.16006 0.16039 Eigenvalues --- 0.16146 0.16251 0.16655 0.16883 0.17431 Eigenvalues --- 0.17831 0.18105 0.19105 0.20408 0.21317 Eigenvalues --- 0.21586 0.21842 0.22045 0.22254 0.22391 Eigenvalues --- 0.22488 0.23406 0.23593 0.24060 0.24419 Eigenvalues --- 0.24854 0.25030 0.25426 0.26118 0.27911 Eigenvalues --- 0.28244 0.30639 0.33332 0.33839 0.33949 Eigenvalues --- 0.34171 0.34316 0.34672 0.35310 0.36702 Eigenvalues --- 0.37613 0.38904 0.41440 0.44064 0.44946 Eigenvalues --- 0.48023 0.48499 0.49229 0.50900 0.51319 Eigenvalues --- 0.51473 0.51949 0.54588 0.56891 0.59411 Eigenvalues --- 0.61031 0.61937 0.63870 0.69174 0.77066 Eigenvalues --- 0.77250 0.78047 0.78952 0.91032 0.92069 Eigenvalues --- 0.93368 0.94368 0.95375 0.96535 0.97498 Eigenvalues --- 0.98677 0.99783 1.00053 1.00593 1.02626 Eigenvalues --- 1.097711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.800 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.81640 0.18360 Cosine: 0.800 > 0.500 Length: 1.252 GDIIS step was calculated using 2 of the last 33 vectors. Iteration 1 RMS(Cart)= 0.05821466 RMS(Int)= 0.00051306 Iteration 2 RMS(Cart)= 0.00123945 RMS(Int)= 0.00004646 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00004646 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99195 0.00253 0.00155 0.00020 0.00175 2.99370 R2 3.10063 0.00086 0.00069 0.00010 0.00080 3.10143 R3 2.99330 -0.00081 -0.00015 0.00009 -0.00006 2.99324 R4 2.82034 0.00296 -0.00126 0.00400 0.00274 2.82308 R5 3.19245 -0.00152 -0.00160 0.00067 -0.00093 3.19153 R6 3.00504 -0.00138 -0.00010 -0.00104 -0.00114 3.00390 R7 3.00658 0.00134 0.00033 0.00167 0.00201 3.00859 R8 2.78149 0.00074 0.00026 -0.00004 0.00022 2.78171 R9 3.10476 0.00163 -0.00320 0.00713 0.00393 3.10869 R10 3.01085 -0.00354 -0.00015 -0.00191 -0.00206 3.00879 R11 3.00639 -0.00068 -0.00001 -0.00014 -0.00016 3.00623 R12 2.80971 0.00184 0.00028 0.00094 0.00122 2.81093 R13 2.74399 0.00038 -0.00042 0.00105 0.00063 2.74462 R14 1.86967 0.00114 0.00030 0.00107 0.00137 1.87105 R15 1.86788 -0.00117 0.00002 -0.00189 -0.00186 1.86602 R16 1.84583 0.00346 -0.00092 0.00531 0.00439 1.85022 R17 1.83582 0.00061 -0.00006 0.00083 0.00077 1.83658 R18 2.67410 0.00110 -0.00029 0.00063 0.00034 2.67444 R19 1.84409 -0.00002 0.00056 -0.00138 -0.00082 1.84327 R20 2.69928 -0.00174 0.00070 -0.00284 -0.00214 2.69714 R21 1.83226 -0.00000 0.00019 -0.00101 -0.00082 1.83144 R22 2.69419 -0.00105 -0.00218 0.00067 -0.00149 2.69270 R23 2.69158 0.00189 0.00132 -0.00024 0.00114 2.69271 R24 2.30945 0.00002 0.00046 -0.00088 -0.00042 2.30904 R25 2.30312 -0.00008 0.00002 -0.00024 -0.00022 2.30291 R26 2.75689 0.00334 0.00227 0.00026 0.00253 2.75942 R27 2.64790 0.00103 -0.00110 0.00315 0.00204 2.64995 R28 2.61776 -0.00056 -0.00039 0.00000 -0.00039 2.61737 R29 2.60503 0.00078 -0.00018 0.00111 0.00094 2.60597 R30 2.67159 0.00002 -0.00001 0.00047 0.00047 2.67206 R31 1.91614 0.00022 -0.00007 0.00058 0.00051 1.91665 R32 2.85574 0.00060 0.00043 0.00041 0.00084 2.85658 R33 2.06615 -0.00007 0.00018 -0.00042 -0.00024 2.06590 R34 2.06899 -0.00070 -0.00018 -0.00071 -0.00089 2.06810 R35 2.92382 0.00129 -0.00057 0.00134 0.00072 2.92455 R36 2.06967 -0.00050 -0.00004 -0.00067 -0.00070 2.06896 R37 2.89506 0.00168 0.00052 0.00404 0.00459 2.89966 R38 2.08006 -0.00071 -0.00029 -0.00064 -0.00093 2.07913 R39 2.92182 -0.00064 0.00079 0.00093 0.00167 2.92349 R40 2.07255 -0.00027 -0.00020 0.00043 0.00023 2.07278 R41 2.06005 0.00068 -0.00017 0.00147 0.00129 2.06135 R42 2.74669 0.00094 -0.00013 0.00193 0.00180 2.74849 R43 2.54911 0.00014 0.00013 -0.00016 -0.00003 2.54908 R44 2.04841 0.00028 -0.00006 0.00072 0.00065 2.04907 R45 2.04406 -0.00003 -0.00011 0.00042 0.00031 2.04436 A1 1.83262 0.00036 -0.00345 0.00610 0.00265 1.83527 A2 1.79442 0.00031 0.00019 0.00071 0.00091 1.79533 A3 1.99907 -0.00191 -0.00027 -0.00648 -0.00675 1.99232 A4 1.83637 0.00016 -0.00082 0.00126 0.00044 1.83682 A5 1.90502 0.00099 0.00356 -0.00272 0.00084 1.90586 A6 2.07510 0.00021 0.00008 0.00239 0.00247 2.07757 A7 1.72710 -0.00035 -0.00031 0.00018 -0.00013 1.72697 A8 1.78131 -0.00058 0.00025 -0.00191 -0.00165 1.77965 A9 1.96063 0.00061 0.00064 0.00051 0.00115 1.96177 A10 1.80144 0.00124 0.00113 -0.00103 0.00010 1.80154 A11 2.05175 -0.00010 -0.00014 0.00146 0.00132 2.05307 A12 2.08962 -0.00080 -0.00134 0.00033 -0.00101 2.08861 A13 1.82076 -0.00040 0.00258 -0.00597 -0.00339 1.81737 A14 1.82546 -0.00064 -0.00176 0.00065 -0.00111 1.82435 A15 1.90525 -0.00026 0.00215 -0.00563 -0.00348 1.90176 A16 1.75227 0.00174 -0.00103 0.00933 0.00830 1.76056 A17 2.08499 0.00001 -0.00236 0.00336 0.00100 2.08599 A18 2.04607 -0.00050 0.00045 -0.00190 -0.00145 2.04462 A19 2.14725 -0.00198 0.00036 -0.00983 -0.00947 2.13778 A20 2.00332 0.00221 0.01058 -0.01222 -0.00163 2.00169 A21 2.09311 0.00112 -0.00040 0.00140 0.00100 2.09411 A22 1.90560 -0.00086 0.00172 -0.00294 -0.00122 1.90438 A23 1.95714 -0.00118 -0.00167 -0.00203 -0.00369 1.95345 A24 1.93327 -0.00203 0.00346 -0.01748 -0.01402 1.91925 A25 1.94716 -0.00045 0.00023 -0.00261 -0.00238 1.94478 A26 1.85326 -0.00201 -0.00089 -0.00231 -0.00320 1.85006 A27 1.89156 -0.00048 -0.00010 0.00153 0.00143 1.89299 A28 1.91110 0.00106 0.00347 0.00161 0.00552 1.91662 A29 2.07747 0.00185 0.00066 -0.00160 -0.00091 2.07656 A30 2.08744 -0.00132 0.00011 0.00066 0.00080 2.08825 A31 2.10640 -0.00050 0.00008 -0.00004 0.00007 2.10648 A32 2.24832 -0.00008 -0.00026 0.00041 0.00015 2.24847 A33 2.00845 0.00001 0.00006 -0.00014 -0.00008 2.00837 A34 2.02641 0.00007 0.00020 -0.00028 -0.00009 2.02632 A35 1.90116 -0.00051 -0.00065 0.00043 -0.00022 1.90094 A36 1.91653 -0.00018 -0.00069 -0.00166 -0.00234 1.91419 A37 1.88985 0.00035 0.00107 -0.00003 0.00104 1.89089 A38 1.91799 0.00036 -0.00044 0.00264 0.00220 1.92019 A39 1.91627 0.00016 0.00094 -0.00192 -0.00098 1.91529 A40 1.92171 -0.00017 -0.00022 0.00048 0.00026 1.92198 A41 1.89378 0.00123 0.00169 0.00281 0.00444 1.89822 A42 1.87423 -0.00037 0.00131 -0.00037 0.00110 1.87533 A43 1.92940 -0.00051 -0.00116 -0.00093 -0.00212 1.92727 A44 2.04421 -0.00005 -0.00127 -0.00149 -0.00285 2.04136 A45 1.85183 -0.00054 -0.00155 0.00083 -0.00070 1.85114 A46 1.86976 0.00018 0.00083 -0.00095 -0.00012 1.86964 A47 1.90952 0.00129 0.00067 0.00112 0.00170 1.91122 A48 1.83425 -0.00112 0.00309 -0.00116 0.00216 1.83641 A49 1.94140 -0.00066 -0.00259 -0.00092 -0.00356 1.93785 A50 1.96187 0.00057 -0.00070 0.00276 0.00194 1.96381 A51 1.91670 -0.00029 -0.00082 0.00162 0.00085 1.91756 A52 1.89918 0.00017 0.00041 -0.00358 -0.00319 1.89599 A53 1.85328 0.00167 0.00154 0.00308 0.00463 1.85791 A54 1.92290 -0.00182 0.00039 -0.00165 -0.00129 1.92162 A55 1.94308 0.00013 -0.00113 0.00022 -0.00090 1.94218 A56 1.80323 0.00036 0.00082 0.00116 0.00207 1.80530 A57 1.95881 -0.00035 -0.00104 0.00093 -0.00017 1.95864 A58 1.97428 0.00010 -0.00032 -0.00332 -0.00368 1.97060 A59 1.90461 0.00089 -0.00108 0.00303 0.00186 1.90647 A60 1.96739 -0.00127 -0.00106 -0.00266 -0.00378 1.96361 A61 1.95551 0.00015 -0.00109 -0.00044 -0.00149 1.95402 A62 1.77661 0.00042 0.00254 0.00176 0.00449 1.78109 A63 1.93515 -0.00056 0.00067 -0.00218 -0.00152 1.93363 A64 1.91696 0.00038 0.00034 0.00063 0.00093 1.91789 A65 2.14971 0.00019 -0.00028 -0.00038 -0.00066 2.14905 A66 2.14058 -0.00044 -0.00021 0.00106 0.00085 2.14143 A67 1.99237 0.00027 0.00052 -0.00055 -0.00004 1.99233 A68 2.10119 0.00016 0.00002 0.00005 0.00006 2.10125 A69 2.21756 0.00009 0.00000 0.00020 0.00019 2.21775 A70 1.96443 -0.00025 -0.00002 -0.00024 -0.00025 1.96418 A71 2.15614 0.00055 0.00007 0.00037 0.00043 2.15657 A72 1.99701 -0.00013 0.00028 -0.00052 -0.00024 1.99677 A73 2.13001 -0.00041 -0.00035 0.00015 -0.00019 2.12982 A74 2.09549 0.00005 -0.00008 0.00029 0.00020 2.09569 A75 2.06813 -0.00020 0.00005 -0.00104 -0.00100 2.06713 A76 2.11956 0.00014 0.00004 0.00077 0.00081 2.12037 D1 -1.52098 -0.00149 -0.01671 -0.00444 -0.02115 -1.54213 D2 2.84490 -0.00190 -0.01474 -0.00814 -0.02287 2.82203 D3 0.56841 -0.00111 -0.01480 -0.00735 -0.02216 0.54625 D4 -3.09029 -0.00020 0.02600 -0.05407 -0.02805 -3.11834 D5 -1.20343 0.00033 0.02465 -0.05054 -0.02589 -1.22932 D6 1.04190 0.00132 0.02645 -0.04847 -0.02203 1.01987 D7 2.67189 0.00180 -0.00957 0.02654 0.01697 2.68886 D8 0.75740 0.00124 -0.00561 0.01920 0.01359 0.77100 D9 -1.38194 -0.00035 -0.00971 0.02015 0.01044 -1.37150 D10 -2.78876 -0.00015 0.00705 -0.01902 -0.01197 -2.80073 D11 -0.94424 0.00092 0.00820 -0.02048 -0.01228 -0.95651 D12 1.31583 -0.00011 0.00710 -0.02110 -0.01400 1.30182 D13 -2.34108 0.00030 -0.01468 0.03962 0.02494 -2.31614 D14 2.11419 0.00074 -0.01511 0.04181 0.02670 2.14088 D15 -0.22790 0.00076 -0.01418 0.04111 0.02693 -0.20097 D16 0.74831 0.00047 0.00988 0.00143 0.01131 0.75962 D17 2.53445 0.00026 0.00993 0.00080 0.01073 2.54518 D18 -1.42840 0.00067 0.00971 0.00214 0.01185 -1.41655 D19 -1.40718 0.00238 -0.02596 0.06445 0.03850 -1.36869 D20 3.04329 0.00084 -0.02511 0.05611 0.03100 3.07429 D21 0.84016 0.00199 -0.02580 0.06124 0.03543 0.87559 D22 0.92283 -0.00066 0.03529 -0.05559 -0.02029 0.90254 D23 2.81007 -0.00088 0.03378 -0.05348 -0.01970 2.79037 D24 -1.21047 -0.00000 0.03187 -0.04540 -0.01354 -1.22401 D25 -1.74555 0.00030 -0.01258 0.02512 0.01254 -1.73301 D26 2.65412 0.00032 -0.01452 0.02823 0.01371 2.66783 D27 0.36676 -0.00082 -0.01088 0.01724 0.00636 0.37312 D28 2.70699 0.00000 0.00674 -0.00872 -0.00198 2.70501 D29 0.60582 -0.00000 0.00809 -0.01121 -0.00312 0.60270 D30 -1.49296 0.00010 0.00812 -0.01080 -0.00268 -1.49564 D31 -2.46808 0.00048 0.01285 0.02026 0.03306 -2.43502 D32 -0.52669 0.00092 0.01477 0.02241 0.03722 -0.48946 D33 1.67829 -0.00024 0.01381 0.01699 0.03080 1.70909 D34 -2.71824 0.00047 0.00310 0.01325 0.01642 -2.70182 D35 1.60465 0.00012 0.00124 0.01077 0.01194 1.61659 D36 -0.56829 0.00049 0.00246 0.01234 0.01480 -0.55349 D37 -2.45258 -0.00024 0.01663 -0.00782 0.00877 -2.44381 D38 -0.22749 0.00025 0.01705 -0.00809 0.00887 -0.21862 D39 1.80666 -0.00002 0.01817 -0.00994 0.00822 1.81488 D40 2.65821 0.00003 -0.01993 0.00501 -0.01490 2.64332 D41 0.54803 -0.00068 -0.02125 0.00181 -0.01934 0.52869 D42 -1.50434 0.00010 -0.02218 0.00720 -0.01500 -1.51934 D43 1.18632 0.00045 -0.00048 0.00534 0.00491 1.19123 D44 -0.93777 -0.00001 -0.00269 0.00462 0.00188 -0.93589 D45 -3.02333 0.00020 -0.00181 0.00615 0.00433 -3.01900 D46 -1.79148 0.00023 -0.00706 0.01211 0.00510 -1.78637 D47 2.36762 -0.00024 -0.00927 0.01138 0.00207 2.36970 D48 0.28207 -0.00003 -0.00840 0.01291 0.00452 0.28658 D49 0.11229 -0.00013 -0.00287 0.00503 0.00216 0.11445 D50 -3.06345 0.00054 -0.00166 0.00935 0.00769 -3.05577 D51 3.08825 0.00002 0.00379 -0.00175 0.00204 3.09028 D52 -0.08749 0.00069 0.00500 0.00257 0.00756 -0.07993 D53 3.04754 0.00006 0.00328 -0.00747 -0.00419 3.04335 D54 -0.10166 0.00007 0.00366 -0.00788 -0.00422 -0.10587 D55 0.07252 -0.00040 -0.00346 -0.00044 -0.00390 0.06862 D56 -3.07668 -0.00038 -0.00308 -0.00085 -0.00393 -3.08061 D57 -3.12372 0.00018 -0.00228 0.00344 0.00116 -3.12256 D58 0.05182 -0.00050 -0.00348 -0.00082 -0.00430 0.04752 D59 0.01681 -0.00004 -0.00176 -0.00331 -0.00507 0.01174 D60 -3.09084 -0.00072 -0.00296 -0.00757 -0.01053 -3.10137 D61 -3.13947 0.00005 0.00007 0.00094 0.00101 -3.13846 D62 0.00434 -0.00001 0.00011 -0.00280 -0.00268 0.00166 D63 0.00320 0.00027 -0.00045 0.00774 0.00729 0.01049 D64 -3.13617 0.00021 -0.00042 0.00401 0.00360 -3.13258 D65 1.21548 0.00029 0.00174 0.02746 0.02912 1.24459 D66 -3.03695 0.00006 0.00557 0.02839 0.03404 -3.00291 D67 -0.92000 0.00046 0.00505 0.02683 0.03188 -0.88812 D68 -2.96744 -0.00004 0.00023 0.02731 0.02745 -2.93999 D69 -0.93668 -0.00027 0.00406 0.02824 0.03237 -0.90431 D70 1.18027 0.00014 0.00354 0.02667 0.03021 1.21049 D71 -0.85124 0.00008 0.00028 0.02836 0.02856 -0.82269 D72 1.17951 -0.00015 0.00411 0.02929 0.03348 1.21299 D73 -2.98672 0.00025 0.00359 0.02773 0.03132 -2.95540 D74 1.84472 -0.00141 -0.00449 0.00988 0.00541 1.85013 D75 -0.17916 -0.00020 -0.00593 0.00997 0.00405 -0.17511 D76 -2.31166 -0.00036 -0.00549 0.01275 0.00727 -2.30439 D77 -2.30424 -0.00012 -0.00209 0.01226 0.01018 -2.29406 D78 1.95506 0.00109 -0.00352 0.01235 0.00882 1.96388 D79 -0.17743 0.00093 -0.00309 0.01513 0.01204 -0.16539 D80 -0.22825 -0.00072 -0.00427 0.01166 0.00738 -0.22087 D81 -2.25213 0.00049 -0.00570 0.01176 0.00602 -2.24611 D82 1.89856 0.00033 -0.00527 0.01453 0.00924 1.90780 D83 -2.71416 0.00159 0.01707 0.00568 0.02272 -2.69145 D84 -0.63121 0.00074 0.01669 0.00486 0.02153 -0.60969 D85 1.40699 0.00116 0.01875 0.00560 0.02434 1.43133 D86 1.49361 0.00042 0.01472 0.00356 0.01827 1.51188 D87 -2.70663 -0.00043 0.01433 0.00274 0.01708 -2.68955 D88 -0.66842 -0.00001 0.01639 0.00348 0.01989 -0.64853 D89 -0.63334 0.00029 0.01593 0.00219 0.01814 -0.61520 D90 1.44961 -0.00056 0.01555 0.00137 0.01695 1.46656 D91 -2.79537 -0.00014 0.01761 0.00211 0.01976 -2.77561 D92 0.54294 -0.00057 -0.00881 -0.00859 -0.01740 0.52555 D93 -1.49496 -0.00129 -0.00852 -0.01198 -0.02046 -1.51541 D94 2.73686 -0.00102 -0.01076 -0.01066 -0.02144 2.71543 D95 2.51670 0.00076 -0.00647 -0.00518 -0.01160 2.50510 D96 0.47880 0.00004 -0.00618 -0.00856 -0.01467 0.46413 D97 -1.57257 0.00031 -0.00842 -0.00724 -0.01565 -1.58821 D98 -1.64438 0.00062 -0.00738 -0.00509 -0.01246 -1.65684 D99 2.60090 -0.00010 -0.00709 -0.00848 -0.01552 2.58539 D100 0.54954 0.00016 -0.00933 -0.00716 -0.01650 0.53304 D101 3.11717 0.00029 0.00193 0.00076 0.00270 3.11987 D102 -0.01991 0.00003 0.00148 -0.00413 -0.00265 -0.02256 D103 -0.02683 0.00036 0.00189 0.00480 0.00669 -0.02014 D104 3.11928 0.00009 0.00144 -0.00010 0.00135 3.12062 D105 -0.01014 -0.00019 -0.00029 -0.00356 -0.00384 -0.01399 D106 3.12680 0.00008 0.00018 0.00148 0.00166 3.12847 D107 3.13962 -0.00021 -0.00070 -0.00311 -0.00381 3.13580 D108 -0.00662 0.00006 -0.00023 0.00192 0.00169 -0.00493 Item Value Threshold Converged? Maximum Force 0.003538 0.002500 NO RMS Force 0.000917 0.001667 YES Maximum Displacement 0.263028 0.010000 NO RMS Displacement 0.058471 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.869845 0.000000 3 P 2.766788 5.104651 0.000000 4 O 1.584197 1.688883 4.082034 0.000000 5 O 1.641207 3.596917 1.645047 2.561744 0.000000 6 O 3.996744 1.589598 6.436764 2.492849 4.855565 7 O 1.583955 4.084014 3.251650 2.477098 2.563067 8 O 3.169903 1.592077 5.494522 2.549910 4.267809 9 O 3.328248 5.249682 1.592183 4.644274 2.553401 10 O 4.077774 5.988259 1.590829 5.105827 2.559266 11 O 8.676119 6.820137 10.818596 7.136316 9.208101 12 O 7.501625 5.431899 9.278179 5.992593 7.669659 13 O 6.717215 4.503817 9.223517 5.182626 7.618477 14 O 1.493911 3.192895 3.157000 2.584197 2.556907 15 O 3.505100 1.472016 5.019394 2.629447 3.573318 16 O 3.071374 5.833353 1.487478 4.510764 2.551292 17 O 9.049753 6.351282 11.360909 7.540075 9.756885 18 O 11.988222 9.591844 14.606966 10.646591 13.103768 19 N 8.995672 6.695532 11.543860 7.490169 9.945899 20 N 10.353687 7.795479 12.869121 8.917354 11.308185 21 C 5.248173 2.635120 7.453749 3.722843 5.834088 22 C 8.047340 5.891972 10.515619 6.502509 8.899409 23 C 6.127449 3.872909 8.408042 4.543770 6.767753 24 C 8.470436 6.257873 10.704355 6.889349 9.063318 25 C 7.442765 5.096821 9.522288 5.869718 7.879711 26 C 9.356411 6.796299 11.822301 7.860013 10.226409 27 C 11.014404 8.632657 13.634417 9.626997 12.102703 28 C 9.627979 7.537432 12.277830 8.195964 10.724030 29 C 10.586148 8.438305 13.268149 9.204412 11.741757 30 H 2.125149 4.883363 2.763478 3.312200 2.594503 31 H 2.672001 2.164202 4.837827 2.591236 3.821441 32 H 4.528957 6.568754 2.145912 5.520755 3.063075 33 H 2.918148 4.749947 2.135000 4.239937 2.644280 34 H 8.481632 6.692468 10.443794 6.964358 8.846800 35 H 8.245798 6.086683 9.891974 6.764625 8.306600 36 H 10.784588 8.118014 13.221697 9.371275 11.676133 37 H 5.238282 2.730885 7.121608 3.786012 5.510785 38 H 5.881278 3.078014 8.099203 4.443862 6.527930 39 H 8.242744 6.387009 10.740049 6.743563 9.154468 40 H 5.757702 3.947918 7.978309 4.200292 6.353562 41 H 9.457288 7.113943 11.664335 7.873117 10.019664 42 H 7.818564 5.235459 9.854743 6.274222 8.226756 43 H 9.458808 7.621920 12.119146 8.059897 10.589428 44 H 11.192104 9.203122 13.915066 9.868308 12.425226 6 7 8 9 10 6 O 0.000000 7 O 4.812795 0.000000 8 O 2.493810 4.367795 0.000000 9 O 6.757989 4.214066 5.303774 0.000000 10 O 7.294794 4.564574 6.629013 2.453844 0.000000 11 O 5.374609 8.863490 7.839244 11.576347 11.292646 12 O 4.360830 8.051945 6.732404 9.922752 9.519759 13 O 2.924379 7.159646 5.076731 9.661994 10.023516 14 O 4.499250 2.652859 2.779118 2.987010 4.597439 15 O 2.619946 4.894496 2.649825 5.046689 5.559438 16 O 6.995744 2.809234 6.099861 2.661089 2.627321 17 O 5.059963 9.806419 6.789398 11.543215 12.000290 18 O 8.303661 12.527174 9.383997 14.655249 15.560770 19 N 5.163646 9.405862 7.038331 11.911164 12.352835 20 N 6.466823 10.988767 7.856697 12.983354 13.692866 21 C 1.452392 6.105049 3.642705 7.766929 8.097735 22 C 4.314192 8.382884 6.499164 11.024255 11.252600 23 C 2.412045 6.674254 4.850274 8.917753 9.037077 24 C 4.781645 8.873931 7.152554 11.279648 11.235028 25 C 3.789465 8.039511 6.150549 10.032387 9.968671 26 C 5.396182 9.976169 7.078670 12.037630 12.578547 27 C 7.271844 11.516372 8.548506 13.767917 14.560449 28 C 6.011611 9.889452 7.694498 12.656693 13.197233 29 C 6.985387 10.899943 8.406484 13.536846 14.239742 30 H 5.733004 0.990115 5.145695 3.865109 4.065239 31 H 3.313887 3.908693 0.987455 4.533538 6.084585 32 H 7.760731 4.717103 7.294748 3.290348 0.971877 33 H 6.260052 3.925906 4.565073 0.979097 3.308324 34 H 5.372139 8.702941 7.864878 11.247411 10.794602 35 H 5.109195 8.880130 7.382913 10.481275 10.029356 36 H 6.900924 11.535460 8.144967 13.240585 14.002761 37 H 2.091353 6.195175 4.018380 7.459041 7.569235 38 H 2.075433 6.851977 3.706319 8.224348 8.781443 39 H 4.803381 8.371491 6.984310 11.361044 11.516040 40 H 2.591760 6.098962 5.069402 8.668367 8.582120 41 H 5.670413 9.925802 7.956270 12.180622 12.155593 42 H 4.050131 8.586714 6.178646 10.209366 10.282214 43 H 6.076948 9.549070 7.825045 12.608314 13.063123 44 H 7.766196 11.401462 9.079648 14.198544 14.949965 11 12 13 14 15 11 O 0.000000 12 O 2.669885 0.000000 13 O 3.217337 3.563851 0.000000 14 O 9.614061 8.424266 7.277999 0.000000 15 O 7.250447 5.365112 5.292982 3.813531 0.000000 16 O 11.189045 9.944121 9.634061 3.539971 6.056249 17 O 4.299641 4.289009 3.042917 9.379749 6.648392 18 O 7.468376 8.560848 6.052161 12.018392 10.298960 19 N 3.562160 4.803515 2.345416 9.436105 7.409243 20 N 5.608683 6.352798 4.175179 10.521959 8.356914 21 C 4.523354 3.196680 2.398711 5.786330 3.009493 22 C 2.374555 3.635067 1.424915 8.674573 6.587744 23 C 3.055739 2.415444 1.424923 6.849326 4.385786 24 C 1.415252 2.474038 2.397483 9.231034 6.650149 25 C 2.429236 1.427266 2.352189 8.190278 5.272019 26 C 4.359275 4.990104 2.974496 9.665718 7.319841 27 C 6.284136 7.426579 4.883355 11.147264 9.359332 28 C 4.415947 6.041676 3.277655 10.017011 8.418669 29 C 5.677193 7.209170 4.420188 10.831056 9.317941 30 H 9.728244 8.840543 8.127366 3.005213 5.526197 31 H 8.664294 7.535232 5.972280 1.915956 3.057433 32 H 11.435511 9.748619 10.377948 5.231446 6.211523 33 H 11.284115 9.743136 9.158977 2.201896 4.732515 34 H 0.975417 2.041065 3.676544 9.497534 6.963097 35 H 3.192044 0.969157 4.290362 9.126699 5.838377 36 H 6.296437 6.740719 4.863150 10.875146 8.547222 37 H 4.838000 2.915891 3.337653 5.868245 2.572424 38 H 4.995168 3.779565 2.556993 6.179639 3.377498 39 H 2.306926 4.177295 2.077963 8.954678 7.206263 40 H 2.947521 2.481811 2.089526 6.678515 4.528100 41 H 2.081528 3.056217 3.230760 10.159335 7.407625 42 H 3.329086 2.095530 2.794749 8.413996 5.252929 43 H 4.245505 6.156722 3.393557 9.942633 8.600322 44 H 6.441227 8.151773 5.267684 11.412249 10.171113 16 17 18 19 20 16 O 0.000000 17 O 12.032018 0.000000 18 O 15.033841 4.568603 0.000000 19 N 11.942089 2.309211 4.060764 0.000000 20 N 13.402763 2.283657 2.286494 2.334642 0.000000 21 C 8.146806 3.936675 7.741660 4.464613 5.686229 22 C 10.892186 2.792245 5.517101 1.460223 3.683493 23 C 8.938321 3.502495 7.249517 3.493154 5.187940 24 C 11.193947 2.893413 6.425411 2.564472 4.393972 25 C 10.153646 2.978679 7.187055 3.472572 4.982611 26 C 12.368707 1.221891 3.591598 1.402291 1.379018 27 C 14.047987 3.618687 1.218645 2.845455 1.413992 28 C 12.543852 3.551346 3.575723 1.385052 2.676126 29 C 13.546531 4.070557 2.395247 2.409090 2.385664 30 H 1.963545 10.750267 13.511842 10.385386 11.968174 31 H 5.390091 7.776062 10.268331 7.965787 8.807908 32 H 2.688652 12.471784 16.062253 12.718785 14.180686 33 H 2.963929 11.039569 13.948900 11.358913 12.361174 34 H 10.870689 4.733575 8.279893 4.364029 6.309884 35 H 10.644840 4.384465 8.770595 5.233122 6.531708 36 H 13.843825 2.471287 2.480737 3.241431 1.014246 37 H 7.949342 4.513585 8.620393 5.316465 6.480040 38 H 8.850786 3.320551 7.042009 4.208641 5.003300 39 H 10.976849 3.837886 5.925530 2.053197 4.386937 40 H 8.395865 4.523285 8.090037 4.183767 6.110773 41 H 12.210669 2.613788 6.043287 2.646856 4.027985 42 H 10.599619 2.341325 6.840356 3.569892 4.563769 43 H 12.269298 4.386087 4.508822 2.082129 3.757516 44 H 14.102314 5.152155 2.704328 3.390155 3.376829 21 22 23 24 25 21 C 0.000000 22 C 3.606108 0.000000 23 C 1.511639 2.331796 0.000000 24 C 3.738374 1.547604 2.395601 0.000000 25 C 2.533010 2.429207 1.534432 1.547044 0.000000 26 C 4.502164 2.466324 3.873392 3.077853 3.611550 27 C 6.686323 4.301216 6.093984 5.253786 6.051880 28 C 5.560184 2.459985 4.591389 3.719805 4.762597 29 C 6.553444 3.722010 5.751454 4.890832 5.878934 30 H 6.992034 9.341506 7.589529 9.782868 8.914928 31 H 4.535126 7.395535 5.717218 8.053104 7.042409 32 H 8.555714 11.552322 9.370867 11.496189 10.283413 33 H 7.350333 10.549993 8.529519 10.918207 9.716261 34 H 4.464653 3.115067 3.118420 1.927539 2.344149 35 H 3.832384 4.232700 3.220265 2.901700 1.962739 36 H 6.042871 4.484265 5.725319 5.004704 5.411551 37 H 1.093230 4.382135 2.147473 4.162382 2.717043 38 H 1.094392 3.697782 2.144792 3.950756 2.853574 39 H 4.328630 1.094849 2.959511 2.142775 3.208995 40 H 2.150817 2.830685 1.100228 2.815484 2.154932 41 H 4.513463 2.209564 3.333437 1.096866 2.217534 42 H 2.640569 2.925687 2.175434 2.175157 1.090818 43 H 5.782378 2.573623 4.683643 3.879647 5.001223 44 H 7.460763 4.583530 6.639629 5.800324 6.850848 26 27 28 29 30 26 C 0.000000 27 C 2.519165 0.000000 28 C 2.422299 2.429255 0.000000 29 C 2.848852 1.454440 1.348914 0.000000 30 H 10.948292 12.504798 10.874212 11.888164 0.000000 31 H 8.048544 9.453406 8.567278 9.272942 4.574325 32 H 13.026015 15.026824 13.541975 14.633099 4.119944 33 H 11.476489 13.095719 12.049913 12.874568 3.732113 34 H 5.005133 7.101423 5.321667 6.578442 9.519774 35 H 5.222221 7.689457 6.525714 7.613388 9.644022 36 H 2.028729 2.071213 3.690333 3.305521 12.502392 37 H 5.262668 7.575863 6.494985 7.506994 6.998273 38 H 3.950777 6.070908 5.324174 6.144768 7.744651 39 H 3.337612 4.717704 2.473942 3.822170 9.319509 40 H 4.795997 6.904433 5.126837 6.379817 6.986548 41 H 2.841927 4.948414 3.800169 4.783060 10.836482 42 H 3.273286 5.791698 4.944526 5.884747 9.460821 43 H 3.361960 3.432312 1.084319 2.132317 10.519795 44 H 3.930530 2.187308 2.124704 1.081831 12.381605 31 32 33 34 35 31 H 0.000000 32 H 6.774729 0.000000 33 H 3.722490 4.113992 0.000000 34 H 8.659102 10.907828 11.030849 0.000000 35 H 8.199119 10.275318 10.334760 2.537787 0.000000 36 H 9.100282 14.536993 12.620212 6.914264 6.804657 37 H 4.815653 8.023324 7.161294 4.559684 3.425705 38 H 4.670982 9.318354 7.735666 5.051504 4.245452 39 H 7.815781 11.742520 10.894160 3.168909 4.854547 40 H 5.823499 8.816348 8.344500 2.873700 3.429649 41 H 8.889318 12.440936 11.814598 2.554115 3.157622 42 H 7.111397 10.679045 9.867434 3.285970 2.207821 43 H 8.641163 13.342223 12.019576 5.181761 6.743222 44 H 9.897590 15.323610 13.508673 7.377402 8.593500 36 37 38 39 40 36 H 0.000000 37 H 6.748443 0.000000 38 H 5.237975 1.793320 0.000000 39 H 5.283570 5.103406 4.579816 0.000000 40 H 6.721240 2.546177 3.051623 3.090218 0.000000 41 H 4.535819 4.880521 4.528103 2.837009 3.873885 42 H 4.806786 2.762768 2.565676 3.894212 3.046233 43 H 4.771268 6.720469 5.735240 2.116911 4.993673 44 H 4.219067 8.446365 7.091441 4.486092 7.179474 41 42 43 44 41 H 0.000000 42 H 2.405624 0.000000 43 H 4.150958 5.397373 0.000000 44 H 5.725349 6.922978 2.489060 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.922658 -0.674796 0.701722 2 15 0 -1.477072 -0.528267 -0.792817 3 15 0 -6.473744 0.141572 0.008456 4 8 0 -2.437240 -0.147415 0.543355 5 8 0 -4.858170 0.446515 -0.047304 6 8 0 -0.049245 -0.213753 -0.168948 7 8 0 -4.201741 -0.483473 2.249114 8 8 0 -1.530894 -2.119432 -0.795200 9 8 0 -6.698608 -0.968277 -1.110792 10 8 0 -7.142906 1.407187 -0.685214 11 8 0 3.817701 3.187410 1.368989 12 8 0 2.138546 3.523886 -0.679306 13 8 0 2.729217 0.255635 0.613241 14 8 0 -4.166105 -2.011611 0.080892 15 8 0 -1.873956 0.216000 -1.999209 16 8 0 -6.863007 -0.146523 1.414894 17 8 0 4.764916 0.274474 -1.648378 18 8 0 7.812544 -2.878992 -0.367855 19 7 0 5.052148 -0.068324 0.617111 20 7 0 6.279887 -1.285811 -0.951627 21 6 0 0.909435 0.582372 -0.914978 22 6 0 3.973994 0.852459 0.966390 23 6 0 1.862084 1.240102 0.057084 24 6 0 4.014669 2.258021 0.320000 25 6 0 2.789473 2.254876 -0.624579 26 6 0 5.315906 -0.323486 -0.736308 27 6 0 6.980705 -2.066358 -0.003485 28 6 0 5.661343 -0.818041 1.609671 29 6 0 6.585896 -1.769161 1.364431 30 1 0 -5.175731 -0.377686 2.392223 31 1 0 -2.443789 -2.457711 -0.630100 32 1 0 -7.474242 2.039667 -0.025873 33 1 0 -6.073977 -1.710138 -0.976218 34 1 0 3.227759 3.876501 1.010435 35 1 0 2.510178 4.027755 -1.419084 36 1 0 6.507923 -1.455419 -1.925243 37 1 0 0.382525 1.343981 -1.495898 38 1 0 1.464377 -0.083608 -1.582962 39 1 0 4.035905 0.994201 2.050258 40 1 0 1.294402 1.756831 0.845267 41 1 0 4.958766 2.445578 -0.205944 42 1 0 3.085108 1.905091 -1.614597 43 1 0 5.339838 -0.574493 2.616183 44 1 0 7.049397 -2.326978 2.167155 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3279767 0.0455662 0.0433453 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3627.8381144749 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17225691 A.U. after 12 cycles Convg = 0.5861D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002832386 RMS 0.000668917 Step number 34 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.60D+00 RLast= 1.84D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00187 0.00233 0.00315 0.00412 0.00510 Eigenvalues --- 0.00959 0.01077 0.01441 0.02047 0.02412 Eigenvalues --- 0.02551 0.02593 0.02605 0.02640 0.02702 Eigenvalues --- 0.02802 0.02817 0.02863 0.03336 0.03647 Eigenvalues --- 0.04316 0.04463 0.04712 0.05090 0.05222 Eigenvalues --- 0.05325 0.05410 0.05468 0.05533 0.05575 Eigenvalues --- 0.05709 0.05787 0.06088 0.06336 0.06647 Eigenvalues --- 0.06815 0.07596 0.08126 0.08776 0.10676 Eigenvalues --- 0.11636 0.13228 0.13896 0.14392 0.14525 Eigenvalues --- 0.14894 0.15234 0.15314 0.15400 0.15610 Eigenvalues --- 0.15811 0.15936 0.15993 0.16008 0.16031 Eigenvalues --- 0.16181 0.16312 0.16789 0.17291 0.17430 Eigenvalues --- 0.17728 0.18016 0.18640 0.20226 0.21209 Eigenvalues --- 0.21483 0.21687 0.21995 0.22344 0.22437 Eigenvalues --- 0.22555 0.23370 0.23620 0.23639 0.24464 Eigenvalues --- 0.24679 0.25033 0.25354 0.25939 0.27749 Eigenvalues --- 0.28181 0.32335 0.33433 0.33859 0.33930 Eigenvalues --- 0.34245 0.34323 0.34582 0.35437 0.36670 Eigenvalues --- 0.37410 0.38623 0.41507 0.42674 0.44805 Eigenvalues --- 0.47504 0.48493 0.49239 0.50708 0.51323 Eigenvalues --- 0.51521 0.52021 0.54646 0.56544 0.59501 Eigenvalues --- 0.61032 0.62088 0.63912 0.69213 0.75790 Eigenvalues --- 0.77162 0.78356 0.78766 0.91043 0.91312 Eigenvalues --- 0.92903 0.94370 0.95361 0.97187 0.97547 Eigenvalues --- 0.98550 0.99415 0.99822 1.00060 1.01950 Eigenvalues --- 1.128241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.802 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.12989 -1.12989 Cosine: 0.990 > 0.970 Length: 1.010 GDIIS step was calculated using 2 of the last 34 vectors. Iteration 1 RMS(Cart)= 0.10199455 RMS(Int)= 0.00305514 Iteration 2 RMS(Cart)= 0.00486848 RMS(Int)= 0.00012213 Iteration 3 RMS(Cart)= 0.00002066 RMS(Int)= 0.00012127 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012127 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99370 0.00235 0.00197 0.00882 0.01079 3.00449 R2 3.10143 -0.00152 0.00090 -0.00025 0.00065 3.10208 R3 2.99324 -0.00060 -0.00007 0.00105 0.00098 2.99422 R4 2.82308 0.00232 0.00310 0.00062 0.00371 2.82679 R5 3.19153 0.00001 -0.00105 -0.00749 -0.00854 3.18299 R6 3.00390 -0.00115 -0.00128 -0.00200 -0.00329 3.00062 R7 3.00859 0.00035 0.00227 0.00458 0.00685 3.01544 R8 2.78171 0.00060 0.00024 0.00094 0.00119 2.78290 R9 3.10869 0.00136 0.00444 0.00143 0.00587 3.11456 R10 3.00879 -0.00283 -0.00232 -0.00298 -0.00531 3.00348 R11 3.00623 -0.00069 -0.00018 0.00025 0.00007 3.00630 R12 2.81093 0.00101 0.00138 0.00165 0.00302 2.81395 R13 2.74462 0.00036 0.00072 0.00044 0.00116 2.74578 R14 1.87105 0.00014 0.00155 0.00057 0.00213 1.87317 R15 1.86602 -0.00029 -0.00210 -0.00370 -0.00580 1.86022 R16 1.85022 0.00275 0.00496 0.00602 0.01098 1.86120 R17 1.83658 0.00029 0.00087 0.00075 0.00162 1.83820 R18 2.67444 0.00092 0.00039 0.00079 0.00118 2.67562 R19 1.84327 0.00066 -0.00093 0.00086 -0.00007 1.84320 R20 2.69714 -0.00112 -0.00241 -0.00358 -0.00599 2.69115 R21 1.83144 0.00033 -0.00093 -0.00021 -0.00114 1.83030 R22 2.69270 -0.00135 -0.00169 -0.00760 -0.00925 2.68345 R23 2.69271 0.00145 0.00129 0.00336 0.00456 2.69727 R24 2.30904 0.00034 -0.00047 0.00021 -0.00026 2.30878 R25 2.30291 -0.00006 -0.00024 -0.00032 -0.00056 2.30234 R26 2.75942 0.00230 0.00286 0.00606 0.00892 2.76834 R27 2.64995 0.00014 0.00231 0.00101 0.00331 2.65326 R28 2.61737 -0.00061 -0.00044 -0.00190 -0.00235 2.61502 R29 2.60597 0.00027 0.00106 0.00082 0.00189 2.60785 R30 2.67206 -0.00007 0.00053 0.00048 0.00102 2.67308 R31 1.91665 0.00000 0.00057 0.00030 0.00088 1.91753 R32 2.85658 0.00022 0.00095 -0.00045 0.00050 2.85708 R33 2.06590 0.00000 -0.00027 -0.00000 -0.00027 2.06563 R34 2.06810 -0.00046 -0.00101 -0.00091 -0.00191 2.06619 R35 2.92455 0.00081 0.00082 0.00064 0.00158 2.92613 R36 2.06896 -0.00028 -0.00079 -0.00077 -0.00157 2.06740 R37 2.89966 0.00070 0.00519 0.00371 0.00878 2.90843 R38 2.07913 -0.00038 -0.00106 -0.00111 -0.00216 2.07697 R39 2.92349 -0.00068 0.00189 -0.00044 0.00150 2.92499 R40 2.07278 -0.00050 0.00026 -0.00129 -0.00103 2.07175 R41 2.06135 0.00036 0.00146 0.00106 0.00252 2.06387 R42 2.74849 0.00037 0.00204 0.00195 0.00399 2.75248 R43 2.54908 0.00008 -0.00003 0.00009 0.00005 2.54913 R44 2.04907 0.00007 0.00074 0.00061 0.00135 2.05041 R45 2.04436 -0.00015 0.00035 -0.00005 0.00030 2.04466 A1 1.83527 0.00095 0.00300 -0.00476 -0.00178 1.83349 A2 1.79533 0.00017 0.00103 -0.00393 -0.00292 1.79242 A3 1.99232 -0.00032 -0.00763 0.00605 -0.00158 1.99073 A4 1.83682 -0.00094 0.00050 -0.00547 -0.00498 1.83183 A5 1.90586 0.00082 0.00095 0.01061 0.01156 1.91741 A6 2.07757 -0.00057 0.00279 -0.00412 -0.00134 2.07622 A7 1.72697 -0.00067 -0.00015 -0.00532 -0.00545 1.72152 A8 1.77965 0.00083 -0.00187 0.01561 0.01374 1.79339 A9 1.96177 0.00010 0.00130 -0.00011 0.00118 1.96295 A10 1.80154 0.00076 0.00011 -0.00257 -0.00246 1.79907 A11 2.05307 -0.00023 0.00149 -0.00176 -0.00029 2.05278 A12 2.08861 -0.00066 -0.00115 -0.00399 -0.00516 2.08344 A13 1.81737 0.00039 -0.00383 0.00147 -0.00234 1.81503 A14 1.82435 -0.00029 -0.00125 -0.00537 -0.00662 1.81773 A15 1.90176 -0.00092 -0.00394 0.00294 -0.00102 1.90074 A16 1.76056 0.00046 0.00938 0.00389 0.01326 1.77382 A17 2.08599 0.00021 0.00113 -0.00307 -0.00197 2.08401 A18 2.04462 0.00017 -0.00164 -0.00024 -0.00193 2.04270 A19 2.13778 0.00141 -0.01070 0.01283 0.00214 2.13992 A20 2.00169 -0.00085 -0.00184 0.02136 0.01951 2.02120 A21 2.09411 0.00098 0.00113 0.00027 0.00140 2.09551 A22 1.90438 -0.00071 -0.00138 -0.00071 -0.00209 1.90229 A23 1.95345 -0.00112 -0.00417 -0.01403 -0.01821 1.93524 A24 1.91925 -0.00022 -0.01584 -0.00049 -0.01633 1.90292 A25 1.94478 -0.00033 -0.00268 -0.00507 -0.00775 1.93703 A26 1.85006 -0.00146 -0.00362 -0.00866 -0.01227 1.83778 A27 1.89299 -0.00058 0.00161 -0.00172 -0.00011 1.89288 A28 1.91662 0.00054 0.00624 0.00856 0.01388 1.93050 A29 2.07656 0.00140 -0.00102 0.00190 0.00089 2.07745 A30 2.08825 -0.00106 0.00091 -0.00097 -0.00004 2.08820 A31 2.10648 -0.00030 0.00008 -0.00008 -0.00004 2.10643 A32 2.24847 -0.00012 0.00017 -0.00031 -0.00021 2.24826 A33 2.00837 0.00003 -0.00009 -0.00004 -0.00018 2.00819 A34 2.02632 0.00009 -0.00010 0.00029 0.00014 2.02647 A35 1.90094 -0.00059 -0.00024 -0.00269 -0.00294 1.89800 A36 1.91419 0.00010 -0.00265 -0.00261 -0.00526 1.90893 A37 1.89089 0.00023 0.00118 0.00462 0.00580 1.89669 A38 1.92019 0.00012 0.00249 0.00059 0.00307 1.92326 A39 1.91529 0.00033 -0.00111 0.00110 -0.00001 1.91528 A40 1.92198 -0.00019 0.00030 -0.00099 -0.00069 1.92129 A41 1.89822 0.00043 0.00502 0.00059 0.00571 1.90394 A42 1.87533 -0.00004 0.00125 0.00312 0.00402 1.87935 A43 1.92727 -0.00030 -0.00240 0.00044 -0.00183 1.92545 A44 2.04136 0.00019 -0.00322 -0.00154 -0.00452 2.03685 A45 1.85114 -0.00035 -0.00079 -0.00353 -0.00439 1.84675 A46 1.86964 0.00002 -0.00014 0.00089 0.00068 1.87032 A47 1.91122 0.00094 0.00192 0.00259 0.00466 1.91587 A48 1.83641 -0.00076 0.00244 0.00493 0.00673 1.84314 A49 1.93785 -0.00046 -0.00402 -0.00773 -0.01155 1.92630 A50 1.96381 0.00022 0.00219 -0.00021 0.00227 1.96608 A51 1.91756 -0.00038 0.00097 -0.00231 -0.00148 1.91608 A52 1.89599 0.00041 -0.00360 0.00278 -0.00076 1.89523 A53 1.85791 0.00140 0.00523 0.01336 0.01857 1.87648 A54 1.92162 -0.00129 -0.00145 -0.00613 -0.00766 1.91396 A55 1.94218 0.00002 -0.00102 0.00020 -0.00099 1.94119 A56 1.80530 0.00007 0.00234 0.00049 0.00260 1.80789 A57 1.95864 -0.00025 -0.00019 -0.00165 -0.00168 1.95696 A58 1.97060 0.00010 -0.00415 -0.00531 -0.00937 1.96123 A59 1.90647 0.00046 0.00210 -0.00179 0.00067 1.90713 A60 1.96361 -0.00084 -0.00427 -0.00552 -0.00969 1.95392 A61 1.95402 0.00011 -0.00168 -0.00137 -0.00318 1.95084 A62 1.78109 0.00032 0.00507 0.00430 0.00877 1.78986 A63 1.93363 -0.00034 -0.00172 0.00150 -0.00021 1.93343 A64 1.91789 0.00030 0.00105 0.00337 0.00461 1.92249 A65 2.14905 0.00009 -0.00074 -0.00075 -0.00151 2.14754 A66 2.14143 -0.00037 0.00096 0.00024 0.00118 2.14262 A67 1.99233 0.00029 -0.00004 0.00070 0.00060 1.99292 A68 2.10125 0.00013 0.00007 0.00031 0.00038 2.10163 A69 2.21775 0.00004 0.00022 0.00010 0.00031 2.21806 A70 1.96418 -0.00016 -0.00029 -0.00039 -0.00070 1.96348 A71 2.15657 0.00036 0.00048 0.00096 0.00140 2.15797 A72 1.99677 -0.00003 -0.00027 0.00024 -0.00000 1.99677 A73 2.12982 -0.00033 -0.00022 -0.00122 -0.00142 2.12840 A74 2.09569 -0.00004 0.00023 -0.00009 0.00009 2.09578 A75 2.06713 -0.00007 -0.00113 -0.00116 -0.00230 2.06483 A76 2.12037 0.00010 0.00091 0.00124 0.00214 2.12251 D1 -1.54213 -0.00192 -0.02389 -0.16164 -0.18552 -1.72765 D2 2.82203 -0.00128 -0.02584 -0.15258 -0.17842 2.64361 D3 0.54625 -0.00045 -0.02504 -0.14831 -0.17335 0.37290 D4 -3.11834 0.00082 -0.03170 0.05413 0.02243 -3.09590 D5 -1.22932 0.00101 -0.02925 0.04596 0.01671 -1.21261 D6 1.01987 0.00020 -0.02489 0.04391 0.01901 1.03889 D7 2.68886 0.00111 0.01918 0.02531 0.04449 2.73335 D8 0.77100 0.00033 0.01536 0.03384 0.04919 0.82019 D9 -1.37150 0.00041 0.01179 0.02710 0.03889 -1.33262 D10 -2.80073 -0.00038 -0.01353 0.02800 0.01449 -2.78625 D11 -0.95651 0.00043 -0.01387 0.02738 0.01348 -0.94303 D12 1.30182 0.00026 -0.01582 0.03340 0.01760 1.31942 D13 -2.31614 0.00096 0.02818 0.01636 0.04454 -2.27160 D14 2.14088 0.00010 0.03017 0.00204 0.03220 2.17308 D15 -0.20097 0.00050 0.03042 0.01158 0.04201 -0.15896 D16 0.75962 0.00091 0.01278 0.10235 0.11514 0.87476 D17 2.54518 0.00064 0.01212 0.10049 0.11260 2.65778 D18 -1.41655 0.00050 0.01339 0.09200 0.10540 -1.31114 D19 -1.36869 0.00114 0.04350 -0.06966 -0.02618 -1.39486 D20 3.07429 0.00060 0.03503 -0.07260 -0.03756 3.03673 D21 0.87559 0.00110 0.04003 -0.07070 -0.03066 0.84492 D22 0.90254 -0.00079 -0.02292 0.05661 0.03370 0.93624 D23 2.79037 -0.00083 -0.02226 0.05257 0.03028 2.82065 D24 -1.22401 -0.00003 -0.01530 0.05352 0.03823 -1.18577 D25 -1.73301 0.00045 0.01417 -0.03518 -0.02104 -1.75405 D26 2.66783 -0.00004 0.01549 -0.03652 -0.02101 2.64683 D27 0.37312 -0.00084 0.00719 -0.03560 -0.02841 0.34471 D28 2.70501 -0.00018 -0.00224 0.01737 0.01514 2.72015 D29 0.60270 -0.00002 -0.00352 0.01989 0.01636 0.61906 D30 -1.49564 0.00001 -0.00303 0.01983 0.01680 -1.47883 D31 -2.43502 0.00033 0.03736 0.02182 0.05938 -2.37564 D32 -0.48946 0.00054 0.04206 0.02637 0.06826 -0.42120 D33 1.70909 -0.00028 0.03480 0.01503 0.04981 1.75890 D34 -2.70182 0.00034 0.01856 0.03521 0.05354 -2.64828 D35 1.61659 0.00015 0.01349 0.03408 0.04785 1.66443 D36 -0.55349 0.00031 0.01672 0.03492 0.05159 -0.50190 D37 -2.44381 -0.00030 0.00991 0.03941 0.04948 -2.39433 D38 -0.21862 0.00019 0.01002 0.03998 0.05034 -0.16827 D39 1.81488 0.00003 0.00929 0.04307 0.05248 1.86736 D40 2.64332 -0.00005 -0.01683 -0.03966 -0.05656 2.58676 D41 0.52869 -0.00038 -0.02185 -0.04365 -0.06573 0.46296 D42 -1.51934 -0.00020 -0.01695 -0.04586 -0.06282 -1.58216 D43 1.19123 0.00032 0.00555 -0.00566 -0.00024 1.19099 D44 -0.93589 -0.00012 0.00212 -0.00920 -0.00697 -0.94287 D45 -3.01900 0.00000 0.00489 -0.00676 -0.00185 -3.02085 D46 -1.78637 0.00013 0.00576 -0.01144 -0.00580 -1.79217 D47 2.36970 -0.00030 0.00234 -0.01498 -0.01253 2.35716 D48 0.28658 -0.00018 0.00510 -0.01254 -0.00741 0.27917 D49 0.11445 -0.00014 0.00244 -0.00090 0.00156 0.11601 D50 -3.05577 0.00032 0.00869 0.00623 0.01492 -3.04085 D51 3.09028 -0.00003 0.00230 0.00486 0.00718 3.09747 D52 -0.07993 0.00044 0.00855 0.01199 0.02054 -0.05939 D53 3.04335 0.00011 -0.00473 -0.00005 -0.00477 3.03858 D54 -0.10587 0.00008 -0.00477 -0.00298 -0.00774 -0.11361 D55 0.06862 -0.00024 -0.00441 -0.00611 -0.01052 0.05810 D56 -3.08061 -0.00027 -0.00444 -0.00904 -0.01348 -3.09409 D57 -3.12256 0.00011 0.00131 -0.00222 -0.00089 -3.12345 D58 0.04752 -0.00036 -0.00486 -0.00930 -0.01416 0.03336 D59 0.01174 -0.00004 -0.00572 -0.01403 -0.01974 -0.00800 D60 -3.10137 -0.00051 -0.01190 -0.02110 -0.03300 -3.13437 D61 -3.13846 -0.00007 0.00114 -0.00855 -0.00740 3.13732 D62 0.00166 0.00006 -0.00303 0.00008 -0.00294 -0.00129 D63 0.01049 0.00009 0.00824 0.00336 0.01161 0.02210 D64 -3.13258 0.00021 0.00406 0.01199 0.01607 -3.11651 D65 1.24459 0.00007 0.03290 -0.00972 0.02341 1.26800 D66 -3.00291 -0.00013 0.03846 -0.00207 0.03619 -2.96672 D67 -0.88812 0.00028 0.03602 -0.00029 0.03571 -0.85241 D68 -2.93999 -0.00010 0.03101 -0.01423 0.01701 -2.92298 D69 -0.90431 -0.00030 0.03658 -0.00658 0.02979 -0.87452 D70 1.21049 0.00010 0.03414 -0.00481 0.02931 1.23980 D71 -0.82269 -0.00005 0.03226 -0.01436 0.01813 -0.80456 D72 1.21299 -0.00025 0.03783 -0.00671 0.03091 1.24390 D73 -2.95540 0.00016 0.03539 -0.00494 0.03043 -2.92497 D74 1.85013 -0.00102 0.00611 -0.02184 -0.01573 1.83440 D75 -0.17511 -0.00018 0.00458 -0.02067 -0.01603 -0.19114 D76 -2.30439 -0.00021 0.00821 -0.01369 -0.00547 -2.30986 D77 -2.29406 -0.00035 0.01150 -0.01961 -0.00811 -2.30217 D78 1.96388 0.00049 0.00997 -0.01844 -0.00841 1.95548 D79 -0.16539 0.00046 0.01360 -0.01146 0.00215 -0.16324 D80 -0.22087 -0.00066 0.00834 -0.02446 -0.01606 -0.23693 D81 -2.24611 0.00018 0.00681 -0.02329 -0.01636 -2.26247 D82 1.90780 0.00015 0.01044 -0.01631 -0.00580 1.90200 D83 -2.69145 0.00094 0.02567 0.03400 0.05970 -2.63174 D84 -0.60969 0.00034 0.02432 0.02912 0.05344 -0.55625 D85 1.43133 0.00070 0.02750 0.03596 0.06340 1.49473 D86 1.51188 0.00015 0.02064 0.02789 0.04853 1.56041 D87 -2.68955 -0.00045 0.01930 0.02300 0.04226 -2.64729 D88 -0.64853 -0.00009 0.02247 0.02984 0.05222 -0.59631 D89 -0.61520 0.00020 0.02050 0.02901 0.04945 -0.56575 D90 1.46656 -0.00040 0.01915 0.02413 0.04318 1.50974 D91 -2.77561 -0.00004 0.02233 0.03097 0.05314 -2.72247 D92 0.52555 -0.00062 -0.01966 -0.01965 -0.03930 0.48625 D93 -1.51541 -0.00096 -0.02311 -0.01753 -0.04069 -1.55610 D94 2.71543 -0.00086 -0.02422 -0.02294 -0.04708 2.66834 D95 2.50510 0.00048 -0.01311 -0.00668 -0.01999 2.48511 D96 0.46413 0.00014 -0.01657 -0.00456 -0.02137 0.44276 D97 -1.58821 0.00024 -0.01768 -0.00997 -0.02777 -1.61598 D98 -1.65684 0.00028 -0.01408 -0.01123 -0.02539 -1.68223 D99 2.58539 -0.00006 -0.01753 -0.00911 -0.02678 2.55861 D100 0.53304 0.00003 -0.01864 -0.01452 -0.03317 0.49987 D101 3.11987 0.00032 0.00305 0.01613 0.01918 3.13905 D102 -0.02256 0.00018 -0.00299 0.01055 0.00758 -0.01498 D103 -0.02014 0.00018 0.00756 0.00681 0.01436 -0.00577 D104 3.12062 0.00005 0.00152 0.00122 0.00276 3.12338 D105 -0.01399 -0.00010 -0.00434 -0.00409 -0.00844 -0.02242 D106 3.12847 0.00003 0.00188 0.00167 0.00356 3.13203 D107 3.13580 -0.00007 -0.00431 -0.00095 -0.00526 3.13054 D108 -0.00493 0.00006 0.00191 0.00481 0.00674 0.00181 Item Value Threshold Converged? Maximum Force 0.002832 0.002500 NO RMS Force 0.000669 0.001667 YES Maximum Displacement 0.515988 0.010000 NO RMS Displacement 0.102027 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.872485 0.000000 3 P 2.786883 5.220846 0.000000 4 O 1.589907 1.684364 4.098054 0.000000 5 O 1.641551 3.711869 1.648156 2.564762 0.000000 6 O 3.990802 1.587859 6.490573 2.482248 4.902744 7 O 1.584472 4.044143 3.257919 2.479080 2.558864 8 O 3.184221 1.595700 5.659530 2.563205 4.416658 9 O 3.363212 5.383846 1.589374 4.680898 2.551355 10 O 4.082839 6.141408 1.590867 5.097030 2.555207 11 O 8.709493 6.868706 10.813768 7.168031 9.210616 12 O 7.440745 5.451432 9.214565 5.925172 7.610309 13 O 6.735839 4.517336 9.258023 5.199620 7.647535 14 O 1.495875 3.150486 3.206936 2.589349 2.569186 15 O 3.517606 1.472645 5.198887 2.627113 3.756772 16 O 3.082205 5.889784 1.489078 4.520937 2.554223 17 O 8.975834 6.259170 11.333566 7.458228 9.716290 18 O 11.972332 9.495162 14.638419 10.625033 13.114366 19 N 9.019578 6.675072 11.582429 7.508582 9.974711 20 N 10.317661 7.703431 12.879275 8.875177 11.301211 21 C 5.232256 2.635174 7.503043 3.695037 5.875281 22 C 8.076312 5.901611 10.544123 6.528698 8.924244 23 C 6.107549 3.873733 8.406778 4.518490 6.763499 24 C 8.468267 6.267199 10.696005 6.882865 9.055263 25 C 7.403067 5.097220 9.494384 5.822510 7.849982 26 C 9.327878 6.728386 11.831117 7.824451 10.221529 27 C 11.018066 8.561124 13.676764 9.623789 12.126364 28 C 9.700642 7.540448 12.356562 8.261843 10.790842 29 C 10.649253 8.418307 13.349743 9.258886 11.806655 30 H 2.124956 4.870705 2.774319 3.323364 2.607342 31 H 2.724929 2.152912 5.020470 2.642374 3.984052 32 H 4.525756 6.711751 2.141348 5.505507 3.064842 33 H 2.953938 4.870328 2.125309 4.292126 2.644006 34 H 8.443189 6.692066 10.367045 6.924302 8.779817 35 H 8.137726 6.065238 9.779054 6.651610 8.198390 36 H 10.698167 7.981384 13.194180 9.281131 11.630833 37 H 5.204102 2.731548 7.160316 3.734843 5.542208 38 H 5.876340 3.074466 8.186828 4.425745 6.601332 39 H 8.321745 6.434418 10.798375 6.821939 9.212417 40 H 5.718202 3.941366 7.930664 4.159791 6.308407 41 H 9.436407 7.098881 11.642752 7.846611 9.996783 42 H 7.762758 5.217164 9.826480 6.208630 8.191915 43 H 9.579180 7.666787 12.227464 8.173450 10.688343 44 H 11.285446 9.198574 14.021557 9.951024 12.513291 6 7 8 9 10 6 O 0.000000 7 O 4.750618 0.000000 8 O 2.492856 4.257101 0.000000 9 O 6.857512 4.237073 5.555495 0.000000 10 O 7.351705 4.545659 6.847138 2.465079 0.000000 11 O 5.415037 8.889529 7.872246 11.607095 11.217739 12 O 4.365666 7.990280 6.762993 9.872278 9.420271 13 O 2.941970 7.115961 5.083554 9.764670 10.028469 14 O 4.498121 2.653938 2.800758 3.067291 4.648454 15 O 2.618740 4.921332 2.649553 5.169748 5.826525 16 O 7.000924 2.811826 6.148605 2.658473 2.627155 17 O 4.999843 9.698224 6.734085 11.561625 11.970213 18 O 8.251903 12.450374 9.290029 14.767366 15.584090 19 N 5.160417 9.380736 7.015577 12.017066 12.358153 20 N 6.414375 10.902242 7.781341 13.059533 13.696225 21 C 1.453006 6.056674 3.657532 7.844034 8.156409 22 C 4.329227 8.368474 6.498012 11.113173 11.238261 23 C 2.410222 6.622877 4.849732 8.955998 9.011212 24 C 4.792798 8.851328 7.161597 11.310644 11.181818 25 C 3.791120 7.983990 6.168263 10.032782 9.912675 26 C 5.357955 9.902582 7.030038 12.106226 12.573831 27 C 7.237132 11.461094 8.479835 13.889230 14.586794 28 C 6.029919 9.905227 7.683160 12.816272 13.232744 29 C 6.988693 10.901237 8.376523 13.705291 14.286247 30 H 5.690160 0.991241 5.055958 3.872015 4.066497 31 H 3.327726 3.856822 0.984385 4.790563 6.309832 32 H 7.798277 4.683341 7.470015 3.292873 0.972733 33 H 6.371877 3.942669 4.809390 0.984907 3.320680 34 H 5.358996 8.669323 7.851264 11.193004 10.650886 35 H 5.086319 8.784104 7.389960 10.369647 9.883554 36 H 6.815099 11.403348 8.032492 13.270842 13.982663 37 H 2.088013 6.161175 4.040721 7.492920 7.628001 38 H 2.079414 6.796946 3.732052 8.351650 8.897152 39 H 4.848749 8.408305 7.001793 11.484117 11.515151 40 H 2.572216 6.039624 5.042281 8.656215 8.492295 41 H 5.664337 9.890294 7.950232 12.193378 12.093747 42 H 4.048137 8.516264 6.205238 10.206749 10.239517 43 H 6.127243 9.613486 7.843183 12.801241 13.113119 44 H 7.782048 11.429666 9.057548 14.399948 15.014588 11 12 13 14 15 11 O 0.000000 12 O 2.635247 0.000000 13 O 3.223874 3.556622 0.000000 14 O 9.662934 8.362006 7.328503 0.000000 15 O 7.316906 5.428893 5.299285 3.702934 0.000000 16 O 11.189337 9.883296 9.626447 3.567897 6.189015 17 O 4.307980 4.288115 3.050456 9.310217 6.497139 18 O 7.496834 8.559557 6.052687 12.028405 10.121223 19 N 3.581629 4.795807 2.350115 9.488022 7.350973 20 N 5.630752 6.351896 4.180375 10.502850 8.192426 21 C 4.553723 3.229504 2.404807 5.758983 3.005652 22 C 2.392060 3.623849 1.420018 8.730301 6.585148 23 C 3.088560 2.417338 1.427335 6.838927 4.396862 24 C 1.415876 2.464111 2.397833 9.241650 6.659271 25 C 2.423893 1.424096 2.363868 8.154385 5.277843 26 C 4.374847 4.986882 2.983579 9.653599 7.194389 27 C 6.309164 7.423583 4.888035 11.179606 9.216439 28 C 4.435259 6.031147 3.284480 10.130127 8.380121 29 C 5.697403 7.200616 4.427521 10.935969 9.241415 30 H 9.765837 8.803312 8.092203 2.989435 5.594276 31 H 8.723686 7.552626 6.009585 1.966270 3.001614 32 H 11.345913 9.654436 10.351076 5.268203 6.500136 33 H 11.359345 9.723453 9.293898 2.282615 4.801974 34 H 0.975382 1.976226 3.642200 9.466505 6.997903 35 H 3.176098 0.968553 4.292471 9.009567 5.844520 36 H 6.322809 6.743900 4.861283 10.793859 8.327116 37 H 4.873533 2.962529 3.342704 5.797761 2.582020 38 H 5.009037 3.833379 2.556279 6.163858 3.345413 39 H 2.334452 4.167906 2.071787 9.066429 7.251279 40 H 3.015997 2.468777 2.082623 6.651410 4.558896 41 H 2.080964 3.050818 3.230711 10.145902 7.378439 42 H 3.320369 2.091599 2.838551 8.357097 5.208668 43 H 4.262392 6.144224 3.402724 10.110751 8.615333 44 H 6.462750 8.142942 5.275697 11.555389 10.110224 16 17 18 19 20 16 O 0.000000 17 O 11.969249 0.000000 18 O 15.010339 4.570633 0.000000 19 N 11.945131 2.309721 4.063072 0.000000 20 N 13.366213 2.285164 2.286970 2.337406 0.000000 21 C 8.159222 3.848465 7.656619 4.428112 5.601312 22 C 10.893190 2.796111 5.522977 1.464943 3.690285 23 C 8.913399 3.467062 7.226370 3.490280 5.162301 24 C 11.174601 2.899142 6.434601 2.565613 4.402380 25 C 10.113874 2.970723 7.185282 3.472824 4.979661 26 C 12.337896 1.221753 3.592834 1.404043 1.380017 27 C 14.040275 3.620340 1.218347 2.847796 1.414534 28 C 12.584096 3.550935 3.577379 1.383808 2.677591 29 C 13.582790 4.071408 2.397100 2.408916 2.387324 30 H 1.966887 10.656146 13.434221 10.365425 11.887488 31 H 5.471146 7.713571 10.199929 7.976214 8.745997 32 H 2.675921 12.427956 16.049531 12.693607 14.157234 33 H 2.936084 11.078765 14.084890 11.498552 12.460576 34 H 10.807422 4.722052 8.295106 4.364241 6.315713 35 H 10.543131 4.397598 8.789961 5.243312 6.548906 36 H 13.767583 2.473379 2.481886 3.244750 1.014711 37 H 7.968914 4.399493 8.515302 5.272396 6.373939 38 H 8.882805 3.215531 6.915567 4.139067 4.882573 39 H 11.012749 3.839509 5.927526 2.053358 4.389973 40 H 8.338074 4.501499 8.090643 4.206281 6.105819 41 H 12.180231 2.619332 6.053405 2.642687 4.035987 42 H 10.555704 2.347763 6.852884 3.587512 4.575225 43 H 12.344314 4.386665 4.510561 2.081598 3.759790 44 H 14.162707 5.153204 2.704388 3.390595 3.377794 21 22 23 24 25 21 C 0.000000 22 C 3.598952 0.000000 23 C 1.511902 2.341071 0.000000 24 C 3.739123 1.548441 2.408308 0.000000 25 C 2.539027 2.432976 1.539076 1.547837 0.000000 26 C 4.431241 2.472563 3.851707 3.082645 3.607941 27 C 6.615404 4.307539 6.077609 5.260106 6.050848 28 C 5.537813 2.463005 4.599105 3.716217 4.763737 29 C 6.514572 3.725830 5.751521 4.889451 5.879145 30 H 6.968000 9.334220 7.555242 9.774089 8.879188 31 H 4.540727 7.428154 5.728846 8.077189 7.054775 32 H 8.607667 11.510116 9.331401 11.429081 10.222593 33 H 7.436165 10.675429 8.594023 10.985233 9.745502 34 H 4.455863 3.105544 3.103798 1.919574 2.306595 35 H 3.833575 4.238919 3.212100 2.912833 1.959429 36 H 5.931239 4.490748 5.685483 5.019346 5.407009 37 H 1.093084 4.374712 2.149814 4.160875 2.713048 38 H 1.093379 3.667369 2.144260 3.940832 2.873597 39 H 4.348632 1.094020 2.989868 2.143422 3.218216 40 H 2.149110 2.862550 1.099084 2.851316 2.157590 41 H 4.491541 2.208696 3.334006 1.096321 2.211194 42 H 2.631601 2.947873 2.180392 2.180207 1.092153 43 H 5.788922 2.575746 4.707904 3.872278 5.005658 44 H 7.431284 4.587729 6.645828 5.798518 6.852705 26 27 28 29 30 26 C 0.000000 27 C 2.520427 0.000000 28 C 2.422716 2.431191 0.000000 29 C 2.849794 1.456550 1.348940 0.000000 30 H 10.883651 12.450260 10.889079 11.887067 0.000000 31 H 8.012252 9.414579 8.606995 9.292036 4.531016 32 H 12.997839 15.017666 13.537545 14.637378 4.111434 33 H 11.570925 13.244446 12.247665 13.078447 3.715026 34 H 5.002077 7.112108 5.325368 6.585120 9.502509 35 H 5.235248 7.705716 6.532941 7.623255 9.573029 36 H 2.029873 2.072156 3.692110 3.307803 12.377593 37 H 5.173445 7.487747 6.466919 7.457919 6.995788 38 H 3.850065 5.958968 5.261032 6.062907 7.714188 39 H 3.340013 4.719727 2.471995 3.820477 9.358799 40 H 4.794022 6.912498 5.164037 6.408090 6.942474 41 H 2.843141 4.952531 3.788718 4.774803 10.815914 42 H 3.285856 5.805878 4.962465 5.901702 9.410885 43 H 3.363562 3.434523 1.085032 2.132115 10.580005 44 H 3.931659 2.187880 2.126113 1.081987 12.403920 31 32 33 34 35 31 H 0.000000 32 H 6.962553 0.000000 33 H 3.974202 4.112502 0.000000 34 H 8.661688 10.759190 11.018685 0.000000 35 H 8.179582 10.144137 10.253822 2.504473 0.000000 36 H 8.986546 14.495799 12.667049 6.924392 6.827283 37 H 4.809478 8.095428 7.195231 4.562535 3.419387 38 H 4.676882 9.421132 7.865126 5.037747 4.278674 39 H 7.883726 11.708148 11.059159 3.174215 4.862715 40 H 5.819590 8.714017 8.364283 2.884795 3.409059 41 H 8.891315 12.369469 11.861907 2.564043 3.177424 42 H 7.115788 10.634908 9.889406 3.246044 2.191056 43 H 8.724119 13.347578 12.256039 5.184693 6.747388 44 H 9.935307 15.340369 13.748152 7.387193 8.603113 36 37 38 39 40 36 H 0.000000 37 H 6.610170 0.000000 38 H 5.092612 1.791941 0.000000 39 H 5.287606 5.130238 4.566754 0.000000 40 H 6.699255 2.558447 3.047025 3.155000 0.000000 41 H 4.556779 4.849432 4.494049 2.834069 3.901327 42 H 4.814221 2.714314 2.588705 3.916117 3.042266 43 H 4.773782 6.726646 5.699373 2.113329 5.051078 44 H 4.220390 8.408575 7.016148 4.484931 7.216036 41 42 43 44 41 H 0.000000 42 H 2.395052 0.000000 43 H 4.133993 5.418020 0.000000 44 H 5.715909 6.941292 2.490208 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.929579 -0.673311 0.637525 2 15 0 -1.426246 -0.690184 -0.771095 3 15 0 -6.501444 0.222211 0.045688 4 8 0 -2.440764 -0.145095 0.458015 5 8 0 -4.876021 0.476554 -0.052944 6 8 0 -0.032777 -0.281132 -0.129052 7 8 0 -4.168693 -0.517998 2.196131 8 8 0 -1.460846 -2.274021 -0.579992 9 8 0 -6.797558 -0.825095 -1.112577 10 8 0 -7.139950 1.550937 -0.552352 11 8 0 3.798322 3.301642 1.215949 12 8 0 2.076670 3.486860 -0.770540 13 8 0 2.734541 0.306155 0.678556 14 8 0 -4.188358 -1.998455 -0.006423 15 8 0 -1.769624 -0.113098 -2.081723 16 8 0 -6.851217 -0.123743 1.451152 17 8 0 4.704783 0.214213 -1.648453 18 8 0 7.806389 -2.853512 -0.284714 19 7 0 5.064513 0.004113 0.623388 20 7 0 6.251876 -1.297923 -0.912299 21 6 0 0.936410 0.468572 -0.909978 22 6 0 3.979462 0.930752 0.955144 23 6 0 1.845945 1.219670 0.035772 24 6 0 3.989035 2.300495 0.233077 25 6 0 2.748231 2.233648 -0.689820 26 6 0 5.292032 -0.324719 -0.722510 27 6 0 6.991054 -2.015251 0.057218 28 6 0 5.719487 -0.673754 1.636517 29 6 0 6.648013 -1.627714 1.418716 30 1 0 -5.142747 -0.453501 2.368231 31 1 0 -2.387705 -2.599845 -0.518473 32 1 0 -7.438732 2.144239 0.158234 33 1 0 -6.204635 -1.603566 -1.000918 34 1 0 3.151411 3.921249 0.829993 35 1 0 2.394061 3.954677 -1.556990 36 1 0 6.431658 -1.541204 -1.880871 37 1 0 0.410988 1.169077 -1.564240 38 1 0 1.523825 -0.234265 -1.507005 39 1 0 4.074788 1.130001 2.026634 40 1 0 1.244308 1.757294 0.782082 41 1 0 4.917044 2.465663 -0.326780 42 1 0 3.032894 1.862238 -1.676643 43 1 0 5.433485 -0.368863 2.637786 44 1 0 7.146489 -2.131167 2.236489 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3269472 0.0455672 0.0432463 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3622.4926394607 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17276139 A.U. after 13 cycles Convg = 0.3728D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007702258 RMS 0.000836140 Step number 35 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.19D-01 RLast= 4.93D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00196 0.00297 0.00380 0.00399 0.00505 Eigenvalues --- 0.00716 0.01072 0.01405 0.01991 0.02385 Eigenvalues --- 0.02524 0.02591 0.02605 0.02636 0.02694 Eigenvalues --- 0.02802 0.02825 0.02860 0.03347 0.03643 Eigenvalues --- 0.04293 0.04399 0.04730 0.05202 0.05242 Eigenvalues --- 0.05371 0.05423 0.05482 0.05565 0.05581 Eigenvalues --- 0.05767 0.05778 0.06063 0.06404 0.06686 Eigenvalues --- 0.06877 0.07563 0.08067 0.08746 0.10747 Eigenvalues --- 0.11628 0.13320 0.13870 0.14468 0.14512 Eigenvalues --- 0.15142 0.15218 0.15327 0.15460 0.15608 Eigenvalues --- 0.15840 0.15919 0.15990 0.16009 0.16054 Eigenvalues --- 0.16207 0.16470 0.17009 0.17265 0.17462 Eigenvalues --- 0.17814 0.18078 0.18797 0.20305 0.21337 Eigenvalues --- 0.21501 0.22001 0.22195 0.22412 0.22511 Eigenvalues --- 0.22606 0.23510 0.23618 0.24092 0.24497 Eigenvalues --- 0.24742 0.25037 0.25323 0.25926 0.28070 Eigenvalues --- 0.28195 0.32562 0.33401 0.33859 0.33956 Eigenvalues --- 0.34241 0.34318 0.34776 0.35428 0.36553 Eigenvalues --- 0.37470 0.38811 0.41492 0.43124 0.44858 Eigenvalues --- 0.47419 0.48494 0.49244 0.50679 0.51325 Eigenvalues --- 0.51526 0.52021 0.54731 0.56724 0.59560 Eigenvalues --- 0.61033 0.62111 0.63853 0.68940 0.76652 Eigenvalues --- 0.77170 0.78465 0.78692 0.91225 0.91422 Eigenvalues --- 0.92821 0.94346 0.95383 0.97146 0.97536 Eigenvalues --- 0.98620 0.99763 0.99864 1.00073 1.01855 Eigenvalues --- 1.142281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.959 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.72410 0.27590 Cosine: 0.959 > 0.500 Length: 1.043 GDIIS step was calculated using 2 of the last 35 vectors. Iteration 1 RMS(Cart)= 0.08675481 RMS(Int)= 0.00387816 Iteration 2 RMS(Cart)= 0.00627671 RMS(Int)= 0.00002521 Iteration 3 RMS(Cart)= 0.00002240 RMS(Int)= 0.00002208 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002208 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.00449 -0.00124 -0.00298 -0.00095 -0.00393 3.00056 R2 3.10208 -0.00430 -0.00018 -0.00725 -0.00743 3.09466 R3 2.99422 0.00029 -0.00027 -0.00085 -0.00112 2.99310 R4 2.82679 -0.00171 -0.00102 0.00822 0.00719 2.83399 R5 3.18299 0.00022 0.00236 0.00220 0.00456 3.18754 R6 3.00062 -0.00008 0.00091 -0.00355 -0.00265 2.99797 R7 3.01544 -0.00145 -0.00189 0.00073 -0.00116 3.01428 R8 2.78290 0.00039 -0.00033 0.00045 0.00013 2.78302 R9 3.11456 -0.00165 -0.00162 0.01588 0.01426 3.12883 R10 3.00348 0.00026 0.00146 -0.00551 -0.00405 2.99943 R11 3.00630 -0.00084 -0.00002 -0.00208 -0.00210 3.00420 R12 2.81395 -0.00099 -0.00083 0.00074 -0.00010 2.81385 R13 2.74578 -0.00003 -0.00032 0.00144 0.00112 2.74690 R14 1.87317 -0.00103 -0.00059 -0.00048 -0.00107 1.87210 R15 1.86022 0.00132 0.00160 -0.00231 -0.00071 1.85951 R16 1.86120 -0.00239 -0.00303 0.01023 0.00720 1.86841 R17 1.83820 -0.00037 -0.00045 0.00073 0.00028 1.83848 R18 2.67562 -0.00017 -0.00033 0.00185 0.00153 2.67714 R19 1.84320 0.00142 0.00002 0.00152 0.00154 1.84474 R20 2.69115 0.00168 0.00165 -0.00180 -0.00014 2.69101 R21 1.83030 0.00073 0.00031 -0.00009 0.00023 1.83053 R22 2.68345 -0.00075 0.00255 -0.00122 0.00132 2.68477 R23 2.69727 0.00034 -0.00126 0.00099 -0.00025 2.69702 R24 2.30878 0.00079 0.00007 -0.00019 -0.00012 2.30866 R25 2.30234 0.00011 0.00016 0.00001 0.00016 2.30250 R26 2.76834 0.00044 -0.00246 0.00087 -0.00159 2.76675 R27 2.65326 -0.00168 -0.00091 0.00169 0.00077 2.65403 R28 2.61502 -0.00016 0.00065 -0.00099 -0.00033 2.61468 R29 2.60785 -0.00078 -0.00052 0.00018 -0.00034 2.60751 R30 2.67308 -0.00024 -0.00028 0.00003 -0.00026 2.67283 R31 1.91753 -0.00038 -0.00024 0.00000 -0.00024 1.91729 R32 2.85708 -0.00000 -0.00014 -0.00009 -0.00022 2.85686 R33 2.06563 0.00009 0.00008 -0.00031 -0.00024 2.06539 R34 2.06619 0.00010 0.00053 -0.00113 -0.00060 2.06559 R35 2.92613 -0.00060 -0.00044 -0.00030 -0.00076 2.92537 R36 2.06740 0.00033 0.00043 -0.00042 0.00001 2.06741 R37 2.90843 -0.00086 -0.00242 0.00373 0.00134 2.90977 R38 2.07697 0.00014 0.00060 -0.00059 0.00001 2.07698 R39 2.92499 0.00052 -0.00041 0.00042 0.00000 2.92499 R40 2.07175 -0.00014 0.00028 -0.00131 -0.00103 2.07072 R41 2.06387 -0.00066 -0.00070 0.00111 0.00042 2.06429 R42 2.75248 -0.00103 -0.00110 0.00100 -0.00010 2.75238 R43 2.54913 0.00005 -0.00001 0.00007 0.00006 2.54918 R44 2.05041 -0.00036 -0.00037 0.00018 -0.00020 2.05022 R45 2.04466 -0.00027 -0.00008 -0.00032 -0.00041 2.04425 A1 1.83349 0.00068 0.00049 0.01845 0.01894 1.85243 A2 1.79242 0.00033 0.00080 -0.00175 -0.00098 1.79143 A3 1.99073 0.00065 0.00044 -0.00240 -0.00193 1.98880 A4 1.83183 -0.00053 0.00137 0.00141 0.00274 1.83458 A5 1.91741 -0.00063 -0.00319 -0.00942 -0.01261 1.90480 A6 2.07622 -0.00040 0.00037 -0.00276 -0.00241 2.07382 A7 1.72152 0.00133 0.00150 0.00381 0.00531 1.72683 A8 1.79339 -0.00204 -0.00379 -0.00322 -0.00702 1.78637 A9 1.96295 0.00019 -0.00032 -0.00218 -0.00251 1.96044 A10 1.79907 0.00023 0.00068 -0.00113 -0.00044 1.79863 A11 2.05278 0.00010 0.00008 0.00204 0.00212 2.05490 A12 2.08344 0.00014 0.00142 0.00068 0.00210 2.08554 A13 1.81503 -0.00029 0.00065 -0.00905 -0.00842 1.80662 A14 1.81773 0.00093 0.00183 0.00254 0.00438 1.82211 A15 1.90074 -0.00042 0.00028 -0.00899 -0.00870 1.89203 A16 1.77382 -0.00139 -0.00366 0.00841 0.00474 1.77856 A17 2.08401 0.00039 0.00054 0.00560 0.00610 2.09011 A18 2.04270 0.00078 0.00053 0.00065 0.00117 2.04386 A19 2.13992 -0.00205 -0.00059 -0.00849 -0.00908 2.13084 A20 2.02120 -0.00770 -0.00538 -0.04175 -0.04713 1.97407 A21 2.09551 0.00087 -0.00039 0.00628 0.00590 2.10141 A22 1.90229 -0.00025 0.00058 -0.00503 -0.00445 1.89784 A23 1.93524 -0.00106 0.00502 -0.01081 -0.00578 1.92946 A24 1.90292 0.00266 0.00451 -0.01325 -0.00875 1.89417 A25 1.93703 0.00019 0.00214 -0.00325 -0.00111 1.93592 A26 1.83778 0.00053 0.00339 -0.00920 -0.00582 1.83196 A27 1.89288 0.00008 0.00003 -0.00028 -0.00025 1.89263 A28 1.93050 -0.00014 -0.00383 0.00035 -0.00334 1.92716 A29 2.07745 0.00052 -0.00024 0.00101 0.00075 2.07820 A30 2.08820 -0.00042 0.00001 -0.00151 -0.00151 2.08669 A31 2.10643 -0.00007 0.00001 -0.00030 -0.00028 2.10615 A32 2.24826 -0.00002 0.00006 -0.00007 -0.00000 2.24826 A33 2.00819 -0.00002 0.00005 -0.00026 -0.00020 2.00799 A34 2.02647 0.00003 -0.00004 0.00008 0.00005 2.02651 A35 1.89800 -0.00050 0.00081 -0.00171 -0.00090 1.89710 A36 1.90893 0.00069 0.00145 0.00150 0.00295 1.91188 A37 1.89669 -0.00023 -0.00160 -0.00142 -0.00302 1.89367 A38 1.92326 -0.00031 -0.00085 0.00103 0.00018 1.92344 A39 1.91528 0.00053 0.00000 0.00227 0.00227 1.91755 A40 1.92129 -0.00017 0.00019 -0.00170 -0.00151 1.91978 A41 1.90394 -0.00034 -0.00158 -0.00009 -0.00168 1.90226 A42 1.87935 0.00024 -0.00111 0.00136 0.00030 1.87965 A43 1.92545 0.00008 0.00050 0.00010 0.00058 1.92603 A44 2.03685 0.00022 0.00125 0.00086 0.00207 2.03891 A45 1.84675 -0.00014 0.00121 -0.00051 0.00071 1.84746 A46 1.87032 -0.00006 -0.00019 -0.00181 -0.00198 1.86835 A47 1.91587 -0.00000 -0.00128 0.00274 0.00144 1.91731 A48 1.84314 0.00015 -0.00186 -0.00184 -0.00359 1.83956 A49 1.92630 -0.00007 0.00319 -0.00386 -0.00071 1.92559 A50 1.96608 -0.00026 -0.00063 0.00279 0.00212 1.96820 A51 1.91608 -0.00016 0.00041 -0.00138 -0.00095 1.91512 A52 1.89523 0.00036 0.00021 0.00140 0.00159 1.89682 A53 1.87648 -0.00050 -0.00512 0.00883 0.00372 1.88020 A54 1.91396 0.00060 0.00211 -0.00358 -0.00144 1.91251 A55 1.94119 -0.00015 0.00027 0.00046 0.00077 1.94196 A56 1.80789 -0.00006 -0.00072 -0.00024 -0.00093 1.80696 A57 1.95696 -0.00005 0.00046 -0.00109 -0.00065 1.95631 A58 1.96123 0.00015 0.00259 -0.00396 -0.00139 1.95984 A59 1.90713 -0.00033 -0.00018 0.00259 0.00234 1.90948 A60 1.95392 0.00052 0.00267 -0.00511 -0.00244 1.95148 A61 1.95084 -0.00011 0.00088 -0.00179 -0.00089 1.94995 A62 1.78986 -0.00019 -0.00242 0.00097 -0.00135 1.78851 A63 1.93343 0.00025 0.00006 0.00042 0.00049 1.93391 A64 1.92249 -0.00014 -0.00127 0.00318 0.00188 1.92437 A65 2.14754 0.00013 0.00042 -0.00065 -0.00023 2.14731 A66 2.14262 -0.00042 -0.00033 0.00063 0.00031 2.14292 A67 1.99292 0.00029 -0.00016 0.00010 -0.00004 1.99288 A68 2.10163 -0.00000 -0.00010 0.00010 -0.00001 2.10163 A69 2.21806 -0.00000 -0.00009 -0.00016 -0.00025 2.21782 A70 1.96348 0.00000 0.00019 0.00005 0.00025 1.96373 A71 2.15797 0.00001 -0.00039 0.00063 0.00025 2.15822 A72 1.99677 0.00014 0.00000 0.00056 0.00055 1.99732 A73 2.12840 -0.00014 0.00039 -0.00121 -0.00083 2.12757 A74 2.09578 -0.00021 -0.00002 -0.00025 -0.00026 2.09552 A75 2.06483 0.00022 0.00063 -0.00056 0.00007 2.06490 A76 2.12251 -0.00001 -0.00059 0.00076 0.00018 2.12268 D1 -1.72765 0.00026 0.05119 -0.01868 0.03252 -1.69514 D2 2.64361 0.00050 0.04923 -0.02575 0.02346 2.66708 D3 0.37290 0.00032 0.04783 -0.01925 0.02859 0.40149 D4 -3.09590 -0.00028 -0.00619 -0.10110 -0.10735 3.07993 D5 -1.21261 0.00014 -0.00461 -0.09572 -0.10031 -1.31292 D6 1.03889 -0.00112 -0.00525 -0.10417 -0.10937 0.92952 D7 2.73335 -0.00016 -0.01228 0.05429 0.04201 2.77536 D8 0.82019 -0.00084 -0.01357 0.03439 0.02082 0.84100 D9 -1.33262 0.00072 -0.01073 0.04764 0.03691 -1.29570 D10 -2.78625 0.00144 -0.00400 -0.01355 -0.01755 -2.80379 D11 -0.94303 0.00159 -0.00372 -0.01439 -0.01812 -0.96115 D12 1.31942 0.00041 -0.00486 -0.01725 -0.02210 1.29732 D13 -2.27160 -0.00082 -0.01229 0.08480 0.07250 -2.19909 D14 2.17308 0.00090 -0.00888 0.08736 0.07847 2.25156 D15 -0.15896 0.00040 -0.01159 0.08580 0.07421 -0.08475 D16 0.87476 -0.00021 -0.03177 0.01482 -0.01695 0.85781 D17 2.65778 0.00069 -0.03107 0.01763 -0.01343 2.64435 D18 -1.31114 0.00118 -0.02908 0.02000 -0.00909 -1.32023 D19 -1.39486 0.00025 0.00722 0.12275 0.12993 -1.26493 D20 3.03673 0.00155 0.01036 0.11582 0.12619 -3.12027 D21 0.84492 0.00029 0.00846 0.11850 0.12700 0.97193 D22 0.93624 -0.00123 -0.00930 -0.14118 -0.15048 0.78576 D23 2.82065 -0.00078 -0.00835 -0.13838 -0.14676 2.67389 D24 -1.18577 -0.00070 -0.01055 -0.12557 -0.13608 -1.32186 D25 -1.75405 -0.00051 0.00580 0.03845 0.04426 -1.70978 D26 2.64683 -0.00002 0.00580 0.04463 0.05041 2.69724 D27 0.34471 0.00010 0.00784 0.02931 0.03714 0.38186 D28 2.72015 -0.00020 -0.00418 -0.02473 -0.02891 2.69124 D29 0.61906 0.00007 -0.00451 -0.02584 -0.03035 0.58871 D30 -1.47883 0.00001 -0.00464 -0.02381 -0.02845 -1.50728 D31 -2.37564 -0.00024 -0.01638 0.02830 0.01189 -2.36375 D32 -0.42120 -0.00028 -0.01883 0.03081 0.01200 -0.40920 D33 1.75890 0.00025 -0.01374 0.02345 0.00972 1.76862 D34 -2.64828 -0.00005 -0.01477 0.05150 0.03677 -2.61151 D35 1.66443 0.00008 -0.01320 0.05162 0.03838 1.70281 D36 -0.50190 -0.00004 -0.01423 0.05265 0.03843 -0.46347 D37 -2.39433 -0.00011 -0.01365 -0.00745 -0.02114 -2.41547 D38 -0.16827 0.00010 -0.01389 -0.00550 -0.01947 -0.18774 D39 1.86736 0.00021 -0.01448 -0.00684 -0.02135 1.84601 D40 2.58676 -0.00019 0.01560 0.00618 0.02179 2.60855 D41 0.46296 0.00004 0.01814 0.00243 0.02059 0.48356 D42 -1.58216 -0.00044 0.01733 0.00376 0.02108 -1.56108 D43 1.19099 0.00000 0.00007 0.00394 0.00402 1.19501 D44 -0.94287 -0.00020 0.00192 0.00157 0.00348 -0.93938 D45 -3.02085 -0.00015 0.00051 0.00372 0.00423 -3.01662 D46 -1.79217 -0.00013 0.00160 0.00964 0.01125 -1.78092 D47 2.35716 -0.00034 0.00346 0.00727 0.01072 2.36788 D48 0.27917 -0.00029 0.00205 0.00943 0.01147 0.29064 D49 0.11601 -0.00006 -0.00043 0.00366 0.00323 0.11924 D50 -3.04085 -0.00013 -0.00412 0.00994 0.00583 -3.03502 D51 3.09747 0.00004 -0.00198 -0.00222 -0.00420 3.09326 D52 -0.05939 -0.00003 -0.00567 0.00407 -0.00160 -0.06099 D53 3.03858 0.00019 0.00132 -0.00681 -0.00549 3.03309 D54 -0.11361 0.00015 0.00214 -0.00963 -0.00749 -0.12111 D55 0.05810 0.00000 0.00290 -0.00113 0.00177 0.05987 D56 -3.09409 -0.00004 0.00372 -0.00395 -0.00023 -3.09433 D57 -3.12345 -0.00001 0.00025 0.00450 0.00474 -3.11871 D58 0.03336 0.00006 0.00391 -0.00176 0.00215 0.03551 D59 -0.00800 0.00003 0.00545 -0.00732 -0.00188 -0.00987 D60 -3.13437 0.00010 0.00910 -0.01358 -0.00447 -3.13884 D61 3.13732 -0.00000 0.00204 -0.00573 -0.00370 3.13363 D62 -0.00129 -0.00004 0.00081 -0.00322 -0.00241 -0.00370 D63 0.02210 -0.00004 -0.00320 0.00619 0.00299 0.02509 D64 -3.11651 -0.00008 -0.00443 0.00870 0.00427 -3.11224 D65 1.26800 -0.00047 -0.00646 -0.03950 -0.04599 1.22200 D66 -2.96672 -0.00046 -0.00999 -0.03826 -0.04821 -3.01494 D67 -0.85241 -0.00028 -0.00985 -0.03558 -0.04543 -0.89784 D68 -2.92298 -0.00013 -0.00469 -0.03810 -0.04284 -2.96582 D69 -0.87452 -0.00011 -0.00822 -0.03687 -0.04505 -0.91957 D70 1.23980 0.00006 -0.00809 -0.03419 -0.04227 1.19752 D71 -0.80456 -0.00020 -0.00500 -0.03808 -0.04312 -0.84768 D72 1.24390 -0.00018 -0.00853 -0.03685 -0.04534 1.19856 D73 -2.92497 -0.00001 -0.00839 -0.03416 -0.04256 -2.96753 D74 1.83440 0.00044 0.00434 0.00501 0.00935 1.84375 D75 -0.19114 -0.00000 0.00442 0.00543 0.00985 -0.18129 D76 -2.30986 -0.00013 0.00151 0.01093 0.01244 -2.29741 D77 -2.30217 0.00034 0.00224 0.00659 0.00883 -2.29334 D78 1.95548 -0.00010 0.00232 0.00702 0.00933 1.96481 D79 -0.16324 -0.00022 -0.00059 0.01252 0.01192 -0.15132 D80 -0.23693 0.00025 0.00443 0.00514 0.00956 -0.22737 D81 -2.26247 -0.00019 0.00451 0.00557 0.01006 -2.25241 D82 1.90200 -0.00031 0.00160 0.01107 0.01265 1.91465 D83 -2.63174 -0.00030 -0.01647 0.00533 -0.01114 -2.64288 D84 -0.55625 0.00005 -0.01474 0.00113 -0.01361 -0.56986 D85 1.49473 -0.00010 -0.01749 0.00553 -0.01195 1.48278 D86 1.56041 -0.00024 -0.01339 0.00160 -0.01178 1.54862 D87 -2.64729 0.00011 -0.01166 -0.00260 -0.01425 -2.66154 D88 -0.59631 -0.00005 -0.01441 0.00180 -0.01259 -0.60890 D89 -0.56575 -0.00012 -0.01364 0.00055 -0.01309 -0.57884 D90 1.50974 0.00023 -0.01191 -0.00366 -0.01556 1.49418 D91 -2.72247 0.00007 -0.01466 0.00074 -0.01390 -2.73636 D92 0.48625 0.00011 0.01084 -0.01094 -0.00010 0.48615 D93 -1.55610 0.00037 0.01123 -0.01219 -0.00096 -1.55706 D94 2.66834 0.00024 0.01299 -0.01462 -0.00164 2.66670 D95 2.48511 -0.00024 0.00551 -0.00248 0.00307 2.48818 D96 0.44276 0.00002 0.00590 -0.00374 0.00221 0.44497 D97 -1.61598 -0.00011 0.00766 -0.00616 0.00153 -1.61445 D98 -1.68223 -0.00025 0.00701 -0.00605 0.00097 -1.68126 D99 2.55861 0.00001 0.00739 -0.00731 0.00010 2.55871 D100 0.49987 -0.00012 0.00915 -0.00973 -0.00058 0.49929 D101 3.13905 -0.00003 -0.00529 0.00886 0.00357 -3.14057 D102 -0.01498 0.00007 -0.00209 0.00476 0.00266 -0.01232 D103 -0.00577 0.00001 -0.00396 0.00615 0.00218 -0.00359 D104 3.12338 0.00012 -0.00076 0.00204 0.00128 3.12466 D105 -0.02242 0.00001 0.00233 -0.00442 -0.00209 -0.02452 D106 3.13203 -0.00010 -0.00098 -0.00017 -0.00116 3.13087 D107 3.13054 0.00005 0.00145 -0.00141 0.00004 3.13059 D108 0.00181 -0.00006 -0.00186 0.00284 0.00098 0.00279 Item Value Threshold Converged? Maximum Force 0.007702 0.002500 NO RMS Force 0.000836 0.001667 YES Maximum Displacement 0.564393 0.010000 NO RMS Displacement 0.088496 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.865652 0.000000 3 P 2.747954 5.151480 0.000000 4 O 1.587829 1.686774 4.089997 0.000000 5 O 1.637622 3.703026 1.655704 2.578441 0.000000 6 O 3.994330 1.586458 6.463394 2.488727 4.910309 7 O 1.583878 4.046214 3.280461 2.476018 2.557939 8 O 3.175300 1.595088 5.542809 2.557457 4.398382 9 O 3.221065 5.161114 1.587232 4.540974 2.547287 10 O 4.066141 6.086207 1.589757 5.134056 2.564726 11 O 8.640525 6.858082 10.789267 7.108206 9.152829 12 O 7.409679 5.470951 9.215951 5.906291 7.584294 13 O 6.689146 4.494785 9.205633 5.148572 7.605151 14 O 1.499681 3.143167 3.076998 2.589117 2.557552 15 O 3.495980 1.472712 5.099614 2.627037 3.724950 16 O 3.087120 5.878595 1.489026 4.550943 2.552529 17 O 8.996806 6.306541 11.323513 7.471850 9.734850 18 O 11.949221 9.491186 14.566585 10.588944 13.091979 19 N 8.977444 6.666573 11.529169 7.461072 9.937426 20 N 10.314918 7.722138 12.836187 8.860814 11.297640 21 C 5.207906 2.638905 7.446322 3.671802 5.841704 22 C 8.018360 5.882688 10.493296 6.469212 8.873685 23 C 6.065835 3.868379 8.368431 4.478203 6.724752 24 C 8.417441 6.263869 10.665279 6.835582 9.011870 25 C 7.370066 5.107318 9.472025 5.794401 7.820211 26 C 9.323092 6.750160 11.797649 7.811262 10.216709 27 C 10.989534 8.555578 13.609037 9.584156 12.099632 28 C 9.631555 7.506978 12.277074 8.187788 10.729681 29 C 10.588865 8.388812 13.265213 9.191220 11.752405 30 H 2.120906 4.867679 2.818426 3.325012 2.612781 31 H 2.700292 2.148140 4.873491 2.621818 3.951024 32 H 4.529795 6.690020 2.139704 5.571656 3.052653 33 H 2.720913 4.507065 2.119960 4.012773 2.563806 34 H 8.366394 6.675247 10.342775 6.859872 8.714096 35 H 8.095582 6.069509 9.763803 6.622645 8.158454 36 H 10.715128 8.014964 13.161303 9.284290 11.644675 37 H 5.151142 2.732049 7.079530 3.690095 5.477141 38 H 5.877455 3.089292 8.121944 4.423188 6.577299 39 H 8.235751 6.395666 10.733738 6.736920 9.137793 40 H 5.665547 3.935181 7.908022 4.112693 6.266009 41 H 9.392448 7.100851 11.613557 7.805191 9.959284 42 H 7.747737 5.238494 9.803334 6.195942 8.176150 43 H 9.484410 7.614998 12.135793 8.077103 10.605318 44 H 11.208346 9.155099 13.921172 9.868093 12.444119 6 7 8 9 10 6 O 0.000000 7 O 4.770217 0.000000 8 O 2.490841 4.258850 0.000000 9 O 6.661083 4.158865 5.251026 0.000000 10 O 7.366604 4.618007 6.727996 2.467306 0.000000 11 O 5.414918 8.805430 7.874603 11.455803 11.299581 12 O 4.389810 7.947248 6.795236 9.776202 9.502204 13 O 2.915132 7.074914 5.080920 9.544208 10.043333 14 O 4.495042 2.654780 2.785100 2.790292 4.508673 15 O 2.619260 4.905578 2.650695 4.956349 5.712489 16 O 7.031993 2.873318 6.107830 2.661276 2.627090 17 O 5.012210 9.712068 6.812510 11.400573 11.996333 18 O 8.215309 12.422952 9.312126 14.504489 15.549963 19 N 5.135645 9.333420 7.029836 11.792777 12.371340 20 N 6.397819 10.894150 7.830705 12.841840 13.690944 21 C 1.453596 6.038368 3.692364 7.646327 8.133647 22 C 4.306048 8.305840 6.498046 10.901714 11.266869 23 C 2.409819 6.581417 4.864026 8.775002 9.039687 24 C 4.786198 8.789686 7.176560 11.143664 11.234758 25 C 3.796556 7.943281 6.197431 9.886406 9.958416 26 C 5.349720 9.892217 7.081076 11.906935 12.586162 27 C 7.202489 11.428099 8.499813 13.634270 14.564829 28 C 5.985214 9.831006 7.667295 12.553076 13.227109 29 C 6.941997 10.836178 8.365792 13.429499 14.265680 30 H 5.708819 0.990675 5.041653 3.840863 4.156013 31 H 3.320408 3.835844 0.984012 4.462956 6.151691 32 H 7.858454 4.788919 7.395566 3.303741 0.972882 33 H 6.020664 3.799293 4.390559 0.988718 3.297265 34 H 5.355937 8.577105 7.845918 11.056813 10.735507 35 H 5.092010 8.732190 7.409581 10.266184 9.940302 36 H 6.805760 11.414250 8.100186 13.068574 13.974536 37 H 2.090546 6.104615 4.071941 7.305531 7.575725 38 H 2.077501 6.810795 3.801443 8.135683 8.840014 39 H 4.816124 8.314971 6.977594 11.256848 11.545967 40 H 2.589780 5.983305 5.045905 8.498775 8.557856 41 H 5.655101 9.833673 7.972787 12.030165 12.142387 42 H 4.050561 8.493900 6.250242 10.061138 10.264526 43 H 6.074873 9.512155 7.803513 12.525495 13.109722 44 H 7.726270 11.347620 9.028584 14.101464 14.983452 11 12 13 14 15 11 O 0.000000 12 O 2.630610 0.000000 13 O 3.232913 3.558698 0.000000 14 O 9.614399 8.352774 7.292908 0.000000 15 O 7.327307 5.465880 5.290420 3.686159 0.000000 16 O 11.182274 9.896266 9.626091 3.506433 6.139514 17 O 4.306501 4.300004 3.055466 9.356242 6.569289 18 O 7.499949 8.567930 6.043805 12.024429 10.146113 19 N 3.581853 4.797960 2.348582 9.463878 7.366602 20 N 5.631296 6.361220 4.177294 10.522746 8.238101 21 C 4.552232 3.227032 2.405812 5.752595 3.009853 22 C 2.395610 3.622491 1.420717 8.688859 6.587199 23 C 3.087653 2.419868 1.427200 6.813614 4.403608 24 C 1.416684 2.462022 2.398317 9.211955 6.678905 25 C 2.423310 1.424020 2.361123 8.142754 5.307154 26 C 4.374458 4.995153 2.984502 9.671000 7.241071 27 C 6.311353 7.430337 4.880336 11.169757 9.238765 28 C 4.437881 6.030981 3.276369 10.075190 8.372640 29 C 5.700429 7.203165 4.418316 10.889838 9.239345 30 H 9.691003 8.770174 8.054340 2.971181 5.573665 31 H 8.704380 7.569463 5.994350 1.939768 3.001923 32 H 11.468514 9.756394 10.418038 5.158155 6.403100 33 H 11.028848 9.452416 8.912587 1.931389 4.461836 34 H 0.976194 1.963483 3.641115 9.410520 7.000664 35 H 3.196365 0.968675 4.290569 8.989220 5.864992 36 H 6.323653 6.756058 4.858085 10.836411 8.388694 37 H 4.872065 2.967146 3.346805 5.773646 2.594018 38 H 5.008131 3.803331 2.576761 6.186778 3.341662 39 H 2.335683 4.160644 2.072809 8.995440 7.233874 40 H 3.005681 2.477822 2.082012 6.613628 4.564527 41 H 2.081782 3.047016 3.226493 10.125296 7.406674 42 H 3.320958 2.091085 2.830214 8.365555 5.251728 43 H 4.266128 6.140658 3.394731 10.027302 8.589087 44 H 6.466389 8.143895 5.264768 11.489556 10.094658 16 17 18 19 20 16 O 0.000000 17 O 12.008694 0.000000 18 O 15.004562 4.570509 0.000000 19 N 11.942160 2.309893 4.063100 0.000000 20 N 13.382606 2.285138 2.286918 2.337566 0.000000 21 C 8.152501 3.898433 7.683395 4.447464 5.638279 22 C 10.884998 2.796845 5.521465 1.464099 3.689655 23 C 8.914403 3.491757 7.231485 3.494448 5.175112 24 C 11.172681 2.898070 6.439548 2.566188 4.404906 25 C 10.119859 2.985433 7.194610 3.477150 4.990748 26 C 12.358022 1.221691 3.592616 1.404453 1.379835 27 C 14.034974 3.620109 1.218432 2.847709 1.414399 28 C 12.557933 3.550738 3.577224 1.383630 2.677494 29 C 13.557174 4.071372 2.396979 2.408948 2.387366 30 H 2.043937 10.671960 13.403332 10.319952 11.878578 31 H 5.398190 7.792831 10.226818 7.981539 8.798574 32 H 2.681117 12.491318 16.072795 12.759431 14.200983 33 H 2.987393 10.766025 13.690376 11.116372 12.100422 34 H 10.793030 4.719281 8.297517 4.361362 6.315423 35 H 10.538606 4.406006 8.807338 5.254729 6.562950 36 H 13.795485 2.473237 2.481815 3.244784 1.014584 37 H 7.922900 4.487529 8.573970 5.309226 6.444345 38 H 8.884060 3.267226 6.971936 4.183204 4.941570 39 H 10.986912 3.839722 5.927328 2.053171 4.389951 40 H 8.344004 4.519866 8.083313 4.197808 6.108450 41 H 12.179840 2.604664 6.061371 2.642574 4.035751 42 H 10.565861 2.366680 6.868511 3.595235 4.591809 43 H 12.301889 4.386828 4.509935 2.081722 3.759647 44 H 14.122150 5.152942 2.704103 3.390425 3.377617 21 22 23 24 25 21 C 0.000000 22 C 3.604333 0.000000 23 C 1.511783 2.338822 0.000000 24 C 3.743270 1.548040 2.407555 0.000000 25 C 2.541314 2.431772 1.539783 1.547840 0.000000 26 C 4.468945 2.472725 3.867224 3.083411 3.618713 27 C 6.640956 4.306000 6.082450 5.264034 6.059031 28 C 5.545696 2.461039 4.594104 3.718966 4.765278 29 C 6.527663 3.724036 5.748966 4.893447 5.883340 30 H 6.950204 9.276191 7.519224 9.719622 8.845531 31 H 4.563829 7.413526 5.727590 8.077079 7.071373 32 H 8.618162 11.589480 9.399394 11.521418 10.298638 33 H 7.085694 10.298131 8.247532 10.644826 9.429136 34 H 4.439443 3.102442 3.091751 1.916802 2.297267 35 H 3.812963 4.246961 3.206728 2.927899 1.959285 36 H 5.974210 4.490108 5.701622 5.022202 5.420240 37 H 1.092960 4.388397 2.149746 4.178977 2.734711 38 H 1.093062 3.690803 2.145565 3.942872 2.856103 39 H 4.342838 1.094028 2.978720 2.141583 3.212353 40 H 2.148317 2.849524 1.099089 2.843037 2.159392 41 H 4.497361 2.207462 3.332481 1.095778 2.209797 42 H 2.639172 2.947256 2.181531 2.181740 1.092374 43 H 5.786031 2.574257 4.696547 3.875035 5.003813 44 H 7.438361 4.585571 6.639206 5.802798 6.855274 26 27 28 29 30 26 C 0.000000 27 C 2.520140 0.000000 28 C 2.422725 2.430988 0.000000 29 C 2.849856 1.456497 1.348970 0.000000 30 H 10.874214 12.415000 10.815121 11.820126 0.000000 31 H 8.061889 9.435594 8.580205 9.274824 4.491314 32 H 13.056157 15.052379 13.592577 14.679054 4.229414 33 H 11.220273 12.850017 11.830881 12.657326 3.653689 34 H 5.000091 7.113083 5.324495 6.585782 9.421068 35 H 5.246766 7.721592 6.546130 7.638695 9.530530 36 H 2.029486 2.071965 3.691808 3.307662 12.387552 37 H 5.241079 7.541777 6.488458 7.490060 6.940745 38 H 3.905043 6.014620 5.303151 6.111886 7.723856 39 H 3.340318 4.719430 2.471746 3.820255 9.270828 40 H 4.799898 6.904639 5.143610 6.390262 6.895250 41 H 2.837347 4.958850 3.796719 4.784336 10.766008 42 H 3.300801 5.819943 4.968544 5.911417 9.393866 43 H 3.363851 3.433980 1.084928 2.131574 10.479615 44 H 3.931509 2.187704 2.126061 1.081772 12.318689 31 32 33 34 35 31 H 0.000000 32 H 6.844567 0.000000 33 H 3.549705 4.106630 0.000000 34 H 8.634118 10.878091 10.701213 0.000000 35 H 8.186623 10.215278 9.976824 2.521622 0.000000 36 H 9.062761 14.532322 12.328292 6.924986 6.841319 37 H 4.826163 8.060175 6.857527 4.543573 3.410358 38 H 4.740108 9.399680 7.510347 5.014631 4.221949 39 H 7.839410 11.795164 10.664681 3.168768 4.870519 40 H 5.801454 8.820248 8.036555 2.867395 3.413175 41 H 8.902370 12.454830 11.525759 2.565122 3.193890 42 H 7.154717 10.685798 9.580706 3.238940 2.182443 43 H 8.667604 13.408865 11.824274 5.183836 6.759920 44 H 9.897684 15.376274 13.307951 7.388321 8.618991 36 37 38 39 40 36 H 0.000000 37 H 6.693582 0.000000 38 H 5.151364 1.790635 0.000000 39 H 5.287499 5.123645 4.586422 0.000000 40 H 6.707297 2.541133 3.050217 3.127861 0.000000 41 H 4.555406 4.878550 4.493156 2.836057 3.893615 42 H 4.833131 2.760583 2.563884 3.912896 3.046061 43 H 4.773426 6.729307 5.733753 2.113649 5.022058 44 H 4.220030 8.431739 7.062897 4.484548 7.192626 41 42 43 44 41 H 0.000000 42 H 2.395288 0.000000 43 H 4.144033 5.420507 0.000000 44 H 5.727699 6.949690 2.489472 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.913671 -0.596002 0.684085 2 15 0 -1.443871 -0.667016 -0.767468 3 15 0 -6.467046 0.166880 0.013605 4 8 0 -2.414654 -0.108248 0.493708 5 8 0 -4.856731 0.551414 -0.005755 6 8 0 -0.022791 -0.295883 -0.167765 7 8 0 -4.136486 -0.430994 2.243506 8 8 0 -1.513500 -2.249096 -0.576468 9 8 0 -6.586178 -0.985602 -1.071245 10 8 0 -7.173385 1.385459 -0.723603 11 8 0 3.789453 3.275996 1.256948 12 8 0 2.088025 3.511021 -0.735541 13 8 0 2.716459 0.289476 0.639613 14 8 0 -4.207881 -1.921877 0.048050 15 8 0 -1.816205 -0.076162 -2.064055 16 8 0 -6.869882 -0.099584 1.422121 17 8 0 4.732404 0.247594 -1.656053 18 8 0 7.772848 -2.884593 -0.301558 19 7 0 5.044839 -0.017097 0.617254 20 7 0 6.251090 -1.295062 -0.924166 21 6 0 0.910596 0.513032 -0.934176 22 6 0 3.958243 0.906192 0.949569 23 6 0 1.833805 1.228182 0.025893 24 6 0 3.981796 2.290663 0.257390 25 6 0 2.747296 2.250234 -0.675446 26 6 0 5.297110 -0.316944 -0.731427 27 6 0 6.961211 -2.043762 0.043151 28 6 0 5.670727 -0.726331 1.627049 29 6 0 6.594335 -1.684375 1.406099 30 1 0 -5.109550 -0.379851 2.422301 31 1 0 -2.446819 -2.544092 -0.475599 32 1 0 -7.531528 2.020666 -0.079595 33 1 0 -5.844829 -1.625027 -0.933045 34 1 0 3.140625 3.898057 0.876136 35 1 0 2.389300 3.976774 -1.529669 36 1 0 6.445497 -1.520322 -1.894138 37 1 0 0.357165 1.237993 -1.536429 38 1 0 1.490009 -0.147930 -1.583942 39 1 0 4.036328 1.084467 2.026145 40 1 0 1.241632 1.751355 0.789842 41 1 0 4.913709 2.460075 -0.293579 42 1 0 3.034798 1.896581 -1.668197 43 1 0 5.367833 -0.442214 2.629347 44 1 0 7.070472 -2.212035 2.221636 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3272516 0.0459112 0.0436042 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3632.1722087970 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17285306 A.U. after 12 cycles Convg = 0.5854D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006798079 RMS 0.000954166 Step number 36 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.50D-01 RLast= 4.59D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00186 0.00305 0.00385 0.00390 0.00569 Eigenvalues --- 0.00994 0.01080 0.01383 0.01941 0.02348 Eigenvalues --- 0.02516 0.02603 0.02606 0.02635 0.02692 Eigenvalues --- 0.02804 0.02828 0.02859 0.03344 0.03643 Eigenvalues --- 0.04242 0.04364 0.04736 0.05238 0.05286 Eigenvalues --- 0.05377 0.05447 0.05480 0.05581 0.05640 Eigenvalues --- 0.05767 0.05793 0.06071 0.06397 0.06683 Eigenvalues --- 0.06876 0.07575 0.08071 0.08763 0.10731 Eigenvalues --- 0.11628 0.13295 0.13841 0.14395 0.14626 Eigenvalues --- 0.15102 0.15188 0.15298 0.15583 0.15749 Eigenvalues --- 0.15900 0.15943 0.16001 0.16014 0.16065 Eigenvalues --- 0.16223 0.16694 0.16994 0.17305 0.17473 Eigenvalues --- 0.17824 0.18099 0.18803 0.20292 0.21471 Eigenvalues --- 0.21517 0.21989 0.22200 0.22412 0.22486 Eigenvalues --- 0.22879 0.23548 0.24113 0.24323 0.24737 Eigenvalues --- 0.25034 0.25206 0.25769 0.27355 0.28086 Eigenvalues --- 0.28448 0.32604 0.33430 0.33863 0.33990 Eigenvalues --- 0.34246 0.34327 0.34802 0.35473 0.36453 Eigenvalues --- 0.37457 0.38791 0.41541 0.43400 0.44841 Eigenvalues --- 0.47336 0.48494 0.49246 0.50642 0.51328 Eigenvalues --- 0.51523 0.52054 0.54798 0.56972 0.59564 Eigenvalues --- 0.61033 0.62094 0.63863 0.69364 0.76659 Eigenvalues --- 0.77222 0.78486 0.78635 0.91286 0.92015 Eigenvalues --- 0.92829 0.94331 0.95388 0.97099 0.97715 Eigenvalues --- 0.98940 0.99722 0.99867 1.00308 1.02004 Eigenvalues --- 1.137981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.51617 0.42837 -0.54906 0.10623 0.49829 Cosine: 0.951 > 0.670 Length: 1.901 GDIIS step was calculated using 5 of the last 36 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.922 Iteration 1 RMS(Cart)= 0.12500556 RMS(Int)= 0.00506050 Iteration 2 RMS(Cart)= 0.00978381 RMS(Int)= 0.00004713 Iteration 3 RMS(Cart)= 0.00006773 RMS(Int)= 0.00003938 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003938 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.00056 -0.00102 0.00410 -0.00061 0.00349 3.00405 R2 3.09466 -0.00242 0.00457 -0.00225 0.00232 3.09697 R3 2.99310 0.00055 0.00010 0.00001 0.00011 2.99320 R4 2.83399 -0.00086 -0.00808 0.00015 -0.00793 2.82606 R5 3.18754 0.00223 -0.00508 -0.00077 -0.00586 3.18169 R6 2.99797 -0.00018 0.00173 -0.00098 0.00075 2.99872 R7 3.01428 -0.00124 -0.00011 -0.00062 -0.00074 3.01354 R8 2.78302 0.00005 0.00040 0.00024 0.00065 2.78367 R9 3.12883 0.00358 -0.01686 0.00323 -0.01363 3.11520 R10 2.99943 -0.00106 0.00285 -0.00119 0.00165 3.00109 R11 3.00420 0.00073 0.00099 -0.00081 0.00018 3.00438 R12 2.81385 -0.00158 -0.00009 -0.00056 -0.00065 2.81320 R13 2.74690 -0.00028 -0.00195 -0.00006 -0.00201 2.74489 R14 1.87210 -0.00143 0.00036 -0.00049 -0.00013 1.87198 R15 1.85951 0.00191 0.00171 0.00054 0.00225 1.86177 R16 1.86841 -0.00004 -0.00852 0.00045 -0.00807 1.86034 R17 1.83848 -0.00026 -0.00079 -0.00003 -0.00082 1.83766 R18 2.67714 -0.00047 -0.00165 -0.00015 -0.00181 2.67534 R19 1.84474 0.00093 0.00117 -0.00005 0.00112 1.84586 R20 2.69101 0.00195 0.00331 0.00044 0.00375 2.69476 R21 1.83053 0.00042 0.00088 -0.00012 0.00076 1.83129 R22 2.68477 -0.00063 -0.00474 -0.00082 -0.00555 2.67921 R23 2.69702 -0.00016 0.00255 0.00019 0.00271 2.69973 R24 2.30866 0.00087 0.00146 0.00003 0.00148 2.31015 R25 2.30250 -0.00005 0.00013 -0.00004 0.00009 2.30260 R26 2.76675 0.00021 0.00452 0.00103 0.00555 2.77230 R27 2.65403 -0.00185 -0.00442 -0.00015 -0.00458 2.64945 R28 2.61468 0.00008 -0.00049 0.00000 -0.00049 2.61419 R29 2.60751 -0.00070 -0.00090 0.00008 -0.00083 2.60668 R30 2.67283 -0.00009 -0.00022 -0.00018 -0.00040 2.67243 R31 1.91729 -0.00026 -0.00041 -0.00004 -0.00045 1.91684 R32 2.85686 -0.00034 0.00068 0.00018 0.00086 2.85772 R33 2.06539 0.00014 0.00071 0.00005 0.00076 2.06616 R34 2.06559 0.00029 0.00040 -0.00003 0.00038 2.06596 R35 2.92537 -0.00036 -0.00156 -0.00040 -0.00192 2.92346 R36 2.06741 0.00039 0.00037 0.00028 0.00065 2.06806 R37 2.90977 -0.00119 -0.00231 -0.00025 -0.00260 2.90717 R38 2.07698 0.00026 -0.00011 -0.00019 -0.00030 2.07668 R39 2.92499 0.00068 0.00097 0.00000 0.00099 2.92599 R40 2.07072 0.00003 -0.00013 0.00106 0.00093 2.07165 R41 2.06429 -0.00072 -0.00147 -0.00042 -0.00189 2.06240 R42 2.75238 -0.00092 -0.00149 -0.00002 -0.00150 2.75088 R43 2.54918 -0.00000 0.00031 0.00003 0.00035 2.54953 R44 2.05022 -0.00029 -0.00050 -0.00005 -0.00055 2.04966 R45 2.04425 -0.00012 -0.00028 -0.00004 -0.00032 2.04393 A1 1.85243 -0.00076 -0.01847 -0.00078 -0.01925 1.83318 A2 1.79143 0.00111 0.00056 0.00031 0.00090 1.79234 A3 1.98880 -0.00076 0.00404 -0.00164 0.00238 1.99119 A4 1.83458 -0.00106 -0.00326 0.00066 -0.00258 1.83200 A5 1.90480 0.00240 0.01346 0.00220 0.01565 1.92045 A6 2.07382 -0.00107 -0.00004 -0.00075 -0.00078 2.07304 A7 1.72683 0.00068 -0.00279 0.00240 -0.00039 1.72644 A8 1.78637 0.00016 0.00398 -0.00168 0.00230 1.78868 A9 1.96044 -0.00056 0.00201 -0.00107 0.00095 1.96139 A10 1.79863 -0.00065 0.00309 -0.00246 0.00063 1.79926 A11 2.05490 0.00015 -0.00202 0.00136 -0.00067 2.05423 A12 2.08554 0.00030 -0.00347 0.00128 -0.00219 2.08336 A13 1.80662 0.00508 0.01222 0.00464 0.01686 1.82348 A14 1.82211 -0.00190 -0.00539 -0.00195 -0.00737 1.81475 A15 1.89203 -0.00169 0.01126 -0.00230 0.00894 1.90098 A16 1.77856 -0.00188 -0.00999 -0.00245 -0.01236 1.76620 A17 2.09011 0.00029 -0.00907 0.00316 -0.00580 2.08432 A18 2.04386 0.00042 0.00152 -0.00098 0.00068 2.04454 A19 2.13084 0.00197 0.01012 -0.00145 0.00867 2.13950 A20 1.97407 0.00680 0.04740 0.00440 0.05180 2.02587 A21 2.10141 -0.00030 -0.00425 0.00226 -0.00199 2.09942 A22 1.89784 0.00004 0.00707 -0.00027 0.00680 1.90464 A23 1.92946 0.00064 0.00140 -0.00205 -0.00066 1.92880 A24 1.89417 0.00289 0.02119 0.00824 0.02943 1.92360 A25 1.93592 0.00071 0.00280 0.00039 0.00319 1.93911 A26 1.83196 0.00181 0.00278 0.00371 0.00649 1.83846 A27 1.89263 0.00048 -0.00094 0.00133 0.00039 1.89302 A28 1.92716 -0.00031 0.00638 -0.00012 0.00602 1.93318 A29 2.07820 -0.00032 0.00178 0.00021 0.00204 2.08024 A30 2.08669 0.00022 0.00050 0.00033 0.00087 2.08756 A31 2.10615 0.00012 0.00030 -0.00015 0.00013 2.10628 A32 2.24826 -0.00005 -0.00072 0.00014 -0.00058 2.24768 A33 2.00799 0.00001 0.00030 -0.00016 0.00020 2.00819 A34 2.02651 0.00004 0.00051 -0.00005 0.00051 2.02703 A35 1.89710 0.00008 -0.00096 -0.00001 -0.00096 1.89613 A36 1.91188 0.00039 -0.00147 0.00255 0.00108 1.91296 A37 1.89367 -0.00039 0.00315 -0.00191 0.00125 1.89492 A38 1.92344 -0.00057 -0.00257 -0.00024 -0.00280 1.92064 A39 1.91755 0.00053 0.00188 -0.00004 0.00184 1.91939 A40 1.91978 -0.00004 0.00002 -0.00036 -0.00034 1.91944 A41 1.90226 -0.00033 0.00222 0.00209 0.00433 1.90658 A42 1.87965 0.00037 0.00233 -0.00009 0.00217 1.88182 A43 1.92603 0.00005 -0.00188 0.00045 -0.00139 1.92464 A44 2.03891 -0.00025 -0.00229 -0.00137 -0.00359 2.03532 A45 1.84746 0.00009 -0.00359 -0.00077 -0.00437 1.84308 A46 1.86835 0.00008 0.00299 -0.00029 0.00266 1.87101 A47 1.91731 -0.00037 -0.00016 -0.00007 -0.00021 1.91710 A48 1.83956 0.00045 0.00778 -0.00088 0.00673 1.84629 A49 1.92559 0.00013 -0.00359 0.00001 -0.00350 1.92210 A50 1.96820 -0.00046 -0.00391 0.00019 -0.00364 1.96456 A51 1.91512 0.00016 -0.00203 0.00053 -0.00155 1.91358 A52 1.89682 0.00010 0.00214 0.00017 0.00235 1.89917 A53 1.88020 -0.00062 -0.00134 -0.00288 -0.00424 1.87595 A54 1.91251 0.00102 0.00272 0.00065 0.00335 1.91586 A55 1.94196 -0.00038 -0.00261 0.00164 -0.00093 1.94103 A56 1.80696 -0.00035 0.00117 -0.00017 0.00097 1.80793 A57 1.95631 0.00010 -0.00213 0.00001 -0.00205 1.95425 A58 1.95984 0.00023 0.00234 0.00048 0.00283 1.96267 A59 1.90948 -0.00051 -0.00481 0.00189 -0.00282 1.90666 A60 1.95148 0.00071 0.00103 0.00011 0.00114 1.95262 A61 1.94995 0.00003 -0.00133 0.00092 -0.00044 1.94951 A62 1.78851 -0.00014 0.00400 -0.00031 0.00354 1.79205 A63 1.93391 0.00027 0.00230 -0.00105 0.00123 1.93515 A64 1.92437 -0.00037 -0.00074 -0.00166 -0.00235 1.92202 A65 2.14731 -0.00000 -0.00015 0.00051 0.00039 2.14770 A66 2.14292 -0.00023 -0.00119 -0.00057 -0.00173 2.14119 A67 1.99288 0.00023 0.00131 0.00005 0.00131 1.99419 A68 2.10163 -0.00004 -0.00000 0.00002 0.00002 2.10165 A69 2.21782 0.00002 -0.00001 0.00007 0.00005 2.21787 A70 1.96373 0.00002 0.00002 -0.00006 -0.00006 1.96367 A71 2.15822 -0.00015 -0.00026 0.00025 -0.00003 2.15819 A72 1.99732 0.00014 0.00060 0.00003 0.00064 1.99796 A73 2.12757 0.00001 -0.00032 -0.00028 -0.00059 2.12699 A74 2.09552 -0.00017 -0.00021 -0.00011 -0.00032 2.09521 A75 2.06490 0.00021 0.00076 -0.00002 0.00075 2.06565 A76 2.12268 -0.00004 -0.00054 0.00012 -0.00041 2.12227 D1 -1.69514 -0.00096 -0.03502 -0.02769 -0.06273 -1.75787 D2 2.66708 0.00004 -0.02546 -0.02827 -0.05373 2.61335 D3 0.40149 0.00106 -0.02857 -0.02646 -0.05501 0.34649 D4 3.07993 0.00163 0.12737 -0.00175 0.12565 -3.07760 D5 -1.31292 0.00214 0.11994 -0.00145 0.11847 -1.19445 D6 0.92952 0.00163 0.12621 -0.00057 0.12563 1.05515 D7 2.77536 -0.00010 -0.05439 0.01374 -0.04065 2.73471 D8 0.84100 0.00068 -0.03339 0.01425 -0.01914 0.82186 D9 -1.29570 -0.00091 -0.04853 0.01129 -0.03724 -1.33294 D10 -2.80379 0.00076 0.03137 0.02264 0.05401 -2.74978 D11 -0.96115 0.00030 0.03474 0.02034 0.05509 -0.90606 D12 1.29732 0.00044 0.03451 0.02008 0.05459 1.35191 D13 -2.19909 0.00018 -0.08521 0.00682 -0.07838 -2.27748 D14 2.25156 -0.00004 -0.08930 0.00846 -0.08084 2.17072 D15 -0.08475 0.00004 -0.08571 0.00789 -0.07782 -0.16257 D16 0.85781 0.00044 0.02008 0.01259 0.03266 0.89047 D17 2.64435 0.00103 0.01910 0.01399 0.03308 2.67743 D18 -1.32023 0.00086 0.01634 0.01457 0.03092 -1.28932 D19 -1.26493 -0.00220 -0.14297 -0.00255 -0.14545 -1.41038 D20 -3.12027 -0.00126 -0.13441 -0.00083 -0.13525 3.02767 D21 0.97193 0.00031 -0.13932 0.00277 -0.13661 0.83532 D22 0.78576 0.00151 0.16493 -0.02532 0.13963 0.92539 D23 2.67389 0.00040 0.15933 -0.02681 0.13266 2.80655 D24 -1.32186 -0.00057 0.14596 -0.02802 0.11779 -1.20407 D25 -1.70978 0.00225 -0.05711 -0.00320 -0.06031 -1.77009 D26 2.69724 -0.00201 -0.06536 -0.00678 -0.07213 2.62511 D27 0.38186 -0.00105 -0.04586 -0.00814 -0.05400 0.32785 D28 2.69124 -0.00044 0.03007 -0.00126 0.02882 2.72006 D29 0.58871 -0.00003 0.03467 -0.00250 0.03218 0.62089 D30 -1.50728 0.00002 0.03362 -0.00242 0.03119 -1.47609 D31 -2.36375 -0.00048 0.00539 -0.02723 -0.02183 -2.38559 D32 -0.40920 -0.00071 0.00736 -0.02859 -0.02125 -0.43045 D33 1.76862 0.00006 0.01049 -0.02635 -0.01584 1.75277 D34 -2.61151 -0.00028 -0.02052 0.01367 -0.00689 -2.61841 D35 1.70281 -0.00020 -0.02310 0.01288 -0.01016 1.69265 D36 -0.46347 -0.00027 -0.02187 0.01429 -0.00760 -0.47108 D37 -2.41547 0.00046 0.04360 -0.00207 0.04159 -2.37388 D38 -0.18774 0.00017 0.04380 -0.00245 0.04148 -0.14627 D39 1.84601 0.00051 0.04769 -0.00260 0.04515 1.89116 D40 2.60855 -0.00046 -0.04837 0.00268 -0.04569 2.56285 D41 0.48356 0.00003 -0.04819 0.00301 -0.04523 0.43832 D42 -1.56108 -0.00041 -0.05331 0.00330 -0.05000 -1.61108 D43 1.19501 -0.00006 -0.00571 -0.00360 -0.00933 1.18567 D44 -0.93938 -0.00010 -0.00897 -0.00419 -0.01314 -0.95252 D45 -3.01662 -0.00012 -0.00874 -0.00242 -0.01116 -3.02778 D46 -1.78092 -0.00024 -0.02522 -0.00621 -0.03146 -1.81237 D47 2.36788 -0.00028 -0.02848 -0.00680 -0.03526 2.33262 D48 0.29064 -0.00030 -0.02825 -0.00504 -0.03328 0.25736 D49 0.11924 -0.00004 -0.00991 -0.00006 -0.00997 0.10926 D50 -3.03502 -0.00027 -0.01181 -0.00057 -0.01237 -3.04739 D51 3.09326 0.00015 0.00984 0.00263 0.01247 3.10573 D52 -0.06099 -0.00009 0.00794 0.00212 0.01007 -0.05092 D53 3.03309 0.00015 0.01322 0.00083 0.01405 3.04713 D54 -0.12111 0.00016 0.01523 0.00101 0.01624 -0.10487 D55 0.05987 0.00001 -0.00673 -0.00186 -0.00860 0.05127 D56 -3.09433 0.00002 -0.00472 -0.00168 -0.00641 -3.10073 D57 -3.11871 -0.00011 -0.00842 0.00075 -0.00768 -3.12638 D58 0.03551 0.00013 -0.00655 0.00125 -0.00530 0.03021 D59 -0.00987 -0.00002 0.00026 -0.00197 -0.00171 -0.01158 D60 -3.13884 0.00021 0.00214 -0.00147 0.00067 -3.13818 D61 3.13363 0.00002 0.00164 0.00208 0.00371 3.13734 D62 -0.00370 -0.00008 0.00299 -0.00443 -0.00145 -0.00515 D63 0.02509 -0.00007 -0.00713 0.00482 -0.00231 0.02278 D64 -3.11224 -0.00017 -0.00577 -0.00169 -0.00746 -3.11970 D65 1.22200 -0.00010 0.00744 -0.01925 -0.01173 1.21027 D66 -3.01494 -0.00007 0.01461 -0.02028 -0.00573 -3.02066 D67 -0.89784 -0.00014 0.01330 -0.01956 -0.00627 -0.90411 D68 -2.96582 0.00008 0.00351 -0.01627 -0.01270 -2.97851 D69 -0.91957 0.00012 0.01068 -0.01730 -0.00669 -0.92626 D70 1.19752 0.00005 0.00936 -0.01659 -0.00724 1.19029 D71 -0.84768 0.00001 0.00309 -0.01690 -0.01374 -0.86143 D72 1.19856 0.00005 0.01025 -0.01793 -0.00774 1.19082 D73 -2.96753 -0.00002 0.00894 -0.01721 -0.00828 -2.97581 D74 1.84375 0.00074 -0.01762 0.00026 -0.01736 1.82639 D75 -0.18129 0.00001 -0.02065 0.00082 -0.01980 -0.20110 D76 -2.29741 -0.00010 -0.02306 0.00035 -0.02273 -2.32014 D77 -2.29334 0.00042 -0.01441 0.00199 -0.01242 -2.30576 D78 1.96481 -0.00030 -0.01745 0.00255 -0.01487 1.94994 D79 -0.15132 -0.00042 -0.01985 0.00207 -0.01779 -0.16910 D80 -0.22737 0.00044 -0.01824 -0.00007 -0.01828 -0.24565 D81 -2.25241 -0.00028 -0.02127 0.00049 -0.02073 -2.27314 D82 1.91465 -0.00039 -0.02368 0.00002 -0.02365 1.89100 D83 -2.64288 -0.00054 0.03196 -0.00303 0.02893 -2.61396 D84 -0.56986 -0.00003 0.03308 -0.00223 0.03083 -0.53903 D85 1.48278 -0.00042 0.03541 -0.00480 0.03059 1.51337 D86 1.54862 -0.00013 0.02940 -0.00249 0.02691 1.57553 D87 -2.66154 0.00038 0.03053 -0.00169 0.02881 -2.63273 D88 -0.60890 0.00000 0.03286 -0.00425 0.02858 -0.58033 D89 -0.57884 -0.00010 0.03305 -0.00341 0.02962 -0.54922 D90 1.49418 0.00041 0.03417 -0.00260 0.03152 1.52571 D91 -2.73636 0.00003 0.03650 -0.00517 0.03129 -2.70507 D92 0.48615 0.00004 -0.01029 0.00615 -0.00416 0.48200 D93 -1.55706 0.00040 -0.00741 0.00406 -0.00338 -1.56044 D94 2.66670 0.00033 -0.01184 0.00619 -0.00565 2.66106 D95 2.48818 -0.00041 -0.01007 0.00304 -0.00709 2.48109 D96 0.44497 -0.00005 -0.00719 0.00096 -0.00631 0.43866 D97 -1.61445 -0.00012 -0.01162 0.00309 -0.00858 -1.62303 D98 -1.68126 -0.00039 -0.01065 0.00321 -0.00745 -1.68871 D99 2.55871 -0.00003 -0.00777 0.00112 -0.00667 2.55203 D100 0.49929 -0.00010 -0.01220 0.00325 -0.00894 0.49035 D101 -3.14057 -0.00010 0.00076 -0.00259 -0.00183 3.14078 D102 -0.01232 0.00002 0.00360 -0.00322 0.00037 -0.01195 D103 -0.00359 0.00001 -0.00070 0.00444 0.00374 0.00015 D104 3.12466 0.00013 0.00214 0.00381 0.00594 3.13061 D105 -0.02452 0.00003 0.00279 -0.00173 0.00106 -0.02346 D106 3.13087 -0.00009 -0.00014 -0.00108 -0.00122 3.12964 D107 3.13059 0.00003 0.00063 -0.00192 -0.00129 3.12929 D108 0.00279 -0.00009 -0.00230 -0.00127 -0.00358 -0.00079 Item Value Threshold Converged? Maximum Force 0.006798 0.002500 NO RMS Force 0.000954 0.001667 YES Maximum Displacement 0.677752 0.010000 NO RMS Displacement 0.127361 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.871351 0.000000 3 P 2.788945 5.241670 0.000000 4 O 1.589675 1.683676 4.097756 0.000000 5 O 1.638848 3.726669 1.648492 2.562105 0.000000 6 O 3.986687 1.586855 6.507508 2.486202 4.920590 7 O 1.583934 4.034589 3.248854 2.478400 2.556442 8 O 3.156861 1.594697 5.648286 2.557065 4.400695 9 O 3.384991 5.436771 1.588107 4.706926 2.559025 10 O 4.078947 6.161460 1.589850 5.087622 2.551709 11 O 8.755312 6.888667 10.900850 7.210647 9.300117 12 O 7.540166 5.497370 9.372736 6.006526 7.761490 13 O 6.673123 4.485610 9.222173 5.152220 7.620568 14 O 1.495486 3.144024 3.222508 2.589209 2.569336 15 O 3.531438 1.473053 5.250283 2.625493 3.794193 16 O 3.082079 5.895731 1.488681 4.514823 2.554407 17 O 8.887227 6.176636 11.310421 7.386087 9.696341 18 O 11.817555 9.407172 14.524815 10.518556 13.023415 19 N 8.931307 6.617924 11.534147 7.445500 9.939342 20 N 10.188915 7.615341 12.803712 8.780726 11.239169 21 C 5.239018 2.636844 7.543460 3.702390 5.913981 22 C 8.029884 5.872947 10.531480 6.497816 8.921450 23 C 6.110670 3.873088 8.439574 4.523936 6.798854 24 C 8.480338 6.265235 10.757254 6.897248 9.118965 25 C 7.440930 5.109100 9.585309 5.855557 7.938835 26 C 9.224894 6.650694 11.782685 7.746391 10.182507 27 C 10.879148 8.480625 13.579105 9.527421 12.048760 28 C 9.604553 7.494426 12.287520 8.199669 10.741127 29 C 10.530290 8.361182 13.259076 9.181519 11.738566 30 H 2.125660 4.865485 2.764530 3.323358 2.608054 31 H 2.694629 2.148195 4.994356 2.636892 3.950781 32 H 4.526851 6.732754 2.141624 5.499773 3.069789 33 H 2.999411 4.931435 2.138138 4.340149 2.665445 34 H 8.533872 6.737946 10.503509 7.003045 8.914318 35 H 8.231838 6.094482 9.946994 6.723087 8.353822 36 H 10.559655 7.880253 13.116465 9.177149 11.564621 37 H 5.229240 2.739608 7.227019 3.749678 5.602918 38 H 5.874836 3.073825 8.222287 4.429107 6.633485 39 H 8.285151 6.420379 10.783620 6.803274 9.211284 40 H 5.738155 3.949639 7.962013 4.178867 6.343506 41 H 9.444917 7.090191 11.713225 7.857511 10.067640 42 H 7.791620 5.220736 9.920359 6.232907 8.280572 43 H 9.502456 7.641530 12.165565 8.129751 10.647846 44 H 11.165711 9.150689 13.920457 9.877459 12.439052 6 7 8 9 10 6 O 0.000000 7 O 4.733601 0.000000 8 O 2.491468 4.220421 0.000000 9 O 6.905381 4.242066 5.579544 0.000000 10 O 7.372187 4.533174 6.837838 2.455637 0.000000 11 O 5.427919 8.927002 7.878209 11.711250 11.324426 12 O 4.396677 8.089563 6.792533 10.039983 9.600506 13 O 2.907550 7.021559 5.047396 9.767264 10.008347 14 O 4.483566 2.650646 2.762979 3.108500 4.659618 15 O 2.619363 4.929367 2.648955 5.251472 5.879672 16 O 6.997082 2.797924 6.122144 2.657266 2.627423 17 O 4.912900 9.584629 6.607310 11.562599 11.992187 18 O 8.174231 12.245382 9.151037 14.687551 15.518882 19 N 5.103055 9.257425 6.929308 12.000927 12.342252 20 N 6.330292 10.734333 7.643454 13.014068 13.667647 21 C 1.452532 6.050428 3.656673 7.913770 8.206570 22 C 4.298311 8.293954 6.453261 11.131769 11.248209 23 C 2.408504 6.611546 4.846598 9.016835 9.054422 24 C 4.782861 8.847303 7.138717 11.393130 11.270043 25 C 3.792480 8.010794 6.161493 10.142928 10.027896 26 C 5.278984 9.766572 6.910135 12.086685 12.567516 27 C 7.164048 11.275116 8.353657 13.825753 14.533299 28 C 5.988239 9.765430 7.612576 12.784452 13.192653 29 C 6.938392 10.733014 8.287246 13.652701 14.230313 30 H 5.677146 0.990607 5.017796 3.867983 4.057159 31 H 3.328342 3.829015 0.985204 4.794778 6.281092 32 H 7.819650 4.675778 7.460475 3.280704 0.972449 33 H 6.429251 3.977560 4.842420 0.984449 3.318288 34 H 5.394894 8.760193 7.884445 11.340535 10.805007 35 H 5.100056 8.882381 7.398205 10.541707 10.083245 36 H 6.719565 11.227780 7.873764 13.220305 13.957745 37 H 2.090697 6.176539 4.045723 7.585888 7.705009 38 H 2.077634 6.780623 3.728423 8.418818 8.945786 39 H 4.836415 8.342507 6.977246 11.501697 11.517066 40 H 2.589754 6.055183 5.060668 8.712757 8.520922 41 H 5.645268 9.881370 7.911202 12.282879 12.201038 42 H 4.038366 8.531420 6.182788 10.320690 10.365797 43 H 6.107525 9.492786 7.804142 12.778789 13.071881 44 H 7.742595 11.255769 8.982521 14.339997 14.945162 11 12 13 14 15 11 O 0.000000 12 O 2.635943 0.000000 13 O 3.218207 3.556202 0.000000 14 O 9.684771 8.434094 7.257270 0.000000 15 O 7.344710 5.478501 5.289861 3.712938 0.000000 16 O 11.249977 10.021276 9.551609 3.581893 6.225660 17 O 4.321842 4.293609 3.047495 9.184033 6.455762 18 O 7.492740 8.558533 6.063422 11.834731 10.081083 19 N 3.582402 4.794783 2.352239 9.373973 7.327312 20 N 5.633127 6.352708 4.186304 10.335778 8.150712 21 C 4.560238 3.237505 2.407170 5.752289 3.011728 22 C 2.390316 3.622724 1.417779 8.665051 6.578931 23 C 3.094964 2.417905 1.428634 6.828337 4.401567 24 C 1.415729 2.465029 2.397050 9.227668 6.675338 25 C 2.425838 1.426007 2.367149 8.166918 5.303430 26 C 4.380940 4.989146 2.985420 9.516374 7.158570 27 C 6.305067 7.422302 4.898025 11.005659 9.180936 28 C 4.424693 6.027520 3.295616 10.012547 8.365700 29 C 5.686937 7.197657 4.441449 10.791088 9.221683 30 H 9.814379 8.920656 8.000735 2.987433 5.611223 31 H 8.737885 7.589943 5.973631 1.921925 2.988199 32 H 11.460621 9.846530 10.327200 5.281944 6.553927 33 H 11.465296 9.882631 9.305078 2.343165 4.878738 34 H 0.976787 1.978615 3.644126 9.531377 7.045062 35 H 3.193655 0.969078 4.295194 9.070991 5.879347 36 H 6.327854 6.745464 4.864828 10.611379 8.275508 37 H 4.888064 2.982491 3.348241 5.810607 2.594177 38 H 5.001335 3.813603 2.585056 6.146912 3.350370 39 H 2.334380 4.171321 2.069542 9.014862 7.253625 40 H 3.037797 2.467486 2.080662 6.662232 4.554274 41 H 2.080681 3.055349 3.231410 10.122276 7.395021 42 H 3.319557 2.091745 2.851740 8.357234 5.234637 43 H 4.246403 6.140015 3.415726 10.019471 8.613694 44 H 6.446492 8.138132 5.292166 11.413222 10.097377 16 17 18 19 20 16 O 0.000000 17 O 11.899672 0.000000 18 O 14.830328 4.569617 0.000000 19 N 11.848019 2.308638 4.062298 0.000000 20 N 13.233275 2.284347 2.286784 2.336149 0.000000 21 C 8.175586 3.801691 7.638312 4.411339 5.572388 22 C 10.840257 2.798813 5.524952 1.467037 3.692420 23 C 8.920046 3.448216 7.225488 3.487454 5.154916 24 C 11.202065 2.912385 6.431327 2.564953 4.404151 25 C 10.175960 2.969949 7.182783 3.470046 4.977299 26 C 12.238433 1.222476 3.591878 1.402030 1.379395 27 C 13.880397 3.619349 1.218482 2.846899 1.414189 28 C 12.461225 3.549742 3.576658 1.383372 2.676234 29 C 13.431891 4.070666 2.396330 2.408862 2.386480 30 H 1.951881 10.551291 13.222562 10.244171 11.720505 31 H 5.440950 7.587655 10.052402 7.890928 8.604466 32 H 2.676232 12.454557 15.980093 12.676821 14.128434 33 H 2.957888 11.060517 13.991330 11.479830 12.399147 34 H 10.924256 4.735499 8.292335 4.367159 6.318691 35 H 10.691248 4.409861 8.794763 5.250598 6.556104 36 H 13.631817 2.471626 2.482017 3.242812 1.014347 37 H 8.013668 4.391442 8.522456 5.275356 6.375333 38 H 8.891974 3.145890 6.905412 4.127158 4.852448 39 H 10.958621 3.842064 5.923186 2.052652 4.387832 40 H 8.353715 4.490286 8.098462 4.215080 6.106483 41 H 12.212743 2.643213 6.043966 2.638203 4.036701 42 H 10.616510 2.348682 6.852587 3.586309 4.574962 43 H 12.231221 4.385961 4.508857 2.081681 3.758130 44 H 13.998567 5.152170 2.704029 3.389992 3.376944 21 22 23 24 25 21 C 0.000000 22 C 3.593599 0.000000 23 C 1.512238 2.342473 0.000000 24 C 3.736381 1.547026 2.410315 0.000000 25 C 2.537462 2.432318 1.538409 1.548366 0.000000 26 C 4.399808 2.474686 3.841615 3.088058 3.606361 27 C 6.598233 4.309342 6.076901 5.256604 6.048221 28 C 5.536769 2.464004 4.606382 3.707010 4.760970 29 C 6.512021 3.727746 5.758804 4.881048 5.876891 30 H 6.969079 9.263710 7.550668 9.780705 8.919072 31 H 4.538790 7.386285 5.727591 8.059954 7.052928 32 H 8.659354 11.519873 9.376525 11.523342 10.344729 33 H 7.507347 10.697588 8.660493 11.063652 9.848766 34 H 4.472709 3.108374 3.117464 1.920903 2.312165 35 H 3.824564 4.246536 3.206995 2.926757 1.961590 36 H 5.893358 4.492267 5.673333 5.023313 5.404187 37 H 1.093363 4.381026 2.148425 4.175531 2.730656 38 H 1.093261 3.667399 2.147444 3.923330 2.849799 39 H 4.355536 1.094370 3.001317 2.142956 3.222334 40 H 2.147469 2.875005 1.098930 2.864771 2.159816 41 H 4.484264 2.205474 3.334462 1.096271 2.212651 42 H 2.625989 2.950234 2.180455 2.179751 1.091375 43 H 5.800243 2.576431 4.722262 3.859852 5.003997 44 H 7.436829 4.588733 6.657339 5.786221 6.849959 26 27 28 29 30 26 C 0.000000 27 C 2.519207 0.000000 28 C 2.420482 2.430231 0.000000 29 C 2.848294 1.455705 1.349155 0.000000 30 H 10.752098 12.260063 10.745791 11.712565 0.000000 31 H 7.892186 9.282900 8.535766 9.199366 4.497541 32 H 12.992849 14.960532 13.492463 14.575277 4.107858 33 H 11.538251 13.170556 12.219274 13.025456 3.739875 34 H 5.008813 7.109703 5.319221 6.578187 9.607960 35 H 5.244828 7.710766 6.536590 7.626763 9.693359 36 H 2.029032 2.071909 3.690389 3.306785 12.203971 37 H 5.172975 7.494736 6.478514 7.471259 7.021993 38 H 3.813039 5.949914 5.273418 6.074654 7.704133 39 H 3.339364 4.715425 2.466341 3.815090 9.294050 40 H 4.792643 6.921022 5.183537 6.426573 6.962143 41 H 2.850831 4.942722 3.769075 4.755386 10.819817 42 H 3.286547 5.805472 4.961653 5.901584 9.440708 43 H 3.361545 3.432733 1.084636 2.131152 10.453564 44 H 3.929823 2.187328 2.125845 1.081602 12.219723 31 32 33 34 35 31 H 0.000000 32 H 6.936185 0.000000 33 H 3.989791 4.113494 0.000000 34 H 8.704821 10.924788 11.166085 0.000000 35 H 8.195386 10.359864 10.408857 2.519889 0.000000 36 H 8.822326 14.472239 12.593710 6.929269 6.834674 37 H 4.810901 8.174866 7.284943 4.584886 3.424997 38 H 4.670710 9.470498 7.929448 5.033752 4.235424 39 H 7.862714 11.708290 11.087139 3.180812 4.875915 40 H 5.840327 8.745567 8.435831 2.912470 3.403222 41 H 8.857959 12.484635 11.939861 2.562854 3.198323 42 H 7.096965 10.767944 9.988476 3.246105 2.185457 43 H 8.685656 13.299370 12.244931 5.175249 6.750456 44 H 9.856204 15.261992 13.692218 7.375250 8.604259 36 37 38 39 40 36 H 0.000000 37 H 6.607038 0.000000 38 H 5.047399 1.790913 0.000000 39 H 5.285595 5.141462 4.580778 0.000000 40 H 6.693694 2.535287 3.051214 3.182385 0.000000 41 H 4.563025 4.868183 4.464849 2.828009 3.913207 42 H 4.813425 2.739748 2.551779 3.920610 3.041494 43 H 4.771761 6.743020 5.726840 2.106417 5.079607 44 H 4.219603 8.426242 7.039712 4.477601 7.239443 41 42 43 44 41 H 0.000000 42 H 2.394226 0.000000 43 H 4.109123 5.418100 0.000000 44 H 5.690021 6.940861 2.488493 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.891710 -0.685142 0.590532 2 15 0 -1.408762 -0.586078 -0.848151 3 15 0 -6.503770 0.172493 0.121680 4 8 0 -2.424923 -0.101430 0.403766 5 8 0 -4.887518 0.463820 -0.021086 6 8 0 -0.014590 -0.195997 -0.198360 7 8 0 -4.098111 -0.612403 2.159276 8 8 0 -1.435685 -2.175259 -0.718384 9 8 0 -6.835869 -0.817883 -1.074543 10 8 0 -7.182814 1.515244 -0.391683 11 8 0 3.878370 3.293885 1.260367 12 8 0 2.188735 3.569428 -0.743979 13 8 0 2.699180 0.354659 0.688249 14 8 0 -4.123520 -1.987813 -0.106453 15 8 0 -1.764266 0.039910 -2.133313 16 8 0 -6.797201 -0.245428 1.520040 17 8 0 4.670285 0.179276 -1.629339 18 8 0 7.667846 -2.987771 -0.263384 19 7 0 5.016559 -0.046142 0.642025 20 7 0 6.164633 -1.383080 -0.891636 21 6 0 0.951623 0.584787 -0.951128 22 6 0 3.966225 0.922219 0.975597 23 6 0 1.859519 1.300417 0.023789 24 6 0 4.040701 2.296396 0.268928 25 6 0 2.811286 2.288496 -0.672303 26 6 0 5.237122 -0.379892 -0.701721 27 6 0 6.879755 -2.123472 0.078080 28 6 0 5.653476 -0.739834 1.655359 29 6 0 6.553075 -1.721636 1.438552 30 1 0 -5.068235 -0.588753 2.358279 31 1 0 -2.364083 -2.503083 -0.683230 32 1 0 -7.479995 2.064498 0.353742 33 1 0 -6.231687 -1.594758 -1.050680 34 1 0 3.268567 3.949443 0.869857 35 1 0 2.515861 4.025859 -1.533772 36 1 0 6.335943 -1.632179 -1.859884 37 1 0 0.427616 1.311473 -1.577854 38 1 0 1.536785 -0.094625 -1.576591 39 1 0 4.064963 1.105072 2.050056 40 1 0 1.253579 1.849495 0.757953 41 1 0 4.983521 2.427374 -0.274896 42 1 0 3.097004 1.922878 -1.660122 43 1 0 5.379788 -0.424785 2.656495 44 1 0 7.039632 -2.235221 2.256694 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3188586 0.0459909 0.0435449 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3624.6648289297 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17295083 A.U. after 12 cycles Convg = 0.8838D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006632437 RMS 0.000677420 Step number 37 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.72D-01 RLast= 5.00D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00205 0.00305 0.00388 0.00429 0.00536 Eigenvalues --- 0.00951 0.01067 0.01335 0.01931 0.02369 Eigenvalues --- 0.02513 0.02562 0.02605 0.02630 0.02671 Eigenvalues --- 0.02801 0.02821 0.02847 0.03335 0.03586 Eigenvalues --- 0.04186 0.04330 0.04715 0.04923 0.05257 Eigenvalues --- 0.05334 0.05448 0.05477 0.05577 0.05652 Eigenvalues --- 0.05771 0.05815 0.06074 0.06417 0.06690 Eigenvalues --- 0.06866 0.07575 0.08040 0.08709 0.10723 Eigenvalues --- 0.11619 0.13195 0.13752 0.14228 0.14574 Eigenvalues --- 0.14808 0.15240 0.15330 0.15598 0.15625 Eigenvalues --- 0.15887 0.15975 0.15999 0.16006 0.16035 Eigenvalues --- 0.16185 0.16527 0.16989 0.17393 0.17604 Eigenvalues --- 0.17751 0.18058 0.18647 0.20332 0.21440 Eigenvalues --- 0.21756 0.21961 0.22073 0.22301 0.22425 Eigenvalues --- 0.23059 0.23402 0.23599 0.24364 0.24663 Eigenvalues --- 0.25023 0.25309 0.26135 0.26650 0.27745 Eigenvalues --- 0.28221 0.33018 0.33706 0.33864 0.33893 Eigenvalues --- 0.34309 0.34413 0.35209 0.36418 0.36465 Eigenvalues --- 0.38350 0.39794 0.41353 0.42479 0.45165 Eigenvalues --- 0.47425 0.48492 0.49284 0.50640 0.51321 Eigenvalues --- 0.51447 0.52029 0.54256 0.56211 0.59516 Eigenvalues --- 0.61032 0.61911 0.63824 0.69342 0.75702 Eigenvalues --- 0.77153 0.78105 0.78609 0.90179 0.91299 Eigenvalues --- 0.92748 0.94191 0.95381 0.96927 0.97403 Eigenvalues --- 0.98283 0.99682 0.99819 0.99982 1.01942 Eigenvalues --- 1.095311000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.968 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.68288 0.31712 Cosine: 0.968 > 0.500 Length: 1.033 GDIIS step was calculated using 2 of the last 37 vectors. Iteration 1 RMS(Cart)= 0.04463839 RMS(Int)= 0.00058454 Iteration 2 RMS(Cart)= 0.00102652 RMS(Int)= 0.00001510 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00001510 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.00405 -0.00049 -0.00111 -0.00131 -0.00242 3.00163 R2 3.09697 -0.00250 -0.00073 -0.00481 -0.00554 3.09143 R3 2.99320 0.00067 -0.00003 0.00042 0.00038 2.99358 R4 2.82606 -0.00141 0.00251 -0.00125 0.00126 2.82732 R5 3.18169 0.00145 0.00186 0.00144 0.00330 3.18498 R6 2.99872 0.00033 -0.00024 -0.00079 -0.00103 2.99769 R7 3.01354 -0.00073 0.00023 -0.00207 -0.00184 3.01170 R8 2.78367 0.00013 -0.00020 0.00038 0.00018 2.78384 R9 3.11520 -0.00205 0.00432 0.00206 0.00638 3.12158 R10 3.00109 0.00068 -0.00052 -0.00175 -0.00227 2.99881 R11 3.00438 0.00002 -0.00006 -0.00067 -0.00072 3.00366 R12 2.81320 -0.00076 0.00021 -0.00138 -0.00117 2.81203 R13 2.74489 -0.00027 0.00064 -0.00063 0.00001 2.74490 R14 1.87198 -0.00043 0.00004 -0.00141 -0.00137 1.87061 R15 1.86177 0.00151 -0.00071 0.00298 0.00226 1.86403 R16 1.86034 -0.00320 0.00256 -0.00304 -0.00048 1.85986 R17 1.83766 -0.00012 0.00026 -0.00025 0.00001 1.83767 R18 2.67534 -0.00034 0.00057 -0.00170 -0.00113 2.67421 R19 1.84586 0.00013 -0.00036 0.00079 0.00043 1.84629 R20 2.69476 0.00082 -0.00119 0.00311 0.00192 2.69668 R21 1.83129 0.00010 -0.00024 0.00066 0.00042 1.83171 R22 2.67921 -0.00027 0.00176 -0.00208 -0.00031 2.67890 R23 2.69973 -0.00022 -0.00086 0.00072 -0.00012 2.69961 R24 2.31015 0.00053 -0.00047 0.00098 0.00051 2.31066 R25 2.30260 0.00011 -0.00003 0.00012 0.00009 2.30269 R26 2.77230 -0.00017 -0.00176 0.00175 -0.00001 2.77228 R27 2.64945 -0.00092 0.00145 -0.00295 -0.00150 2.64795 R28 2.61419 0.00005 0.00015 0.00008 0.00023 2.61442 R29 2.60668 -0.00026 0.00026 -0.00065 -0.00038 2.60630 R30 2.67243 0.00005 0.00013 -0.00023 -0.00010 2.67233 R31 1.91684 -0.00008 0.00014 -0.00025 -0.00011 1.91673 R32 2.85772 -0.00022 -0.00027 -0.00062 -0.00090 2.85682 R33 2.06616 0.00003 -0.00024 0.00027 0.00003 2.06618 R34 2.06596 0.00022 -0.00012 0.00060 0.00048 2.06644 R35 2.92346 -0.00029 0.00061 -0.00124 -0.00064 2.92281 R36 2.06806 0.00011 -0.00021 0.00074 0.00054 2.06860 R37 2.90717 -0.00065 0.00082 -0.00372 -0.00289 2.90428 R38 2.07668 0.00014 0.00010 0.00034 0.00044 2.07711 R39 2.92599 0.00001 -0.00032 -0.00054 -0.00087 2.92511 R40 2.07165 0.00004 -0.00030 0.00059 0.00030 2.07195 R41 2.06240 -0.00027 0.00060 -0.00176 -0.00117 2.06123 R42 2.75088 -0.00041 0.00047 -0.00129 -0.00081 2.75007 R43 2.54953 0.00004 -0.00011 0.00016 0.00005 2.54958 R44 2.04966 -0.00009 0.00018 -0.00036 -0.00019 2.04948 R45 2.04393 -0.00000 0.00010 -0.00011 -0.00000 2.04393 A1 1.83318 -0.00014 0.00611 -0.00402 0.00209 1.83526 A2 1.79234 0.00015 -0.00029 0.00177 0.00149 1.79383 A3 1.99119 0.00161 -0.00076 0.00509 0.00433 1.99551 A4 1.83200 -0.00030 0.00082 0.00081 0.00163 1.83364 A5 1.92045 -0.00132 -0.00496 -0.00094 -0.00591 1.91454 A6 2.07304 -0.00006 0.00025 -0.00311 -0.00287 2.07017 A7 1.72644 0.00017 0.00012 0.00322 0.00334 1.72978 A8 1.78868 0.00031 -0.00073 -0.00054 -0.00127 1.78741 A9 1.96139 -0.00036 -0.00030 -0.00283 -0.00313 1.95826 A10 1.79926 -0.00041 -0.00020 -0.00272 -0.00292 1.79634 A11 2.05423 -0.00008 0.00021 0.00055 0.00076 2.05499 A12 2.08336 0.00039 0.00069 0.00239 0.00308 2.08644 A13 1.82348 -0.00202 -0.00535 0.00186 -0.00347 1.82001 A14 1.81475 0.00116 0.00234 -0.00004 0.00228 1.81703 A15 1.90098 0.00029 -0.00284 0.00032 -0.00251 1.89847 A16 1.76620 0.00000 0.00392 -0.00471 -0.00079 1.76541 A17 2.08432 0.00018 0.00184 0.00186 0.00374 2.08806 A18 2.04454 0.00027 -0.00021 0.00058 0.00038 2.04493 A19 2.13950 0.00120 -0.00275 0.00633 0.00358 2.14309 A20 2.02587 -0.00663 -0.01643 -0.00571 -0.02214 2.00373 A21 2.09942 -0.00017 0.00063 0.00104 0.00167 2.10109 A22 1.90464 -0.00024 -0.00216 -0.00333 -0.00549 1.89915 A23 1.92880 0.00030 0.00021 0.00133 0.00154 1.93034 A24 1.92360 0.00040 -0.00933 0.01401 0.00468 1.92828 A25 1.93911 0.00014 -0.00101 0.00323 0.00221 1.94132 A26 1.83846 0.00029 -0.00206 0.00431 0.00225 1.84071 A27 1.89302 0.00001 -0.00012 0.00022 0.00010 1.89311 A28 1.93318 -0.00033 -0.00191 -0.00005 -0.00182 1.93136 A29 2.08024 -0.00049 -0.00065 0.00067 0.00004 2.08028 A30 2.08756 0.00032 -0.00028 0.00037 0.00012 2.08769 A31 2.10628 0.00018 -0.00004 0.00024 0.00022 2.10650 A32 2.24768 -0.00002 0.00018 -0.00014 0.00004 2.24772 A33 2.00819 0.00001 -0.00006 -0.00005 -0.00011 2.00808 A34 2.02703 0.00002 -0.00016 0.00021 0.00005 2.02708 A35 1.89613 0.00005 0.00031 -0.00024 0.00006 1.89620 A36 1.91296 0.00003 -0.00034 0.00215 0.00181 1.91477 A37 1.89492 -0.00005 -0.00040 -0.00123 -0.00163 1.89329 A38 1.92064 -0.00018 0.00089 -0.00351 -0.00262 1.91802 A39 1.91939 0.00013 -0.00058 0.00366 0.00308 1.92247 A40 1.91944 0.00002 0.00011 -0.00079 -0.00068 1.91876 A41 1.90658 -0.00032 -0.00137 -0.00008 -0.00148 1.90510 A42 1.88182 0.00020 -0.00069 0.00027 -0.00037 1.88145 A43 1.92464 0.00007 0.00044 0.00076 0.00119 1.92582 A44 2.03532 -0.00011 0.00114 -0.00146 -0.00035 2.03497 A45 1.84308 0.00014 0.00139 -0.00152 -0.00013 1.84295 A46 1.87101 0.00005 -0.00084 0.00218 0.00133 1.87234 A47 1.91710 -0.00030 0.00007 -0.00191 -0.00187 1.91523 A48 1.84629 0.00034 -0.00213 0.00214 0.00007 1.84636 A49 1.92210 0.00009 0.00111 0.00102 0.00211 1.92421 A50 1.96456 -0.00030 0.00116 -0.00299 -0.00187 1.96268 A51 1.91358 0.00018 0.00049 0.00038 0.00088 1.91446 A52 1.89917 -0.00001 -0.00075 0.00149 0.00074 1.89991 A53 1.87595 -0.00039 0.00135 -0.00504 -0.00369 1.87226 A54 1.91586 0.00045 -0.00106 0.00208 0.00100 1.91686 A55 1.94103 -0.00008 0.00030 -0.00057 -0.00027 1.94076 A56 1.80793 -0.00010 -0.00031 -0.00042 -0.00070 1.80724 A57 1.95425 0.00011 0.00065 -0.00024 0.00040 1.95465 A58 1.96267 -0.00001 -0.00090 0.00388 0.00297 1.96564 A59 1.90666 -0.00018 0.00089 -0.00101 -0.00014 1.90652 A60 1.95262 0.00033 -0.00036 0.00245 0.00208 1.95469 A61 1.94951 -0.00005 0.00014 0.00138 0.00154 1.95104 A62 1.79205 -0.00014 -0.00112 -0.00078 -0.00185 1.79019 A63 1.93515 0.00016 -0.00039 0.00069 0.00029 1.93544 A64 1.92202 -0.00013 0.00074 -0.00290 -0.00217 1.91986 A65 2.14770 -0.00007 -0.00012 0.00066 0.00054 2.14824 A66 2.14119 0.00003 0.00055 -0.00111 -0.00056 2.14063 A67 1.99419 0.00004 -0.00042 0.00041 -0.00001 1.99419 A68 2.10165 -0.00003 -0.00001 -0.00006 -0.00006 2.10158 A69 2.21787 0.00002 -0.00002 0.00003 0.00001 2.21788 A70 1.96367 0.00000 0.00002 0.00002 0.00005 1.96372 A71 2.15819 -0.00014 0.00001 -0.00017 -0.00017 2.15803 A72 1.99796 0.00009 -0.00020 0.00038 0.00018 1.99813 A73 2.12699 0.00005 0.00019 -0.00018 0.00000 2.12699 A74 2.09521 -0.00006 0.00010 -0.00024 -0.00014 2.09507 A75 2.06565 0.00012 -0.00024 0.00078 0.00054 2.06619 A76 2.12227 -0.00006 0.00013 -0.00051 -0.00038 2.12189 D1 -1.75787 0.00013 0.01989 -0.02026 -0.00037 -1.75824 D2 2.61335 0.00044 0.01704 -0.02044 -0.00340 2.60995 D3 0.34649 -0.00067 0.01744 -0.02121 -0.00377 0.34272 D4 -3.07760 -0.00037 -0.03985 -0.00399 -0.04382 -3.12142 D5 -1.19445 -0.00036 -0.03757 -0.00322 -0.04080 -1.23525 D6 1.05515 -0.00149 -0.03984 -0.00713 -0.04698 1.00816 D7 2.73471 -0.00104 0.01289 0.00451 0.01740 2.75211 D8 0.82186 -0.00085 0.00607 0.00796 0.01403 0.83590 D9 -1.33294 0.00120 0.01181 0.01066 0.02246 -1.31048 D10 -2.74978 0.00007 -0.01713 0.01877 0.00164 -2.74814 D11 -0.90606 -0.00024 -0.01747 0.01668 -0.00079 -0.90685 D12 1.35191 0.00024 -0.01731 0.01751 0.00020 1.35211 D13 -2.27748 0.00044 0.02486 0.01537 0.04022 -2.23725 D14 2.17072 0.00016 0.02563 0.01563 0.04127 2.21199 D15 -0.16257 0.00007 0.02468 0.01443 0.03911 -0.12346 D16 0.89047 0.00016 -0.01036 0.02325 0.01289 0.90336 D17 2.67743 0.00032 -0.01049 0.02576 0.01527 2.69270 D18 -1.28932 0.00012 -0.00980 0.02586 0.01606 -1.27326 D19 -1.41038 0.00078 0.04612 0.00143 0.04758 -1.36280 D20 3.02767 0.00106 0.04289 0.00593 0.04882 3.07649 D21 0.83532 -0.00013 0.04332 0.00509 0.04838 0.88370 D22 0.92539 -0.00132 -0.04428 -0.02334 -0.06763 0.85777 D23 2.80655 -0.00066 -0.04207 -0.02441 -0.06645 2.74010 D24 -1.20407 -0.00015 -0.03735 -0.02652 -0.06388 -1.26795 D25 -1.77009 -0.00111 0.01912 -0.00464 0.01448 -1.75561 D26 2.62511 0.00072 0.02287 -0.00508 0.01780 2.64291 D27 0.32785 0.00028 0.01713 -0.00392 0.01321 0.34106 D28 2.72006 -0.00026 -0.00914 -0.01219 -0.02133 2.69873 D29 0.62089 -0.00009 -0.01020 -0.00906 -0.01926 0.60162 D30 -1.47609 -0.00010 -0.00989 -0.00863 -0.01853 -1.49461 D31 -2.38559 -0.00006 0.00692 -0.02684 -0.01994 -2.40552 D32 -0.43045 -0.00015 0.00674 -0.02892 -0.02217 -0.45261 D33 1.75277 0.00011 0.00502 -0.02283 -0.01781 1.73497 D34 -2.61841 -0.00015 0.00219 -0.01365 -0.01144 -2.62985 D35 1.69265 -0.00006 0.00322 -0.01346 -0.01026 1.68240 D36 -0.47108 -0.00010 0.00241 -0.01254 -0.01013 -0.48120 D37 -2.37388 0.00024 -0.01319 0.01522 0.00203 -2.37185 D38 -0.14627 0.00002 -0.01315 0.01351 0.00035 -0.14592 D39 1.89116 0.00023 -0.01432 0.01669 0.00237 1.89354 D40 2.56285 -0.00024 0.01449 -0.01301 0.00149 2.56434 D41 0.43832 0.00008 0.01434 -0.00965 0.00473 0.44305 D42 -1.61108 -0.00015 0.01586 -0.01312 0.00274 -1.60834 D43 1.18567 -0.00009 0.00296 -0.00763 -0.00465 1.18102 D44 -0.95252 -0.00000 0.00417 -0.00684 -0.00270 -0.95521 D45 -3.02778 -0.00010 0.00354 -0.00762 -0.00408 -3.03186 D46 -1.81237 -0.00015 0.00998 -0.01770 -0.00770 -1.82007 D47 2.33262 -0.00007 0.01118 -0.01691 -0.00575 2.32687 D48 0.25736 -0.00017 0.01055 -0.01769 -0.00713 0.25023 D49 0.10926 -0.00006 0.00316 -0.00541 -0.00225 0.10702 D50 -3.04739 -0.00015 0.00392 -0.00782 -0.00390 -3.05129 D51 3.10573 0.00002 -0.00395 0.00478 0.00083 3.10656 D52 -0.05092 -0.00008 -0.00319 0.00237 -0.00082 -0.05174 D53 3.04713 0.00003 -0.00445 0.00622 0.00177 3.04890 D54 -0.10487 0.00006 -0.00515 0.00837 0.00323 -0.10164 D55 0.05127 0.00002 0.00273 -0.00404 -0.00131 0.04996 D56 -3.10073 0.00005 0.00203 -0.00189 0.00014 -3.10059 D57 -3.12638 -0.00005 0.00243 -0.00147 0.00096 -3.12542 D58 0.03021 0.00004 0.00168 0.00091 0.00259 0.03280 D59 -0.01158 0.00001 0.00054 -0.00059 -0.00005 -0.01163 D60 -3.13818 0.00011 -0.00021 0.00179 0.00158 -3.13660 D61 3.13734 -0.00008 -0.00118 -0.00136 -0.00254 3.13480 D62 -0.00515 0.00005 0.00046 -0.00248 -0.00202 -0.00716 D63 0.02278 -0.00015 0.00073 -0.00225 -0.00152 0.02126 D64 -3.11970 -0.00002 0.00237 -0.00336 -0.00100 -3.12070 D65 1.21027 0.00006 0.00372 0.00054 0.00424 1.21451 D66 -3.02066 0.00010 0.00182 0.00010 0.00194 -3.01872 D67 -0.90411 0.00002 0.00199 0.00025 0.00224 -0.90187 D68 -2.97851 0.00001 0.00403 0.00092 0.00492 -2.97359 D69 -0.92626 0.00006 0.00212 0.00048 0.00262 -0.92364 D70 1.19029 -0.00002 0.00229 0.00063 0.00292 1.19321 D71 -0.86143 0.00001 0.00436 0.00004 0.00438 -0.85705 D72 1.19082 0.00005 0.00245 -0.00040 0.00208 1.19290 D73 -2.97581 -0.00003 0.00263 -0.00025 0.00238 -2.97343 D74 1.82639 0.00034 0.00550 -0.01094 -0.00543 1.82096 D75 -0.20110 0.00003 0.00628 -0.01095 -0.00467 -0.20577 D76 -2.32014 0.00004 0.00721 -0.01522 -0.00801 -2.32815 D77 -2.30576 -0.00002 0.00394 -0.01188 -0.00794 -2.31369 D78 1.94994 -0.00032 0.00471 -0.01189 -0.00718 1.94276 D79 -0.16910 -0.00031 0.00564 -0.01616 -0.01052 -0.17963 D80 -0.24565 0.00013 0.00580 -0.01314 -0.00734 -0.25299 D81 -2.27314 -0.00018 0.00657 -0.01315 -0.00658 -2.27972 D82 1.89100 -0.00017 0.00750 -0.01742 -0.00993 1.88107 D83 -2.61396 -0.00032 -0.00917 0.00032 -0.00886 -2.62282 D84 -0.53903 -0.00009 -0.00978 0.00228 -0.00751 -0.54654 D85 1.51337 -0.00024 -0.00970 -0.00120 -0.01090 1.50247 D86 1.57553 -0.00000 -0.00853 0.00296 -0.00557 1.56996 D87 -2.63273 0.00023 -0.00914 0.00492 -0.00422 -2.63695 D88 -0.58033 0.00007 -0.00906 0.00144 -0.00761 -0.58794 D89 -0.54922 -0.00003 -0.00939 0.00341 -0.00598 -0.55519 D90 1.52571 0.00020 -0.01000 0.00537 -0.00462 1.52109 D91 -2.70507 0.00004 -0.00992 0.00189 -0.00802 -2.71309 D92 0.48200 0.00013 0.00132 0.00965 0.01097 0.49296 D93 -1.56044 0.00026 0.00107 0.01015 0.01123 -1.54921 D94 2.66106 0.00021 0.00179 0.01107 0.01285 2.67391 D95 2.48109 -0.00017 0.00225 0.00455 0.00681 2.48790 D96 0.43866 -0.00004 0.00200 0.00505 0.00707 0.44573 D97 -1.62303 -0.00009 0.00272 0.00597 0.00870 -1.61434 D98 -1.68871 -0.00010 0.00236 0.00606 0.00843 -1.68029 D99 2.55203 0.00003 0.00212 0.00656 0.00869 2.56072 D100 0.49035 -0.00002 0.00284 0.00748 0.01031 0.50066 D101 3.14078 0.00004 0.00058 -0.00035 0.00023 3.14102 D102 -0.01195 0.00010 -0.00012 0.00237 0.00225 -0.00969 D103 0.00015 -0.00010 -0.00119 0.00086 -0.00033 -0.00018 D104 3.13061 -0.00004 -0.00189 0.00358 0.00169 3.13230 D105 -0.02346 0.00008 -0.00034 0.00224 0.00191 -0.02155 D106 3.12964 0.00002 0.00039 -0.00057 -0.00019 3.12946 D107 3.12929 0.00005 0.00041 -0.00006 0.00035 3.12964 D108 -0.00079 -0.00002 0.00114 -0.00288 -0.00174 -0.00254 Item Value Threshold Converged? Maximum Force 0.006632 0.002500 NO RMS Force 0.000677 0.001667 YES Maximum Displacement 0.216810 0.010000 NO RMS Displacement 0.044696 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.874591 0.000000 3 P 2.769897 5.223380 0.000000 4 O 1.588395 1.685421 4.089769 0.000000 5 O 1.635915 3.729932 1.651870 2.560797 0.000000 6 O 3.990191 1.586309 6.500377 2.490697 4.924787 7 O 1.584137 4.037220 3.253978 2.479036 2.555854 8 O 3.160006 1.593725 5.613998 2.556407 4.402547 9 O 3.328324 5.360577 1.586904 4.649657 2.557342 10 O 4.071743 6.156251 1.589467 5.101074 2.556374 11 O 8.695077 6.867951 10.845433 7.158889 9.232826 12 O 7.479176 5.479223 9.310695 5.952980 7.688741 13 O 6.669661 4.487086 9.211616 5.147422 7.610839 14 O 1.496154 3.153936 3.163239 2.592293 2.562116 15 O 3.532292 1.473146 5.229244 2.624325 3.796018 16 O 3.077684 5.894530 1.488061 4.520401 2.554448 17 O 8.883862 6.175693 11.281670 7.373969 9.673911 18 O 11.866743 9.428347 14.544254 10.548419 13.050882 19 N 8.938513 6.624023 11.526502 7.446623 9.932970 20 N 10.216670 7.628949 12.803039 8.794265 11.246164 21 C 5.229135 2.637631 7.521828 3.689798 5.898169 22 C 8.018688 5.873091 10.514161 6.485957 8.901403 23 C 6.086152 3.868365 8.412533 4.500340 6.769414 24 C 8.446988 6.259129 10.718986 6.866303 9.074441 25 C 7.405143 5.101734 9.543439 5.821492 7.892183 26 C 9.234830 6.656608 11.769170 7.746602 10.174425 27 C 10.919178 8.499168 13.592793 9.551586 12.068907 28 C 9.627483 7.507816 12.297054 8.214868 10.751150 29 C 10.567454 8.379361 13.277479 9.206215 11.759783 30 H 2.121498 4.865752 2.775969 3.323659 2.609604 31 H 2.705115 2.149231 4.955274 2.642805 3.956080 32 H 4.529969 6.742105 2.142771 5.527377 3.068777 33 H 2.912218 4.794905 2.140074 4.230256 2.636544 34 H 8.477667 6.728413 10.452894 6.957674 8.849690 35 H 8.178022 6.085148 9.887898 6.676322 8.285437 36 H 10.589365 7.894152 13.112863 9.190491 11.571143 37 H 5.205787 2.737314 7.194025 3.724617 5.572704 38 H 5.881532 3.082175 8.206134 4.429136 6.629049 39 H 8.270584 6.418799 10.770000 6.791030 9.191806 40 H 5.696353 3.937847 7.929893 4.142695 6.302874 41 H 9.419464 7.092228 11.677427 7.832802 10.027048 42 H 7.768561 5.220343 9.884123 6.208045 8.244211 43 H 9.521826 7.654003 12.178502 8.144470 10.658123 44 H 11.211223 9.172257 13.949282 9.909299 12.469458 6 7 8 9 10 6 O 0.000000 7 O 4.737111 0.000000 8 O 2.487392 4.220982 0.000000 9 O 6.836796 4.212652 5.477897 0.000000 10 O 7.389378 4.559005 6.809857 2.453613 0.000000 11 O 5.415607 8.849001 7.867171 11.618353 11.311358 12 O 4.391141 8.014701 6.788565 9.950234 9.569942 13 O 2.907850 7.014406 5.059924 9.698508 10.027547 14 O 4.493583 2.649141 2.776287 2.994411 4.600567 15 O 2.619568 4.930363 2.650561 5.183460 5.862457 16 O 7.005863 2.814891 6.109640 2.658578 2.626877 17 O 4.903562 9.578124 6.642669 11.482712 11.972987 18 O 8.179072 12.301910 9.211148 14.639756 15.543073 19 N 5.103137 9.262662 6.958821 11.934061 12.357610 20 N 6.330686 10.764221 7.695550 12.952714 13.674220 21 C 1.452537 6.036181 3.671522 7.842067 8.205536 22 C 4.297959 8.276116 6.468326 11.060212 11.262237 23 C 2.408174 6.578837 4.852206 8.941958 9.058571 24 C 4.780080 8.801570 7.150425 11.312529 11.263128 25 C 3.789655 7.963889 6.172198 10.062308 10.013337 26 C 5.275344 9.775332 6.949490 12.016124 12.566978 27 C 7.168536 11.320256 8.407597 13.773653 14.556639 28 C 5.994314 9.789740 7.646646 12.729219 13.227086 29 C 6.945486 10.775057 8.331844 13.603315 14.267356 30 H 5.680201 0.989885 5.011659 3.853826 4.086876 31 H 3.329402 3.839648 0.986402 4.684976 6.241846 32 H 7.855473 4.716312 7.449972 3.283333 0.972455 33 H 6.297235 3.932808 4.691425 0.984195 3.307640 34 H 5.396942 8.684257 7.883835 11.259288 10.796411 35 H 5.100326 8.813179 7.406368 10.460272 10.049847 36 H 6.718544 11.259865 7.931645 13.158081 13.954854 37 H 2.092006 6.147023 4.057844 7.513649 7.690659 38 H 2.076646 6.784689 3.762225 8.349252 8.940489 39 H 4.836696 8.320288 6.982821 11.432191 11.542589 40 H 2.589321 6.001559 5.049160 8.636169 8.530870 41 H 5.647947 9.842595 7.937382 12.207218 12.191055 42 H 4.036626 8.498367 6.206639 10.245856 10.348167 43 H 6.115431 9.512812 7.829431 12.726257 13.117033 44 H 7.752510 11.308407 9.028133 14.298121 14.994255 11 12 13 14 15 11 O 0.000000 12 O 2.642980 0.000000 13 O 3.211222 3.558297 0.000000 14 O 9.649162 8.399188 7.271128 0.000000 15 O 7.331695 5.465586 5.288698 3.719262 0.000000 16 O 11.193462 9.958485 9.556416 3.545322 6.219042 17 O 4.324556 4.282915 3.040699 9.211767 6.441709 18 O 7.492344 8.551130 6.063247 11.914332 10.081630 19 N 3.581685 4.793253 2.350861 9.405264 7.324316 20 N 5.633066 6.343925 4.184031 10.394405 8.146515 21 C 4.550751 3.231629 2.405148 5.761092 3.011293 22 C 2.386335 3.625874 1.417613 8.675415 6.576749 23 C 3.084972 2.417328 1.428570 6.823784 4.399945 24 C 1.415132 2.467189 2.396318 9.220986 6.670242 25 C 2.425825 1.427023 2.365916 8.157318 5.297709 26 C 4.381705 4.981724 2.980951 9.555324 7.150970 27 C 6.304263 7.416138 4.897954 11.074337 9.181343 28 C 4.422173 6.028127 3.298081 10.056885 8.368784 29 C 5.685247 7.195955 4.443536 10.851894 9.225440 30 H 9.737172 8.846090 7.994088 2.972055 5.610907 31 H 8.723653 7.578930 5.989225 1.939078 2.985813 32 H 11.459850 9.821011 10.366710 5.235835 6.545365 33 H 11.307318 9.727348 9.174483 2.202085 4.749126 34 H 0.977015 1.992707 3.650118 9.500625 7.044015 35 H 3.197822 0.969300 4.296160 9.045925 5.874911 36 H 6.328155 6.733739 4.861735 10.674949 8.269178 37 H 4.876347 2.970367 3.345169 5.808041 2.595103 38 H 4.997822 3.810577 2.583679 6.175748 3.348539 39 H 2.331670 4.180376 2.070449 9.017841 7.253000 40 H 3.023280 2.468941 2.082281 6.637355 4.552846 41 H 2.080094 3.055871 3.233567 10.127828 7.395806 42 H 3.320143 2.093217 2.845003 8.362819 5.232923 43 H 4.242443 6.144391 3.419892 10.056004 8.619321 44 H 6.443692 8.137556 5.295484 11.480543 10.104461 16 17 18 19 20 16 O 0.000000 17 O 11.892079 0.000000 18 O 14.885482 4.569232 0.000000 19 N 11.860984 2.308496 4.061803 0.000000 20 N 13.261605 2.284052 2.286737 2.335305 0.000000 21 C 8.167106 3.788871 7.635261 4.407133 5.566607 22 C 10.836301 2.798668 5.524657 1.467030 3.691821 23 C 8.901717 3.439190 7.223319 3.484531 5.150626 24 C 11.170478 2.914964 6.429193 2.564381 4.402757 25 C 10.140301 2.960097 7.174421 3.464803 4.968174 26 C 12.248491 1.222746 3.591664 1.401236 1.379193 27 C 13.926080 3.619147 1.218530 2.846372 1.414134 28 C 12.494753 3.549816 3.576314 1.383494 2.675688 29 C 13.479712 4.070674 2.395987 2.408884 2.386111 30 H 1.973580 10.543256 13.278855 10.249087 11.749229 31 H 5.427498 7.622508 10.122735 7.924457 8.661806 32 H 2.679946 12.449584 16.028348 12.712993 14.154784 33 H 2.987516 10.923427 13.896530 11.354685 12.285600 34 H 10.868916 4.738060 8.291403 4.369593 6.318306 35 H 10.630526 4.397003 8.780017 5.243684 6.541577 36 H 13.658813 2.470897 2.481939 3.241830 1.014289 37 H 7.989409 4.374109 8.514895 5.267926 6.364909 38 H 8.894617 3.135545 6.902056 4.124381 4.847592 39 H 10.955975 3.842669 5.922321 2.052756 4.387060 40 H 8.323832 4.482160 8.098215 4.213474 6.103488 41 H 12.184666 2.657303 6.042598 2.638821 4.039153 42 H 10.589586 2.329628 6.833477 3.571937 4.555698 43 H 12.265464 4.385979 4.508438 2.081825 3.757481 44 H 14.058792 5.152185 2.704147 3.389904 3.376803 21 22 23 24 25 21 C 0.000000 22 C 3.591279 0.000000 23 C 1.511764 2.340813 0.000000 24 C 3.733383 1.546686 2.406973 0.000000 25 C 2.534206 2.431020 1.536879 1.547904 0.000000 26 C 4.391678 2.474032 3.835595 3.088255 3.597782 27 C 6.595383 4.309022 6.074852 5.254474 6.040428 28 C 5.536791 2.464190 4.606843 3.704784 4.757038 29 C 6.511799 3.727920 5.758968 4.878755 5.871540 30 H 6.955014 9.246387 7.519383 9.735216 8.872604 31 H 4.551503 7.403401 5.732164 8.069512 7.059576 32 H 8.671813 11.553069 9.395486 11.529178 10.340011 33 H 7.371970 10.564280 8.520929 10.919337 9.703491 34 H 4.476120 3.112420 3.121407 1.922105 2.320323 35 H 3.824824 4.245453 3.208836 2.924516 1.962714 36 H 5.886190 4.491513 5.668020 5.022008 5.393853 37 H 1.093377 4.376244 2.146126 4.168720 2.723697 38 H 1.093513 3.667646 2.149445 3.925502 2.850105 39 H 4.354689 1.094655 3.001732 2.143868 3.224530 40 H 2.147870 2.873623 1.099162 2.859514 2.159192 41 H 4.486889 2.205574 3.334933 1.096428 2.214461 42 H 2.624384 2.942617 2.178849 2.177306 1.090758 43 H 5.802383 2.576681 4.724584 3.857304 5.002352 44 H 7.438522 4.588765 6.658797 5.783143 6.845174 26 27 28 29 30 26 C 0.000000 27 C 2.519000 0.000000 28 C 2.420045 2.429779 0.000000 29 C 2.848038 1.455274 1.349179 0.000000 30 H 10.759722 12.304709 10.770207 11.754688 0.000000 31 H 7.934155 9.345410 8.577221 9.253362 4.498521 32 H 13.010381 15.007317 13.551695 14.638271 4.150892 33 H 11.411451 13.068198 12.108203 12.923788 3.725724 34 H 5.010237 7.109161 5.320439 6.578564 9.532504 35 H 5.233095 7.697591 6.530248 7.617556 9.623573 36 H 2.028736 2.071845 3.689799 3.306353 12.234570 37 H 5.160821 7.487595 6.475386 7.467468 6.993067 38 H 3.806652 5.947120 5.273622 6.074103 7.706819 39 H 3.338967 4.714500 2.465550 3.814362 9.273099 40 H 4.787755 6.920763 5.185856 6.428865 6.911949 41 H 2.857415 4.941185 3.764064 4.750831 10.780374 42 H 3.268335 5.787043 4.947952 5.885640 9.407400 43 H 3.360969 3.432188 1.084536 2.131092 10.474369 44 H 3.929568 2.187280 2.125640 1.081600 12.273100 31 32 33 34 35 31 H 0.000000 32 H 6.914766 0.000000 33 H 3.836962 4.113746 0.000000 34 H 8.699225 10.924644 11.019411 0.000000 35 H 8.195628 10.327500 10.262662 2.526779 0.000000 36 H 8.884897 14.487301 12.481368 6.928213 6.817587 37 H 4.817858 8.168565 7.148330 4.584710 3.421280 38 H 4.701454 9.479188 7.799862 5.041364 4.237606 39 H 7.871614 11.755635 10.955622 3.187401 4.879629 40 H 5.827794 8.770758 8.293264 2.913862 3.406833 41 H 8.881501 12.485201 11.801809 2.557320 3.193334 42 H 7.116466 10.758558 9.850386 3.253869 2.189775 43 H 8.718970 13.371233 12.135689 5.176993 6.747582 44 H 9.913344 15.339538 13.599854 7.374890 8.595504 36 37 38 39 40 36 H 0.000000 37 H 6.594662 0.000000 38 H 5.041288 1.790706 0.000000 39 H 5.284810 5.139268 4.581327 0.000000 40 H 6.689451 2.534724 3.053174 3.183567 0.000000 41 H 4.567150 4.866118 4.474283 2.825664 3.909916 42 H 4.793469 2.737000 2.552171 3.916127 3.041735 43 H 4.771071 6.742710 5.728706 2.105307 5.084096 44 H 4.219482 8.424561 7.040595 4.476391 7.243349 41 42 43 44 41 H 0.000000 42 H 2.396480 0.000000 43 H 4.101638 5.407238 0.000000 44 H 5.683111 6.925369 2.488114 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.896722 -0.642148 0.620889 2 15 0 -1.412133 -0.630799 -0.824784 3 15 0 -6.491138 0.172069 0.093266 4 8 0 -2.422189 -0.090024 0.411338 5 8 0 -4.876063 0.497950 -0.025089 6 8 0 -0.010324 -0.244075 -0.190945 7 8 0 -4.098004 -0.518132 2.187284 8 8 0 -1.462254 -2.213049 -0.640571 9 8 0 -6.761522 -0.889004 -1.055333 10 8 0 -7.192394 1.464287 -0.510733 11 8 0 3.831663 3.293761 1.241415 12 8 0 2.146964 3.534866 -0.780713 13 8 0 2.699851 0.340389 0.685953 14 8 0 -4.159577 -1.961934 -0.032985 15 8 0 -1.761888 -0.039788 -2.128063 16 8 0 -6.807408 -0.175268 1.505236 17 8 0 4.657419 0.171573 -1.634668 18 8 0 7.712642 -2.936286 -0.261824 19 7 0 5.020799 -0.030096 0.636111 20 7 0 6.181631 -1.359435 -0.893261 21 6 0 0.948841 0.538378 -0.950966 22 6 0 3.959351 0.926553 0.968264 23 6 0 1.848766 1.272470 0.016854 24 6 0 4.013876 2.297080 0.253476 25 6 0 2.787434 2.262855 -0.690279 26 6 0 5.238331 -0.370946 -0.705516 27 6 0 6.913562 -2.081328 0.077781 28 6 0 5.675264 -0.704839 1.651224 29 6 0 6.588494 -1.674516 1.436699 30 1 0 -5.067869 -0.488732 2.383168 31 1 0 -2.396039 -2.529025 -0.606015 32 1 0 -7.512565 2.053032 0.193922 33 1 0 -6.100671 -1.617159 -1.014035 34 1 0 3.226775 3.948898 0.842083 35 1 0 2.477138 3.989414 -1.570595 36 1 0 6.351953 -1.612478 -1.860599 37 1 0 0.420074 1.255652 -1.584525 38 1 0 1.538337 -0.142893 -1.570753 39 1 0 4.059010 1.115620 2.041851 40 1 0 1.237680 1.821681 0.746989 41 1 0 4.957354 2.441520 -0.286097 42 1 0 3.081813 1.887180 -1.671076 43 1 0 5.402563 -0.386256 2.651403 44 1 0 7.088459 -2.172937 2.256132 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3227959 0.0459883 0.0436145 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3628.4950205643 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17340467 A.U. after 11 cycles Convg = 0.8918D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003185502 RMS 0.000369238 Step number 38 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.50D+00 RLast= 1.97D-01 DXMaxT set to 5.92D-01 Eigenvalues --- 0.00192 0.00303 0.00373 0.00443 0.00511 Eigenvalues --- 0.00550 0.01081 0.01284 0.01894 0.02368 Eigenvalues --- 0.02480 0.02567 0.02603 0.02626 0.02664 Eigenvalues --- 0.02801 0.02806 0.02841 0.03319 0.03544 Eigenvalues --- 0.03971 0.04335 0.04697 0.05125 0.05259 Eigenvalues --- 0.05380 0.05439 0.05471 0.05579 0.05648 Eigenvalues --- 0.05769 0.05801 0.06113 0.06451 0.06689 Eigenvalues --- 0.06925 0.07580 0.08047 0.08709 0.10731 Eigenvalues --- 0.11620 0.13257 0.13888 0.14504 0.14689 Eigenvalues --- 0.14832 0.15295 0.15382 0.15534 0.15658 Eigenvalues --- 0.15865 0.15962 0.15993 0.16009 0.16052 Eigenvalues --- 0.16262 0.16771 0.17297 0.17562 0.17660 Eigenvalues --- 0.17880 0.18403 0.18572 0.20340 0.21206 Eigenvalues --- 0.21698 0.21956 0.22036 0.22391 0.22614 Eigenvalues --- 0.23181 0.23491 0.23708 0.24089 0.24744 Eigenvalues --- 0.24951 0.25104 0.25737 0.26380 0.27652 Eigenvalues --- 0.28233 0.32970 0.33720 0.33889 0.33937 Eigenvalues --- 0.34306 0.34460 0.35173 0.36413 0.36460 Eigenvalues --- 0.38544 0.39760 0.41723 0.42808 0.45212 Eigenvalues --- 0.47321 0.48491 0.49269 0.50608 0.51319 Eigenvalues --- 0.51423 0.52156 0.54215 0.56163 0.59421 Eigenvalues --- 0.61031 0.61873 0.63766 0.68699 0.75141 Eigenvalues --- 0.77150 0.78077 0.78778 0.89482 0.91175 Eigenvalues --- 0.92876 0.94213 0.95382 0.96876 0.97437 Eigenvalues --- 0.98314 0.99786 0.99914 1.00146 1.01967 Eigenvalues --- 1.074251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.068 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.06639 -0.02602 0.23404 -0.25234 0.04610 DIIS coeff's: -0.06817 Cosine: 0.948 > 0.620 Length: 0.523 GDIIS step was calculated using 6 of the last 38 vectors. Iteration 1 RMS(Cart)= 0.03515688 RMS(Int)= 0.00043378 Iteration 2 RMS(Cart)= 0.00072517 RMS(Int)= 0.00001162 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00001162 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.00163 -0.00068 -0.00074 -0.00050 -0.00124 3.00040 R2 3.09143 -0.00091 -0.00224 -0.00122 -0.00346 3.08797 R3 2.99358 0.00084 -0.00026 0.00077 0.00051 2.99409 R4 2.82732 -0.00029 0.00201 -0.00048 0.00153 2.82885 R5 3.18498 0.00087 0.00098 0.00184 0.00282 3.18781 R6 2.99769 0.00019 -0.00091 -0.00002 -0.00094 2.99675 R7 3.01170 -0.00016 -0.00018 -0.00063 -0.00081 3.01089 R8 2.78384 -0.00015 0.00011 0.00007 0.00018 2.78403 R9 3.12158 -0.00111 0.00419 -0.00019 0.00400 3.12558 R10 2.99881 0.00013 -0.00145 -0.00069 -0.00214 2.99667 R11 3.00366 0.00054 -0.00063 0.00056 -0.00007 3.00359 R12 2.81203 -0.00042 0.00002 -0.00049 -0.00047 2.81156 R13 2.74490 0.00001 0.00029 -0.00000 0.00029 2.74519 R14 1.87061 -0.00007 -0.00025 -0.00002 -0.00027 1.87034 R15 1.86403 0.00008 -0.00021 0.00125 0.00104 1.86507 R16 1.85986 -0.00146 0.00216 -0.00179 0.00037 1.86023 R17 1.83767 -0.00010 0.00013 -0.00008 0.00005 1.83772 R18 2.67421 0.00011 0.00032 -0.00020 0.00012 2.67433 R19 1.84629 -0.00023 0.00044 0.00008 0.00052 1.84681 R20 2.69668 0.00002 -0.00004 0.00118 0.00114 2.69782 R21 1.83171 -0.00006 0.00004 0.00011 0.00015 1.83186 R22 2.67890 0.00003 -0.00019 -0.00171 -0.00189 2.67701 R23 2.69961 0.00006 0.00021 0.00072 0.00092 2.70052 R24 2.31066 0.00017 0.00003 0.00070 0.00073 2.31139 R25 2.30269 0.00006 0.00003 0.00006 0.00009 2.30278 R26 2.77228 0.00031 0.00015 0.00224 0.00240 2.77468 R27 2.64795 -0.00035 0.00014 -0.00193 -0.00179 2.64616 R28 2.61442 0.00004 -0.00017 -0.00008 -0.00025 2.61417 R29 2.60630 -0.00007 -0.00005 -0.00028 -0.00033 2.60597 R30 2.67233 0.00005 -0.00004 0.00021 0.00017 2.67250 R31 1.91673 -0.00003 -0.00004 -0.00003 -0.00007 1.91666 R32 2.85682 0.00014 -0.00002 0.00046 0.00044 2.85726 R33 2.06618 0.00003 -0.00005 0.00024 0.00019 2.06637 R34 2.06644 -0.00006 -0.00022 -0.00018 -0.00040 2.06604 R35 2.92281 -0.00003 -0.00024 -0.00057 -0.00080 2.92202 R36 2.06860 -0.00010 -0.00002 -0.00016 -0.00018 2.06842 R37 2.90428 0.00000 0.00058 -0.00073 -0.00017 2.90411 R38 2.07711 -0.00005 -0.00009 -0.00017 -0.00026 2.07686 R39 2.92511 -0.00009 0.00013 -0.00012 0.00002 2.92513 R40 2.07195 0.00007 -0.00023 0.00035 0.00012 2.07206 R41 2.06123 0.00002 0.00010 -0.00051 -0.00041 2.06082 R42 2.75007 -0.00017 0.00007 -0.00051 -0.00044 2.74963 R43 2.54958 0.00005 0.00003 0.00019 0.00022 2.54980 R44 2.04948 -0.00003 -0.00001 -0.00006 -0.00007 2.04941 R45 2.04393 -0.00000 -0.00010 0.00005 -0.00005 2.04388 A1 1.83526 0.00022 0.00470 -0.00095 0.00375 1.83901 A2 1.79383 0.00021 -0.00014 0.00165 0.00152 1.79535 A3 1.99551 0.00027 -0.00064 0.00048 -0.00017 1.99534 A4 1.83364 -0.00013 0.00068 -0.00077 -0.00010 1.83354 A5 1.91454 -0.00086 -0.00291 -0.00048 -0.00339 1.91115 A6 2.07017 0.00031 -0.00074 -0.00007 -0.00082 2.06935 A7 1.72978 0.00051 0.00153 0.00193 0.00346 1.73325 A8 1.78741 -0.00018 -0.00173 0.00018 -0.00155 1.78586 A9 1.95826 -0.00031 -0.00075 -0.00202 -0.00278 1.95549 A10 1.79634 -0.00039 -0.00034 -0.00225 -0.00258 1.79376 A11 2.05499 0.00009 0.00069 0.00061 0.00130 2.05629 A12 2.08644 0.00029 0.00051 0.00160 0.00210 2.08854 A13 1.82001 -0.00151 -0.00214 0.00013 -0.00201 1.81800 A14 1.81703 0.00042 0.00083 -0.00089 -0.00006 1.81697 A15 1.89847 0.00030 -0.00245 -0.00046 -0.00291 1.89555 A16 1.76541 0.00095 0.00161 0.00167 0.00327 1.76868 A17 2.08806 -0.00015 0.00171 -0.00104 0.00068 2.08874 A18 2.04493 -0.00010 0.00023 0.00058 0.00081 2.04574 A19 2.14309 -0.00078 -0.00250 -0.00038 -0.00288 2.14021 A20 2.00373 -0.00319 -0.01199 0.00018 -0.01181 1.99192 A21 2.10109 -0.00021 0.00175 -0.00053 0.00122 2.10231 A22 1.89915 0.00036 -0.00144 0.00239 0.00095 1.90010 A23 1.93034 0.00015 -0.00217 0.00116 -0.00101 1.92933 A24 1.92828 -0.00141 -0.00222 -0.00143 -0.00365 1.92463 A25 1.94132 0.00003 -0.00036 0.00138 0.00102 1.94234 A26 1.84071 -0.00016 -0.00167 0.00096 -0.00072 1.83999 A27 1.89311 -0.00024 0.00005 -0.00137 -0.00132 1.89179 A28 1.93136 0.00006 -0.00011 0.00260 0.00241 1.93377 A29 2.08028 0.00011 0.00025 0.00040 0.00065 2.08093 A30 2.08769 -0.00006 -0.00032 0.00060 0.00029 2.08797 A31 2.10650 -0.00004 -0.00005 0.00012 0.00006 2.10656 A32 2.24772 -0.00001 -0.00002 -0.00023 -0.00025 2.24747 A33 2.00808 0.00001 -0.00006 0.00015 0.00009 2.00817 A34 2.02708 -0.00000 0.00003 0.00014 0.00017 2.02725 A35 1.89620 0.00031 -0.00036 0.00088 0.00052 1.89672 A36 1.91477 -0.00022 0.00070 -0.00014 0.00056 1.91533 A37 1.89329 0.00000 -0.00069 -0.00030 -0.00098 1.89231 A38 1.91802 0.00014 -0.00002 0.00031 0.00029 1.91832 A39 1.92247 -0.00030 0.00083 -0.00084 -0.00001 1.92246 A40 1.91876 0.00007 -0.00047 0.00008 -0.00038 1.91838 A41 1.90510 0.00002 0.00004 0.00052 0.00057 1.90567 A42 1.88145 -0.00012 0.00031 0.00027 0.00056 1.88200 A43 1.92582 0.00001 -0.00000 -0.00011 -0.00011 1.92572 A44 2.03497 0.00016 0.00011 -0.00051 -0.00039 2.03458 A45 1.84295 -0.00007 -0.00014 -0.00129 -0.00143 1.84152 A46 1.87234 0.00001 -0.00034 0.00111 0.00077 1.87310 A47 1.91523 0.00005 0.00048 -0.00021 0.00028 1.91552 A48 1.84636 0.00001 -0.00041 0.00292 0.00245 1.84881 A49 1.92421 -0.00006 -0.00069 -0.00113 -0.00180 1.92241 A50 1.96268 -0.00005 0.00049 -0.00144 -0.00092 1.96176 A51 1.91446 0.00002 -0.00024 -0.00100 -0.00125 1.91321 A52 1.89991 0.00002 0.00035 0.00095 0.00131 1.90121 A53 1.87226 -0.00017 0.00133 -0.00085 0.00048 1.87273 A54 1.91686 0.00000 -0.00045 0.00051 0.00005 1.91691 A55 1.94076 0.00008 0.00007 -0.00064 -0.00057 1.94018 A56 1.80724 0.00015 -0.00006 0.00082 0.00074 1.80797 A57 1.95465 0.00001 -0.00028 -0.00060 -0.00087 1.95378 A58 1.96564 -0.00008 -0.00053 0.00080 0.00028 1.96592 A59 1.90652 -0.00005 0.00066 -0.00265 -0.00195 1.90457 A60 1.95469 0.00007 -0.00096 0.00011 -0.00084 1.95385 A61 1.95104 -0.00007 -0.00033 -0.00103 -0.00138 1.94967 A62 1.79019 -0.00005 0.00015 0.00126 0.00135 1.79154 A63 1.93544 0.00007 0.00009 0.00159 0.00168 1.93712 A64 1.91986 0.00004 0.00044 0.00092 0.00138 1.92123 A65 2.14824 0.00001 -0.00009 -0.00009 -0.00018 2.14806 A66 2.14063 -0.00011 0.00006 -0.00046 -0.00040 2.14023 A67 1.99419 0.00010 0.00005 0.00053 0.00057 1.99476 A68 2.10158 0.00000 0.00001 -0.00004 -0.00004 2.10155 A69 2.21788 0.00005 -0.00004 0.00025 0.00021 2.21809 A70 1.96372 -0.00005 0.00004 -0.00020 -0.00017 1.96354 A71 2.15803 -0.00000 0.00012 -0.00015 -0.00003 2.15799 A72 1.99813 -0.00000 0.00017 0.00017 0.00035 1.99848 A73 2.12699 0.00000 -0.00029 -0.00002 -0.00031 2.12668 A74 2.09507 0.00001 -0.00008 0.00005 -0.00003 2.09504 A75 2.06619 0.00004 -0.00003 0.00039 0.00035 2.06654 A76 2.12189 -0.00005 0.00011 -0.00043 -0.00032 2.12157 D1 -1.75824 0.00021 0.00083 -0.00026 0.00057 -1.75767 D2 2.60995 0.00020 -0.00145 0.00029 -0.00116 2.60879 D3 0.34272 -0.00054 0.00004 -0.00122 -0.00118 0.34154 D4 -3.12142 -0.00023 -0.02871 0.00103 -0.02767 3.13409 D5 -1.23525 0.00003 -0.02685 0.00221 -0.02464 -1.25989 D6 1.00816 -0.00021 -0.02914 0.00130 -0.02784 0.98032 D7 2.75211 -0.00038 0.01318 -0.00876 0.00442 2.75653 D8 0.83590 -0.00065 0.00788 -0.00808 -0.00019 0.83570 D9 -1.31048 0.00038 0.01169 -0.00676 0.00493 -1.30556 D10 -2.74814 0.00026 -0.00302 -0.00105 -0.00407 -2.75221 D11 -0.90685 -0.00004 -0.00334 -0.00284 -0.00619 -0.91305 D12 1.35211 -0.00001 -0.00441 -0.00198 -0.00638 1.34573 D13 -2.23725 0.00015 0.02209 0.00789 0.02997 -2.20729 D14 2.21199 0.00028 0.02354 0.00767 0.03122 2.24321 D15 -0.12346 0.00017 0.02258 0.00707 0.02966 -0.09380 D16 0.90336 -0.00021 0.00084 0.00788 0.00872 0.91208 D17 2.69270 0.00018 0.00188 0.00936 0.01125 2.70395 D18 -1.27326 0.00017 0.00295 0.00935 0.01231 -1.26095 D19 -1.36280 0.00132 0.03499 0.01134 0.04634 -1.31647 D20 3.07649 0.00065 0.03369 0.00978 0.04348 3.11996 D21 0.88370 0.00035 0.03429 0.00988 0.04415 0.92786 D22 0.85777 -0.00066 -0.04079 0.00280 -0.03799 0.81977 D23 2.74010 -0.00033 -0.04000 0.00244 -0.03756 2.70254 D24 -1.26795 0.00029 -0.03691 0.00398 -0.03293 -1.30089 D25 -1.75561 -0.00067 0.01106 -0.00047 0.01059 -1.74502 D26 2.64291 0.00051 0.01258 -0.00090 0.01168 2.65459 D27 0.34106 -0.00004 0.00870 -0.00137 0.00733 0.34838 D28 2.69873 0.00008 -0.00799 -0.00545 -0.01344 2.68529 D29 0.60162 -0.00015 -0.00816 -0.00629 -0.01445 0.58717 D30 -1.49461 -0.00011 -0.00759 -0.00613 -0.01372 -1.50833 D31 -2.40552 0.00006 0.00462 0.01444 0.01907 -2.38645 D32 -0.45261 0.00014 0.00501 0.01520 0.02020 -0.43242 D33 1.73497 0.00010 0.00404 0.01614 0.02018 1.75515 D34 -2.62985 -0.00005 0.01135 -0.01180 -0.00047 -2.63032 D35 1.68240 0.00001 0.01131 -0.01183 -0.00050 1.68190 D36 -0.48120 -0.00004 0.01171 -0.01235 -0.00064 -0.48184 D37 -2.37185 -0.00006 -0.00230 0.01828 0.01600 -2.35585 D38 -0.14592 0.00007 -0.00193 0.01817 0.01627 -0.12965 D39 1.89354 0.00001 -0.00216 0.01960 0.01745 1.91099 D40 2.56434 -0.00010 0.00197 -0.01974 -0.01778 2.54657 D41 0.44305 -0.00008 0.00137 -0.01964 -0.01829 0.42476 D42 -1.60834 -0.00008 0.00154 -0.02184 -0.02029 -1.62863 D43 1.18102 -0.00004 0.00075 -0.00689 -0.00615 1.17488 D44 -0.95521 -0.00001 0.00022 -0.00730 -0.00707 -0.96228 D45 -3.03186 -0.00006 0.00069 -0.00746 -0.00677 -3.03863 D46 -1.82007 -0.00010 0.00153 -0.01588 -0.01436 -1.83444 D47 2.32687 -0.00007 0.00100 -0.01629 -0.01528 2.31159 D48 0.25023 -0.00012 0.00147 -0.01646 -0.01498 0.23524 D49 0.10702 -0.00004 0.00052 -0.00472 -0.00421 0.10281 D50 -3.05129 -0.00007 0.00170 -0.00664 -0.00495 -3.05624 D51 3.10656 0.00001 -0.00030 0.00441 0.00412 3.11068 D52 -0.05174 -0.00001 0.00088 0.00249 0.00338 -0.04837 D53 3.04890 0.00007 -0.00121 0.00628 0.00506 3.05397 D54 -0.10164 0.00007 -0.00165 0.00716 0.00551 -0.09613 D55 0.04996 -0.00001 -0.00045 -0.00288 -0.00332 0.04664 D56 -3.10059 0.00000 -0.00088 -0.00199 -0.00287 -3.10346 D57 -3.12542 -0.00004 0.00112 -0.00367 -0.00255 -3.12797 D58 0.03280 -0.00002 -0.00006 -0.00176 -0.00182 0.03098 D59 -0.01163 0.00003 -0.00137 -0.00071 -0.00208 -0.01371 D60 -3.13660 0.00005 -0.00254 0.00119 -0.00135 -3.13794 D61 3.13480 -0.00004 -0.00113 -0.00133 -0.00245 3.13234 D62 -0.00716 0.00006 -0.00110 0.00105 -0.00005 -0.00722 D63 0.02126 -0.00011 0.00138 -0.00431 -0.00293 0.01833 D64 -3.12070 -0.00001 0.00140 -0.00193 -0.00053 -3.12123 D65 1.21451 0.00000 -0.01031 -0.00512 -0.01541 1.19910 D66 -3.01872 0.00002 -0.01021 -0.00251 -0.01274 -3.03147 D67 -0.90187 0.00003 -0.00961 -0.00296 -0.01257 -0.91444 D68 -2.97359 0.00001 -0.00969 -0.00456 -0.01423 -2.98783 D69 -0.92364 0.00002 -0.00960 -0.00195 -0.01156 -0.93521 D70 1.19321 0.00003 -0.00899 -0.00240 -0.01139 1.18182 D71 -0.85705 -0.00001 -0.00975 -0.00480 -0.01453 -0.87158 D72 1.19290 0.00001 -0.00965 -0.00218 -0.01186 1.18104 D73 -2.97343 0.00001 -0.00905 -0.00264 -0.01169 -2.98511 D74 1.82096 -0.00004 0.00153 -0.00838 -0.00686 1.81411 D75 -0.20577 -0.00004 0.00152 -0.00898 -0.00746 -0.21322 D76 -2.32815 -0.00004 0.00234 -0.01013 -0.00779 -2.33594 D77 -2.31369 0.00000 0.00191 -0.00784 -0.00593 -2.31963 D78 1.94276 0.00000 0.00190 -0.00844 -0.00653 1.93623 D79 -0.17963 -0.00000 0.00272 -0.00958 -0.00686 -0.18649 D80 -0.25299 0.00001 0.00155 -0.00899 -0.00744 -0.26043 D81 -2.27972 0.00001 0.00154 -0.00959 -0.00804 -2.28776 D82 1.88107 0.00001 0.00236 -0.01073 -0.00837 1.87271 D83 -2.62282 0.00006 0.00039 0.01359 0.01398 -2.60884 D84 -0.54654 0.00009 -0.00034 0.01319 0.01284 -0.53369 D85 1.50247 0.00013 0.00029 0.01566 0.01594 1.51841 D86 1.56996 0.00002 -0.00020 0.01279 0.01259 1.58255 D87 -2.63695 0.00004 -0.00093 0.01239 0.01145 -2.62549 D88 -0.58794 0.00009 -0.00030 0.01486 0.01455 -0.57339 D89 -0.55519 0.00001 -0.00046 0.01434 0.01387 -0.54132 D90 1.52109 0.00004 -0.00119 0.01394 0.01273 1.53382 D91 -2.71309 0.00008 -0.00056 0.01640 0.01583 -2.69726 D92 0.49296 0.00005 -0.00152 -0.00444 -0.00597 0.48700 D93 -1.54921 0.00011 -0.00195 -0.00210 -0.00406 -1.55327 D94 2.67391 0.00004 -0.00233 -0.00502 -0.00734 2.66657 D95 2.48790 -0.00006 -0.00022 -0.00479 -0.00503 2.48287 D96 0.44573 -0.00001 -0.00065 -0.00245 -0.00312 0.44261 D97 -1.61434 -0.00008 -0.00103 -0.00536 -0.00640 -1.62074 D98 -1.68029 0.00000 -0.00089 -0.00457 -0.00546 -1.68575 D99 2.56072 0.00006 -0.00131 -0.00223 -0.00355 2.55717 D100 0.50066 -0.00001 -0.00169 -0.00514 -0.00683 0.49383 D101 3.14102 0.00004 0.00153 0.00151 0.00303 -3.13914 D102 -0.00969 0.00006 0.00088 0.00311 0.00399 -0.00570 D103 -0.00018 -0.00007 0.00150 -0.00106 0.00044 0.00026 D104 3.13230 -0.00004 0.00086 0.00054 0.00140 3.13370 D105 -0.02155 0.00005 -0.00085 0.00209 0.00123 -0.02031 D106 3.12946 0.00002 -0.00019 0.00043 0.00024 3.12970 D107 3.12964 0.00004 -0.00039 0.00114 0.00075 3.13039 D108 -0.00254 0.00001 0.00027 -0.00052 -0.00025 -0.00278 Item Value Threshold Converged? Maximum Force 0.003186 0.002500 NO RMS Force 0.000369 0.001667 YES Maximum Displacement 0.200179 0.010000 NO RMS Displacement 0.035289 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.873089 0.000000 3 P 2.759637 5.208686 0.000000 4 O 1.587742 1.686914 4.086864 0.000000 5 O 1.634085 3.730888 1.653985 2.562480 0.000000 6 O 3.993233 1.585813 6.496259 2.495157 4.929063 7 O 1.584406 4.038281 3.257950 2.480239 2.554503 8 O 3.158727 1.593297 5.590310 2.555674 4.403344 9 O 3.283051 5.302312 1.585771 4.608248 2.556152 10 O 4.066613 6.142233 1.589432 5.108347 2.557977 11 O 8.688465 6.873919 10.847847 7.154036 9.226006 12 O 7.460760 5.486652 9.295457 5.938738 7.667129 13 O 6.656251 4.480530 9.194770 5.132272 7.594959 14 O 1.496963 3.150086 3.129471 2.592269 2.558178 15 O 3.524461 1.473243 5.205394 2.623244 3.790725 16 O 3.084204 5.897845 1.487811 4.530323 2.553359 17 O 8.833518 6.124709 11.217333 7.322957 9.617481 18 O 11.849133 9.395533 14.507831 10.525950 13.025394 19 N 8.922537 6.603645 11.504381 7.427849 9.913209 20 N 10.185205 7.588652 12.754912 8.760010 11.207802 21 C 5.220642 2.638243 7.504276 3.681204 5.885769 22 C 8.008653 5.866038 10.503367 6.474488 8.889102 23 C 6.071448 3.866110 8.395931 4.485837 6.751781 24 C 8.434473 6.256800 10.707758 6.854309 9.059273 25 C 7.388961 5.101684 9.525065 5.806746 7.871654 26 C 9.200689 6.617991 11.722669 7.710376 10.134836 27 C 10.904409 8.471188 13.562560 9.532109 12.047151 28 C 9.630958 7.501028 12.294965 8.213503 10.750251 29 C 10.570144 8.367657 13.270512 9.202935 11.756700 30 H 2.122299 4.866429 2.785092 3.325474 2.609341 31 H 2.706095 2.148549 4.927154 2.644595 3.957427 32 H 4.534509 6.739287 2.143445 5.545330 3.065918 33 H 2.840262 4.700957 2.136694 4.151769 2.615287 34 H 8.453421 6.723779 10.439881 6.936870 8.826107 35 H 8.158356 6.092584 9.868382 6.661222 8.260675 36 H 10.546263 7.842879 13.048732 9.145702 11.519984 37 H 5.184764 2.734975 7.164650 3.705791 5.547173 38 H 5.883883 3.088323 8.191373 4.429441 6.623513 39 H 8.272971 6.421956 10.776857 6.792044 9.194015 40 H 5.674859 3.933105 7.912794 4.123029 6.279965 41 H 9.405115 7.086747 11.662008 7.818787 10.009028 42 H 7.750767 5.217371 9.856596 6.191216 8.218478 43 H 9.540597 7.661540 12.196315 8.157804 10.673474 44 H 11.226038 9.168815 13.955679 9.916401 12.478296 6 7 8 9 10 6 O 0.000000 7 O 4.745782 0.000000 8 O 2.484108 4.217675 0.000000 9 O 6.784930 4.180056 5.400989 0.000000 10 O 7.393837 4.581007 6.782633 2.456006 0.000000 11 O 5.423991 8.843318 7.872687 11.586140 11.340238 12 O 4.400489 7.992827 6.800668 9.915580 9.571523 13 O 2.900044 7.003451 5.059143 9.636902 10.025224 14 O 4.494098 2.649418 2.775444 2.910086 4.559813 15 O 2.620247 4.926378 2.651888 5.127766 5.830787 16 O 7.019607 2.831756 6.109491 2.657903 2.627284 17 O 4.850981 9.537060 6.604192 11.372721 11.911279 18 O 8.145487 12.299219 9.186710 14.540118 15.507201 19 N 5.081046 9.255669 6.943721 11.859611 12.348012 20 N 6.289240 10.745029 7.664827 12.848530 13.627991 21 C 1.452692 6.031395 3.682279 7.787275 8.192688 22 C 4.290591 8.271171 6.464669 11.003195 11.268928 23 C 2.408940 6.566490 4.855965 8.888354 9.055937 24 C 4.778245 8.791812 7.152547 11.264135 11.269854 25 C 3.790450 7.948791 6.180043 10.013441 10.007458 26 C 5.234644 9.751188 6.920157 11.918367 12.526032 27 C 7.139025 11.319006 8.387647 13.682770 14.530117 28 C 5.985851 9.804154 7.643906 12.669670 13.238790 29 C 6.931669 10.790805 8.325799 13.535227 14.270101 30 H 5.688508 0.989741 5.007611 3.833901 4.113373 31 H 3.328748 3.838225 0.986952 4.601314 6.206377 32 H 7.874483 4.753003 7.436927 3.287903 0.972480 33 H 6.205271 3.876621 4.585313 0.984392 3.301675 34 H 5.395232 8.657948 7.878636 11.218587 10.811517 35 H 5.108208 8.789856 7.421368 10.425890 10.042774 36 H 6.667517 11.229737 7.891580 13.038549 13.888024 37 H 2.092614 6.128286 4.066152 7.457318 7.664196 38 H 2.075908 6.791662 3.787313 8.294839 8.922177 39 H 4.841049 8.328010 6.984253 11.390335 11.573018 40 H 2.594458 5.981846 5.045877 8.584212 8.534975 41 H 5.641777 9.831909 7.938217 12.154708 12.190777 42 H 4.033087 8.483149 6.217995 10.188642 10.324570 43 H 6.121790 9.542312 7.838533 12.686491 13.153370 44 H 7.746473 11.337559 9.029863 14.240766 15.011474 11 12 13 14 15 11 O 0.000000 12 O 2.640400 0.000000 13 O 3.207259 3.556006 0.000000 14 O 9.647295 8.390092 7.264231 0.000000 15 O 7.345120 5.483595 5.286433 3.706521 0.000000 16 O 11.200388 9.942673 9.554902 3.540481 6.210371 17 O 4.333353 4.282575 3.033795 9.164879 6.388867 18 O 7.493666 8.548350 6.068844 11.897354 10.040890 19 N 3.584836 4.791642 2.351571 9.391911 7.303866 20 N 5.637078 6.341769 4.185541 10.364562 8.101074 21 C 4.554657 3.236934 2.405971 5.757891 3.012388 22 C 2.386455 3.624501 1.416612 8.669528 6.572911 23 C 3.088957 2.416059 1.429054 6.815503 4.401874 24 C 1.415197 2.466990 2.395663 9.214088 6.672959 25 C 2.425925 1.427626 2.368406 8.148897 5.302952 26 C 4.387457 4.980588 2.978963 9.523858 7.110438 27 C 6.305111 7.413448 4.903809 11.060947 9.147245 28 C 4.419674 6.025465 3.305674 10.062379 8.359654 29 C 5.682974 7.193002 4.452094 10.856269 9.208973 30 H 9.731461 8.822864 7.982872 2.970834 5.606018 31 H 8.729054 7.587315 5.988959 1.939142 2.982233 32 H 11.501311 9.825271 10.379709 5.207838 6.519871 33 H 11.228298 9.650778 9.072225 2.095470 4.662963 34 H 0.977292 1.984710 3.635319 9.482577 7.050298 35 H 3.192695 0.969378 4.296405 9.036633 5.892475 36 H 6.333506 6.731629 4.861442 10.632912 8.210912 37 H 4.885265 2.982090 3.347111 5.793886 2.596936 38 H 4.993542 3.810325 2.590286 6.185190 3.348245 39 H 2.333827 4.181940 2.069432 9.022350 7.260037 40 H 3.037725 2.463975 2.081324 6.621721 4.553523 41 H 2.079800 3.058230 3.234832 10.119127 7.394344 42 H 3.319357 2.092627 2.856411 8.354048 5.231048 43 H 4.236658 6.141922 3.429581 10.076468 8.625026 44 H 6.438774 8.133993 5.305883 11.497002 10.095277 16 17 18 19 20 16 O 0.000000 17 O 11.849388 0.000000 18 O 14.882809 4.569254 0.000000 19 N 11.860525 2.307866 4.061680 0.000000 20 N 13.241775 2.283980 2.286835 2.334796 0.000000 21 C 8.164606 3.745838 7.613943 4.392025 5.537741 22 C 10.840973 2.799008 5.526180 1.468297 3.692959 23 C 8.896353 3.418769 7.218873 3.481152 5.140851 24 C 11.169084 2.922957 6.427802 2.564779 4.404133 25 C 10.130124 2.954802 7.170315 3.462476 4.963527 26 C 12.225755 1.223132 3.591502 1.400289 1.379021 27 C 13.926733 3.619196 1.218577 2.846203 1.414225 28 C 12.517651 3.549323 3.576331 1.383361 2.675291 29 C 13.502020 4.070451 2.395936 2.408846 2.385854 30 H 1.993879 10.500904 13.276046 10.242095 11.729285 31 H 5.425570 7.583215 10.101463 7.911686 8.632657 32 H 2.682776 12.402339 16.015894 12.722697 14.128175 33 H 2.996860 10.777254 13.764537 11.239679 12.146684 34 H 10.855266 4.744205 8.291978 4.369149 6.320749 35 H 10.609958 4.402042 8.777405 5.242507 6.541262 36 H 13.624220 2.470624 2.482146 3.241150 1.014252 37 H 7.970399 4.339823 8.496908 5.258136 6.341436 38 H 8.900196 3.079616 6.874618 4.103036 4.810400 39 H 10.977173 3.843222 5.921195 2.052697 4.386439 40 H 8.313833 4.467313 8.101730 4.219407 6.100600 41 H 12.180414 2.676553 6.038986 2.638364 4.042374 42 H 10.573971 2.327583 6.831549 3.572755 4.553594 43 H 12.306772 4.385582 4.508279 2.081906 3.757069 44 H 14.096421 5.151953 2.704457 3.389709 3.376715 21 22 23 24 25 21 C 0.000000 22 C 3.587251 0.000000 23 C 1.511996 2.342338 0.000000 24 C 3.730923 1.546265 2.408205 0.000000 25 C 2.533540 2.431399 1.536787 1.547912 0.000000 26 C 4.361649 2.474795 3.823665 3.092024 3.593747 27 C 6.576603 4.310541 6.071489 5.252751 6.036703 28 C 5.532716 2.465387 4.611293 3.700138 4.755352 29 C 6.504316 3.729424 5.761992 4.874339 5.869094 30 H 6.949395 9.241436 7.506483 9.725055 8.856487 31 H 4.559547 7.401117 5.734373 8.071113 7.064874 32 H 8.669023 11.576630 9.404263 11.548222 10.342128 33 H 7.279673 10.464423 8.426056 10.827301 9.613691 34 H 4.470530 3.106522 3.112531 1.921857 2.314685 35 H 3.828823 4.244328 3.207480 2.923314 1.962420 36 H 5.849927 4.492372 5.654244 5.024743 5.388321 37 H 1.093475 4.376443 2.146616 4.172061 2.728091 38 H 1.093302 3.659605 2.149485 3.915312 2.843569 39 H 4.359513 1.094561 3.010534 2.144009 3.228115 40 H 2.147061 2.883576 1.099025 2.868597 2.159977 41 H 4.481211 2.204630 3.335220 1.096489 2.214711 42 H 2.620584 2.947162 2.179812 2.178155 1.090541 43 H 5.808670 2.577716 4.735259 3.850591 5.002289 44 H 7.436602 4.589972 6.665094 5.776787 6.842955 26 27 28 29 30 26 C 0.000000 27 C 2.518775 0.000000 28 C 2.419146 2.429652 0.000000 29 C 2.847414 1.455040 1.349294 0.000000 30 H 10.734887 12.303416 10.785220 11.771146 0.000000 31 H 7.905855 9.328736 8.578723 9.252052 4.495704 32 H 12.987054 15.003280 13.585936 14.664939 4.190709 33 H 11.276379 12.942543 12.008394 12.818052 3.691566 34 H 5.013396 7.108826 5.315625 6.574800 9.505885 35 H 5.234650 7.694884 6.525961 7.613000 9.598321 36 H 2.028609 2.072005 3.689366 3.306136 12.203070 37 H 5.137916 7.472537 6.474151 7.462671 6.973065 38 H 3.767540 5.922091 5.264430 6.061433 7.712564 39 H 3.338653 4.713328 2.463670 3.812646 9.281380 40 H 4.782896 6.925673 5.200916 6.442001 6.891894 41 H 2.865892 4.936800 3.753351 4.740310 10.769124 42 H 3.267665 5.785767 4.948999 5.885721 9.390450 43 H 3.360162 3.431902 1.084499 2.130982 10.504956 44 H 3.928923 2.187273 2.125536 1.081574 12.303651 31 32 33 34 35 31 H 0.000000 32 H 6.893585 0.000000 33 H 3.728008 4.112272 0.000000 34 H 8.692407 10.948847 10.931847 0.000000 35 H 8.206252 10.320195 10.188295 2.521519 0.000000 36 H 8.845196 14.439094 12.329692 6.932401 6.818512 37 H 4.820935 8.147316 7.055965 4.585243 3.432079 38 H 4.723392 9.471407 7.712417 5.029714 4.235688 39 H 7.875697 11.805427 10.868613 3.183963 4.879871 40 H 5.822721 8.786628 8.197819 2.909525 3.401370 41 H 8.881678 12.496810 11.706529 2.564233 3.194953 42 H 7.124232 10.741682 9.756215 3.249377 2.187924 43 H 8.733299 13.431294 12.053874 5.168884 6.742203 44 H 9.921146 15.382665 13.505171 7.368834 8.589332 36 37 38 39 40 36 H 0.000000 37 H 6.563766 0.000000 38 H 4.995635 1.790372 0.000000 39 H 5.284282 5.147514 4.580693 0.000000 40 H 6.681180 2.529678 3.053046 3.204854 0.000000 41 H 4.574170 4.867506 4.458823 2.822284 3.917770 42 H 4.790130 2.736463 2.542887 3.921644 3.040613 43 H 4.770624 6.750533 5.730176 2.102783 5.107078 44 H 4.219539 8.424363 7.034068 4.473921 7.260628 41 42 43 44 41 H 0.000000 42 H 2.396640 0.000000 43 H 4.086780 5.409630 0.000000 44 H 5.668791 6.925585 2.487617 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.891822 -0.609855 0.642343 2 15 0 -1.406080 -0.649810 -0.797842 3 15 0 -6.477470 0.164353 0.067347 4 8 0 -2.413318 -0.072962 0.426249 5 8 0 -4.864733 0.518691 -0.028523 6 8 0 0.000345 -0.258621 -0.178375 7 8 0 -4.098561 -0.454708 2.205522 8 8 0 -1.464513 -2.225906 -0.571785 9 8 0 -6.694263 -0.957638 -1.032110 10 8 0 -7.189220 1.411406 -0.614242 11 8 0 3.840902 3.310811 1.210496 12 8 0 2.141866 3.535333 -0.798131 13 8 0 2.693228 0.359227 0.703046 14 8 0 -4.162610 -1.940895 0.013135 15 8 0 -1.757814 -0.088409 -2.113728 16 8 0 -6.817322 -0.120545 1.487529 17 8 0 4.609354 0.137450 -1.638575 18 8 0 7.688775 -2.947309 -0.267622 19 7 0 5.011648 -0.027018 0.627999 20 7 0 6.146595 -1.380979 -0.898420 21 6 0 0.949152 0.529764 -0.945532 22 6 0 3.958863 0.940183 0.962757 23 6 0 1.843860 1.279880 0.015173 24 6 0 4.013390 2.302236 0.232843 25 6 0 2.781575 2.262553 -0.703686 26 6 0 5.206230 -0.389998 -0.710356 27 6 0 6.897243 -2.085105 0.071511 28 6 0 5.686787 -0.681623 1.642575 29 6 0 6.597181 -1.654225 1.428511 30 1 0 -5.068728 -0.418737 2.398053 31 1 0 -2.400745 -2.536190 -0.536161 32 1 0 -7.530252 2.031381 0.052875 33 1 0 -5.997005 -1.648407 -0.956626 34 1 0 3.221540 3.954251 0.813665 35 1 0 2.469050 3.983874 -1.592772 36 1 0 6.299240 -1.650670 -1.864171 37 1 0 0.411491 1.236963 -1.583089 38 1 0 1.544091 -0.149473 -1.561969 39 1 0 4.073685 1.139143 2.032941 40 1 0 1.227700 1.836766 0.734951 41 1 0 4.954604 2.437074 -0.313256 42 1 0 3.068964 1.881797 -1.684356 43 1 0 5.433140 -0.345049 2.641834 44 1 0 7.113497 -2.136448 2.247462 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3229965 0.0462001 0.0437904 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3632.6373486470 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17355283 A.U. after 11 cycles Convg = 0.9195D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001161263 RMS 0.000175475 Step number 39 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.95D-01 RLast= 1.57D-01 DXMaxT set to 5.92D-01 Eigenvalues --- 0.00193 0.00306 0.00368 0.00441 0.00498 Eigenvalues --- 0.00826 0.01083 0.01262 0.01874 0.02370 Eigenvalues --- 0.02412 0.02552 0.02606 0.02629 0.02679 Eigenvalues --- 0.02794 0.02803 0.02848 0.03301 0.03509 Eigenvalues --- 0.03889 0.04339 0.04701 0.05086 0.05259 Eigenvalues --- 0.05393 0.05445 0.05473 0.05576 0.05682 Eigenvalues --- 0.05768 0.05851 0.06097 0.06436 0.06681 Eigenvalues --- 0.06928 0.07589 0.08044 0.08706 0.10727 Eigenvalues --- 0.11622 0.13234 0.13881 0.14485 0.14718 Eigenvalues --- 0.14911 0.15302 0.15361 0.15593 0.15704 Eigenvalues --- 0.15896 0.15968 0.15999 0.16027 0.16060 Eigenvalues --- 0.16249 0.16823 0.17322 0.17543 0.17624 Eigenvalues --- 0.17891 0.18384 0.18719 0.20319 0.21066 Eigenvalues --- 0.21756 0.21973 0.22094 0.22398 0.22636 Eigenvalues --- 0.23287 0.23447 0.23667 0.24345 0.24770 Eigenvalues --- 0.25008 0.25195 0.25946 0.26466 0.27883 Eigenvalues --- 0.28220 0.32972 0.33717 0.33889 0.33908 Eigenvalues --- 0.34311 0.34427 0.35198 0.36422 0.36517 Eigenvalues --- 0.38491 0.39680 0.41415 0.42692 0.45129 Eigenvalues --- 0.47533 0.48490 0.49309 0.50629 0.51307 Eigenvalues --- 0.51389 0.52134 0.54074 0.56036 0.59409 Eigenvalues --- 0.61031 0.61896 0.63810 0.69493 0.74807 Eigenvalues --- 0.77141 0.78116 0.79047 0.88811 0.91172 Eigenvalues --- 0.92891 0.94284 0.95442 0.96400 0.97422 Eigenvalues --- 0.98299 0.99787 0.99934 1.00453 1.02046 Eigenvalues --- 1.086001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.380 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.41388 -0.29234 -0.15859 -0.08398 0.12116 DIIS coeff's: 0.08995 -0.09008 Cosine: 0.824 > 0.500 Length: 1.530 GDIIS step was calculated using 7 of the last 39 vectors. Iteration 1 RMS(Cart)= 0.02396024 RMS(Int)= 0.00011874 Iteration 2 RMS(Cart)= 0.00022973 RMS(Int)= 0.00002076 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002076 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.00040 -0.00069 -0.00030 -0.00090 -0.00120 2.99920 R2 3.08797 -0.00012 -0.00122 -0.00053 -0.00175 3.08622 R3 2.99409 0.00064 0.00038 0.00073 0.00111 2.99521 R4 2.82885 0.00029 0.00046 0.00047 0.00093 2.82978 R5 3.18781 0.00101 0.00115 0.00162 0.00277 3.19057 R6 2.99675 0.00012 -0.00032 0.00016 -0.00017 2.99658 R7 3.01089 -0.00001 -0.00021 -0.00003 -0.00024 3.01065 R8 2.78403 -0.00037 0.00008 -0.00035 -0.00027 2.78376 R9 3.12558 0.00006 0.00156 0.00096 0.00252 3.12810 R10 2.99667 0.00015 -0.00092 0.00036 -0.00056 2.99612 R11 3.00359 0.00063 0.00012 0.00060 0.00071 3.00430 R12 2.81156 -0.00030 -0.00019 -0.00042 -0.00061 2.81094 R13 2.74519 0.00002 0.00012 0.00031 0.00043 2.74562 R14 1.87034 -0.00024 -0.00002 -0.00046 -0.00048 1.86986 R15 1.86507 -0.00051 0.00054 -0.00051 0.00003 1.86509 R16 1.86023 0.00004 -0.00008 0.00047 0.00039 1.86062 R17 1.83772 -0.00010 0.00009 -0.00013 -0.00004 1.83768 R18 2.67433 -0.00001 -0.00017 -0.00010 -0.00027 2.67406 R19 1.84681 -0.00034 -0.00003 -0.00034 -0.00037 1.84644 R20 2.69782 -0.00002 0.00039 0.00031 0.00070 2.69852 R21 1.83186 -0.00009 -0.00002 0.00004 0.00002 1.83188 R22 2.67701 0.00019 -0.00091 -0.00002 -0.00093 2.67608 R23 2.70052 -0.00019 0.00040 -0.00031 0.00007 2.70059 R24 2.31139 0.00000 0.00029 0.00015 0.00043 2.31182 R25 2.30278 -0.00002 0.00001 -0.00003 -0.00002 2.30275 R26 2.77468 0.00002 0.00121 0.00030 0.00151 2.77619 R27 2.64616 -0.00002 -0.00066 -0.00039 -0.00105 2.64511 R28 2.61417 0.00007 -0.00005 0.00002 -0.00003 2.61414 R29 2.60597 0.00002 -0.00002 -0.00010 -0.00012 2.60585 R30 2.67250 0.00006 0.00015 0.00017 0.00032 2.67281 R31 1.91666 0.00000 0.00005 -0.00003 0.00002 1.91668 R32 2.85726 0.00011 0.00014 0.00055 0.00069 2.85795 R33 2.06637 -0.00004 0.00006 -0.00011 -0.00005 2.06632 R34 2.06604 0.00001 -0.00013 0.00000 -0.00012 2.06592 R35 2.92202 0.00010 -0.00018 -0.00016 -0.00031 2.92170 R36 2.06842 -0.00008 -0.00010 -0.00016 -0.00026 2.06816 R37 2.90411 0.00014 -0.00007 0.00043 0.00033 2.90444 R38 2.07686 -0.00000 -0.00013 -0.00001 -0.00014 2.07671 R39 2.92513 0.00000 0.00001 -0.00003 -0.00000 2.92513 R40 2.07206 0.00009 0.00019 0.00028 0.00048 2.07254 R41 2.06082 0.00004 -0.00017 -0.00006 -0.00023 2.06059 R42 2.74963 -0.00002 -0.00005 -0.00017 -0.00022 2.74941 R43 2.54980 -0.00001 0.00007 0.00001 0.00008 2.54988 R44 2.04941 -0.00000 0.00005 -0.00005 0.00001 2.04941 R45 2.04388 0.00002 0.00007 0.00000 0.00007 2.04395 A1 1.83901 0.00018 0.00047 0.00185 0.00231 1.84133 A2 1.79535 0.00009 0.00098 -0.00040 0.00057 1.79592 A3 1.99534 0.00001 -0.00001 0.00074 0.00073 1.99607 A4 1.83354 -0.00023 -0.00004 -0.00025 -0.00030 1.83324 A5 1.91115 -0.00013 -0.00110 -0.00097 -0.00206 1.90908 A6 2.06935 0.00008 -0.00015 -0.00068 -0.00083 2.06852 A7 1.73325 0.00013 0.00120 0.00094 0.00214 1.73539 A8 1.78586 0.00012 -0.00018 0.00009 -0.00009 1.78577 A9 1.95549 -0.00025 -0.00116 -0.00165 -0.00281 1.95268 A10 1.79376 -0.00033 -0.00139 -0.00165 -0.00304 1.79072 A11 2.05629 0.00011 0.00052 0.00081 0.00133 2.05762 A12 2.08854 0.00021 0.00098 0.00136 0.00234 2.09088 A13 1.81800 -0.00048 -0.00117 -0.00171 -0.00288 1.81512 A14 1.81697 0.00001 -0.00011 0.00005 -0.00005 1.81692 A15 1.89555 0.00010 -0.00110 0.00067 -0.00044 1.89512 A16 1.76868 0.00058 0.00189 0.00112 0.00301 1.77169 A17 2.08874 -0.00004 0.00030 0.00006 0.00035 2.08909 A18 2.04574 -0.00021 0.00008 -0.00038 -0.00031 2.04543 A19 2.14021 -0.00010 -0.00083 0.00005 -0.00078 2.13943 A20 1.99192 -0.00022 -0.00394 -0.00007 -0.00401 1.98791 A21 2.10231 -0.00026 0.00016 -0.00036 -0.00020 2.10211 A22 1.90010 0.00023 -0.00010 0.00126 0.00116 1.90126 A23 1.92933 0.00023 0.00016 -0.00030 -0.00014 1.92919 A24 1.92463 -0.00116 -0.00224 -0.00411 -0.00635 1.91828 A25 1.94234 -0.00006 0.00049 -0.00051 -0.00002 1.94233 A26 1.83999 0.00000 0.00015 -0.00030 -0.00015 1.83984 A27 1.89179 0.00002 -0.00039 0.00013 -0.00026 1.89153 A28 1.93377 0.00003 0.00146 0.00073 0.00201 1.93577 A29 2.08093 -0.00007 0.00003 -0.00001 0.00000 2.08093 A30 2.08797 0.00006 0.00036 0.00025 0.00059 2.08857 A31 2.10656 0.00002 0.00009 0.00018 0.00026 2.10681 A32 2.24747 -0.00001 -0.00006 -0.00009 -0.00016 2.24731 A33 2.00817 0.00002 0.00003 0.00017 0.00020 2.00837 A34 2.02725 -0.00001 0.00004 -0.00001 0.00003 2.02728 A35 1.89672 0.00019 0.00035 0.00028 0.00063 1.89735 A36 1.91533 -0.00015 -0.00016 0.00003 -0.00013 1.91520 A37 1.89231 0.00001 -0.00019 -0.00024 -0.00043 1.89188 A38 1.91832 0.00004 0.00008 0.00002 0.00010 1.91842 A39 1.92246 -0.00016 -0.00006 -0.00052 -0.00058 1.92188 A40 1.91838 0.00007 -0.00002 0.00042 0.00040 1.91877 A41 1.90567 0.00011 0.00050 0.00112 0.00164 1.90732 A42 1.88200 -0.00007 0.00017 -0.00002 0.00008 1.88209 A43 1.92572 -0.00004 -0.00011 -0.00091 -0.00100 1.92471 A44 2.03458 -0.00004 -0.00058 -0.00027 -0.00081 2.03377 A45 1.84152 0.00000 -0.00059 -0.00017 -0.00078 1.84074 A46 1.87310 0.00004 0.00061 0.00016 0.00076 1.87386 A47 1.91552 -0.00004 -0.00012 -0.00010 -0.00020 1.91532 A48 1.84881 0.00008 0.00140 0.00099 0.00228 1.85109 A49 1.92241 -0.00002 -0.00059 -0.00037 -0.00093 1.92148 A50 1.96176 -0.00006 -0.00056 -0.00071 -0.00121 1.96055 A51 1.91321 0.00012 -0.00016 0.00055 0.00036 1.91357 A52 1.90121 -0.00009 0.00006 -0.00036 -0.00029 1.90093 A53 1.87273 -0.00005 -0.00013 -0.00064 -0.00077 1.87196 A54 1.91691 0.00001 0.00008 0.00013 0.00020 1.91711 A55 1.94018 -0.00001 -0.00041 0.00027 -0.00015 1.94003 A56 1.80797 0.00005 0.00048 0.00050 0.00093 1.80891 A57 1.95378 0.00002 -0.00017 -0.00008 -0.00023 1.95356 A58 1.96592 -0.00002 0.00021 -0.00018 0.00004 1.96596 A59 1.90457 -0.00000 -0.00084 0.00020 -0.00059 1.90398 A60 1.95385 0.00006 -0.00018 0.00047 0.00031 1.95416 A61 1.94967 -0.00002 -0.00039 -0.00075 -0.00116 1.94850 A62 1.79154 -0.00005 0.00077 0.00022 0.00089 1.79243 A63 1.93712 -0.00000 0.00049 -0.00038 0.00012 1.93724 A64 1.92123 0.00001 0.00025 0.00032 0.00060 1.92183 A65 2.14806 0.00000 -0.00006 0.00004 -0.00002 2.14804 A66 2.14023 -0.00000 -0.00013 -0.00008 -0.00022 2.14001 A67 1.99476 0.00000 0.00019 0.00006 0.00025 1.99501 A68 2.10155 -0.00001 -0.00002 -0.00004 -0.00006 2.10149 A69 2.21809 0.00001 0.00013 0.00003 0.00017 2.21826 A70 1.96354 -0.00000 -0.00012 0.00002 -0.00010 1.96344 A71 2.15799 -0.00003 -0.00003 -0.00015 -0.00017 2.15782 A72 1.99848 -0.00001 0.00005 0.00002 0.00008 1.99856 A73 2.12668 0.00004 -0.00002 0.00013 0.00010 2.12678 A74 2.09504 0.00003 0.00003 0.00005 0.00007 2.09511 A75 2.06654 0.00001 0.00009 0.00018 0.00027 2.06681 A76 2.12157 -0.00003 -0.00011 -0.00023 -0.00034 2.12123 D1 -1.75767 -0.00013 -0.00335 -0.00388 -0.00722 -1.76489 D2 2.60879 0.00002 -0.00383 -0.00408 -0.00791 2.60088 D3 0.34154 -0.00017 -0.00439 -0.00339 -0.00778 0.33376 D4 3.13409 0.00015 -0.01097 0.00435 -0.00662 3.12747 D5 -1.25989 0.00024 -0.00974 0.00450 -0.00524 -1.26513 D6 0.98032 0.00011 -0.01063 0.00289 -0.00774 0.97258 D7 2.75653 -0.00026 0.00190 -0.00428 -0.00238 2.75415 D8 0.83570 -0.00041 0.00105 -0.00606 -0.00501 0.83069 D9 -1.30556 -0.00011 0.00263 -0.00412 -0.00149 -1.30705 D10 -2.75221 0.00011 -0.00244 0.00695 0.00451 -2.74770 D11 -0.91305 -0.00017 -0.00361 0.00549 0.00188 -0.91117 D12 1.34573 0.00002 -0.00322 0.00622 0.00300 1.34873 D13 -2.20729 0.00022 0.01367 0.00097 0.01464 -2.19265 D14 2.24321 0.00014 0.01384 0.00100 0.01484 2.25805 D15 -0.09380 0.00007 0.01336 0.00000 0.01336 -0.08044 D16 0.91208 -0.00003 0.00705 -0.00117 0.00588 0.91796 D17 2.70395 0.00006 0.00789 -0.00060 0.00730 2.71125 D18 -1.26095 0.00006 0.00808 0.00006 0.00814 -1.25280 D19 -1.31647 0.00038 0.01809 -0.00024 0.01784 -1.29863 D20 3.11996 -0.00010 0.01646 -0.00090 0.01555 3.13552 D21 0.92786 0.00009 0.01703 -0.00085 0.01619 0.94405 D22 0.81977 -0.00012 -0.01273 -0.00778 -0.02051 0.79927 D23 2.70254 -0.00006 -0.01255 -0.00786 -0.02042 2.68212 D24 -1.30089 0.00017 -0.01050 -0.00729 -0.01779 -1.31868 D25 -1.74502 -0.00021 0.00415 -0.00561 -0.00147 -1.74649 D26 2.65459 0.00011 0.00480 -0.00416 0.00065 2.65524 D27 0.34838 -0.00020 0.00271 -0.00495 -0.00224 0.34614 D28 2.68529 -0.00008 -0.00590 -0.00665 -0.01255 2.67274 D29 0.58717 -0.00015 -0.00612 -0.00687 -0.01299 0.57419 D30 -1.50833 -0.00015 -0.00588 -0.00725 -0.01313 -1.52146 D31 -2.38645 -0.00005 0.00783 -0.00902 -0.00116 -2.38762 D32 -0.43242 -0.00001 0.00836 -0.00871 -0.00037 -0.43279 D33 1.75515 -0.00004 0.00838 -0.00866 -0.00028 1.75487 D34 -2.63032 -0.00007 -0.00429 0.00296 -0.00137 -2.63169 D35 1.68190 -0.00005 -0.00464 0.00232 -0.00228 1.67962 D36 -0.48184 -0.00010 -0.00452 0.00211 -0.00242 -0.48426 D37 -2.35585 0.00007 0.00868 0.00420 0.01290 -2.34296 D38 -0.12965 0.00005 0.00840 0.00460 0.01304 -0.11661 D39 1.91099 0.00003 0.00917 0.00428 0.01346 1.92444 D40 2.54657 -0.00011 -0.00947 -0.00583 -0.01531 2.53126 D41 0.42476 -0.00006 -0.00956 -0.00550 -0.01511 0.40965 D42 -1.62863 0.00000 -0.01012 -0.00545 -0.01558 -1.64421 D43 1.17488 -0.00001 -0.00281 -0.00105 -0.00388 1.17100 D44 -0.96228 0.00003 -0.00302 -0.00174 -0.00473 -0.96702 D45 -3.03863 -0.00000 -0.00301 -0.00165 -0.00465 -3.04328 D46 -1.83444 -0.00006 -0.00662 -0.00473 -0.01137 -1.84580 D47 2.31159 -0.00002 -0.00683 -0.00541 -0.01222 2.29937 D48 0.23524 -0.00005 -0.00682 -0.00532 -0.01214 0.22310 D49 0.10281 -0.00005 -0.00184 -0.00280 -0.00464 0.09817 D50 -3.05624 -0.00003 -0.00207 -0.00182 -0.00389 -3.06012 D51 3.11068 0.00000 0.00204 0.00092 0.00295 3.11363 D52 -0.04837 0.00003 0.00180 0.00191 0.00371 -0.04466 D53 3.05397 0.00003 0.00208 0.00255 0.00463 3.05860 D54 -0.09613 0.00004 0.00260 0.00293 0.00554 -0.09059 D55 0.04664 -0.00001 -0.00178 -0.00117 -0.00295 0.04368 D56 -3.10346 0.00000 -0.00126 -0.00078 -0.00205 -3.10551 D57 -3.12797 -0.00001 -0.00112 -0.00070 -0.00182 -3.12980 D58 0.03098 -0.00004 -0.00089 -0.00169 -0.00258 0.02841 D59 -0.01371 0.00007 -0.00104 0.00259 0.00156 -0.01216 D60 -3.13794 0.00004 -0.00080 0.00160 0.00080 -3.13714 D61 3.13234 0.00005 -0.00092 0.00286 0.00193 3.13427 D62 -0.00722 0.00003 -0.00016 0.00054 0.00038 -0.00684 D63 0.01833 -0.00003 -0.00101 -0.00047 -0.00148 0.01685 D64 -3.12123 -0.00005 -0.00025 -0.00278 -0.00304 -3.12426 D65 1.19910 0.00008 0.00276 0.00416 0.00696 1.20606 D66 -3.03147 0.00011 0.00408 0.00488 0.00893 -3.02254 D67 -0.91444 0.00004 0.00368 0.00433 0.00800 -0.90644 D68 -2.98783 0.00003 0.00284 0.00438 0.00725 -2.98058 D69 -0.93521 0.00007 0.00415 0.00510 0.00922 -0.92599 D70 1.18182 0.00000 0.00375 0.00455 0.00830 1.19012 D71 -0.87158 0.00004 0.00282 0.00458 0.00744 -0.86414 D72 1.18104 0.00008 0.00414 0.00530 0.00940 1.19045 D73 -2.98511 0.00001 0.00374 0.00475 0.00848 -2.97663 D74 1.81411 -0.00001 -0.00350 -0.00172 -0.00523 1.80888 D75 -0.21322 -0.00003 -0.00375 -0.00183 -0.00557 -0.21879 D76 -2.33594 -0.00004 -0.00421 -0.00187 -0.00608 -2.34202 D77 -2.31963 0.00005 -0.00311 -0.00044 -0.00356 -2.32318 D78 1.93623 0.00004 -0.00336 -0.00055 -0.00390 1.93233 D79 -0.18649 0.00002 -0.00382 -0.00059 -0.00441 -0.19090 D80 -0.26043 0.00006 -0.00379 -0.00072 -0.00450 -0.26493 D81 -2.28776 0.00004 -0.00404 -0.00082 -0.00484 -2.29260 D82 1.87271 0.00003 -0.00449 -0.00087 -0.00535 1.86735 D83 -2.60884 0.00000 0.00704 0.00342 0.01047 -2.59837 D84 -0.53369 0.00005 0.00686 0.00417 0.01103 -0.52267 D85 1.51841 0.00004 0.00779 0.00449 0.01227 1.53068 D86 1.58255 0.00003 0.00662 0.00332 0.00994 1.59248 D87 -2.62549 0.00008 0.00643 0.00407 0.01049 -2.61500 D88 -0.57339 0.00007 0.00736 0.00438 0.01173 -0.56166 D89 -0.54132 -0.00002 0.00714 0.00334 0.01047 -0.53085 D90 1.53382 0.00003 0.00696 0.00409 0.01103 1.54485 D91 -2.69726 0.00002 0.00789 0.00441 0.01227 -2.68499 D92 0.48700 -0.00002 -0.00254 -0.00045 -0.00299 0.48401 D93 -1.55327 -0.00002 -0.00192 -0.00102 -0.00295 -1.55622 D94 2.66657 0.00000 -0.00300 -0.00084 -0.00383 2.66274 D95 2.48287 -0.00004 -0.00241 -0.00088 -0.00332 2.47956 D96 0.44261 -0.00004 -0.00179 -0.00145 -0.00327 0.43934 D97 -1.62074 -0.00002 -0.00287 -0.00127 -0.00416 -1.62489 D98 -1.68575 -0.00001 -0.00220 -0.00076 -0.00298 -1.68872 D99 2.55717 -0.00001 -0.00158 -0.00133 -0.00293 2.55424 D100 0.49383 0.00002 -0.00266 -0.00115 -0.00382 0.49001 D101 -3.13914 -0.00004 0.00117 -0.00209 -0.00092 -3.14006 D102 -0.00570 -0.00005 0.00135 -0.00212 -0.00076 -0.00647 D103 0.00026 -0.00001 0.00034 0.00042 0.00076 0.00102 D104 3.13370 -0.00002 0.00053 0.00039 0.00092 3.13461 D105 -0.02031 0.00001 0.00061 -0.00009 0.00052 -0.01979 D106 3.12970 0.00001 0.00041 -0.00006 0.00036 3.13006 D107 3.13039 -0.00001 0.00005 -0.00050 -0.00045 3.12994 D108 -0.00278 -0.00000 -0.00015 -0.00047 -0.00061 -0.00340 Item Value Threshold Converged? Maximum Force 0.001161 0.002500 YES RMS Force 0.000175 0.001667 YES Maximum Displacement 0.107042 0.010000 NO RMS Displacement 0.023914 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.873223 0.000000 3 P 2.756398 5.209966 0.000000 4 O 1.587107 1.688378 4.086508 0.000000 5 O 1.633159 3.737018 1.655319 2.563494 0.000000 6 O 3.994370 1.585724 6.499862 2.498495 4.936023 7 O 1.584995 4.037702 3.257359 2.480768 2.553935 8 O 3.157667 1.593169 5.586033 2.556646 4.407182 9 O 3.264002 5.286478 1.585477 4.592104 2.554120 10 O 4.065044 6.145327 1.589809 5.111589 2.559283 11 O 8.681122 6.875739 10.843646 7.148629 9.219559 12 O 7.431548 5.478971 9.268673 5.912197 7.637851 13 O 6.659585 4.485970 9.198569 5.135872 7.599268 14 O 1.497455 3.148831 3.118013 2.592749 2.555938 15 O 3.523102 1.473102 5.208053 2.621909 3.797345 16 O 3.088265 5.903319 1.487487 4.534334 2.553815 17 O 8.805232 6.094331 11.184161 7.293966 9.585461 18 O 11.868984 9.396222 14.519457 10.539804 13.037134 19 N 8.928693 6.602401 11.507761 7.432209 9.916470 20 N 10.183748 7.576063 12.746344 8.755566 11.200311 21 C 5.217148 2.638205 7.504368 3.677786 5.887013 22 C 8.013002 5.869380 10.507709 6.478625 8.892903 23 C 6.062060 3.864018 8.389633 4.477155 6.745129 24 C 8.426202 6.255199 10.699900 6.846842 9.050029 25 C 7.371681 5.096498 9.508496 5.790418 7.853736 26 C 9.191969 6.602761 11.709002 7.699893 10.121969 27 C 10.921800 8.472015 13.572991 9.544561 12.057660 28 C 9.658849 7.514818 12.319621 8.237581 10.773854 29 C 10.602105 8.381203 13.297570 9.229337 11.782589 30 H 2.123459 4.866669 2.784969 3.325638 2.607781 31 H 2.707663 2.148345 4.921693 2.647800 3.961605 32 H 4.538088 6.747779 2.143759 5.554342 3.067807 33 H 2.804396 4.664402 2.132215 4.114661 2.598307 34 H 8.439824 6.724691 10.430178 6.926120 8.813786 35 H 8.126002 6.084037 9.835769 6.631996 8.225739 36 H 10.536181 7.822611 13.029856 9.133021 11.502981 37 H 5.176280 2.731095 7.161642 3.697274 5.544213 38 H 5.887438 3.093928 8.197295 4.432099 6.631369 39 H 8.287884 6.433146 10.793471 6.806867 9.209564 40 H 5.656561 3.925365 7.900439 4.106442 6.266452 41 H 9.395310 7.082976 11.650642 7.809484 9.996379 42 H 7.732003 5.209824 9.835092 6.172863 8.196199 43 H 9.579624 7.684916 12.233837 8.192771 10.709064 44 H 11.270798 9.190591 13.996074 9.953764 12.516408 6 7 8 9 10 6 O 0.000000 7 O 4.746303 0.000000 8 O 2.480922 4.212159 0.000000 9 O 6.770055 4.163156 5.376689 0.000000 10 O 7.402961 4.587760 6.778615 2.459097 0.000000 11 O 5.429793 8.833662 7.876781 11.571274 11.345966 12 O 4.399930 7.958584 6.798956 9.886211 9.551800 13 O 2.905095 7.004805 5.069142 9.625065 10.034884 14 O 4.493959 2.649695 2.775282 2.876266 4.545131 15 O 2.621095 4.925993 2.653455 5.118243 5.832937 16 O 7.026297 2.836241 6.111186 2.657639 2.627091 17 O 4.823351 9.512943 6.589062 11.324551 11.876930 18 O 8.143570 12.328501 9.204905 14.529368 15.513211 19 N 5.079323 9.265917 6.951943 11.844198 12.353774 20 N 6.276656 10.750366 7.668073 12.820389 13.616044 21 C 1.452920 6.026858 3.685573 7.773665 8.197573 22 C 4.294672 8.276398 6.473526 10.991212 11.279023 23 C 2.409970 6.555109 4.857399 8.869482 9.056718 24 C 4.780231 8.782872 7.157805 11.244823 11.267847 25 C 3.790273 7.929444 6.183306 9.988783 9.995616 26 C 5.219971 9.747246 6.918666 11.887047 12.511599 27 C 7.137594 11.344575 8.404110 13.671509 14.537045 28 C 5.997031 9.838221 7.667311 12.672995 13.265262 29 C 6.941509 10.830875 8.352158 13.539777 14.296258 30 H 5.689305 0.989486 5.003567 3.821507 4.119890 31 H 3.327385 3.836294 0.986966 4.573838 6.198897 32 H 7.890397 4.766647 7.438367 3.290551 0.972457 33 H 6.167800 3.845596 4.545329 0.984599 3.298135 34 H 5.401353 8.640217 7.881336 11.201517 10.812446 35 H 5.107461 8.752663 7.421823 10.393504 10.014212 36 H 6.648687 11.226920 7.889151 13.000760 13.863626 37 H 2.092702 6.120442 4.065681 7.443166 7.666004 38 H 2.075746 6.792797 3.799219 8.287309 8.930502 39 H 4.852402 8.344278 6.996853 11.388711 11.597983 40 H 2.592451 5.960872 5.037220 8.559470 8.533712 41 H 5.641862 9.822538 7.944268 12.132424 12.182960 42 H 4.031052 8.463817 6.224530 10.159939 10.303350 43 H 6.141838 9.587658 7.868498 12.701950 13.194903 44 H 7.762824 11.391909 9.064498 14.257333 15.050851 11 12 13 14 15 11 O 0.000000 12 O 2.640212 0.000000 13 O 3.203242 3.554829 0.000000 14 O 9.644554 8.369127 7.272033 0.000000 15 O 7.347569 5.479950 5.289968 3.702059 0.000000 16 O 11.193695 9.910493 9.560947 3.541827 6.215913 17 O 4.338406 4.281719 3.029139 9.141392 6.348234 18 O 7.491612 8.545732 6.075593 11.922539 10.024437 19 N 3.585583 4.791060 2.353203 9.401773 7.293892 20 N 5.638009 6.339781 4.188112 10.367714 8.074276 21 C 4.557634 3.241806 2.406139 5.756319 3.013166 22 C 2.385529 3.624446 1.416120 8.677633 6.571944 23 C 3.091922 2.415997 1.429092 6.810240 4.400719 24 C 1.415051 2.467548 2.395211 9.211241 6.668624 25 C 2.425982 1.427997 2.370616 8.138407 5.296736 26 C 4.389764 4.979443 2.978788 9.519639 7.084280 27 C 6.303492 7.411313 4.909964 11.083187 9.132814 28 C 4.415994 6.024255 3.312985 10.093844 8.362521 29 C 5.679041 7.191106 4.460370 10.892603 9.208808 30 H 9.719472 8.785622 7.983439 2.972327 5.606663 31 H 8.732779 7.581416 5.999896 1.940466 2.980953 32 H 11.512574 9.806843 10.395878 5.198689 6.525695 33 H 11.189254 9.599082 9.038861 2.048734 4.633709 34 H 0.977095 1.984472 3.631927 9.474481 7.054048 35 H 3.189972 0.969389 4.297336 9.013776 5.886273 36 H 6.335121 6.729359 4.863313 10.627591 8.174802 37 H 4.890149 2.987478 3.346840 5.786173 2.594089 38 H 4.992233 3.821286 2.586843 6.191925 3.353959 39 H 2.334116 4.183836 2.068195 9.039236 7.267949 40 H 3.048548 2.460257 2.080638 6.606746 4.550202 41 H 2.079762 3.060253 3.236309 10.115429 7.385445 42 H 3.318824 2.092050 2.864707 8.343231 5.217965 43 H 4.230863 6.141087 3.437760 10.118142 8.638783 44 H 6.432922 8.131797 5.315606 11.546310 10.102618 16 17 18 19 20 16 O 0.000000 17 O 11.823619 0.000000 18 O 14.910549 4.569378 0.000000 19 N 11.871539 2.307554 4.061508 0.000000 20 N 13.245163 2.283987 2.286934 2.334464 0.000000 21 C 8.166163 3.711324 7.598240 4.379835 5.514769 22 C 10.848825 2.798779 5.527199 1.469095 3.693532 23 C 8.890023 3.402874 7.216647 3.478867 5.133664 24 C 11.161826 2.927751 6.424974 2.564664 4.403919 25 C 10.112790 2.950716 7.167215 3.461260 4.960050 26 C 12.220937 1.223363 3.591482 1.399734 1.378958 27 C 13.951181 3.619371 1.218565 2.846059 1.414392 28 C 12.552562 3.549239 3.576363 1.383344 2.675222 29 C 13.542349 4.070440 2.395917 2.408759 2.385811 30 H 1.998640 10.475541 13.306277 10.251714 11.734321 31 H 5.428601 7.566477 10.123607 7.921938 8.637162 32 H 2.682227 12.374410 16.031677 12.736854 14.124585 33 H 2.998833 10.711073 13.739667 11.204213 12.102343 34 H 10.840532 4.747593 8.289039 4.369310 6.320415 35 H 10.572163 4.405501 8.774149 5.242027 6.540397 36 H 13.618079 2.470661 2.482267 3.240815 1.014262 37 H 7.967930 4.297845 8.472655 5.242752 6.310550 38 H 8.908439 3.038187 6.847344 4.080251 4.776912 39 H 10.996943 3.843256 5.920651 2.052693 4.386085 40 H 8.299146 4.455375 8.105942 4.224418 6.098796 41 H 12.170929 2.689639 6.033402 2.637892 4.043091 42 H 10.554096 2.325729 6.829414 3.573409 4.551468 43 H 12.353877 4.385425 4.508356 2.081943 3.756997 44 H 14.151806 5.151992 2.704768 3.389557 3.376850 21 22 23 24 25 21 C 0.000000 22 C 3.583589 0.000000 23 C 1.512362 2.343583 0.000000 24 C 3.728472 1.546099 2.409200 0.000000 25 C 2.532962 2.432161 1.536964 1.547911 0.000000 26 C 4.337838 2.475017 3.814779 3.093559 3.590748 27 C 6.561773 4.311553 6.069476 5.250312 6.034038 28 C 5.529466 2.466494 4.615368 3.696296 4.754668 29 C 6.498477 3.730591 5.765024 4.870158 5.867561 30 H 6.944895 9.245561 7.494187 9.714146 8.835109 31 H 4.561853 7.411332 5.735034 8.075493 7.065389 32 H 8.679201 11.594131 9.410525 11.551610 10.333908 33 H 7.243787 10.430447 8.384276 10.785633 9.567372 34 H 4.476490 3.105869 3.116060 1.921489 2.314735 35 H 3.833275 4.244213 3.207684 2.922686 1.962579 36 H 5.822186 4.492867 5.644578 5.025175 5.384183 37 H 1.093449 4.371935 2.146993 4.167623 2.723301 38 H 1.093236 3.648284 2.149337 3.909741 2.846723 39 H 4.362332 1.094423 3.016721 2.144338 3.230797 40 H 2.147589 2.891551 1.098950 2.875408 2.159863 41 H 4.475956 2.204511 3.335584 1.096741 2.214933 42 H 2.616131 2.950436 2.179959 2.178499 1.090417 43 H 5.813036 2.578699 4.743712 3.845611 5.002752 44 H 7.435193 4.591051 6.670748 5.771301 6.841667 26 27 28 29 30 26 C 0.000000 27 C 2.518770 0.000000 28 C 2.418824 2.429639 0.000000 29 C 2.847166 1.454923 1.349339 0.000000 30 H 10.730196 12.329468 10.819314 11.811911 0.000000 31 H 7.904780 9.348709 8.606510 9.283543 4.495142 32 H 12.980225 15.019710 13.622136 14.701305 4.202863 33 H 11.226910 12.915463 11.992273 12.805078 3.670403 34 H 5.014437 7.106457 5.312353 6.570893 9.485310 35 H 5.235392 7.692244 6.523021 7.609279 9.557381 36 H 2.028686 2.072182 3.689337 3.306129 12.199759 37 H 5.108046 7.450411 6.467497 7.451706 6.965124 38 H 3.734123 5.895360 5.248448 6.042437 7.714266 39 H 3.338326 4.712806 2.462854 3.811902 9.296676 40 H 4.779389 6.930342 5.213582 6.453296 6.869907 41 H 2.870630 4.931865 3.744953 4.731194 10.757555 42 H 3.266718 5.784289 4.949746 5.885399 9.368879 43 H 3.359801 3.431901 1.084502 2.131085 10.550435 44 H 3.928716 2.187367 2.125407 1.081611 12.359467 31 32 33 34 35 31 H 0.000000 32 H 6.891722 0.000000 33 H 3.687298 4.109554 0.000000 34 H 8.693572 10.953771 10.890447 0.000000 35 H 8.201378 10.291372 10.135142 2.517727 0.000000 36 H 8.842891 14.422580 12.277206 6.932485 6.818153 37 H 4.818390 8.153678 7.018899 4.594094 3.434039 38 H 4.733985 9.484441 7.684683 5.033711 4.248959 39 H 7.891208 11.839059 10.843726 3.185244 4.880423 40 H 5.813518 8.791427 8.148510 2.918874 3.397434 41 H 8.886353 12.494063 11.662944 2.563875 3.195827 42 H 7.126785 10.723429 9.708245 3.247911 2.187367 43 H 8.768905 13.483220 12.048685 5.164412 6.738643 44 H 9.962688 15.433134 13.504557 7.363352 8.584438 36 37 38 39 40 36 H 0.000000 37 H 6.526051 0.000000 38 H 4.958873 1.790545 0.000000 39 H 5.284011 5.151808 4.573152 0.000000 40 H 6.675682 2.533567 3.052613 3.220898 0.000000 41 H 4.576830 4.857927 4.450713 2.820695 3.923682 42 H 4.787126 2.720514 2.546721 3.925410 3.038615 43 H 4.770597 6.753274 5.721051 2.101594 5.125572 44 H 4.219771 8.418194 7.018701 4.472799 7.275364 41 42 43 44 41 H 0.000000 42 H 2.396546 0.000000 43 H 4.075978 5.411323 0.000000 44 H 5.656962 6.925394 2.487463 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.894998 -0.588739 0.651280 2 15 0 -1.403159 -0.677521 -0.776400 3 15 0 -6.476881 0.167918 0.052049 4 8 0 -2.414258 -0.062939 0.428004 5 8 0 -4.863886 0.527333 -0.043593 6 8 0 0.003866 -0.282305 -0.161092 7 8 0 -4.105361 -0.401939 2.211108 8 8 0 -1.471006 -2.246641 -0.509101 9 8 0 -6.675083 -0.991767 -1.010769 10 8 0 -7.189613 1.389266 -0.674463 11 8 0 3.836087 3.325198 1.174070 12 8 0 2.120879 3.517478 -0.823882 13 8 0 2.695334 0.366786 0.718826 14 8 0 -4.171379 -1.931285 0.048326 15 8 0 -1.747548 -0.145903 -2.106364 16 8 0 -6.825309 -0.072008 1.478110 17 8 0 4.578434 0.107481 -1.639644 18 8 0 7.705446 -2.926727 -0.263203 19 7 0 5.015247 -0.015779 0.622834 20 7 0 6.138738 -1.386019 -0.897011 21 6 0 0.954767 0.494802 -0.937538 22 6 0 3.962371 0.952992 0.956265 23 6 0 1.840134 1.268694 0.013490 24 6 0 4.006211 2.305277 0.208052 25 6 0 2.768841 2.249177 -0.720277 26 6 0 5.193421 -0.399371 -0.711469 27 6 0 6.910958 -2.066229 0.073296 28 6 0 5.713149 -0.644987 1.638055 29 6 0 6.628961 -1.613171 1.426817 30 1 0 -5.075353 -0.355700 2.401004 31 1 0 -2.408991 -2.551846 -0.475410 32 1 0 -7.539615 2.027909 -0.030021 33 1 0 -5.960449 -1.661961 -0.912927 34 1 0 3.212227 3.961334 0.773016 35 1 0 2.442215 3.960371 -1.624072 36 1 0 6.280143 -1.670054 -1.860368 37 1 0 0.418427 1.186213 -1.593222 38 1 0 1.557085 -0.194423 -1.535323 39 1 0 4.088225 1.165399 2.022476 40 1 0 1.217296 1.831176 0.722981 41 1 0 4.943766 2.436880 -0.345584 42 1 0 3.051795 1.861003 -1.699189 43 1 0 5.472297 -0.292618 2.635036 44 1 0 7.162922 -2.075306 2.246083 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3247963 0.0461907 0.0437928 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3633.7646766484 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17356636 A.U. after 11 cycles Convg = 0.7387D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001564747 RMS 0.000183486 Step number 40 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.97D-01 RLast= 8.78D-02 DXMaxT set to 5.92D-01 Eigenvalues --- 0.00166 0.00315 0.00369 0.00430 0.00508 Eigenvalues --- 0.00940 0.01091 0.01251 0.01835 0.02282 Eigenvalues --- 0.02372 0.02544 0.02608 0.02639 0.02694 Eigenvalues --- 0.02796 0.02813 0.02867 0.03292 0.03490 Eigenvalues --- 0.03790 0.04344 0.04700 0.05087 0.05254 Eigenvalues --- 0.05393 0.05439 0.05479 0.05574 0.05676 Eigenvalues --- 0.05768 0.05864 0.06109 0.06442 0.06681 Eigenvalues --- 0.06905 0.07579 0.08034 0.08711 0.10749 Eigenvalues --- 0.11622 0.13210 0.13843 0.14464 0.14718 Eigenvalues --- 0.14972 0.15312 0.15382 0.15602 0.15680 Eigenvalues --- 0.15920 0.15943 0.15996 0.16052 0.16136 Eigenvalues --- 0.16302 0.16540 0.16885 0.17538 0.17584 Eigenvalues --- 0.17811 0.18129 0.18676 0.20307 0.21215 Eigenvalues --- 0.21665 0.21939 0.22141 0.22407 0.22420 Eigenvalues --- 0.23093 0.23388 0.23567 0.24310 0.24729 Eigenvalues --- 0.25029 0.25308 0.26156 0.27307 0.28142 Eigenvalues --- 0.28253 0.33003 0.33720 0.33892 0.33939 Eigenvalues --- 0.34314 0.34440 0.35198 0.36451 0.36552 Eigenvalues --- 0.38569 0.39776 0.41605 0.42893 0.45083 Eigenvalues --- 0.47606 0.48491 0.49302 0.50643 0.51298 Eigenvalues --- 0.51379 0.52022 0.54238 0.56158 0.59472 Eigenvalues --- 0.61030 0.61913 0.63835 0.70224 0.76162 Eigenvalues --- 0.77160 0.78184 0.79540 0.87382 0.91077 Eigenvalues --- 0.92693 0.94396 0.95450 0.96441 0.97424 Eigenvalues --- 0.98301 0.99777 0.99915 1.00246 1.01922 Eigenvalues --- 1.116991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.366 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.20807 -0.19413 -0.17136 0.19782 -0.09417 DIIS coeff's: 0.01467 0.02489 0.02796 -0.15715 0.19762 DIIS coeff's: -0.04293 0.03051 -0.01896 -0.04851 0.01379 DIIS coeff's: 0.03005 -0.05038 0.05465 -0.02952 0.02368 DIIS coeff's: 0.01518 -0.01281 -0.03169 0.06130 -0.03013 DIIS coeff's: 0.01538 -0.03383 Cosine: 0.608 > 0.500 Length: 2.628 GDIIS step was calculated using 27 of the last 40 vectors. Iteration 1 RMS(Cart)= 0.01812393 RMS(Int)= 0.00017324 Iteration 2 RMS(Cart)= 0.00021801 RMS(Int)= 0.00002001 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99920 -0.00060 0.00060 -0.00086 -0.00026 2.99894 R2 3.08622 0.00039 0.00189 -0.00010 0.00178 3.08801 R3 2.99521 0.00023 0.00000 0.00016 0.00017 2.99537 R4 2.82978 0.00041 -0.00097 0.00027 -0.00069 2.82909 R5 3.19057 0.00079 -0.00004 0.00111 0.00107 3.19164 R6 2.99658 0.00003 0.00047 0.00003 0.00050 2.99708 R7 3.01065 -0.00001 0.00009 -0.00020 -0.00012 3.01054 R8 2.78376 -0.00029 0.00001 -0.00025 -0.00023 2.78353 R9 3.12810 0.00049 -0.00288 0.00019 -0.00268 3.12542 R10 2.99612 0.00031 0.00067 0.00038 0.00105 2.99716 R11 3.00430 0.00038 0.00056 0.00016 0.00072 3.00502 R12 2.81094 -0.00001 0.00032 -0.00005 0.00027 2.81121 R13 2.74562 0.00008 -0.00013 0.00009 -0.00004 2.74558 R14 1.86986 -0.00011 0.00071 -0.00021 0.00050 1.87036 R15 1.86509 -0.00059 -0.00000 -0.00046 -0.00046 1.86463 R16 1.86062 0.00091 -0.00103 0.00062 -0.00040 1.86022 R17 1.83768 -0.00006 -0.00002 -0.00014 -0.00016 1.83752 R18 2.67406 0.00005 -0.00023 -0.00014 -0.00037 2.67369 R19 1.84644 -0.00015 0.00022 -0.00016 0.00006 1.84650 R20 2.69852 -0.00020 0.00065 -0.00012 0.00053 2.69905 R21 1.83188 -0.00008 0.00012 -0.00009 0.00003 1.83191 R22 2.67608 0.00014 -0.00059 0.00013 -0.00046 2.67562 R23 2.70059 -0.00009 -0.00016 -0.00004 -0.00019 2.70040 R24 2.31182 -0.00012 0.00015 -0.00007 0.00009 2.31191 R25 2.30275 -0.00003 -0.00002 -0.00002 -0.00004 2.30272 R26 2.77619 -0.00015 0.00060 -0.00029 0.00031 2.77650 R27 2.64511 0.00017 -0.00038 0.00005 -0.00032 2.64480 R28 2.61414 0.00003 -0.00008 0.00002 -0.00006 2.61409 R29 2.60585 0.00005 0.00002 -0.00005 -0.00002 2.60583 R30 2.67281 -0.00002 0.00017 -0.00007 0.00009 2.67291 R31 1.91668 -0.00001 0.00005 -0.00008 -0.00003 1.91665 R32 2.85795 0.00006 0.00050 0.00014 0.00063 2.85858 R33 2.06632 -0.00004 0.00001 -0.00010 -0.00009 2.06623 R34 2.06592 -0.00001 -0.00003 -0.00004 -0.00007 2.06584 R35 2.92170 0.00006 -0.00044 0.00011 -0.00034 2.92137 R36 2.06816 -0.00004 -0.00014 0.00001 -0.00013 2.06803 R37 2.90444 0.00017 0.00019 0.00040 0.00060 2.90504 R38 2.07671 -0.00001 -0.00008 -0.00001 -0.00009 2.07663 R39 2.92513 -0.00003 0.00069 -0.00046 0.00023 2.92536 R40 2.07254 0.00001 0.00031 -0.00003 0.00029 2.07283 R41 2.06059 0.00008 -0.00002 0.00008 0.00006 2.06065 R42 2.74941 0.00005 0.00002 -0.00007 -0.00005 2.74936 R43 2.54988 -0.00002 0.00004 -0.00002 0.00001 2.54989 R44 2.04941 -0.00001 0.00006 -0.00009 -0.00003 2.04938 R45 2.04395 -0.00001 0.00008 -0.00008 0.00000 2.04395 A1 1.84133 -0.00002 -0.00294 -0.00002 -0.00295 1.83837 A2 1.79592 0.00012 0.00029 0.00033 0.00064 1.79656 A3 1.99607 -0.00028 0.00006 -0.00012 -0.00008 1.99600 A4 1.83324 -0.00013 -0.00093 -0.00019 -0.00110 1.83214 A5 1.90908 0.00030 0.00226 0.00034 0.00261 1.91169 A6 2.06852 0.00000 0.00059 -0.00033 0.00028 2.06880 A7 1.73539 -0.00013 -0.00095 -0.00057 -0.00152 1.73387 A8 1.78577 0.00006 0.00046 -0.00033 0.00013 1.78590 A9 1.95268 -0.00002 0.00072 -0.00027 0.00045 1.95312 A10 1.79072 -0.00001 -0.00022 0.00064 0.00041 1.79113 A11 2.05762 0.00007 -0.00028 0.00026 -0.00003 2.05759 A12 2.09088 0.00000 0.00015 0.00011 0.00027 2.09115 A13 1.81512 0.00044 0.00211 0.00027 0.00237 1.81749 A14 1.81692 -0.00029 -0.00058 -0.00036 -0.00094 1.81598 A15 1.89512 -0.00011 0.00128 0.00001 0.00128 1.89640 A16 1.77169 0.00020 -0.00087 0.00067 -0.00020 1.77149 A17 2.08909 0.00000 -0.00131 0.00042 -0.00086 2.08823 A18 2.04543 -0.00022 -0.00040 -0.00098 -0.00136 2.04407 A19 2.13943 0.00004 -0.00081 -0.00006 -0.00087 2.13856 A20 1.98791 0.00156 0.00851 0.00060 0.00910 1.99702 A21 2.10211 0.00007 -0.00048 0.00059 0.00011 2.10221 A22 1.90126 0.00014 0.00119 -0.00026 0.00092 1.90218 A23 1.92919 0.00026 -0.00043 0.00109 0.00066 1.92984 A24 1.91828 -0.00023 0.00067 -0.00018 0.00049 1.91876 A25 1.94233 -0.00010 -0.00013 -0.00082 -0.00095 1.94138 A26 1.83984 0.00004 -0.00057 0.00067 0.00009 1.83993 A27 1.89153 0.00001 0.00018 -0.00002 0.00015 1.89168 A28 1.93577 0.00004 0.00123 0.00005 0.00144 1.93721 A29 2.08093 0.00001 -0.00023 0.00013 -0.00012 2.08081 A30 2.08857 0.00001 0.00052 -0.00001 0.00048 2.08905 A31 2.10681 -0.00001 0.00017 0.00001 0.00019 2.10700 A32 2.24731 -0.00000 -0.00011 -0.00001 -0.00012 2.24719 A33 2.00837 0.00001 0.00011 0.00008 0.00019 2.00856 A34 2.02728 -0.00001 0.00003 -0.00002 0.00001 2.02729 A35 1.89735 0.00006 -0.00027 0.00007 -0.00020 1.89715 A36 1.91520 -0.00005 -0.00016 -0.00022 -0.00038 1.91481 A37 1.89188 -0.00001 0.00059 -0.00024 0.00036 1.89224 A38 1.91842 0.00004 0.00043 0.00022 0.00066 1.91908 A39 1.92188 -0.00008 -0.00077 -0.00009 -0.00087 1.92101 A40 1.91877 0.00004 0.00018 0.00025 0.00043 1.91920 A41 1.90732 0.00005 0.00084 0.00021 0.00103 1.90834 A42 1.88209 -0.00004 0.00033 -0.00005 0.00034 1.88243 A43 1.92471 -0.00002 -0.00033 -0.00076 -0.00111 1.92361 A44 2.03377 -0.00000 -0.00103 0.00015 -0.00092 2.03285 A45 1.84074 0.00000 -0.00038 0.00026 -0.00010 1.84064 A46 1.87386 0.00001 0.00054 0.00013 0.00066 1.87452 A47 1.91532 0.00005 0.00003 0.00033 0.00033 1.91565 A48 1.85109 -0.00001 0.00145 0.00024 0.00176 1.85286 A49 1.92148 -0.00003 -0.00083 -0.00026 -0.00110 1.92038 A50 1.96055 -0.00000 -0.00028 -0.00019 -0.00050 1.96005 A51 1.91357 0.00001 -0.00023 0.00016 -0.00006 1.91352 A52 1.90093 -0.00001 -0.00010 -0.00030 -0.00042 1.90051 A53 1.87196 0.00001 -0.00050 -0.00040 -0.00093 1.87104 A54 1.91711 -0.00003 0.00125 -0.00004 0.00121 1.91832 A55 1.94003 0.00001 -0.00044 -0.00023 -0.00063 1.93940 A56 1.80891 0.00002 0.00051 0.00022 0.00076 1.80967 A57 1.95356 0.00001 -0.00094 0.00074 -0.00022 1.95333 A58 1.96596 -0.00002 0.00015 -0.00026 -0.00012 1.96584 A59 1.90398 0.00001 -0.00140 0.00023 -0.00121 1.90276 A60 1.95416 -0.00004 -0.00067 0.00022 -0.00047 1.95369 A61 1.94850 0.00002 -0.00098 0.00032 -0.00061 1.94790 A62 1.79243 0.00001 0.00100 -0.00000 0.00104 1.79347 A63 1.93724 -0.00003 0.00080 -0.00027 0.00050 1.93773 A64 1.92183 0.00002 0.00141 -0.00052 0.00087 1.92270 A65 2.14804 -0.00001 -0.00004 -0.00004 -0.00015 2.14788 A66 2.14001 0.00003 0.00009 0.00004 0.00006 2.14008 A67 1.99501 -0.00002 0.00013 -0.00000 0.00009 1.99510 A68 2.10149 -0.00000 -0.00003 0.00002 -0.00001 2.10148 A69 2.21826 -0.00002 0.00008 -0.00007 0.00001 2.21826 A70 1.96344 0.00002 -0.00005 0.00006 0.00000 1.96344 A71 2.15782 -0.00001 -0.00012 -0.00005 -0.00016 2.15766 A72 1.99856 -0.00002 0.00001 -0.00006 -0.00005 1.99851 A73 2.12678 0.00003 0.00011 0.00011 0.00022 2.12700 A74 2.09511 0.00003 0.00008 0.00001 0.00008 2.09520 A75 2.06681 -0.00002 0.00000 -0.00000 0.00000 2.06682 A76 2.12123 -0.00001 -0.00008 -0.00001 -0.00009 2.12114 D1 -1.76489 -0.00018 0.00762 -0.00012 0.00750 -1.75739 D2 2.60088 -0.00008 0.00949 -0.00003 0.00947 2.61036 D3 0.33376 0.00002 0.00845 0.00022 0.00867 0.34243 D4 3.12747 0.00018 0.00682 -0.00038 0.00647 3.13394 D5 -1.26513 0.00025 0.00577 -0.00010 0.00566 -1.25947 D6 0.97258 0.00036 0.00732 -0.00041 0.00688 0.97947 D7 2.75415 -0.00015 -0.01475 -0.00366 -0.01841 2.73575 D8 0.83069 -0.00013 -0.01135 -0.00369 -0.01505 0.81564 D9 -1.30705 -0.00042 -0.01400 -0.00377 -0.01777 -1.32482 D10 -2.74770 -0.00002 -0.01127 0.00018 -0.01109 -2.75879 D11 -0.91117 -0.00005 -0.01167 0.00062 -0.01105 -0.92221 D12 1.34873 -0.00001 -0.01069 0.00036 -0.01035 1.33838 D13 -2.19265 0.00015 -0.00395 0.00442 0.00047 -2.19217 D14 2.25805 0.00013 -0.00411 0.00478 0.00067 2.25872 D15 -0.08044 0.00007 -0.00388 0.00380 -0.00008 -0.08052 D16 0.91796 0.00006 0.00354 0.00067 0.00421 0.92217 D17 2.71125 -0.00006 0.00261 0.00015 0.00275 2.71399 D18 -1.25280 0.00004 0.00209 0.00124 0.00333 -1.24947 D19 -1.29863 -0.00016 -0.00484 0.00165 -0.00316 -1.30179 D20 3.13552 -0.00044 -0.00437 0.00095 -0.00343 3.13209 D21 0.94405 0.00005 -0.00427 0.00233 -0.00196 0.94209 D22 0.79927 0.00026 0.03084 -0.00267 0.02818 0.82745 D23 2.68212 0.00014 0.03055 -0.00276 0.02781 2.70993 D24 -1.31868 0.00004 0.02830 -0.00317 0.02510 -1.29358 D25 -1.74649 0.00021 0.00017 -0.00084 -0.00068 -1.74717 D26 2.65524 -0.00024 -0.00164 -0.00125 -0.00288 2.65236 D27 0.34614 -0.00027 0.00112 -0.00167 -0.00054 0.34560 D28 2.67274 -0.00010 0.00263 -0.00661 -0.00398 2.66876 D29 0.57419 -0.00016 0.00237 -0.00679 -0.00443 0.56976 D30 -1.52146 -0.00017 0.00188 -0.00682 -0.00494 -1.52640 D31 -2.38762 0.00001 0.03883 -0.00026 0.03852 -2.34910 D32 -0.43279 0.00003 0.03970 -0.00024 0.03951 -0.39328 D33 1.75487 -0.00001 0.04056 -0.00077 0.03979 1.79466 D34 -2.63169 -0.00005 -0.01184 -0.00060 -0.01241 -2.64410 D35 1.67962 -0.00005 -0.01180 -0.00085 -0.01270 1.66693 D36 -0.48426 -0.00006 -0.01246 -0.00057 -0.01303 -0.49729 D37 -2.34296 0.00000 0.00770 0.00088 0.00856 -2.33439 D38 -0.11661 0.00001 0.00719 0.00118 0.00834 -0.10827 D39 1.92444 -0.00001 0.00784 0.00088 0.00872 1.93316 D40 2.53126 -0.00002 -0.00945 -0.00120 -0.01064 2.52061 D41 0.40965 -0.00003 -0.00999 -0.00131 -0.01128 0.39837 D42 -1.64421 0.00000 -0.01025 -0.00095 -0.01121 -1.65542 D43 1.17100 0.00000 -0.00232 0.00085 -0.00144 1.16956 D44 -0.96702 0.00002 -0.00269 0.00064 -0.00206 -0.96908 D45 -3.04328 0.00000 -0.00248 0.00021 -0.00228 -3.04556 D46 -1.84580 -0.00001 -0.00616 -0.00038 -0.00652 -1.85232 D47 2.29937 0.00001 -0.00652 -0.00060 -0.00714 2.29223 D48 0.22310 -0.00001 -0.00632 -0.00103 -0.00736 0.21575 D49 0.09817 -0.00002 -0.00227 -0.00083 -0.00310 0.09507 D50 -3.06012 -0.00001 -0.00188 -0.00093 -0.00281 -3.06294 D51 3.11363 0.00000 0.00163 0.00042 0.00205 3.11568 D52 -0.04466 0.00001 0.00202 0.00031 0.00234 -0.04232 D53 3.05860 0.00002 0.00239 0.00109 0.00348 3.06208 D54 -0.09059 0.00003 0.00285 0.00148 0.00434 -0.08625 D55 0.04368 0.00000 -0.00147 -0.00018 -0.00165 0.04204 D56 -3.10551 0.00001 -0.00101 0.00022 -0.00079 -3.10630 D57 -3.12980 -0.00004 -0.00130 -0.00175 -0.00304 -3.13284 D58 0.02841 -0.00004 -0.00168 -0.00164 -0.00332 0.02509 D59 -0.01216 0.00003 0.00049 0.00092 0.00141 -0.01075 D60 -3.13714 0.00003 0.00011 0.00102 0.00113 -3.13601 D61 3.13427 0.00001 0.00110 0.00005 0.00115 3.13542 D62 -0.00684 0.00006 0.00057 0.00249 0.00306 -0.00378 D63 0.01685 -0.00005 -0.00071 -0.00264 -0.00335 0.01351 D64 -3.12426 -0.00001 -0.00124 -0.00020 -0.00143 -3.12570 D65 1.20606 -0.00002 -0.00082 -0.00177 -0.00261 1.20345 D66 -3.02254 -0.00001 0.00084 -0.00137 -0.00051 -3.02305 D67 -0.90644 -0.00002 0.00035 -0.00176 -0.00141 -0.90785 D68 -2.98058 -0.00002 -0.00092 -0.00186 -0.00281 -2.98338 D69 -0.92599 -0.00001 0.00073 -0.00146 -0.00071 -0.92669 D70 1.19012 -0.00002 0.00024 -0.00186 -0.00161 1.18851 D71 -0.86414 0.00000 -0.00092 -0.00147 -0.00241 -0.86655 D72 1.19045 0.00001 0.00073 -0.00107 -0.00031 1.19014 D73 -2.97663 0.00000 0.00024 -0.00146 -0.00122 -2.97785 D74 1.80888 -0.00002 0.00006 -0.00075 -0.00068 1.80820 D75 -0.21879 -0.00000 -0.00137 -0.00064 -0.00201 -0.22080 D76 -2.34202 0.00000 -0.00136 -0.00085 -0.00222 -2.34424 D77 -2.32318 0.00001 0.00071 -0.00041 0.00030 -2.32288 D78 1.93233 0.00003 -0.00073 -0.00030 -0.00103 1.93131 D79 -0.19090 0.00003 -0.00072 -0.00051 -0.00124 -0.19214 D80 -0.26493 0.00002 -0.00001 0.00010 0.00009 -0.26485 D81 -2.29260 0.00004 -0.00145 0.00022 -0.00124 -2.29384 D82 1.86735 0.00004 -0.00144 0.00000 -0.00146 1.86590 D83 -2.59837 0.00006 0.00961 0.00047 0.01007 -2.58830 D84 -0.52267 0.00003 0.00871 0.00083 0.00952 -0.51315 D85 1.53068 0.00004 0.01124 0.00010 0.01133 1.54201 D86 1.59248 0.00001 0.00881 0.00002 0.00883 1.60131 D87 -2.61500 -0.00002 0.00791 0.00037 0.00828 -2.60673 D88 -0.56166 -0.00000 0.01044 -0.00036 0.01009 -0.55156 D89 -0.53085 0.00001 0.00937 0.00015 0.00952 -0.52134 D90 1.54485 -0.00002 0.00847 0.00050 0.00897 1.55381 D91 -2.68499 -0.00001 0.01099 -0.00023 0.01078 -2.67421 D92 0.48401 -0.00002 -0.00598 0.00058 -0.00540 0.47861 D93 -1.55622 -0.00003 -0.00456 0.00021 -0.00435 -1.56056 D94 2.66274 -0.00001 -0.00661 0.00076 -0.00588 2.65686 D95 2.47956 -0.00002 -0.00578 0.00021 -0.00555 2.47401 D96 0.43934 -0.00002 -0.00436 -0.00016 -0.00450 0.43483 D97 -1.62489 -0.00001 -0.00641 0.00039 -0.00603 -1.63092 D98 -1.68872 -0.00000 -0.00652 0.00110 -0.00540 -1.69413 D99 2.55424 -0.00001 -0.00510 0.00073 -0.00435 2.54989 D100 0.49001 0.00001 -0.00715 0.00128 -0.00588 0.48413 D101 -3.14006 0.00000 -0.00035 0.00055 0.00021 -3.13985 D102 -0.00647 -0.00000 -0.00043 0.00072 0.00029 -0.00618 D103 0.00102 -0.00005 0.00023 -0.00209 -0.00186 -0.00084 D104 3.13461 -0.00005 0.00015 -0.00192 -0.00178 3.13284 D105 -0.01979 0.00002 0.00025 0.00116 0.00140 -0.01839 D106 3.13006 0.00002 0.00034 0.00098 0.00132 3.13137 D107 3.12994 0.00001 -0.00024 0.00073 0.00049 3.13043 D108 -0.00340 0.00002 -0.00016 0.00056 0.00040 -0.00299 Item Value Threshold Converged? Maximum Force 0.001565 0.002500 YES RMS Force 0.000183 0.001667 YES Maximum Displacement 0.094927 0.010000 NO RMS Displacement 0.018158 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.872921 0.000000 3 P 2.764127 5.209449 0.000000 4 O 1.586969 1.688946 4.088215 0.000000 5 O 1.634102 3.729972 1.653900 2.561263 0.000000 6 O 3.995357 1.585988 6.497405 2.497526 4.927478 7 O 1.585083 4.041057 3.261713 2.481359 2.553683 8 O 3.163049 1.593108 5.601512 2.557180 4.409289 9 O 3.277799 5.298902 1.586031 4.604466 2.555782 10 O 4.069128 6.134033 1.590190 5.105637 2.557512 11 O 8.688362 6.883133 10.833906 7.155454 9.212450 12 O 7.426037 5.481737 9.240040 5.910694 7.615979 13 O 6.656893 4.485382 9.188679 5.129648 7.584202 14 O 1.497088 3.149343 3.135759 2.592263 2.558781 15 O 3.517848 1.472979 5.195552 2.622689 3.783027 16 O 3.099001 5.909448 1.487628 4.539885 2.553913 17 O 8.782217 6.069856 11.151505 7.270081 9.549044 18 O 11.864306 9.384777 14.514559 10.529238 13.020677 19 N 8.924194 6.594524 11.497035 7.423508 9.899416 20 N 10.170175 7.558194 12.728398 8.738427 11.174399 21 C 5.215629 2.638498 7.493078 3.676694 5.873003 22 C 8.012853 5.868187 10.498307 6.475238 8.879608 23 C 6.058612 3.863538 8.373601 4.473215 6.727725 24 C 8.425411 6.255079 10.683780 6.845482 9.034393 25 C 7.367093 5.096115 9.486133 5.787241 7.833305 26 C 9.177685 6.585509 11.687955 7.682760 10.094918 27 C 10.918009 8.462027 13.567565 9.535078 12.041830 28 C 9.664345 7.514458 12.321821 8.236692 10.767179 29 C 10.606908 8.378812 13.301292 9.227034 11.775494 30 H 2.124370 4.868639 2.785395 3.323602 2.601620 31 H 2.716118 2.148563 4.944922 2.650636 3.969672 32 H 4.540569 6.733731 2.143408 5.545374 3.065846 33 H 2.827963 4.702932 2.132900 4.146637 2.613060 34 H 8.414438 6.706306 10.386283 6.902584 8.775464 35 H 8.126056 6.094094 9.810630 6.636748 8.208874 36 H 10.517558 7.800277 13.006209 9.111941 11.471838 37 H 5.171717 2.729733 7.142366 3.696611 5.526060 38 H 5.889136 3.096715 8.192169 4.432988 6.621438 39 H 8.294367 6.437126 10.791621 6.809138 9.203575 40 H 5.651010 3.923748 7.879999 4.101027 6.246466 41 H 9.392131 7.079609 11.631546 7.806008 9.978032 42 H 7.724320 5.206509 9.808795 6.167061 8.171332 43 H 9.592453 7.690985 12.243599 8.198309 10.709912 44 H 11.281223 9.192103 14.007445 9.955648 12.515325 6 7 8 9 10 6 O 0.000000 7 O 4.752888 0.000000 8 O 2.481486 4.221098 0.000000 9 O 6.781920 4.171544 5.406232 0.000000 10 O 7.385486 4.589469 6.785489 2.459623 0.000000 11 O 5.436846 8.847638 7.884471 11.576206 11.311789 12 O 4.402636 7.955761 6.802590 9.873464 9.498275 13 O 2.903877 7.007646 5.071212 9.632806 10.004756 14 O 4.496976 2.649676 2.782974 2.903462 4.560795 15 O 2.621198 4.923399 2.653506 5.117200 5.809545 16 O 7.032562 2.844964 6.133858 2.657580 2.626449 17 O 4.800267 9.498732 6.564869 11.307299 11.822804 18 O 8.133453 12.335050 9.194029 14.541007 15.487275 19 N 5.071468 9.270591 6.944996 11.849753 12.321339 20 N 6.260404 10.746990 7.649966 12.818397 13.576955 21 C 1.452897 6.030727 3.686386 7.777357 8.167800 22 C 4.293283 8.283946 6.473795 10.998137 11.247533 23 C 2.410053 6.557356 4.858834 8.869432 9.019644 24 C 4.780297 8.789226 7.158617 11.244220 11.227616 25 C 3.790423 7.930267 6.184563 9.982353 9.949354 26 C 5.203562 9.742286 6.901653 11.881987 12.469105 27 C 7.128488 11.351588 8.394938 13.682664 14.510299 28 C 5.996362 9.853866 7.668775 12.691749 13.245703 29 C 6.939011 10.846581 8.351577 13.560256 14.278411 30 H 5.693417 0.989751 5.018100 3.827105 4.117344 31 H 3.328429 3.846699 0.986720 4.609999 6.216249 32 H 7.868995 4.766852 7.442682 3.290101 0.972374 33 H 6.206179 3.854096 4.594022 0.984386 3.303906 34 H 5.382369 8.617868 7.862747 11.173319 10.746014 35 H 5.115904 8.753682 7.432692 10.385093 9.962889 36 H 6.628998 11.218541 7.866018 12.992596 13.819048 37 H 2.092372 6.120961 4.064168 7.437124 7.627764 38 H 2.075956 6.799333 3.802176 8.298215 8.907216 39 H 4.856078 8.358939 7.002091 11.402651 11.574216 40 H 2.593059 5.961164 5.038105 8.554253 8.492181 41 H 5.638920 9.827303 7.941376 12.128440 12.139005 42 H 4.029257 8.462170 6.224171 10.149692 10.252362 43 H 6.147108 9.610795 7.876984 12.728015 13.182862 44 H 7.763761 11.413859 9.068445 14.285553 15.040740 11 12 13 14 15 11 O 0.000000 12 O 2.639636 0.000000 13 O 3.201952 3.552904 0.000000 14 O 9.653976 8.367401 7.274614 0.000000 15 O 7.353581 5.483288 5.290102 3.697282 0.000000 16 O 11.193659 9.888786 9.560842 3.561985 6.209409 17 O 4.339590 4.282872 3.026680 9.120748 6.323839 18 O 7.487101 8.544620 6.080057 11.921170 10.011526 19 N 3.584153 4.790294 2.353999 9.400596 7.285566 20 N 5.636073 6.339606 4.189908 10.356746 8.055833 21 C 4.562478 3.246130 2.406612 5.757444 3.013459 22 C 2.384419 3.623075 1.415878 8.681127 6.570166 23 C 3.096900 2.415442 1.428992 6.810516 4.399589 24 C 1.414858 2.467484 2.395172 9.213333 6.667401 25 C 2.426955 1.428277 2.372366 8.137440 5.295562 26 C 4.389091 4.979607 2.978921 9.508160 7.066942 27 C 6.299288 7.410190 4.914203 11.082825 9.121565 28 C 4.411661 6.022532 3.317094 10.103191 8.360690 29 C 5.674032 7.189343 4.465224 10.901372 9.204767 30 H 9.724662 8.770727 7.983052 2.980321 5.599431 31 H 8.741497 7.584740 6.001741 1.951039 2.980185 32 H 11.471046 9.745176 10.359269 5.212745 6.500385 33 H 11.225374 9.622372 9.074697 2.082742 4.664128 34 H 0.977128 1.976968 3.608963 9.452395 7.038763 35 H 3.179184 0.969406 4.297995 9.018532 5.898348 36 H 6.333486 6.729664 4.865030 10.611045 8.151707 37 H 4.897947 2.995218 3.347634 5.782871 2.591760 38 H 4.991497 3.825892 2.587622 6.197126 3.358440 39 H 2.333360 4.182196 2.067152 9.048969 7.270798 40 H 3.060414 2.456061 2.079732 6.604582 4.546578 41 H 2.079271 3.062539 3.236912 10.114630 7.380822 42 H 3.318854 2.091899 2.872414 8.339604 5.212658 43 H 4.225808 6.138748 3.441916 10.134933 8.642802 44 H 6.427090 8.129656 5.321070 11.561059 10.102015 16 17 18 19 20 16 O 0.000000 17 O 11.802955 0.000000 18 O 14.921127 4.569494 0.000000 19 N 11.873545 2.307349 4.061368 0.000000 20 N 13.241044 2.284059 2.286954 2.334384 0.000000 21 C 8.163922 3.689132 7.587666 4.371540 5.499421 22 C 10.850691 2.798276 5.527516 1.469259 3.693651 23 C 8.883351 3.392534 7.214826 3.476976 5.128650 24 C 11.156259 2.929092 6.421791 2.563922 4.402546 25 C 10.099773 2.948739 7.165708 3.460917 4.958487 26 C 12.212676 1.223410 3.591449 1.399566 1.378948 27 C 13.960634 3.619449 1.218546 2.845934 1.414441 28 C 12.568748 3.549177 3.576376 1.383315 2.675322 29 C 13.561083 4.070384 2.395880 2.408635 2.385831 30 H 2.004938 10.457856 13.316058 10.254767 11.731120 31 H 5.457585 7.541649 10.112411 7.915294 8.618541 32 H 2.680104 12.315438 16.001359 12.698895 14.080899 33 H 2.989251 10.725705 13.776171 11.237658 12.128446 34 H 10.802900 4.749365 8.286483 4.363274 6.319864 35 H 10.552971 4.411426 8.772757 5.240135 6.541696 36 H 13.608228 2.470905 2.482276 3.240760 1.014247 37 H 7.957242 4.276396 8.460707 5.235517 6.294792 38 H 8.912428 3.009740 6.831152 4.066318 4.755470 39 H 11.006566 3.843026 5.920442 2.052709 4.386017 40 H 8.287634 4.447551 8.108249 4.227285 6.097262 41 H 12.163098 2.694287 6.027331 2.636609 4.040995 42 H 10.538057 2.327984 6.831425 3.577113 4.553633 43 H 12.377662 4.385219 4.508435 2.081870 3.757064 44 H 14.179016 5.151934 2.704741 3.389435 3.376873 21 22 23 24 25 21 C 0.000000 22 C 3.581366 0.000000 23 C 1.512698 2.344459 0.000000 24 C 3.727240 1.545921 2.410543 0.000000 25 C 2.533079 2.432844 1.537281 1.548032 0.000000 26 C 4.322117 2.474928 3.808755 3.093284 3.589457 27 C 6.552006 4.311886 6.067929 5.247327 6.032750 28 C 5.526585 2.466956 4.617364 3.693488 4.754523 29 C 6.493821 3.731021 5.766296 4.866771 5.866888 30 H 6.943558 9.249161 7.489833 9.713180 8.827191 31 H 4.562557 7.412004 5.736330 8.076618 7.066309 32 H 8.644747 11.556365 9.367340 11.504630 10.280820 33 H 7.278730 10.466093 8.415224 10.817324 9.595368 34 H 4.461505 3.092935 3.097181 1.921409 2.306815 35 H 3.843507 4.240849 3.209939 2.917000 1.962941 36 H 5.804159 4.492996 5.638237 5.023994 5.382322 37 H 1.093403 4.371086 2.147728 4.168143 2.724123 38 H 1.093197 3.641780 2.148975 3.903955 2.845832 39 H 4.364128 1.094356 3.020504 2.144630 3.232117 40 H 2.147807 2.896948 1.098903 2.881345 2.159795 41 H 4.471657 2.204308 3.335749 1.096892 2.215073 42 H 2.613609 2.954871 2.180619 2.179263 1.090448 43 H 5.814729 2.579091 4.748266 3.842592 5.003090 44 H 7.432967 4.591523 6.673505 5.767491 6.841160 26 27 28 29 30 26 C 0.000000 27 C 2.518734 0.000000 28 C 2.418782 2.429680 0.000000 29 C 2.847055 1.454897 1.349345 0.000000 30 H 10.723552 12.338581 10.835459 11.829886 0.000000 31 H 7.887500 9.339475 8.608756 9.283630 4.513615 32 H 12.932721 14.988273 13.597133 14.678427 4.198301 33 H 11.251402 12.952339 12.036228 12.849847 3.671573 34 H 5.013231 7.102941 5.303302 6.563761 9.452276 35 H 5.237306 7.690522 6.518315 7.604977 9.545629 36 H 2.028782 2.072219 3.689446 3.306141 12.191377 37 H 5.092983 7.439800 6.464861 7.446677 6.957764 38 H 3.712280 5.879741 5.239630 6.031734 7.717730 39 H 3.338205 4.712619 2.462606 3.811665 9.307739 40 H 4.776874 6.933100 5.221160 6.459924 6.861754 41 H 2.871017 4.926129 3.739322 4.724393 10.755134 42 H 3.269645 5.786693 4.953358 5.888451 9.358914 43 H 3.359674 3.431986 1.084484 2.131204 10.574059 44 H 3.928603 2.187347 2.125363 1.081611 12.385098 31 32 33 34 35 31 H 0.000000 32 H 6.907039 0.000000 33 H 3.738569 4.111700 0.000000 34 H 8.674921 10.879085 10.894484 0.000000 35 H 8.211947 10.231012 10.164850 2.511384 0.000000 36 H 8.818686 14.373738 12.297917 6.933990 6.821385 37 H 4.816648 8.111331 7.046608 4.584939 3.448613 38 H 4.736686 9.456392 7.726773 5.019029 4.260539 39 H 7.897404 11.808925 10.884202 3.170150 4.874601 40 H 5.814368 8.743501 8.173128 2.897622 3.394824 41 H 8.883646 12.443634 11.692344 2.578112 3.191801 42 H 7.125387 10.666058 9.734177 3.245388 2.189837 43 H 8.778734 13.465535 12.098456 5.151694 6.731828 44 H 9.967750 15.418110 13.555133 7.354916 8.578825 36 37 38 39 40 36 H 0.000000 37 H 6.506878 0.000000 38 H 4.935115 1.790744 0.000000 39 H 5.283977 5.155267 4.569694 0.000000 40 H 6.671994 2.533678 3.052384 3.231133 0.000000 41 H 4.575328 4.855193 4.440934 2.820404 3.928645 42 H 4.788646 2.715031 2.545340 3.929512 3.037189 43 H 4.770678 6.755403 5.716694 2.101158 5.136639 44 H 4.219785 8.415463 7.010313 4.472517 7.284019 41 42 43 44 41 H 0.000000 42 H 2.396292 0.000000 43 H 4.069911 5.415094 0.000000 44 H 5.649190 6.928499 2.487582 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.892688 -0.601450 0.659262 2 15 0 -1.398966 -0.699393 -0.763917 3 15 0 -6.469161 0.185865 0.040943 4 8 0 -2.409310 -0.081709 0.440329 5 8 0 -4.851265 0.517521 -0.047365 6 8 0 0.007486 -0.295886 -0.152008 7 8 0 -4.111718 -0.403710 2.216635 8 8 0 -1.461380 -2.267351 -0.488954 9 8 0 -6.684590 -0.976256 -1.016676 10 8 0 -7.156182 1.416306 -0.695754 11 8 0 3.836733 3.335112 1.156431 12 8 0 2.106486 3.514514 -0.828950 13 8 0 2.691748 0.375566 0.729125 14 8 0 -4.170089 -1.946447 0.063187 15 8 0 -1.747030 -0.174977 -2.095648 16 8 0 -6.831610 -0.039589 1.466018 17 8 0 4.554576 0.095113 -1.639843 18 8 0 7.707176 -2.914041 -0.266392 19 7 0 5.011673 -0.008132 0.619418 20 7 0 6.126686 -1.386885 -0.898848 21 6 0 0.954476 0.481460 -0.932939 22 6 0 3.960535 0.962580 0.953410 23 6 0 1.834263 1.267346 0.013956 24 6 0 4.000298 2.309460 0.195647 25 6 0 2.758319 2.247801 -0.726356 26 6 0 5.179626 -0.401972 -0.713048 27 6 0 6.912213 -2.053956 0.069969 28 6 0 5.722398 -0.624611 1.633510 29 6 0 6.640403 -1.590687 1.422089 30 1 0 -5.082115 -0.336183 2.399331 31 1 0 -2.397833 -2.576441 -0.455243 32 1 0 -7.498948 2.063198 -0.055790 33 1 0 -5.998416 -1.671636 -0.895727 34 1 0 3.183230 3.950665 0.770675 35 1 0 2.431071 3.961791 -1.625402 36 1 0 6.261549 -1.677639 -1.861123 37 1 0 0.414310 1.164538 -1.594117 38 1 0 1.562356 -0.208027 -1.524690 39 1 0 4.093093 1.181607 2.017398 40 1 0 1.207188 1.832014 0.717884 41 1 0 4.935256 2.437196 -0.363555 42 1 0 3.036646 1.858909 -1.706343 43 1 0 5.489195 -0.264453 2.629506 44 1 0 7.183698 -2.043584 2.240378 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3244879 0.0462720 0.0438485 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3633.7809668954 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17355799 A.U. after 11 cycles Convg = 0.7567D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001940353 RMS 0.000222931 Step number 41 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.85D-01 RLast= 1.06D-01 DXMaxT set to 2.96D-01 Eigenvalues --- 0.00155 0.00340 0.00361 0.00451 0.00516 Eigenvalues --- 0.00817 0.01071 0.01236 0.01709 0.02147 Eigenvalues --- 0.02375 0.02524 0.02607 0.02633 0.02672 Eigenvalues --- 0.02795 0.02815 0.02875 0.03309 0.03537 Eigenvalues --- 0.03766 0.04350 0.04692 0.04972 0.05235 Eigenvalues --- 0.05334 0.05430 0.05464 0.05570 0.05630 Eigenvalues --- 0.05769 0.05857 0.06117 0.06534 0.06623 Eigenvalues --- 0.07195 0.07590 0.08047 0.08711 0.10764 Eigenvalues --- 0.11621 0.13223 0.13782 0.14491 0.14661 Eigenvalues --- 0.14996 0.15175 0.15354 0.15538 0.15617 Eigenvalues --- 0.15919 0.15956 0.15994 0.16053 0.16109 Eigenvalues --- 0.16253 0.16480 0.16832 0.17502 0.17530 Eigenvalues --- 0.17916 0.18226 0.18628 0.20442 0.21133 Eigenvalues --- 0.21634 0.21928 0.22134 0.22376 0.22541 Eigenvalues --- 0.23000 0.23451 0.23577 0.24283 0.24720 Eigenvalues --- 0.25024 0.25290 0.26171 0.27018 0.27790 Eigenvalues --- 0.28225 0.32958 0.33714 0.33888 0.33940 Eigenvalues --- 0.34309 0.34454 0.35192 0.36369 0.36521 Eigenvalues --- 0.38589 0.39717 0.41857 0.43088 0.45327 Eigenvalues --- 0.47113 0.48492 0.49195 0.50608 0.51313 Eigenvalues --- 0.51407 0.51940 0.54223 0.56202 0.57710 Eigenvalues --- 0.61027 0.61501 0.62451 0.65611 0.76362 Eigenvalues --- 0.77154 0.77814 0.79329 0.86084 0.91172 Eigenvalues --- 0.92437 0.94249 0.95257 0.96546 0.97400 Eigenvalues --- 0.98319 0.99649 0.99795 1.00223 1.01950 Eigenvalues --- 1.041241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.343 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.66457 0.96082 -0.81931 0.07421 0.19552 DIIS coeff's: -0.02620 -0.07041 -0.04014 0.07513 -0.15550 DIIS coeff's: 0.15084 0.00388 0.04203 -0.07757 0.00744 DIIS coeff's: 0.01468 Cosine: 0.602 > 0.500 Length: 1.453 GDIIS step was calculated using 16 of the last 41 vectors. Iteration 1 RMS(Cart)= 0.02974313 RMS(Int)= 0.00024580 Iteration 2 RMS(Cart)= 0.00047058 RMS(Int)= 0.00001224 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00001224 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99894 -0.00042 0.00061 -0.00093 -0.00031 2.99863 R2 3.08801 -0.00054 -0.00022 -0.00021 -0.00043 3.08757 R3 2.99537 0.00041 0.00090 0.00002 0.00092 2.99629 R4 2.82909 0.00012 -0.00057 0.00022 -0.00035 2.82874 R5 3.19164 0.00029 -0.00044 0.00122 0.00078 3.19242 R6 2.99708 -0.00016 0.00017 -0.00016 0.00000 2.99709 R7 3.01054 -0.00000 0.00063 -0.00041 0.00022 3.01076 R8 2.78353 -0.00016 -0.00005 -0.00018 -0.00023 2.78330 R9 3.12542 -0.00036 -0.00027 0.00002 -0.00025 3.12517 R10 2.99716 0.00026 0.00035 0.00030 0.00065 2.99781 R11 3.00502 0.00008 0.00046 0.00008 0.00054 3.00556 R12 2.81121 -0.00012 -0.00035 -0.00010 -0.00045 2.81076 R13 2.74558 0.00006 0.00023 -0.00004 0.00019 2.74577 R14 1.87036 -0.00039 -0.00035 -0.00031 -0.00066 1.86970 R15 1.86463 -0.00054 -0.00020 -0.00032 -0.00052 1.86411 R16 1.86022 0.00053 -0.00041 0.00052 0.00012 1.86034 R17 1.83752 -0.00003 -0.00003 -0.00010 -0.00013 1.83739 R18 2.67369 0.00032 0.00018 -0.00013 0.00004 2.67374 R19 1.84650 -0.00003 -0.00036 -0.00005 -0.00041 1.84610 R20 2.69905 -0.00036 0.00003 -0.00033 -0.00030 2.69875 R21 1.83191 -0.00005 0.00001 -0.00008 -0.00006 1.83185 R22 2.67562 0.00014 -0.00078 0.00016 -0.00062 2.67500 R23 2.70040 -0.00012 0.00031 -0.00013 0.00019 2.70060 R24 2.31191 -0.00003 0.00027 -0.00003 0.00025 2.31216 R25 2.30272 0.00001 -0.00002 0.00001 -0.00000 2.30271 R26 2.77650 -0.00002 0.00121 -0.00027 0.00094 2.77744 R27 2.64480 0.00015 -0.00056 0.00004 -0.00052 2.64428 R28 2.61409 -0.00000 -0.00009 0.00003 -0.00006 2.61402 R29 2.60583 0.00004 -0.00007 -0.00004 -0.00011 2.60572 R30 2.67291 -0.00003 0.00018 -0.00011 0.00007 2.67298 R31 1.91665 0.00000 0.00001 -0.00006 -0.00005 1.91660 R32 2.85858 -0.00003 0.00029 -0.00007 0.00022 2.85881 R33 2.06623 -0.00001 0.00003 -0.00001 0.00002 2.06625 R34 2.06584 -0.00001 -0.00003 -0.00003 -0.00005 2.06579 R35 2.92137 0.00041 0.00006 0.00000 0.00005 2.92142 R36 2.06803 -0.00008 -0.00012 -0.00002 -0.00014 2.06789 R37 2.90504 0.00008 0.00015 0.00021 0.00036 2.90540 R38 2.07663 0.00003 -0.00014 0.00004 -0.00010 2.07652 R39 2.92536 0.00007 0.00028 -0.00006 0.00020 2.92556 R40 2.07283 -0.00015 0.00012 -0.00012 0.00000 2.07283 R41 2.06065 0.00003 -0.00016 0.00010 -0.00006 2.06058 R42 2.74936 0.00006 -0.00009 -0.00006 -0.00016 2.74920 R43 2.54989 0.00001 0.00006 0.00001 0.00007 2.54997 R44 2.04938 0.00000 0.00001 -0.00008 -0.00006 2.04932 R45 2.04395 -0.00000 0.00002 -0.00006 -0.00004 2.04391 A1 1.83837 0.00063 -0.00029 -0.00029 -0.00058 1.83780 A2 1.79656 0.00014 -0.00054 0.00083 0.00031 1.79687 A3 1.99600 -0.00021 0.00070 -0.00031 0.00038 1.99638 A4 1.83214 -0.00051 -0.00026 0.00019 -0.00006 1.83209 A5 1.91169 0.00006 0.00048 -0.00004 0.00045 1.91214 A6 2.06880 -0.00005 -0.00025 -0.00034 -0.00058 2.06822 A7 1.73387 0.00016 0.00081 -0.00009 0.00072 1.73458 A8 1.78590 -0.00035 0.00080 -0.00031 0.00049 1.78639 A9 1.95312 0.00009 -0.00079 -0.00048 -0.00128 1.95185 A10 1.79113 0.00002 -0.00143 0.00007 -0.00135 1.78978 A11 2.05759 0.00011 0.00068 0.00028 0.00096 2.05855 A12 2.09115 -0.00004 0.00009 0.00040 0.00049 2.09165 A13 1.81749 -0.00035 -0.00098 0.00002 -0.00097 1.81653 A14 1.81598 0.00039 -0.00055 0.00005 -0.00050 1.81548 A15 1.89640 -0.00050 0.00156 -0.00074 0.00082 1.89722 A16 1.77149 -0.00003 0.00032 0.00033 0.00066 1.77215 A17 2.08823 0.00025 -0.00102 0.00083 -0.00018 2.08805 A18 2.04407 0.00023 0.00044 -0.00049 -0.00004 2.04403 A19 2.13856 -0.00071 0.00106 -0.00003 0.00103 2.13959 A20 1.99702 -0.00194 0.00351 0.00102 0.00453 2.00155 A21 2.10221 0.00015 -0.00085 0.00059 -0.00027 2.10194 A22 1.90218 0.00022 0.00216 -0.00003 0.00213 1.90431 A23 1.92984 -0.00007 -0.00058 0.00098 0.00039 1.93024 A24 1.91876 -0.00011 -0.00071 0.00040 -0.00031 1.91846 A25 1.94138 -0.00013 0.00006 -0.00057 -0.00051 1.94087 A26 1.83993 0.00023 0.00094 -0.00045 0.00050 1.84043 A27 1.89168 0.00001 -0.00005 -0.00040 -0.00045 1.89123 A28 1.93721 0.00007 0.00096 0.00054 0.00161 1.93882 A29 2.08081 -0.00003 0.00039 -0.00009 0.00028 2.08109 A30 2.08905 0.00005 -0.00003 0.00021 0.00016 2.08921 A31 2.10700 -0.00002 0.00003 -0.00003 -0.00000 2.10700 A32 2.24719 -0.00000 -0.00009 -0.00002 -0.00011 2.24707 A33 2.00856 0.00001 0.00010 0.00005 0.00015 2.00870 A34 2.02729 -0.00000 0.00002 0.00001 0.00002 2.02731 A35 1.89715 -0.00000 0.00005 0.00031 0.00036 1.89751 A36 1.91481 0.00004 0.00013 -0.00026 -0.00013 1.91469 A37 1.89224 -0.00004 -0.00001 -0.00039 -0.00040 1.89184 A38 1.91908 -0.00003 -0.00035 0.00015 -0.00020 1.91888 A39 1.92101 0.00001 -0.00014 -0.00008 -0.00023 1.92079 A40 1.91920 0.00002 0.00032 0.00027 0.00059 1.91979 A41 1.90834 -0.00006 0.00126 -0.00016 0.00109 1.90943 A42 1.88243 0.00000 0.00004 -0.00007 0.00001 1.88244 A43 1.92361 -0.00000 -0.00049 -0.00027 -0.00077 1.92283 A44 2.03285 0.00013 -0.00023 0.00003 -0.00022 2.03263 A45 1.84064 0.00001 -0.00096 0.00037 -0.00058 1.84006 A46 1.87452 -0.00008 0.00030 0.00009 0.00039 1.87491 A47 1.91565 -0.00002 0.00002 0.00027 0.00028 1.91593 A48 1.85286 -0.00005 0.00089 0.00036 0.00130 1.85416 A49 1.92038 0.00005 -0.00068 -0.00008 -0.00077 1.91960 A50 1.96005 0.00004 -0.00049 -0.00035 -0.00087 1.95918 A51 1.91352 -0.00005 0.00002 -0.00012 -0.00009 1.91342 A52 1.90051 0.00003 0.00025 -0.00007 0.00017 1.90068 A53 1.87104 0.00054 0.00029 0.00031 0.00061 1.87164 A54 1.91832 -0.00015 -0.00003 -0.00034 -0.00037 1.91795 A55 1.93940 -0.00023 0.00025 -0.00025 0.00000 1.93940 A56 1.80967 -0.00021 0.00006 0.00038 0.00046 1.81012 A57 1.95333 -0.00005 -0.00034 0.00011 -0.00024 1.95310 A58 1.96584 0.00013 -0.00023 -0.00015 -0.00039 1.96546 A59 1.90276 -0.00011 0.00024 -0.00035 -0.00014 1.90262 A60 1.95369 -0.00003 0.00088 -0.00063 0.00025 1.95394 A61 1.94790 0.00012 -0.00076 0.00038 -0.00038 1.94752 A62 1.79347 0.00017 0.00033 0.00054 0.00092 1.79439 A63 1.93773 -0.00012 -0.00036 0.00001 -0.00034 1.93739 A64 1.92270 -0.00003 -0.00023 0.00004 -0.00021 1.92250 A65 2.14788 -0.00003 0.00005 -0.00015 -0.00010 2.14778 A66 2.14008 0.00003 -0.00023 0.00010 -0.00013 2.13995 A67 1.99510 -0.00001 0.00018 0.00004 0.00023 1.99534 A68 2.10148 -0.00000 -0.00003 0.00001 -0.00002 2.10146 A69 2.21826 -0.00001 0.00010 -0.00004 0.00006 2.21832 A70 1.96344 0.00001 -0.00007 0.00003 -0.00004 1.96340 A71 2.15766 0.00001 0.00002 -0.00007 -0.00004 2.15762 A72 1.99851 -0.00001 0.00008 -0.00006 0.00002 1.99852 A73 2.12700 0.00001 -0.00010 0.00013 0.00002 2.12702 A74 2.09520 0.00001 -0.00002 0.00005 0.00003 2.09522 A75 2.06682 -0.00002 0.00014 -0.00007 0.00008 2.06689 A76 2.12114 0.00001 -0.00012 0.00002 -0.00010 2.12104 D1 -1.75739 -0.00027 -0.02286 0.00088 -0.02199 -1.77938 D2 2.61036 0.00002 -0.02232 0.00046 -0.02185 2.58851 D3 0.34243 0.00011 -0.02206 0.00045 -0.02161 0.32082 D4 3.13394 0.00005 0.02001 0.00008 0.02011 -3.12914 D5 -1.25947 0.00025 0.01925 0.00096 0.02021 -1.23926 D6 0.97947 -0.00011 0.01911 0.00065 0.01974 0.99921 D7 2.73575 0.00011 -0.00069 -0.00452 -0.00521 2.73053 D8 0.81564 -0.00045 -0.00011 -0.00457 -0.00468 0.81097 D9 -1.32482 -0.00008 -0.00039 -0.00445 -0.00484 -1.32966 D10 -2.75879 0.00031 0.01811 0.00047 0.01858 -2.74021 D11 -0.92221 0.00029 0.01701 0.00045 0.01747 -0.90475 D12 1.33838 0.00004 0.01720 0.00043 0.01763 1.35601 D13 -2.19217 -0.00012 -0.01185 0.00347 -0.00838 -2.20056 D14 2.25872 0.00020 -0.01258 0.00380 -0.00878 2.24994 D15 -0.08052 0.00016 -0.01191 0.00295 -0.00897 -0.08949 D16 0.92217 -0.00008 0.00660 -0.00258 0.00403 0.92620 D17 2.71399 -0.00001 0.00730 -0.00275 0.00455 2.71854 D18 -1.24947 0.00013 0.00693 -0.00194 0.00499 -1.24448 D19 -1.30179 -0.00024 -0.02547 0.00040 -0.02506 -1.32686 D20 3.13209 -0.00022 -0.02531 0.00001 -0.02530 3.10679 D21 0.94209 -0.00045 -0.02638 0.00098 -0.02541 0.91669 D22 0.82745 -0.00058 0.00905 -0.00573 0.00333 0.83078 D23 2.70993 -0.00028 0.00828 -0.00556 0.00273 2.71266 D24 -1.29358 0.00020 0.00848 -0.00530 0.00316 -1.29042 D25 -1.74717 -0.00013 -0.01449 -0.00202 -0.01651 -1.76368 D26 2.65236 0.00014 -0.01338 -0.00216 -0.01554 2.63681 D27 0.34560 -0.00035 -0.01264 -0.00320 -0.01585 0.32975 D28 2.66876 -0.00016 0.00219 -0.00843 -0.00624 2.66251 D29 0.56976 -0.00015 0.00250 -0.00864 -0.00614 0.56362 D30 -1.52640 -0.00017 0.00204 -0.00858 -0.00654 -1.53294 D31 -2.34910 -0.00024 -0.02653 0.00087 -0.02567 -2.37477 D32 -0.39328 -0.00028 -0.02632 0.00131 -0.02500 -0.41829 D33 1.79466 -0.00039 -0.02646 0.00068 -0.02578 1.76889 D34 -2.64410 -0.00001 0.00467 -0.00023 0.00445 -2.63965 D35 1.66693 -0.00014 0.00366 -0.00034 0.00330 1.67022 D36 -0.49729 -0.00016 0.00388 -0.00021 0.00367 -0.49362 D37 -2.33439 -0.00008 0.00759 0.00145 0.00902 -2.32537 D38 -0.10827 0.00004 0.00818 0.00133 0.00948 -0.09878 D39 1.93316 -0.00005 0.00829 0.00125 0.00954 1.94270 D40 2.52061 -0.00002 -0.00841 -0.00284 -0.01125 2.50937 D41 0.39837 -0.00003 -0.00837 -0.00279 -0.01113 0.38723 D42 -1.65542 -0.00006 -0.00880 -0.00287 -0.01167 -1.66709 D43 1.16956 0.00003 -0.00034 -0.00052 -0.00085 1.16871 D44 -0.96908 -0.00001 -0.00125 -0.00032 -0.00158 -0.97066 D45 -3.04556 0.00000 -0.00080 -0.00072 -0.00152 -3.04708 D46 -1.85232 0.00004 -0.00365 -0.00138 -0.00502 -1.85734 D47 2.29223 -0.00001 -0.00456 -0.00118 -0.00575 2.28647 D48 0.21575 0.00001 -0.00411 -0.00159 -0.00570 0.21005 D49 0.09507 -0.00001 -0.00167 -0.00054 -0.00221 0.09286 D50 -3.06294 0.00001 -0.00102 -0.00117 -0.00218 -3.06512 D51 3.11568 -0.00001 0.00167 0.00035 0.00202 3.11770 D52 -0.04232 0.00001 0.00232 -0.00028 0.00205 -0.04028 D53 3.06208 0.00001 0.00186 0.00125 0.00311 3.06519 D54 -0.08625 -0.00000 0.00199 0.00152 0.00352 -0.08274 D55 0.04204 0.00002 -0.00152 0.00037 -0.00115 0.04089 D56 -3.10630 0.00000 -0.00139 0.00065 -0.00074 -3.10704 D57 -3.13284 -0.00001 -0.00067 -0.00208 -0.00275 -3.13559 D58 0.02509 -0.00003 -0.00132 -0.00146 -0.00278 0.02231 D59 -0.01075 0.00003 0.00051 0.00066 0.00118 -0.00957 D60 -3.13601 0.00001 -0.00014 0.00129 0.00115 -3.13486 D61 3.13542 0.00006 0.00180 0.00006 0.00186 3.13728 D62 -0.00378 0.00002 -0.00055 0.00276 0.00221 -0.00157 D63 0.01351 0.00002 0.00060 -0.00271 -0.00210 0.01140 D64 -3.12570 -0.00002 -0.00174 -0.00001 -0.00175 -3.12745 D65 1.20345 -0.00001 0.00036 -0.00169 -0.00136 1.20209 D66 -3.02305 -0.00006 0.00117 -0.00129 -0.00010 -3.02314 D67 -0.90785 -0.00004 0.00117 -0.00169 -0.00052 -0.90837 D68 -2.98338 0.00002 0.00034 -0.00173 -0.00141 -2.98480 D69 -0.92669 -0.00003 0.00115 -0.00132 -0.00015 -0.92684 D70 1.18851 -0.00001 0.00115 -0.00173 -0.00058 1.18793 D71 -0.86655 0.00003 0.00042 -0.00135 -0.00096 -0.86751 D72 1.19014 -0.00002 0.00123 -0.00095 0.00030 1.19044 D73 -2.97785 0.00000 0.00123 -0.00135 -0.00012 -2.97797 D74 1.80820 -0.00009 -0.00441 0.00052 -0.00389 1.80431 D75 -0.22080 -0.00005 -0.00453 0.00060 -0.00394 -0.22473 D76 -2.34424 -0.00004 -0.00411 0.00048 -0.00363 -2.34787 D77 -2.32288 -0.00008 -0.00287 0.00027 -0.00260 -2.32548 D78 1.93131 -0.00004 -0.00299 0.00035 -0.00265 1.92866 D79 -0.19214 -0.00003 -0.00257 0.00023 -0.00234 -0.19448 D80 -0.26485 -0.00005 -0.00402 0.00083 -0.00320 -0.26804 D81 -2.29384 -0.00000 -0.00414 0.00091 -0.00324 -2.29709 D82 1.86590 -0.00000 -0.00372 0.00079 -0.00294 1.86296 D83 -2.58830 -0.00007 0.00385 0.00362 0.00747 -2.58084 D84 -0.51315 -0.00007 0.00513 0.00303 0.00816 -0.50499 D85 1.54201 -0.00007 0.00488 0.00338 0.00827 1.55028 D86 1.60131 -0.00004 0.00353 0.00326 0.00679 1.60810 D87 -2.60673 -0.00004 0.00482 0.00266 0.00748 -2.59924 D88 -0.55156 -0.00004 0.00457 0.00302 0.00759 -0.54397 D89 -0.52134 -0.00002 0.00366 0.00369 0.00736 -0.51398 D90 1.55381 -0.00002 0.00494 0.00310 0.00805 1.56187 D91 -2.67421 -0.00002 0.00470 0.00345 0.00816 -2.66605 D92 0.47861 -0.00045 0.00012 -0.00290 -0.00278 0.47583 D93 -1.56056 -0.00040 -0.00074 -0.00251 -0.00324 -1.56381 D94 2.65686 -0.00035 -0.00041 -0.00284 -0.00325 2.65362 D95 2.47401 -0.00000 0.00047 -0.00250 -0.00201 2.47199 D96 0.43483 0.00005 -0.00039 -0.00211 -0.00248 0.43235 D97 -1.63092 0.00010 -0.00006 -0.00244 -0.00248 -1.63341 D98 -1.69413 -0.00013 -0.00002 -0.00221 -0.00222 -1.69634 D99 2.54989 -0.00008 -0.00088 -0.00181 -0.00268 2.54720 D100 0.48413 -0.00002 -0.00055 -0.00214 -0.00269 0.48144 D101 -3.13985 -0.00004 -0.00104 0.00050 -0.00054 -3.14039 D102 -0.00618 -0.00005 -0.00121 0.00079 -0.00042 -0.00659 D103 -0.00084 0.00001 0.00149 -0.00242 -0.00092 -0.00176 D104 3.13284 -0.00000 0.00133 -0.00213 -0.00080 3.13204 D105 -0.01839 -0.00003 -0.00055 0.00110 0.00055 -0.01784 D106 3.13137 -0.00002 -0.00038 0.00081 0.00042 3.13179 D107 3.13043 -0.00001 -0.00070 0.00081 0.00011 3.13054 D108 -0.00299 -0.00000 -0.00053 0.00051 -0.00001 -0.00301 Item Value Threshold Converged? Maximum Force 0.001940 0.002500 YES RMS Force 0.000223 0.001667 YES Maximum Displacement 0.202925 0.010000 NO RMS Displacement 0.029811 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.873950 0.000000 3 P 2.767848 5.230698 0.000000 4 O 1.586804 1.689357 4.089603 0.000000 5 O 1.633874 3.743093 1.653767 2.560385 0.000000 6 O 3.992779 1.585991 6.509988 2.498608 4.937695 7 O 1.585567 4.036251 3.252802 2.481914 2.553826 8 O 3.156068 1.593226 5.615223 2.558096 4.412551 9 O 3.298033 5.342917 1.586375 4.625830 2.554982 10 O 4.070593 6.162957 1.590474 5.102957 2.557129 11 O 8.699139 6.886959 10.848591 7.165968 9.232822 12 O 7.440244 5.481881 9.269769 5.919152 7.645874 13 O 6.648588 4.485799 9.189454 5.127144 7.587752 14 O 1.496902 3.146922 3.152443 2.592289 2.558847 15 O 3.526570 1.472858 5.236736 2.621817 3.809865 16 O 3.091327 5.909834 1.487390 4.529265 2.554367 17 O 8.760071 6.047829 11.156336 7.252202 9.550085 18 O 11.840957 9.374445 14.511317 10.518065 13.016989 19 N 8.910933 6.587756 11.496888 7.417801 9.901699 20 N 10.145792 7.541786 12.727213 8.723185 11.171463 21 C 5.220293 2.638387 7.519432 3.681554 5.896041 22 C 8.008429 5.867576 10.502335 6.476110 8.887539 23 C 6.059641 3.862399 8.386396 4.475318 6.741670 24 C 8.428936 6.254199 10.699215 6.849996 9.052326 25 C 7.372945 5.094273 9.509047 5.791432 7.855878 26 C 9.157284 6.569938 11.689323 7.669283 10.095029 27 C 10.897130 8.452717 13.564900 9.525336 12.039565 28 C 9.654170 7.514464 12.319557 8.236343 10.769512 29 C 10.592766 8.376962 13.297762 9.224213 11.775541 30 H 2.126046 4.867069 2.772898 3.323696 2.601665 31 H 2.711352 2.148740 4.959025 2.653692 3.970704 32 H 4.540376 6.759926 2.143271 5.541400 3.072829 33 H 2.855131 4.749120 2.133041 4.176989 2.613209 34 H 8.452324 6.729826 10.427860 6.937188 8.821915 35 H 8.139017 6.090333 9.844474 6.642513 8.240483 36 H 10.489854 7.779586 13.006620 9.093034 11.468172 37 H 5.184999 2.727696 7.181849 3.705455 5.560612 38 H 5.892131 3.099259 8.224207 4.437488 6.647354 39 H 8.294894 6.442325 10.793365 6.815905 9.212321 40 H 5.652208 3.920744 7.883417 4.102265 6.253958 41 H 9.394007 7.075969 11.649782 7.808672 9.997230 42 H 7.727766 5.201864 9.836803 6.168555 8.195587 43 H 9.588355 7.697150 12.240766 8.204060 10.714262 44 H 11.269244 9.194106 14.002400 9.956041 12.515373 6 7 8 9 10 6 O 0.000000 7 O 4.740887 0.000000 8 O 2.480235 4.204479 0.000000 9 O 6.819875 4.180065 5.450793 0.000000 10 O 7.403402 4.572383 6.809384 2.460774 0.000000 11 O 5.442083 8.855682 7.889274 11.609980 11.321256 12 O 4.405208 7.971865 6.801596 9.912715 9.530568 13 O 2.903929 6.984360 5.072831 9.664020 10.007703 14 O 4.491777 2.649486 2.773835 2.943173 4.581270 15 O 2.621850 4.929360 2.653884 5.173148 5.866051 16 O 7.021848 2.823727 6.121183 2.657536 2.626465 17 O 4.779795 9.465014 6.535359 11.335991 11.845007 18 O 8.123586 12.290280 9.177377 14.573364 15.500390 19 N 5.064667 9.241857 6.935604 11.880174 12.327985 20 N 6.245107 10.705267 7.625966 12.847880 13.592528 21 C 1.453000 6.028120 3.681623 7.823748 8.203983 22 C 4.292890 8.267134 6.472997 11.030321 11.253138 23 C 2.410542 6.551468 4.857833 8.904145 9.034779 24 C 4.780710 8.786448 7.156460 11.280463 11.245435 25 C 3.790527 7.932136 6.180823 10.022017 9.977982 26 C 5.188689 9.707032 6.879868 11.911700 12.484495 27 C 7.119398 11.310524 8.380264 13.714671 14.521357 28 C 5.995703 9.825252 7.668164 12.724252 13.247273 29 C 6.936440 10.811855 8.347867 13.593306 14.282100 30 H 5.683518 0.989404 5.004128 3.828793 4.095856 31 H 3.328123 3.835965 0.986445 4.653704 6.239793 32 H 7.882969 4.744913 7.459327 3.287710 0.972304 33 H 6.249121 3.873310 4.642363 0.984448 3.305359 34 H 5.407729 8.658249 7.887341 11.228602 10.780136 35 H 5.115353 8.770077 7.426699 10.424893 10.003594 36 H 6.610390 11.174190 7.835575 13.021958 13.840627 37 H 2.092378 6.132764 4.056674 7.487871 7.679536 38 H 2.075735 6.790685 3.795710 8.353500 8.955543 39 H 4.861309 8.346963 7.008941 11.434180 11.572079 40 H 2.593744 5.960089 5.039071 8.577883 8.490009 41 H 5.636731 9.822804 7.934728 12.166448 12.163438 42 H 4.026818 8.460748 6.215599 10.193745 10.292653 43 H 6.152186 9.588589 7.885139 12.760991 13.178428 44 H 7.764436 11.379799 9.070161 14.319492 15.040696 11 12 13 14 15 11 O 0.000000 12 O 2.638666 0.000000 13 O 3.200088 3.551677 0.000000 14 O 9.660247 8.372848 7.266824 0.000000 15 O 7.352427 5.478608 5.291831 3.699959 0.000000 16 O 11.193384 9.908000 9.534304 3.563327 6.232099 17 O 4.342241 4.282013 3.026036 9.089878 6.306240 18 O 7.486953 8.542857 6.084583 11.893283 10.006509 19 N 3.585885 4.789758 2.355051 9.384286 7.280875 20 N 5.637556 6.338319 4.192210 10.325806 8.044725 21 C 4.564937 3.249336 2.407029 5.755011 3.014759 22 C 2.384989 3.622814 1.415551 8.674711 6.569246 23 C 3.099803 2.415349 1.429094 6.807609 4.396520 24 C 1.414881 2.467648 2.394943 9.211318 6.664325 25 C 2.426744 1.428116 2.373761 8.136051 5.291452 26 C 4.391117 4.978767 2.979956 9.481498 7.055666 27 C 6.299460 7.408705 4.918290 11.057959 9.116844 28 C 4.411539 6.021698 3.320542 10.092538 8.362028 29 C 5.673578 7.188110 4.469614 10.886270 9.205555 30 H 9.732597 8.789945 7.959610 2.983476 5.610925 31 H 8.748561 7.585328 6.003585 1.942727 2.978946 32 H 11.480134 9.784231 10.355193 5.228448 6.557850 33 H 11.267769 9.663558 9.114205 2.128905 4.713421 34 H 0.976913 1.980674 3.621895 9.483547 7.053341 35 H 3.179351 0.969372 4.297902 9.020721 5.889575 36 H 6.334877 6.728119 4.867407 10.574709 8.137179 37 H 4.901909 3.000069 3.347987 5.784580 2.587653 38 H 4.989828 3.829512 2.588268 6.192702 3.368411 39 H 2.335072 4.183314 2.066269 9.049430 7.274038 40 H 3.069488 2.454074 2.079231 6.603284 4.537433 41 H 2.079293 3.063418 3.237644 10.109243 7.375784 42 H 3.317958 2.091471 2.877602 8.334069 5.207377 43 H 4.225012 6.138213 3.445099 10.132561 8.648460 44 H 6.425885 8.128306 5.325888 11.549853 10.106103 16 17 18 19 20 16 O 0.000000 17 O 11.778400 0.000000 18 O 14.878078 4.569505 0.000000 19 N 11.842765 2.307153 4.061318 0.000000 20 N 13.204444 2.284037 2.286974 2.334278 0.000000 21 C 8.168033 3.668292 7.576150 4.362808 5.483724 22 C 10.828866 2.798472 5.528206 1.469757 3.694187 23 C 8.875994 3.383789 7.213126 3.475426 5.124104 24 C 11.151637 2.931477 6.420345 2.564184 4.402743 25 C 10.104771 2.946592 7.163950 3.460270 4.956645 26 C 12.182106 1.223540 3.591374 1.399292 1.378888 27 C 13.920294 3.619465 1.218544 2.845893 1.414478 28 C 12.533382 3.549033 3.576375 1.383282 2.675246 29 C 13.521159 4.070294 2.395836 2.408615 2.385756 30 H 1.981131 10.426866 13.270385 10.225752 11.690193 31 H 5.448296 7.511606 10.094012 7.906222 8.593280 32 H 2.677349 12.335652 16.004104 12.698436 14.089733 33 H 2.987799 10.752272 13.810039 11.273867 12.157998 34 H 10.835230 4.750784 8.284793 4.367802 6.319862 35 H 10.577289 4.412483 8.771240 5.240667 6.541421 36 H 13.572771 2.470912 2.482294 3.240620 1.014220 37 H 7.979648 4.254774 8.447057 5.227051 6.277712 38 H 8.916706 2.983389 6.813675 4.051820 4.733625 39 H 10.983346 3.843152 5.920010 2.052642 4.385820 40 H 8.276738 4.441229 8.110977 4.230919 6.096399 41 H 12.160188 2.700174 6.024161 2.636611 4.041501 42 H 10.545820 2.326788 6.829720 3.577089 4.552118 43 H 12.343304 4.385029 4.508410 2.081825 3.756952 44 H 14.136357 5.151830 2.704777 3.389363 3.376824 21 22 23 24 25 21 C 0.000000 22 C 3.578847 0.000000 23 C 1.512816 2.345571 0.000000 24 C 3.725628 1.545946 2.411657 0.000000 25 C 2.532594 2.433383 1.537473 1.548137 0.000000 26 C 4.306543 2.475326 3.803531 3.094343 3.587922 27 C 6.541099 4.312559 6.066372 5.246124 6.031233 28 C 5.522411 2.467478 4.619092 3.691851 4.754098 29 C 6.487862 3.731660 5.767388 4.864876 5.865998 30 H 6.944166 9.231865 7.485115 9.711398 8.831512 31 H 4.558972 7.412179 5.736338 8.075804 7.063598 32 H 8.680398 11.556161 9.380913 11.521711 10.311593 33 H 7.325684 10.506155 8.455458 10.858797 9.637251 34 H 4.480694 3.101566 3.116516 1.921621 2.312734 35 H 3.843472 4.241620 3.208790 2.918347 1.962472 36 H 5.785980 4.493518 5.632441 5.024312 5.380085 37 H 1.093412 4.369256 2.147694 4.167150 2.723260 38 H 1.093169 3.635097 2.148894 3.898806 2.845115 39 H 4.366118 1.094281 3.025028 2.144893 3.233904 40 H 2.147803 2.902997 1.098848 2.886942 2.160052 41 H 4.467361 2.204161 3.335873 1.096892 2.214894 42 H 2.610279 2.956545 2.180518 2.179180 1.090415 43 H 5.815028 2.579404 4.752416 3.840462 5.003297 44 H 7.429278 4.592062 6.675926 5.764983 6.840386 26 27 28 29 30 26 C 0.000000 27 C 2.518646 0.000000 28 C 2.418514 2.429656 0.000000 29 C 2.846830 1.454813 1.349384 0.000000 30 H 10.689572 12.296787 10.804891 11.793089 0.000000 31 H 7.865256 9.323677 8.608620 9.279807 4.504934 32 H 12.942965 14.989614 13.588323 14.670644 4.171294 33 H 11.282167 12.987216 12.077297 12.890033 3.683131 34 H 5.015016 7.102500 5.306794 6.565018 9.493323 35 H 5.237834 7.689463 6.517897 7.603963 9.566417 36 H 2.028798 2.072244 3.689361 3.306056 12.148619 37 H 5.076976 7.427349 6.460454 7.439823 6.974131 38 H 3.690723 5.862625 5.229106 6.019252 7.713247 39 H 3.338085 4.712211 2.462012 3.811104 9.293660 40 H 4.775325 6.936182 5.229020 6.466838 6.860205 41 H 2.873408 4.923372 3.735432 4.719967 10.752390 42 H 3.268844 5.785346 4.953255 5.887732 9.361176 43 H 3.359377 3.431926 1.084451 2.131224 10.548615 44 H 3.928359 2.187303 2.125323 1.081593 12.347815 31 32 33 34 35 31 H 0.000000 32 H 6.923643 0.000000 33 H 3.786313 4.110729 0.000000 34 H 8.702669 10.916132 10.957592 0.000000 35 H 8.207109 10.281282 10.203567 2.507036 0.000000 36 H 8.786241 14.389832 12.324221 6.932598 6.820841 37 H 4.810675 8.167549 7.093907 4.604490 3.448572 38 H 4.730936 9.502450 7.779618 5.031536 4.261792 39 H 7.905893 11.799096 10.926974 3.181906 4.876461 40 H 5.816736 8.740380 8.205980 2.926854 3.391772 41 H 8.878037 12.468387 11.733297 2.568874 3.194289 42 H 7.117119 10.709295 9.776605 3.245290 2.188147 43 H 8.788139 13.449347 12.143228 5.156974 6.731495 44 H 9.969663 15.404565 13.598062 7.355936 8.577428 36 37 38 39 40 36 H 0.000000 37 H 6.486447 0.000000 38 H 4.911325 1.791096 0.000000 39 H 5.283822 5.158470 4.566202 0.000000 40 H 6.668959 2.533295 3.052244 3.242838 0.000000 41 H 4.576397 4.851031 4.432529 2.819435 3.933203 42 H 4.786657 2.708751 2.543387 3.931551 3.035886 43 H 4.770561 6.755847 5.710476 2.100330 5.147939 44 H 4.219748 8.410837 6.999917 4.471745 7.292825 41 42 43 44 41 H 0.000000 42 H 2.395263 0.000000 43 H 4.065024 5.415531 0.000000 44 H 5.643533 6.927807 2.487522 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.886196 -0.612265 0.634231 2 15 0 -1.392747 -0.684122 -0.793053 3 15 0 -6.477283 0.184303 0.075010 4 8 0 -2.409769 -0.075455 0.410739 5 8 0 -4.860349 0.510140 -0.044575 6 8 0 0.010981 -0.286733 -0.170962 7 8 0 -4.093157 -0.442954 2.197088 8 8 0 -1.455611 -2.254314 -0.530543 9 8 0 -6.724830 -0.944700 -1.011570 10 8 0 -7.174916 1.440472 -0.606865 11 8 0 3.845937 3.339671 1.155149 12 8 0 2.122806 3.521845 -0.834875 13 8 0 2.686120 0.386733 0.736163 14 8 0 -4.157414 -1.949453 0.018533 15 8 0 -1.735284 -0.148875 -2.121770 16 8 0 -6.805874 -0.082495 1.500905 17 8 0 4.547488 0.083261 -1.630292 18 8 0 7.692517 -2.928893 -0.246061 19 7 0 5.004553 -0.012858 0.629090 20 7 0 6.114289 -1.401565 -0.883799 21 6 0 0.966477 0.487220 -0.945062 22 6 0 3.958560 0.965399 0.959388 23 6 0 1.837450 1.276229 0.007557 24 6 0 4.007898 2.310094 0.198263 25 6 0 2.769197 2.252830 -0.728597 26 6 0 5.170937 -0.412522 -0.701551 27 6 0 6.899721 -2.065617 0.087220 28 6 0 5.714875 -0.626247 1.645291 29 6 0 6.630196 -1.595684 1.437405 30 1 0 -5.061501 -0.382412 2.390902 31 1 0 -2.391544 -2.565090 -0.507662 32 1 0 -7.510330 2.062129 0.061278 33 1 0 -6.041140 -1.647871 -0.926382 34 1 0 3.215407 3.969694 0.755321 35 1 0 2.450309 3.965508 -1.632112 36 1 0 6.248701 -1.695830 -1.845039 37 1 0 0.433419 1.168282 -1.614057 38 1 0 1.579845 -0.205134 -1.527679 39 1 0 4.091501 1.185801 2.022966 40 1 0 1.203767 1.844370 0.702632 41 1 0 4.945538 2.431342 -0.357887 42 1 0 3.050041 1.862495 -1.707253 43 1 0 5.483477 -0.261014 2.639823 44 1 0 7.172972 -2.046245 2.257302 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3231810 0.0462843 0.0438490 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3632.9185794163 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17356903 A.U. after 11 cycles Convg = 0.7245D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002277579 RMS 0.000207871 Step number 42 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.25D+00 RLast= 1.02D-01 DXMaxT set to 3.05D-01 Eigenvalues --- 0.00162 0.00337 0.00358 0.00444 0.00546 Eigenvalues --- 0.00900 0.01047 0.01209 0.01513 0.02036 Eigenvalues --- 0.02373 0.02522 0.02606 0.02636 0.02668 Eigenvalues --- 0.02796 0.02815 0.02899 0.03318 0.03490 Eigenvalues --- 0.03715 0.04352 0.04702 0.04897 0.05197 Eigenvalues --- 0.05276 0.05440 0.05467 0.05575 0.05634 Eigenvalues --- 0.05769 0.05833 0.06123 0.06533 0.06651 Eigenvalues --- 0.07095 0.07594 0.08032 0.08704 0.10746 Eigenvalues --- 0.11626 0.13228 0.13804 0.14523 0.14653 Eigenvalues --- 0.14953 0.15207 0.15350 0.15542 0.15606 Eigenvalues --- 0.15894 0.15969 0.15994 0.16052 0.16106 Eigenvalues --- 0.16329 0.16495 0.16943 0.17502 0.17535 Eigenvalues --- 0.17919 0.18250 0.18641 0.20441 0.21422 Eigenvalues --- 0.21576 0.21942 0.22131 0.22380 0.22480 Eigenvalues --- 0.22745 0.23497 0.23706 0.24214 0.24728 Eigenvalues --- 0.25022 0.25261 0.26155 0.27692 0.28230 Eigenvalues --- 0.28685 0.32983 0.33716 0.33887 0.33948 Eigenvalues --- 0.34308 0.34463 0.35187 0.36308 0.36544 Eigenvalues --- 0.38618 0.39800 0.41951 0.43015 0.45437 Eigenvalues --- 0.47051 0.48493 0.49154 0.50638 0.51300 Eigenvalues --- 0.51384 0.51987 0.53561 0.55597 0.57267 Eigenvalues --- 0.61020 0.61304 0.62452 0.65267 0.76613 Eigenvalues --- 0.77212 0.77856 0.78249 0.85326 0.91574 Eigenvalues --- 0.92732 0.94168 0.95221 0.96620 0.97528 Eigenvalues --- 0.98329 0.99438 0.99750 1.00277 1.02295 Eigenvalues --- 1.028981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.53439 0.06080 0.40481 Cosine: 0.972 > 0.500 Length: 1.028 GDIIS step was calculated using 3 of the last 42 vectors. Iteration 1 RMS(Cart)= 0.01934110 RMS(Int)= 0.00009944 Iteration 2 RMS(Cart)= 0.00022541 RMS(Int)= 0.00000394 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000394 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99863 -0.00010 0.00025 -0.00182 -0.00157 2.99705 R2 3.08757 -0.00012 -0.00052 -0.00099 -0.00151 3.08607 R3 2.99629 -0.00012 -0.00049 0.00104 0.00055 2.99684 R4 2.82874 -0.00007 0.00044 0.00065 0.00109 2.82983 R5 3.19242 0.00013 -0.00080 0.00357 0.00277 3.19520 R6 2.99709 -0.00009 -0.00020 -0.00017 -0.00038 2.99671 R7 3.01076 -0.00016 -0.00006 -0.00068 -0.00073 3.01003 R8 2.78330 0.00004 0.00020 -0.00045 -0.00025 2.78305 R9 3.12517 -0.00105 0.00120 0.00085 0.00205 3.12721 R10 2.99781 0.00039 -0.00073 0.00033 -0.00040 2.99742 R11 3.00556 -0.00023 -0.00054 0.00086 0.00032 3.00588 R12 2.81076 0.00021 0.00010 -0.00039 -0.00029 2.81047 R13 2.74577 0.00001 -0.00007 0.00036 0.00029 2.74606 R14 1.86970 0.00010 0.00010 -0.00053 -0.00043 1.86928 R15 1.86411 -0.00014 0.00043 -0.00068 -0.00025 1.86386 R16 1.86034 -0.00013 0.00011 0.00098 0.00109 1.86142 R17 1.83739 0.00007 0.00012 -0.00012 0.00000 1.83739 R18 2.67374 0.00008 0.00013 -0.00016 -0.00003 2.67371 R19 1.84610 0.00005 0.00016 -0.00023 -0.00006 1.84604 R20 2.69875 -0.00017 -0.00007 0.00025 0.00017 2.69892 R21 1.83185 0.00000 0.00002 0.00005 0.00007 1.83192 R22 2.67500 0.00005 0.00047 -0.00069 -0.00022 2.67479 R23 2.70060 -0.00003 -0.00001 -0.00013 -0.00014 2.70045 R24 2.31216 -0.00010 -0.00015 0.00028 0.00013 2.31228 R25 2.30271 0.00002 0.00002 -0.00003 -0.00001 2.30270 R26 2.77744 -0.00017 -0.00056 0.00068 0.00011 2.77755 R27 2.64428 0.00024 0.00037 -0.00066 -0.00029 2.64399 R28 2.61402 -0.00000 0.00005 -0.00001 0.00004 2.61406 R29 2.60572 0.00006 0.00006 -0.00008 -0.00002 2.60571 R30 2.67298 -0.00004 -0.00007 0.00010 0.00003 2.67301 R31 1.91660 0.00003 0.00003 -0.00004 -0.00000 1.91659 R32 2.85881 -0.00001 -0.00036 0.00060 0.00023 2.85904 R33 2.06625 -0.00000 0.00003 -0.00011 -0.00008 2.06617 R34 2.06579 -0.00001 0.00005 -0.00011 -0.00005 2.06574 R35 2.92142 0.00007 0.00011 -0.00003 0.00008 2.92149 R36 2.06789 -0.00001 0.00012 -0.00023 -0.00012 2.06777 R37 2.90540 0.00006 -0.00041 0.00061 0.00021 2.90561 R38 2.07652 0.00000 0.00008 -0.00009 -0.00001 2.07652 R39 2.92556 -0.00001 -0.00019 0.00012 -0.00007 2.92548 R40 2.07283 -0.00004 -0.00012 0.00026 0.00015 2.07297 R41 2.06058 0.00005 0.00001 -0.00005 -0.00004 2.06055 R42 2.74920 0.00010 0.00009 -0.00016 -0.00006 2.74913 R43 2.54997 -0.00001 -0.00004 0.00004 0.00000 2.54997 R44 2.04932 0.00003 0.00004 -0.00007 -0.00002 2.04929 R45 2.04391 0.00001 0.00002 -0.00000 0.00001 2.04393 A1 1.83780 0.00014 0.00146 0.00093 0.00240 1.84019 A2 1.79687 -0.00001 -0.00040 0.00140 0.00100 1.79787 A3 1.99638 0.00022 -0.00015 0.00026 0.00011 1.99649 A4 1.83209 0.00010 0.00047 -0.00025 0.00022 1.83231 A5 1.91214 -0.00050 -0.00126 -0.00122 -0.00249 1.90965 A6 2.06822 0.00008 0.00016 -0.00086 -0.00070 2.06751 A7 1.73458 -0.00003 0.00028 0.00095 0.00123 1.73582 A8 1.78639 -0.00016 -0.00028 -0.00066 -0.00094 1.78545 A9 1.95185 0.00015 0.00041 -0.00182 -0.00140 1.95044 A10 1.78978 0.00023 0.00046 -0.00156 -0.00109 1.78869 A11 2.05855 -0.00009 -0.00043 0.00120 0.00077 2.05931 A12 2.09165 -0.00010 -0.00034 0.00161 0.00127 2.09292 A13 1.81653 -0.00082 -0.00051 -0.00134 -0.00185 1.81468 A14 1.81548 0.00044 0.00061 -0.00033 0.00029 1.81576 A15 1.89722 0.00015 -0.00090 -0.00016 -0.00107 1.89616 A16 1.77215 0.00011 -0.00023 0.00254 0.00231 1.77446 A17 2.08805 0.00009 0.00043 0.00069 0.00112 2.08917 A18 2.04403 -0.00002 0.00057 -0.00151 -0.00094 2.04309 A19 2.13959 -0.00028 -0.00013 -0.00069 -0.00082 2.13877 A20 2.00155 -0.00228 -0.00579 -0.00043 -0.00623 1.99532 A21 2.10194 0.00018 0.00008 0.00091 0.00099 2.10294 A22 1.90431 -0.00012 -0.00137 0.00138 0.00001 1.90433 A23 1.93024 -0.00012 -0.00045 0.00106 0.00061 1.93085 A24 1.91846 0.00003 -0.00005 -0.00315 -0.00321 1.91525 A25 1.94087 -0.00011 0.00062 -0.00109 -0.00047 1.94039 A26 1.84043 -0.00004 -0.00027 0.00061 0.00034 1.84077 A27 1.89123 0.00003 0.00015 -0.00009 0.00006 1.89129 A28 1.93882 -0.00001 -0.00133 0.00198 0.00068 1.93950 A29 2.08109 -0.00003 -0.00008 -0.00007 -0.00015 2.08094 A30 2.08921 0.00004 -0.00027 0.00067 0.00040 2.08961 A31 2.10700 -0.00001 -0.00008 0.00024 0.00016 2.10717 A32 2.24707 0.00001 0.00010 -0.00017 -0.00007 2.24701 A33 2.00870 -0.00001 -0.00014 0.00022 0.00008 2.00878 A34 2.02731 -0.00000 -0.00001 0.00004 0.00003 2.02734 A35 1.89751 -0.00001 -0.00008 0.00051 0.00042 1.89793 A36 1.91469 -0.00000 0.00021 0.00011 0.00032 1.91501 A37 1.89184 -0.00001 0.00004 -0.00099 -0.00095 1.89089 A38 1.91888 0.00002 -0.00017 0.00027 0.00009 1.91897 A39 1.92079 0.00001 0.00046 -0.00057 -0.00011 1.92068 A40 1.91979 -0.00001 -0.00045 0.00066 0.00022 1.92001 A41 1.90943 -0.00007 -0.00092 0.00108 0.00015 1.90958 A42 1.88244 0.00002 -0.00014 0.00012 -0.00001 1.88243 A43 1.92283 0.00002 0.00081 -0.00104 -0.00024 1.92260 A44 2.03263 0.00006 0.00048 -0.00067 -0.00020 2.03242 A45 1.84006 0.00002 0.00031 -0.00029 0.00002 1.84008 A46 1.87491 -0.00005 -0.00045 0.00072 0.00027 1.87518 A47 1.91593 -0.00003 -0.00026 0.00007 -0.00020 1.91573 A48 1.85416 -0.00002 -0.00132 0.00231 0.00101 1.85517 A49 1.91960 0.00003 0.00081 -0.00108 -0.00028 1.91932 A50 1.95918 0.00004 0.00061 -0.00119 -0.00059 1.95858 A51 1.91342 -0.00002 0.00007 0.00009 0.00016 1.91358 A52 1.90068 -0.00001 0.00009 -0.00017 -0.00009 1.90059 A53 1.87164 0.00014 0.00009 0.00003 0.00012 1.87177 A54 1.91795 -0.00006 -0.00032 0.00039 0.00008 1.91803 A55 1.93940 -0.00002 0.00025 -0.00053 -0.00027 1.93913 A56 1.81012 -0.00005 -0.00052 0.00089 0.00038 1.81051 A57 1.95310 -0.00001 0.00020 -0.00036 -0.00016 1.95293 A58 1.96546 -0.00000 0.00023 -0.00032 -0.00009 1.96537 A59 1.90262 0.00002 0.00056 -0.00107 -0.00053 1.90209 A60 1.95394 -0.00004 0.00008 0.00033 0.00041 1.95434 A61 1.94752 0.00002 0.00042 -0.00069 -0.00026 1.94725 A62 1.79439 0.00004 -0.00085 0.00117 0.00035 1.79473 A63 1.93739 -0.00003 -0.00004 0.00003 -0.00002 1.93737 A64 1.92250 0.00000 -0.00026 0.00036 0.00010 1.92259 A65 2.14778 -0.00000 0.00011 -0.00011 -0.00000 2.14778 A66 2.13995 0.00004 0.00003 -0.00007 -0.00004 2.13991 A67 1.99534 -0.00004 -0.00015 0.00019 0.00004 1.99538 A68 2.10146 -0.00000 0.00001 -0.00003 -0.00002 2.10144 A69 2.21832 -0.00002 -0.00003 0.00004 0.00000 2.21833 A70 1.96340 0.00002 0.00002 -0.00001 0.00001 1.96341 A71 2.15762 0.00000 0.00008 -0.00024 -0.00016 2.15746 A72 1.99852 -0.00001 0.00001 -0.00003 -0.00001 1.99851 A73 2.12702 0.00000 -0.00010 0.00027 0.00017 2.12720 A74 2.09522 0.00001 -0.00005 0.00010 0.00006 2.09528 A75 2.06689 -0.00003 -0.00004 0.00008 0.00004 2.06694 A76 2.12104 0.00002 0.00008 -0.00018 -0.00010 2.12094 D1 -1.77938 0.00021 0.00720 -0.00559 0.00162 -1.77777 D2 2.58851 0.00005 0.00634 -0.00616 0.00018 2.58869 D3 0.32082 -0.00019 0.00655 -0.00632 0.00023 0.32106 D4 -3.12914 -0.00027 -0.01198 -0.00122 -0.01320 3.14085 D5 -1.23926 -0.00019 -0.01170 0.00058 -0.01112 -1.25039 D6 0.99921 -0.00033 -0.01198 -0.00141 -0.01339 0.98583 D7 2.73053 -0.00014 0.00988 -0.01247 -0.00259 2.72794 D8 0.81097 -0.00033 0.00827 -0.01392 -0.00565 0.80532 D9 -1.32966 0.00019 0.00945 -0.01153 -0.00208 -1.33174 D10 -2.74021 -0.00003 -0.00416 0.00309 -0.00107 -2.74129 D11 -0.90475 0.00017 -0.00366 0.00156 -0.00210 -0.90685 D12 1.35601 0.00002 -0.00402 0.00198 -0.00204 1.35397 D13 -2.20056 0.00006 0.00371 0.01611 0.01982 -2.18073 D14 2.24994 0.00019 0.00382 0.01690 0.02072 2.27066 D15 -0.08949 0.00018 0.00421 0.01515 0.01936 -0.07013 D16 0.92620 -0.00006 -0.00358 0.00735 0.00377 0.92997 D17 2.71854 -0.00007 -0.00323 0.00775 0.00452 2.72306 D18 -1.24448 -0.00005 -0.00367 0.00927 0.00559 -1.23889 D19 -1.32686 0.00037 0.01295 0.01057 0.02352 -1.30334 D20 3.10679 0.00037 0.01317 0.00837 0.02154 3.12833 D21 0.91669 0.00005 0.01262 0.01045 0.02308 0.93976 D22 0.83078 -0.00043 -0.01296 -0.00879 -0.02175 0.80903 D23 2.71266 -0.00016 -0.01253 -0.00871 -0.02124 2.69143 D24 -1.29042 -0.00001 -0.01163 -0.00792 -0.01955 -1.30997 D25 -1.76368 -0.00047 0.00796 -0.00524 0.00273 -1.76095 D26 2.63681 0.00024 0.00840 -0.00454 0.00387 2.64068 D27 0.32975 0.00003 0.00760 -0.00657 0.00103 0.33078 D28 2.66251 -0.00013 0.00452 -0.02221 -0.01769 2.64482 D29 0.56362 -0.00015 0.00465 -0.02291 -0.01826 0.54536 D30 -1.53294 -0.00013 0.00504 -0.02318 -0.01814 -1.55107 D31 -2.37477 0.00003 -0.00364 0.00758 0.00393 -2.37084 D32 -0.41829 0.00001 -0.00435 0.00883 0.00448 -0.41381 D33 1.76889 -0.00005 -0.00411 0.00833 0.00422 1.77311 D34 -2.63965 -0.00000 0.00295 -0.01150 -0.00855 -2.64819 D35 1.67022 -0.00004 0.00360 -0.01247 -0.00888 1.66135 D36 -0.49362 -0.00002 0.00357 -0.01268 -0.00911 -0.50273 D37 -2.32537 -0.00004 -0.00767 0.01300 0.00533 -2.32004 D38 -0.09878 -0.00001 -0.00779 0.01296 0.00517 -0.09362 D39 1.94270 -0.00005 -0.00797 0.01332 0.00535 1.94805 D40 2.50937 0.00004 0.00954 -0.01595 -0.00640 2.50297 D41 0.38723 0.00001 0.00975 -0.01594 -0.00618 0.38105 D42 -1.66709 0.00002 0.00997 -0.01648 -0.00651 -1.67360 D43 1.16871 0.00001 0.00098 -0.00291 -0.00193 1.16679 D44 -0.97066 -0.00000 0.00157 -0.00345 -0.00189 -0.97255 D45 -3.04708 0.00001 0.00163 -0.00375 -0.00212 -3.04920 D46 -1.85734 0.00003 0.00498 -0.01109 -0.00610 -1.86345 D47 2.28647 0.00002 0.00557 -0.01163 -0.00607 2.28041 D48 0.21005 0.00004 0.00563 -0.01193 -0.00630 0.20375 D49 0.09286 0.00000 0.00228 -0.00487 -0.00258 0.09028 D50 -3.06512 0.00004 0.00216 -0.00446 -0.00230 -3.06742 D51 3.11770 -0.00002 -0.00177 0.00343 0.00166 3.11936 D52 -0.04028 0.00001 -0.00190 0.00384 0.00194 -0.03834 D53 3.06519 -0.00001 -0.00286 0.00609 0.00323 3.06843 D54 -0.08274 -0.00002 -0.00339 0.00687 0.00348 -0.07926 D55 0.04089 0.00002 0.00120 -0.00219 -0.00099 0.03990 D56 -3.10704 0.00000 0.00067 -0.00141 -0.00074 -3.10779 D57 -3.13559 0.00001 0.00251 -0.00441 -0.00190 -3.13749 D58 0.02231 -0.00003 0.00264 -0.00482 -0.00218 0.02013 D59 -0.00957 0.00003 -0.00112 0.00275 0.00163 -0.00794 D60 -3.13486 -0.00001 -0.00099 0.00235 0.00135 -3.13350 D61 3.13728 0.00006 -0.00133 0.00393 0.00260 3.13988 D62 -0.00157 0.00001 -0.00227 0.00348 0.00121 -0.00036 D63 0.01140 0.00004 0.00233 -0.00330 -0.00097 0.01044 D64 -3.12745 -0.00001 0.00140 -0.00375 -0.00235 -3.12981 D65 1.20209 -0.00000 0.00169 -0.00216 -0.00048 1.20161 D66 -3.02314 -0.00001 0.00025 0.00003 0.00028 -3.02286 D67 -0.90837 -0.00001 0.00082 -0.00092 -0.00011 -0.90848 D68 -2.98480 0.00000 0.00179 -0.00156 0.00023 -2.98456 D69 -0.92684 -0.00001 0.00036 0.00063 0.00100 -0.92585 D70 1.18793 -0.00000 0.00092 -0.00032 0.00060 1.18853 D71 -0.86751 0.00001 0.00142 -0.00093 0.00049 -0.86702 D72 1.19044 -0.00000 -0.00002 0.00126 0.00125 1.19170 D73 -2.97797 0.00000 0.00055 0.00031 0.00086 -2.97711 D74 1.80431 -0.00004 0.00209 -0.00378 -0.00169 1.80262 D75 -0.22473 -0.00001 0.00265 -0.00465 -0.00201 -0.22675 D76 -2.34787 0.00003 0.00259 -0.00464 -0.00205 -2.34992 D77 -2.32548 -0.00007 0.00109 -0.00273 -0.00164 -2.32712 D78 1.92866 -0.00004 0.00165 -0.00361 -0.00196 1.92670 D79 -0.19448 -0.00001 0.00159 -0.00359 -0.00200 -0.19648 D80 -0.26804 -0.00005 0.00145 -0.00300 -0.00155 -0.26959 D81 -2.29709 -0.00002 0.00201 -0.00388 -0.00187 -2.29896 D82 1.86296 0.00002 0.00196 -0.00386 -0.00191 1.86105 D83 -2.58084 -0.00002 -0.00755 0.01178 0.00422 -2.57661 D84 -0.50499 -0.00004 -0.00765 0.01229 0.00463 -0.50036 D85 1.55028 -0.00003 -0.00844 0.01337 0.00493 1.55521 D86 1.60810 0.00000 -0.00673 0.01089 0.00416 1.61226 D87 -2.59924 -0.00002 -0.00684 0.01140 0.00457 -2.59467 D88 -0.54397 -0.00001 -0.00762 0.01248 0.00486 -0.53911 D89 -0.51398 0.00000 -0.00728 0.01168 0.00441 -0.50957 D90 1.56187 -0.00002 -0.00738 0.01219 0.00482 1.56668 D91 -2.66605 -0.00001 -0.00816 0.01327 0.00511 -2.66094 D92 0.47583 -0.00007 0.00348 -0.00570 -0.00222 0.47361 D93 -1.56381 -0.00009 0.00327 -0.00526 -0.00199 -1.56579 D94 2.65362 -0.00008 0.00389 -0.00608 -0.00219 2.65142 D95 2.47199 0.00004 0.00319 -0.00504 -0.00185 2.47014 D96 0.43235 0.00002 0.00298 -0.00460 -0.00161 0.43074 D97 -1.63341 0.00003 0.00360 -0.00542 -0.00182 -1.63523 D98 -1.69634 0.00000 0.00322 -0.00507 -0.00185 -1.69820 D99 2.54720 -0.00002 0.00301 -0.00463 -0.00162 2.54558 D100 0.48144 -0.00001 0.00363 -0.00546 -0.00183 0.47961 D101 -3.14039 -0.00004 0.00017 -0.00165 -0.00148 3.14131 D102 -0.00659 -0.00005 0.00008 -0.00151 -0.00143 -0.00802 D103 -0.00176 0.00002 0.00118 -0.00117 0.00002 -0.00175 D104 3.13204 0.00001 0.00109 -0.00102 0.00007 3.13211 D105 -0.01784 -0.00003 -0.00082 0.00076 -0.00006 -0.01790 D106 3.13179 -0.00002 -0.00073 0.00061 -0.00012 3.13168 D107 3.13054 -0.00002 -0.00025 -0.00007 -0.00032 3.13022 D108 -0.00301 -0.00001 -0.00016 -0.00022 -0.00038 -0.00339 Item Value Threshold Converged? Maximum Force 0.002278 0.002500 YES RMS Force 0.000208 0.001667 YES Maximum Displacement 0.096620 0.010000 NO RMS Displacement 0.019315 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.873885 0.000000 3 P 2.762557 5.223914 0.000000 4 O 1.585972 1.690825 4.088001 0.000000 5 O 1.633077 3.744012 1.654851 2.561428 0.000000 6 O 3.993915 1.585791 6.508096 2.500909 4.940263 7 O 1.585857 4.037882 3.254163 2.482475 2.553630 8 O 3.155666 1.592837 5.602598 2.557999 4.412235 9 O 3.274120 5.313305 1.586164 4.603929 2.553840 10 O 4.068169 6.156756 1.590642 5.107134 2.558409 11 O 8.675758 6.884065 10.823234 7.146400 9.204421 12 O 7.408228 5.474746 9.234073 5.892123 7.607726 13 O 6.640602 4.486558 9.178255 5.118021 7.576656 14 O 1.497480 3.146247 3.134736 2.592155 2.556400 15 O 3.523944 1.472727 5.226405 2.621729 3.807930 16 O 3.095494 5.912995 1.487236 4.534533 2.554175 17 O 8.744870 6.036931 11.132392 7.233751 9.527909 18 O 11.855038 9.380229 14.515718 10.523018 13.022291 19 N 8.906570 6.587328 11.486702 7.410203 9.891471 20 N 10.146059 7.539729 12.718015 8.717287 11.163894 21 C 5.214206 2.639089 7.509459 3.675167 5.888237 22 C 7.998603 5.867488 10.488912 6.465496 8.873171 23 C 6.043055 3.858927 8.367699 4.459345 6.722390 24 C 8.410462 6.251630 10.676674 6.832827 9.028103 25 C 7.351919 5.090596 9.483523 5.772072 7.829187 26 C 9.150654 6.565374 11.674545 7.658406 10.081473 27 C 10.906519 8.456830 13.565455 9.527166 12.040888 28 C 9.660181 7.520769 12.320074 8.237761 10.769321 29 C 10.604780 8.384926 13.302942 9.229473 11.780291 30 H 2.126156 4.867884 2.775130 3.323328 2.599383 31 H 2.712913 2.148712 4.944647 2.655206 3.971130 32 H 4.542954 6.760100 2.143106 5.551614 3.072521 33 H 2.815539 4.699156 2.131051 4.133697 2.599632 34 H 8.420710 6.722994 10.394522 6.911087 8.785212 35 H 8.111862 6.089206 9.811804 6.620482 8.205916 36 H 10.489474 7.775869 12.995337 9.085995 11.459314 37 H 5.172316 2.724229 7.165714 3.694195 5.546126 38 H 5.896591 3.107568 8.221984 4.439471 6.648639 39 H 8.286302 6.443963 10.782996 6.807401 9.200144 40 H 5.625106 3.911467 7.857518 4.077808 6.225786 41 H 9.376574 7.073527 11.626555 7.791970 9.972711 42 H 7.710923 5.199665 9.812649 6.152145 8.171557 43 H 9.595866 7.706028 12.244586 8.207896 10.716440 44 H 11.287221 9.205682 14.014230 9.966267 12.526024 6 7 8 9 10 6 O 0.000000 7 O 4.744899 0.000000 8 O 2.478691 4.204319 0.000000 9 O 6.793038 4.161910 5.409526 0.000000 10 O 7.406704 4.583199 6.794936 2.463057 0.000000 11 O 5.445486 8.828125 7.893689 11.572838 11.306661 12 O 4.406426 7.935891 6.802121 9.871516 9.501721 13 O 2.904024 6.975279 5.082836 9.632881 10.003054 14 O 4.492094 2.649674 2.773652 2.898457 4.560042 15 O 2.622168 4.928504 2.654403 5.147147 5.851650 16 O 7.029166 2.832323 6.122427 2.658084 2.625722 17 O 4.763310 9.450362 6.541890 11.295505 11.819143 18 O 8.118867 12.307696 9.203792 14.554419 15.500193 19 N 5.060145 9.237887 6.949150 11.849390 12.321126 20 N 6.234666 10.707427 7.642942 12.817874 13.580247 21 C 1.453153 6.022741 3.689231 7.795985 8.197045 22 C 4.292740 8.256088 6.483396 10.998292 11.246481 23 C 2.411130 6.533892 4.861870 8.869329 9.023117 24 C 4.780996 8.765369 7.164546 11.244706 11.229402 25 C 3.790766 7.908800 6.187642 9.985584 9.957204 26 C 5.177742 9.701275 6.892408 11.877637 12.469026 27 C 7.114435 11.322564 8.403426 13.692231 14.519495 28 C 5.997070 9.832643 7.688504 12.701664 13.251592 29 C 6.936973 10.826396 8.372421 13.574343 14.288360 30 H 5.686672 0.989178 5.004260 3.817071 4.106190 31 H 3.327709 3.837495 0.986313 4.609267 6.221388 32 H 7.894454 4.763050 7.452612 3.290206 0.972305 33 H 6.199425 3.841831 4.584707 0.985023 3.302570 34 H 5.409189 8.621360 7.886719 11.186783 10.758213 35 H 5.120447 8.737769 7.434548 10.390151 9.974975 36 H 6.597517 11.175880 7.852409 12.990980 13.823601 37 H 2.092711 6.121366 4.058997 7.458109 7.665809 38 H 2.075156 6.794867 3.815370 8.333360 8.952302 39 H 4.864504 8.336838 7.018380 11.403944 11.571575 40 H 2.594602 5.931531 5.033411 8.536542 8.475788 41 H 5.635596 9.802958 7.945180 12.130978 12.144391 42 H 4.025598 8.442333 6.227260 10.159427 10.268820 43 H 6.157932 9.597274 7.905463 12.741034 13.188954 44 H 7.768164 11.401065 9.098096 14.305807 15.054116 11 12 13 14 15 11 O 0.000000 12 O 2.638594 0.000000 13 O 3.199180 3.550937 0.000000 14 O 9.646515 8.351003 7.266956 0.000000 15 O 7.350933 5.474001 5.292875 3.696406 0.000000 16 O 11.167394 9.870232 9.529918 3.561943 6.229852 17 O 4.344341 4.281121 3.022760 9.085596 6.292914 18 O 7.485308 8.540912 6.087586 11.920166 10.006455 19 N 3.586526 4.789313 2.355135 9.389899 7.278337 20 N 5.637866 6.336942 4.192535 10.337766 8.038372 21 C 4.566432 3.251028 2.406901 5.754005 3.015975 22 C 2.385119 3.622779 1.415437 8.674054 6.568766 23 C 3.101512 2.415061 1.429018 6.798575 4.394388 24 C 1.414865 2.468028 2.394879 9.203156 6.662049 25 C 2.426766 1.428209 2.374690 8.125081 5.288554 26 C 4.392143 4.977821 2.978899 9.485826 7.048203 27 C 6.298375 7.407131 4.920714 11.079285 9.115975 28 C 4.410161 6.020968 3.323722 10.108460 8.365117 29 C 5.671699 7.186834 4.473288 10.909226 9.209050 30 H 9.700464 8.748560 7.949051 2.984262 5.608568 31 H 8.749380 7.580702 6.012327 1.943752 2.977960 32 H 11.469599 9.755984 10.357604 5.213375 6.547167 33 H 11.207710 9.600951 9.061580 2.071357 4.669985 34 H 0.976880 1.980014 3.618915 9.461789 7.049103 35 H 3.172767 0.969408 4.298323 9.004992 5.891469 36 H 6.335165 6.726451 4.867587 10.586589 8.128553 37 H 4.904447 3.002699 3.347875 5.776243 2.585105 38 H 4.988974 3.832244 2.587806 6.204273 3.376132 39 H 2.335782 4.183966 2.065956 9.048951 7.275677 40 H 3.074760 2.452262 2.078963 6.582839 4.530912 41 H 2.079148 3.064589 3.238175 10.103136 7.372843 42 H 3.317572 2.091353 2.880938 8.328126 5.204371 43 H 4.222948 6.137757 3.448865 10.148919 8.654606 44 H 6.423180 8.126944 5.330500 11.578737 10.112779 16 17 18 19 20 16 O 0.000000 17 O 11.764250 0.000000 18 O 14.899559 4.569544 0.000000 19 N 11.842240 2.307072 4.061186 0.000000 20 N 13.208918 2.284064 2.286975 2.334173 0.000000 21 C 8.164924 3.651597 7.569240 4.356705 5.472602 22 C 10.821598 2.798091 5.528378 1.469817 3.694158 23 C 8.861562 3.375597 7.211907 3.473763 5.120108 24 C 11.131937 2.933422 6.418166 2.564108 4.402301 25 C 10.081662 2.944219 7.161857 3.459489 4.954538 26 C 12.178369 1.223607 3.591346 1.399138 1.378880 27 C 13.936086 3.619500 1.218538 2.845774 1.414496 28 C 12.545365 3.549090 3.576377 1.383303 2.675308 29 C 13.540475 4.070301 2.395803 2.408534 2.385753 30 H 1.990353 10.410570 13.289096 10.220615 11.692174 31 H 5.449502 7.517365 10.124452 7.919868 8.611918 32 H 2.676019 12.314785 16.012325 12.698974 14.084466 33 H 2.993881 10.694194 13.776693 11.223321 12.111812 34 H 10.798731 4.752312 8.283073 4.367746 6.319846 35 H 10.541632 4.414237 8.767715 5.238695 6.540021 36 H 13.575900 2.470974 2.482314 3.240520 1.014218 37 H 7.968453 4.237249 8.437878 5.220783 6.265030 38 H 8.923350 2.963170 6.802841 4.042016 4.718515 39 H 10.978193 3.843037 5.919860 2.052663 4.385736 40 H 8.252418 4.434722 8.112539 4.232365 6.094701 41 H 12.140524 2.705978 6.020133 2.636482 4.041381 42 H 10.526070 2.325394 6.827713 3.577031 4.550375 43 H 12.357439 4.384999 4.508467 2.081824 3.756990 44 H 14.163425 5.151851 2.704793 3.389283 3.376846 21 22 23 24 25 21 C 0.000000 22 C 3.577060 0.000000 23 C 1.512940 2.345962 0.000000 24 C 3.724393 1.545987 2.412045 0.000000 25 C 2.532283 2.433751 1.537582 1.548099 0.000000 26 C 4.294930 2.475138 3.798673 3.094805 3.586082 27 C 6.534116 4.312709 6.064993 5.244383 6.029411 28 C 5.520624 2.467838 4.620576 3.689964 4.753560 29 C 6.485051 3.731974 5.768443 4.862504 5.864863 30 H 6.937138 9.218758 7.465140 9.686744 8.804420 31 H 4.564766 7.421283 5.737720 8.081020 7.066778 32 H 8.678921 11.556244 9.374710 11.509900 10.293748 33 H 7.276708 10.452620 8.398391 10.801443 9.579782 34 H 4.481263 3.100589 3.116045 1.921822 2.312042 35 H 3.849264 4.239670 3.210364 2.914789 1.962622 36 H 5.773009 4.493472 5.627484 5.023943 5.377592 37 H 1.093371 4.367772 2.147840 4.166089 2.722419 38 H 1.093142 3.630680 2.148902 3.895698 2.845181 39 H 4.367011 1.094219 3.027443 2.145084 3.234970 40 H 2.148025 2.906249 1.098845 2.889898 2.160081 41 H 4.464680 2.204141 3.335832 1.096971 2.214855 42 H 2.608330 2.957911 2.180586 2.179201 1.090394 43 H 5.816636 2.579783 4.755921 3.838211 5.003372 44 H 7.428664 4.592441 6.678355 5.762030 6.839416 26 27 28 29 30 26 C 0.000000 27 C 2.518614 0.000000 28 C 2.418512 2.429668 0.000000 29 C 2.846766 1.454779 1.349385 0.000000 30 H 10.682791 12.309427 10.811857 11.808082 0.000000 31 H 7.878032 9.349782 8.630412 9.307144 4.506921 32 H 12.933886 14.996028 13.601459 14.686098 4.187474 33 H 11.230197 12.948784 12.035295 12.853368 3.664226 34 H 5.015510 7.101239 5.305112 6.562984 9.450970 35 H 5.237278 7.686330 6.514159 7.599779 9.528161 36 H 2.028839 2.072276 3.689437 3.306066 12.150211 37 H 5.064625 7.418629 6.457999 7.435749 6.960260 38 H 3.675300 5.851535 5.223077 6.012060 7.716455 39 H 3.337953 4.712084 2.461888 3.810981 9.281442 40 H 4.772777 6.937690 5.234208 6.471491 6.828852 41 H 2.875351 4.920139 3.731384 4.715045 10.728832 42 H 3.267764 5.783742 4.953132 5.886835 9.339200 43 H 3.359311 3.431972 1.084438 2.131316 10.556723 44 H 3.928306 2.187306 2.125273 1.081600 12.370146 31 32 33 34 35 31 H 0.000000 32 H 6.912818 0.000000 33 H 3.727816 4.109525 0.000000 34 H 8.697426 10.896703 10.892821 0.000000 35 H 8.209788 10.251107 10.148697 2.500462 0.000000 36 H 8.804912 14.379115 12.278578 6.932644 6.820053 37 H 4.810335 8.157627 7.043132 4.606663 3.455991 38 H 4.749316 9.504270 7.740687 5.030915 4.269234 39 H 7.914274 11.806387 10.874268 3.181415 4.873742 40 H 5.807643 8.732086 8.140926 2.928264 3.391128 41 H 8.885822 12.452872 11.677181 2.570494 3.190941 42 H 7.125402 10.687665 9.723187 3.244625 2.189900 43 H 8.809840 13.469415 12.102751 5.154628 6.727054 44 H 10.001326 15.428097 13.566899 7.353172 8.572387 36 37 38 39 40 36 H 0.000000 37 H 6.471230 0.000000 38 H 4.894770 1.791175 0.000000 39 H 5.283738 5.160139 4.563582 0.000000 40 H 6.665740 2.533825 3.052285 3.249396 0.000000 41 H 4.576742 4.848061 4.427727 2.818873 3.935683 42 H 4.784424 2.704171 2.543129 3.933049 3.035070 43 H 4.770619 6.757128 5.707630 2.100114 5.155796 44 H 4.219794 8.408892 6.994713 4.471584 7.299258 41 42 43 44 41 H 0.000000 42 H 2.394890 0.000000 43 H 4.060106 5.415933 0.000000 44 H 5.637305 6.926973 2.487588 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.884212 -0.596420 0.644792 2 15 0 -1.393095 -0.708658 -0.783827 3 15 0 -6.468728 0.188851 0.065700 4 8 0 -2.404180 -0.075214 0.414231 5 8 0 -4.851741 0.521885 -0.048190 6 8 0 0.015489 -0.315553 -0.170562 7 8 0 -4.090533 -0.406440 2.205652 8 8 0 -1.468164 -2.273918 -0.498421 9 8 0 -6.695816 -0.972835 -0.990157 10 8 0 -7.168253 1.421365 -0.656599 11 8 0 3.828226 3.346442 1.135635 12 8 0 2.099793 3.506550 -0.851590 13 8 0 2.682666 0.385825 0.739158 14 8 0 -4.167249 -1.939379 0.045794 15 8 0 -1.735499 -0.188141 -2.118272 16 8 0 -6.807680 -0.038595 1.495822 17 8 0 4.533095 0.071331 -1.630248 18 8 0 7.710398 -2.903906 -0.239765 19 7 0 5.002617 -0.004013 0.627285 20 7 0 6.114594 -1.396241 -0.880553 21 6 0 0.967112 0.460727 -0.947388 22 6 0 3.953087 0.971466 0.954836 23 6 0 1.829427 1.263521 0.001781 24 6 0 3.994112 2.311603 0.185144 25 6 0 2.754704 2.242275 -0.739881 26 6 0 5.165079 -0.412638 -0.700955 27 6 0 6.911436 -2.045456 0.091230 28 6 0 5.724113 -0.602776 1.644365 29 6 0 6.646217 -1.566304 1.438989 30 1 0 -5.058085 -0.333134 2.397859 31 1 0 -2.406120 -2.577880 -0.472775 32 1 0 -7.511403 2.059742 -0.008448 33 1 0 -5.994411 -1.656859 -0.888111 34 1 0 3.190993 3.968858 0.734602 35 1 0 2.429406 3.952014 -1.646996 36 1 0 6.247125 -1.696061 -1.840335 37 1 0 0.430900 1.132568 -1.623085 38 1 0 1.587404 -0.231519 -1.522706 39 1 0 4.088111 1.198838 2.016620 40 1 0 1.189624 1.831719 0.691174 41 1 0 4.930497 2.434297 -0.372956 42 1 0 3.036699 1.849172 -1.717074 43 1 0 5.495434 -0.231152 2.637143 44 1 0 7.197741 -2.005275 2.259345 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3245154 0.0463372 0.0439179 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3634.8874403924 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17360320 A.U. after 11 cycles Convg = 0.7468D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000434354 RMS 0.000093060 Step number 43 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.59D-01 RLast= 8.20D-02 DXMaxT set to 3.05D-01 Eigenvalues --- 0.00148 0.00342 0.00369 0.00455 0.00539 Eigenvalues --- 0.00750 0.01063 0.01212 0.01401 0.01976 Eigenvalues --- 0.02379 0.02522 0.02607 0.02641 0.02662 Eigenvalues --- 0.02797 0.02842 0.02908 0.03304 0.03557 Eigenvalues --- 0.03750 0.04351 0.04695 0.04887 0.05181 Eigenvalues --- 0.05302 0.05432 0.05466 0.05573 0.05638 Eigenvalues --- 0.05771 0.05837 0.06129 0.06524 0.06625 Eigenvalues --- 0.07001 0.07591 0.08011 0.08690 0.10718 Eigenvalues --- 0.11641 0.13268 0.13869 0.14525 0.14572 Eigenvalues --- 0.14911 0.15304 0.15412 0.15618 0.15721 Eigenvalues --- 0.15924 0.15986 0.15994 0.16071 0.16136 Eigenvalues --- 0.16402 0.16831 0.17371 0.17528 0.17615 Eigenvalues --- 0.17912 0.18251 0.18641 0.20456 0.21266 Eigenvalues --- 0.21913 0.21943 0.22120 0.22388 0.22777 Eigenvalues --- 0.23086 0.23506 0.23688 0.24729 0.24771 Eigenvalues --- 0.25062 0.25542 0.26140 0.27265 0.27711 Eigenvalues --- 0.28238 0.32974 0.33721 0.33889 0.33925 Eigenvalues --- 0.34306 0.34468 0.35198 0.36309 0.36567 Eigenvalues --- 0.38619 0.40097 0.41862 0.42762 0.45317 Eigenvalues --- 0.46497 0.48492 0.49106 0.50564 0.51289 Eigenvalues --- 0.51375 0.52148 0.53599 0.55492 0.56877 Eigenvalues --- 0.61018 0.61306 0.62350 0.65257 0.76008 Eigenvalues --- 0.77161 0.77718 0.78546 0.85869 0.91181 Eigenvalues --- 0.92367 0.94164 0.95251 0.96534 0.97742 Eigenvalues --- 0.98358 0.99392 0.99718 1.00281 1.01609 Eigenvalues --- 1.035071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.433 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.33201 0.13008 -0.22426 -0.43102 -0.00725 DIIS coeff's: 0.22407 -0.07161 0.13310 -0.08031 -0.03421 DIIS coeff's: 0.00110 0.04872 -0.03728 -0.00563 0.00010 DIIS coeff's: 0.02239 Cosine: 0.614 > 0.500 Length: 2.059 GDIIS step was calculated using 16 of the last 43 vectors. Iteration 1 RMS(Cart)= 0.01245131 RMS(Int)= 0.00002927 Iteration 2 RMS(Cart)= 0.00012852 RMS(Int)= 0.00001389 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001389 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99705 0.00012 -0.00064 -0.00011 -0.00075 2.99630 R2 3.08607 0.00033 -0.00000 0.00021 0.00021 3.08628 R3 2.99684 -0.00030 0.00007 -0.00010 -0.00003 2.99681 R4 2.82983 0.00012 0.00039 0.00011 0.00050 2.83033 R5 3.19520 -0.00000 0.00108 0.00068 0.00176 3.19695 R6 2.99671 -0.00021 -0.00011 -0.00022 -0.00032 2.99639 R7 3.01003 -0.00008 -0.00019 -0.00015 -0.00033 3.00969 R8 2.78305 0.00011 -0.00019 0.00009 -0.00010 2.78295 R9 3.12721 -0.00035 -0.00001 -0.00004 -0.00005 3.12717 R10 2.99742 0.00017 0.00039 0.00013 0.00053 2.99794 R11 3.00588 -0.00026 0.00012 -0.00001 0.00011 3.00599 R12 2.81047 0.00034 0.00004 0.00016 0.00020 2.81067 R13 2.74606 0.00004 0.00011 0.00007 0.00018 2.74625 R14 1.86928 0.00021 -0.00021 0.00028 0.00008 1.86935 R15 1.86386 -0.00012 -0.00065 0.00015 -0.00050 1.86337 R16 1.86142 0.00043 0.00093 0.00022 0.00116 1.86258 R17 1.83739 0.00009 -0.00006 0.00013 0.00007 1.83746 R18 2.67371 0.00004 0.00007 -0.00005 0.00002 2.67373 R19 1.84604 0.00009 0.00004 0.00008 0.00012 1.84616 R20 2.69892 -0.00024 -0.00026 -0.00018 -0.00043 2.69849 R21 1.83192 0.00002 0.00002 -0.00000 0.00002 1.83194 R22 2.67479 0.00004 0.00005 0.00007 0.00012 2.67491 R23 2.70045 0.00002 -0.00012 -0.00001 -0.00013 2.70033 R24 2.31228 -0.00013 -0.00003 -0.00005 -0.00008 2.31220 R25 2.30270 0.00001 -0.00001 0.00001 0.00000 2.30270 R26 2.77755 -0.00009 -0.00024 0.00005 -0.00019 2.77736 R27 2.64399 0.00029 0.00016 0.00024 0.00040 2.64439 R28 2.61406 -0.00002 -0.00005 0.00003 -0.00002 2.61405 R29 2.60571 0.00005 -0.00001 -0.00000 -0.00002 2.60569 R30 2.67301 -0.00004 -0.00006 -0.00001 -0.00006 2.67295 R31 1.91659 0.00003 -0.00005 0.00005 0.00000 1.91660 R32 2.85904 0.00000 0.00010 0.00009 0.00020 2.85924 R33 2.06617 0.00001 -0.00009 0.00011 0.00002 2.06619 R34 2.06574 -0.00004 -0.00004 -0.00014 -0.00018 2.06555 R35 2.92149 0.00005 0.00006 0.00006 0.00010 2.92160 R36 2.06777 0.00000 -0.00006 0.00001 -0.00006 2.06772 R37 2.90561 0.00006 0.00057 -0.00000 0.00057 2.90618 R38 2.07652 -0.00001 -0.00001 -0.00003 -0.00004 2.07648 R39 2.92548 0.00006 0.00013 0.00035 0.00047 2.92596 R40 2.07297 -0.00006 -0.00016 0.00004 -0.00011 2.07286 R41 2.06055 0.00005 0.00016 -0.00000 0.00016 2.06070 R42 2.74913 0.00012 0.00002 0.00011 0.00013 2.74926 R43 2.54997 -0.00000 -0.00001 0.00002 0.00001 2.54998 R44 2.04929 0.00003 -0.00005 0.00006 0.00001 2.04930 R45 2.04393 0.00000 -0.00007 0.00004 -0.00003 2.04390 A1 1.84019 0.00007 0.00069 0.00008 0.00076 1.84095 A2 1.79787 -0.00001 0.00015 0.00054 0.00069 1.79855 A3 1.99649 -0.00003 -0.00005 -0.00054 -0.00059 1.99590 A4 1.83231 -0.00001 0.00010 0.00002 0.00012 1.83242 A5 1.90965 0.00003 -0.00026 -0.00006 -0.00032 1.90933 A6 2.06751 -0.00003 -0.00046 0.00002 -0.00043 2.06708 A7 1.73582 -0.00007 -0.00036 0.00047 0.00011 1.73593 A8 1.78545 -0.00008 -0.00034 0.00005 -0.00030 1.78515 A9 1.95044 0.00014 -0.00011 -0.00007 -0.00018 1.95027 A10 1.78869 0.00015 0.00039 -0.00031 0.00009 1.78877 A11 2.05931 -0.00003 0.00023 -0.00006 0.00017 2.05948 A12 2.09292 -0.00011 0.00006 0.00001 0.00006 2.09298 A13 1.81468 -0.00001 -0.00045 0.00055 0.00010 1.81478 A14 1.81576 0.00014 0.00019 -0.00000 0.00018 1.81594 A15 1.89616 -0.00010 0.00003 -0.00061 -0.00058 1.89557 A16 1.77446 -0.00016 0.00033 -0.00010 0.00023 1.77469 A17 2.08917 0.00007 0.00045 0.00008 0.00054 2.08971 A18 2.04309 0.00007 -0.00059 0.00015 -0.00043 2.04266 A19 2.13877 -0.00010 -0.00020 -0.00005 -0.00024 2.13853 A20 1.99532 -0.00037 0.00013 0.00008 0.00021 1.99553 A21 2.10294 0.00022 0.00073 0.00033 0.00106 2.10399 A22 1.90433 -0.00005 0.00007 0.00051 0.00058 1.90490 A23 1.93085 -0.00018 -0.00004 -0.00024 -0.00028 1.93056 A24 1.91525 0.00034 -0.00021 0.00079 0.00059 1.91583 A25 1.94039 -0.00009 -0.00095 -0.00007 -0.00102 1.93937 A26 1.84077 -0.00011 -0.00060 0.00019 -0.00041 1.84036 A27 1.89129 -0.00003 0.00007 -0.00007 0.00000 1.89129 A28 1.93950 0.00004 0.00034 0.00028 0.00075 1.94025 A29 2.08094 0.00007 0.00001 0.00005 0.00009 2.08103 A30 2.08961 -0.00003 0.00001 0.00004 0.00007 2.08968 A31 2.10717 -0.00004 0.00002 -0.00018 -0.00014 2.10702 A32 2.24701 0.00002 -0.00005 0.00008 0.00002 2.24703 A33 2.00878 -0.00001 0.00006 -0.00004 0.00002 2.00880 A34 2.02734 -0.00001 0.00001 -0.00003 -0.00002 2.02733 A35 1.89793 -0.00000 -0.00014 0.00066 0.00052 1.89845 A36 1.91501 0.00001 0.00003 -0.00005 -0.00002 1.91499 A37 1.89089 -0.00004 -0.00029 -0.00074 -0.00103 1.88986 A38 1.91897 0.00001 0.00003 0.00033 0.00036 1.91933 A39 1.92068 0.00003 0.00013 -0.00019 -0.00006 1.92061 A40 1.92001 -0.00002 0.00023 -0.00002 0.00022 1.92022 A41 1.90958 -0.00003 0.00021 0.00014 0.00032 1.90991 A42 1.88243 0.00000 0.00010 -0.00006 0.00009 1.88252 A43 1.92260 0.00002 -0.00050 0.00017 -0.00035 1.92225 A44 2.03242 0.00007 -0.00001 0.00023 0.00020 2.03263 A45 1.84008 -0.00000 0.00018 -0.00012 0.00007 1.84015 A46 1.87518 -0.00006 -0.00003 -0.00036 -0.00039 1.87479 A47 1.91573 0.00002 0.00036 -0.00021 0.00012 1.91585 A48 1.85517 -0.00007 0.00030 -0.00007 0.00030 1.85547 A49 1.91932 0.00002 -0.00050 0.00039 -0.00012 1.91921 A50 1.95858 0.00006 -0.00011 -0.00002 -0.00017 1.95842 A51 1.91358 -0.00005 0.00000 -0.00007 -0.00006 1.91352 A52 1.90059 0.00002 -0.00008 0.00000 -0.00007 1.90052 A53 1.87177 0.00013 0.00082 0.00030 0.00112 1.87289 A54 1.91803 -0.00006 -0.00014 0.00021 0.00006 1.91808 A55 1.93913 -0.00001 -0.00021 0.00001 -0.00019 1.93893 A56 1.81051 -0.00005 0.00019 -0.00019 0.00004 1.81055 A57 1.95293 -0.00002 -0.00011 -0.00026 -0.00038 1.95255 A58 1.96537 0.00001 -0.00047 -0.00006 -0.00055 1.96482 A59 1.90209 0.00001 0.00004 -0.00016 -0.00015 1.90195 A60 1.95434 -0.00006 -0.00028 0.00004 -0.00026 1.95409 A61 1.94725 0.00001 -0.00009 -0.00024 -0.00032 1.94694 A62 1.79473 0.00005 0.00042 0.00010 0.00058 1.79531 A63 1.93737 -0.00003 -0.00022 0.00032 0.00009 1.93747 A64 1.92259 0.00001 0.00016 -0.00003 0.00012 1.92271 A65 2.14778 0.00000 -0.00011 -0.00002 -0.00012 2.14766 A66 2.13991 0.00003 0.00011 -0.00002 0.00009 2.14000 A67 1.99538 -0.00003 0.00001 0.00004 0.00005 1.99543 A68 2.10144 0.00000 0.00001 -0.00000 0.00001 2.10145 A69 2.21833 -0.00001 -0.00008 0.00006 -0.00001 2.21831 A70 1.96341 0.00001 0.00007 -0.00006 0.00001 1.96342 A71 2.15746 0.00003 -0.00004 0.00013 0.00007 2.15754 A72 1.99851 -0.00001 -0.00001 -0.00002 -0.00003 1.99848 A73 2.12720 -0.00002 0.00005 -0.00010 -0.00005 2.12715 A74 2.09528 0.00001 0.00001 -0.00001 0.00000 2.09528 A75 2.06694 -0.00004 -0.00007 -0.00012 -0.00019 2.06675 A76 2.12094 0.00003 0.00005 0.00013 0.00018 2.12113 D1 -1.77777 -0.00003 -0.00014 0.00057 0.00043 -1.77734 D2 2.58869 -0.00004 -0.00054 0.00032 -0.00022 2.58847 D3 0.32106 0.00003 -0.00004 0.00024 0.00020 0.32126 D4 3.14085 -0.00006 0.00022 0.00046 0.00069 3.14153 D5 -1.25039 -0.00005 0.00068 0.00109 0.00177 -1.24861 D6 0.98583 -0.00008 0.00002 0.00110 0.00112 0.98695 D7 2.72794 -0.00001 -0.00467 -0.00277 -0.00744 2.72050 D8 0.80532 -0.00007 -0.00551 -0.00306 -0.00857 0.79675 D9 -1.33174 -0.00008 -0.00493 -0.00302 -0.00795 -1.33969 D10 -2.74129 -0.00003 0.00058 0.00044 0.00102 -2.74026 D11 -0.90685 0.00008 0.00082 0.00026 0.00108 -0.90577 D12 1.35397 -0.00002 0.00058 0.00025 0.00084 1.35481 D13 -2.18073 0.00004 0.00303 0.00301 0.00605 -2.17469 D14 2.27066 0.00011 0.00341 0.00290 0.00631 2.27697 D15 -0.07013 0.00015 0.00276 0.00324 0.00600 -0.06413 D16 0.92997 -0.00005 -0.00134 -0.00264 -0.00398 0.92599 D17 2.72306 -0.00011 -0.00171 -0.00221 -0.00392 2.71914 D18 -1.23889 -0.00010 -0.00095 -0.00259 -0.00354 -1.24242 D19 -1.30334 -0.00015 0.00019 0.00094 0.00114 -1.30220 D20 3.12833 -0.00002 -0.00006 0.00087 0.00080 3.12913 D21 0.93976 -0.00013 0.00051 0.00102 0.00152 0.94129 D22 0.80903 -0.00012 -0.00311 -0.00267 -0.00578 0.80325 D23 2.69143 -0.00003 -0.00296 -0.00254 -0.00548 2.68595 D24 -1.30997 -0.00003 -0.00308 -0.00236 -0.00544 -1.31541 D25 -1.76095 -0.00010 -0.00268 -0.00208 -0.00476 -1.76572 D26 2.64068 -0.00007 -0.00236 -0.00264 -0.00501 2.63567 D27 0.33078 -0.00007 -0.00284 -0.00278 -0.00562 0.32517 D28 2.64482 -0.00015 -0.00821 -0.00891 -0.01712 2.62770 D29 0.54536 -0.00017 -0.00817 -0.00969 -0.01787 0.52749 D30 -1.55107 -0.00014 -0.00830 -0.00919 -0.01749 -1.56857 D31 -2.37084 0.00004 0.00212 0.00145 0.00355 -2.36729 D32 -0.41381 0.00002 0.00270 0.00149 0.00421 -0.40960 D33 1.77311 -0.00002 0.00183 0.00157 0.00341 1.77651 D34 -2.64819 0.00004 -0.00004 0.00126 0.00125 -2.64694 D35 1.66135 0.00000 -0.00041 0.00121 0.00078 1.66212 D36 -0.50273 0.00002 -0.00034 0.00140 0.00105 -0.50168 D37 -2.32004 -0.00007 0.00145 0.00091 0.00235 -2.31769 D38 -0.09362 -0.00001 0.00165 0.00125 0.00289 -0.09073 D39 1.94805 -0.00006 0.00140 0.00087 0.00228 1.95033 D40 2.50297 0.00006 -0.00279 -0.00115 -0.00392 2.49904 D41 0.38105 0.00001 -0.00305 -0.00096 -0.00397 0.37708 D42 -1.67360 0.00002 -0.00287 -0.00113 -0.00399 -1.67759 D43 1.16679 0.00001 0.00084 -0.00032 0.00054 1.16733 D44 -0.97255 -0.00002 0.00055 -0.00052 0.00001 -0.97254 D45 -3.04920 0.00002 0.00045 -0.00012 0.00034 -3.04886 D46 -1.86345 0.00006 -0.00037 0.00068 0.00033 -1.86311 D47 2.28041 0.00003 -0.00067 0.00048 -0.00020 2.28020 D48 0.20375 0.00006 -0.00076 0.00088 0.00013 0.20388 D49 0.09028 0.00002 -0.00085 0.00076 -0.00010 0.09018 D50 -3.06742 0.00005 -0.00020 0.00114 0.00094 -3.06648 D51 3.11936 -0.00003 0.00037 -0.00024 0.00013 3.11949 D52 -0.03834 0.00001 0.00102 0.00014 0.00116 -0.03718 D53 3.06843 -0.00003 0.00111 -0.00055 0.00056 3.06898 D54 -0.07926 -0.00003 0.00113 -0.00063 0.00050 -0.07876 D55 0.03990 0.00001 -0.00012 0.00045 0.00033 0.04023 D56 -3.10779 0.00000 -0.00010 0.00037 0.00028 -3.10751 D57 -3.13749 0.00000 -0.00145 -0.00059 -0.00204 -3.13953 D58 0.02013 -0.00003 -0.00210 -0.00097 -0.00307 0.01706 D59 -0.00794 0.00001 0.00114 0.00043 0.00157 -0.00636 D60 -3.13350 -0.00003 0.00049 0.00006 0.00055 -3.13296 D61 3.13988 0.00002 0.00150 0.00136 0.00286 -3.14044 D62 -0.00036 0.00003 0.00200 0.00108 0.00308 0.00272 D63 0.01044 0.00002 -0.00111 0.00033 -0.00079 0.00965 D64 -3.12981 0.00003 -0.00062 0.00005 -0.00057 -3.13037 D65 1.20161 -0.00003 -0.00340 0.00055 -0.00287 1.19874 D66 -3.02286 -0.00006 -0.00285 0.00031 -0.00252 -3.02538 D67 -0.90848 -0.00003 -0.00302 0.00025 -0.00277 -0.91125 D68 -2.98456 -0.00000 -0.00344 0.00110 -0.00236 -2.98693 D69 -0.92585 -0.00003 -0.00289 0.00086 -0.00201 -0.92786 D70 1.18853 -0.00000 -0.00305 0.00079 -0.00225 1.18628 D71 -0.86702 0.00000 -0.00304 0.00116 -0.00190 -0.86892 D72 1.19170 -0.00003 -0.00249 0.00093 -0.00155 1.19015 D73 -2.97711 0.00000 -0.00266 0.00086 -0.00179 -2.97890 D74 1.80262 -0.00005 0.00059 -0.00071 -0.00011 1.80251 D75 -0.22675 -0.00001 0.00031 -0.00099 -0.00068 -0.22742 D76 -2.34992 0.00001 0.00082 -0.00066 0.00016 -2.34976 D77 -2.32712 -0.00004 0.00094 -0.00041 0.00053 -2.32659 D78 1.92670 0.00000 0.00066 -0.00069 -0.00003 1.92667 D79 -0.19648 0.00003 0.00117 -0.00036 0.00081 -0.19567 D80 -0.26959 -0.00004 0.00114 -0.00068 0.00046 -0.26913 D81 -2.29896 -0.00000 0.00086 -0.00096 -0.00010 -2.29906 D82 1.86105 0.00002 0.00137 -0.00063 0.00073 1.86179 D83 -2.57661 0.00001 0.00315 0.00026 0.00340 -2.57321 D84 -0.50036 -0.00003 0.00306 0.00029 0.00334 -0.49702 D85 1.55521 0.00000 0.00338 0.00046 0.00384 1.55905 D86 1.61226 -0.00001 0.00258 0.00058 0.00315 1.61541 D87 -2.59467 -0.00005 0.00249 0.00060 0.00309 -2.59158 D88 -0.53911 -0.00002 0.00281 0.00077 0.00359 -0.53551 D89 -0.50957 0.00000 0.00270 0.00069 0.00339 -0.50619 D90 1.56668 -0.00003 0.00261 0.00071 0.00333 1.57001 D91 -2.66094 -0.00000 0.00293 0.00088 0.00383 -2.65711 D92 0.47361 -0.00006 -0.00285 -0.00001 -0.00286 0.47075 D93 -1.56579 -0.00007 -0.00301 0.00010 -0.00290 -1.56869 D94 2.65142 -0.00007 -0.00306 -0.00031 -0.00337 2.64805 D95 2.47014 0.00004 -0.00187 0.00033 -0.00152 2.46862 D96 0.43074 0.00003 -0.00202 0.00045 -0.00156 0.42918 D97 -1.63523 0.00003 -0.00207 0.00003 -0.00204 -1.63727 D98 -1.69820 -0.00000 -0.00213 -0.00013 -0.00226 -1.70045 D99 2.54558 -0.00001 -0.00229 -0.00002 -0.00229 2.54329 D100 0.47961 -0.00001 -0.00234 -0.00043 -0.00277 0.47685 D101 3.14131 0.00000 -0.00030 -0.00068 -0.00098 3.14032 D102 -0.00802 -0.00001 -0.00058 -0.00080 -0.00138 -0.00940 D103 -0.00175 -0.00001 -0.00083 -0.00039 -0.00122 -0.00297 D104 3.13211 -0.00002 -0.00111 -0.00051 -0.00162 3.13049 D105 -0.01790 -0.00001 0.00004 -0.00031 -0.00027 -0.01817 D106 3.13168 0.00000 0.00033 -0.00018 0.00014 3.13182 D107 3.13022 -0.00000 0.00001 -0.00022 -0.00021 3.13001 D108 -0.00339 0.00001 0.00030 -0.00010 0.00020 -0.00319 Item Value Threshold Converged? Maximum Force 0.000434 0.002500 YES RMS Force 0.000093 0.001667 YES Maximum Displacement 0.045318 0.010000 NO RMS Displacement 0.012482 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.874172 0.000000 3 P 2.762815 5.224827 0.000000 4 O 1.585575 1.691755 4.088341 0.000000 5 O 1.633187 3.744886 1.654825 2.561944 0.000000 6 O 3.993856 1.585621 6.509123 2.501624 4.941568 7 O 1.585841 4.038897 3.253394 2.482829 2.553822 8 O 3.154975 1.592661 5.601603 2.558296 4.411446 9 O 3.273880 5.314256 1.586443 4.604311 2.554141 10 O 4.068550 6.157700 1.590700 5.107913 2.558611 11 O 8.661050 6.882394 10.801018 7.134107 9.183627 12 O 7.395642 5.470088 9.216562 5.881892 7.591042 13 O 6.628410 4.486133 9.164231 5.105495 7.562414 14 O 1.497748 3.145400 3.135451 2.591545 2.556413 15 O 3.524461 1.472674 5.227916 2.622325 3.808868 16 O 3.095975 5.913814 1.487343 4.534198 2.553707 17 O 8.739658 6.037594 11.129862 7.226687 9.523905 18 O 11.850665 9.384003 14.515006 10.515590 13.019292 19 N 8.895780 6.587720 11.475064 7.398556 9.879302 20 N 10.139582 7.540808 12.714807 8.708378 11.158870 21 C 5.212692 2.639817 7.509005 3.673590 5.887498 22 C 7.985635 5.866818 10.472944 6.452706 8.857302 23 C 6.031466 3.855526 8.353927 4.448067 6.708498 24 C 8.397794 6.249838 10.660102 6.821081 9.011921 25 C 7.341628 5.088160 9.470625 5.762566 7.816352 26 C 9.143628 6.566428 11.669331 7.649560 10.074930 27 C 10.899971 8.459427 13.561324 9.518197 12.035034 28 C 9.648295 7.521703 12.306589 8.225184 10.755543 29 C 10.595010 8.386928 13.293095 9.218259 11.769593 30 H 2.126572 4.868692 2.772477 3.322484 2.596595 31 H 2.709855 2.148169 4.941943 2.653084 3.968319 32 H 4.544649 6.763221 2.142496 5.554495 3.074396 33 H 2.814084 4.696793 2.132143 4.131674 2.598254 34 H 8.403123 6.717744 10.368808 6.896554 8.761165 35 H 8.100807 6.084663 9.796503 6.611655 8.191417 36 H 10.485678 7.777635 12.996517 9.079168 11.458099 37 H 5.170708 2.720724 7.165341 3.693625 5.545906 38 H 5.901771 3.115488 8.230333 4.443172 6.655969 39 H 8.270858 6.443204 10.762376 6.793008 9.180295 40 H 5.606408 3.902927 7.833848 4.060507 6.202356 41 H 9.364819 7.071488 11.611956 7.780739 9.958258 42 H 7.705132 5.199333 9.806431 6.146271 8.164842 43 H 9.581347 7.706343 12.226405 8.193612 10.698701 44 H 11.276645 9.207822 14.002907 9.954471 12.514083 6 7 8 9 10 6 O 0.000000 7 O 4.745839 0.000000 8 O 2.478509 4.204414 0.000000 9 O 6.793809 4.159957 5.407601 0.000000 10 O 7.408468 4.583463 6.793720 2.463551 0.000000 11 O 5.450099 8.811499 7.900849 11.556869 11.280523 12 O 4.409252 7.924533 6.802473 9.857344 9.481757 13 O 2.903076 6.958506 5.091800 9.625234 9.987770 14 O 4.490600 2.649545 2.771195 2.897909 4.560228 15 O 2.622109 4.929420 2.654251 5.149825 5.852764 16 O 7.029487 2.830926 6.122387 2.658837 2.625517 17 O 4.756676 9.439950 6.548693 11.299652 11.816965 18 O 8.111666 12.293591 9.216853 14.563917 15.499715 19 N 5.056050 9.220433 6.959340 11.845810 12.308334 20 N 6.226164 10.693110 7.651897 12.823247 13.577464 21 C 1.453251 6.021071 3.692155 7.797287 8.196909 22 C 4.291952 8.238156 6.492441 10.989486 11.228622 23 C 2.411741 6.521449 4.865375 8.859598 9.008116 24 C 4.781638 8.749786 7.170916 11.234355 11.210521 25 C 3.791576 7.897492 6.191356 9.977193 9.942697 26 C 5.171310 9.687724 6.901478 11.880169 12.463692 27 C 7.107469 11.306960 8.415532 13.697721 14.515255 28 C 5.993271 9.812641 7.700484 12.697221 13.236620 29 C 6.931815 10.807475 8.385348 13.574217 14.277495 30 H 5.686987 0.989220 5.006152 3.815440 4.103066 31 H 3.326480 3.834309 0.986050 4.606341 6.218535 32 H 7.898858 4.764563 7.453103 3.289282 0.972341 33 H 6.196810 3.840134 4.580231 0.985636 3.302728 34 H 5.412132 8.603486 7.889199 11.166330 10.728450 35 H 5.122291 8.728069 7.434207 10.377866 9.957440 36 H 6.588355 11.164320 7.860774 13.000653 13.825869 37 H 2.092790 6.122067 4.055458 7.457286 7.666288 38 H 2.074421 6.797120 3.825019 8.345109 8.961382 39 H 4.865657 8.315930 7.028440 11.391069 11.548220 40 H 2.596464 5.914195 5.032759 8.516433 8.449918 41 H 5.634171 9.787902 7.950857 12.122808 12.127862 42 H 4.025135 8.434997 6.231988 10.157667 10.261778 43 H 6.155871 9.574599 7.917543 12.731993 13.168588 44 H 7.763391 11.380613 9.111752 14.304720 15.041505 11 12 13 14 15 11 O 0.000000 12 O 2.637623 0.000000 13 O 3.200177 3.550037 0.000000 14 O 9.637845 8.340779 7.261712 0.000000 15 O 7.345484 5.464909 5.293374 3.696454 0.000000 16 O 11.142377 9.851629 9.512116 3.564430 6.231109 17 O 4.344740 4.282036 3.023629 9.086025 6.298811 18 O 7.485384 8.541217 6.088608 11.925520 10.017757 19 N 3.587217 4.789122 2.355374 9.387258 7.281805 20 N 5.638737 6.337691 4.192838 10.339163 8.046279 21 C 4.568982 3.252752 2.407037 5.753182 3.017163 22 C 2.386156 3.622165 1.415501 8.668524 6.568608 23 C 3.104382 2.415003 1.428951 6.791001 4.389475 24 C 1.414876 2.467838 2.395054 9.196357 6.659186 25 C 2.427031 1.427979 2.375154 8.118604 5.284544 26 C 4.392757 4.978351 2.979672 9.486010 7.054385 27 C 6.298761 7.407386 4.921425 11.082065 9.125086 28 C 4.410928 6.020587 3.323839 10.106031 8.369246 29 C 5.672211 7.186651 4.473692 10.909416 9.215814 30 H 9.678136 8.731803 7.930421 2.987698 5.608607 31 H 8.751603 7.577315 6.017527 1.939809 2.978801 32 H 11.443405 9.738239 10.342034 5.214204 6.550355 33 H 11.192620 9.585454 9.053681 2.069681 4.668725 34 H 0.976945 1.977846 3.617560 9.449009 7.038993 35 H 3.171298 0.969421 4.298109 8.995628 5.882822 36 H 6.335809 6.727490 4.868227 10.590125 8.138323 37 H 4.908058 3.006247 3.348289 5.772367 2.579369 38 H 4.989284 3.833123 2.588680 6.211604 3.388620 39 H 2.336763 4.182816 2.065745 9.041863 7.274193 40 H 3.080423 2.451241 2.078807 6.568233 4.517767 41 H 2.078977 3.064984 3.238043 10.097124 7.370776 42 H 3.317275 2.090996 2.883388 8.325663 5.204330 43 H 4.223998 6.137083 3.448613 10.144260 8.656698 44 H 6.423855 8.126710 5.330836 11.578799 10.119544 16 17 18 19 20 16 O 0.000000 17 O 11.757147 0.000000 18 O 14.892089 4.569533 0.000000 19 N 11.825472 2.307150 4.061312 0.000000 20 N 13.199815 2.284073 2.286950 2.334381 0.000000 21 C 8.162930 3.646651 7.565103 4.353964 5.467155 22 C 10.801423 2.798197 5.528450 1.469716 3.694241 23 C 8.845835 3.374232 7.211290 3.473396 5.118689 24 C 11.112024 2.933794 6.418088 2.564230 4.402931 25 C 10.066506 2.944694 7.162243 3.459781 4.955063 26 C 12.168000 1.223564 3.591321 1.399351 1.378870 27 C 13.925550 3.619469 1.218538 2.845902 1.414463 28 C 12.526037 3.549092 3.576431 1.383293 2.675377 29 C 13.524237 4.070290 2.395858 2.408576 2.385788 30 H 1.987695 10.399669 13.276359 10.201829 11.678423 31 H 5.447655 7.524742 10.139401 7.928088 8.621998 32 H 2.673875 12.312459 16.009305 12.684921 14.080234 33 H 2.997534 10.695930 13.785368 11.219527 12.115617 34 H 10.771053 4.752226 8.282997 4.367651 6.320369 35 H 10.525263 4.416119 8.769063 5.239373 6.542011 36 H 13.571144 2.471045 2.482270 3.240744 1.014220 37 H 7.967611 4.233644 8.434565 5.219228 6.260832 38 H 8.928798 2.956180 6.797379 4.037839 4.711288 39 H 10.953107 3.843105 5.919943 2.052607 4.385893 40 H 8.228032 4.434026 8.113250 4.233653 6.094443 41 H 12.122239 2.705491 6.019333 2.636229 4.041718 42 H 10.517300 2.327301 6.829505 3.578751 4.552333 43 H 12.333387 4.385041 4.508508 2.081801 3.757062 44 H 14.145330 5.151825 2.704664 3.389367 3.376783 21 22 23 24 25 21 C 0.000000 22 C 3.576419 0.000000 23 C 1.513044 2.346560 0.000000 24 C 3.724333 1.546043 2.413035 0.000000 25 C 2.532479 2.434032 1.537885 1.548350 0.000000 26 C 4.290550 2.475297 3.797694 3.095182 3.586561 27 C 6.529969 4.312761 6.064283 5.244479 6.029803 28 C 5.518310 2.467794 4.620528 3.690030 4.753852 29 C 6.482037 3.731956 5.768179 4.862511 5.865185 30 H 6.934068 9.198160 7.449761 9.667221 8.789405 31 H 4.566730 7.426778 5.737683 8.083929 7.067655 32 H 8.681015 11.537689 9.361074 11.491153 10.280562 33 H 7.274755 10.443963 8.387386 10.790737 9.569888 34 H 4.482144 3.100174 3.116482 1.921595 2.310887 35 H 3.850117 4.239656 3.210142 2.914944 1.962428 36 H 5.767186 4.493613 5.625978 5.024509 5.378161 37 H 1.093380 4.368100 2.148197 4.167351 2.723704 38 H 1.093044 3.628841 2.148876 3.893802 2.844468 39 H 4.367590 1.094190 3.028710 2.144814 3.235058 40 H 2.148058 2.908612 1.098824 2.892620 2.160277 41 H 4.462785 2.203870 3.335854 1.096910 2.214645 42 H 2.607582 2.959369 2.180982 2.179570 1.090476 43 H 5.815404 2.579753 4.756329 3.838316 5.003651 44 H 7.425976 4.592505 6.678295 5.762112 6.839789 26 27 28 29 30 26 C 0.000000 27 C 2.518588 0.000000 28 C 2.418592 2.429733 0.000000 29 C 2.846796 1.454847 1.349389 0.000000 30 H 10.668877 12.294503 10.790690 11.788931 0.000000 31 H 7.887049 9.362694 8.640199 9.319180 4.506525 32 H 12.927641 14.989565 13.584393 14.672730 4.184198 33 H 11.231275 12.953636 12.031511 12.853685 3.665205 34 H 5.015604 7.101337 5.305182 6.563050 9.426691 35 H 5.238794 7.687648 6.514649 7.600556 9.513169 36 H 2.028846 2.072237 3.689515 3.306107 12.139791 37 H 5.061550 7.415465 6.456685 7.433687 6.958781 38 H 3.669105 5.845936 5.219417 6.007695 7.718698 39 H 3.338122 4.712184 2.461947 3.811032 9.257072 40 H 4.772956 6.938409 5.236102 6.473021 6.807090 41 H 2.875039 4.919689 3.731237 4.714703 10.710189 42 H 3.269691 5.785571 4.954815 5.888602 9.329152 43 H 3.359430 3.432028 1.084444 2.131297 10.532043 44 H 3.928321 2.187236 2.125371 1.081586 12.349443 31 32 33 34 35 31 H 0.000000 32 H 6.910933 0.000000 33 H 3.722904 4.109299 0.000000 34 H 8.694728 10.867640 10.872977 0.000000 35 H 8.206424 10.236052 10.134543 2.498349 0.000000 36 H 8.815679 14.380088 12.285913 6.933072 6.822348 37 H 4.806400 8.161724 7.037876 4.608909 3.458355 38 H 4.759814 9.514529 7.748964 5.029944 4.269442 39 H 7.919700 11.781758 10.862638 3.180919 4.873067 40 H 5.801643 8.708067 8.120501 2.930650 3.389808 41 H 8.888960 12.436434 11.668195 2.571366 3.191876 42 H 7.128916 10.681972 9.718994 3.243057 2.189199 43 H 8.818501 13.446682 12.095235 5.154801 6.727153 44 H 10.013922 15.412488 13.566840 7.353422 8.573100 36 37 38 39 40 36 H 0.000000 37 H 6.466507 0.000000 38 H 4.887189 1.791239 0.000000 39 H 5.283907 5.161465 4.562838 0.000000 40 H 6.665082 2.533278 3.052297 3.253063 0.000000 41 H 4.576820 4.847735 4.423419 2.818602 3.937706 42 H 4.786329 2.703765 2.541924 3.934131 3.034740 43 H 4.770702 6.756772 5.705127 2.100230 5.158438 44 H 4.219703 8.407069 6.990719 4.471770 7.301154 41 42 43 44 41 H 0.000000 42 H 2.394175 0.000000 43 H 4.060236 5.417499 0.000000 44 H 5.637136 6.928751 2.487715 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.877995 -0.601774 0.641439 2 15 0 -1.393215 -0.715400 -0.798638 3 15 0 -6.462645 0.195704 0.078623 4 8 0 -2.397282 -0.084933 0.408173 5 8 0 -4.845042 0.523570 -0.040998 6 8 0 0.019461 -0.333166 -0.188363 7 8 0 -4.078192 -0.421395 2.204217 8 8 0 -1.474944 -2.281926 -0.523165 9 8 0 -6.698655 -0.960894 -0.981274 10 8 0 -7.161314 1.433898 -0.634864 11 8 0 3.813799 3.348808 1.134378 12 8 0 2.089434 3.502392 -0.855605 13 8 0 2.675968 0.384271 0.736896 14 8 0 -4.167737 -1.940311 0.035125 15 8 0 -1.738567 -0.184387 -2.128121 16 8 0 -6.795389 -0.035992 1.509632 17 8 0 4.535018 0.073193 -1.627316 18 8 0 7.716891 -2.891934 -0.225767 19 7 0 4.997404 -0.000021 0.631839 20 7 0 6.116909 -1.391022 -0.871877 21 6 0 0.969861 0.450163 -0.959773 22 6 0 3.944530 0.972950 0.955642 23 6 0 1.823099 1.257482 -0.006083 24 6 0 3.984514 2.313053 0.185725 25 6 0 2.748030 2.240340 -0.743364 26 6 0 5.165249 -0.408852 -0.695892 27 6 0 6.913707 -2.036367 0.102467 28 6 0 5.717297 -0.596532 1.651363 29 6 0 6.642860 -1.557437 1.449258 30 1 0 -5.044299 -0.338786 2.400097 31 1 0 -2.414217 -2.580444 -0.492376 32 1 0 -7.502805 2.067802 0.018585 33 1 0 -5.996014 -1.645942 -0.889174 34 1 0 3.173727 3.967419 0.731824 35 1 0 2.419492 3.949550 -1.649890 36 1 0 6.253652 -1.690555 -1.831159 37 1 0 0.432579 1.118959 -1.637653 38 1 0 1.596824 -0.238232 -1.532289 39 1 0 4.075742 1.201330 2.017657 40 1 0 1.176720 1.823147 0.679214 41 1 0 4.922066 2.437281 -0.369952 42 1 0 3.034417 1.849670 -1.720348 43 1 0 5.484324 -0.225351 2.643314 44 1 0 7.192926 -1.994840 2.271410 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3242524 0.0463947 0.0439822 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3635.4790942304 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17361612 A.U. after 10 cycles Convg = 0.3950D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000357295 RMS 0.000073375 Step number 44 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.67D+00 RLast= 4.29D-02 DXMaxT set to 3.05D-01 Eigenvalues --- 0.00147 0.00321 0.00369 0.00378 0.00481 Eigenvalues --- 0.00538 0.01068 0.01136 0.01256 0.01884 Eigenvalues --- 0.02370 0.02508 0.02598 0.02628 0.02661 Eigenvalues --- 0.02780 0.02822 0.02922 0.03294 0.03547 Eigenvalues --- 0.03802 0.04356 0.04654 0.04702 0.05146 Eigenvalues --- 0.05257 0.05430 0.05469 0.05597 0.05670 Eigenvalues --- 0.05770 0.05849 0.06140 0.06546 0.06631 Eigenvalues --- 0.07267 0.07582 0.08043 0.08695 0.10729 Eigenvalues --- 0.11626 0.13209 0.13848 0.14522 0.14749 Eigenvalues --- 0.14914 0.15349 0.15437 0.15672 0.15775 Eigenvalues --- 0.15940 0.15959 0.16001 0.16071 0.16151 Eigenvalues --- 0.16516 0.16706 0.16859 0.17570 0.17602 Eigenvalues --- 0.17923 0.18215 0.18647 0.20334 0.20934 Eigenvalues --- 0.21853 0.21928 0.22116 0.22394 0.22545 Eigenvalues --- 0.22905 0.23514 0.23773 0.24377 0.24766 Eigenvalues --- 0.25034 0.25289 0.26184 0.27644 0.27818 Eigenvalues --- 0.28245 0.32993 0.33715 0.33888 0.33978 Eigenvalues --- 0.34306 0.34470 0.35197 0.36314 0.36642 Eigenvalues --- 0.38665 0.40091 0.41813 0.44132 0.45100 Eigenvalues --- 0.46766 0.48490 0.49162 0.50530 0.51294 Eigenvalues --- 0.51396 0.52083 0.53371 0.55443 0.56666 Eigenvalues --- 0.61020 0.61198 0.62250 0.65290 0.74913 Eigenvalues --- 0.77168 0.77920 0.80649 0.90071 0.90225 Eigenvalues --- 0.91926 0.94250 0.95243 0.96684 0.97904 Eigenvalues --- 0.98393 0.99546 0.99858 1.00051 1.01661 Eigenvalues --- 1.048591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.366 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.14372 -0.51035 -0.42629 -0.05483 -0.44123 DIIS coeff's: 0.14763 0.17968 -0.04903 0.04079 -0.01159 DIIS coeff's: -0.04708 0.03484 -0.00625 Cosine: 0.639 > 0.500 Length: 1.459 GDIIS step was calculated using 13 of the last 44 vectors. Iteration 1 RMS(Cart)= 0.03527232 RMS(Int)= 0.00017335 Iteration 2 RMS(Cart)= 0.00097377 RMS(Int)= 0.00001569 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00001569 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99630 0.00034 -0.00159 0.00007 -0.00152 2.99478 R2 3.08628 0.00029 -0.00003 0.00025 0.00022 3.08649 R3 2.99681 -0.00036 0.00014 -0.00042 -0.00028 2.99653 R4 2.83033 -0.00005 0.00099 -0.00002 0.00097 2.83130 R5 3.19695 -0.00018 0.00314 0.00030 0.00344 3.20040 R6 2.99639 -0.00017 -0.00050 -0.00046 -0.00096 2.99543 R7 3.00969 -0.00006 -0.00067 -0.00044 -0.00111 3.00858 R8 2.78295 0.00017 -0.00029 0.00019 -0.00010 2.78285 R9 3.12717 -0.00034 0.00041 -0.00045 -0.00004 3.12712 R10 2.99794 -0.00012 0.00085 -0.00039 0.00045 2.99840 R11 3.00599 -0.00025 0.00026 -0.00021 0.00006 3.00605 R12 2.81067 0.00024 0.00021 0.00020 0.00041 2.81108 R13 2.74625 -0.00001 0.00034 -0.00012 0.00021 2.74646 R14 1.86935 0.00023 -0.00016 0.00039 0.00023 1.86959 R15 1.86337 0.00023 -0.00107 0.00044 -0.00063 1.86273 R16 1.86258 -0.00005 0.00220 -0.00024 0.00197 1.86455 R17 1.83746 0.00009 0.00006 0.00013 0.00020 1.83765 R18 2.67373 -0.00004 0.00006 -0.00032 -0.00026 2.67347 R19 1.84616 0.00006 0.00011 0.00003 0.00014 1.84630 R20 2.69849 -0.00006 -0.00078 -0.00004 -0.00082 2.69767 R21 1.83194 0.00001 0.00005 0.00001 0.00005 1.83199 R22 2.67491 -0.00004 0.00037 -0.00002 0.00035 2.67526 R23 2.70033 0.00002 -0.00041 -0.00002 -0.00041 2.69991 R24 2.31220 -0.00005 -0.00018 -0.00007 -0.00026 2.31194 R25 2.30270 0.00001 -0.00002 0.00002 0.00000 2.30271 R26 2.77736 -0.00009 -0.00077 -0.00022 -0.00100 2.77636 R27 2.64439 0.00013 0.00073 0.00023 0.00096 2.64535 R28 2.61405 -0.00002 0.00001 0.00003 0.00004 2.61409 R29 2.60569 0.00002 0.00002 0.00000 0.00002 2.60571 R30 2.67295 -0.00002 -0.00014 -0.00009 -0.00023 2.67271 R31 1.91660 0.00003 -0.00001 0.00006 0.00005 1.91665 R32 2.85924 -0.00003 0.00018 0.00003 0.00020 2.85944 R33 2.06619 0.00000 -0.00007 0.00005 -0.00002 2.06617 R34 2.06555 0.00000 -0.00018 -0.00002 -0.00020 2.06535 R35 2.92160 -0.00001 0.00033 0.00004 0.00036 2.92195 R36 2.06772 0.00002 -0.00008 0.00010 0.00002 2.06774 R37 2.90618 -0.00004 0.00085 -0.00031 0.00055 2.90673 R38 2.07648 0.00000 0.00001 0.00001 0.00003 2.07650 R39 2.92596 0.00001 0.00048 0.00025 0.00072 2.92667 R40 2.07286 -0.00002 -0.00020 0.00003 -0.00016 2.07270 R41 2.06070 0.00001 0.00028 -0.00005 0.00023 2.06093 R42 2.74926 0.00008 0.00020 0.00011 0.00032 2.74958 R43 2.54998 -0.00001 -0.00003 -0.00002 -0.00006 2.54992 R44 2.04930 0.00003 -0.00001 0.00006 0.00005 2.04935 R45 2.04390 0.00001 -0.00005 0.00004 -0.00001 2.04389 A1 1.84095 -0.00004 0.00148 -0.00041 0.00108 1.84203 A2 1.79855 -0.00002 0.00113 0.00041 0.00154 1.80009 A3 1.99590 0.00002 -0.00047 -0.00032 -0.00079 1.99512 A4 1.83242 0.00001 0.00029 -0.00006 0.00023 1.83265 A5 1.90933 0.00003 -0.00109 0.00028 -0.00080 1.90852 A6 2.06708 -0.00002 -0.00094 0.00004 -0.00089 2.06619 A7 1.73593 -0.00005 -0.00008 0.00101 0.00093 1.73686 A8 1.78515 0.00000 -0.00056 -0.00020 -0.00077 1.78438 A9 1.95027 0.00007 -0.00032 -0.00027 -0.00059 1.94968 A10 1.78877 0.00009 0.00022 -0.00049 -0.00027 1.78850 A11 2.05948 -0.00005 0.00037 -0.00000 0.00036 2.05985 A12 2.09298 -0.00006 0.00023 0.00009 0.00032 2.09330 A13 1.81478 -0.00007 -0.00037 -0.00059 -0.00096 1.81382 A14 1.81594 0.00008 0.00043 0.00028 0.00071 1.81665 A15 1.89557 0.00004 -0.00088 0.00040 -0.00048 1.89509 A16 1.77469 -0.00007 0.00079 0.00047 0.00125 1.77594 A17 2.08971 -0.00001 0.00137 -0.00045 0.00091 2.09063 A18 2.04266 0.00003 -0.00130 -0.00008 -0.00138 2.04127 A19 2.13853 0.00007 -0.00002 0.00012 0.00011 2.13864 A20 1.99553 -0.00020 -0.00132 0.00049 -0.00083 1.99470 A21 2.10399 0.00015 0.00196 0.00080 0.00275 2.10675 A22 1.90490 -0.00010 0.00030 0.00030 0.00060 1.90550 A23 1.93056 -0.00010 0.00014 -0.00034 -0.00020 1.93037 A24 1.91583 0.00020 0.00058 -0.00037 0.00021 1.91605 A25 1.93937 0.00001 -0.00192 0.00040 -0.00153 1.93785 A26 1.84036 -0.00006 -0.00025 -0.00000 -0.00025 1.84011 A27 1.89129 0.00001 0.00019 0.00011 0.00030 1.89159 A28 1.94025 -0.00003 0.00066 -0.00031 0.00050 1.94075 A29 2.08103 -0.00003 -0.00003 -0.00017 -0.00017 2.08086 A30 2.08968 0.00002 0.00016 0.00005 0.00023 2.08992 A31 2.10702 0.00001 -0.00012 -0.00009 -0.00019 2.10683 A32 2.24703 0.00001 0.00003 0.00008 0.00010 2.24713 A33 2.00880 -0.00001 0.00005 -0.00009 -0.00005 2.00875 A34 2.02733 0.00000 -0.00003 0.00002 -0.00002 2.02730 A35 1.89845 0.00002 0.00060 0.00103 0.00163 1.90008 A36 1.91499 0.00002 0.00020 0.00030 0.00049 1.91548 A37 1.88986 -0.00004 -0.00167 -0.00110 -0.00276 1.88710 A38 1.91933 -0.00001 0.00040 0.00026 0.00066 1.91999 A39 1.92061 0.00002 0.00001 -0.00037 -0.00036 1.92025 A40 1.92022 -0.00001 0.00043 -0.00012 0.00031 1.92053 A41 1.90991 -0.00005 0.00006 -0.00018 -0.00014 1.90977 A42 1.88252 0.00004 0.00002 0.00009 0.00016 1.88269 A43 1.92225 0.00002 -0.00043 0.00026 -0.00018 1.92207 A44 2.03263 -0.00000 0.00033 -0.00019 0.00012 2.03275 A45 1.84015 0.00002 0.00044 0.00014 0.00059 1.84074 A46 1.87479 -0.00002 -0.00048 -0.00009 -0.00058 1.87421 A47 1.91585 -0.00002 0.00013 -0.00040 -0.00030 1.91555 A48 1.85547 -0.00000 0.00030 -0.00005 0.00032 1.85580 A49 1.91921 0.00001 -0.00004 0.00020 0.00014 1.91935 A50 1.95842 0.00002 -0.00030 -0.00001 -0.00035 1.95806 A51 1.91352 -0.00002 0.00008 0.00016 0.00025 1.91378 A52 1.90052 0.00001 -0.00015 0.00009 -0.00006 1.90046 A53 1.87289 0.00004 0.00168 -0.00018 0.00150 1.87439 A54 1.91808 -0.00001 -0.00001 0.00019 0.00018 1.91826 A55 1.93893 -0.00000 -0.00030 0.00011 -0.00018 1.93875 A56 1.81055 -0.00003 0.00002 -0.00010 -0.00005 1.81050 A57 1.95255 -0.00000 -0.00041 -0.00017 -0.00060 1.95195 A58 1.96482 0.00001 -0.00085 0.00013 -0.00073 1.96409 A59 1.90195 0.00001 -0.00018 -0.00013 -0.00034 1.90161 A60 1.95409 -0.00002 -0.00007 0.00019 0.00010 1.95419 A61 1.94694 0.00001 -0.00011 0.00030 0.00020 1.94714 A62 1.79531 0.00001 0.00058 -0.00012 0.00053 1.79584 A63 1.93747 -0.00001 -0.00014 -0.00004 -0.00018 1.93728 A64 1.92271 0.00000 -0.00004 -0.00024 -0.00030 1.92242 A65 2.14766 -0.00001 -0.00014 -0.00001 -0.00015 2.14750 A66 2.14000 0.00004 0.00019 0.00005 0.00025 2.14024 A67 1.99543 -0.00003 -0.00003 -0.00004 -0.00008 1.99535 A68 2.10145 0.00000 0.00002 0.00002 0.00004 2.10149 A69 2.21831 -0.00001 -0.00008 -0.00001 -0.00009 2.21822 A70 1.96342 0.00001 0.00007 -0.00001 0.00005 1.96347 A71 2.15754 0.00001 0.00002 0.00006 0.00008 2.15762 A72 1.99848 0.00000 -0.00010 -0.00000 -0.00010 1.99837 A73 2.12715 -0.00001 0.00008 -0.00006 0.00002 2.12718 A74 2.09528 -0.00000 0.00003 -0.00003 -0.00000 2.09528 A75 2.06675 -0.00001 -0.00030 -0.00006 -0.00036 2.06638 A76 2.12113 0.00002 0.00027 0.00009 0.00036 2.12149 D1 -1.77734 -0.00002 -0.00051 -0.00136 -0.00187 -1.77921 D2 2.58847 -0.00001 -0.00176 -0.00131 -0.00308 2.58539 D3 0.32126 0.00001 -0.00112 -0.00147 -0.00259 0.31867 D4 3.14153 -0.00001 -0.00252 0.00188 -0.00065 3.14088 D5 -1.24861 -0.00005 -0.00061 0.00216 0.00154 -1.24707 D6 0.98695 -0.00004 -0.00224 0.00234 0.00010 0.98705 D7 2.72050 0.00000 -0.01094 -0.00221 -0.01315 2.70735 D8 0.79675 0.00005 -0.01308 -0.00190 -0.01498 0.78177 D9 -1.33969 0.00001 -0.01126 -0.00225 -0.01351 -1.35320 D10 -2.74026 -0.00005 0.00125 0.00206 0.00330 -2.73696 D11 -0.90577 0.00004 0.00132 0.00177 0.00309 -0.90268 D12 1.35481 0.00000 0.00102 0.00157 0.00259 1.35740 D13 -2.17469 0.00009 0.01451 0.00627 0.02079 -2.15390 D14 2.27697 0.00008 0.01508 0.00632 0.02140 2.29837 D15 -0.06413 0.00012 0.01425 0.00666 0.02091 -0.04322 D16 0.92599 -0.00004 -0.00252 -0.00151 -0.00402 0.92197 D17 2.71914 -0.00007 -0.00270 -0.00062 -0.00332 2.71582 D18 -1.24242 -0.00010 -0.00177 -0.00104 -0.00280 -1.24523 D19 -1.30220 -0.00005 0.00542 0.00129 0.00671 -1.29549 D20 3.12913 0.00002 0.00454 0.00089 0.00544 3.13457 D21 0.94129 -0.00008 0.00631 0.00061 0.00692 0.94821 D22 0.80325 -0.00003 -0.01272 -0.00222 -0.01494 0.78831 D23 2.68595 0.00001 -0.01212 -0.00194 -0.01406 2.67189 D24 -1.31541 -0.00002 -0.01213 -0.00197 -0.01410 -1.32951 D25 -1.76572 -0.00013 -0.00610 -0.00454 -0.01064 -1.77636 D26 2.63567 -0.00006 -0.00609 -0.00414 -0.01023 2.62544 D27 0.32517 -0.00001 -0.00766 -0.00388 -0.01154 0.31363 D28 2.62770 -0.00016 -0.02905 -0.01497 -0.04402 2.58368 D29 0.52749 -0.00017 -0.03003 -0.01609 -0.04612 0.48137 D30 -1.56857 -0.00014 -0.02966 -0.01546 -0.04512 -1.61368 D31 -2.36729 0.00002 0.00428 0.00052 0.00478 -2.36250 D32 -0.40960 -0.00000 0.00517 0.00040 0.00559 -0.40401 D33 1.77651 -0.00000 0.00387 0.00078 0.00465 1.78116 D34 -2.64694 0.00001 -0.00333 -0.00044 -0.00374 -2.65068 D35 1.66212 0.00001 -0.00388 -0.00032 -0.00424 1.65788 D36 -0.50168 0.00001 -0.00370 -0.00038 -0.00408 -0.50576 D37 -2.31769 -0.00002 0.00235 -0.00163 0.00071 -2.31698 D38 -0.09073 -0.00003 0.00282 -0.00192 0.00088 -0.08985 D39 1.95033 -0.00002 0.00203 -0.00184 0.00018 1.95051 D40 2.49904 0.00005 -0.00429 0.00167 -0.00261 2.49643 D41 0.37708 0.00004 -0.00419 0.00194 -0.00221 0.37486 D42 -1.67759 0.00002 -0.00415 0.00175 -0.00239 -1.67999 D43 1.16733 -0.00000 0.00091 0.00012 0.00104 1.16837 D44 -0.97254 -0.00001 0.00059 0.00028 0.00085 -0.97169 D45 -3.04886 0.00001 0.00068 0.00041 0.00108 -3.04778 D46 -1.86311 0.00004 0.00016 0.00216 0.00234 -1.86077 D47 2.28020 0.00004 -0.00016 0.00232 0.00215 2.28235 D48 0.20388 0.00005 -0.00007 0.00245 0.00238 0.20626 D49 0.09018 0.00003 -0.00056 0.00176 0.00120 0.09138 D50 -3.06648 0.00003 0.00083 0.00138 0.00220 -3.06428 D51 3.11949 -0.00001 0.00021 -0.00029 -0.00008 3.11941 D52 -0.03718 -0.00001 0.00159 -0.00067 0.00092 -0.03626 D53 3.06898 -0.00003 0.00148 -0.00121 0.00026 3.06924 D54 -0.07876 -0.00004 0.00136 -0.00151 -0.00015 -0.07891 D55 0.04023 0.00001 0.00071 0.00087 0.00158 0.04180 D56 -3.10751 0.00001 0.00060 0.00056 0.00116 -3.10635 D57 -3.13953 -0.00000 -0.00340 -0.00083 -0.00422 3.13943 D58 0.01706 -0.00000 -0.00477 -0.00044 -0.00521 0.01184 D59 -0.00636 -0.00002 0.00294 -0.00032 0.00261 -0.00375 D60 -3.13296 -0.00002 0.00156 0.00006 0.00162 -3.13133 D61 -3.14044 -0.00000 0.00485 0.00068 0.00553 -3.13491 D62 0.00272 0.00001 0.00500 0.00127 0.00627 0.00899 D63 0.00965 0.00002 -0.00154 0.00017 -0.00137 0.00828 D64 -3.13037 0.00003 -0.00139 0.00076 -0.00063 -3.13100 D65 1.19874 -0.00003 -0.00565 -0.00166 -0.00734 1.19139 D66 -3.02538 -0.00004 -0.00539 -0.00199 -0.00735 -3.03273 D67 -0.91125 -0.00002 -0.00573 -0.00176 -0.00749 -0.91874 D68 -2.98693 -0.00000 -0.00480 -0.00050 -0.00533 -2.99226 D69 -0.92786 -0.00001 -0.00453 -0.00084 -0.00534 -0.93320 D70 1.18628 0.00000 -0.00487 -0.00061 -0.00548 1.18080 D71 -0.86892 -0.00001 -0.00400 -0.00072 -0.00475 -0.87367 D72 1.19015 -0.00001 -0.00373 -0.00106 -0.00476 1.18539 D73 -2.97890 -0.00000 -0.00407 -0.00083 -0.00490 -2.98380 D74 1.80251 0.00000 0.00033 0.00128 0.00162 1.80412 D75 -0.22742 0.00002 -0.00039 0.00119 0.00080 -0.22662 D76 -2.34976 0.00003 0.00084 0.00118 0.00202 -2.34774 D77 -2.32659 -0.00004 0.00067 0.00098 0.00165 -2.32494 D78 1.92667 -0.00002 -0.00005 0.00089 0.00083 1.92750 D79 -0.19567 -0.00001 0.00117 0.00089 0.00206 -0.19361 D80 -0.26913 -0.00003 0.00108 0.00097 0.00205 -0.26708 D81 -2.29906 -0.00001 0.00036 0.00088 0.00124 -2.29782 D82 1.86179 -0.00000 0.00159 0.00088 0.00246 1.86425 D83 -2.57321 -0.00002 0.00353 -0.00119 0.00233 -2.57088 D84 -0.49702 -0.00003 0.00367 -0.00110 0.00257 -0.49445 D85 1.55905 -0.00003 0.00389 -0.00146 0.00243 1.56148 D86 1.61541 -0.00000 0.00336 -0.00067 0.00269 1.61810 D87 -2.59158 -0.00002 0.00350 -0.00057 0.00293 -2.58865 D88 -0.53551 -0.00002 0.00371 -0.00093 0.00279 -0.53272 D89 -0.50619 -0.00000 0.00357 -0.00093 0.00264 -0.50354 D90 1.57001 -0.00001 0.00370 -0.00084 0.00288 1.57289 D91 -2.65711 -0.00001 0.00392 -0.00120 0.00274 -2.65437 D92 0.47075 -0.00001 -0.00383 -0.00003 -0.00386 0.46689 D93 -1.56869 -0.00002 -0.00392 0.00010 -0.00381 -1.57250 D94 2.64805 -0.00001 -0.00406 0.00032 -0.00374 2.64431 D95 2.46862 0.00001 -0.00190 -0.00020 -0.00209 2.46653 D96 0.42918 0.00001 -0.00198 -0.00007 -0.00203 0.42714 D97 -1.63727 0.00002 -0.00212 0.00014 -0.00197 -1.63924 D98 -1.70045 -0.00001 -0.00283 -0.00040 -0.00323 -1.70368 D99 2.54329 -0.00001 -0.00292 -0.00027 -0.00318 2.54011 D100 0.47685 -0.00000 -0.00306 -0.00005 -0.00311 0.47373 D101 3.14032 0.00000 -0.00196 -0.00039 -0.00235 3.13798 D102 -0.00940 0.00001 -0.00254 -0.00005 -0.00259 -0.01200 D103 -0.00297 -0.00001 -0.00212 -0.00102 -0.00315 -0.00611 D104 3.13049 -0.00001 -0.00270 -0.00069 -0.00339 3.12710 D105 -0.01817 -0.00000 -0.00038 0.00007 -0.00031 -0.01847 D106 3.13182 -0.00000 0.00022 -0.00028 -0.00005 3.13177 D107 3.13001 0.00001 -0.00026 0.00039 0.00014 3.13015 D108 -0.00319 0.00000 0.00034 0.00005 0.00039 -0.00280 Item Value Threshold Converged? Maximum Force 0.000357 0.002500 YES RMS Force 0.000073 0.001667 YES Maximum Displacement 0.114570 0.010000 NO RMS Displacement 0.035517 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.875171 0.000000 3 P 2.762154 5.226759 0.000000 4 O 1.584772 1.693577 4.088023 0.000000 5 O 1.633302 3.748083 1.654803 2.562450 0.000000 6 O 3.994165 1.585111 6.511223 2.503654 4.945109 7 O 1.585695 4.040403 3.251752 2.483604 2.554021 8 O 3.153400 1.592074 5.598827 2.558504 4.410960 9 O 3.267598 5.311438 1.586683 4.599384 2.553350 10 O 4.068818 6.160372 1.590731 5.109489 2.559323 11 O 8.610748 6.871554 10.729075 7.091411 9.115547 12 O 7.356967 5.454877 9.163467 5.849553 7.539860 13 O 6.595503 4.483360 9.125179 5.071991 7.523101 14 O 1.498260 3.144427 3.133907 2.590631 2.556192 15 O 3.526251 1.472622 5.232175 2.623317 3.813380 16 O 3.098346 5.917480 1.487558 4.534962 2.553417 17 O 8.735694 6.051174 11.130976 7.216608 9.521207 18 O 11.846864 9.402228 14.518818 10.502421 13.017185 19 N 8.868471 6.591994 11.443394 7.369044 9.846582 20 N 10.132041 7.554330 12.713767 8.693052 11.153072 21 C 5.207126 2.641532 7.504812 3.667066 5.882890 22 C 7.947953 5.863861 10.425582 6.416011 8.810489 23 C 5.999141 3.846129 8.314846 4.416561 6.669215 24 C 8.359453 6.243693 10.609648 6.785580 8.962594 25 C 7.311690 5.081266 9.432587 5.734573 7.778475 26 C 9.131756 6.577610 11.660126 7.632046 10.062400 27 C 10.888801 8.473386 13.554368 9.499741 12.023758 28 C 9.615001 7.524428 12.266922 8.190608 10.715682 29 C 10.569682 8.394360 13.265333 9.189251 11.740147 30 H 2.126946 4.869943 2.767588 3.320908 2.591322 31 H 2.705758 2.147263 4.936579 2.650560 3.965125 32 H 4.549455 6.772168 2.141570 5.562523 3.079263 33 H 2.802024 4.683607 2.133250 4.117976 2.591510 34 H 8.348296 6.700540 10.290541 6.850965 8.687251 35 H 8.071068 6.075081 9.754644 6.587549 8.151405 36 H 10.488530 7.795950 13.010577 9.071975 11.465658 37 H 5.164364 2.712743 7.160977 3.688851 5.542075 38 H 5.914339 3.135622 8.248999 4.450855 6.672486 39 H 8.221756 6.436103 10.697768 6.747889 9.118122 40 H 5.555553 3.880882 7.769735 4.013831 6.138797 41 H 9.331075 7.067490 11.568644 7.748563 9.915458 42 H 7.689634 5.200031 9.789250 6.129881 8.146444 43 H 9.536599 7.703630 12.169876 8.150781 10.644100 44 H 11.247263 9.213888 13.969246 9.922380 12.479537 6 7 8 9 10 6 O 0.000000 7 O 4.747129 0.000000 8 O 2.477384 4.202574 0.000000 9 O 6.790466 4.151441 5.397824 0.000000 10 O 7.413393 4.585634 6.790743 2.465019 0.000000 11 O 5.456912 8.752579 7.912322 11.498972 11.200282 12 O 4.414394 7.887523 6.800386 9.810049 9.423564 13 O 2.900128 6.912431 5.112203 9.597816 9.946780 14 O 4.488598 2.649148 2.767495 2.887768 4.556984 15 O 2.621909 4.931658 2.653936 5.152285 5.856606 16 O 7.032075 2.830503 6.123541 2.659935 2.624615 17 O 4.749578 9.418835 6.581230 11.316056 11.818571 18 O 8.099518 12.260652 9.262770 14.592140 15.503603 19 N 5.048847 9.172325 6.990040 11.832117 12.274261 20 N 6.212888 10.661379 7.689603 12.842465 13.576956 21 C 1.453363 6.013241 3.700902 7.794017 8.194103 22 C 4.289592 8.184554 6.514471 10.957377 11.177602 23 C 2.413327 6.484800 4.873302 8.827205 8.967275 24 C 4.782393 8.700624 7.186201 11.197533 11.155277 25 C 3.793217 7.862500 6.200596 9.947875 9.901699 26 C 5.161960 9.655287 6.936081 11.888675 12.454034 27 C 7.095284 11.268469 8.457097 13.713361 14.507768 28 C 5.984251 9.754600 7.732185 12.677846 13.194000 29 C 6.920614 10.754619 8.422255 13.568704 14.247596 30 H 5.687250 0.989342 5.007583 3.808371 4.099368 31 H 3.324459 3.829111 0.985715 4.594228 6.212299 32 H 7.911317 4.771597 7.455271 3.287918 0.972444 33 H 6.182657 3.829074 4.562625 0.986676 3.302218 34 H 5.417640 8.544667 7.891531 11.099754 10.641323 35 H 5.128708 8.699359 7.435617 10.341790 9.911020 36 H 6.575319 11.143044 7.901069 13.035271 13.841744 37 H 2.093230 6.119479 4.049003 7.449180 7.664549 38 H 2.072426 6.800702 3.852889 8.368837 8.981651 39 H 4.865097 8.249265 7.048471 11.343288 11.478227 40 H 2.601922 5.864293 5.029007 8.457870 8.382433 41 H 5.631740 9.741729 7.967898 12.094353 12.080336 42 H 4.024185 8.412727 6.246098 10.149189 10.243689 43 H 6.148345 9.504897 7.944485 12.695761 13.107874 44 H 7.751826 11.321728 9.148273 14.294490 15.005218 11 12 13 14 15 11 O 0.000000 12 O 2.636946 0.000000 13 O 3.202564 3.549014 0.000000 14 O 9.606164 8.309899 7.248242 0.000000 15 O 7.327199 5.439278 5.292812 3.696527 0.000000 16 O 11.063844 9.797506 9.465857 3.569742 6.236358 17 O 4.343155 4.282526 3.024773 9.101416 6.325460 18 O 7.484437 8.541477 6.088705 11.952657 10.054627 19 N 3.587328 4.788879 2.354975 9.385001 7.294125 20 N 5.638871 6.338547 4.191840 10.357531 8.076601 21 C 4.571990 3.253741 2.406698 5.751852 3.020025 22 C 2.387512 3.621497 1.415688 8.653120 6.567766 23 C 3.107872 2.414608 1.428733 6.771039 4.377187 24 C 1.414738 2.467890 2.395498 9.176412 6.651646 25 C 2.427387 1.427547 2.375506 8.100943 5.274823 26 C 4.392248 4.978743 2.979862 9.497512 7.078322 27 C 6.298471 7.407654 4.920948 11.100325 9.155241 28 C 4.412280 6.020458 3.322531 10.101073 8.380605 29 C 5.672981 7.186687 4.472528 10.914255 9.235531 30 H 9.605868 8.683192 7.880117 2.993088 5.609532 31 H 8.751293 7.566006 6.030033 1.934424 2.979261 32 H 11.362332 9.685417 10.301213 5.213967 6.559928 33 H 11.135041 9.532901 9.023344 2.054715 4.659744 34 H 0.977020 1.975930 3.616963 9.409328 7.011337 35 H 3.166532 0.969449 4.297906 8.972350 5.864669 36 H 6.335220 6.728544 4.867985 10.618069 8.176319 37 H 4.912649 3.009957 3.348617 5.762922 2.566954 38 H 4.989051 3.831179 2.589896 6.232631 3.418268 39 H 2.337842 4.180909 2.065787 9.017345 7.266588 40 H 3.086621 2.450107 2.078729 6.529442 4.486209 41 H 2.078664 3.065911 3.237470 10.082177 7.368121 42 H 3.316770 2.090852 2.884895 8.321265 5.207460 43 H 4.226520 6.136735 3.446855 10.128351 8.659536 44 H 6.425420 8.126918 5.329526 11.581171 10.137721 16 17 18 19 20 16 O 0.000000 17 O 11.747839 0.000000 18 O 14.879865 4.569488 0.000000 19 N 11.781970 2.307391 4.061472 0.000000 20 N 13.185010 2.284118 2.286866 2.334760 0.000000 21 C 8.156819 3.644485 7.561635 4.351592 5.462096 22 C 10.744688 2.798020 5.528136 1.469189 3.693930 23 C 8.803562 3.374168 7.210561 3.472817 5.117062 24 C 11.054082 2.932387 6.417418 2.564044 4.403144 25 C 10.024139 2.945093 7.162716 3.460251 4.955763 26 C 12.146936 1.223427 3.591283 1.399859 1.378882 27 C 13.903473 3.619379 1.218539 2.846066 1.414340 28 C 12.472527 3.549226 3.576504 1.383316 2.675553 29 C 13.481242 4.070326 2.395956 2.408621 2.385870 30 H 1.984970 10.377764 13.245964 10.150218 11.647813 31 H 5.446962 7.558159 10.190323 7.954376 8.662428 32 H 2.669370 12.312795 16.006102 12.647329 14.075269 33 H 3.004842 10.705754 13.811429 11.204082 12.130648 34 H 10.688504 4.750526 8.282172 4.367023 6.320431 35 H 10.481662 4.417681 8.770044 5.239276 6.544137 36 H 13.571287 2.471178 2.482170 3.241176 1.014246 37 H 7.963603 4.235300 8.434109 5.219567 6.259505 38 H 8.942496 2.951693 6.793846 4.035001 4.705109 39 H 10.878163 3.843020 5.920386 2.052606 4.386298 40 H 8.163437 4.434286 8.113327 4.234073 6.093584 41 H 12.070205 2.701165 6.017347 2.635421 4.041046 42 H 10.494685 2.328855 6.831228 3.580551 4.554317 43 H 12.262727 4.385219 4.508623 2.081774 3.757254 44 H 14.095319 5.151854 2.704401 3.389534 3.376677 21 22 23 24 25 21 C 0.000000 22 C 3.575798 0.000000 23 C 1.513152 2.346935 0.000000 24 C 3.724292 1.546231 2.414067 0.000000 25 C 2.532513 2.434435 1.538176 1.548728 0.000000 26 C 4.287281 2.475150 3.796998 3.094681 3.587111 27 C 6.526005 4.312412 6.063189 5.244224 6.030298 28 C 5.515135 2.467521 4.619488 3.690746 4.754449 29 C 6.478211 3.731607 5.766941 4.862902 5.865739 30 H 6.923679 9.138181 7.406911 9.609067 8.746538 31 H 4.573050 7.440805 5.737704 8.090932 7.070018 32 H 8.684048 11.484864 9.323984 11.435679 10.242622 33 H 7.261682 10.410463 8.349604 10.751391 9.534976 34 H 4.482956 3.099720 3.117035 1.921351 2.309644 35 H 3.852980 4.238583 3.210769 2.913268 1.962266 36 H 5.762590 4.493413 5.624765 5.024258 5.378870 37 H 1.093371 4.369372 2.148763 4.170038 2.726486 38 H 1.092937 3.627535 2.148630 3.890891 2.841779 39 H 4.367530 1.094199 3.029013 2.144552 3.234727 40 H 2.148349 2.910196 1.098838 2.895152 2.160496 41 H 4.460433 2.203544 3.335584 1.096824 2.214398 42 H 2.606562 2.960655 2.181199 2.179779 1.090598 43 H 5.812610 2.579649 4.755308 3.839635 5.004255 44 H 7.422017 4.592422 6.677061 5.763026 6.840531 26 27 28 29 30 26 C 0.000000 27 C 2.518551 0.000000 28 C 2.418921 2.429853 0.000000 29 C 2.846967 1.455015 1.349359 0.000000 30 H 10.635527 12.256963 10.729051 11.734528 0.000000 31 H 7.921398 9.406565 8.667232 9.354525 4.506071 32 H 12.915025 14.975890 13.536317 14.636240 4.182568 33 H 11.235458 12.967282 12.012491 12.848349 3.660795 34 H 5.014831 7.100959 5.305633 6.563332 9.353106 35 H 5.239976 7.688628 6.514592 7.600932 9.473369 36 H 2.028844 2.072133 3.689729 3.306221 12.121251 37 H 5.061781 7.414589 6.455925 7.432509 6.952231 38 H 3.664456 5.841737 5.216369 6.004060 7.722661 39 H 3.338454 4.712657 2.462581 3.811608 9.181798 40 H 4.773014 6.938204 5.236234 6.472863 6.747709 41 H 2.872757 4.918529 3.732263 4.715113 10.655815 42 H 3.271466 5.787346 4.956691 5.890482 9.301603 43 H 3.359806 3.432196 1.084471 2.131307 10.456511 44 H 3.928486 2.187153 2.125553 1.081581 12.288611 31 32 33 34 35 31 H 0.000000 32 H 6.908600 0.000000 33 H 3.704450 4.108322 0.000000 34 H 8.684582 10.781479 10.806073 0.000000 35 H 8.200235 10.195014 10.091996 2.492848 0.000000 36 H 8.861640 14.391656 12.314789 6.932653 6.824908 37 H 4.798337 8.168775 7.017271 4.611522 3.465101 38 H 4.788791 9.537993 7.763038 5.027592 4.268985 39 H 7.929309 11.708545 10.816049 3.179794 4.870171 40 H 5.786189 8.645643 8.058375 2.933077 3.389228 41 H 8.899656 12.388073 11.636452 2.572667 3.190990 42 H 7.139812 10.666845 9.702703 3.241444 2.190137 43 H 8.838001 13.379997 12.061191 5.155917 6.726545 44 H 10.048614 15.368456 13.558195 7.354417 8.573545 36 37 38 39 40 36 H 0.000000 37 H 6.465746 0.000000 38 H 4.881222 1.791337 0.000000 39 H 5.284280 5.162434 4.562575 0.000000 40 H 6.664422 2.532000 3.052516 3.254774 0.000000 41 H 4.575000 4.849068 4.417093 2.818811 3.939452 42 H 4.788203 2.706125 2.537646 3.934788 3.034499 43 H 4.770936 6.755837 5.702761 2.101121 5.158701 44 H 4.219561 8.405526 6.987190 4.472768 7.301096 41 42 43 44 41 H 0.000000 42 H 2.392937 0.000000 43 H 4.062532 5.419295 0.000000 44 H 5.638442 6.930751 2.488054 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.862328 -0.615339 0.631903 2 15 0 -1.395105 -0.736073 -0.839437 3 15 0 -6.445319 0.215141 0.114262 4 8 0 -2.379618 -0.111360 0.388844 5 8 0 -4.826411 0.530306 -0.020566 6 8 0 0.028757 -0.382752 -0.239139 7 8 0 -4.043343 -0.460078 2.199563 8 8 0 -1.495079 -2.304823 -0.586992 9 8 0 -6.701781 -0.929386 -0.954310 10 8 0 -7.142297 1.466520 -0.577619 11 8 0 3.764742 3.349282 1.136443 12 8 0 2.057521 3.486984 -0.868531 13 8 0 2.658138 0.372482 0.723523 14 8 0 -4.173510 -1.940946 0.006832 15 8 0 -1.748104 -0.179668 -2.156410 16 8 0 -6.763357 -0.026975 1.547112 17 8 0 4.548972 0.085796 -1.619939 18 8 0 7.742899 -2.850829 -0.186311 19 7 0 4.983953 0.011498 0.644863 20 7 0 6.132757 -1.367829 -0.848058 21 6 0 0.974162 0.421511 -0.995202 22 6 0 3.918397 0.973446 0.957534 23 6 0 1.805236 1.237149 -0.028931 24 6 0 3.954149 2.315134 0.189793 25 6 0 2.728203 2.232109 -0.752928 26 6 0 5.171671 -0.393114 -0.682034 27 6 0 6.925897 -2.005456 0.134142 28 6 0 5.696213 -0.581497 1.671803 29 6 0 6.633325 -1.533002 1.478856 30 1 0 -5.005279 -0.358117 2.407121 31 1 0 -2.437694 -2.590382 -0.547397 32 1 0 -7.478871 2.090614 0.087868 33 1 0 -5.995319 -1.614749 -0.885616 34 1 0 3.119965 3.959836 0.728943 35 1 0 2.393850 3.941969 -1.655743 36 1 0 6.284904 -1.663062 -1.806381 37 1 0 0.433546 1.084746 -1.675874 38 1 0 1.617539 -0.254827 -1.563659 39 1 0 4.034731 1.202236 2.021204 40 1 0 1.143468 1.794203 0.648713 41 1 0 4.896085 2.447776 -0.356272 42 1 0 3.029476 1.847340 -1.727910 43 1 0 5.447156 -0.215327 2.661736 44 1 0 7.177008 -1.967993 2.306508 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3239572 0.0465306 0.0441529 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3637.2848972505 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17363391 A.U. after 11 cycles Convg = 0.3458D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000712185 RMS 0.000121054 Step number 45 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.21D+00 RLast= 1.00D-01 DXMaxT set to 3.05D-01 Eigenvalues --- 0.00126 0.00254 0.00360 0.00374 0.00476 Eigenvalues --- 0.00536 0.01063 0.01124 0.01251 0.01863 Eigenvalues --- 0.02366 0.02518 0.02594 0.02628 0.02666 Eigenvalues --- 0.02766 0.02844 0.02937 0.03293 0.03561 Eigenvalues --- 0.03853 0.04361 0.04634 0.04703 0.05166 Eigenvalues --- 0.05261 0.05426 0.05464 0.05597 0.05653 Eigenvalues --- 0.05764 0.05849 0.06143 0.06550 0.06628 Eigenvalues --- 0.07330 0.07585 0.08066 0.08718 0.10753 Eigenvalues --- 0.11635 0.13174 0.13845 0.14522 0.14783 Eigenvalues --- 0.14908 0.15362 0.15395 0.15612 0.15755 Eigenvalues --- 0.15936 0.15970 0.16005 0.16062 0.16190 Eigenvalues --- 0.16508 0.16557 0.16874 0.17593 0.17604 Eigenvalues --- 0.17957 0.18214 0.18664 0.20459 0.20960 Eigenvalues --- 0.21865 0.21931 0.22116 0.22398 0.22569 Eigenvalues --- 0.22961 0.23525 0.23889 0.24248 0.24759 Eigenvalues --- 0.25025 0.25266 0.26153 0.27718 0.28183 Eigenvalues --- 0.28419 0.32999 0.33714 0.33889 0.33982 Eigenvalues --- 0.34307 0.34486 0.35209 0.36318 0.36637 Eigenvalues --- 0.38677 0.39900 0.41965 0.44332 0.45173 Eigenvalues --- 0.47447 0.48490 0.49252 0.50561 0.51246 Eigenvalues --- 0.51369 0.52053 0.53416 0.55465 0.56846 Eigenvalues --- 0.61024 0.61212 0.62270 0.65249 0.74962 Eigenvalues --- 0.77181 0.77897 0.81503 0.89855 0.91699 Eigenvalues --- 0.93030 0.94821 0.95228 0.96801 0.97911 Eigenvalues --- 0.98377 0.99592 0.99785 1.00284 1.01856 Eigenvalues --- 1.104881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.484 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.84528 -1.21601 -0.13925 0.09459 0.25819 DIIS coeff's: 0.28813 -0.06530 -0.06360 -0.03322 -0.09629 DIIS coeff's: 0.07574 0.04913 0.00862 -0.08409 0.13370 DIIS coeff's: -0.02174 -0.09837 0.02405 0.03825 0.01210 DIIS coeff's: 0.00789 -0.02421 0.01078 -0.00436 Cosine: 0.546 > 0.500 Length: 3.322 GDIIS step was calculated using 24 of the last 45 vectors. Iteration 1 RMS(Cart)= 0.03377751 RMS(Int)= 0.00018810 Iteration 2 RMS(Cart)= 0.00054317 RMS(Int)= 0.00002615 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002615 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99478 0.00071 0.00028 0.00017 0.00045 2.99523 R2 3.08649 0.00030 0.00149 0.00006 0.00155 3.08804 R3 2.99653 -0.00033 -0.00053 -0.00023 -0.00076 2.99577 R4 2.83130 -0.00027 -0.00055 -0.00002 -0.00057 2.83073 R5 3.20040 -0.00049 0.00035 0.00002 0.00037 3.20077 R6 2.99543 -0.00005 -0.00018 -0.00019 -0.00037 2.99505 R7 3.00858 0.00010 -0.00037 -0.00011 -0.00049 3.00810 R8 2.78285 0.00022 0.00019 0.00004 0.00023 2.78308 R9 3.12712 -0.00007 -0.00216 -0.00022 -0.00238 3.12474 R10 2.99840 -0.00044 0.00059 -0.00032 0.00027 2.99867 R11 3.00605 -0.00018 -0.00005 -0.00016 -0.00021 3.00583 R12 2.81108 0.00005 0.00042 0.00001 0.00043 2.81151 R13 2.74646 -0.00009 -0.00015 -0.00016 -0.00031 2.74614 R14 1.86959 0.00026 0.00065 0.00011 0.00076 1.87035 R15 1.86273 0.00067 0.00032 0.00030 0.00062 1.86336 R16 1.86455 -0.00064 -0.00050 -0.00023 -0.00073 1.86382 R17 1.83765 0.00004 0.00018 -0.00009 0.00009 1.83775 R18 2.67347 -0.00005 -0.00026 0.00027 0.00002 2.67348 R19 1.84630 0.00001 -0.00002 0.00009 0.00007 1.84638 R20 2.69767 0.00018 -0.00041 0.00024 -0.00017 2.69750 R21 1.83199 0.00001 0.00003 0.00002 0.00005 1.83204 R22 2.67526 -0.00011 0.00021 0.00009 0.00030 2.67556 R23 2.69991 0.00006 -0.00014 0.00011 -0.00000 2.69991 R24 2.31194 0.00009 -0.00020 0.00008 -0.00013 2.31181 R25 2.30271 -0.00000 0.00001 0.00001 0.00001 2.30272 R26 2.77636 0.00010 -0.00061 0.00018 -0.00043 2.77594 R27 2.64535 -0.00015 0.00067 -0.00029 0.00039 2.64574 R28 2.61409 -0.00002 0.00006 -0.00006 -0.00000 2.61408 R29 2.60571 -0.00003 0.00010 -0.00013 -0.00003 2.60568 R30 2.67271 0.00005 -0.00011 -0.00002 -0.00013 2.67259 R31 1.91665 0.00002 0.00010 -0.00006 0.00003 1.91668 R32 2.85944 -0.00004 -0.00006 0.00005 -0.00001 2.85944 R33 2.06617 0.00000 0.00006 -0.00005 0.00002 2.06619 R34 2.06535 0.00005 -0.00002 0.00007 0.00005 2.06540 R35 2.92195 -0.00007 0.00024 -0.00000 0.00020 2.92215 R36 2.06774 0.00002 0.00011 -0.00005 0.00006 2.06780 R37 2.90673 -0.00014 -0.00014 -0.00010 -0.00022 2.90651 R38 2.07650 0.00001 0.00001 0.00005 0.00006 2.07656 R39 2.92667 -0.00002 0.00032 0.00016 0.00046 2.92713 R40 2.07270 0.00002 -0.00003 -0.00012 -0.00015 2.07255 R41 2.06093 -0.00005 0.00012 -0.00005 0.00007 2.06100 R42 2.74958 -0.00002 0.00027 -0.00015 0.00012 2.74970 R43 2.54992 0.00000 -0.00005 0.00003 -0.00002 2.54990 R44 2.04935 0.00002 0.00011 -0.00007 0.00004 2.04939 R45 2.04389 0.00002 0.00006 -0.00006 0.00000 2.04390 A1 1.84203 -0.00014 -0.00174 0.00023 -0.00150 1.84053 A2 1.80009 -0.00003 0.00041 0.00010 0.00051 1.80060 A3 1.99512 0.00004 -0.00034 0.00004 -0.00031 1.99480 A4 1.83265 -0.00000 0.00001 -0.00034 -0.00031 1.83234 A5 1.90852 0.00011 0.00103 0.00006 0.00109 1.90962 A6 2.06619 -0.00000 0.00033 -0.00008 0.00026 2.06644 A7 1.73686 0.00001 -0.00020 0.00057 0.00037 1.73723 A8 1.78438 0.00017 0.00048 0.00002 0.00050 1.78488 A9 1.94968 -0.00009 0.00058 -0.00077 -0.00018 1.94950 A10 1.78850 -0.00009 0.00026 -0.00025 0.00001 1.78851 A11 2.05985 -0.00003 -0.00060 0.00018 -0.00042 2.05942 A12 2.09330 0.00005 -0.00038 0.00029 -0.00008 2.09321 A13 1.81382 0.00021 0.00036 0.00055 0.00091 1.81473 A14 1.81665 -0.00015 0.00027 -0.00043 -0.00015 1.81650 A15 1.89509 0.00008 0.00098 0.00020 0.00118 1.89627 A16 1.77594 -0.00004 -0.00072 0.00047 -0.00025 1.77569 A17 2.09063 -0.00015 -0.00062 -0.00064 -0.00126 2.08937 A18 2.04127 0.00006 -0.00016 -0.00009 -0.00023 2.04104 A19 2.13864 0.00028 0.00134 -0.00036 0.00098 2.13962 A20 1.99470 0.00053 0.00470 0.00022 0.00492 1.99962 A21 2.10675 -0.00001 0.00102 0.00018 0.00121 2.10795 A22 1.90550 -0.00008 0.00025 0.00056 0.00081 1.90632 A23 1.93037 0.00001 -0.00001 0.00006 0.00004 1.93041 A24 1.91605 0.00012 0.00210 -0.00001 0.00210 1.91814 A25 1.93785 0.00015 -0.00018 0.00032 0.00014 1.93798 A26 1.84011 -0.00003 -0.00006 -0.00007 -0.00014 1.83997 A27 1.89159 0.00000 0.00006 0.00005 0.00012 1.89171 A28 1.94075 -0.00007 -0.00060 -0.00000 -0.00037 1.94037 A29 2.08086 -0.00006 -0.00007 -0.00008 -0.00016 2.08070 A30 2.08992 0.00001 -0.00005 -0.00001 -0.00007 2.08985 A31 2.10683 0.00004 -0.00018 0.00001 -0.00015 2.10668 A32 2.24713 -0.00000 0.00013 -0.00007 0.00007 2.24720 A33 2.00875 -0.00000 -0.00012 0.00004 -0.00008 2.00867 A34 2.02730 0.00001 -0.00001 0.00003 0.00001 2.02731 A35 1.90008 0.00008 0.00091 0.00073 0.00164 1.90172 A36 1.91548 -0.00001 0.00010 -0.00009 0.00001 1.91550 A37 1.88710 -0.00004 -0.00107 -0.00059 -0.00166 1.88543 A38 1.91999 -0.00004 0.00026 0.00015 0.00041 1.92040 A39 1.92025 0.00000 -0.00029 -0.00029 -0.00058 1.91967 A40 1.92053 0.00001 0.00007 0.00009 0.00016 1.92069 A41 1.90977 -0.00004 -0.00036 -0.00016 -0.00054 1.90923 A42 1.88269 0.00003 -0.00003 -0.00000 0.00005 1.88273 A43 1.92207 0.00002 0.00035 0.00008 0.00041 1.92248 A44 2.03275 -0.00003 0.00015 0.00005 0.00016 2.03290 A45 1.84074 0.00000 0.00037 -0.00004 0.00034 1.84108 A46 1.87421 0.00002 -0.00047 0.00008 -0.00037 1.87384 A47 1.91555 -0.00004 -0.00040 -0.00016 -0.00060 1.91495 A48 1.85580 0.00005 -0.00058 0.00001 -0.00043 1.85537 A49 1.91935 -0.00000 0.00046 0.00006 0.00048 1.91982 A50 1.95806 -0.00004 0.00018 -0.00024 -0.00012 1.95795 A51 1.91378 0.00004 0.00034 0.00035 0.00071 1.91449 A52 1.90046 -0.00001 -0.00002 -0.00003 -0.00006 1.90039 A53 1.87439 -0.00007 0.00001 0.00039 0.00041 1.87480 A54 1.91826 0.00002 0.00026 -0.00021 0.00005 1.91831 A55 1.93875 0.00003 0.00011 -0.00009 0.00003 1.93878 A56 1.81050 0.00002 -0.00037 0.00013 -0.00020 1.81031 A57 1.95195 0.00001 0.00007 -0.00021 -0.00018 1.95177 A58 1.96409 -0.00000 -0.00011 0.00002 -0.00011 1.96398 A59 1.90161 0.00001 0.00021 -0.00031 -0.00016 1.90145 A60 1.95419 0.00002 0.00029 -0.00012 0.00015 1.95434 A61 1.94714 -0.00002 0.00037 -0.00029 0.00010 1.94724 A62 1.79584 -0.00004 -0.00027 0.00011 -0.00004 1.79580 A63 1.93728 0.00002 -0.00033 0.00026 -0.00007 1.93722 A64 1.92242 0.00001 -0.00035 0.00038 -0.00000 1.92241 A65 2.14750 -0.00001 0.00002 -0.00006 -0.00005 2.14745 A66 2.14024 0.00001 0.00012 -0.00003 0.00008 2.14033 A67 1.99535 0.00000 -0.00013 0.00008 -0.00003 1.99532 A68 2.10149 -0.00000 0.00004 -0.00002 0.00001 2.10150 A69 2.21822 0.00002 -0.00001 -0.00000 -0.00002 2.21820 A70 1.96347 -0.00002 -0.00003 0.00003 0.00000 1.96348 A71 2.15762 -0.00001 0.00012 -0.00004 0.00009 2.15771 A72 1.99837 0.00002 -0.00006 0.00007 -0.00000 1.99837 A73 2.12718 -0.00001 -0.00006 -0.00003 -0.00009 2.12708 A74 2.09528 -0.00002 -0.00002 -0.00002 -0.00004 2.09524 A75 2.06638 0.00003 -0.00020 0.00013 -0.00007 2.06631 A76 2.12149 -0.00001 0.00022 -0.00011 0.00011 2.12160 D1 -1.77921 -0.00003 0.00034 0.00072 0.00105 -1.77816 D2 2.58539 0.00003 0.00074 0.00097 0.00172 2.58711 D3 0.31867 0.00003 0.00024 0.00097 0.00120 0.31987 D4 3.14088 0.00011 0.01195 -0.00023 0.01173 -3.13057 D5 -1.24707 0.00002 0.01178 -0.00017 0.01161 -1.23546 D6 0.98705 0.00008 0.01286 -0.00045 0.01239 0.99944 D7 2.70735 0.00007 -0.00861 -0.00078 -0.00939 2.69796 D8 0.78177 0.00024 -0.00688 -0.00096 -0.00784 0.77394 D9 -1.35320 0.00011 -0.00849 -0.00071 -0.00920 -1.36240 D10 -2.73696 -0.00004 0.00255 0.00034 0.00289 -2.73407 D11 -0.90268 -0.00009 0.00286 0.00025 0.00312 -0.89956 D12 1.35740 0.00004 0.00310 0.00016 0.00325 1.36066 D13 -2.15390 0.00017 -0.00201 0.00675 0.00475 -2.14915 D14 2.29837 0.00001 -0.00251 0.00663 0.00412 2.30249 D15 -0.04322 0.00005 -0.00172 0.00630 0.00458 -0.03864 D16 0.92197 -0.00005 -0.00594 -0.00111 -0.00704 0.91493 D17 2.71582 -0.00002 -0.00593 -0.00056 -0.00650 2.70932 D18 -1.24523 -0.00011 -0.00686 -0.00031 -0.00717 -1.25239 D19 -1.29549 -0.00004 -0.01081 0.00052 -0.01028 -1.30577 D20 3.13457 -0.00002 -0.01023 -0.00003 -0.01026 3.12431 D21 0.94821 -0.00004 -0.01075 0.00022 -0.01054 0.93767 D22 0.78831 0.00020 0.01004 -0.00044 0.00960 0.79791 D23 2.67189 0.00009 0.01020 -0.00058 0.00963 2.68152 D24 -1.32951 0.00001 0.00887 -0.00076 0.00810 -1.32141 D25 -1.77636 0.00001 -0.00975 -0.00179 -0.01154 -1.78790 D26 2.62544 -0.00016 -0.00998 -0.00241 -0.01239 2.61305 D27 0.31363 0.00003 -0.00839 -0.00190 -0.01029 0.30334 D28 2.58368 -0.00016 -0.01727 -0.01235 -0.02962 2.55406 D29 0.48137 -0.00016 -0.01822 -0.01293 -0.03115 0.45022 D30 -1.61368 -0.00014 -0.01771 -0.01263 -0.03034 -1.64403 D31 -2.36250 0.00001 0.00033 0.00139 0.00168 -2.36082 D32 -0.40401 0.00000 0.00003 0.00164 0.00169 -0.40231 D33 1.78116 0.00003 0.00017 0.00144 0.00161 1.78278 D34 -2.65068 0.00001 -0.00084 -0.00075 -0.00155 -2.65224 D35 1.65788 0.00004 -0.00081 -0.00063 -0.00149 1.65639 D36 -0.50576 0.00003 -0.00086 -0.00083 -0.00168 -0.50743 D37 -2.31698 0.00000 -0.00298 -0.00090 -0.00390 -2.32089 D38 -0.08985 -0.00004 -0.00303 -0.00095 -0.00404 -0.09389 D39 1.95051 0.00001 -0.00341 -0.00080 -0.00424 1.94627 D40 2.49643 0.00001 0.00315 0.00005 0.00321 2.49964 D41 0.37486 0.00005 0.00348 0.00043 0.00395 0.37881 D42 -1.67999 0.00003 0.00360 0.00042 0.00402 -1.67597 D43 1.16837 -0.00001 0.00132 0.00054 0.00188 1.17025 D44 -0.97169 -0.00000 0.00153 0.00064 0.00215 -0.96954 D45 -3.04778 -0.00001 0.00175 0.00054 0.00228 -3.04550 D46 -1.86077 0.00002 0.00422 0.00140 0.00564 -1.85513 D47 2.28235 0.00003 0.00443 0.00149 0.00590 2.28825 D48 0.20626 0.00003 0.00465 0.00139 0.00603 0.21230 D49 0.09138 0.00003 0.00202 0.00090 0.00292 0.09431 D50 -3.06428 0.00001 0.00266 0.00029 0.00295 -3.06133 D51 3.11941 0.00000 -0.00090 0.00004 -0.00086 3.11854 D52 -0.03626 -0.00003 -0.00026 -0.00057 -0.00084 -0.03710 D53 3.06924 -0.00003 -0.00169 -0.00049 -0.00218 3.06707 D54 -0.07891 -0.00004 -0.00198 -0.00097 -0.00295 -0.08186 D55 0.04180 0.00001 0.00126 0.00038 0.00164 0.04344 D56 -3.10635 -0.00000 0.00097 -0.00010 0.00087 -3.10548 D57 3.13943 0.00002 -0.00129 0.00016 -0.00113 3.13829 D58 0.01184 0.00004 -0.00193 0.00077 -0.00116 0.01069 D59 -0.00375 -0.00004 0.00072 -0.00019 0.00053 -0.00322 D60 -3.13133 -0.00001 0.00008 0.00043 0.00051 -3.13083 D61 -3.13491 -0.00003 0.00205 0.00042 0.00248 -3.13243 D62 0.00899 -0.00004 0.00284 -0.00066 0.00218 0.01118 D63 0.00828 0.00002 0.00002 0.00077 0.00080 0.00908 D64 -3.13100 0.00002 0.00081 -0.00031 0.00050 -3.13050 D65 1.19139 -0.00001 0.00011 -0.00084 -0.00078 1.19061 D66 -3.03273 0.00000 -0.00074 -0.00108 -0.00178 -3.03451 D67 -0.91874 -0.00000 -0.00042 -0.00104 -0.00145 -0.92018 D68 -2.99226 0.00000 0.00096 -0.00040 0.00051 -2.99175 D69 -0.93320 0.00002 0.00011 -0.00064 -0.00049 -0.93369 D70 1.18080 0.00001 0.00044 -0.00060 -0.00015 1.18065 D71 -0.87367 -0.00001 0.00104 -0.00039 0.00060 -0.87307 D72 1.18539 0.00000 0.00018 -0.00063 -0.00040 1.18498 D73 -2.98380 -0.00001 0.00051 -0.00058 -0.00007 -2.98387 D74 1.80412 0.00004 0.00157 0.00108 0.00266 1.80678 D75 -0.22662 0.00003 0.00143 0.00109 0.00251 -0.22411 D76 -2.34774 0.00002 0.00176 0.00110 0.00286 -2.34488 D77 -2.32494 -0.00001 0.00119 0.00090 0.00209 -2.32285 D78 1.92750 -0.00001 0.00105 0.00091 0.00195 1.92945 D79 -0.19361 -0.00002 0.00137 0.00092 0.00229 -0.19132 D80 -0.26708 -0.00001 0.00142 0.00094 0.00235 -0.26473 D81 -2.29782 -0.00002 0.00128 0.00095 0.00221 -2.29562 D82 1.86425 -0.00003 0.00161 0.00096 0.00255 1.86680 D83 -2.57088 -0.00003 -0.00277 0.00052 -0.00226 -2.57315 D84 -0.49445 -0.00002 -0.00248 0.00029 -0.00219 -0.49664 D85 1.56148 -0.00002 -0.00317 0.00092 -0.00224 1.55924 D86 1.61810 0.00001 -0.00203 0.00084 -0.00119 1.61691 D87 -2.58865 0.00002 -0.00174 0.00061 -0.00112 -2.58977 D88 -0.53272 0.00002 -0.00243 0.00124 -0.00117 -0.53389 D89 -0.50354 -0.00001 -0.00256 0.00058 -0.00197 -0.50552 D90 1.57289 0.00000 -0.00226 0.00035 -0.00189 1.57099 D91 -2.65437 -0.00000 -0.00295 0.00098 -0.00195 -2.65632 D92 0.46689 0.00006 0.00085 -0.00157 -0.00071 0.46618 D93 -1.57250 0.00006 0.00063 -0.00121 -0.00057 -1.57307 D94 2.64431 0.00005 0.00129 -0.00175 -0.00047 2.64384 D95 2.46653 -0.00001 0.00079 -0.00115 -0.00032 2.46622 D96 0.42714 -0.00001 0.00057 -0.00079 -0.00017 0.42697 D97 -1.63924 -0.00001 0.00123 -0.00132 -0.00007 -1.63931 D98 -1.70368 0.00001 0.00059 -0.00131 -0.00071 -1.70439 D99 2.54011 0.00001 0.00036 -0.00095 -0.00057 2.53955 D100 0.47373 0.00000 0.00102 -0.00148 -0.00047 0.47326 D101 3.13798 0.00001 -0.00077 -0.00082 -0.00159 3.13639 D102 -0.01200 0.00002 -0.00083 -0.00034 -0.00116 -0.01316 D103 -0.00611 0.00001 -0.00163 0.00035 -0.00127 -0.00739 D104 3.12710 0.00002 -0.00168 0.00083 -0.00085 3.12625 D105 -0.01847 0.00000 -0.00021 -0.00026 -0.00047 -0.01894 D106 3.13177 -0.00001 -0.00015 -0.00076 -0.00091 3.13086 D107 3.13015 0.00001 0.00011 0.00025 0.00036 3.13051 D108 -0.00280 -0.00000 0.00016 -0.00024 -0.00008 -0.00288 Item Value Threshold Converged? Maximum Force 0.000712 0.002500 YES RMS Force 0.000121 0.001667 YES Maximum Displacement 0.133725 0.010000 NO RMS Displacement 0.033818 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.876322 0.000000 3 P 2.766157 5.232562 0.000000 4 O 1.585009 1.693774 4.088955 0.000000 5 O 1.634119 3.747536 1.653541 2.561835 0.000000 6 O 3.994460 1.584915 6.514264 2.504057 4.945144 7 O 1.585293 4.041734 3.248449 2.483975 2.554053 8 O 3.153777 1.591816 5.607281 2.558981 4.409451 9 O 3.280098 5.332882 1.586826 4.612922 2.553363 10 O 4.070884 6.163022 1.590619 5.106413 2.558077 11 O 8.577463 6.860157 10.672005 7.062233 9.066201 12 O 7.336075 5.439856 9.125764 5.831666 7.507660 13 O 6.576994 4.483179 9.100470 5.052505 7.497854 14 O 1.497957 3.145808 3.147935 2.590318 2.557620 15 O 3.529029 1.472743 5.240189 2.623422 3.813484 16 O 3.099333 5.919443 1.487786 4.532472 2.553626 17 O 8.746740 6.074469 11.147294 7.223205 9.531997 18 O 11.846362 9.423075 14.528197 10.496344 13.017822 19 N 8.854148 6.600839 11.424929 7.353102 9.826494 20 N 10.134799 7.575135 12.724348 8.690613 11.156338 21 C 5.206651 2.642122 7.506022 3.665590 5.881644 22 C 7.924860 5.863328 10.392150 6.393071 8.778376 23 C 5.981761 3.839349 8.289642 4.399002 6.644623 24 C 8.336725 6.238804 10.573210 6.764030 8.929447 25 C 7.296169 5.074910 9.407553 5.719572 7.755361 26 C 9.132491 6.595936 11.664122 7.628855 10.061406 27 C 10.883524 8.490606 13.555154 9.490096 12.017888 28 C 9.590984 7.528755 12.237410 8.166017 10.685340 29 C 10.550598 8.403109 13.245411 9.168375 11.717116 30 H 2.127440 4.871402 2.760581 3.320200 2.588695 31 H 2.702743 2.147296 4.945014 2.647999 3.961429 32 H 4.552919 6.775594 2.141597 5.560871 3.083522 33 H 2.822050 4.717231 2.134549 4.143205 2.597719 34 H 8.313591 6.684332 10.229759 6.821221 8.635416 35 H 8.056071 6.063167 9.725195 6.575125 8.127228 36 H 10.500621 7.822183 13.035432 9.077236 11.480843 37 H 5.167356 2.706674 7.165442 3.692419 5.545610 38 H 5.923476 3.148673 8.266321 4.456782 6.684312 39 H 8.187889 6.430399 10.647524 6.716105 9.071819 40 H 5.527439 3.865539 7.726463 3.987316 6.098794 41 H 9.312309 7.065543 11.538717 7.730250 9.887935 42 H 7.684450 5.200036 9.781807 6.123552 8.138298 43 H 9.501511 7.701057 12.123639 8.117306 10.599929 44 H 11.222350 9.219942 13.941909 9.896702 12.449989 6 7 8 9 10 6 O 0.000000 7 O 4.747463 0.000000 8 O 2.477039 4.205634 0.000000 9 O 6.809696 4.155409 5.422209 0.000000 10 O 7.412123 4.579268 6.797000 2.464788 0.000000 11 O 5.459086 8.714735 7.918100 11.467381 11.123063 12 O 4.415112 7.870130 6.793515 9.787262 9.370998 13 O 2.900657 6.885378 5.127854 9.600671 9.911037 14 O 4.487913 2.648746 2.766566 2.913650 4.570884 15 O 2.621509 4.933305 2.653750 5.175603 5.862398 16 O 7.030389 2.823920 6.128986 2.659285 2.624521 17 O 4.759036 9.416381 6.613225 11.363230 11.828931 18 O 8.098944 12.236709 9.300104 14.644078 15.507773 19 N 5.050537 9.142385 7.016681 11.848154 12.244683 20 N 6.214968 10.644909 7.724158 12.890687 13.581938 21 C 1.453197 6.010900 3.702562 7.813023 8.190292 22 C 4.290458 8.150426 6.531760 10.954443 11.130569 23 C 2.414607 6.465024 4.877664 8.823491 8.931279 24 C 4.783567 8.671109 7.195823 11.187491 11.103895 25 C 3.793946 7.844485 6.203367 9.943667 9.864929 26 C 5.166563 9.640025 6.967817 11.926929 12.450552 27 C 7.094333 11.241474 8.491306 13.754675 14.501783 28 C 5.981029 9.711678 7.757064 12.685950 13.152664 29 C 6.916799 10.713955 8.451020 13.589010 14.217823 30 H 5.687211 0.989746 5.012998 3.807338 4.088935 31 H 3.323273 3.828046 0.986046 4.619020 6.219975 32 H 7.910502 4.765715 7.461520 3.285193 0.972493 33 H 6.214577 3.838878 4.596628 0.986290 3.304384 34 H 5.418691 8.509306 7.890448 11.060561 10.559618 35 H 5.129942 8.687505 7.429057 10.325738 9.868212 36 H 6.579186 11.135673 7.938221 13.097791 13.863461 37 H 2.093102 6.125025 4.039364 7.464743 7.665476 38 H 2.071089 6.802822 3.864152 8.408051 8.996506 39 H 4.864782 8.203351 7.064158 11.325083 11.411338 40 H 2.604934 5.837857 5.027620 8.434123 8.325098 41 H 5.632244 9.714619 7.979236 12.091896 12.036556 42 H 4.024174 8.403229 6.250739 10.162576 10.228525 43 H 6.143131 9.450964 7.964447 12.686945 13.047420 44 H 7.746021 11.273479 9.175699 14.308988 14.967335 11 12 13 14 15 11 O 0.000000 12 O 2.637190 0.000000 13 O 3.204599 3.549119 0.000000 14 O 9.584227 8.290991 7.241756 0.000000 15 O 7.305198 5.410263 5.291608 3.701809 0.000000 16 O 11.001809 9.760342 9.432190 3.579874 6.240867 17 O 4.340025 4.283365 3.027284 9.125074 6.358267 18 O 7.484775 8.543262 6.086321 11.973984 10.091812 19 N 3.586844 4.789581 2.354468 9.387791 7.307640 20 N 5.638401 6.340185 4.190409 10.378364 8.111075 21 C 4.572361 3.252651 2.406190 5.752641 3.020682 22 C 2.387967 3.621493 1.415848 8.644637 6.565996 23 C 3.108357 2.414300 1.428732 6.760317 4.365034 24 C 1.414747 2.468148 2.395754 9.164732 6.641840 25 C 2.427643 1.427457 2.375029 8.091310 5.262468 26 C 4.390805 4.979862 2.980124 9.514088 7.106002 27 C 6.299041 7.409312 4.918383 11.115708 9.186069 28 C 4.414107 6.021485 3.319373 10.096885 8.390762 29 C 5.674820 7.188140 4.468993 10.916424 9.254048 30 H 9.558793 8.658475 7.850217 2.997245 5.610652 31 H 8.748947 7.554308 6.040040 1.931206 2.981920 32 H 11.279055 9.634092 10.259925 5.227361 6.566967 33 H 11.127448 9.529575 9.045108 2.086506 4.694905 34 H 0.977060 1.975772 3.617950 9.382994 6.981330 35 H 3.165561 0.969473 4.297733 8.957935 5.840155 36 H 6.334122 6.730276 4.867130 10.647643 8.219296 37 H 4.912942 3.009007 3.348416 5.761111 2.555090 38 H 4.989209 3.829500 2.588467 6.245785 3.440568 39 H 2.337711 4.179669 2.066238 9.000271 7.257187 40 H 3.085875 2.450242 2.079091 6.507768 4.459560 41 H 2.078631 3.066352 3.236696 10.074790 7.363826 42 H 3.316928 2.090874 2.883299 8.320890 5.207011 43 H 4.229546 6.137510 3.443367 10.113645 8.659876 44 H 6.428101 8.128459 5.325459 11.578860 10.153641 16 17 18 19 20 16 O 0.000000 17 O 11.751058 0.000000 18 O 14.868503 4.569414 0.000000 19 N 11.749528 2.307486 4.061550 0.000000 20 N 13.178138 2.284098 2.286823 2.334898 0.000000 21 C 8.152595 3.654666 7.564020 4.354168 5.466272 22 C 10.700881 2.797944 5.527864 1.468964 3.693663 23 C 8.773522 3.379839 7.210986 3.473688 5.118720 24 C 11.010412 2.929425 6.418354 2.564068 4.403275 25 C 9.994555 2.946658 7.164401 3.461287 4.957489 26 C 12.136181 1.223358 3.591250 1.400066 1.378868 27 C 13.885070 3.619302 1.218547 2.846148 1.414273 28 C 12.426647 3.549220 3.576524 1.383314 2.675547 29 C 13.442627 4.070316 2.396013 2.408666 2.385873 30 H 1.975525 10.375113 13.223489 10.117699 11.632159 31 H 5.451905 7.591582 10.230158 7.977309 8.698659 32 H 2.667849 12.316618 15.997364 12.608319 14.070105 33 H 3.002282 10.769012 13.879533 11.239954 12.195266 34 H 10.625821 4.748095 8.282873 4.366578 6.320426 35 H 10.452531 4.417454 8.772538 5.239955 6.546066 36 H 13.578154 2.471135 2.482142 3.241320 1.014264 37 H 7.965624 4.245583 8.437760 5.222542 6.264712 38 H 8.950591 2.963202 6.797293 4.038352 4.710231 39 H 10.817232 3.842783 5.920878 2.052693 4.386547 40 H 8.118575 4.438877 8.112180 4.233160 6.093996 41 H 12.031714 2.693777 6.018748 2.635162 4.040508 42 H 10.480797 2.330772 6.833863 3.582161 4.556852 43 H 12.200444 4.385288 4.508637 2.081789 3.757272 44 H 14.047949 5.151846 2.704393 3.389604 3.376640 21 22 23 24 25 21 C 0.000000 22 C 3.576371 0.000000 23 C 1.513148 2.346765 0.000000 24 C 3.724662 1.546336 2.414130 0.000000 25 C 2.532311 2.434523 1.538059 1.548973 0.000000 26 C 4.293016 2.475014 3.799867 3.093697 3.588633 27 C 6.527836 4.312121 6.063319 5.245314 6.031881 28 C 5.514161 2.467275 4.617842 3.692738 4.755418 29 C 6.477459 3.731322 5.765439 4.864970 5.867026 30 H 6.920095 9.099548 7.383139 9.573470 8.723568 31 H 4.574654 7.452122 5.737335 8.095191 7.069286 32 H 8.680319 11.430228 9.286033 11.378876 10.204113 33 H 7.294591 10.428484 8.363983 10.762631 9.549398 34 H 4.482029 3.099541 3.116481 1.921292 2.309336 35 H 3.852831 4.238361 3.210871 2.912926 1.962283 36 H 5.768413 4.493160 5.627361 5.023816 5.380697 37 H 1.093380 4.370150 2.149064 4.170763 2.726864 38 H 1.092962 3.628314 2.148225 3.890997 2.840915 39 H 4.366621 1.094231 3.027351 2.144387 3.233878 40 H 2.148889 2.908486 1.098870 2.894138 2.160369 41 H 4.460591 2.203452 3.335364 1.096746 2.214481 42 H 2.606571 2.960789 2.181076 2.180022 1.090635 43 H 5.809727 2.579558 4.752393 3.842325 5.004894 44 H 7.419886 4.592206 6.674706 5.765677 6.841777 26 27 28 29 30 26 C 0.000000 27 C 2.518522 0.000000 28 C 2.418995 2.429872 0.000000 29 C 2.847024 1.455080 1.349347 0.000000 30 H 10.619723 12.230376 10.683230 11.692311 0.000000 31 H 7.952959 9.441418 8.687458 9.380651 4.508565 32 H 12.902970 14.957820 13.483325 14.593682 4.171868 33 H 11.291151 13.025881 12.041135 12.888020 3.664022 34 H 5.013862 7.101766 5.306999 6.564967 9.307722 35 H 5.240831 7.690958 6.516275 7.603283 9.454756 36 H 2.028793 2.072094 3.689741 3.306253 12.115995 37 H 5.067971 7.417590 6.455849 7.432892 6.955856 38 H 3.671123 5.844573 5.216405 6.004390 7.725660 39 H 3.338555 4.713145 2.463294 3.812292 9.129588 40 H 4.774582 6.936718 5.232471 6.469308 6.714945 41 H 2.869798 4.920263 3.735972 4.719009 10.623208 42 H 3.273568 5.789832 4.958395 5.892660 9.289158 43 H 3.359941 3.432218 1.084493 2.131260 10.397957 44 H 3.928547 2.187169 2.125610 1.081583 12.238285 31 32 33 34 35 31 H 0.000000 32 H 6.915641 0.000000 33 H 3.737519 4.108435 0.000000 34 H 8.675303 10.695895 10.790679 0.000000 35 H 8.190279 10.154235 10.094389 2.491757 0.000000 36 H 8.902988 14.403650 12.391952 6.932205 6.826782 37 H 4.790271 8.173175 7.044909 4.610536 3.465496 38 H 4.802723 9.550851 7.814964 5.026470 4.268056 39 H 7.936767 11.632359 10.820755 3.178623 4.868819 40 H 5.777290 8.587236 8.054284 2.931573 3.389739 41 H 8.907112 12.338407 11.654818 2.573164 3.190822 42 H 7.144013 10.650225 9.732340 3.241293 2.190625 43 H 8.850973 13.307171 12.074396 5.157972 6.728113 44 H 10.072741 15.316421 13.592511 7.356737 8.576232 36 37 38 39 40 36 H 0.000000 37 H 6.472720 0.000000 38 H 4.888026 1.791464 0.000000 39 H 5.284444 5.161429 4.562493 0.000000 40 H 6.666075 2.532888 3.052640 3.250704 0.000000 41 H 4.573121 4.849841 4.416843 2.819412 3.938452 42 H 4.790802 2.707214 2.536616 3.934415 3.034718 43 H 4.770971 6.753779 5.701065 2.102153 5.153245 44 H 4.219539 8.404598 6.986268 4.473653 7.296432 41 42 43 44 41 H 0.000000 42 H 2.392961 0.000000 43 H 4.067570 5.420631 0.000000 44 H 5.643522 6.932927 2.488073 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.852632 -0.639303 0.618682 2 15 0 -1.397802 -0.744947 -0.876603 3 15 0 -6.434749 0.234163 0.148199 4 8 0 -2.369013 -0.139112 0.371829 5 8 0 -4.814286 0.525101 -0.005602 6 8 0 0.032946 -0.414845 -0.279990 7 8 0 -4.020352 -0.510731 2.189826 8 8 0 -1.507241 -2.317782 -0.657313 9 8 0 -6.728524 -0.882945 -0.939820 10 8 0 -7.120940 1.511405 -0.505913 11 8 0 3.724847 3.345260 1.145878 12 8 0 2.034541 3.475367 -0.874198 13 8 0 2.647539 0.358889 0.709480 14 8 0 -4.176108 -1.951525 -0.027313 15 8 0 -1.756020 -0.157860 -2.178902 16 8 0 -6.736152 -0.033882 1.580265 17 8 0 4.571649 0.104413 -1.613770 18 8 0 7.765710 -2.819325 -0.154568 19 7 0 4.976865 0.019873 0.656284 20 7 0 6.153423 -1.344458 -0.828997 21 6 0 0.977536 0.402818 -1.022255 22 6 0 3.899393 0.970924 0.960278 23 6 0 1.793711 1.220673 -0.045225 24 6 0 3.931408 2.315778 0.197717 25 6 0 2.714874 2.225959 -0.756901 26 6 0 5.184591 -0.376214 -0.670422 27 6 0 6.937981 -1.982176 0.159918 28 6 0 5.678201 -0.575643 1.689263 29 6 0 6.623845 -1.520080 1.503438 30 1 0 -4.979414 -0.398497 2.407081 31 1 0 -2.451854 -2.596729 -0.610596 32 1 0 -7.445798 2.121843 0.177883 33 1 0 -6.039266 -1.586854 -0.892855 34 1 0 3.077789 3.951075 0.734842 35 1 0 2.375194 3.936869 -1.655767 36 1 0 6.320305 -1.633037 -1.786913 37 1 0 0.437032 1.064448 -1.704590 38 1 0 1.631725 -0.265388 -1.588032 39 1 0 4.001543 1.197286 2.025954 40 1 0 1.122305 1.769530 0.629673 41 1 0 4.877195 2.457772 -0.339103 42 1 0 3.028470 1.847253 -1.730413 43 1 0 5.413431 -0.217117 2.677940 44 1 0 7.159057 -1.956714 2.335736 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3233741 0.0465802 0.0442358 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3637.3092630029 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17364783 A.U. after 11 cycles Convg = 0.6788D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000985037 RMS 0.000139807 Step number 46 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.32D+00 RLast= 7.12D-02 DXMaxT set to 3.05D-01 Eigenvalues --- 0.00084 0.00201 0.00361 0.00375 0.00474 Eigenvalues --- 0.00541 0.01054 0.01115 0.01271 0.01853 Eigenvalues --- 0.02362 0.02498 0.02585 0.02625 0.02671 Eigenvalues --- 0.02745 0.02852 0.02965 0.03299 0.03558 Eigenvalues --- 0.03931 0.04364 0.04597 0.04706 0.05180 Eigenvalues --- 0.05251 0.05420 0.05466 0.05596 0.05684 Eigenvalues --- 0.05762 0.06008 0.06140 0.06552 0.06595 Eigenvalues --- 0.07140 0.07576 0.08057 0.08720 0.10782 Eigenvalues --- 0.11653 0.13179 0.13849 0.14538 0.14734 Eigenvalues --- 0.14954 0.15233 0.15413 0.15530 0.15727 Eigenvalues --- 0.15946 0.15973 0.15998 0.16081 0.16249 Eigenvalues --- 0.16463 0.16605 0.16971 0.17546 0.17663 Eigenvalues --- 0.17943 0.18200 0.18650 0.20538 0.21431 Eigenvalues --- 0.21832 0.21922 0.22169 0.22396 0.22658 Eigenvalues --- 0.23171 0.23528 0.23827 0.24202 0.24776 Eigenvalues --- 0.25019 0.25290 0.26130 0.27370 0.28086 Eigenvalues --- 0.28255 0.33021 0.33719 0.33903 0.33970 Eigenvalues --- 0.34308 0.34484 0.35232 0.36458 0.36704 Eigenvalues --- 0.38682 0.39772 0.41858 0.43978 0.45215 Eigenvalues --- 0.46886 0.48491 0.49133 0.50540 0.51267 Eigenvalues --- 0.51375 0.52082 0.54232 0.55962 0.56708 Eigenvalues --- 0.61025 0.61165 0.62283 0.65478 0.75307 Eigenvalues --- 0.77159 0.77884 0.81674 0.89563 0.91432 Eigenvalues --- 0.93303 0.95028 0.96636 0.97284 0.97307 Eigenvalues --- 0.98367 0.99638 0.99825 1.01090 1.02322 Eigenvalues --- 1.100211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.488 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.36862 -1.45589 0.12321 -0.07457 0.00464 DIIS coeff's: 0.21683 0.00760 -0.07482 0.08835 -0.25108 DIIS coeff's: 0.10450 -0.06828 0.11069 -0.03344 -0.19667 DIIS coeff's: 0.17361 -0.00267 -0.02794 -0.00776 0.02684 DIIS coeff's: -0.03724 0.02421 -0.03074 0.00342 -0.00357 DIIS coeff's: 0.00225 0.00986 Cosine: 0.533 > 0.500 Length: 3.280 GDIIS step was calculated using 27 of the last 46 vectors. Iteration 1 RMS(Cart)= 0.04805104 RMS(Int)= 0.00030841 Iteration 2 RMS(Cart)= 0.00186031 RMS(Int)= 0.00003722 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00003722 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003722 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99523 0.00062 -0.00037 0.00020 -0.00017 2.99506 R2 3.08804 -0.00010 -0.00010 0.00006 -0.00003 3.08801 R3 2.99577 -0.00014 -0.00046 -0.00016 -0.00062 2.99515 R4 2.83073 -0.00038 0.00061 0.00007 0.00069 2.83141 R5 3.20077 -0.00065 0.00204 -0.00006 0.00198 3.20275 R6 2.99505 0.00013 -0.00091 0.00002 -0.00089 2.99416 R7 3.00810 0.00019 -0.00074 -0.00002 -0.00077 3.00733 R8 2.78308 0.00013 0.00024 -0.00006 0.00018 2.78326 R9 3.12474 -0.00042 0.00071 -0.00008 0.00062 3.12536 R10 2.99867 -0.00021 -0.00058 -0.00013 -0.00071 2.99795 R11 3.00583 -0.00018 -0.00019 -0.00013 -0.00032 3.00552 R12 2.81151 -0.00007 0.00017 0.00000 0.00018 2.81168 R13 2.74614 -0.00008 -0.00009 0.00001 -0.00009 2.74606 R14 1.87035 0.00012 0.00048 0.00003 0.00051 1.87086 R15 1.86336 0.00054 0.00087 -0.00000 0.00087 1.86422 R16 1.86382 -0.00090 0.00004 0.00023 0.00027 1.86409 R17 1.83775 -0.00002 0.00021 -0.00010 0.00012 1.83786 R18 2.67348 -0.00005 0.00014 -0.00006 0.00008 2.67356 R19 1.84638 -0.00003 0.00005 -0.00005 -0.00001 1.84637 R20 2.69750 0.00022 -0.00002 0.00005 0.00003 2.69754 R21 1.83204 -0.00001 0.00009 -0.00007 0.00002 1.83206 R22 2.67556 -0.00011 0.00064 -0.00016 0.00050 2.67606 R23 2.69991 0.00005 -0.00014 0.00011 0.00001 2.69992 R24 2.31181 0.00013 -0.00009 0.00005 -0.00004 2.31177 R25 2.30272 -0.00001 0.00002 -0.00003 -0.00001 2.30271 R26 2.77594 0.00012 -0.00063 0.00027 -0.00036 2.77558 R27 2.64574 -0.00022 0.00040 -0.00019 0.00021 2.64595 R28 2.61408 -0.00002 0.00002 0.00000 0.00002 2.61411 R29 2.60568 -0.00003 -0.00003 -0.00003 -0.00007 2.60562 R30 2.67259 0.00008 -0.00006 0.00006 0.00000 2.67259 R31 1.91668 0.00000 0.00006 -0.00002 0.00004 1.91672 R32 2.85944 -0.00003 -0.00019 0.00021 0.00001 2.85945 R33 2.06619 -0.00001 -0.00009 0.00002 -0.00006 2.06613 R34 2.06540 0.00004 0.00005 -0.00013 -0.00009 2.06531 R35 2.92215 -0.00007 0.00027 -0.00018 0.00005 2.92221 R36 2.06780 0.00001 0.00006 0.00001 0.00007 2.06786 R37 2.90651 -0.00010 -0.00030 0.00006 -0.00021 2.90630 R38 2.07656 -0.00000 0.00014 -0.00008 0.00006 2.07662 R39 2.92713 -0.00008 0.00058 -0.00021 0.00032 2.92746 R40 2.07255 0.00003 -0.00021 0.00003 -0.00017 2.07237 R41 2.06100 -0.00005 0.00002 0.00004 0.00006 2.06106 R42 2.74970 -0.00006 0.00011 -0.00006 0.00005 2.74975 R43 2.54990 0.00001 -0.00003 0.00002 -0.00000 2.54989 R44 2.04939 0.00000 0.00007 -0.00003 0.00005 2.04944 R45 2.04390 0.00001 0.00004 -0.00001 0.00003 2.04392 A1 1.84053 0.00003 0.00127 0.00067 0.00194 1.84247 A2 1.80060 -0.00007 0.00095 -0.00006 0.00089 1.80149 A3 1.99480 0.00020 0.00016 -0.00029 -0.00013 1.99468 A4 1.83234 0.00001 0.00019 0.00046 0.00063 1.83297 A5 1.90962 -0.00023 -0.00202 -0.00024 -0.00227 1.90734 A6 2.06644 0.00005 -0.00021 -0.00035 -0.00058 2.06587 A7 1.73723 0.00007 0.00210 0.00078 0.00288 1.74011 A8 1.78488 0.00006 -0.00002 0.00015 0.00013 1.78501 A9 1.94950 -0.00008 -0.00161 -0.00058 -0.00219 1.94731 A10 1.78851 -0.00010 -0.00196 -0.00027 -0.00222 1.78629 A11 2.05942 -0.00002 0.00039 -0.00003 0.00037 2.05979 A12 2.09321 0.00008 0.00123 0.00010 0.00133 2.09455 A13 1.81473 -0.00033 -0.00218 0.00002 -0.00216 1.81257 A14 1.81650 0.00011 0.00064 -0.00019 0.00046 1.81696 A15 1.89627 0.00012 -0.00016 -0.00015 -0.00031 1.89596 A16 1.77569 0.00007 0.00230 0.00023 0.00252 1.77821 A17 2.08937 -0.00008 -0.00031 0.00019 -0.00014 2.08923 A18 2.04104 0.00008 -0.00031 -0.00013 -0.00047 2.04057 A19 2.13962 0.00007 0.00082 -0.00014 0.00068 2.14030 A20 1.99962 -0.00099 -0.00457 0.00006 -0.00452 1.99511 A21 2.10795 0.00001 0.00256 0.00019 0.00275 2.11071 A22 1.90632 -0.00012 -0.00025 0.00009 -0.00016 1.90616 A23 1.93041 0.00004 0.00030 0.00022 0.00052 1.93093 A24 1.91814 -0.00003 -0.00154 -0.00008 -0.00161 1.91653 A25 1.93798 0.00011 0.00024 0.00010 0.00034 1.93832 A26 1.83997 -0.00002 -0.00052 0.00050 -0.00002 1.83995 A27 1.89171 -0.00000 -0.00001 0.00015 0.00013 1.89184 A28 1.94037 -0.00007 -0.00112 0.00009 -0.00066 1.93971 A29 2.08070 -0.00008 -0.00034 0.00013 -0.00020 2.08050 A30 2.08985 0.00002 -0.00005 -0.00014 -0.00018 2.08967 A31 2.10668 0.00006 -0.00008 -0.00002 -0.00010 2.10658 A32 2.24720 -0.00001 0.00011 -0.00004 0.00007 2.24728 A33 2.00867 0.00001 -0.00011 0.00005 -0.00005 2.00861 A34 2.02731 0.00001 0.00000 -0.00002 -0.00002 2.02729 A35 1.90172 0.00007 0.00220 0.00096 0.00315 1.90487 A36 1.91550 -0.00001 0.00061 0.00011 0.00072 1.91622 A37 1.88543 -0.00003 -0.00290 -0.00087 -0.00377 1.88167 A38 1.92040 -0.00003 0.00031 0.00031 0.00061 1.92101 A39 1.91967 -0.00002 -0.00044 -0.00056 -0.00099 1.91868 A40 1.92069 0.00001 0.00018 0.00004 0.00022 1.92091 A41 1.90923 -0.00003 -0.00100 0.00042 -0.00063 1.90860 A42 1.88273 0.00003 -0.00019 0.00010 0.00003 1.88277 A43 1.92248 0.00001 0.00061 -0.00018 0.00040 1.92288 A44 2.03290 -0.00005 0.00028 -0.00015 0.00006 2.03297 A45 1.84108 0.00001 0.00068 -0.00030 0.00041 1.84149 A46 1.87384 0.00003 -0.00030 0.00008 -0.00023 1.87361 A47 1.91495 -0.00003 -0.00109 0.00033 -0.00083 1.91412 A48 1.85537 0.00005 -0.00096 0.00001 -0.00079 1.85458 A49 1.91982 -0.00001 0.00095 -0.00017 0.00074 1.92057 A50 1.95795 -0.00004 -0.00005 -0.00007 -0.00023 1.95772 A51 1.91449 0.00004 0.00123 -0.00003 0.00125 1.91574 A52 1.90039 -0.00001 -0.00010 -0.00007 -0.00019 1.90020 A53 1.87480 -0.00009 0.00033 -0.00044 -0.00011 1.87468 A54 1.91831 0.00002 0.00008 -0.00006 -0.00001 1.91830 A55 1.93878 0.00003 -0.00013 0.00029 0.00017 1.93895 A56 1.81031 0.00003 -0.00034 -0.00002 -0.00029 1.81002 A57 1.95177 0.00002 -0.00008 0.00022 0.00009 1.95186 A58 1.96398 -0.00001 0.00017 -0.00004 0.00011 1.96409 A59 1.90145 0.00003 0.00023 -0.00010 0.00005 1.90150 A60 1.95434 0.00001 0.00054 -0.00053 -0.00003 1.95430 A61 1.94724 -0.00002 0.00008 -0.00002 0.00010 1.94734 A62 1.79580 -0.00004 -0.00048 0.00015 -0.00018 1.79562 A63 1.93722 0.00002 -0.00047 0.00052 0.00004 1.93725 A64 1.92241 0.00000 0.00004 0.00001 0.00001 1.92242 A65 2.14745 0.00000 -0.00001 0.00005 0.00003 2.14749 A66 2.14033 -0.00001 0.00012 -0.00013 -0.00001 2.14032 A67 1.99532 0.00001 -0.00010 0.00008 -0.00003 1.99529 A68 2.10150 -0.00000 -0.00001 -0.00000 -0.00001 2.10149 A69 2.21820 0.00002 0.00001 0.00004 0.00005 2.21826 A70 1.96348 -0.00002 -0.00000 -0.00004 -0.00004 1.96343 A71 2.15771 -0.00002 0.00006 -0.00001 0.00004 2.15775 A72 1.99837 0.00001 0.00003 -0.00004 -0.00001 1.99836 A73 2.12708 0.00000 -0.00009 0.00005 -0.00003 2.12705 A74 2.09524 -0.00001 -0.00003 0.00003 -0.00000 2.09524 A75 2.06631 0.00003 0.00003 0.00000 0.00003 2.06634 A76 2.12160 -0.00002 0.00001 -0.00003 -0.00002 2.12159 D1 -1.77816 0.00008 -0.00188 0.00209 0.00021 -1.77795 D2 2.58711 0.00009 -0.00287 0.00138 -0.00150 2.58561 D3 0.31987 -0.00006 -0.00345 0.00207 -0.00137 0.31850 D4 -3.13057 -0.00006 -0.00747 -0.00089 -0.00837 -3.13894 D5 -1.23546 -0.00012 -0.00588 -0.00053 -0.00642 -1.24188 D6 0.99944 -0.00020 -0.00731 -0.00081 -0.00811 0.99133 D7 2.69796 0.00010 -0.00185 0.00087 -0.00097 2.69698 D8 0.77394 0.00008 -0.00364 -0.00000 -0.00364 0.77029 D9 -1.36240 0.00035 -0.00096 0.00018 -0.00078 -1.36318 D10 -2.73407 0.00004 0.00393 0.00048 0.00441 -2.72966 D11 -0.89956 -0.00003 0.00246 0.00045 0.00289 -0.89666 D12 1.36066 0.00006 0.00296 0.00032 0.00330 1.36395 D13 -2.14915 0.00013 0.02765 0.00673 0.03437 -2.11478 D14 2.30249 0.00006 0.02752 0.00643 0.03396 2.33645 D15 -0.03864 0.00007 0.02733 0.00657 0.03391 -0.00473 D16 0.91493 -0.00007 -0.00326 -0.00096 -0.00422 0.91071 D17 2.70932 -0.00000 -0.00157 -0.00017 -0.00174 2.70758 D18 -1.25239 -0.00006 -0.00191 -0.00038 -0.00230 -1.25469 D19 -1.30577 0.00021 0.01619 -0.00008 0.01609 -1.28968 D20 3.12431 0.00021 0.01421 -0.00027 0.01393 3.13825 D21 0.93767 -0.00002 0.01430 0.00008 0.01439 0.95206 D22 0.79791 -0.00008 -0.02254 0.00047 -0.02206 0.77586 D23 2.68152 -0.00004 -0.02171 0.00035 -0.02139 2.66013 D24 -1.32141 0.00008 -0.02033 0.00053 -0.01979 -1.34120 D25 -1.78790 -0.00020 -0.00713 -0.00206 -0.00919 -1.79709 D26 2.61305 0.00010 -0.00575 -0.00210 -0.00784 2.60521 D27 0.30334 0.00008 -0.00706 -0.00246 -0.00952 0.29381 D28 2.55406 -0.00013 -0.04850 -0.01207 -0.06056 2.49350 D29 0.45022 -0.00013 -0.05061 -0.01311 -0.06372 0.38650 D30 -1.64403 -0.00013 -0.04945 -0.01270 -0.06215 -1.70617 D31 -2.36082 0.00000 -0.00026 -0.00003 -0.00034 -2.36116 D32 -0.40231 -0.00000 -0.00046 -0.00032 -0.00073 -0.40305 D33 1.78278 0.00002 -0.00028 -0.00020 -0.00048 1.78230 D34 -2.65224 0.00002 -0.00071 -0.00134 -0.00201 -2.65424 D35 1.65639 0.00004 -0.00057 -0.00117 -0.00180 1.65459 D36 -0.50743 0.00005 -0.00109 -0.00077 -0.00186 -0.50929 D37 -2.32089 0.00002 -0.00628 0.00097 -0.00533 -2.32621 D38 -0.09389 -0.00003 -0.00675 0.00114 -0.00565 -0.09954 D39 1.94627 0.00003 -0.00688 0.00119 -0.00569 1.94059 D40 2.49964 -0.00000 0.00584 -0.00108 0.00477 2.50441 D41 0.37881 0.00003 0.00709 -0.00118 0.00598 0.38479 D42 -1.67597 0.00002 0.00728 -0.00101 0.00626 -1.66971 D43 1.17025 -0.00002 0.00193 0.00029 0.00227 1.17253 D44 -0.96954 -0.00000 0.00281 -0.00007 0.00270 -0.96685 D45 -3.04550 -0.00002 0.00252 0.00013 0.00265 -3.04285 D46 -1.85513 -0.00000 0.00623 0.00066 0.00693 -1.84820 D47 2.28825 0.00001 0.00710 0.00029 0.00735 2.29561 D48 0.21230 -0.00000 0.00681 0.00050 0.00731 0.21960 D49 0.09431 0.00001 0.00330 0.00024 0.00354 0.09785 D50 -3.06133 -0.00001 0.00329 -0.00001 0.00327 -3.05806 D51 3.11854 -0.00001 -0.00104 -0.00014 -0.00117 3.11737 D52 -0.03710 -0.00003 -0.00105 -0.00039 -0.00144 -0.03853 D53 3.06707 -0.00003 -0.00269 -0.00062 -0.00331 3.06375 D54 -0.08186 -0.00002 -0.00353 -0.00022 -0.00375 -0.08560 D55 0.04344 -0.00000 0.00168 -0.00026 0.00142 0.04486 D56 -3.10548 0.00000 0.00084 0.00014 0.00099 -3.10449 D57 3.13829 0.00003 -0.00104 0.00072 -0.00032 3.13797 D58 0.01069 0.00006 -0.00103 0.00097 -0.00006 0.01063 D59 -0.00322 -0.00003 0.00044 -0.00032 0.00012 -0.00310 D60 -3.13083 -0.00001 0.00045 -0.00007 0.00038 -3.13044 D61 -3.13243 -0.00006 0.00209 -0.00131 0.00078 -3.13165 D62 0.01118 -0.00004 0.00229 -0.00081 0.00149 0.01266 D63 0.00908 0.00000 0.00060 -0.00026 0.00034 0.00942 D64 -3.13050 0.00002 0.00080 0.00024 0.00104 -3.12946 D65 1.19061 -0.00002 -0.00171 -0.00094 -0.00271 1.18790 D66 -3.03451 -0.00000 -0.00367 -0.00076 -0.00437 -3.03889 D67 -0.92018 -0.00001 -0.00298 -0.00092 -0.00390 -0.92408 D68 -2.99175 0.00000 0.00060 -0.00001 0.00053 -2.99122 D69 -0.93369 0.00002 -0.00136 0.00016 -0.00113 -0.93482 D70 1.18065 0.00001 -0.00067 0.00001 -0.00066 1.17999 D71 -0.87307 -0.00001 0.00075 -0.00013 0.00056 -0.87251 D72 1.18498 0.00000 -0.00121 0.00005 -0.00110 1.18389 D73 -2.98387 -0.00001 -0.00052 -0.00011 -0.00062 -2.98449 D74 1.80678 0.00003 0.00372 -0.00093 0.00281 1.80959 D75 -0.22411 0.00003 0.00366 -0.00066 0.00300 -0.22111 D76 -2.34488 0.00002 0.00371 -0.00072 0.00300 -2.34188 D77 -2.32285 -0.00002 0.00244 -0.00040 0.00205 -2.32081 D78 1.92945 -0.00002 0.00237 -0.00013 0.00224 1.93168 D79 -0.19132 -0.00003 0.00243 -0.00019 0.00224 -0.18909 D80 -0.26473 -0.00002 0.00326 -0.00081 0.00244 -0.26229 D81 -2.29562 -0.00002 0.00320 -0.00054 0.00264 -2.29298 D82 1.86680 -0.00003 0.00325 -0.00060 0.00263 1.86943 D83 -2.57315 -0.00001 -0.00496 0.00126 -0.00372 -2.57687 D84 -0.49664 -0.00001 -0.00450 0.00068 -0.00383 -0.50047 D85 1.55924 -0.00002 -0.00492 0.00101 -0.00391 1.55533 D86 1.61691 0.00002 -0.00297 0.00090 -0.00208 1.61483 D87 -2.58977 0.00002 -0.00251 0.00032 -0.00219 -2.59196 D88 -0.53389 0.00001 -0.00293 0.00065 -0.00226 -0.53615 D89 -0.50552 0.00000 -0.00442 0.00103 -0.00338 -0.50889 D90 1.57099 0.00000 -0.00395 0.00045 -0.00348 1.56751 D91 -2.65632 -0.00000 -0.00437 0.00078 -0.00356 -2.65988 D92 0.46618 0.00007 0.00049 0.00026 0.00076 0.46694 D93 -1.57307 0.00006 0.00024 0.00055 0.00081 -1.57225 D94 2.64384 0.00005 0.00102 -0.00014 0.00087 2.64470 D95 2.46622 -0.00000 0.00073 -0.00028 0.00048 2.46669 D96 0.42697 -0.00002 0.00048 0.00000 0.00053 0.42750 D97 -1.63931 -0.00003 0.00126 -0.00068 0.00059 -1.63873 D98 -1.70439 0.00003 0.00050 -0.00005 0.00046 -1.70393 D99 2.53955 0.00001 0.00025 0.00024 0.00052 2.54006 D100 0.47326 0.00001 0.00103 -0.00045 0.00057 0.47384 D101 3.13639 0.00003 -0.00134 0.00061 -0.00073 3.13565 D102 -0.01316 0.00004 -0.00063 0.00068 0.00005 -0.01311 D103 -0.00739 0.00001 -0.00156 0.00006 -0.00149 -0.00888 D104 3.12625 0.00002 -0.00084 0.00013 -0.00071 3.12554 D105 -0.01894 0.00002 -0.00024 0.00042 0.00018 -0.01876 D106 3.13086 0.00000 -0.00098 0.00035 -0.00063 3.13024 D107 3.13051 0.00001 0.00065 -0.00001 0.00065 3.13115 D108 -0.00288 -0.00000 -0.00008 -0.00008 -0.00016 -0.00304 Item Value Threshold Converged? Maximum Force 0.000985 0.002500 YES RMS Force 0.000140 0.001667 YES Maximum Displacement 0.146950 0.010000 NO RMS Displacement 0.048347 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.877707 0.000000 3 P 2.762401 5.230273 0.000000 4 O 1.584919 1.694822 4.088317 0.000000 5 O 1.634103 3.750623 1.653872 2.563636 0.000000 6 O 3.996689 1.584444 6.516192 2.507569 4.951290 7 O 1.584967 4.042988 3.248750 2.484528 2.554404 8 O 3.153963 1.591410 5.598324 2.559638 4.409418 9 O 3.262262 5.314324 1.586449 4.597147 2.551175 10 O 4.069149 6.161749 1.590451 5.110012 2.558668 11 O 8.489688 6.833645 10.555462 6.986755 8.953683 12 O 7.268992 5.410859 9.038916 5.774096 7.421990 13 O 6.536642 4.480476 9.050532 5.010860 7.448085 14 O 1.498319 3.146963 3.135644 2.590438 2.555842 15 O 3.529974 1.472838 5.238063 2.622456 3.815562 16 O 3.101750 5.923086 1.487878 4.536336 2.553690 17 O 8.758103 6.112983 11.156945 7.224381 9.538019 18 O 11.856816 9.461843 14.539432 10.491049 13.023194 19 N 8.824957 6.615118 11.384678 7.319999 9.785653 20 N 10.144447 7.613658 12.733390 8.686804 11.160583 21 C 5.197275 2.643726 7.495667 3.653601 5.872173 22 C 7.872853 5.859649 10.324919 6.342359 8.711996 23 C 5.934798 3.824508 8.233615 4.352728 6.588373 24 C 8.276336 6.227223 10.494230 6.708047 8.851624 25 C 7.247637 5.061949 9.346285 5.673652 7.694021 26 C 9.131253 6.627537 11.658589 7.618094 10.052786 27 C 10.883175 8.523291 13.552005 9.477298 12.010662 28 C 9.551183 7.537182 12.184513 8.123629 10.633033 29 C 10.524943 8.420539 13.210346 9.136171 11.681108 30 H 2.127227 4.872793 2.761353 3.320602 2.587673 31 H 2.701087 2.147617 4.932338 2.647053 3.959092 32 H 4.558885 6.784264 2.141716 5.574769 3.088549 33 H 2.792216 4.680732 2.133200 4.109908 2.584454 34 H 8.221042 6.651406 10.106343 6.743476 8.516215 35 H 7.998746 6.040286 9.649346 6.526603 8.052894 36 H 10.527056 7.870307 13.066247 9.086519 11.504823 37 H 5.157055 2.696965 7.155402 3.682727 5.537204 38 H 5.938724 3.175164 8.284033 4.463934 6.701633 39 H 8.115602 6.416525 10.554079 6.649900 8.981301 40 H 5.453932 3.832864 7.639705 3.919594 6.011733 41 H 9.260731 7.061037 11.469698 7.681241 9.819660 42 H 7.658726 5.200774 9.749716 6.096049 8.105148 43 H 9.440889 7.696900 12.044771 8.059240 10.524094 44 H 11.189349 9.233144 13.897586 9.858619 12.405779 6 7 8 9 10 6 O 0.000000 7 O 4.750184 0.000000 8 O 2.474149 4.206159 0.000000 9 O 6.792863 4.140762 5.391860 0.000000 10 O 7.419493 4.585987 6.786789 2.466887 0.000000 11 O 5.461682 8.610554 7.920858 11.361948 11.000986 12 O 4.417863 7.801139 6.782777 9.702320 9.280930 13 O 2.901434 6.828319 5.154126 9.552966 9.861718 14 O 4.488018 2.648315 2.766044 2.881326 4.555994 15 O 2.621470 4.933702 2.654493 5.163977 5.857825 16 O 7.037154 2.829076 6.129462 2.658928 2.624080 17 O 4.770993 9.403071 6.683677 11.384895 11.836256 18 O 8.096930 12.210096 9.383261 14.675895 15.515866 19 N 5.052741 9.085269 7.069099 11.820422 12.201789 20 N 6.217727 10.622469 7.803227 12.916575 13.588192 21 C 1.453152 5.996623 3.714078 7.794353 8.183139 22 C 4.291807 8.076163 6.561680 10.896263 11.061392 23 C 2.417287 6.410142 4.884651 8.766172 8.876709 24 C 4.785633 8.593056 7.214145 11.118273 11.021359 25 C 3.795747 7.786011 6.213044 9.886213 9.802235 26 C 5.172362 9.610710 7.036689 11.935009 12.442368 27 C 7.092695 11.206000 8.567334 13.769778 14.495607 28 C 5.976916 9.639701 7.806089 12.647230 13.097227 29 C 6.911462 10.653150 8.511267 13.570487 14.179944 30 H 5.690203 0.990016 5.013594 3.797025 4.095277 31 H 3.321084 3.826096 0.986504 4.584827 6.204665 32 H 7.930234 4.781530 7.461022 3.285352 0.972554 33 H 6.177726 3.816145 4.552655 0.986432 3.301306 34 H 5.421885 8.405940 7.883110 10.946430 10.429922 35 H 5.133072 8.627471 7.422604 10.252792 9.788411 36 H 6.584044 11.129780 8.025808 13.146879 13.891696 37 H 2.093555 6.116434 4.032474 7.442653 7.659775 38 H 2.068265 6.805189 3.903461 8.422492 9.015905 39 H 4.864496 8.106487 7.085137 11.242151 11.315468 40 H 2.611233 5.761667 5.015280 8.344855 8.240811 41 H 5.633835 9.642676 8.006070 12.035481 11.962981 42 H 4.024578 8.365333 6.271887 10.134849 10.195741 43 H 6.136530 9.357780 7.999602 12.621591 12.966316 44 H 7.737910 11.203215 9.232213 14.281992 14.920169 11 12 13 14 15 11 O 0.000000 12 O 2.637557 0.000000 13 O 3.206327 3.549629 0.000000 14 O 9.524360 8.238149 7.226979 0.000000 15 O 7.269348 5.367199 5.289298 3.704166 0.000000 16 O 10.878203 9.674128 9.378278 3.578325 6.243209 17 O 4.336066 4.283771 3.030418 9.169285 6.408859 18 O 7.485497 8.545102 6.082963 12.031541 10.149377 19 N 3.585944 4.790287 2.353999 9.395378 7.328286 20 N 5.637479 6.341543 4.188832 10.429485 8.165557 21 C 4.571762 3.251222 2.405497 5.751997 3.023783 22 C 2.387924 3.621578 1.416111 8.624295 6.562741 23 C 3.107739 2.414265 1.428737 6.731529 4.346552 24 C 1.414789 2.468280 2.396015 9.132681 6.627009 25 C 2.427814 1.427475 2.374241 8.063014 5.245037 26 C 4.388758 4.980724 2.980484 9.549856 7.149066 27 C 6.299695 7.410977 4.915184 11.159875 9.234499 28 C 4.415989 6.022647 3.315572 10.097045 8.406695 29 C 5.676991 7.189744 4.464516 10.933984 9.283083 30 H 9.441994 8.580703 7.789861 2.997047 5.611137 31 H 8.735179 7.531105 6.056959 1.929189 2.984306 32 H 11.156600 9.550431 10.214581 5.218731 6.570067 33 H 11.015689 9.431969 8.986684 2.045004 4.666187 34 H 0.977056 1.976278 3.619867 9.314011 6.935124 35 H 3.165022 0.969483 4.297603 8.913813 5.804852 36 H 6.332555 6.731642 4.866174 10.716001 8.286984 37 H 4.912359 3.007722 3.348139 5.750953 2.540802 38 H 4.988471 3.826657 2.586406 6.276279 3.477764 39 H 2.336992 4.178523 2.066774 8.961452 7.241233 40 H 3.082593 2.450961 2.079645 6.450829 4.417418 41 H 2.078715 3.066288 3.236018 10.053808 7.358957 42 H 3.317287 2.090983 2.880639 8.315087 5.209771 43 H 4.232716 6.138479 3.439118 10.092051 8.660267 44 H 6.431288 8.130193 5.320173 11.590368 10.178554 16 17 18 19 20 16 O 0.000000 17 O 11.752294 0.000000 18 O 14.866222 4.569340 0.000000 19 N 11.699386 2.307585 4.061602 0.000000 20 N 13.175822 2.284041 2.286814 2.334938 0.000000 21 C 8.143395 3.668557 7.567514 4.358063 5.472900 22 C 10.625961 2.797888 5.527523 1.468775 3.693309 23 C 8.716703 3.387391 7.211513 3.474986 5.121295 24 C 10.924790 2.925654 6.419684 2.563983 4.403088 25 C 9.930595 2.948204 7.166099 3.462258 4.959112 26 C 12.120946 1.223336 3.591231 1.400174 1.378832 27 C 13.869179 3.619275 1.218544 2.846211 1.414274 28 C 12.361656 3.549248 3.576554 1.383326 2.675516 29 C 13.394343 4.070319 2.396064 2.408703 2.385859 30 H 1.980680 10.361497 13.197744 10.056505 11.610087 31 H 5.449342 7.662395 10.319536 8.023500 8.780763 32 H 2.666254 12.322738 15.999171 12.563430 14.072302 33 H 3.008424 10.779900 13.906653 11.205242 12.213811 34 H 10.497875 4.745093 8.283965 4.366122 6.320109 35 H 10.376476 4.415997 8.774782 5.240229 6.547133 36 H 13.597454 2.471033 2.482124 3.241375 1.014285 37 H 7.958700 4.259795 8.443044 5.226956 6.272690 38 H 8.966316 2.978821 6.802361 4.043331 4.718350 39 H 10.714447 3.842521 5.921500 2.052866 4.386789 40 H 8.032925 4.444807 8.110452 4.231804 6.094708 41 H 11.954432 2.685150 6.021299 2.635017 4.039823 42 H 10.444839 2.332241 6.836185 3.583338 4.558925 43 H 12.108639 4.385364 4.508689 2.081811 3.757267 44 H 13.989105 5.151863 2.704501 3.389639 3.376652 21 22 23 24 25 21 C 0.000000 22 C 3.577233 0.000000 23 C 1.513155 2.346456 0.000000 24 C 3.725140 1.546365 2.414002 0.000000 25 C 2.532029 2.434407 1.537945 1.549145 0.000000 26 C 4.301275 2.474797 3.803817 3.092253 3.590073 27 C 6.531080 4.311790 6.063753 5.246607 6.033458 28 C 5.513513 2.466988 4.615881 3.695057 4.756288 29 C 6.477063 3.730977 5.763608 4.867506 5.868252 30 H 6.905502 9.019203 7.324391 9.487396 8.659424 31 H 4.583784 7.471392 5.734710 8.102010 7.069806 32 H 8.682111 11.361365 9.238310 11.296876 10.145807 33 H 7.258022 10.362354 8.292945 10.684517 9.479182 34 H 4.481115 3.099608 3.116124 1.921311 2.309614 35 H 3.852580 4.237953 3.211275 2.912321 1.962396 36 H 5.777172 4.492820 5.631131 5.022984 5.382449 37 H 1.093346 4.371291 2.149489 4.171789 2.727579 38 H 1.092916 3.629432 2.147480 3.891034 2.839247 39 H 4.365275 1.094266 3.024945 2.144265 3.232763 40 H 2.149826 2.905756 1.098900 2.891987 2.160152 41 H 4.461547 2.203471 3.335341 1.096654 2.214640 42 H 2.606862 2.960388 2.181025 2.180204 1.090668 43 H 5.806359 2.579384 4.748639 3.845448 5.005352 44 H 7.417533 4.591862 6.671631 5.768925 6.842918 26 27 28 29 30 26 C 0.000000 27 C 2.518534 0.000000 28 C 2.419029 2.429890 0.000000 29 C 2.847051 1.455105 1.349344 0.000000 30 H 10.589220 12.194352 10.606208 11.628059 0.000000 31 H 8.020813 9.520032 8.729951 9.438401 4.506778 32 H 12.892478 14.946449 13.424407 14.550952 4.185099 33 H 11.290690 13.035757 11.997703 12.865498 3.650907 34 H 5.012559 7.102748 5.308699 6.567070 9.190853 35 H 5.240849 7.692915 6.517857 7.605564 9.386400 36 H 2.028744 2.072101 3.689730 3.306258 12.112410 37 H 5.076891 7.422399 6.456311 7.433967 6.946612 38 H 3.680744 5.849360 5.217238 6.005606 7.729838 39 H 3.338600 4.713744 2.464150 3.813139 9.023919 40 H 4.776559 6.934802 5.227421 6.464523 6.632601 41 H 2.866417 4.922765 3.740571 4.724116 10.543628 42 H 3.275210 5.791972 4.959668 5.894434 9.248180 43 H 3.360011 3.432253 1.084519 2.131261 10.297248 44 H 3.928589 2.187221 2.125610 1.081598 12.163584 31 32 33 34 35 31 H 0.000000 32 H 6.908631 0.000000 33 H 3.692104 4.106346 0.000000 34 H 8.650549 10.567372 10.669457 0.000000 35 H 8.173204 10.079991 10.008157 2.491268 0.000000 36 H 8.997525 14.427404 12.432835 6.931363 6.827632 37 H 4.782342 8.178749 7.001982 4.609479 3.466140 38 H 4.843508 9.575913 7.813081 5.025098 4.265976 39 H 7.943811 11.535652 10.732266 3.177626 4.867410 40 H 5.750757 8.511699 7.951980 2.929325 3.390922 41 H 8.924605 12.263619 11.589726 2.573047 3.189892 42 H 7.160747 10.621100 9.690277 3.241787 2.191257 43 H 8.875957 13.222554 12.005569 5.160505 6.729756 44 H 10.126398 15.263516 13.563032 7.359665 8.579000 36 37 38 39 40 36 H 0.000000 37 H 6.483065 0.000000 38 H 4.898307 1.791539 0.000000 39 H 5.284589 5.159976 4.562270 0.000000 40 H 6.668423 2.534175 3.052804 3.244665 0.000000 41 H 4.570939 4.851681 4.417349 2.820239 3.936576 42 H 4.792986 2.709555 2.534780 3.933570 3.035176 43 H 4.770984 6.751389 5.699401 2.103320 5.145815 44 H 4.219573 8.403803 6.985727 4.474642 7.290051 41 42 43 44 41 H 0.000000 42 H 2.393331 0.000000 43 H 4.073617 5.421489 0.000000 44 H 5.650080 6.934686 2.488046 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.834574 -0.648416 0.612581 2 15 0 -1.404542 -0.778241 -0.923417 3 15 0 -6.408937 0.259037 0.188266 4 8 0 -2.346479 -0.171331 0.348132 5 8 0 -4.787718 0.538569 0.018548 6 8 0 0.042168 -0.488375 -0.345949 7 8 0 -3.975729 -0.539140 2.187463 8 8 0 -1.541320 -2.351279 -0.724850 9 8 0 -6.718266 -0.854243 -0.898814 10 8 0 -7.092965 1.543136 -0.454173 11 8 0 3.641758 3.338211 1.147423 12 8 0 1.980577 3.442867 -0.898604 13 8 0 2.627731 0.332012 0.683686 14 8 0 -4.191918 -1.946025 -0.045810 15 8 0 -1.771648 -0.163582 -2.210536 16 8 0 -6.697103 -0.011011 1.622775 17 8 0 4.601944 0.129558 -1.606495 18 8 0 7.812521 -2.751361 -0.099387 19 7 0 4.963381 0.038946 0.670807 20 7 0 6.190262 -1.298818 -0.797896 21 6 0 0.979976 0.354127 -1.068693 22 6 0 3.862777 0.968062 0.958408 23 6 0 1.768417 1.182373 -0.077730 24 6 0 3.881832 2.315443 0.199827 25 6 0 2.681637 2.205714 -0.773488 26 6 0 5.203426 -0.346704 -0.653633 27 6 0 6.965170 -1.929543 0.203040 28 6 0 5.652351 -0.552413 1.714457 29 6 0 6.616083 -1.481071 1.542571 30 1 0 -4.929362 -0.412112 2.421087 31 1 0 -2.490603 -2.612813 -0.664429 32 1 0 -7.413776 2.149822 0.234939 33 1 0 -6.020721 -1.551185 -0.871415 34 1 0 2.990319 3.933403 0.727886 35 1 0 2.325672 3.913100 -1.672999 36 1 0 6.380729 -1.579308 -1.753836 37 1 0 0.436437 1.008264 -1.755771 38 1 0 1.654257 -0.299466 -1.627824 39 1 0 3.941759 1.193638 2.026253 40 1 0 1.079485 1.717365 0.590654 41 1 0 4.832837 2.476252 -0.322072 42 1 0 3.016798 1.834863 -1.742865 43 1 0 5.362015 -0.204014 2.699599 44 1 0 7.141038 -1.914364 2.383127 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3238830 0.0467239 0.0444579 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3640.0578357683 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17367624 A.U. after 11 cycles Convg = 0.7803D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000703947 RMS 0.000112914 Step number 47 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.23D+00 RLast= 1.35D-01 DXMaxT set to 4.06D-01 Eigenvalues --- 0.00031 0.00192 0.00361 0.00378 0.00474 Eigenvalues --- 0.00547 0.01084 0.01119 0.01255 0.01812 Eigenvalues --- 0.02351 0.02508 0.02595 0.02627 0.02671 Eigenvalues --- 0.02725 0.02869 0.02975 0.03311 0.03579 Eigenvalues --- 0.03862 0.04352 0.04588 0.04730 0.05157 Eigenvalues --- 0.05236 0.05410 0.05515 0.05578 0.05607 Eigenvalues --- 0.05761 0.05866 0.06141 0.06547 0.06605 Eigenvalues --- 0.07045 0.07579 0.08032 0.08700 0.10762 Eigenvalues --- 0.11674 0.13205 0.13869 0.14532 0.14737 Eigenvalues --- 0.14962 0.15136 0.15403 0.15521 0.15728 Eigenvalues --- 0.15945 0.15982 0.15997 0.16090 0.16157 Eigenvalues --- 0.16460 0.16610 0.16869 0.17539 0.17714 Eigenvalues --- 0.18082 0.18222 0.18705 0.20596 0.21393 Eigenvalues --- 0.21913 0.21964 0.22065 0.22399 0.22571 Eigenvalues --- 0.22963 0.23534 0.24042 0.24263 0.24766 Eigenvalues --- 0.25015 0.25272 0.26166 0.27801 0.28221 Eigenvalues --- 0.28517 0.33083 0.33730 0.33891 0.33966 Eigenvalues --- 0.34309 0.34487 0.35279 0.36312 0.36538 Eigenvalues --- 0.38693 0.39729 0.41677 0.43640 0.45354 Eigenvalues --- 0.46343 0.48493 0.49106 0.50566 0.51281 Eigenvalues --- 0.51378 0.52085 0.53800 0.55554 0.56970 Eigenvalues --- 0.61024 0.61471 0.62304 0.65070 0.75580 Eigenvalues --- 0.77014 0.77254 0.78119 0.83806 0.91390 Eigenvalues --- 0.93536 0.94196 0.95366 0.96867 0.98173 Eigenvalues --- 0.98752 0.99578 0.99940 1.00013 1.02537 Eigenvalues --- 1.034491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.500 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.23255 3.03357 -1.54711 -1.84602 0.86920 DIIS coeff's: 0.36849 -0.19091 0.40497 0.01589 -0.16634 DIIS coeff's: -0.26173 0.14525 -0.05780 Cosine: 0.572 > 0.500 Length: 0.866 GDIIS step was calculated using 13 of the last 47 vectors. Iteration 1 RMS(Cart)= 0.05869598 RMS(Int)= 0.00043689 Iteration 2 RMS(Cart)= 0.00255549 RMS(Int)= 0.00000618 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000616 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000616 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99506 0.00032 -0.00047 0.00068 0.00021 2.99527 R2 3.08801 -0.00007 0.00030 0.00035 0.00065 3.08866 R3 2.99515 0.00001 -0.00094 -0.00006 -0.00100 2.99416 R4 2.83141 -0.00014 0.00019 0.00009 0.00028 2.83169 R5 3.20275 -0.00070 0.00231 -0.00022 0.00209 3.20484 R6 2.99416 0.00023 -0.00120 0.00009 -0.00111 2.99305 R7 3.00733 0.00020 -0.00139 0.00045 -0.00094 3.00639 R8 2.78326 -0.00001 0.00044 -0.00008 0.00036 2.78362 R9 3.12536 0.00035 -0.00089 0.00018 -0.00071 3.12466 R10 2.99795 -0.00017 -0.00070 0.00004 -0.00066 2.99729 R11 3.00552 -0.00002 -0.00045 -0.00003 -0.00048 3.00503 R12 2.81168 -0.00015 0.00040 0.00004 0.00043 2.81212 R13 2.74606 -0.00011 -0.00027 0.00003 -0.00024 2.74582 R14 1.87086 -0.00007 0.00088 0.00015 0.00103 1.87189 R15 1.86422 0.00017 0.00142 -0.00003 0.00139 1.86561 R16 1.86409 -0.00027 -0.00069 0.00037 -0.00032 1.86376 R17 1.83786 -0.00008 0.00028 -0.00010 0.00018 1.83804 R18 2.67356 -0.00005 -0.00019 0.00023 0.00004 2.67361 R19 1.84637 -0.00004 0.00023 -0.00009 0.00013 1.84650 R20 2.69754 0.00019 -0.00001 0.00026 0.00024 2.69778 R21 1.83206 -0.00001 0.00015 -0.00011 0.00004 1.83210 R22 2.67606 -0.00012 0.00001 -0.00003 -0.00003 2.67604 R23 2.69992 0.00001 -0.00003 0.00018 0.00015 2.70007 R24 2.31177 0.00013 -0.00003 0.00006 0.00004 2.31181 R25 2.30271 -0.00002 0.00008 -0.00008 0.00000 2.30272 R26 2.77558 0.00010 -0.00041 0.00047 0.00006 2.77564 R27 2.64595 -0.00023 0.00024 -0.00012 0.00013 2.64607 R28 2.61411 -0.00000 -0.00002 -0.00005 -0.00007 2.61404 R29 2.60562 -0.00001 -0.00014 0.00003 -0.00011 2.60550 R30 2.67259 0.00008 -0.00023 0.00022 -0.00001 2.67258 R31 1.91672 -0.00002 0.00006 -0.00001 0.00005 1.91677 R32 2.85945 -0.00001 -0.00006 0.00011 0.00005 2.85950 R33 2.06613 0.00000 0.00005 -0.00009 -0.00004 2.06608 R34 2.06531 0.00005 0.00009 -0.00010 -0.00001 2.06530 R35 2.92221 -0.00002 0.00020 -0.00011 0.00009 2.92229 R36 2.06786 -0.00000 0.00008 -0.00003 0.00004 2.06791 R37 2.90630 -0.00008 -0.00080 0.00050 -0.00030 2.90599 R38 2.07662 0.00001 0.00012 -0.00011 0.00001 2.07663 R39 2.92746 -0.00011 0.00057 0.00002 0.00059 2.92805 R40 2.07237 0.00004 -0.00015 0.00002 -0.00012 2.07225 R41 2.06106 -0.00003 -0.00013 0.00009 -0.00004 2.06102 R42 2.74975 -0.00007 0.00009 0.00001 0.00010 2.74985 R43 2.54989 -0.00000 -0.00001 0.00003 0.00002 2.54991 R44 2.04944 -0.00001 0.00007 0.00001 0.00007 2.04952 R45 2.04392 0.00000 0.00001 0.00001 0.00002 2.04395 A1 1.84247 -0.00003 -0.00024 0.00117 0.00093 1.84340 A2 1.80149 -0.00005 0.00135 0.00012 0.00147 1.80296 A3 1.99468 -0.00004 0.00012 -0.00072 -0.00059 1.99409 A4 1.83297 -0.00021 -0.00060 0.00043 -0.00020 1.83277 A5 1.90734 0.00022 -0.00046 -0.00055 -0.00103 1.90632 A6 2.06587 0.00007 -0.00015 -0.00017 -0.00033 2.06553 A7 1.74011 -0.00002 0.00187 0.00085 0.00272 1.74283 A8 1.78501 0.00000 -0.00027 0.00039 0.00013 1.78514 A9 1.94731 -0.00003 -0.00141 -0.00068 -0.00209 1.94522 A10 1.78629 -0.00013 -0.00093 -0.00101 -0.00193 1.78437 A11 2.05979 0.00005 -0.00008 0.00025 0.00019 2.05998 A12 2.09455 0.00010 0.00098 0.00033 0.00130 2.09584 A13 1.81257 0.00055 -0.00109 0.00071 -0.00039 1.81218 A14 1.81696 -0.00028 0.00081 -0.00096 -0.00014 1.81681 A15 1.89596 -0.00010 0.00064 -0.00072 -0.00008 1.89588 A16 1.77821 -0.00014 0.00094 0.00114 0.00207 1.78027 A17 2.08923 -0.00008 -0.00108 0.00022 -0.00088 2.08835 A18 2.04057 0.00008 -0.00008 -0.00040 -0.00049 2.04008 A19 2.14030 0.00014 0.00056 -0.00029 0.00026 2.14056 A20 1.99511 0.00061 -0.00127 -0.00032 -0.00159 1.99351 A21 2.11071 -0.00002 0.00228 0.00108 0.00336 2.11406 A22 1.90616 -0.00009 0.00080 -0.00061 0.00019 1.90635 A23 1.93093 0.00003 -0.00069 0.00086 0.00017 1.93110 A24 1.91653 0.00017 0.00066 0.00024 0.00091 1.91744 A25 1.93832 0.00007 0.00063 -0.00008 0.00055 1.93887 A26 1.83995 -0.00005 -0.00086 0.00052 -0.00034 1.83961 A27 1.89184 -0.00002 -0.00027 0.00049 0.00022 1.89207 A28 1.93971 -0.00006 -0.00050 0.00030 -0.00023 1.93949 A29 2.08050 -0.00009 -0.00026 -0.00007 -0.00036 2.08014 A30 2.08967 0.00003 0.00010 -0.00014 -0.00007 2.08960 A31 2.10658 0.00006 -0.00019 0.00007 -0.00014 2.10644 A32 2.24728 -0.00003 0.00009 -0.00006 0.00004 2.24732 A33 2.00861 0.00002 -0.00018 0.00010 -0.00007 2.00854 A34 2.02729 0.00001 0.00007 -0.00005 0.00003 2.02733 A35 1.90487 0.00005 0.00227 0.00132 0.00358 1.90845 A36 1.91622 -0.00001 0.00032 0.00040 0.00070 1.91692 A37 1.88167 -0.00003 -0.00258 -0.00171 -0.00429 1.87738 A38 1.92101 -0.00004 0.00037 0.00034 0.00069 1.92171 A39 1.91868 0.00002 -0.00036 -0.00073 -0.00108 1.91761 A40 1.92091 0.00001 -0.00004 0.00036 0.00032 1.92123 A41 1.90860 -0.00004 -0.00122 0.00028 -0.00093 1.90767 A42 1.88277 0.00001 0.00006 0.00014 0.00019 1.88295 A43 1.92288 0.00002 0.00095 -0.00005 0.00090 1.92378 A44 2.03297 -0.00001 0.00024 -0.00032 -0.00008 2.03289 A45 1.84149 0.00000 0.00040 -0.00018 0.00022 1.84171 A46 1.87361 0.00002 -0.00032 0.00012 -0.00020 1.87341 A47 1.91412 -0.00001 -0.00120 0.00001 -0.00119 1.91293 A48 1.85458 0.00007 0.00006 -0.00019 -0.00015 1.85443 A49 1.92057 -0.00003 0.00054 -0.00004 0.00050 1.92107 A50 1.95772 -0.00006 -0.00065 -0.00002 -0.00067 1.95705 A51 1.91574 0.00004 0.00079 0.00075 0.00154 1.91727 A52 1.90020 0.00000 0.00048 -0.00054 -0.00006 1.90014 A53 1.87468 -0.00006 0.00080 -0.00036 0.00044 1.87513 A54 1.91830 0.00000 -0.00009 -0.00002 -0.00011 1.91820 A55 1.93895 0.00002 -0.00002 0.00004 0.00002 1.93897 A56 1.81002 0.00004 -0.00012 -0.00000 -0.00013 1.80989 A57 1.95186 0.00002 -0.00059 0.00040 -0.00018 1.95168 A58 1.96409 -0.00002 0.00005 -0.00009 -0.00003 1.96406 A59 1.90150 0.00004 -0.00077 0.00061 -0.00015 1.90135 A60 1.95430 0.00002 0.00062 -0.00065 -0.00002 1.95428 A61 1.94734 -0.00003 0.00014 -0.00036 -0.00021 1.94712 A62 1.79562 -0.00005 -0.00026 0.00036 0.00009 1.79571 A63 1.93725 0.00001 0.00010 0.00011 0.00021 1.93746 A64 1.92242 0.00001 0.00013 -0.00001 0.00012 1.92254 A65 2.14749 -0.00001 -0.00013 0.00011 -0.00003 2.14746 A66 2.14032 -0.00000 0.00013 -0.00014 -0.00001 2.14030 A67 1.99529 0.00001 0.00000 0.00004 0.00004 1.99533 A68 2.10149 -0.00000 0.00002 -0.00004 -0.00002 2.10147 A69 2.21826 0.00001 -0.00002 0.00010 0.00008 2.21834 A70 1.96343 -0.00001 0.00000 -0.00006 -0.00006 1.96337 A71 2.15775 -0.00002 0.00011 -0.00003 0.00009 2.15784 A72 1.99836 0.00001 0.00013 -0.00005 0.00007 1.99843 A73 2.12705 0.00001 -0.00025 0.00008 -0.00017 2.12688 A74 2.09524 -0.00001 -0.00011 0.00006 -0.00005 2.09519 A75 2.06634 0.00003 0.00001 0.00002 0.00003 2.06637 A76 2.12159 -0.00002 0.00011 -0.00008 0.00002 2.12161 D1 -1.77795 -0.00016 0.00208 -0.00316 -0.00107 -1.77902 D2 2.58561 0.00010 0.00236 -0.00408 -0.00173 2.58388 D3 0.31850 0.00007 0.00141 -0.00346 -0.00205 0.31645 D4 -3.13894 0.00022 0.00047 -0.00136 -0.00089 -3.13984 D5 -1.24188 0.00007 0.00163 -0.00062 0.00100 -1.24088 D6 0.99133 0.00016 0.00071 -0.00089 -0.00017 0.99117 D7 2.69698 0.00017 -0.01030 0.00327 -0.00702 2.68997 D8 0.77029 0.00029 -0.01031 0.00180 -0.00851 0.76178 D9 -1.36318 0.00013 -0.00907 0.00229 -0.00678 -1.36996 D10 -2.72966 0.00006 0.00224 0.00315 0.00539 -2.72427 D11 -0.89666 -0.00008 0.00172 0.00242 0.00413 -0.89254 D12 1.36395 0.00003 0.00186 0.00267 0.00455 1.36850 D13 -2.11478 0.00004 0.01946 0.01442 0.03386 -2.08092 D14 2.33645 0.00008 0.01942 0.01401 0.03345 2.36990 D15 -0.00473 0.00002 0.01900 0.01431 0.03332 0.02859 D16 0.91071 -0.00002 -0.00870 0.00164 -0.00706 0.90365 D17 2.70758 -0.00007 -0.00706 0.00238 -0.00468 2.70291 D18 -1.25469 -0.00005 -0.00726 0.00201 -0.00524 -1.25993 D19 -1.28968 -0.00015 0.00940 0.00128 0.01067 -1.27900 D20 3.13825 -0.00009 0.00848 0.00013 0.00861 -3.13633 D21 0.95206 0.00004 0.00776 0.00156 0.00932 0.96138 D22 0.77586 0.00033 -0.01412 0.00001 -0.01411 0.76175 D23 2.66013 0.00015 -0.01325 -0.00044 -0.01370 2.64643 D24 -1.34120 0.00006 -0.01338 0.00024 -0.01313 -1.35433 D25 -1.79709 0.00027 -0.01036 -0.00397 -0.01433 -1.81142 D26 2.60521 -0.00019 -0.00974 -0.00481 -0.01456 2.59065 D27 0.29381 -0.00002 -0.00902 -0.00581 -0.01482 0.27899 D28 2.49350 -0.00019 -0.04536 -0.02696 -0.07231 2.42120 D29 0.38650 -0.00017 -0.04739 -0.02845 -0.07584 0.31065 D30 -1.70617 -0.00015 -0.04597 -0.02808 -0.07407 -1.78024 D31 -2.36116 -0.00001 0.00181 0.00158 0.00340 -2.35776 D32 -0.40305 0.00001 0.00204 0.00139 0.00342 -0.39962 D33 1.78230 -0.00001 0.00203 0.00130 0.00332 1.78562 D34 -2.65424 0.00003 -0.00226 0.00089 -0.00137 -2.65561 D35 1.65459 0.00006 -0.00184 0.00045 -0.00138 1.65322 D36 -0.50929 0.00005 -0.00258 0.00122 -0.00136 -0.51065 D37 -2.32621 0.00002 -0.00283 0.00075 -0.00209 -2.32830 D38 -0.09954 -0.00001 -0.00332 0.00063 -0.00268 -0.10223 D39 1.94059 0.00003 -0.00315 0.00082 -0.00233 1.93826 D40 2.50441 -0.00003 0.00190 -0.00131 0.00060 2.50501 D41 0.38479 0.00001 0.00334 -0.00117 0.00216 0.38695 D42 -1.66971 -0.00001 0.00246 -0.00040 0.00206 -1.66766 D43 1.17253 -0.00004 0.00007 0.00046 0.00053 1.17306 D44 -0.96685 -0.00001 0.00081 0.00028 0.00109 -0.96576 D45 -3.04285 -0.00004 0.00078 0.00045 0.00124 -3.04162 D46 -1.84820 -0.00004 0.00379 0.00186 0.00565 -1.84255 D47 2.29561 -0.00002 0.00453 0.00168 0.00621 2.30182 D48 0.21960 -0.00004 0.00450 0.00185 0.00636 0.22596 D49 0.09785 -0.00002 0.00328 0.00073 0.00401 0.10185 D50 -3.05806 -0.00003 0.00307 0.00121 0.00427 -3.05379 D51 3.11737 -0.00002 -0.00046 -0.00070 -0.00116 3.11622 D52 -0.03853 -0.00003 -0.00067 -0.00022 -0.00089 -0.03943 D53 3.06375 -0.00001 -0.00160 -0.00197 -0.00357 3.06018 D54 -0.08560 -0.00001 -0.00295 -0.00144 -0.00439 -0.08999 D55 0.04486 0.00000 0.00218 -0.00054 0.00164 0.04650 D56 -3.10449 0.00000 0.00084 -0.00001 0.00083 -3.10367 D57 3.13797 0.00006 -0.00298 0.00198 -0.00099 3.13698 D58 0.01063 0.00006 -0.00276 0.00151 -0.00125 0.00937 D59 -0.00310 -0.00001 0.00065 -0.00044 0.00021 -0.00289 D60 -3.13044 -0.00001 0.00086 -0.00091 -0.00006 -3.13050 D61 -3.13165 -0.00006 0.00402 -0.00179 0.00223 -3.12942 D62 0.01266 -0.00006 0.00427 -0.00182 0.00245 0.01511 D63 0.00942 0.00001 0.00037 0.00065 0.00102 0.01044 D64 -3.12946 0.00001 0.00062 0.00063 0.00124 -3.12822 D65 1.18790 -0.00002 -0.00543 -0.00148 -0.00691 1.18099 D66 -3.03889 0.00001 -0.00655 -0.00172 -0.00829 -3.04717 D67 -0.92408 -0.00000 -0.00584 -0.00190 -0.00775 -0.93183 D68 -2.99122 -0.00003 -0.00342 0.00006 -0.00335 -2.99457 D69 -0.93482 0.00000 -0.00454 -0.00019 -0.00472 -0.93954 D70 1.17999 -0.00001 -0.00382 -0.00037 -0.00418 1.17580 D71 -0.87251 -0.00003 -0.00345 0.00025 -0.00320 -0.87572 D72 1.18389 0.00000 -0.00458 0.00000 -0.00458 1.17931 D73 -2.98449 -0.00001 -0.00386 -0.00018 -0.00404 -2.98853 D74 1.80959 0.00002 0.00229 -0.00011 0.00218 1.81177 D75 -0.22111 0.00002 0.00211 0.00006 0.00217 -0.21894 D76 -2.34188 0.00001 0.00244 -0.00005 0.00238 -2.33950 D77 -2.32081 -0.00004 0.00090 0.00015 0.00104 -2.31976 D78 1.93168 -0.00003 0.00072 0.00032 0.00104 1.93272 D79 -0.18909 -0.00004 0.00104 0.00021 0.00125 -0.18784 D80 -0.26229 -0.00002 0.00132 -0.00019 0.00113 -0.26116 D81 -2.29298 -0.00002 0.00114 -0.00002 0.00112 -2.29186 D82 1.86943 -0.00003 0.00147 -0.00013 0.00134 1.87077 D83 -2.57687 -0.00000 -0.00205 0.00141 -0.00064 -2.57751 D84 -0.50047 0.00001 -0.00182 0.00113 -0.00069 -0.50116 D85 1.55533 -0.00000 -0.00177 0.00137 -0.00040 1.55493 D86 1.61483 0.00001 -0.00025 0.00154 0.00129 1.61612 D87 -2.59196 0.00002 -0.00001 0.00126 0.00124 -2.59071 D88 -0.53615 0.00000 0.00003 0.00150 0.00153 -0.53462 D89 -0.50889 0.00000 -0.00114 0.00098 -0.00016 -0.50906 D90 1.56751 0.00001 -0.00091 0.00070 -0.00021 1.56729 D91 -2.65988 -0.00000 -0.00086 0.00094 0.00007 -2.65980 D92 0.46694 0.00005 -0.00178 0.00039 -0.00139 0.46554 D93 -1.57225 0.00002 -0.00102 -0.00023 -0.00125 -1.57351 D94 2.64470 0.00003 -0.00105 -0.00055 -0.00160 2.64310 D95 2.46669 -0.00001 -0.00097 -0.00003 -0.00100 2.46570 D96 0.42750 -0.00003 -0.00021 -0.00065 -0.00086 0.42664 D97 -1.63873 -0.00002 -0.00023 -0.00097 -0.00120 -1.63993 D98 -1.70393 0.00003 -0.00173 0.00041 -0.00132 -1.70525 D99 2.54006 0.00001 -0.00097 -0.00021 -0.00118 2.53889 D100 0.47384 0.00002 -0.00099 -0.00053 -0.00152 0.47231 D101 3.13565 0.00002 -0.00217 0.00085 -0.00133 3.13433 D102 -0.01311 0.00003 -0.00106 0.00060 -0.00046 -0.01358 D103 -0.00888 0.00003 -0.00244 0.00087 -0.00157 -0.01045 D104 3.12554 0.00003 -0.00133 0.00062 -0.00071 3.12484 D105 -0.01876 -0.00000 -0.00045 0.00017 -0.00028 -0.01904 D106 3.13024 -0.00000 -0.00159 0.00043 -0.00117 3.12907 D107 3.13115 -0.00000 0.00099 -0.00040 0.00059 3.13174 D108 -0.00304 -0.00000 -0.00016 -0.00014 -0.00030 -0.00333 Item Value Threshold Converged? Maximum Force 0.000704 0.002500 YES RMS Force 0.000113 0.001667 YES Maximum Displacement 0.201569 0.010000 NO RMS Displacement 0.059334 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.878989 0.000000 3 P 2.760956 5.231482 0.000000 4 O 1.585030 1.695929 4.088144 0.000000 5 O 1.634449 3.753598 1.653498 2.564905 0.000000 6 O 3.998546 1.583856 6.519448 2.510864 4.956928 7 O 1.584439 4.044526 3.245943 2.485644 2.554065 8 O 3.153178 1.590912 5.594587 2.560267 4.408800 9 O 3.252706 5.310273 1.586098 4.590914 2.550217 10 O 4.068109 6.161728 1.590194 5.110998 2.558029 11 O 8.391750 6.803175 10.418324 6.903143 8.824872 12 O 7.202746 5.380327 8.947444 5.717766 7.334331 13 O 6.477955 4.471167 8.979199 4.951946 7.377533 14 O 1.498467 3.146927 3.132609 2.590161 2.555319 15 O 3.531531 1.473030 5.240845 2.621702 3.818302 16 O 3.104870 5.927486 1.488108 4.538334 2.553486 17 O 8.750697 6.139709 11.151930 7.207643 9.528224 18 O 11.838024 9.488170 14.524775 10.460335 13.002302 19 N 8.773525 6.620417 11.320415 7.266976 9.721856 20 N 10.128299 7.639168 12.720518 8.659663 11.142130 21 C 5.187902 2.645602 7.486993 3.641538 5.863153 22 C 7.802254 5.849016 10.234309 6.274986 8.624107 23 C 5.878719 3.804752 8.164954 4.297661 6.520090 24 C 8.204656 6.210731 10.398704 6.642121 8.759588 25 C 7.194171 5.045987 9.277158 5.623226 7.626075 26 C 9.107832 6.647783 11.633261 7.586886 10.023938 27 C 10.854721 8.543967 13.522864 9.439858 11.977468 28 C 9.486022 7.537042 12.102802 8.059348 10.553812 29 C 10.471505 8.428108 13.145929 9.080117 11.617147 30 H 2.127275 4.874413 2.756254 3.320745 2.584056 31 H 2.696474 2.147815 4.924927 2.644555 3.954961 32 H 4.566012 6.793710 2.141922 5.585965 3.094859 33 H 2.777409 4.668566 2.133386 4.095970 2.578505 34 H 8.119938 6.612964 9.963619 6.658828 8.382223 35 H 7.944957 6.016794 9.573779 6.481479 7.981094 36 H 10.527731 7.904023 13.077549 9.072292 11.507635 37 H 5.153021 2.687836 7.153875 3.679390 5.536739 38 H 5.955383 3.206208 8.308152 4.471945 6.722672 39 H 8.023324 6.396593 10.432260 6.566629 8.865729 40 H 5.369058 3.792334 7.533185 3.841153 5.906595 41 H 9.198274 7.051478 11.386471 7.622588 9.739168 42 H 7.630457 5.199965 9.715931 6.065921 8.070242 43 H 9.355679 7.686256 11.934502 7.980609 10.419998 44 H 11.127406 9.237254 13.821275 9.796270 12.331677 6 7 8 9 10 6 O 0.000000 7 O 4.753105 0.000000 8 O 2.471382 4.206311 0.000000 9 O 6.788859 4.127653 5.378510 0.000000 10 O 7.424842 4.587829 6.780408 2.468483 0.000000 11 O 5.467229 8.497670 7.923065 11.248517 10.848717 12 O 4.423514 7.737002 6.770891 9.620798 9.179225 13 O 2.899826 6.749466 5.178309 9.500245 9.785631 14 O 4.486569 2.647720 2.763217 2.866242 4.549571 15 O 2.621269 4.934758 2.655213 5.167438 5.856808 16 O 7.042095 2.828943 6.132517 2.658142 2.623654 17 O 4.769152 9.366547 6.740767 11.407468 11.828200 18 O 8.081625 12.144211 9.453207 14.701904 15.498046 19 N 5.047988 9.000058 7.114778 11.786402 12.130843 20 N 6.206128 10.566628 7.867981 12.938777 13.572235 21 C 1.453024 5.982453 3.725183 7.788902 8.174526 22 C 4.290605 7.979781 6.588250 10.831038 10.962792 23 C 2.420279 6.347001 4.889848 8.708878 8.803603 24 C 4.786985 8.503019 7.229624 11.046119 10.915739 25 C 3.797626 7.723497 6.220550 9.832385 9.726243 26 C 5.166028 9.553277 7.093899 11.940494 12.412803 27 C 7.078795 11.133315 8.631320 13.778474 14.462394 28 C 5.967213 9.534727 7.849872 12.598859 13.008356 29 C 6.898000 10.555452 8.563943 13.542605 14.109490 30 H 5.693037 0.990562 5.015313 3.784278 4.094041 31 H 3.318542 3.821210 0.987241 4.567814 6.194125 32 H 7.947045 4.792557 7.463402 3.283683 0.972648 33 H 6.164143 3.800018 4.533454 0.986260 3.299951 34 H 5.426673 8.297623 7.873040 10.823417 10.270989 35 H 5.138317 8.574683 7.414615 10.187237 9.703256 36 H 6.572008 11.090574 8.096002 13.194204 13.901679 37 H 2.093930 6.115929 4.022909 7.437138 7.660103 38 H 2.065012 6.806195 3.945539 8.457193 9.040256 39 H 4.864754 7.985937 7.105027 11.147675 11.183409 40 H 2.619886 5.678539 5.000507 8.247073 8.128165 41 H 5.632938 9.558379 8.028613 11.978551 11.869906 42 H 4.023434 8.324461 6.290581 10.117173 10.158056 43 H 6.128321 9.232560 8.033266 12.544139 12.847379 44 H 7.723087 11.093962 9.282773 14.243763 14.837227 11 12 13 14 15 11 O 0.000000 12 O 2.637342 0.000000 13 O 3.208064 3.549695 0.000000 14 O 9.455210 8.183225 7.197820 0.000000 15 O 7.225099 5.317520 5.281608 3.706302 0.000000 16 O 10.731144 9.582775 9.296681 3.584588 6.247999 17 O 4.333119 4.283744 3.031598 9.195412 6.454380 18 O 7.487390 8.546519 6.079060 12.063238 10.203325 19 N 3.585921 4.790827 2.353237 9.384242 7.343778 20 N 5.637990 6.342575 4.185859 10.457073 8.215223 21 C 4.572425 3.251249 2.404572 5.750007 3.027901 22 C 2.388366 3.621490 1.416097 8.588713 6.553281 23 C 3.108697 2.414104 1.428815 6.694333 4.321089 24 C 1.414811 2.468630 2.396203 9.090284 6.606271 25 C 2.428003 1.427604 2.374038 8.028979 5.223141 26 C 4.387834 4.981286 2.979519 9.565566 7.187261 27 C 6.301587 7.412315 4.911353 11.179430 9.278668 28 C 4.418631 6.023628 3.312116 10.076656 8.417728 29 C 5.680085 7.191102 4.460166 10.928514 9.307771 30 H 9.311953 8.504579 7.705757 2.999548 5.611675 31 H 8.717546 7.505813 6.068124 1.923423 2.987620 32 H 11.001326 9.455653 10.138835 5.218298 6.576713 33 H 10.910735 9.350343 8.936327 2.025847 4.661827 34 H 0.977127 1.974976 3.619536 9.235857 6.877613 35 H 3.163476 0.969506 4.297721 8.869484 5.765066 36 H 6.332536 6.732595 4.863384 10.759908 8.349808 37 H 4.914371 3.009670 3.348001 5.742607 2.525970 38 H 4.986391 3.823449 2.585483 6.308254 3.524613 39 H 2.337218 4.177627 2.067412 8.906959 7.218195 40 H 3.083535 2.450666 2.080073 6.383181 4.360691 41 H 2.078698 3.067130 3.235301 10.022377 7.349668 42 H 3.317194 2.090930 2.880358 8.305526 5.212367 43 H 4.236337 6.139465 3.436064 10.051559 8.655779 44 H 6.435213 8.131682 5.315424 11.578450 10.199476 16 17 18 19 20 16 O 0.000000 17 O 11.730684 0.000000 18 O 14.825310 4.569262 0.000000 19 N 11.616464 2.307645 4.061649 0.000000 20 N 13.140841 2.283996 2.286796 2.334979 0.000000 21 C 8.132227 3.671677 7.562777 4.357484 5.469933 22 C 10.520985 2.797709 5.527369 1.468804 3.693037 23 C 8.644084 3.389908 7.209412 3.475145 5.120182 24 C 10.817958 2.922792 6.421148 2.563986 4.403527 25 C 9.855503 2.948318 7.166807 3.462931 4.959657 26 C 12.076700 1.223355 3.591167 1.400241 1.378773 27 C 13.815480 3.619248 1.218545 2.846275 1.414270 28 C 12.257797 3.549196 3.576604 1.383288 2.675449 29 C 13.305254 4.070313 2.396159 2.408733 2.385852 30 H 1.978325 10.323972 13.131744 9.965241 11.553887 31 H 5.449280 7.719401 10.393005 8.059768 8.846796 32 H 2.664198 12.310645 15.969273 12.485898 14.047804 33 H 3.013212 10.801904 13.937688 11.176720 12.238710 34 H 10.349543 4.742213 8.285691 4.365624 6.320493 35 H 10.299921 4.415712 8.777540 5.241022 6.549128 36 H 13.586274 2.470914 2.482141 3.241415 1.014312 37 H 7.958067 4.265814 8.441579 5.228621 6.273113 38 H 8.982602 2.980294 6.797386 4.042191 4.714428 39 H 10.576612 3.842187 5.922207 2.053075 4.387080 40 H 7.927100 4.446756 8.107874 4.231289 6.093255 41 H 11.857411 2.679106 6.023859 2.634655 4.040433 42 H 10.402761 2.333309 6.838015 3.585057 4.560601 43 H 11.975768 4.385427 4.508727 2.081857 3.757245 44 H 13.886116 5.151871 2.704665 3.389665 3.376669 21 22 23 24 25 21 C 0.000000 22 C 3.576617 0.000000 23 C 1.513181 2.346326 0.000000 24 C 3.724680 1.546411 2.414208 0.000000 25 C 2.531348 2.434565 1.537786 1.549457 0.000000 26 C 4.301000 2.474621 3.804300 3.091401 3.590551 27 C 6.526656 4.311642 6.061755 5.248114 6.034196 28 C 5.509687 2.466933 4.613834 3.697087 4.757006 29 C 6.471918 3.730874 5.760958 4.869870 5.869064 30 H 6.890148 8.913998 7.255026 9.386209 8.588746 31 H 4.592584 7.483720 5.728045 8.103532 7.066954 32 H 8.681622 11.259095 9.170528 11.189240 10.073128 33 H 7.245379 10.302695 8.234652 10.616894 9.424975 34 H 4.479885 3.098792 3.114879 1.921146 2.308572 35 H 3.853164 4.237885 3.211504 2.912177 1.962675 36 H 5.774437 4.492487 5.630213 5.022969 5.382825 37 H 1.093324 4.372262 2.149996 4.173656 2.729415 38 H 1.092910 3.627962 2.146718 3.887720 2.835397 39 H 4.364627 1.094288 3.024402 2.144169 3.232452 40 H 2.150969 2.905005 1.098904 2.892008 2.159968 41 H 4.460214 2.203332 3.335122 1.096589 2.214849 42 H 2.605675 2.961225 2.181016 2.180552 1.090646 43 H 5.802551 2.579562 4.746458 3.848035 5.006169 44 H 7.411491 4.591786 6.668420 5.771790 6.843767 26 27 28 29 30 26 C 0.000000 27 C 2.518501 0.000000 28 C 2.418960 2.429910 0.000000 29 C 2.847027 1.455156 1.349354 0.000000 30 H 10.529573 12.119944 10.493797 11.524911 0.000000 31 H 8.075325 9.583764 8.762984 9.484584 4.504212 32 H 12.856695 14.902510 13.326294 14.469488 4.190814 33 H 11.298532 13.049744 11.957478 12.845575 3.639007 34 H 5.011523 7.104342 5.310411 6.569472 9.064423 35 H 5.241765 7.695470 6.519679 7.608153 9.322619 36 H 2.028668 2.072138 3.689687 3.306297 12.075258 37 H 5.079555 7.421179 6.454879 7.431636 6.944479 38 H 3.679325 5.844599 5.213479 6.000568 7.732733 39 H 3.338630 4.714423 2.465045 3.814051 8.890846 40 H 4.776581 6.932321 5.224663 6.461202 6.539571 41 H 2.864373 4.925390 3.744000 4.728305 10.448957 42 H 3.276804 5.793854 4.961419 5.896372 9.202669 43 H 3.360043 3.432265 1.084557 2.131205 10.161243 44 H 3.928579 2.187295 2.125643 1.081611 12.047456 31 32 33 34 35 31 H 0.000000 32 H 6.905288 0.000000 33 H 3.670575 4.104825 0.000000 34 H 8.620214 10.408227 10.553921 0.000000 35 H 8.154482 10.001435 9.941043 2.489311 0.000000 36 H 9.073747 14.428854 12.480858 6.931377 6.829584 37 H 4.773267 8.191062 6.985360 4.609647 3.469451 38 H 4.887873 9.604073 7.841369 5.021106 4.262793 39 H 7.945072 11.397975 10.646750 3.176350 4.866406 40 H 5.718370 8.406945 7.855012 2.927836 3.390896 41 H 8.935966 12.166798 11.536929 2.574075 3.190331 42 H 7.175021 10.586057 9.669402 3.240782 2.191658 43 H 8.894347 13.093808 11.938537 5.162813 6.731500 44 H 10.169497 15.167930 13.534558 7.362809 8.581894 36 37 38 39 40 36 H 0.000000 37 H 6.483933 0.000000 38 H 4.894340 1.791715 0.000000 39 H 5.284759 5.160162 4.561376 0.000000 40 H 6.667268 2.534410 3.053280 3.243164 0.000000 41 H 4.570712 4.853487 4.412391 2.820471 3.936447 42 H 4.794404 2.711702 2.529644 3.934024 3.035101 43 H 4.770983 6.749431 5.696026 2.104584 5.142711 44 H 4.219645 8.400415 6.980148 4.475697 7.286033 41 42 43 44 41 H 0.000000 42 H 2.393393 0.000000 43 H 4.077814 5.423232 0.000000 44 H 5.655201 6.936655 2.487952 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.805678 -0.668303 0.598513 2 15 0 -1.407814 -0.806432 -0.988858 3 15 0 -6.372093 0.287245 0.247349 4 8 0 -2.314951 -0.210776 0.314396 5 8 0 -4.751064 0.547119 0.050410 6 8 0 0.055674 -0.562504 -0.434510 7 8 0 -3.915358 -0.593433 2.177377 8 8 0 -1.572633 -2.380237 -0.824626 9 8 0 -6.716191 -0.808078 -0.846987 10 8 0 -7.050117 1.589465 -0.363572 11 8 0 3.550360 3.332688 1.148287 12 8 0 1.928028 3.414533 -0.929431 13 8 0 2.597836 0.309326 0.654672 14 8 0 -4.198292 -1.944166 -0.082245 15 8 0 -1.787142 -0.152231 -2.252959 16 8 0 -6.636600 0.001512 1.683615 17 8 0 4.626110 0.154114 -1.593128 18 8 0 7.841789 -2.689230 -0.026937 19 7 0 4.937277 0.057548 0.691402 20 7 0 6.214466 -1.257120 -0.755167 21 6 0 0.986977 0.308960 -1.130574 22 6 0 3.814874 0.966645 0.958120 23 6 0 1.739042 1.147874 -0.120456 24 6 0 3.826614 2.316407 0.203540 25 6 0 2.648056 2.189238 -0.794281 26 6 0 5.212277 -0.318652 -0.629023 27 6 0 6.975720 -1.881526 0.260101 28 6 0 5.609474 -0.530612 1.747671 29 6 0 6.589451 -1.445289 1.593508 30 1 0 -4.861660 -0.449129 2.432133 31 1 0 -2.526083 -2.624059 -0.746339 32 1 0 -7.361023 2.184952 0.339832 33 1 0 -6.021301 -1.507953 -0.850625 34 1 0 2.895270 3.916068 0.717820 35 1 0 2.281009 3.894269 -1.694415 36 1 0 6.430064 -1.530524 -1.707845 37 1 0 0.442526 0.954862 -1.824650 38 1 0 1.686142 -0.326787 -1.679615 39 1 0 3.867309 1.190651 2.027951 40 1 0 1.027757 1.668521 0.535738 41 1 0 4.785069 2.494351 -0.298664 42 1 0 3.008945 1.828009 -1.758014 43 1 0 5.292012 -0.191341 2.727660 44 1 0 7.101042 -1.875602 2.443795 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3225287 0.0470250 0.0448286 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3643.9241653916 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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. EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2614.17369507 A.U. after 11 cycles Convg = 0.7372D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001384279 RMS 0.000185177 Step number 48 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.21D+00 RLast= 1.49D-01 DXMaxT set to 4.48D-01 Eigenvalues --- 0.00010 0.00192 0.00366 0.00380 0.00474 Eigenvalues --- 0.00561 0.01044 0.01159 0.01405 0.01748 Eigenvalues --- 0.02256 0.02458 0.02584 0.02621 0.02663 Eigenvalues --- 0.02696 0.02836 0.02980 0.03324 0.03555 Eigenvalues --- 0.03614 0.04354 0.04602 0.04741 0.04965 Eigenvalues --- 0.05224 0.05402 0.05509 0.05597 0.05646 Eigenvalues --- 0.05772 0.05828 0.06150 0.06522 0.06608 Eigenvalues --- 0.07066 0.07587 0.08014 0.08687 0.10758 Eigenvalues --- 0.11724 0.13240 0.13886 0.14535 0.14672 Eigenvalues --- 0.14959 0.15204 0.15436 0.15596 0.15771 Eigenvalues --- 0.15946 0.15980 0.15995 0.16092 0.16155 Eigenvalues --- 0.16507 0.16712 0.16921 0.17535 0.17823 Eigenvalues --- 0.18201 0.18318 0.18881 0.20576 0.21419 Eigenvalues --- 0.21881 0.21906 0.22096 0.22411 0.22707 Eigenvalues --- 0.23028 0.23521 0.24050 0.24185 0.24735 Eigenvalues --- 0.25016 0.25278 0.26157 0.27741 0.28244 Eigenvalues --- 0.31234 0.33163 0.33733 0.33911 0.33983 Eigenvalues --- 0.34308 0.34482 0.35294 0.36530 0.36732 Eigenvalues --- 0.38703 0.40187 0.41857 0.43273 0.45480 Eigenvalues --- 0.46596 0.48493 0.49098 0.50627 0.51310 Eigenvalues --- 0.51402 0.52142 0.53612 0.55542 0.56967 Eigenvalues --- 0.61026 0.61781 0.62629 0.65852 0.75776 Eigenvalues --- 0.76796 0.77780 0.78006 0.83032 0.91436 Eigenvalues --- 0.93658 0.94138 0.95294 0.96873 0.98203 Eigenvalues --- 0.98811 0.99611 0.99991 1.00853 1.02947 Eigenvalues --- 1.074741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: -0.41794 1.53592 1.29731 -0.77715 -1.45887 DIIS coeff's: 0.83685 -0.40208 -0.02356 0.40952 Cosine: 0.637 > 0.500 Length: 0.641 GDIIS step was calculated using 9 of the last 48 vectors. Iteration 1 RMS(Cart)= 0.01367541 RMS(Int)= 0.00004383 Iteration 2 RMS(Cart)= 0.00007103 RMS(Int)= 0.00000506 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000506 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99527 0.00001 0.00017 0.00101 0.00117 2.99645 R2 3.08866 -0.00015 0.00064 0.00024 0.00088 3.08954 R3 2.99416 0.00027 -0.00029 -0.00034 -0.00063 2.99352 R4 2.83169 0.00008 -0.00049 -0.00017 -0.00065 2.83104 R5 3.20484 -0.00074 -0.00215 0.00052 -0.00162 3.20322 R6 2.99305 0.00043 0.00038 -0.00033 0.00005 2.99311 R7 3.00639 0.00025 0.00007 0.00019 0.00025 3.00664 R8 2.78362 -0.00023 0.00003 0.00026 0.00029 2.78391 R9 3.12466 0.00087 -0.00106 -0.00029 -0.00135 3.12331 R10 2.99729 -0.00003 0.00041 -0.00048 -0.00007 2.99722 R11 3.00503 0.00015 -0.00020 -0.00020 -0.00040 3.00463 R12 2.81212 -0.00027 0.00017 0.00008 0.00025 2.81237 R13 2.74582 -0.00016 -0.00018 -0.00006 -0.00024 2.74558 R14 1.87189 -0.00033 -0.00020 0.00061 0.00041 1.87230 R15 1.86561 -0.00032 -0.00060 0.00124 0.00064 1.86625 R16 1.86376 0.00022 -0.00010 -0.00088 -0.00098 1.86278 R17 1.83804 -0.00018 0.00008 -0.00004 0.00004 1.83808 R18 2.67361 -0.00005 -0.00008 0.00015 0.00007 2.67368 R19 1.84650 -0.00009 0.00004 0.00009 0.00012 1.84663 R20 2.69778 0.00011 -0.00084 0.00097 0.00013 2.69791 R21 1.83210 -0.00003 0.00003 -0.00004 -0.00001 1.83209 R22 2.67604 -0.00005 0.00107 -0.00094 0.00012 2.67616 R23 2.70007 -0.00005 -0.00037 0.00057 0.00020 2.70027 R24 2.31181 0.00014 -0.00047 0.00042 -0.00004 2.31176 R25 2.30272 -0.00003 0.00003 -0.00002 0.00002 2.30274 R26 2.77564 0.00007 -0.00169 0.00163 -0.00006 2.77557 R27 2.64607 -0.00024 0.00101 -0.00092 0.00009 2.64616 R28 2.61404 0.00002 0.00019 -0.00022 -0.00003 2.61401 R29 2.60550 0.00002 0.00019 -0.00023 -0.00004 2.60546 R30 2.67258 0.00010 -0.00033 0.00030 -0.00003 2.67256 R31 1.91677 -0.00004 0.00004 -0.00003 0.00001 1.91678 R32 2.85950 0.00010 -0.00045 0.00014 -0.00031 2.85919 R33 2.06608 0.00002 0.00008 -0.00005 0.00002 2.06611 R34 2.06530 0.00001 0.00015 -0.00006 0.00009 2.06539 R35 2.92229 -0.00000 0.00043 -0.00043 -0.00001 2.92228 R36 2.06791 -0.00000 0.00019 -0.00013 0.00006 2.06797 R37 2.90599 -0.00001 -0.00041 0.00003 -0.00037 2.90562 R38 2.07663 0.00002 0.00020 -0.00019 0.00002 2.07665 R39 2.92805 -0.00014 -0.00025 0.00035 0.00011 2.92816 R40 2.07225 0.00003 -0.00018 0.00003 -0.00015 2.07211 R41 2.06102 0.00000 0.00018 -0.00021 -0.00002 2.06100 R42 2.74985 -0.00010 0.00022 -0.00019 0.00002 2.74987 R43 2.54991 -0.00002 -0.00013 0.00014 0.00001 2.54992 R44 2.04952 -0.00004 0.00002 -0.00000 0.00002 2.04954 R45 2.04395 -0.00001 0.00001 -0.00001 -0.00001 2.04394 A1 1.84340 -0.00002 -0.00167 0.00045 -0.00123 1.84217 A2 1.80296 -0.00015 -0.00120 0.00079 -0.00041 1.80255 A3 1.99409 -0.00003 0.00025 -0.00023 0.00002 1.99410 A4 1.83277 -0.00031 0.00044 -0.00085 -0.00041 1.83236 A5 1.90632 0.00039 0.00121 -0.00003 0.00118 1.90749 A6 2.06553 0.00006 0.00065 -0.00009 0.00056 2.06609 A7 1.74283 -0.00020 -0.00211 0.00200 -0.00012 1.74272 A8 1.78514 0.00008 0.00005 0.00043 0.00048 1.78562 A9 1.94522 0.00002 0.00250 -0.00196 0.00054 1.94576 A10 1.78437 -0.00018 0.00258 -0.00217 0.00041 1.78477 A11 2.05998 0.00012 -0.00107 0.00047 -0.00060 2.05938 A12 2.09584 0.00010 -0.00193 0.00139 -0.00054 2.09530 A13 1.81218 0.00088 0.00025 0.00096 0.00121 1.81339 A14 1.81681 -0.00041 0.00092 -0.00113 -0.00020 1.81661 A15 1.89588 -0.00021 0.00106 -0.00043 0.00063 1.89652 A16 1.78027 -0.00025 -0.00252 0.00134 -0.00118 1.77909 A17 2.08835 -0.00005 0.00002 -0.00102 -0.00100 2.08736 A18 2.04008 0.00008 0.00034 0.00033 0.00067 2.04075 A19 2.14056 0.00056 0.00131 -0.00088 0.00043 2.14099 A20 1.99351 0.00138 0.00241 -0.00058 0.00183 1.99535 A21 2.11406 -0.00012 -0.00176 0.00175 -0.00001 2.11406 A22 1.90635 -0.00004 -0.00043 -0.00008 -0.00051 1.90584 A23 1.93110 0.00004 -0.00042 0.00002 -0.00041 1.93069 A24 1.91744 0.00011 0.00101 0.00136 0.00237 1.91981 A25 1.93887 -0.00001 -0.00010 0.00076 0.00066 1.93953 A26 1.83961 -0.00000 0.00023 -0.00073 -0.00050 1.83912 A27 1.89207 -0.00005 0.00017 -0.00014 0.00002 1.89209 A28 1.93949 -0.00002 -0.00178 0.00107 -0.00070 1.93879 A29 2.08014 -0.00006 0.00001 -0.00001 -0.00003 2.08011 A30 2.08960 -0.00001 -0.00018 -0.00006 -0.00028 2.08933 A31 2.10644 0.00007 -0.00012 -0.00001 -0.00014 2.10630 A32 2.24732 -0.00004 0.00019 -0.00016 0.00005 2.24736 A33 2.00854 0.00003 -0.00021 0.00012 -0.00007 2.00847 A34 2.02733 0.00001 -0.00004 0.00005 0.00003 2.02735 A35 1.90845 0.00004 -0.00181 0.00221 0.00039 1.90885 A36 1.91692 -0.00007 -0.00036 0.00056 0.00019 1.91711 A37 1.87738 -0.00003 0.00235 -0.00251 -0.00016 1.87722 A38 1.92171 -0.00004 -0.00039 0.00035 -0.00005 1.92166 A39 1.91761 0.00010 0.00085 -0.00103 -0.00017 1.91743 A40 1.92123 -0.00000 -0.00058 0.00038 -0.00020 1.92103 A41 1.90767 0.00001 -0.00072 0.00010 -0.00061 1.90706 A42 1.88295 -0.00001 -0.00031 0.00031 -0.00000 1.88295 A43 1.92378 -0.00001 0.00027 0.00028 0.00055 1.92433 A44 2.03289 -0.00002 0.00071 -0.00055 0.00016 2.03304 A45 1.84171 -0.00001 0.00080 -0.00071 0.00009 1.84180 A46 1.87341 0.00003 -0.00073 0.00060 -0.00012 1.87328 A47 1.91293 0.00005 0.00021 -0.00057 -0.00036 1.91257 A48 1.85443 0.00004 -0.00174 0.00103 -0.00070 1.85373 A49 1.92107 -0.00005 0.00098 -0.00057 0.00042 1.92149 A50 1.95705 -0.00002 0.00120 -0.00107 0.00012 1.95717 A51 1.91727 -0.00001 -0.00075 0.00109 0.00034 1.91762 A52 1.90014 -0.00001 0.00010 0.00006 0.00017 1.90030 A53 1.87513 -0.00007 0.00013 -0.00002 0.00011 1.87524 A54 1.91820 0.00001 -0.00006 -0.00022 -0.00028 1.91792 A55 1.93897 0.00000 0.00033 -0.00022 0.00011 1.93908 A56 1.80989 0.00003 -0.00067 0.00044 -0.00023 1.80966 A57 1.95168 0.00003 0.00014 0.00001 0.00015 1.95183 A58 1.96406 -0.00002 0.00008 0.00004 0.00011 1.96418 A59 1.90135 0.00002 0.00044 -0.00012 0.00031 1.90166 A60 1.95428 -0.00002 0.00062 -0.00070 -0.00009 1.95419 A61 1.94712 -0.00001 0.00124 -0.00115 0.00009 1.94722 A62 1.79571 -0.00002 -0.00111 0.00073 -0.00036 1.79534 A63 1.93746 0.00001 -0.00065 0.00071 0.00007 1.93752 A64 1.92254 0.00001 -0.00073 0.00070 -0.00004 1.92250 A65 2.14746 0.00001 0.00007 -0.00008 -0.00001 2.14745 A66 2.14030 -0.00000 0.00024 -0.00025 -0.00001 2.14029 A67 1.99533 -0.00000 -0.00033 0.00033 0.00001 1.99534 A68 2.10147 0.00000 0.00008 -0.00009 -0.00000 2.10147 A69 2.21834 -0.00000 -0.00021 0.00023 0.00002 2.21836 A70 1.96337 0.00000 0.00013 -0.00014 -0.00002 1.96336 A71 2.15784 -0.00003 0.00008 0.00003 0.00011 2.15795 A72 1.99843 -0.00000 -0.00014 0.00021 0.00007 1.99850 A73 2.12688 0.00003 0.00006 -0.00024 -0.00019 2.12670 A74 2.09519 -0.00000 -0.00004 -0.00002 -0.00005 2.09514 A75 2.06637 0.00002 -0.00024 0.00026 0.00002 2.06639 A76 2.12161 -0.00002 0.00028 -0.00024 0.00004 2.12165 D1 -1.77902 -0.00030 0.00692 -0.00583 0.00109 -1.77793 D2 2.58388 0.00011 0.00749 -0.00536 0.00213 2.58600 D3 0.31645 0.00016 0.00742 -0.00570 0.00172 0.31817 D4 -3.13984 0.00046 0.00528 0.00004 0.00532 -3.13452 D5 -1.24088 0.00016 0.00349 0.00075 0.00424 -1.23664 D6 0.99117 0.00028 0.00531 0.00006 0.00537 0.99654 D7 2.68997 0.00020 0.00376 -0.00127 0.00250 2.69246 D8 0.76178 0.00039 0.00589 -0.00175 0.00414 0.76593 D9 -1.36996 0.00008 0.00352 -0.00096 0.00256 -1.36740 D10 -2.72427 0.00007 -0.00440 0.00419 -0.00021 -2.72448 D11 -0.89254 -0.00015 -0.00226 0.00256 0.00030 -0.89223 D12 1.36850 0.00004 -0.00309 0.00339 0.00030 1.36880 D13 -2.08092 0.00005 -0.02557 0.02040 -0.00518 -2.08610 D14 2.36990 0.00006 -0.02566 0.01991 -0.00575 2.36415 D15 0.02859 -0.00001 -0.02454 0.01965 -0.00489 0.02369 D16 0.90365 0.00011 -0.00297 -0.00104 -0.00401 0.89964 D17 2.70291 -0.00013 -0.00448 0.00060 -0.00388 2.69902 D18 -1.25993 -0.00005 -0.00507 0.00028 -0.00478 -1.26471 D19 -1.27900 -0.00035 -0.01309 0.00237 -0.01072 -1.28973 D20 -3.13633 -0.00024 -0.01076 0.00098 -0.00978 3.13708 D21 0.96138 0.00002 -0.01229 0.00149 -0.01080 0.95059 D22 0.76175 0.00051 0.01302 -0.00228 0.01075 0.77249 D23 2.64643 0.00026 0.01327 -0.00276 0.01051 2.65694 D24 -1.35433 0.00010 0.01141 -0.00185 0.00956 -1.34477 D25 -1.81142 0.00048 0.00672 -0.00894 -0.00222 -1.81364 D26 2.59065 -0.00026 0.00700 -0.01007 -0.00307 2.58759 D27 0.27899 -0.00003 0.00893 -0.01011 -0.00118 0.27781 D28 2.42120 -0.00029 0.04318 -0.04393 -0.00074 2.42046 D29 0.31065 -0.00022 0.04506 -0.04610 -0.00105 0.30961 D30 -1.78024 -0.00017 0.04457 -0.04538 -0.00082 -1.78106 D31 -2.35776 -0.00003 -0.00813 0.00663 -0.00150 -2.35926 D32 -0.39962 -0.00002 -0.00888 0.00704 -0.00184 -0.40147 D33 1.78562 -0.00003 -0.00859 0.00676 -0.00182 1.78380 D34 -2.65561 0.00004 -0.00068 0.00437 0.00370 -2.65192 D35 1.65322 0.00006 0.00007 0.00394 0.00401 1.65722 D36 -0.51065 0.00006 -0.00036 0.00442 0.00406 -0.50660 D37 -2.32830 0.00004 -0.01158 0.00708 -0.00451 -2.33281 D38 -0.10223 0.00002 -0.01139 0.00667 -0.00473 -0.10695 D39 1.93826 0.00005 -0.01229 0.00772 -0.00458 1.93368 D40 2.50501 -0.00002 0.01441 -0.00946 0.00495 2.50997 D41 0.38695 -0.00004 0.01390 -0.00847 0.00543 0.39238 D42 -1.66766 -0.00003 0.01424 -0.00883 0.00541 -1.66224 D43 1.17306 -0.00004 0.00329 -0.00135 0.00194 1.17500 D44 -0.96576 -0.00003 0.00377 -0.00144 0.00233 -0.96343 D45 -3.04162 -0.00006 0.00369 -0.00136 0.00233 -3.03929 D46 -1.84255 -0.00007 0.00652 -0.00068 0.00584 -1.83672 D47 2.30182 -0.00006 0.00700 -0.00077 0.00623 2.30805 D48 0.22596 -0.00009 0.00692 -0.00069 0.00622 0.23218 D49 0.10185 -0.00005 0.00180 0.00069 0.00248 0.10434 D50 -3.05379 -0.00006 0.00110 0.00114 0.00224 -3.05155 D51 3.11622 -0.00002 -0.00147 0.00001 -0.00146 3.11475 D52 -0.03943 -0.00004 -0.00217 0.00046 -0.00171 -0.04114 D53 3.06018 0.00002 -0.00126 -0.00169 -0.00296 3.05722 D54 -0.08999 0.00003 -0.00198 -0.00143 -0.00341 -0.09340 D55 0.04650 -0.00000 0.00200 -0.00101 0.00099 0.04750 D56 -3.10367 0.00000 0.00129 -0.00075 0.00053 -3.10313 D57 3.13698 0.00007 0.00102 0.00074 0.00176 3.13874 D58 0.00937 0.00009 0.00172 0.00028 0.00201 0.01138 D59 -0.00289 -0.00000 -0.00015 -0.00116 -0.00132 -0.00421 D60 -3.13050 0.00001 0.00055 -0.00162 -0.00107 -3.13157 D61 -3.12942 -0.00008 0.00048 -0.00219 -0.00171 -3.13113 D62 0.01511 -0.00009 -0.00083 -0.00049 -0.00132 0.01380 D63 0.01044 -0.00000 0.00167 -0.00027 0.00139 0.01183 D64 -3.12822 -0.00001 0.00036 0.00143 0.00179 -3.12643 D65 1.18099 0.00001 0.00763 -0.01060 -0.00298 1.17801 D66 -3.04717 0.00008 0.00634 -0.01035 -0.00401 -3.05119 D67 -0.93183 0.00005 0.00675 -0.01023 -0.00348 -0.93531 D68 -2.99457 -0.00007 0.00577 -0.00829 -0.00253 -2.99710 D69 -0.93954 -0.00001 0.00447 -0.00804 -0.00356 -0.94310 D70 1.17580 -0.00004 0.00488 -0.00792 -0.00303 1.17277 D71 -0.87572 -0.00004 0.00535 -0.00826 -0.00292 -0.87863 D72 1.17931 0.00003 0.00405 -0.00801 -0.00395 1.17536 D73 -2.98853 -0.00000 0.00446 -0.00788 -0.00342 -2.99195 D74 1.81177 -0.00001 0.00388 -0.00214 0.00173 1.81350 D75 -0.21894 -0.00001 0.00420 -0.00209 0.00211 -0.21683 D76 -2.33950 -0.00003 0.00445 -0.00242 0.00204 -2.33746 D77 -2.31976 -0.00001 0.00319 -0.00215 0.00104 -2.31873 D78 1.93272 -0.00001 0.00351 -0.00210 0.00141 1.93413 D79 -0.18784 -0.00003 0.00376 -0.00242 0.00134 -0.18650 D80 -0.26116 -0.00000 0.00412 -0.00296 0.00116 -0.26000 D81 -2.29186 -0.00001 0.00444 -0.00291 0.00153 -2.29033 D82 1.87077 -0.00002 0.00469 -0.00323 0.00146 1.87223 D83 -2.57751 0.00005 -0.01098 0.00729 -0.00368 -2.58119 D84 -0.50116 0.00003 -0.01064 0.00681 -0.00384 -0.50500 D85 1.55493 0.00004 -0.01241 0.00835 -0.00406 1.55087 D86 1.61612 -0.00003 -0.01080 0.00794 -0.00287 1.61325 D87 -2.59071 -0.00004 -0.01047 0.00745 -0.00302 -2.59373 D88 -0.53462 -0.00003 -0.01224 0.00900 -0.00324 -0.53786 D89 -0.50906 0.00001 -0.01072 0.00722 -0.00349 -0.51255 D90 1.56729 -0.00001 -0.01039 0.00674 -0.00365 1.56365 D91 -2.65980 -0.00000 -0.01215 0.00828 -0.00387 -2.66367 D92 0.46554 0.00004 0.00419 -0.00290 0.00129 0.46683 D93 -1.57351 0.00003 0.00402 -0.00285 0.00117 -1.57234 D94 2.64310 0.00003 0.00570 -0.00439 0.00131 2.64441 D95 2.46570 -0.00002 0.00397 -0.00279 0.00118 2.46687 D96 0.42664 -0.00002 0.00380 -0.00274 0.00106 0.42770 D97 -1.63993 -0.00003 0.00548 -0.00428 0.00120 -1.63873 D98 -1.70525 0.00004 0.00375 -0.00247 0.00127 -1.70397 D99 2.53889 0.00003 0.00358 -0.00242 0.00116 2.54004 D100 0.47231 0.00003 0.00526 -0.00396 0.00130 0.47361 D101 3.13433 0.00003 -0.00104 0.00180 0.00075 3.13508 D102 -0.01358 0.00002 -0.00149 0.00244 0.00095 -0.01262 D103 -0.01045 0.00004 0.00036 -0.00004 0.00032 -0.01012 D104 3.12484 0.00003 -0.00008 0.00060 0.00052 3.12536 D105 -0.01904 0.00000 -0.00101 0.00077 -0.00025 -0.01929 D106 3.12907 0.00001 -0.00055 0.00010 -0.00046 3.12861 D107 3.13174 -0.00000 -0.00025 0.00049 0.00024 3.13198 D108 -0.00333 0.00000 0.00021 -0.00018 0.00003 -0.00330 Item Value Threshold Converged? Maximum Force 0.001384 0.002500 YES RMS Force 0.000185 0.001667 YES Maximum Displacement 0.073250 0.010000 NO RMS Displacement 0.013693 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.879108 0.000000 3 P 2.762380 5.232880 0.000000 4 O 1.585651 1.695070 4.088375 0.000000 5 O 1.634913 3.752119 1.652784 2.564571 0.000000 6 O 3.998651 1.583884 6.519566 2.510090 4.955505 7 O 1.584105 4.044305 3.244320 2.485463 2.553772 8 O 3.153797 1.591046 5.598726 2.560185 4.408279 9 O 3.262896 5.321873 1.586061 4.600357 2.550829 10 O 4.068644 6.163161 1.589983 5.109229 2.557092 11 O 8.392915 6.800789 10.413688 6.903275 8.822772 12 O 7.214159 5.381556 8.955835 5.727689 7.344504 13 O 6.475447 4.469202 8.974680 4.948817 7.373375 14 O 1.498122 3.147865 3.139073 2.590419 2.556496 15 O 3.532430 1.473184 5.242870 2.621574 3.817049 16 O 3.101530 5.924523 1.488240 4.535174 2.553574 17 O 8.761727 6.152571 11.165274 7.218259 9.540879 18 O 11.826583 9.486886 14.516647 10.450971 12.994290 19 N 8.769632 6.621249 11.315704 7.263352 9.717872 20 N 10.127193 7.644372 12.722359 8.659166 11.143478 21 C 5.190019 2.645513 7.488672 3.643265 5.864171 22 C 7.798954 5.847443 10.228223 6.271365 8.619190 23 C 5.881540 3.804577 8.164980 4.299760 6.520715 24 C 8.206729 6.210354 10.397877 6.643432 8.760294 25 C 7.200429 5.046774 9.281753 5.628588 7.631709 26 C 9.110261 6.654346 11.637286 7.589415 10.027733 27 C 10.844837 8.543067 13.515267 9.431571 11.970138 28 C 9.472359 7.531374 12.087887 8.046931 10.540326 29 C 10.455618 8.422195 13.130147 9.066212 11.602665 30 H 2.126771 4.874228 2.753827 3.321172 2.584732 31 H 2.694896 2.147901 4.929081 2.642732 3.953496 32 H 4.565012 6.793338 2.142189 5.582500 3.095343 33 H 2.795598 4.690123 2.134617 4.115793 2.585867 34 H 8.125367 6.611596 9.962983 6.662781 8.384214 35 H 7.956241 6.016410 9.583814 6.491039 7.992615 36 H 10.529842 7.911883 13.084228 9.074813 11.513153 37 H 5.157479 2.687757 7.157789 3.683653 5.540348 38 H 5.956250 3.206394 8.310368 4.472564 6.723512 39 H 8.015771 6.392164 10.419807 6.558892 8.855177 40 H 5.374567 3.793310 7.533024 3.845719 5.907779 41 H 9.201157 7.052196 11.387759 7.624773 9.741803 42 H 7.637688 5.202061 9.724301 6.072341 8.078922 43 H 9.337548 7.676932 11.913243 7.963984 10.400977 44 H 11.105950 9.227947 13.799192 9.777674 12.311600 6 7 8 9 10 6 O 0.000000 7 O 4.752738 0.000000 8 O 2.471915 4.208176 0.000000 9 O 6.799882 4.135539 5.395008 0.000000 10 O 7.423066 4.581940 6.785543 2.467108 0.000000 11 O 5.465652 8.500052 7.922813 11.251242 10.835704 12 O 4.424489 7.751324 6.771149 9.631299 9.182554 13 O 2.897958 6.746107 5.177546 9.507125 9.776513 14 O 4.487027 2.647578 2.763899 2.885115 4.558122 15 O 2.620953 4.934730 2.655050 5.176741 5.860585 16 O 7.038266 2.823402 6.130623 2.657452 2.624119 17 O 4.779355 9.373787 6.749399 11.431961 11.841295 18 O 8.078769 12.125350 9.447369 14.710049 15.491107 19 N 5.048189 8.992287 7.115097 11.795099 12.122704 20 N 6.209010 10.559818 7.869345 12.954951 13.574393 21 C 1.452898 5.984326 3.723469 7.799081 8.174514 22 C 4.289150 7.974696 6.587770 10.836546 10.951371 23 C 2.420378 6.350203 4.890303 8.717424 8.798977 24 C 4.786375 8.504857 7.229133 11.053519 10.909579 25 C 3.797694 7.730412 6.219643 9.842931 9.727154 26 C 5.170680 9.551321 7.097503 11.957430 12.415788 27 C 7.076504 11.116809 8.626945 13.786582 14.454740 28 C 5.961626 9.515898 7.844062 12.599035 12.989780 29 C 6.891915 10.533101 8.556354 13.542888 14.091630 30 H 5.693014 0.990779 5.016367 3.788499 4.087884 31 H 3.318422 3.820488 0.987579 4.585438 6.200486 32 H 7.942913 4.783997 7.466167 3.282098 0.972669 33 H 6.186036 3.814786 4.557650 0.985740 3.301417 34 H 5.426134 8.305856 7.873629 10.827681 10.261651 35 H 5.137433 8.589193 7.411666 10.197481 9.710043 36 H 6.576651 11.086740 8.098609 13.214843 13.910267 37 H 2.093964 6.120527 4.020229 7.446694 7.663131 38 H 2.064819 6.806282 3.942188 8.468752 9.042412 39 H 4.861372 7.976576 7.103867 11.147780 11.163526 40 H 2.621924 5.685659 5.004537 8.254852 8.120605 41 H 5.632801 9.560328 8.027821 11.987930 11.867121 42 H 4.023523 8.331302 6.288116 10.131262 10.165605 43 H 6.120065 9.209389 8.025414 12.538245 12.820758 44 H 7.714348 11.065197 9.272010 14.238648 14.812751 11 12 13 14 15 11 O 0.000000 12 O 2.637356 0.000000 13 O 3.209174 3.550472 0.000000 14 O 9.455764 8.191018 7.195684 0.000000 15 O 7.219024 5.313692 5.279167 3.708824 0.000000 16 O 10.728145 9.594317 9.289061 3.582831 6.246701 17 O 4.330312 4.283848 3.034141 9.206367 6.471361 18 O 7.489248 8.548033 6.075655 12.052708 10.209988 19 N 3.585709 4.791435 2.352755 9.381515 7.347188 20 N 5.637684 6.343435 4.184800 10.456808 8.226663 21 C 4.571032 3.249725 2.404216 5.751201 3.027094 22 C 2.388489 3.621768 1.416161 8.586148 6.551651 23 C 3.107302 2.414265 1.428921 6.696397 4.318501 24 C 1.414848 2.468657 2.396247 9.091509 6.604595 25 C 2.427842 1.427672 2.373339 8.033028 5.222118 26 C 4.386641 4.981840 2.979884 9.568583 7.198138 27 C 6.303061 7.413618 4.908355 11.170641 9.284473 28 C 4.420807 6.024636 3.308718 10.064718 8.415627 29 C 5.682649 7.192438 4.456207 10.914186 9.307237 30 H 9.315723 8.521094 7.703104 2.998186 5.611840 31 H 8.716565 7.507399 6.066178 1.922639 2.989017 32 H 10.986372 9.460116 10.126533 5.224538 6.579683 33 H 10.927208 9.372611 8.955359 2.051009 4.680203 34 H 0.977192 1.974760 3.621243 9.239581 6.870978 35 H 3.166615 0.969502 4.297661 8.876144 5.760204 36 H 6.331933 6.733418 4.862467 10.762534 8.365093 37 H 4.912585 3.008030 3.347899 5.745201 2.523961 38 H 4.985738 3.819261 2.586051 6.308166 3.526225 39 H 2.337066 4.177349 2.067878 8.901156 7.212685 40 H 3.079493 2.452039 2.080467 6.388156 4.356555 41 H 2.078746 3.066622 3.234737 10.024158 7.350426 42 H 3.317312 2.091043 2.877695 8.310007 5.215418 43 H 4.239520 6.140522 3.432411 10.035686 8.648919 44 H 6.438630 8.133149 5.310733 11.558773 10.195809 16 17 18 19 20 16 O 0.000000 17 O 11.738084 0.000000 18 O 14.805940 4.569220 0.000000 19 N 11.605953 2.307663 4.061737 0.000000 20 N 13.133928 2.283951 2.286790 2.335011 0.000000 21 C 8.131187 3.684410 7.566075 4.361377 5.477047 22 C 10.511769 2.797807 5.527186 1.468770 3.692929 23 C 8.643025 3.396288 7.209488 3.476189 5.122655 24 C 10.816303 2.920115 6.422926 2.564077 4.403542 25 C 9.859888 2.949566 7.168109 3.463586 4.960862 26 C 12.073921 1.223331 3.591165 1.400289 1.378752 27 C 13.797966 3.619211 1.218555 2.846348 1.414255 28 C 12.235619 3.549113 3.576608 1.383273 2.675367 29 C 13.280268 4.070287 2.396192 2.408797 2.385836 30 H 1.972072 10.332373 13.112689 9.958003 11.547607 31 H 5.446062 7.728779 10.385609 8.058717 8.847688 32 H 2.665336 12.320646 15.956519 12.473301 14.045287 33 H 3.010203 10.836638 13.955069 11.197325 12.264790 34 H 10.352518 4.739551 8.287330 4.365579 6.320154 35 H 10.313310 4.413769 8.780008 5.242261 6.549810 36 H 13.583618 2.470806 2.482159 3.241430 1.014316 37 H 7.960474 4.280944 8.448133 5.233771 6.283059 38 H 8.980623 2.994861 6.803945 4.049022 4.724462 39 H 10.561545 3.842011 5.922579 2.053137 4.387186 40 H 7.927964 4.451709 8.105870 4.229918 6.093991 41 H 11.857096 2.672899 6.027302 2.634831 4.040224 42 H 10.409261 2.334000 6.839239 3.585287 4.561579 43 H 11.947909 4.385440 4.508667 2.081898 3.757186 44 H 13.853926 5.151838 2.704715 3.389712 3.376659 21 22 23 24 25 21 C 0.000000 22 C 3.577536 0.000000 23 C 1.513016 2.345903 0.000000 24 C 3.725132 1.546406 2.413747 0.000000 25 C 2.531148 2.434387 1.537589 1.549513 0.000000 26 C 4.309104 2.474614 3.807757 3.090495 3.591643 27 C 6.530072 4.311466 6.061960 5.249617 6.035351 28 C 5.509554 2.466694 4.612030 3.699078 4.757505 29 C 6.472179 3.730644 5.759305 4.872181 5.869894 30 H 6.892755 8.909667 7.259166 9.389425 8.597307 31 H 4.591461 7.481908 5.728241 8.102815 7.066857 32 H 8.680112 11.244054 9.164106 11.181058 10.073355 33 H 7.266421 10.320919 8.255413 10.636908 9.447166 34 H 4.478147 3.099177 3.114026 1.920879 2.308250 35 H 3.849939 4.238993 3.210867 2.914023 1.962749 36 H 5.782971 4.492338 5.633401 5.022692 5.384134 37 H 1.093336 4.373644 2.149825 4.175022 2.730777 38 H 1.092956 3.630900 2.146483 3.888404 2.833239 39 H 4.363620 1.094321 3.022439 2.144095 3.231715 40 H 2.151081 2.902328 1.098913 2.889669 2.159925 41 H 4.461645 2.203374 3.334980 1.096511 2.214919 42 H 2.606510 2.960386 2.180879 2.180562 1.090633 43 H 5.799994 2.579429 4.743221 3.850611 5.006420 44 H 7.409961 4.591510 6.665658 5.774644 6.844495 26 27 28 29 30 26 C 0.000000 27 C 2.518498 0.000000 28 C 2.418894 2.429887 0.000000 29 C 2.847028 1.455169 1.349358 0.000000 30 H 10.528395 12.103459 10.475022 11.502317 0.000000 31 H 8.078634 9.577849 8.754718 9.474445 4.502550 32 H 12.855671 14.889322 13.302224 14.445664 4.182597 33 H 11.326162 13.067881 11.969614 12.856956 3.647281 34 H 5.010450 7.105642 5.312381 6.571784 9.074441 35 H 5.241790 7.697671 6.522378 7.611207 9.339813 36 H 2.028606 2.072144 3.689596 3.306289 12.072140 37 H 5.089789 7.427407 6.456248 7.434032 6.950043 38 H 3.690048 5.851387 5.217083 6.004695 7.733468 39 H 3.338628 4.714755 2.465515 3.814522 8.881927 40 H 4.778232 6.930362 5.220041 6.456838 6.547465 41 H 2.862172 4.928330 3.747963 4.732943 10.452464 42 H 3.277469 5.794860 4.961637 5.897026 9.211391 43 H 3.360049 3.432198 1.084567 2.131108 10.137896 44 H 3.928575 2.187314 2.125665 1.081607 12.017959 31 32 33 34 35 31 H 0.000000 32 H 6.909010 0.000000 33 H 3.694767 4.105539 0.000000 34 H 8.620684 10.398241 10.571741 0.000000 35 H 8.153474 10.010440 9.962108 2.492104 0.000000 36 H 9.076606 14.433062 12.510469 6.930685 6.829696 37 H 4.771952 8.193799 7.005308 4.607033 3.466539 38 H 4.885618 9.604415 7.862808 5.019060 4.255954 39 H 7.941688 11.373690 10.660484 3.176543 4.867760 40 H 5.721676 8.397647 7.876002 2.925498 3.391848 41 H 8.935333 12.162077 11.558439 2.573172 3.191883 42 H 7.174232 10.593127 9.693784 3.240591 2.190985 43 H 8.883271 13.061289 11.945367 5.165708 6.734836 44 H 10.155389 15.136809 13.540603 7.365914 8.585589 36 37 38 39 40 36 H 0.000000 37 H 6.495980 0.000000 38 H 4.905268 1.791640 0.000000 39 H 5.284794 5.158827 4.563333 0.000000 40 H 6.669143 2.533349 3.053474 3.237929 0.000000 41 H 4.569812 4.856642 4.413858 2.820966 3.934476 42 H 4.795536 2.716446 2.526861 3.933039 3.035697 43 H 4.770911 6.747786 5.697548 2.105331 5.136138 44 H 4.219650 8.400922 6.982839 4.476240 7.280243 41 42 43 44 41 H 0.000000 42 H 2.393736 0.000000 43 H 4.082731 5.423233 0.000000 44 H 5.660961 6.937265 2.487820 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.803582 -0.680321 0.589946 2 15 0 -1.408498 -0.793197 -1.003821 3 15 0 -6.370280 0.286259 0.260511 4 8 0 -2.313324 -0.217322 0.308780 5 8 0 -4.749982 0.542414 0.058734 6 8 0 0.055741 -0.555034 -0.448870 7 8 0 -3.910115 -0.624275 2.169471 8 8 0 -1.571170 -2.369571 -0.862365 9 8 0 -6.728226 -0.785023 -0.852961 10 8 0 -7.045540 1.603055 -0.320966 11 8 0 3.548442 3.326924 1.165067 12 8 0 1.934998 3.422842 -0.918978 13 8 0 2.596004 0.306257 0.648127 14 8 0 -4.195800 -1.947874 -0.105643 15 8 0 -1.790236 -0.121757 -2.258299 16 8 0 -6.628151 -0.027491 1.692266 17 8 0 4.639942 0.169500 -1.590092 18 8 0 7.833191 -2.699251 -0.024461 19 7 0 4.934656 0.053478 0.695733 20 7 0 6.217860 -1.253539 -0.752496 21 6 0 0.986585 0.322307 -1.137865 22 6 0 3.811475 0.961652 0.962135 23 6 0 1.739629 1.152476 -0.121517 24 6 0 3.827502 2.315808 0.215559 25 6 0 2.652352 2.195533 -0.787211 26 6 0 5.217723 -0.312995 -0.625774 27 6 0 6.968606 -1.890103 0.263027 28 6 0 5.596299 -0.546771 1.751846 29 6 0 6.573857 -1.463963 1.597228 30 1 0 -4.856739 -0.486472 2.427455 31 1 0 -2.524392 -2.615055 -0.782257 32 1 0 -7.351356 2.185813 0.395242 33 1 0 -6.043996 -1.494389 -0.870603 34 1 0 2.896661 3.913966 0.734406 35 1 0 2.289165 3.904023 -1.682499 36 1 0 6.438536 -1.520635 -1.705805 37 1 0 0.441939 0.974176 -1.826204 38 1 0 1.685317 -0.308863 -1.692799 39 1 0 3.858648 1.179497 2.033516 40 1 0 1.029261 1.670609 0.537668 41 1 0 4.787892 2.495763 -0.282040 42 1 0 3.016182 1.838321 -1.751322 43 1 0 5.272926 -0.214714 2.732384 44 1 0 7.077365 -1.903542 2.447594 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3214426 0.0470450 0.0448479 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3643.5106653779 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17371026 A.U. after 10 cycles Convg = 0.9346D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000619375 RMS 0.000139499 Step number 49 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 3.98D-02 DXMaxT set to 4.48D-01 Eigenvalues --- 0.00010 0.00182 0.00371 0.00404 0.00484 Eigenvalues --- 0.00596 0.00933 0.01042 0.01272 0.01554 Eigenvalues --- 0.02112 0.02453 0.02573 0.02618 0.02656 Eigenvalues --- 0.02690 0.02827 0.02983 0.03328 0.03492 Eigenvalues --- 0.03581 0.04352 0.04539 0.04697 0.04819 Eigenvalues --- 0.05166 0.05332 0.05465 0.05595 0.05673 Eigenvalues --- 0.05783 0.05807 0.06148 0.06424 0.06595 Eigenvalues --- 0.06778 0.07592 0.07987 0.08685 0.10674 Eigenvalues --- 0.11713 0.13267 0.13889 0.14552 0.14649 Eigenvalues --- 0.14927 0.15339 0.15440 0.15609 0.15836 Eigenvalues --- 0.15928 0.15987 0.16007 0.16101 0.16150 Eigenvalues --- 0.16486 0.16884 0.17054 0.17585 0.17844 Eigenvalues --- 0.18214 0.18385 0.18961 0.20549 0.21393 Eigenvalues --- 0.21689 0.21892 0.22076 0.22418 0.22611 Eigenvalues --- 0.22994 0.23513 0.24067 0.24184 0.24718 Eigenvalues --- 0.25021 0.25267 0.26168 0.27763 0.28335 Eigenvalues --- 0.29422 0.33037 0.33731 0.33897 0.33981 Eigenvalues --- 0.34307 0.34479 0.35213 0.36536 0.36591 Eigenvalues --- 0.38654 0.39863 0.41024 0.43298 0.45214 Eigenvalues --- 0.46809 0.48492 0.49142 0.50557 0.51326 Eigenvalues --- 0.51435 0.52128 0.53515 0.55482 0.56811 Eigenvalues --- 0.61025 0.61529 0.62374 0.65453 0.75188 Eigenvalues --- 0.77137 0.77822 0.79389 0.82841 0.91306 Eigenvalues --- 0.93615 0.94096 0.95293 0.96840 0.98263 Eigenvalues --- 0.98847 0.99588 0.99962 1.01134 1.02470 Eigenvalues --- 1.098581000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.15747 -0.58940 0.43194 Cosine: 0.981 > 0.500 Length: 0.813 GDIIS step was calculated using 3 of the last 49 vectors. Iteration 1 RMS(Cart)= 0.05901047 RMS(Int)= 0.00041230 Iteration 2 RMS(Cart)= 0.00201157 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000139 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99645 -0.00027 0.00009 0.00175 0.00185 2.99829 R2 3.08954 -0.00033 -0.00014 0.00119 0.00104 3.09058 R3 2.99352 0.00047 0.00033 -0.00137 -0.00104 2.99248 R4 2.83104 0.00007 -0.00022 -0.00032 -0.00054 2.83050 R5 3.20322 -0.00062 -0.00116 -0.00043 -0.00159 3.20163 R6 2.99311 0.00054 0.00049 -0.00080 -0.00032 2.99279 R7 3.00664 0.00024 0.00045 -0.00048 -0.00003 3.00661 R8 2.78391 -0.00036 -0.00011 0.00056 0.00045 2.78436 R9 3.12331 0.00061 0.00009 -0.00122 -0.00113 3.12218 R10 2.99722 0.00016 0.00028 -0.00126 -0.00098 2.99624 R11 3.00463 0.00022 0.00015 -0.00096 -0.00081 3.00382 R12 2.81237 -0.00033 -0.00015 0.00055 0.00041 2.81277 R13 2.74558 -0.00019 0.00007 -0.00081 -0.00075 2.74483 R14 1.87230 -0.00039 -0.00038 0.00148 0.00110 1.87340 R15 1.86625 -0.00054 -0.00050 0.00198 0.00148 1.86773 R16 1.86278 0.00013 -0.00001 -0.00146 -0.00148 1.86130 R17 1.83808 -0.00022 -0.00007 0.00007 -0.00001 1.83807 R18 2.67368 -0.00002 -0.00001 0.00025 0.00024 2.67392 R19 1.84663 -0.00014 -0.00004 0.00012 0.00008 1.84670 R20 2.69791 0.00007 -0.00008 0.00052 0.00043 2.69834 R21 1.83209 -0.00005 -0.00002 -0.00000 -0.00002 1.83207 R22 2.67616 0.00000 0.00003 -0.00015 -0.00011 2.67604 R23 2.70027 -0.00013 -0.00003 0.00046 0.00043 2.70070 R24 2.31176 0.00014 -0.00002 0.00015 0.00013 2.31189 R25 2.30274 -0.00004 0.00000 -0.00004 -0.00003 2.30270 R26 2.77557 0.00003 -0.00003 0.00050 0.00046 2.77604 R27 2.64616 -0.00021 -0.00004 -0.00015 -0.00019 2.64597 R28 2.61401 0.00003 0.00003 -0.00012 -0.00010 2.61391 R29 2.60546 0.00004 0.00004 -0.00001 0.00003 2.60549 R30 2.67256 0.00011 -0.00000 0.00019 0.00019 2.67274 R31 1.91678 -0.00005 -0.00002 0.00004 0.00002 1.91680 R32 2.85919 0.00016 -0.00007 0.00040 0.00033 2.85951 R33 2.06611 0.00002 0.00002 0.00001 0.00004 2.06614 R34 2.06539 0.00002 0.00002 0.00006 0.00008 2.06547 R35 2.92228 0.00001 -0.00004 -0.00007 -0.00011 2.92218 R36 2.06797 -0.00001 -0.00001 0.00017 0.00016 2.06812 R37 2.90562 0.00005 0.00007 -0.00076 -0.00069 2.90494 R38 2.07665 0.00003 -0.00000 0.00007 0.00007 2.07671 R39 2.92816 -0.00017 -0.00024 0.00019 -0.00005 2.92811 R40 2.07211 0.00005 0.00003 -0.00015 -0.00012 2.07198 R41 2.06100 0.00001 0.00001 -0.00009 -0.00008 2.06092 R42 2.74987 -0.00011 -0.00004 0.00001 -0.00003 2.74984 R43 2.54992 -0.00003 -0.00001 -0.00002 -0.00003 2.54989 R44 2.04954 -0.00004 -0.00003 0.00009 0.00006 2.04960 R45 2.04394 -0.00001 -0.00001 0.00005 0.00004 2.04398 A1 1.84217 0.00007 -0.00059 0.00016 -0.00044 1.84173 A2 1.80255 -0.00019 -0.00070 -0.00012 -0.00082 1.80172 A3 1.99410 0.00007 0.00026 0.00012 0.00038 1.99448 A4 1.83236 -0.00018 0.00002 -0.00031 -0.00029 1.83207 A5 1.90749 0.00009 0.00063 -0.00057 0.00006 1.90756 A6 2.06609 0.00011 0.00023 0.00068 0.00091 2.06700 A7 1.74272 -0.00020 -0.00119 0.00245 0.00126 1.74397 A8 1.78562 0.00003 0.00002 0.00045 0.00047 1.78610 A9 1.94576 0.00004 0.00099 -0.00162 -0.00063 1.94513 A10 1.78477 -0.00016 0.00090 -0.00265 -0.00175 1.78302 A11 2.05938 0.00013 -0.00017 0.00032 0.00015 2.05952 A12 2.09530 0.00010 -0.00065 0.00131 0.00067 2.09597 A13 1.81339 0.00039 0.00036 0.00066 0.00102 1.81441 A14 1.81661 -0.00020 0.00003 -0.00064 -0.00061 1.81600 A15 1.89652 -0.00013 0.00014 0.00051 0.00064 1.89716 A16 1.77909 -0.00006 -0.00108 0.00164 0.00057 1.77966 A17 2.08736 0.00002 0.00022 -0.00191 -0.00169 2.08567 A18 2.04075 -0.00000 0.00032 -0.00008 0.00024 2.04098 A19 2.14099 0.00044 -0.00004 0.00175 0.00170 2.14269 A20 1.99535 0.00045 0.00098 -0.00140 -0.00042 1.99493 A21 2.11406 -0.00015 -0.00145 0.00370 0.00225 2.11630 A22 1.90584 -0.00003 -0.00016 -0.00081 -0.00097 1.90486 A23 1.93069 0.00012 -0.00014 -0.00028 -0.00042 1.93027 A24 1.91981 -0.00020 -0.00002 0.00207 0.00206 1.92187 A25 1.93953 -0.00006 -0.00013 0.00122 0.00109 1.94062 A26 1.83912 0.00009 0.00007 0.00005 0.00011 1.83923 A27 1.89209 -0.00004 -0.00009 0.00010 0.00001 1.89210 A28 1.93879 -0.00001 -0.00001 -0.00111 -0.00113 1.93765 A29 2.08011 -0.00006 0.00015 -0.00019 -0.00005 2.08007 A30 2.08933 -0.00001 -0.00002 -0.00075 -0.00077 2.08856 A31 2.10630 0.00008 0.00004 -0.00003 0.00000 2.10630 A32 2.24736 -0.00004 -0.00001 0.00005 0.00003 2.24740 A33 2.00847 0.00003 0.00002 -0.00008 -0.00007 2.00840 A34 2.02735 0.00000 -0.00001 0.00003 0.00001 2.02736 A35 1.90885 0.00001 -0.00149 0.00434 0.00286 1.91171 A36 1.91711 -0.00009 -0.00027 -0.00027 -0.00054 1.91657 A37 1.87722 0.00000 0.00183 -0.00474 -0.00291 1.87431 A38 1.92166 -0.00002 -0.00031 0.00046 0.00016 1.92181 A39 1.91743 0.00010 0.00044 -0.00020 0.00024 1.91767 A40 1.92103 0.00001 -0.00017 0.00033 0.00016 1.92119 A41 1.90706 0.00001 0.00031 -0.00138 -0.00108 1.90598 A42 1.88295 -0.00000 -0.00008 0.00022 0.00014 1.88309 A43 1.92433 -0.00002 -0.00030 0.00150 0.00120 1.92553 A44 2.03304 -0.00001 0.00006 0.00018 0.00024 2.03329 A45 1.84180 -0.00000 -0.00008 -0.00018 -0.00026 1.84154 A46 1.87328 0.00002 0.00007 -0.00019 -0.00012 1.87316 A47 1.91257 0.00005 0.00046 -0.00064 -0.00018 1.91240 A48 1.85373 0.00003 -0.00004 -0.00095 -0.00100 1.85273 A49 1.92149 -0.00004 -0.00015 0.00003 -0.00012 1.92137 A50 1.95717 -0.00000 0.00031 0.00025 0.00056 1.95773 A51 1.91762 -0.00001 -0.00061 0.00147 0.00086 1.91848 A52 1.90030 -0.00003 0.00005 -0.00025 -0.00020 1.90011 A53 1.87524 -0.00007 -0.00017 -0.00061 -0.00078 1.87446 A54 1.91792 0.00004 0.00000 -0.00008 -0.00008 1.91784 A55 1.93908 -0.00001 0.00001 0.00009 0.00010 1.93918 A56 1.80966 0.00001 0.00002 -0.00071 -0.00069 1.80897 A57 1.95183 0.00005 0.00010 0.00051 0.00061 1.95244 A58 1.96418 -0.00002 0.00003 0.00069 0.00072 1.96490 A59 1.90166 0.00001 0.00012 0.00006 0.00018 1.90183 A60 1.95419 -0.00003 -0.00000 -0.00035 -0.00036 1.95383 A61 1.94722 0.00001 0.00011 0.00018 0.00029 1.94751 A62 1.79534 0.00001 -0.00010 -0.00058 -0.00068 1.79467 A63 1.93752 0.00000 -0.00008 0.00047 0.00039 1.93792 A64 1.92250 -0.00000 -0.00006 0.00017 0.00011 1.92262 A65 2.14745 0.00003 0.00001 0.00022 0.00023 2.14769 A66 2.14029 -0.00001 0.00001 -0.00016 -0.00016 2.14014 A67 1.99534 -0.00002 -0.00002 -0.00007 -0.00009 1.99525 A68 2.10147 0.00000 0.00001 -0.00002 -0.00001 2.10146 A69 2.21836 -0.00001 -0.00003 0.00009 0.00006 2.21841 A70 1.96336 0.00001 0.00002 -0.00007 -0.00005 1.96331 A71 2.15795 -0.00004 -0.00002 0.00012 0.00011 2.15805 A72 1.99850 -0.00001 -0.00002 0.00005 0.00003 1.99853 A73 2.12670 0.00005 0.00004 -0.00019 -0.00014 2.12655 A74 2.09514 0.00001 0.00001 -0.00008 -0.00007 2.09506 A75 2.06639 0.00002 -0.00001 0.00019 0.00018 2.06657 A76 2.12165 -0.00003 -0.00000 -0.00010 -0.00011 2.12154 D1 -1.77793 -0.00015 0.00063 -0.00454 -0.00391 -1.78184 D2 2.58600 0.00009 0.00108 -0.00421 -0.00313 2.58287 D3 0.31817 0.00005 0.00116 -0.00507 -0.00391 0.31425 D4 -3.13452 0.00034 0.00122 0.00054 0.00176 -3.13276 D5 -1.23664 0.00009 0.00024 0.00034 0.00057 -1.23606 D6 0.99654 0.00016 0.00092 0.00062 0.00154 0.99808 D7 2.69246 0.00018 0.00342 0.00332 0.00674 2.69921 D8 0.76593 0.00024 0.00433 0.00330 0.00763 0.77356 D9 -1.36740 0.00019 0.00333 0.00385 0.00718 -1.36022 D10 -2.72448 0.00011 -0.00236 0.00713 0.00477 -2.71971 D11 -0.89223 -0.00011 -0.00174 0.00512 0.00338 -0.88885 D12 1.36880 0.00005 -0.00192 0.00606 0.00415 1.37295 D13 -2.08610 0.00004 -0.01544 0.04205 0.02661 -2.05949 D14 2.36415 0.00011 -0.01535 0.04154 0.02619 2.39034 D15 0.02369 0.00002 -0.01516 0.04196 0.02680 0.05050 D16 0.89964 0.00013 0.00242 -0.00442 -0.00200 0.89764 D17 2.69902 -0.00012 0.00141 -0.00243 -0.00102 2.69800 D18 -1.26471 -0.00001 0.00151 -0.00350 -0.00199 -1.26671 D19 -1.28973 -0.00007 -0.00630 0.00852 0.00223 -1.28750 D20 3.13708 -0.00006 -0.00526 0.00673 0.00147 3.13855 D21 0.95059 0.00013 -0.00573 0.00693 0.00120 0.95179 D22 0.77249 0.00031 0.00779 -0.00508 0.00271 0.77520 D23 2.65694 0.00019 0.00757 -0.00503 0.00255 2.65948 D24 -1.34477 0.00014 0.00718 -0.00507 0.00210 -1.34266 D25 -1.81364 0.00029 0.00584 -0.01513 -0.00929 -1.82293 D26 2.58759 -0.00005 0.00580 -0.01619 -0.01039 2.57720 D27 0.27781 -0.00002 0.00622 -0.01500 -0.00879 0.26903 D28 2.42046 -0.00028 0.03112 -0.09243 -0.06131 2.35914 D29 0.30961 -0.00020 0.03260 -0.09557 -0.06297 0.24663 D30 -1.78106 -0.00016 0.03186 -0.09298 -0.06112 -1.84219 D31 -2.35926 -0.00004 -0.00170 0.00104 -0.00067 -2.35993 D32 -0.40147 -0.00004 -0.00177 -0.00015 -0.00192 -0.40339 D33 1.78380 -0.00004 -0.00172 0.00075 -0.00098 1.78282 D34 -2.65192 0.00003 0.00118 0.00041 0.00158 -2.65034 D35 1.65722 0.00003 0.00123 0.00126 0.00249 1.65971 D36 -0.50660 0.00004 0.00123 0.00116 0.00239 -0.50420 D37 -2.33281 0.00006 0.00019 -0.00435 -0.00416 -2.33697 D38 -0.10695 0.00005 0.00041 -0.00490 -0.00449 -0.11144 D39 1.93368 0.00007 0.00028 -0.00418 -0.00389 1.92979 D40 2.50997 -0.00003 0.00052 0.00614 0.00666 2.51662 D41 0.39238 -0.00008 -0.00008 0.00676 0.00668 0.39906 D42 -1.66224 -0.00003 -0.00004 0.00758 0.00754 -1.65470 D43 1.17500 -0.00005 0.00008 -0.00154 -0.00146 1.17354 D44 -0.96343 -0.00004 -0.00011 -0.00083 -0.00094 -0.96437 D45 -3.03929 -0.00007 -0.00017 -0.00057 -0.00074 -3.04003 D46 -1.83672 -0.00009 -0.00152 0.00693 0.00541 -1.83130 D47 2.30805 -0.00009 -0.00170 0.00764 0.00593 2.31398 D48 0.23218 -0.00011 -0.00177 0.00790 0.00613 0.23832 D49 0.10434 -0.00006 -0.00134 0.00572 0.00438 0.10872 D50 -3.05155 -0.00007 -0.00149 0.00486 0.00337 -3.04819 D51 3.11475 -0.00003 0.00027 -0.00289 -0.00262 3.11213 D52 -0.04114 -0.00004 0.00012 -0.00375 -0.00363 -0.04477 D53 3.05722 0.00003 0.00108 -0.00633 -0.00525 3.05197 D54 -0.09340 0.00004 0.00136 -0.00756 -0.00620 -0.09960 D55 0.04750 0.00000 -0.00055 0.00229 0.00173 0.04923 D56 -3.10313 0.00001 -0.00027 0.00106 0.00078 -3.10235 D57 3.13874 0.00008 0.00071 0.00372 0.00442 -3.14002 D58 0.01138 0.00009 0.00086 0.00457 0.00543 0.01681 D59 -0.00421 0.00002 -0.00030 -0.00230 -0.00260 -0.00680 D60 -3.13157 0.00003 -0.00014 -0.00145 -0.00160 -3.13316 D61 -3.13113 -0.00007 -0.00123 -0.00244 -0.00367 -3.13481 D62 0.01380 -0.00009 -0.00127 -0.00328 -0.00454 0.00925 D63 0.01183 -0.00001 -0.00022 0.00363 0.00341 0.01524 D64 -3.12643 -0.00003 -0.00025 0.00280 0.00254 -3.12388 D65 1.17801 0.00005 0.00252 -0.00162 0.00089 1.17890 D66 -3.05119 0.00012 0.00295 -0.00306 -0.00012 -3.05130 D67 -0.93531 0.00008 0.00280 -0.00219 0.00061 -0.93470 D68 -2.99710 -0.00007 0.00105 0.00110 0.00215 -2.99495 D69 -0.94310 0.00000 0.00148 -0.00034 0.00113 -0.94197 D70 1.17277 -0.00004 0.00133 0.00053 0.00186 1.17463 D71 -0.87863 -0.00001 0.00092 0.00167 0.00260 -0.87604 D72 1.17536 0.00005 0.00136 0.00023 0.00158 1.17695 D73 -2.99195 0.00001 0.00121 0.00110 0.00231 -2.98964 D74 1.81350 -0.00000 -0.00067 0.00047 -0.00020 1.81330 D75 -0.21683 -0.00002 -0.00061 0.00116 0.00055 -0.21627 D76 -2.33746 -0.00003 -0.00071 0.00050 -0.00021 -2.33767 D77 -2.31873 -0.00000 -0.00029 -0.00106 -0.00135 -2.32007 D78 1.93413 -0.00002 -0.00022 -0.00037 -0.00059 1.93354 D79 -0.18650 -0.00003 -0.00033 -0.00103 -0.00136 -0.18786 D80 -0.26000 0.00001 -0.00031 -0.00132 -0.00162 -0.26162 D81 -2.29033 -0.00001 -0.00024 -0.00063 -0.00087 -2.29120 D82 1.87223 -0.00002 -0.00035 -0.00129 -0.00164 1.87059 D83 -2.58119 0.00006 -0.00030 -0.00508 -0.00539 -2.58658 D84 -0.50500 0.00004 -0.00031 -0.00576 -0.00607 -0.51106 D85 1.55087 0.00004 -0.00047 -0.00567 -0.00613 1.54474 D86 1.61325 -0.00002 -0.00101 -0.00385 -0.00485 1.60840 D87 -2.59373 -0.00004 -0.00101 -0.00452 -0.00554 -2.59927 D88 -0.53786 -0.00004 -0.00117 -0.00443 -0.00560 -0.54346 D89 -0.51255 0.00001 -0.00048 -0.00569 -0.00617 -0.51872 D90 1.56365 -0.00001 -0.00048 -0.00637 -0.00685 1.55679 D91 -2.66367 -0.00001 -0.00064 -0.00628 -0.00692 -2.67059 D92 0.46683 0.00004 0.00080 0.00342 0.00422 0.47106 D93 -1.57234 0.00003 0.00073 0.00384 0.00457 -1.56777 D94 2.64441 0.00003 0.00090 0.00353 0.00443 2.64884 D95 2.46687 -0.00002 0.00062 0.00233 0.00294 2.46982 D96 0.42770 -0.00003 0.00054 0.00275 0.00328 0.43099 D97 -1.63873 -0.00003 0.00071 0.00243 0.00314 -1.63558 D98 -1.70397 0.00003 0.00077 0.00286 0.00363 -1.70034 D99 2.54004 0.00002 0.00069 0.00328 0.00397 2.54402 D100 0.47361 0.00002 0.00086 0.00297 0.00383 0.47744 D101 3.13508 0.00002 0.00069 0.00027 0.00096 3.13604 D102 -0.01262 0.00001 0.00035 0.00116 0.00151 -0.01112 D103 -0.01012 0.00004 0.00073 0.00117 0.00190 -0.00822 D104 3.12536 0.00003 0.00039 0.00206 0.00245 3.12781 D105 -0.01929 -0.00000 0.00008 -0.00090 -0.00082 -0.02011 D106 3.12861 0.00001 0.00043 -0.00182 -0.00138 3.12723 D107 3.13198 -0.00001 -0.00022 0.00041 0.00020 3.13218 D108 -0.00330 -0.00000 0.00013 -0.00050 -0.00037 -0.00367 Item Value Threshold Converged? Maximum Force 0.000619 0.002500 YES RMS Force 0.000139 0.001667 YES Maximum Displacement 0.229214 0.010000 NO RMS Displacement 0.059381 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.880547 0.000000 3 P 2.761964 5.236542 0.000000 4 O 1.586628 1.694229 4.088518 0.000000 5 O 1.635464 3.755594 1.652187 2.565356 0.000000 6 O 3.999594 1.583717 6.522246 2.510630 4.959046 7 O 1.583554 4.042811 3.242957 2.484986 2.553498 8 O 3.154421 1.591030 5.601589 2.559990 4.410734 9 O 3.261715 5.328401 1.585542 4.601506 2.550968 10 O 4.067737 6.166148 1.589555 5.108556 2.555674 11 O 8.290210 6.763056 10.267781 6.815345 8.687339 12 O 7.148487 5.347522 8.863054 5.670888 7.256646 13 O 6.426951 4.463359 8.911880 4.900175 7.311651 14 O 1.497837 3.150330 3.139531 2.591327 2.556785 15 O 3.535545 1.473420 5.250497 2.620484 3.823026 16 O 3.102322 5.927506 1.488454 4.535801 2.553830 17 O 8.761512 6.185513 11.163342 7.208966 9.534294 18 O 11.818413 9.521009 14.507852 10.431216 12.978976 19 N 8.728413 6.632522 11.257444 7.220875 9.660557 20 N 10.123808 7.680592 12.717370 8.644915 11.132665 21 C 5.181614 2.646699 7.481044 3.631235 5.855637 22 C 7.735617 5.839069 10.141582 6.211526 8.536129 23 C 5.831589 3.786089 8.101613 4.250382 6.458171 24 C 8.137578 6.193603 10.300932 6.580216 8.668207 25 C 7.150061 5.030630 9.213589 5.580749 7.565520 26 C 9.096526 6.682026 11.617234 7.568201 10.004298 27 C 10.827882 8.571969 13.492929 9.405896 11.943594 28 C 9.418521 7.537151 12.013254 7.994249 10.468596 29 C 10.414325 8.436978 13.073409 9.022520 11.546479 30 H 2.126009 4.874084 2.752667 3.322355 2.586504 31 H 2.694197 2.148161 4.930882 2.641795 3.954578 32 H 4.568677 6.800834 2.142531 5.587360 3.098784 33 H 2.796809 4.700377 2.135003 4.120396 2.589060 34 H 8.020375 6.566880 9.812494 6.574394 8.244649 35 H 7.900491 5.987595 9.503998 6.442987 7.917712 36 H 10.541832 7.956052 13.101939 9.072056 11.521986 37 H 5.155723 2.680475 7.159078 3.680690 5.541935 38 H 5.968281 3.231500 8.329787 4.475896 6.739243 39 H 7.930025 6.372685 10.301392 6.482554 8.744242 40 H 5.297901 3.754840 7.435056 3.774736 5.812102 41 H 9.142383 7.045515 11.302876 7.570217 9.661177 42 H 7.613143 5.203262 9.692386 6.045398 8.046299 43 H 9.263433 7.670766 11.810076 7.896681 10.304641 44 H 11.056697 9.239067 13.731181 9.728140 12.245850 6 7 8 9 10 6 O 0.000000 7 O 4.749767 0.000000 8 O 2.470026 4.206492 0.000000 9 O 6.805142 4.132347 5.399880 0.000000 10 O 7.426176 4.580965 6.787467 2.466937 0.000000 11 O 5.463202 8.379332 7.913958 11.133351 10.669138 12 O 4.424162 7.685047 6.753524 9.550482 9.076116 13 O 2.901292 6.675842 5.199776 9.468798 9.705232 14 O 4.488315 2.647574 2.766136 2.884242 4.557151 15 O 2.621122 4.935300 2.655748 5.188779 5.867321 16 O 7.039230 2.823042 6.133539 2.655877 2.624121 17 O 4.790507 9.342416 6.811788 11.464321 11.832298 18 O 8.078890 12.069970 9.524377 14.750769 15.473870 19 N 5.054388 8.916120 7.163746 11.774139 12.052340 20 N 6.215563 10.515660 7.944679 12.993357 13.561105 21 C 1.452503 5.967290 3.731736 7.801218 8.165744 22 C 4.292406 7.883876 6.612346 10.781254 10.851745 23 C 2.422649 6.289967 4.892417 8.670562 8.728364 24 C 4.788591 8.414626 7.241349 10.985025 10.797409 25 C 3.799058 7.667984 6.224148 9.794228 9.648724 26 C 5.178560 9.502069 7.160713 11.975556 12.386685 27 C 7.077961 11.055247 8.697976 13.810618 14.422880 28 C 5.962502 9.421838 7.890383 12.565307 12.902024 29 C 6.891423 10.447480 8.613739 13.530959 14.022871 30 H 5.691836 0.991359 5.013739 3.782510 4.089164 31 H 3.317180 3.818460 0.988361 4.588616 6.201087 32 H 7.951159 4.787810 7.471764 3.279901 0.972666 33 H 6.194532 3.812684 4.565630 0.984958 3.301802 34 H 5.422903 8.190442 7.853977 10.700277 10.089515 35 H 5.136153 8.532076 7.396726 10.128871 9.617452 36 H 6.583063 11.057628 8.180032 13.276902 13.921956 37 H 2.093249 6.117737 4.011621 7.449611 7.665601 38 H 2.062373 6.800121 3.976021 8.505171 9.061675 39 H 4.862890 7.861186 7.118853 11.062392 11.029460 40 H 2.625524 5.606506 4.986363 8.170093 8.013812 41 H 5.637388 9.476582 8.051523 11.935102 11.766548 42 H 4.025607 8.290769 6.306563 10.120037 10.127245 43 H 6.119451 9.095128 8.059258 12.475116 12.702597 44 H 7.711852 10.969041 9.326833 14.217253 14.731785 11 12 13 14 15 11 O 0.000000 12 O 2.638199 0.000000 13 O 3.208562 3.551572 0.000000 14 O 9.380988 8.135994 7.174813 0.000000 15 O 7.168579 5.261594 5.272579 3.713037 0.000000 16 O 10.574288 9.503974 9.216043 3.585442 6.253387 17 O 4.330458 4.282299 3.034230 9.240693 6.516774 18 O 7.494065 8.548506 6.069723 12.095652 10.263332 19 N 3.586049 4.791364 2.352008 9.380098 7.363425 20 N 5.639774 6.342827 4.181738 10.498402 8.278881 21 C 4.568064 3.247517 2.404392 5.751268 3.030387 22 C 2.387862 3.622204 1.416101 8.556592 6.541815 23 C 3.103471 2.414298 1.429146 6.664399 4.294633 24 C 1.414976 2.468529 2.396272 9.051321 6.582260 25 C 2.427853 1.427902 2.372331 8.001811 5.199622 26 C 4.387618 4.981007 2.978099 9.594567 7.237099 27 C 6.307050 7.413983 4.903159 11.202137 9.329046 28 C 4.423134 6.025206 3.304913 10.054729 8.427178 29 C 5.686403 7.193177 4.451013 10.920422 9.332503 30 H 9.184322 8.450644 7.630640 2.994962 5.614807 31 H 8.689593 7.477726 6.078028 1.923647 2.990580 32 H 10.810629 9.355818 10.050098 5.226458 6.590396 33 H 10.831896 9.306060 8.931502 2.051882 4.696061 34 H 0.977233 1.976079 3.621234 9.156810 6.808952 35 H 3.170546 0.969490 4.297617 8.829353 5.715342 36 H 6.334526 6.732571 4.858884 10.819532 8.429653 37 H 4.908703 3.004425 3.348077 5.741190 2.512822 38 H 4.986551 3.817909 2.585307 6.336025 3.564462 39 H 2.336219 4.178724 2.068735 8.851083 7.188643 40 H 3.069966 2.453564 2.080605 6.327061 4.305520 41 H 2.078877 3.065343 3.235065 9.997179 7.341514 42 H 3.318235 2.091412 2.873898 8.304673 5.218765 43 H 4.241155 6.141398 3.429426 10.004643 8.644696 44 H 6.442658 8.134081 5.305106 11.558834 10.217217 16 17 18 19 20 16 O 0.000000 17 O 11.719271 0.000000 18 O 14.770215 4.569274 0.000000 19 N 11.529440 2.307777 4.061711 0.000000 20 N 13.106417 2.283926 2.286859 2.334872 0.000000 21 C 8.119192 3.694946 7.567377 4.366016 5.483035 22 C 10.411534 2.798292 5.526958 1.469016 3.692903 23 C 8.575512 3.400179 7.207385 3.476792 5.123328 24 C 10.709348 2.920108 6.426426 2.564429 4.405110 25 C 9.786631 2.949147 7.167775 3.462931 4.960306 26 C 12.034786 1.223399 3.591263 1.400189 1.378768 27 C 13.750694 3.619326 1.218537 2.846340 1.414355 28 C 12.139339 3.549118 3.576546 1.383223 2.675226 29 C 13.198990 4.070396 2.396196 2.408806 2.385866 30 H 1.971089 10.301840 13.055731 9.877508 11.503019 31 H 5.448600 7.789735 10.465025 8.098835 8.923113 32 H 2.665275 12.301726 15.920982 12.390164 14.017176 33 H 3.008749 10.882690 14.013110 11.195016 12.319398 34 H 10.198951 4.739754 8.291755 4.366041 6.322081 35 H 10.235192 4.410163 8.780748 5.241721 6.548351 36 H 13.578098 2.470649 2.482272 3.241290 1.014327 37 H 7.960976 4.290652 8.450268 5.237649 6.289040 38 H 8.990051 3.009121 6.807273 4.056357 4.733185 39 H 10.428296 3.842342 5.922550 2.053209 4.387127 40 H 7.830608 4.454064 8.101234 4.227261 6.092531 41 H 11.759563 2.673573 6.034929 2.635963 4.044279 42 H 10.369061 2.331313 6.836943 3.582559 4.558961 43 H 11.823085 4.385493 4.508594 2.081899 3.757090 44 H 13.759468 5.151966 2.704923 3.389669 3.376806 21 22 23 24 25 21 C 0.000000 22 C 3.579116 0.000000 23 C 1.513189 2.345127 0.000000 24 C 3.726442 1.546351 2.412792 0.000000 25 C 2.531464 2.433661 1.537226 1.549489 0.000000 26 C 4.316051 2.474708 3.809286 3.091275 3.590982 27 C 6.532060 4.311282 6.060305 5.252621 6.034944 28 C 5.509966 2.466317 4.609734 3.700897 4.756722 29 C 6.472152 3.730294 5.756572 4.874997 5.869308 30 H 6.878065 8.813463 7.197649 9.293136 8.532481 31 H 4.597897 7.494127 5.720693 8.102198 7.062017 32 H 8.673907 11.134782 9.093301 11.060758 9.992776 33 H 7.274539 10.284223 8.220525 10.587327 9.412284 34 H 4.474381 3.098972 3.110543 1.921097 2.308813 35 H 3.847321 4.239437 3.210500 2.915010 1.962948 36 H 5.789260 4.492279 5.634159 5.024583 5.383647 37 H 1.093355 4.374545 2.150104 4.175514 2.730986 38 H 1.093000 3.634727 2.146839 3.892835 2.834695 39 H 4.363494 1.094404 3.020872 2.144014 3.231429 40 H 2.151887 2.897958 1.098949 2.884857 2.159487 41 H 4.465837 2.203715 3.335383 1.096447 2.215361 42 H 2.608902 2.958072 2.180809 2.180590 1.090591 43 H 5.798840 2.578950 4.740216 3.851895 5.005558 44 H 7.408444 4.590973 6.662035 5.777552 6.843811 26 27 28 29 30 26 C 0.000000 27 C 2.518622 0.000000 28 C 2.418764 2.429808 0.000000 29 C 2.847077 1.455153 1.349343 0.000000 30 H 10.478081 12.039460 10.374411 11.411007 0.000000 31 H 8.138499 9.648054 8.791707 9.526076 4.498621 32 H 12.814227 14.840461 13.198948 14.359562 4.188679 33 H 11.360372 13.109804 11.956324 12.865072 3.640650 34 H 5.011392 7.109272 5.314452 6.575143 8.948445 35 H 5.239893 7.698152 6.523364 7.612520 9.279533 36 H 2.028587 2.072247 3.689443 3.306317 12.044720 37 H 5.096177 7.429914 6.456626 7.434385 6.950473 38 H 3.700098 5.855650 5.219998 6.007046 7.731214 39 H 3.338641 4.714717 2.465328 3.814362 8.757791 40 H 4.777533 6.926028 5.214049 6.450666 6.465099 41 H 2.864660 4.934966 3.751894 4.738961 10.362849 42 H 3.274622 5.792427 4.958876 5.894426 9.171189 43 H 3.359949 3.432115 1.084600 2.131037 10.014216 44 H 3.928646 2.187433 2.125603 1.081626 11.914254 31 32 33 34 35 31 H 0.000000 32 H 6.912763 0.000000 33 H 3.700752 4.104925 0.000000 34 H 8.582471 10.220006 10.466200 0.000000 35 H 8.128410 9.920032 9.906736 2.497248 0.000000 36 H 9.161930 14.430072 12.586904 6.933078 6.827810 37 H 4.763887 8.202770 7.010944 4.602087 3.462679 38 H 4.920784 9.622382 7.905497 5.018819 4.253873 39 H 7.940779 11.228016 10.596348 3.176358 4.869656 40 H 5.689464 8.293177 7.804331 2.917196 3.393379 41 H 8.948019 12.051154 11.525053 2.573033 3.191671 42 H 7.188177 10.551938 9.693761 3.242482 2.190974 43 H 8.904224 12.927056 11.904374 5.167208 6.736458 44 H 10.203889 15.036820 13.540420 7.369530 8.587454 36 37 38 39 40 36 H 0.000000 37 H 6.502627 0.000000 38 H 4.914061 1.791789 0.000000 39 H 5.284771 5.158097 4.565627 0.000000 40 H 6.668358 2.535095 3.054116 3.231684 0.000000 41 H 4.574633 4.859916 4.422171 2.820645 3.930663 42 H 4.793145 2.720276 2.529644 3.931360 3.036613 43 H 4.770794 6.746506 5.698931 2.104944 5.128775 44 H 4.219829 8.399907 6.983700 4.475860 7.272804 41 42 43 44 41 H 0.000000 42 H 2.395244 0.000000 43 H 4.085439 5.420580 0.000000 44 H 5.667176 6.934641 2.487599 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.779513 -0.699605 0.576093 2 15 0 -1.413315 -0.824949 -1.061878 3 15 0 -6.334509 0.316763 0.316420 4 8 0 -2.286508 -0.255820 0.273801 5 8 0 -4.715122 0.548721 0.085114 6 8 0 0.064034 -0.624444 -0.527651 7 8 0 -3.853571 -0.668987 2.157618 8 8 0 -1.601180 -2.400483 -0.944516 9 8 0 -6.734652 -0.731214 -0.804103 10 8 0 -6.997840 1.653679 -0.230695 11 8 0 3.448514 3.318154 1.159888 12 8 0 1.881446 3.385805 -0.961388 13 8 0 2.572245 0.279803 0.616337 14 8 0 -4.206743 -1.947434 -0.133778 15 8 0 -1.802836 -0.124618 -2.298315 16 8 0 -6.569260 -0.015563 1.748184 17 8 0 4.666252 0.191581 -1.577724 18 8 0 7.868113 -2.631675 0.051874 19 7 0 4.913329 0.075452 0.713848 20 7 0 6.249671 -1.206161 -0.708574 21 6 0 0.991965 0.271281 -1.195773 22 6 0 3.766289 0.960159 0.957979 23 6 0 1.713496 1.112627 -0.165592 24 6 0 3.770054 2.315900 0.214237 25 6 0 2.619298 2.172306 -0.813410 26 6 0 5.230818 -0.283370 -0.601818 27 6 0 6.985565 -1.836076 0.321992 28 6 0 5.559610 -0.518407 1.782941 29 6 0 6.554414 -1.420016 1.648066 30 1 0 -4.794205 -0.526346 2.436280 31 1 0 -2.557860 -2.630576 -0.851358 32 1 0 -7.286663 2.227319 0.499783 33 1 0 -6.066470 -1.453633 -0.846374 34 1 0 2.794395 3.892837 0.716208 35 1 0 2.241102 3.872377 -1.718888 36 1 0 6.494272 -1.468574 -1.657347 37 1 0 0.448765 0.914789 -1.893094 38 1 0 1.710326 -0.348206 -1.738766 39 1 0 3.786798 1.176785 2.030534 40 1 0 0.984028 1.617247 0.483195 41 1 0 4.736892 2.517831 -0.261835 42 1 0 3.010469 1.821542 -1.769097 43 1 0 5.209364 -0.194171 2.756878 44 1 0 7.045640 -1.853857 2.508528 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3203419 0.0472890 0.0451812 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3646.5826758523 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17375286 A.U. after 11 cycles Convg = 0.7598D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001227014 RMS 0.000202314 Step number 50 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.33D+00 RLast= 1.24D-01 DXMaxT set to 4.48D-01 Eigenvalues --- 0.00000 0.00231 0.00378 0.00409 0.00490 Eigenvalues --- 0.00587 0.00975 0.01093 0.01361 0.01444 Eigenvalues --- 0.02024 0.02458 0.02589 0.02618 0.02667 Eigenvalues --- 0.02723 0.02814 0.03004 0.03311 0.03451 Eigenvalues --- 0.03650 0.04370 0.04527 0.04708 0.04951 Eigenvalues --- 0.05299 0.05381 0.05454 0.05600 0.05741 Eigenvalues --- 0.05775 0.06013 0.06155 0.06579 0.06722 Eigenvalues --- 0.07415 0.07741 0.08622 0.08695 0.10796 Eigenvalues --- 0.11776 0.13269 0.13922 0.14550 0.14698 Eigenvalues --- 0.14934 0.15347 0.15491 0.15682 0.15915 Eigenvalues --- 0.15965 0.15999 0.16087 0.16145 0.16224 Eigenvalues --- 0.16494 0.16815 0.17346 0.17585 0.17903 Eigenvalues --- 0.18275 0.18722 0.18978 0.20550 0.21056 Eigenvalues --- 0.21809 0.21908 0.22146 0.22402 0.22480 Eigenvalues --- 0.23473 0.23598 0.23995 0.24574 0.24989 Eigenvalues --- 0.25174 0.25486 0.26335 0.28113 0.28382 Eigenvalues --- 0.30110 0.32965 0.33738 0.33896 0.33980 Eigenvalues --- 0.34308 0.34497 0.35178 0.36544 0.36878 Eigenvalues --- 0.38613 0.39925 0.41613 0.43632 0.45180 Eigenvalues --- 0.47840 0.48492 0.49441 0.50567 0.51343 Eigenvalues --- 0.51777 0.52280 0.53672 0.55646 0.56890 Eigenvalues --- 0.61030 0.61515 0.62422 0.65705 0.75288 Eigenvalues --- 0.77234 0.77904 0.82406 0.90298 0.91292 Eigenvalues --- 0.93744 0.94568 0.95372 0.96799 0.98289 Eigenvalues --- 0.99128 0.99491 0.99869 1.01464 1.02748 Eigenvalues --- 2.888351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.81441 0.27623 -1.09064 Cosine: 0.940 > 0.500 Length: 1.149 GDIIS step was calculated using 3 of the last 50 vectors. Iteration 1 RMS(Cart)= 0.18199778 RMS(Int)= 0.00394477 Iteration 2 RMS(Cart)= 0.01972181 RMS(Int)= 0.00002653 Iteration 3 RMS(Cart)= 0.00008584 RMS(Int)= 0.00001727 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001727 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99829 -0.00102 0.00278 0.00323 0.00601 3.00430 R2 3.09058 -0.00058 0.00180 0.00170 0.00351 3.09409 R3 2.99248 0.00089 -0.00154 -0.00181 -0.00335 2.98914 R4 2.83050 0.00030 -0.00115 -0.00077 -0.00192 2.82858 R5 3.20163 -0.00031 -0.00306 -0.00227 -0.00533 3.19630 R6 2.99279 0.00060 -0.00020 -0.00068 -0.00087 2.99192 R7 3.00661 0.00023 0.00025 -0.00016 0.00009 3.00670 R8 2.78436 -0.00062 0.00068 0.00074 0.00142 2.78578 R9 3.12218 0.00077 -0.00239 -0.00164 -0.00403 3.11815 R10 2.99624 0.00056 -0.00087 -0.00211 -0.00298 2.99326 R11 3.00382 0.00046 -0.00109 -0.00153 -0.00263 3.00120 R12 2.81277 -0.00046 0.00060 0.00070 0.00130 2.81407 R13 2.74483 -0.00006 -0.00087 -0.00145 -0.00231 2.74252 R14 1.87340 -0.00074 0.00134 0.00217 0.00351 1.87691 R15 1.86773 -0.00123 0.00190 0.00291 0.00481 1.87254 R16 1.86130 0.00072 -0.00228 -0.00279 -0.00507 1.85623 R17 1.83807 -0.00026 0.00004 -0.00008 -0.00004 1.83803 R18 2.67392 -0.00002 0.00027 0.00036 0.00064 2.67455 R19 1.84670 -0.00019 0.00020 0.00005 0.00024 1.84695 R20 2.69834 -0.00010 0.00049 0.00107 0.00156 2.69990 R21 1.83207 -0.00006 -0.00003 -0.00006 -0.00009 1.83198 R22 2.67604 0.00011 0.00004 -0.00071 -0.00066 2.67538 R23 2.70070 -0.00021 0.00057 0.00081 0.00137 2.70206 R24 2.31189 0.00002 0.00006 0.00044 0.00050 2.31239 R25 2.30270 -0.00003 -0.00001 -0.00009 -0.00009 2.30261 R26 2.77604 -0.00004 0.00031 0.00155 0.00186 2.77790 R27 2.64597 -0.00011 -0.00005 -0.00078 -0.00082 2.64515 R28 2.61391 0.00009 -0.00011 -0.00021 -0.00031 2.61360 R29 2.60549 0.00006 -0.00002 0.00005 0.00003 2.60552 R30 2.67274 0.00005 0.00012 0.00052 0.00064 2.67338 R31 1.91680 -0.00006 0.00003 0.00004 0.00006 1.91686 R32 2.85951 0.00011 -0.00007 0.00105 0.00098 2.86049 R33 2.06614 0.00002 0.00005 0.00009 0.00015 2.06629 R34 2.06547 -0.00004 0.00016 0.00006 0.00023 2.06570 R35 2.92218 0.00009 -0.00010 -0.00039 -0.00047 2.92171 R36 2.06812 -0.00004 0.00019 0.00026 0.00045 2.06857 R37 2.90494 0.00014 -0.00096 -0.00120 -0.00218 2.90275 R38 2.07671 0.00004 0.00007 0.00011 0.00018 2.07690 R39 2.92811 -0.00020 0.00008 -0.00017 -0.00009 2.92802 R40 2.07198 0.00006 -0.00026 -0.00005 -0.00031 2.07167 R41 2.06092 0.00004 -0.00009 -0.00024 -0.00033 2.06059 R42 2.74984 -0.00011 0.00000 -0.00016 -0.00016 2.74968 R43 2.54989 -0.00002 -0.00001 -0.00004 -0.00006 2.54983 R44 2.04960 -0.00007 0.00007 0.00011 0.00018 2.04978 R45 2.04398 -0.00002 0.00002 0.00009 0.00011 2.04409 A1 1.84173 0.00019 -0.00170 -0.00009 -0.00179 1.83994 A2 1.80172 -0.00012 -0.00112 -0.00143 -0.00256 1.79916 A3 1.99448 0.00003 0.00033 0.00087 0.00119 1.99568 A4 1.83207 -0.00034 -0.00068 -0.00061 -0.00130 1.83077 A5 1.90756 0.00013 0.00134 -0.00057 0.00077 1.90832 A6 2.06700 0.00008 0.00135 0.00157 0.00292 2.06992 A7 1.74397 -0.00020 0.00090 0.00270 0.00360 1.74757 A8 1.78610 -0.00002 0.00091 0.00084 0.00175 1.78785 A9 1.94513 0.00008 0.00008 -0.00190 -0.00182 1.94330 A10 1.78302 -0.00015 -0.00098 -0.00429 -0.00527 1.77775 A11 2.05952 0.00016 -0.00053 0.00081 0.00027 2.05980 A12 2.09597 0.00006 -0.00004 0.00203 0.00198 2.09795 A13 1.81441 0.00026 0.00215 0.00141 0.00357 1.81798 A14 1.81600 -0.00007 -0.00072 -0.00122 -0.00194 1.81406 A15 1.89716 -0.00025 0.00121 0.00093 0.00214 1.89930 A16 1.77966 -0.00013 -0.00083 0.00195 0.00112 1.78078 A17 2.08567 0.00017 -0.00246 -0.00307 -0.00553 2.08014 A18 2.04098 0.00002 0.00092 0.00026 0.00118 2.04216 A19 2.14269 0.00037 0.00186 0.00339 0.00525 2.14794 A20 1.99493 0.00016 0.00166 -0.00264 -0.00098 1.99395 A21 2.11630 -0.00017 0.00182 0.00496 0.00678 2.12309 A22 1.90486 0.00015 -0.00135 -0.00174 -0.00310 1.90176 A23 1.93027 0.00018 -0.00079 -0.00055 -0.00134 1.92893 A24 1.92187 -0.00033 0.00427 0.00294 0.00720 1.92907 A25 1.94062 -0.00018 0.00160 0.00204 0.00365 1.94426 A26 1.83923 0.00006 -0.00045 0.00047 0.00002 1.83925 A27 1.89210 -0.00003 0.00003 0.00000 0.00003 1.89213 A28 1.93765 0.00006 -0.00169 -0.00135 -0.00312 1.93453 A29 2.08007 -0.00004 -0.00007 -0.00017 -0.00033 2.07974 A30 2.08856 0.00002 -0.00093 -0.00133 -0.00234 2.08622 A31 2.10630 0.00003 -0.00015 0.00017 -0.00004 2.10626 A32 2.24740 -0.00003 0.00008 -0.00004 -0.00003 2.24736 A33 2.00840 0.00004 -0.00014 -0.00004 -0.00025 2.00815 A34 2.02736 -0.00001 0.00003 -0.00001 -0.00006 2.02730 A35 1.91171 0.00000 0.00276 0.00626 0.00901 1.92072 A36 1.91657 -0.00002 -0.00023 -0.00130 -0.00156 1.91501 A37 1.87431 -0.00002 -0.00255 -0.00657 -0.00912 1.86519 A38 1.92181 -0.00010 0.00007 -0.00002 0.00005 1.92186 A39 1.91767 0.00012 0.00000 0.00092 0.00094 1.91861 A40 1.92119 0.00002 -0.00009 0.00062 0.00052 1.92171 A41 1.90598 0.00014 -0.00154 -0.00143 -0.00297 1.90301 A42 1.88309 -0.00009 0.00011 0.00039 0.00047 1.88355 A43 1.92553 -0.00006 0.00158 0.00198 0.00357 1.92910 A44 2.03329 -0.00002 0.00037 0.00005 0.00043 2.03372 A45 1.84154 -0.00002 -0.00012 -0.00093 -0.00105 1.84049 A46 1.87316 0.00005 -0.00023 0.00014 -0.00010 1.87306 A47 1.91240 0.00008 -0.00054 0.00003 -0.00049 1.91191 A48 1.85273 0.00001 -0.00158 -0.00082 -0.00245 1.85028 A49 1.92137 -0.00003 0.00036 -0.00086 -0.00050 1.92087 A50 1.95773 0.00003 0.00058 0.00097 0.00158 1.95931 A51 1.91848 -0.00007 0.00108 0.00118 0.00224 1.92073 A52 1.90011 -0.00001 0.00002 -0.00061 -0.00059 1.89952 A53 1.87446 0.00002 -0.00051 -0.00185 -0.00236 1.87209 A54 1.91784 -0.00005 -0.00037 -0.00010 -0.00048 1.91736 A55 1.93918 -0.00002 0.00020 0.00013 0.00033 1.93951 A56 1.80897 0.00004 -0.00081 -0.00102 -0.00186 1.80711 A57 1.95244 0.00001 0.00066 0.00111 0.00178 1.95422 A58 1.96490 0.00000 0.00071 0.00152 0.00225 1.96715 A59 1.90183 -0.00000 0.00048 -0.00003 0.00047 1.90231 A60 1.95383 -0.00001 -0.00039 -0.00087 -0.00125 1.95259 A61 1.94751 0.00002 0.00034 0.00020 0.00052 1.94802 A62 1.79467 0.00001 -0.00095 -0.00090 -0.00191 1.79275 A63 1.93792 -0.00003 0.00039 0.00097 0.00138 1.93929 A64 1.92262 0.00001 0.00005 0.00057 0.00063 1.92325 A65 2.14769 0.00001 0.00018 0.00046 0.00063 2.14832 A66 2.14014 -0.00000 -0.00014 -0.00034 -0.00049 2.13965 A67 1.99525 -0.00001 -0.00006 -0.00014 -0.00019 1.99507 A68 2.10146 -0.00000 -0.00001 -0.00004 -0.00005 2.10141 A69 2.21841 -0.00002 0.00007 0.00015 0.00022 2.21864 A70 1.96331 0.00002 -0.00006 -0.00010 -0.00017 1.96314 A71 2.15805 -0.00003 0.00021 0.00010 0.00032 2.15838 A72 1.99853 -0.00002 0.00010 0.00005 0.00015 1.99868 A73 2.12655 0.00006 -0.00032 -0.00017 -0.00050 2.12605 A74 2.09506 0.00002 -0.00012 -0.00012 -0.00024 2.09483 A75 2.06657 -0.00000 0.00017 0.00044 0.00062 2.06719 A76 2.12154 -0.00002 -0.00005 -0.00032 -0.00037 2.12117 D1 -1.78184 -0.00025 -0.00200 -0.00869 -0.01069 -1.79253 D2 2.58287 0.00010 -0.00023 -0.00745 -0.00768 2.57520 D3 0.31425 0.00007 -0.00131 -0.00895 -0.01026 0.30399 D4 -3.13276 0.00026 0.00724 0.00013 0.00737 -3.12539 D5 -1.23606 0.00007 0.00509 -0.00172 0.00338 -1.23269 D6 0.99808 0.00003 0.00711 -0.00053 0.00658 1.00466 D7 2.69921 0.00010 0.00822 0.01208 0.02030 2.71951 D8 0.77356 0.00005 0.01073 0.01292 0.02365 0.79721 D9 -1.36022 0.00010 0.00864 0.01313 0.02177 -1.33845 D10 -2.71971 0.00014 0.00365 0.01047 0.01413 -2.70559 D11 -0.88885 -0.00008 0.00308 0.00690 0.00999 -0.87887 D12 1.37295 0.00003 0.00370 0.00882 0.01253 1.38547 D13 -2.05949 -0.00002 0.01603 0.06277 0.07879 -1.98070 D14 2.39034 0.00009 0.01506 0.06219 0.07725 2.46759 D15 0.05050 0.00002 0.01649 0.06278 0.07926 0.12976 D16 0.89764 0.00013 -0.00600 -0.00361 -0.00961 0.88804 D17 2.69800 -0.00012 -0.00507 -0.00171 -0.00678 2.69122 D18 -1.26671 0.00000 -0.00684 -0.00313 -0.00997 -1.27667 D19 -1.28750 -0.00028 -0.00988 0.01210 0.00222 -1.28529 D20 3.13855 -0.00021 -0.00947 0.00992 0.00046 3.13901 D21 0.95179 -0.00006 -0.01080 0.00983 -0.00096 0.95083 D22 0.77520 0.00018 0.01392 -0.00111 0.01281 0.78801 D23 2.65948 0.00014 0.01353 -0.00135 0.01218 2.67166 D24 -1.34266 0.00018 0.01214 -0.00153 0.01062 -1.33204 D25 -1.82293 0.00029 -0.00998 -0.01965 -0.02963 -1.85256 D26 2.57720 0.00007 -0.01181 -0.02144 -0.03325 2.54395 D27 0.26903 -0.00006 -0.00844 -0.01922 -0.02766 0.24137 D28 2.35914 -0.00038 -0.05074 -0.14058 -0.19130 2.16784 D29 0.24663 -0.00026 -0.05243 -0.14370 -0.19611 0.05052 D30 -1.84219 -0.00026 -0.05067 -0.13981 -0.19052 -2.03270 D31 -2.35993 -0.00010 -0.00218 0.00007 -0.00210 -2.36202 D32 -0.40339 -0.00006 -0.00358 -0.00214 -0.00572 -0.40911 D33 1.78282 -0.00010 -0.00278 -0.00016 -0.00294 1.77988 D34 -2.65034 0.00003 0.00532 0.00251 0.00780 -2.64254 D35 1.65971 0.00002 0.00640 0.00409 0.01051 1.67022 D36 -0.50420 0.00001 0.00637 0.00385 0.01022 -0.49398 D37 -2.33697 0.00006 -0.00831 -0.00116 -0.00945 -2.34642 D38 -0.11144 0.00006 -0.00881 -0.00180 -0.01059 -0.12203 D39 1.92979 0.00004 -0.00816 -0.00032 -0.00847 1.92132 D40 2.51662 -0.00001 0.01083 0.00590 0.01672 2.53334 D41 0.39906 -0.00009 0.01136 0.00520 0.01654 0.41560 D42 -1.65470 -0.00007 0.01204 0.00683 0.01887 -1.63583 D43 1.17354 -0.00005 0.00093 -0.00624 -0.00531 1.16823 D44 -0.96437 -0.00002 0.00177 -0.00562 -0.00383 -0.96820 D45 -3.04003 -0.00006 0.00194 -0.00515 -0.00320 -3.04322 D46 -1.83130 -0.00012 0.01078 0.00463 0.01539 -1.81591 D47 2.31398 -0.00010 0.01162 0.00525 0.01686 2.33084 D48 0.23832 -0.00014 0.01178 0.00572 0.01750 0.25582 D49 0.10872 -0.00010 0.00627 0.00678 0.01307 0.12179 D50 -3.04819 -0.00009 0.00518 0.00482 0.01002 -3.03817 D51 3.11213 -0.00002 -0.00373 -0.00432 -0.00805 3.10408 D52 -0.04477 -0.00001 -0.00483 -0.00628 -0.01111 -0.05588 D53 3.05197 0.00006 -0.00750 -0.00862 -0.01610 3.03587 D54 -0.09960 0.00008 -0.00877 -0.01004 -0.01880 -0.11840 D55 0.04923 -0.00002 0.00249 0.00244 0.00494 0.05417 D56 -3.10235 0.00001 0.00122 0.00103 0.00224 -3.10010 D57 -3.14002 0.00006 0.00553 0.00847 0.01400 -3.12602 D58 0.01681 0.00006 0.00661 0.01041 0.01703 0.03384 D59 -0.00680 0.00005 -0.00355 -0.00471 -0.00826 -0.01507 D60 -3.13316 0.00004 -0.00247 -0.00277 -0.00523 -3.13839 D61 -3.13481 -0.00007 -0.00486 -0.00730 -0.01216 3.13622 D62 0.00925 -0.00006 -0.00514 -0.00922 -0.01436 -0.00511 D63 0.01524 -0.00005 0.00430 0.00600 0.01031 0.02555 D64 -3.12388 -0.00004 0.00403 0.00408 0.00811 -3.11578 D65 1.17890 0.00001 -0.00252 0.00141 -0.00109 1.17781 D66 -3.05130 0.00009 -0.00447 0.00101 -0.00348 -3.05478 D67 -0.93470 0.00005 -0.00330 0.00172 -0.00159 -0.93629 D68 -2.99495 -0.00007 -0.00101 0.00378 0.00280 -2.99215 D69 -0.94197 0.00001 -0.00296 0.00338 0.00041 -0.94155 D70 1.17463 -0.00003 -0.00179 0.00409 0.00230 1.17693 D71 -0.87604 -0.00003 -0.00107 0.00514 0.00409 -0.87195 D72 1.17695 0.00005 -0.00301 0.00474 0.00170 1.17865 D73 -2.98964 0.00001 -0.00185 0.00544 0.00359 -2.98605 D74 1.81330 -0.00007 0.00173 -0.00349 -0.00175 1.81155 D75 -0.21627 -0.00005 0.00275 -0.00211 0.00066 -0.21562 D76 -2.33767 -0.00008 0.00205 -0.00388 -0.00183 -2.33950 D77 -2.32007 0.00002 0.00003 -0.00504 -0.00500 -2.32508 D78 1.93354 0.00004 0.00106 -0.00366 -0.00259 1.93094 D79 -0.18786 0.00001 0.00035 -0.00544 -0.00508 -0.19294 D80 -0.26162 0.00002 -0.00006 -0.00610 -0.00616 -0.26778 D81 -2.29120 0.00005 0.00096 -0.00472 -0.00375 -2.29494 D82 1.87059 0.00001 0.00026 -0.00650 -0.00623 1.86436 D83 -2.58658 0.00006 -0.00840 -0.00489 -0.01329 -2.59987 D84 -0.51106 0.00005 -0.00913 -0.00637 -0.01549 -0.52656 D85 1.54474 0.00005 -0.00942 -0.00576 -0.01518 1.52956 D86 1.60840 -0.00005 -0.00708 -0.00495 -0.01203 1.59637 D87 -2.59927 -0.00006 -0.00780 -0.00644 -0.01424 -2.61351 D88 -0.54346 -0.00006 -0.00809 -0.00583 -0.01393 -0.55739 D89 -0.51872 0.00002 -0.00884 -0.00666 -0.01550 -0.53423 D90 1.55679 0.00001 -0.00956 -0.00815 -0.01771 1.53908 D91 -2.67059 0.00002 -0.00985 -0.00753 -0.01740 -2.68799 D92 0.47106 -0.00004 0.00485 0.00676 0.01160 0.48266 D93 -1.56777 -0.00004 0.00500 0.00770 0.01269 -1.55508 D94 2.64884 -0.00002 0.00503 0.00680 0.01184 2.66068 D95 2.46982 -0.00002 0.00368 0.00407 0.00774 2.47756 D96 0.43099 -0.00002 0.00383 0.00501 0.00883 0.43982 D97 -1.63558 0.00000 0.00387 0.00411 0.00798 -1.62760 D98 -1.70034 0.00002 0.00435 0.00556 0.00991 -1.69043 D99 2.54402 0.00002 0.00450 0.00651 0.01100 2.55502 D100 0.47744 0.00004 0.00454 0.00561 0.01015 0.48759 D101 3.13604 0.00003 0.00160 0.00191 0.00351 3.13955 D102 -0.01112 0.00000 0.00227 0.00289 0.00515 -0.00596 D103 -0.00822 0.00002 0.00190 0.00399 0.00589 -0.00234 D104 3.12781 -0.00000 0.00256 0.00497 0.00753 3.13534 D105 -0.02011 0.00001 -0.00094 -0.00126 -0.00220 -0.02231 D106 3.12723 0.00004 -0.00162 -0.00227 -0.00390 3.12333 D107 3.13218 -0.00002 0.00042 0.00026 0.00068 3.13286 D108 -0.00367 0.00001 -0.00026 -0.00076 -0.00102 -0.00469 Item Value Threshold Converged? Maximum Force 0.001227 0.002500 YES RMS Force 0.000202 0.001667 YES Maximum Displacement 0.725814 0.010000 NO RMS Displacement 0.188467 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.884919 0.000000 3 P 2.760852 5.247411 0.000000 4 O 1.589808 1.691407 4.088757 0.000000 5 O 1.637320 3.765042 1.650054 2.567609 0.000000 6 O 4.002348 1.583254 6.529683 2.511851 4.968758 7 O 1.581784 4.038569 3.237456 2.483571 2.552324 8 O 3.156948 1.591078 5.611414 2.559584 4.417883 9 O 3.261878 5.351807 1.583963 4.608377 2.551590 10 O 4.064940 6.175154 1.588165 5.105819 2.550956 11 O 7.960884 6.634959 9.796332 6.538431 8.253098 12 O 6.963092 5.246572 8.597374 5.512367 7.006558 13 O 6.245936 4.426228 8.680619 4.724661 7.087767 14 O 1.496820 3.158344 3.142949 2.594185 2.558214 15 O 3.545075 1.474172 5.273226 2.617062 3.839622 16 O 3.102608 5.934402 1.489141 4.535802 2.554547 17 O 8.721542 6.262735 11.110929 7.149132 9.473729 18 O 11.724878 9.591629 14.394043 10.320318 12.859593 19 N 8.554524 6.640740 11.019190 7.054903 9.433989 20 N 10.056624 7.761306 12.632012 8.558043 11.039945 21 C 5.155401 2.650259 7.456932 3.594326 5.829205 22 C 7.505719 5.792338 9.830237 6.001363 8.242176 23 C 5.668501 3.720023 7.894502 4.091295 6.255183 24 C 7.905924 6.128413 9.976707 6.373276 8.363786 25 C 6.991601 4.975911 8.998799 5.432553 7.358937 26 C 9.006589 6.739757 11.497531 7.466165 9.882459 27 C 10.712231 8.628208 13.344212 9.280072 11.794889 28 C 9.197684 7.526155 11.712704 7.792198 10.188426 29 C 10.224832 8.450798 12.818725 8.842992 11.306872 30 H 2.123575 4.873648 2.747556 3.325926 2.591649 31 H 2.691046 2.149119 4.937253 2.637692 3.956990 32 H 4.579262 6.823051 2.143707 5.600991 3.109529 33 H 2.807627 4.739220 2.136582 4.141948 2.601701 34 H 7.697046 6.422671 9.343313 6.306533 7.812196 35 H 7.748011 5.903820 9.283687 6.312383 7.712270 36 H 10.521706 8.061120 13.086637 9.019978 11.489748 37 H 5.167783 2.670641 7.183707 3.687283 5.567058 38 H 5.994904 3.305004 8.377550 4.477431 6.776736 39 H 7.628558 6.291373 9.886469 6.221221 8.360076 40 H 5.057983 3.626784 7.125928 3.553814 5.510264 41 H 8.939552 7.010151 11.012067 7.387743 9.389403 42 H 7.532288 5.203237 9.587984 5.959352 7.941818 43 H 8.981664 7.624676 11.421377 7.652028 9.949004 44 H 10.838705 9.240760 13.434993 9.528826 11.971940 6 7 8 9 10 6 O 0.000000 7 O 4.740964 0.000000 8 O 2.464436 4.203258 0.000000 9 O 6.824456 4.125421 5.420394 0.000000 10 O 7.434405 4.574921 6.794910 2.465752 0.000000 11 O 5.457226 8.002612 7.866502 10.743764 10.131228 12 O 4.425686 7.503246 6.695521 9.316152 8.770079 13 O 2.909534 6.428304 5.244322 9.315201 9.447508 14 O 4.492339 2.647471 2.773549 2.888726 4.557261 15 O 2.621570 4.936822 2.657944 5.227754 5.888101 16 O 7.039684 2.818549 6.140979 2.650798 2.624444 17 O 4.814042 9.203454 6.972079 11.519754 11.759562 18 O 8.069264 11.824092 9.715908 14.791641 15.334658 19 N 5.068097 8.632458 7.277934 11.652353 11.776470 20 N 6.225769 10.317796 8.135802 13.044029 13.451090 21 C 1.451279 5.914186 3.754303 7.809814 8.138543 22 C 4.300234 7.570320 6.659584 10.567074 10.499401 23 C 2.429764 6.099026 4.885962 8.514096 8.498611 24 C 4.794596 8.121563 7.257409 10.746552 10.425475 25 C 3.803352 7.475089 6.226499 9.637821 9.403003 26 C 5.193735 9.299336 7.318802 11.975542 12.239908 27 C 7.073692 10.796319 8.873050 13.806902 14.245258 28 C 5.961211 9.073727 7.994253 12.392432 12.560167 29 C 6.884053 10.116346 8.747905 13.416176 13.730709 30 H 5.688186 0.993215 5.007355 3.766062 4.089510 31 H 3.312971 3.811771 0.990906 4.604655 6.204989 32 H 7.974361 4.795404 7.489631 3.272151 0.972646 33 H 6.228090 3.812131 4.598882 0.982275 3.303330 34 H 5.415574 7.845473 7.778798 10.295602 9.551223 35 H 5.132923 8.379149 7.347562 9.937630 9.361432 36 H 6.590923 10.905162 8.390197 13.400780 13.889514 37 H 2.091129 6.124060 3.991904 7.481500 7.695108 38 H 2.054687 6.768260 4.074801 8.609935 9.109787 39 H 4.867650 7.470343 7.135801 10.749367 10.564070 40 H 2.637906 5.368899 4.918639 7.898806 7.675594 41 H 5.649431 9.198859 8.100757 11.741181 11.427116 42 H 4.031006 8.160064 6.353747 10.079959 10.004551 43 H 6.116421 8.687154 8.126787 12.211131 12.265802 44 H 7.699199 10.600939 9.451996 14.066378 14.394743 11 12 13 14 15 11 O 0.000000 12 O 2.640012 0.000000 13 O 3.205891 3.554469 0.000000 14 O 9.129242 7.975471 7.076944 0.000000 15 O 6.996312 5.103326 5.233650 3.727195 0.000000 16 O 10.083031 9.249031 8.951490 3.591521 6.271794 17 O 4.331280 4.277018 3.033511 9.304501 6.635690 18 O 7.508826 8.549041 6.051727 12.154066 10.395331 19 N 3.587350 4.790896 2.350050 9.324510 7.387596 20 N 5.646315 6.340317 4.172499 10.565665 8.411483 21 C 4.559432 3.242273 2.404987 5.750395 3.042294 22 C 2.385853 3.623267 1.415751 8.426456 6.489625 23 C 3.092482 2.414408 1.429869 6.552961 4.210490 24 C 1.415312 2.468125 2.396198 8.902855 6.498234 25 C 2.427679 1.428728 2.369775 7.897446 5.125293 26 C 4.390870 4.977996 2.972412 9.623362 7.332016 27 C 6.319214 7.414321 4.887614 11.230599 9.435428 28 C 4.430095 6.026512 3.294083 9.963860 8.433753 29 C 5.697752 7.194826 4.435820 10.871750 9.379114 30 H 8.773563 8.257972 7.375233 2.985065 5.623270 31 H 8.582500 7.384964 6.084899 1.926311 2.996916 32 H 10.247283 9.060484 9.776285 5.234338 6.623073 33 H 10.516199 9.117004 8.827599 2.064594 4.750551 34 H 0.977361 1.978834 3.620275 8.892090 6.605544 35 H 3.183201 0.969444 4.297552 8.697090 5.583029 36 H 6.342596 6.729132 4.847644 10.934405 8.600827 37 H 4.897998 2.996003 3.348715 5.745521 2.496977 38 H 4.987700 3.813721 2.584864 6.412661 3.681552 39 H 2.334039 4.183030 2.071117 8.654382 7.090381 40 H 3.043925 2.457315 2.080955 6.129349 4.132092 41 H 2.079268 3.061965 3.236244 9.886105 7.298764 42 H 3.320626 2.092358 2.864632 8.280369 5.228226 43 H 4.245908 6.143864 3.421437 9.850077 8.602749 44 H 6.454747 8.136304 5.288697 11.486430 10.250375 16 17 18 19 20 16 O 0.000000 17 O 11.609813 0.000000 18 O 14.563686 4.569382 0.000000 19 N 11.230479 2.308007 4.061608 0.000000 20 N 12.944208 2.283863 2.287086 2.334376 0.000000 21 C 8.079732 3.718916 7.565092 4.376971 5.494860 22 C 10.056822 2.799535 5.526280 1.470000 3.692866 23 C 8.356571 3.407996 7.198842 3.477899 5.122954 24 C 10.355127 2.920405 6.436625 2.565386 4.409643 25 C 9.556674 2.946518 7.165544 3.460695 4.957531 26 C 11.850649 1.223663 3.591472 1.399755 1.378784 27 C 13.516649 3.619644 1.218487 2.846288 1.414693 28 C 11.766280 3.549003 3.576354 1.383056 2.674748 29 C 12.860944 4.070649 2.396204 2.408841 2.385936 30 H 1.964785 10.163385 12.798464 9.577222 11.299495 31 H 5.453641 7.940237 10.650153 8.178096 9.104391 32 H 2.665990 12.197447 15.722325 12.073691 13.859392 33 H 3.002883 10.985221 14.114058 11.136474 12.425925 34 H 9.727251 4.739978 8.304748 4.367381 6.327505 35 H 10.022008 4.399790 8.783017 5.240889 6.544228 36 H 13.483210 2.470139 2.482576 3.240742 1.014360 37 H 7.980489 4.314176 8.451709 5.247505 6.302359 38 H 9.003267 3.042248 6.810242 4.074800 4.752072 39 H 9.966964 3.843153 5.922362 2.053433 4.386852 40 H 7.528814 4.458031 8.086698 4.220299 6.087016 41 H 11.429323 2.677449 6.057606 2.639093 4.056607 42 H 10.237142 2.322867 6.829349 3.574948 4.550694 43 H 11.362640 4.385548 4.508348 2.081926 3.756744 44 H 13.373216 5.152274 2.705622 3.389524 3.377249 21 22 23 24 25 21 C 0.000000 22 C 3.582824 0.000000 23 C 1.513705 2.342917 0.000000 24 C 3.729623 1.546104 2.410016 0.000000 25 C 2.532275 2.431647 1.536071 1.549443 0.000000 26 C 4.331104 2.474955 3.811391 3.093650 3.588057 27 C 6.532707 4.310780 6.053546 5.261283 6.032696 28 C 5.509108 2.465355 4.602875 3.705870 4.754097 29 C 6.468705 3.729378 5.747745 4.882987 5.866954 30 H 6.832213 8.481203 7.002624 8.980336 8.332507 31 H 4.615063 7.496599 5.682660 8.074871 7.034919 32 H 8.654263 10.752669 8.864344 10.665232 9.742197 33 H 7.305455 10.132695 8.104899 10.411466 9.301709 34 H 4.463710 3.098116 3.100473 1.921497 2.309888 35 H 3.839043 4.241549 3.208787 2.919321 1.963666 36 H 5.800494 4.491993 5.633147 5.030133 5.380701 37 H 1.093433 4.376973 2.150649 4.177323 2.732392 38 H 1.093119 3.644887 2.148060 3.903913 2.837644 39 H 4.363604 1.094643 3.017580 2.143894 3.231247 40 H 2.154043 2.886584 1.099047 2.872012 2.158110 41 H 4.476930 2.204638 3.336432 1.096280 2.216782 42 H 2.615325 2.952212 2.180643 2.180881 1.090416 43 H 5.795158 2.577772 4.732442 3.855228 5.003165 44 H 7.401085 4.589472 6.650918 5.785730 6.841243 26 27 28 29 30 26 C 0.000000 27 C 2.518921 0.000000 28 C 2.418214 2.429540 0.000000 29 C 2.847107 1.455067 1.349312 0.000000 30 H 10.269012 11.767397 10.001318 11.056463 0.000000 31 H 8.278464 9.808066 8.855499 9.629524 4.486137 32 H 12.628042 14.607794 12.807214 14.011258 4.202686 33 H 11.415375 13.167638 11.852821 12.818699 3.624225 34 H 5.013937 7.119844 5.320506 6.585028 8.571058 35 H 5.234737 7.699776 6.526869 7.616829 9.119569 36 H 2.028469 2.072543 3.688871 3.306327 11.893127 37 H 5.111258 7.433361 6.456493 7.433033 6.967597 38 H 3.723226 5.862329 5.226233 6.010234 7.710959 39 H 3.338531 4.714498 2.464677 3.813804 8.336996 40 H 4.774180 6.912890 5.198231 6.433582 6.217400 41 H 2.872809 4.954466 3.762547 4.756040 10.065617 42 H 3.266058 5.784713 4.950990 5.886642 9.041660 43 H 3.359516 3.431809 1.084696 2.130801 9.571895 44 H 3.928736 2.187792 2.125410 1.081685 11.515788 31 32 33 34 35 31 H 0.000000 32 H 6.925151 0.000000 33 H 3.728236 4.102714 0.000000 34 H 8.448506 9.667538 10.132095 0.000000 35 H 8.051536 9.674719 9.756742 2.512812 0.000000 36 H 9.374265 14.350267 12.760922 6.939786 6.822164 37 H 4.749767 8.251534 7.054123 4.588468 3.451436 38 H 5.022308 9.665257 8.034084 5.016905 4.245550 39 H 7.900633 10.726678 10.354672 3.176359 4.876575 40 H 5.576811 7.965584 7.577149 2.894393 3.396554 41 H 8.959084 11.680835 11.395439 2.572410 3.193287 42 H 7.221068 10.420977 9.691693 3.247006 2.190126 43 H 8.920180 12.438602 11.715321 5.171702 6.742055 44 H 10.294977 14.637925 13.461985 7.380207 8.593397 36 37 38 39 40 36 H 0.000000 37 H 6.516522 0.000000 38 H 4.931371 1.792280 0.000000 39 H 5.284523 5.156831 4.572514 0.000000 40 H 6.663677 2.538434 3.056127 3.216746 0.000000 41 H 4.589705 4.869754 4.443657 2.819293 3.920475 42 H 4.785088 2.731911 2.535924 3.927510 3.038761 43 H 4.770336 6.742911 5.702538 2.103749 5.110401 44 H 4.220339 8.394834 6.983087 4.474604 7.252504 41 42 43 44 41 H 0.000000 42 H 2.399904 0.000000 43 H 4.092051 5.413390 0.000000 44 H 5.684588 6.926813 2.486853 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.687214 -0.756050 0.531544 2 15 0 -1.422781 -0.899546 -1.250172 3 15 0 -6.195193 0.397886 0.503702 4 8 0 -2.192899 -0.363300 0.157030 5 8 0 -4.587451 0.563271 0.171293 6 8 0 0.089838 -0.809690 -0.791255 7 8 0 -3.658080 -0.809186 2.112166 8 8 0 -1.684717 -2.468336 -1.207539 9 8 0 -6.728499 -0.568247 -0.632568 10 8 0 -6.820410 1.792719 0.072643 11 8 0 3.144815 3.287471 1.122303 12 8 0 1.740205 3.284140 -1.113032 13 8 0 2.483407 0.210763 0.510624 14 8 0 -4.220010 -1.938713 -0.215387 15 8 0 -1.838529 -0.109859 -2.423513 16 8 0 -6.352350 -0.001862 1.929550 17 8 0 4.726905 0.251318 -1.530762 18 8 0 7.911474 -2.457647 0.312951 19 7 0 4.817542 0.133321 0.772445 20 7 0 6.305244 -1.080378 -0.555332 21 6 0 1.012396 0.136826 -1.390592 22 6 0 3.609655 0.954611 0.937948 23 6 0 1.632744 1.006786 -0.318379 24 6 0 3.591341 2.312421 0.198722 25 6 0 2.526002 2.108702 -0.907771 26 6 0 5.240974 -0.204594 -0.518226 27 6 0 6.983688 -1.696092 0.522613 28 6 0 5.405455 -0.445847 1.882295 29 6 0 6.441636 -1.307565 1.815843 30 1 0 -4.577075 -0.657896 2.457182 31 1 0 -2.647245 -2.656037 -1.065404 32 1 0 -7.054099 2.331609 0.847902 33 1 0 -6.116634 -1.326884 -0.754860 34 1 0 2.494373 3.828937 0.633454 35 1 0 2.122420 3.782904 -1.851251 36 1 0 6.623359 -1.330766 -1.485405 37 1 0 0.483061 0.757454 -2.118756 38 1 0 1.788300 -0.449302 -1.889930 39 1 0 3.545587 1.166360 2.010002 40 1 0 0.845561 1.475162 0.288968 41 1 0 4.576664 2.572772 -0.205240 42 1 0 3.001274 1.776945 -1.831384 43 1 0 4.973673 -0.142771 2.830068 44 1 0 6.886174 -1.727661 2.708002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3121920 0.0484304 0.0466196 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3659.3627010875 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17382556 A.U. after 12 cycles Convg = 0.6978D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003377185 RMS 0.000524914 Step number 51 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.76D-01 RLast= 3.80D-01 DXMaxT set to 4.48D-01 Eigenvalues --- 0.00001 0.00206 0.00377 0.00408 0.00459 Eigenvalues --- 0.00515 0.00593 0.01092 0.01290 0.01461 Eigenvalues --- 0.01992 0.02459 0.02589 0.02618 0.02667 Eigenvalues --- 0.02724 0.02815 0.03003 0.03323 0.03439 Eigenvalues --- 0.03654 0.04355 0.04597 0.04717 0.04924 Eigenvalues --- 0.05285 0.05330 0.05439 0.05597 0.05742 Eigenvalues --- 0.05757 0.06036 0.06190 0.06587 0.06721 Eigenvalues --- 0.07458 0.07779 0.08435 0.08684 0.10703 Eigenvalues --- 0.11797 0.13294 0.13980 0.14547 0.14593 Eigenvalues --- 0.14915 0.15328 0.15449 0.15672 0.15871 Eigenvalues --- 0.15962 0.15995 0.16081 0.16142 0.16181 Eigenvalues --- 0.16454 0.16738 0.17248 0.17502 0.17891 Eigenvalues --- 0.18246 0.18714 0.18907 0.20544 0.21094 Eigenvalues --- 0.21738 0.21878 0.22123 0.22417 0.22483 Eigenvalues --- 0.23406 0.23524 0.23933 0.24557 0.24931 Eigenvalues --- 0.25082 0.25312 0.25840 0.26464 0.28141 Eigenvalues --- 0.28404 0.32948 0.33727 0.33895 0.33976 Eigenvalues --- 0.34309 0.34499 0.35172 0.36585 0.36874 Eigenvalues --- 0.38591 0.39799 0.41245 0.43575 0.45091 Eigenvalues --- 0.47496 0.48492 0.49269 0.50532 0.51342 Eigenvalues --- 0.51631 0.52154 0.53758 0.55521 0.56672 Eigenvalues --- 0.61022 0.61241 0.62296 0.65617 0.75283 Eigenvalues --- 0.77196 0.77897 0.82342 0.87783 0.91234 Eigenvalues --- 0.93755 0.94523 0.95329 0.96800 0.98278 Eigenvalues --- 0.99067 0.99481 0.99843 1.01285 1.02091 Eigenvalues --- 2.043061000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.790 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Maximum step size ( 0.448) exceeded in Quadratic search. -- Step size scaled by 0.728 Iteration 1 RMS(Cart)= 0.15812207 RMS(Int)= 0.00292146 Iteration 2 RMS(Cart)= 0.01943503 RMS(Int)= 0.00002664 Iteration 3 RMS(Cart)= 0.00010115 RMS(Int)= 0.00001003 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.00430 -0.00338 0.00000 -0.00417 -0.00417 3.00013 R2 3.09409 -0.00113 0.00000 -0.00037 -0.00037 3.09371 R3 2.98914 0.00228 0.00000 -0.00075 -0.00075 2.98839 R4 2.82858 0.00090 0.00000 0.00317 0.00317 2.83175 R5 3.19630 0.00071 0.00000 0.01245 0.01245 3.20874 R6 2.99192 0.00075 0.00000 -0.00355 -0.00355 2.98837 R7 3.00670 0.00020 0.00000 -0.00407 -0.00407 3.00263 R8 2.78578 -0.00148 0.00000 -0.00003 -0.00003 2.78576 R9 3.11815 0.00128 0.00000 0.00200 0.00200 3.12015 R10 2.99326 0.00184 0.00000 -0.00065 -0.00065 2.99260 R11 3.00120 0.00119 0.00000 0.00046 0.00046 3.00165 R12 2.81407 -0.00100 0.00000 0.00048 0.00048 2.81455 R13 2.74252 0.00018 0.00000 0.00027 0.00027 2.74279 R14 1.87691 -0.00185 0.00000 0.00110 0.00110 1.87801 R15 1.87254 -0.00338 0.00000 0.00079 0.00079 1.87333 R16 1.85623 0.00246 0.00000 0.00376 0.00376 1.85999 R17 1.83803 -0.00035 0.00000 0.00052 0.00052 1.83855 R18 2.67455 0.00007 0.00000 0.00036 0.00036 2.67491 R19 1.84695 -0.00024 0.00000 0.00007 0.00007 1.84702 R20 2.69990 -0.00071 0.00000 -0.00101 -0.00101 2.69889 R21 1.83198 -0.00010 0.00000 0.00025 0.00025 1.83223 R22 2.67538 0.00042 0.00000 0.00184 0.00183 2.67722 R23 2.70206 -0.00047 0.00000 -0.00078 -0.00078 2.70128 R24 2.31239 -0.00043 0.00000 -0.00048 -0.00048 2.31191 R25 2.30261 0.00003 0.00000 -0.00002 -0.00002 2.30259 R26 2.77790 -0.00016 0.00000 -0.00242 -0.00242 2.77547 R27 2.64515 0.00028 0.00000 0.00164 0.00165 2.64680 R28 2.61360 0.00032 0.00000 0.00019 0.00019 2.61379 R29 2.60552 0.00012 0.00000 -0.00013 -0.00013 2.60540 R30 2.67338 -0.00015 0.00000 -0.00043 -0.00043 2.67295 R31 1.91686 -0.00009 0.00000 0.00014 0.00014 1.91700 R32 2.86049 0.00017 0.00000 0.00066 0.00066 2.86114 R33 2.06629 0.00008 0.00000 -0.00030 -0.00030 2.06599 R34 2.06570 -0.00031 0.00000 -0.00033 -0.00033 2.06537 R35 2.92171 0.00030 0.00000 0.00096 0.00096 2.92267 R36 2.06857 -0.00017 0.00000 -0.00000 -0.00000 2.06857 R37 2.90275 0.00054 0.00000 0.00057 0.00058 2.90333 R38 2.07690 0.00002 0.00000 0.00013 0.00013 2.07703 R39 2.92802 -0.00046 0.00000 0.00148 0.00149 2.92951 R40 2.07167 0.00010 0.00000 -0.00041 -0.00041 2.07126 R41 2.06059 0.00002 0.00000 0.00038 0.00038 2.06097 R42 2.74968 -0.00010 0.00000 0.00048 0.00048 2.75016 R43 2.54983 0.00002 0.00000 -0.00008 -0.00008 2.54975 R44 2.04978 -0.00014 0.00000 0.00013 0.00013 2.04990 R45 2.04409 -0.00006 0.00000 0.00005 0.00005 2.04413 A1 1.83994 0.00035 0.00000 0.00615 0.00614 1.84607 A2 1.79916 0.00024 0.00000 0.00640 0.00639 1.80555 A3 1.99568 -0.00031 0.00000 -0.00249 -0.00248 1.99320 A4 1.83077 -0.00042 0.00000 0.00182 0.00179 1.83257 A5 1.90832 0.00024 0.00000 -0.00678 -0.00678 1.90154 A6 2.06992 -0.00006 0.00000 -0.00325 -0.00326 2.06667 A7 1.74757 0.00015 0.00000 0.00964 0.00964 1.75721 A8 1.78785 -0.00011 0.00000 -0.00136 -0.00135 1.78650 A9 1.94330 0.00006 0.00000 -0.00762 -0.00762 1.93568 A10 1.77775 -0.00020 0.00000 -0.00652 -0.00652 1.77123 A11 2.05980 0.00018 0.00000 0.00201 0.00202 2.06182 A12 2.09795 -0.00008 0.00000 0.00461 0.00461 2.10256 A13 1.81798 -0.00042 0.00000 -0.00599 -0.00599 1.81199 A14 1.81406 0.00034 0.00000 0.00083 0.00084 1.81490 A15 1.89930 -0.00027 0.00000 -0.00164 -0.00165 1.89765 A16 1.78078 -0.00031 0.00000 0.00995 0.00995 1.79073 A17 2.08014 0.00065 0.00000 0.00157 0.00156 2.08169 A18 2.04216 -0.00006 0.00000 -0.00488 -0.00490 2.03726 A19 2.14794 -0.00055 0.00000 -0.00096 -0.00096 2.14698 A20 1.99395 -0.00006 0.00000 -0.00763 -0.00763 1.98632 A21 2.12309 -0.00072 0.00000 0.00930 0.00930 2.13239 A22 1.90176 0.00081 0.00000 0.00278 0.00278 1.90455 A23 1.92893 0.00039 0.00000 0.00233 0.00233 1.93126 A24 1.92907 -0.00076 0.00000 -0.00637 -0.00637 1.92271 A25 1.94426 -0.00052 0.00000 -0.00177 -0.00177 1.94249 A26 1.83925 0.00030 0.00000 0.00123 0.00123 1.84049 A27 1.89213 0.00003 0.00000 0.00063 0.00063 1.89276 A28 1.93453 0.00028 0.00000 -0.00086 -0.00090 1.93363 A29 2.07974 0.00026 0.00000 -0.00077 -0.00078 2.07896 A30 2.08622 -0.00004 0.00000 0.00007 0.00006 2.08628 A31 2.10626 -0.00020 0.00000 -0.00052 -0.00053 2.10574 A32 2.24736 0.00001 0.00000 0.00044 0.00040 2.24776 A33 2.00815 0.00004 0.00000 -0.00010 -0.00014 2.00801 A34 2.02730 -0.00005 0.00000 0.00007 0.00004 2.02734 A35 1.92072 -0.00001 0.00000 0.00905 0.00903 1.92975 A36 1.91501 0.00009 0.00000 0.00208 0.00202 1.91703 A37 1.86519 -0.00008 0.00000 -0.01212 -0.01210 1.85308 A38 1.92186 -0.00014 0.00000 0.00394 0.00391 1.92577 A39 1.91861 0.00006 0.00000 -0.00470 -0.00468 1.91393 A40 1.92171 0.00008 0.00000 0.00137 0.00137 1.92308 A41 1.90301 0.00048 0.00000 -0.00223 -0.00222 1.90079 A42 1.88355 -0.00036 0.00000 -0.00009 -0.00011 1.88344 A43 1.92910 -0.00019 0.00000 0.00096 0.00096 1.93006 A44 2.03372 0.00008 0.00000 0.00104 0.00104 2.03476 A45 1.84049 -0.00013 0.00000 0.00211 0.00211 1.84259 A46 1.87306 0.00010 0.00000 -0.00167 -0.00166 1.87139 A47 1.91191 -0.00004 0.00000 -0.00368 -0.00368 1.90823 A48 1.85028 -0.00007 0.00000 -0.00184 -0.00186 1.84842 A49 1.92087 0.00004 0.00000 0.00201 0.00202 1.92289 A50 1.95931 0.00034 0.00000 -0.00167 -0.00167 1.95764 A51 1.92073 -0.00022 0.00000 0.00539 0.00539 1.92611 A52 1.89952 -0.00003 0.00000 -0.00042 -0.00041 1.89910 A53 1.87209 0.00021 0.00000 0.00131 0.00132 1.87341 A54 1.91736 -0.00027 0.00000 0.00109 0.00110 1.91846 A55 1.93951 -0.00004 0.00000 -0.00016 -0.00017 1.93934 A56 1.80711 0.00020 0.00000 -0.00060 -0.00061 1.80649 A57 1.95422 -0.00013 0.00000 -0.00070 -0.00070 1.95352 A58 1.96715 0.00004 0.00000 -0.00084 -0.00084 1.96631 A59 1.90231 -0.00006 0.00000 -0.00084 -0.00083 1.90148 A60 1.95259 0.00009 0.00000 0.00148 0.00148 1.95407 A61 1.94802 0.00008 0.00000 0.00063 0.00063 1.94866 A62 1.79275 0.00003 0.00000 0.00026 0.00025 1.79301 A63 1.93929 -0.00009 0.00000 -0.00078 -0.00078 1.93851 A64 1.92325 -0.00005 0.00000 -0.00081 -0.00081 1.92244 A65 2.14832 0.00004 0.00000 0.00000 0.00000 2.14832 A66 2.13965 -0.00009 0.00000 0.00011 0.00011 2.13976 A67 1.99507 0.00005 0.00000 -0.00009 -0.00009 1.99497 A68 2.10141 -0.00002 0.00000 0.00006 0.00006 2.10148 A69 2.21864 -0.00004 0.00000 0.00003 0.00004 2.21867 A70 1.96314 0.00006 0.00000 -0.00009 -0.00010 1.96303 A71 2.15838 0.00000 0.00000 0.00014 0.00013 2.15851 A72 1.99868 -0.00007 0.00000 -0.00025 -0.00024 1.99844 A73 2.12605 0.00007 0.00000 0.00009 0.00009 2.12614 A74 2.09483 0.00008 0.00000 0.00008 0.00007 2.09489 A75 2.06719 -0.00008 0.00000 -0.00032 -0.00031 2.06687 A76 2.12117 0.00001 0.00000 0.00025 0.00025 2.12142 D1 -1.79253 -0.00001 0.00000 -0.00290 -0.00289 -1.79542 D2 2.57520 0.00024 0.00000 -0.00944 -0.00946 2.56574 D3 0.30399 0.00035 0.00000 -0.00857 -0.00857 0.29542 D4 -3.12539 -0.00061 0.00000 -0.01908 -0.01909 3.13870 D5 -1.23269 -0.00038 0.00000 -0.00904 -0.00904 -1.24173 D6 1.00466 -0.00058 0.00000 -0.01600 -0.01599 0.98867 D7 2.71951 -0.00009 0.00000 -0.03205 -0.03204 2.68747 D8 0.79721 -0.00041 0.00000 -0.04175 -0.04176 0.75545 D9 -1.33845 -0.00034 0.00000 -0.03216 -0.03217 -1.37061 D10 -2.70559 0.00035 0.00000 0.01687 0.01686 -2.68873 D11 -0.87887 0.00016 0.00000 0.01232 0.01231 -0.86655 D12 1.38547 0.00002 0.00000 0.01243 0.01244 1.39792 D13 -1.98070 0.00004 0.00000 0.11433 0.11431 -1.86639 D14 2.46759 0.00017 0.00000 0.11477 0.11478 2.58238 D15 0.12976 0.00032 0.00000 0.11288 0.11289 0.24265 D16 0.88804 0.00001 0.00000 -0.00592 -0.00592 0.88211 D17 2.69122 0.00008 0.00000 0.00212 0.00212 2.69335 D18 -1.27667 0.00007 0.00000 0.00234 0.00235 -1.27432 D19 -1.28529 -0.00104 0.00000 0.05704 0.05703 -1.22825 D20 3.13901 -0.00068 0.00000 0.04797 0.04798 -3.09620 D21 0.95083 -0.00067 0.00000 0.05419 0.05419 1.00502 D22 0.78801 -0.00018 0.00000 -0.07520 -0.07519 0.71282 D23 2.67166 -0.00004 0.00000 -0.07281 -0.07283 2.59883 D24 -1.33204 0.00009 0.00000 -0.06920 -0.06918 -1.40123 D25 -1.85256 0.00007 0.00000 -0.03613 -0.03612 -1.88868 D26 2.54395 0.00051 0.00000 -0.03323 -0.03324 2.51071 D27 0.24137 -0.00005 0.00000 -0.04043 -0.04042 0.20095 D28 2.16784 -0.00028 0.00000 -0.19349 -0.19347 1.97438 D29 0.05052 -0.00015 0.00000 -0.20554 -0.20555 -0.15503 D30 -2.03270 -0.00026 0.00000 -0.20126 -0.20127 -2.23398 D31 -2.36202 -0.00028 0.00000 0.01189 0.01190 -2.35012 D32 -0.40911 -0.00007 0.00000 0.01240 0.01239 -0.39672 D33 1.77988 -0.00024 0.00000 0.01200 0.01200 1.79188 D34 -2.64254 0.00001 0.00000 -0.02463 -0.02463 -2.66717 D35 1.67022 -0.00003 0.00000 -0.02526 -0.02526 1.64496 D36 -0.49398 -0.00010 0.00000 -0.02578 -0.02578 -0.51977 D37 -2.34642 -0.00004 0.00000 -0.01361 -0.01361 -2.36003 D38 -0.12203 0.00014 0.00000 -0.01387 -0.01387 -0.13590 D39 1.92132 -0.00006 0.00000 -0.01540 -0.01540 1.90591 D40 2.53334 0.00011 0.00000 0.00742 0.00743 2.54076 D41 0.41560 -0.00022 0.00000 0.01253 0.01252 0.42812 D42 -1.63583 -0.00016 0.00000 0.01302 0.01302 -1.62281 D43 1.16823 0.00002 0.00000 0.00599 0.00598 1.17421 D44 -0.96820 0.00004 0.00000 0.00717 0.00717 -0.96103 D45 -3.04322 -0.00004 0.00000 0.00714 0.00713 -3.03609 D46 -1.81591 -0.00015 0.00000 0.01469 0.01468 -1.80123 D47 2.33084 -0.00013 0.00000 0.01587 0.01588 2.34672 D48 0.25582 -0.00021 0.00000 0.01584 0.01584 0.27166 D49 0.12179 -0.00019 0.00000 0.00785 0.00785 0.12964 D50 -3.03817 -0.00013 0.00000 0.00941 0.00941 -3.02876 D51 3.10408 -0.00001 0.00000 -0.00090 -0.00090 3.10318 D52 -0.05588 0.00006 0.00000 0.00066 0.00066 -0.05523 D53 3.03587 0.00014 0.00000 -0.00400 -0.00400 3.03187 D54 -0.11840 0.00022 0.00000 -0.00589 -0.00590 -0.12430 D55 0.05417 -0.00007 0.00000 0.00486 0.00486 0.05903 D56 -3.10010 0.00001 0.00000 0.00297 0.00297 -3.09714 D57 -3.12602 0.00003 0.00000 -0.01002 -0.01002 -3.13604 D58 0.03384 -0.00003 0.00000 -0.01157 -0.01157 0.02227 D59 -0.01507 0.00014 0.00000 0.00693 0.00693 -0.00814 D60 -3.13839 0.00007 0.00000 0.00538 0.00538 -3.13301 D61 3.13622 -0.00006 0.00000 0.01535 0.01535 -3.13162 D62 -0.00511 0.00003 0.00000 0.01526 0.01526 0.01015 D63 0.02555 -0.00016 0.00000 -0.00176 -0.00176 0.02379 D64 -3.11578 -0.00008 0.00000 -0.00185 -0.00185 -3.11763 D65 1.17781 -0.00007 0.00000 -0.00182 -0.00184 1.17597 D66 -3.05478 0.00001 0.00000 -0.00751 -0.00752 -3.06230 D67 -0.93629 0.00004 0.00000 -0.00538 -0.00540 -0.94169 D68 -2.99215 -0.00006 0.00000 0.00918 0.00920 -2.98296 D69 -0.94155 0.00003 0.00000 0.00350 0.00351 -0.93804 D70 1.17693 0.00006 0.00000 0.00562 0.00564 1.18257 D71 -0.87195 -0.00001 0.00000 0.01038 0.01038 -0.86157 D72 1.17865 0.00008 0.00000 0.00470 0.00470 1.18335 D73 -2.98605 0.00011 0.00000 0.00682 0.00682 -2.97923 D74 1.81155 -0.00025 0.00000 0.01086 0.01086 1.82240 D75 -0.21562 -0.00013 0.00000 0.00935 0.00934 -0.20627 D76 -2.33950 -0.00024 0.00000 0.01110 0.01110 -2.32840 D77 -2.32508 0.00015 0.00000 0.00857 0.00857 -2.31651 D78 1.93094 0.00028 0.00000 0.00706 0.00705 1.93800 D79 -0.19294 0.00016 0.00000 0.00881 0.00881 -0.18413 D80 -0.26778 0.00011 0.00000 0.01068 0.01068 -0.25710 D81 -2.29494 0.00023 0.00000 0.00917 0.00917 -2.28577 D82 1.86436 0.00012 0.00000 0.01093 0.01093 1.87528 D83 -2.59987 0.00005 0.00000 -0.00763 -0.00763 -2.60749 D84 -0.52656 0.00014 0.00000 -0.00617 -0.00616 -0.53272 D85 1.52956 0.00005 0.00000 -0.00733 -0.00733 1.52223 D86 1.59637 -0.00005 0.00000 -0.00105 -0.00105 1.59532 D87 -2.61351 0.00004 0.00000 0.00042 0.00042 -2.61309 D88 -0.55739 -0.00004 0.00000 -0.00075 -0.00075 -0.55814 D89 -0.53423 0.00003 0.00000 -0.00648 -0.00648 -0.54070 D90 1.53908 0.00012 0.00000 -0.00501 -0.00501 1.53407 D91 -2.68799 0.00004 0.00000 -0.00618 -0.00618 -2.69417 D92 0.48266 -0.00026 0.00000 -0.00364 -0.00364 0.47901 D93 -1.55508 -0.00024 0.00000 -0.00349 -0.00349 -1.55857 D94 2.66068 -0.00013 0.00000 -0.00235 -0.00235 2.65834 D95 2.47756 -0.00004 0.00000 -0.00197 -0.00197 2.47558 D96 0.43982 -0.00002 0.00000 -0.00181 -0.00182 0.43800 D97 -1.62760 0.00010 0.00000 -0.00068 -0.00068 -1.62828 D98 -1.69043 -0.00004 0.00000 -0.00365 -0.00365 -1.69408 D99 2.55502 -0.00002 0.00000 -0.00349 -0.00349 2.55152 D100 0.48759 0.00010 0.00000 -0.00235 -0.00235 0.48524 D101 3.13955 0.00006 0.00000 -0.00844 -0.00844 3.13111 D102 -0.00596 -0.00001 0.00000 -0.00621 -0.00621 -0.01217 D103 -0.00234 -0.00003 0.00000 -0.00834 -0.00834 -0.01068 D104 3.13534 -0.00010 0.00000 -0.00611 -0.00611 3.12922 D105 -0.02231 0.00005 0.00000 -0.00054 -0.00054 -0.02285 D106 3.12333 0.00012 0.00000 -0.00284 -0.00284 3.12049 D107 3.13286 -0.00003 0.00000 0.00149 0.00149 3.13435 D108 -0.00469 0.00004 0.00000 -0.00081 -0.00081 -0.00550 Item Value Threshold Converged? Maximum Force 0.003377 0.002500 NO RMS Force 0.000525 0.001667 YES Maximum Displacement 0.540070 0.010000 NO RMS Displacement 0.165701 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.888090 0.000000 3 P 2.754747 5.245532 0.000000 4 O 1.587600 1.697995 4.088175 0.000000 5 O 1.637123 3.775823 1.651113 2.571690 0.000000 6 O 4.008076 1.581377 6.539351 2.525722 4.989208 7 O 1.581389 4.045225 3.237832 2.487811 2.553614 8 O 3.151720 1.588925 5.586085 2.561796 4.413841 9 O 3.209093 5.304186 1.583616 4.563829 2.546200 10 O 4.061925 6.169527 1.588406 5.113390 2.552827 11 O 7.622350 6.518508 9.366907 6.265338 7.846189 12 O 6.765316 5.159655 8.360972 5.344916 6.772683 13 O 6.018017 4.359781 8.427891 4.517221 6.842666 14 O 1.498497 3.154382 3.118006 2.591628 2.553239 15 O 3.546816 1.474158 5.272000 2.615866 3.847984 16 O 3.122968 5.955994 1.489394 4.552698 2.554128 17 O 8.634442 6.320284 11.013636 7.059965 9.375627 18 O 11.571156 9.630564 14.208956 10.178945 12.687153 19 N 8.313943 6.608272 10.733177 6.845570 9.164402 20 N 9.918625 7.798761 12.473196 8.426217 10.887592 21 C 5.116797 2.655554 7.426422 3.551232 5.799996 22 C 7.224544 5.717898 9.498576 5.758504 7.925813 23 C 5.475999 3.643396 7.685703 3.911015 6.047057 24 C 7.638284 6.051169 9.653470 6.144076 8.052840 25 C 6.804166 4.917803 8.784201 5.263752 7.146209 26 C 8.857133 6.764250 11.324042 7.326542 9.715404 27 C 10.530296 8.645786 13.126535 9.116825 11.592241 28 C 8.904456 7.469429 11.358896 7.545903 9.861970 29 C 9.963187 8.419392 12.500794 8.621693 11.015798 30 H 2.125581 4.879756 2.743501 3.324557 2.579211 31 H 2.683174 2.149076 4.902080 2.637269 3.946133 32 H 4.601383 6.848464 2.142933 5.641065 3.126651 33 H 2.715410 4.636904 2.133344 4.043360 2.559818 34 H 7.366565 6.292978 8.922759 6.040928 7.410510 35 H 7.597099 5.855830 9.101791 6.185889 7.532767 36 H 10.440352 8.133989 12.998345 8.931396 11.400536 37 H 5.187681 2.688703 7.221767 3.702659 5.607189 38 H 5.998879 3.372375 8.397816 4.464887 6.794397 39 H 7.270355 6.178914 9.453228 5.924631 7.952808 40 H 4.794626 3.493044 6.835420 3.315427 5.217569 41 H 8.691687 6.952480 10.710252 7.174793 9.100581 42 H 7.414310 5.192877 9.461803 5.844989 7.813675 43 H 8.622488 7.528650 10.983407 7.359726 9.548409 44 H 10.545776 9.194467 13.073144 9.287589 11.645427 6 7 8 9 10 6 O 0.000000 7 O 4.753731 0.000000 8 O 2.454783 4.199933 0.000000 9 O 6.779096 4.070806 5.331635 0.000000 10 O 7.454498 4.598161 6.759067 2.475566 0.000000 11 O 5.472870 7.624042 7.799831 10.350365 9.699977 12 O 4.431748 7.306525 6.640540 9.091529 8.534857 13 O 2.914063 6.151512 5.235691 9.068975 9.210561 14 O 4.485153 2.645996 2.759660 2.797599 4.517756 15 O 2.621515 4.940723 2.659550 5.205387 5.871795 16 O 7.068901 2.839677 6.154030 2.651921 2.620924 17 O 4.839224 9.030613 7.108803 11.468090 11.666843 18 O 8.067850 11.540227 9.857860 14.665354 15.156087 19 N 5.072996 8.298288 7.323349 11.404836 11.500154 20 N 6.226742 10.068092 8.267177 12.937685 13.299306 21 C 1.451421 5.860789 3.782756 7.761055 8.118070 22 C 4.306250 7.219744 6.650127 10.263723 10.178779 23 C 2.437810 5.890997 4.854752 8.302853 8.303024 24 C 4.802191 7.801829 7.238610 10.457686 10.106293 25 C 3.808478 7.259269 6.215539 9.442191 9.194530 26 C 5.204844 9.053567 7.428312 11.847369 12.073126 27 C 7.069876 10.492069 8.986816 13.641630 14.035661 28 C 5.952558 8.671209 8.015458 12.077317 12.219110 29 C 6.872720 9.733542 8.802652 13.142537 13.424237 30 H 5.698978 0.993798 5.011286 3.725010 4.103188 31 H 3.306211 3.803919 0.991325 4.503216 6.154456 32 H 8.033306 4.849601 7.483383 3.271735 0.972919 33 H 6.121586 3.729582 4.469166 0.984262 3.295405 34 H 5.424855 7.496441 7.690366 9.905692 9.125528 35 H 5.149277 8.217571 7.329756 9.777859 9.179022 36 H 6.598224 10.709872 8.561712 13.371647 13.806446 37 H 2.092575 6.141411 4.007782 7.494891 7.742762 38 H 2.045703 6.726468 4.181381 8.631835 9.137938 39 H 4.870920 7.036573 7.084603 10.346176 10.142933 40 H 2.655336 5.120614 4.822985 7.596158 7.401823 41 H 5.652442 8.886453 8.106765 11.484151 11.127109 42 H 4.030301 7.999388 6.392306 9.979620 9.884865 43 H 6.102871 8.218335 8.099397 11.807571 11.843517 44 H 7.682684 10.179593 9.489649 13.747790 14.045544 11 12 13 14 15 11 O 0.000000 12 O 2.642758 0.000000 13 O 3.214042 3.554198 0.000000 14 O 8.853963 7.805788 6.913253 0.000000 15 O 6.859009 4.990932 5.180130 3.726338 0.000000 16 O 9.615014 9.001561 8.675562 3.614225 6.287048 17 O 4.321681 4.281584 3.040338 9.310076 6.741694 18 O 7.506101 8.554170 6.046376 12.123035 10.492613 19 N 3.585169 4.793596 2.347919 9.177980 7.383533 20 N 5.643953 6.346056 4.166718 10.538035 8.504060 21 C 4.563197 3.239634 2.401816 5.733400 3.065550 22 C 2.387574 3.623391 1.416721 8.224787 6.426302 23 C 3.096797 2.413518 1.429456 6.403096 4.134639 24 C 1.415502 2.469588 2.397287 8.705603 6.423237 25 C 2.429422 1.428192 2.368044 7.760761 5.069883 26 C 4.385700 4.982407 2.972390 9.573172 7.400813 27 C 6.318191 7.419273 4.880758 11.163354 9.504461 28 C 4.433880 6.029369 3.285038 9.768857 8.405382 29 C 5.700738 7.198700 4.425867 10.716762 9.386382 30 H 8.333511 8.023484 7.076791 2.998444 5.623879 31 H 8.453002 7.293996 6.033615 1.909718 3.000182 32 H 9.820219 8.849049 9.556655 5.214832 6.630627 33 H 10.098233 8.844457 8.543744 1.942790 4.676000 34 H 0.977400 1.981188 3.622219 8.611140 6.444509 35 H 3.168155 0.969574 4.296883 8.577598 5.523155 36 H 6.337609 6.735242 4.844766 10.968475 8.738623 37 H 4.904019 2.995758 3.347381 5.763834 2.529128 38 H 4.986562 3.810975 2.572254 6.463886 3.795489 39 H 2.332841 4.177860 2.072634 8.377207 6.977929 40 H 3.045418 2.457835 2.082081 5.898350 3.974093 41 H 2.079150 3.064325 3.233413 9.716010 7.253721 42 H 3.321399 2.092483 2.858869 8.218804 5.243736 43 H 4.253577 6.145478 3.411258 9.583340 8.524574 44 H 6.459981 8.140162 5.277538 11.300131 10.240781 16 17 18 19 20 16 O 0.000000 17 O 11.466834 0.000000 18 O 14.311071 4.569034 0.000000 19 N 10.892084 2.308570 4.061914 0.000000 20 N 12.727360 2.283655 2.286917 2.334986 0.000000 21 C 8.048182 3.746267 7.571503 4.381796 5.502596 22 C 9.683566 2.799078 5.525130 1.468717 3.691380 23 C 8.138582 3.425950 7.201801 3.480316 5.127392 24 C 9.993175 2.911558 6.437238 2.565569 4.409775 25 C 9.319680 2.953333 7.170861 3.464471 4.963382 26 C 11.626013 1.223409 3.591376 1.400626 1.378716 27 C 13.234584 3.619364 1.218478 2.846681 1.414466 28 C 11.350470 3.549268 3.576542 1.383158 2.674867 29 C 12.476090 4.070609 2.396450 2.408981 2.385881 30 H 1.982117 9.973461 12.491519 9.210267 11.030072 31 H 5.462203 8.056571 10.768536 8.178384 9.211777 32 H 2.654909 12.100700 15.524734 11.793671 13.695891 33 H 3.027375 10.898279 13.972850 10.864339 12.294905 34 H 9.278909 4.735036 8.304783 4.365589 6.328352 35 H 9.820217 4.402164 8.786935 5.239211 6.549502 36 H 13.337011 2.469907 2.482453 3.241447 1.014433 37 H 8.020298 4.338009 8.457823 5.252583 6.309695 38 H 9.009042 3.070339 6.814112 4.075270 4.757095 39 H 9.485356 3.842351 5.924641 2.053920 4.388038 40 H 7.241693 4.472190 8.084422 4.216821 6.087286 41 H 11.080035 2.653629 6.057390 2.638540 4.054201 42 H 10.082538 2.331476 6.837504 3.580615 4.559119 43 H 10.859027 4.385954 4.508662 2.081908 3.756910 44 H 12.938601 5.152265 2.705639 3.389748 3.377060 21 22 23 24 25 21 C 0.000000 22 C 3.583178 0.000000 23 C 1.514052 2.342645 0.000000 24 C 3.730042 1.546612 2.411113 0.000000 25 C 2.531397 2.432078 1.536376 1.550229 0.000000 26 C 4.344822 2.474019 3.820230 3.090418 3.593699 27 C 6.536110 4.309526 6.054761 5.263057 6.037717 28 C 5.503819 2.464365 4.597821 3.711255 4.757010 29 C 6.464038 3.728130 5.743365 4.887927 5.870631 30 H 6.772571 8.093656 6.772662 8.617249 8.086603 31 H 4.634584 7.435365 5.616637 8.007408 6.990177 32 H 8.661641 10.437195 8.694860 10.351133 9.549728 33 H 7.199786 9.800779 7.846026 10.090262 9.061238 34 H 4.462133 3.096456 3.098860 1.922547 2.310172 35 H 3.849307 4.235888 3.213318 2.909805 1.963708 36 H 5.814749 4.490755 5.641603 5.027871 5.387106 37 H 1.093274 4.378490 2.153653 4.179200 2.732986 38 H 1.092946 3.639598 2.144839 3.899855 2.834715 39 H 4.359050 1.094641 3.011312 2.143083 3.227532 40 H 2.158303 2.881488 1.099118 2.870042 2.158123 41 H 4.474896 2.204426 3.336011 1.096062 2.216722 42 H 2.613257 2.952528 2.180503 2.181136 1.090619 43 H 5.784100 2.577305 4.722950 3.862942 5.004625 44 H 7.392620 4.588573 6.644035 5.792320 6.844622 26 27 28 29 30 26 C 0.000000 27 C 2.518895 0.000000 28 C 2.418697 2.429774 0.000000 29 C 2.847311 1.455320 1.349271 0.000000 30 H 10.000977 11.437382 9.559503 10.637569 0.000000 31 H 8.358487 9.891297 8.824427 9.639032 4.488389 32 H 12.455106 14.383229 12.458220 13.691828 4.238657 33 H 11.258356 12.984792 11.520717 12.531029 3.575922 34 H 5.011896 7.120850 5.322467 6.587583 8.160439 35 H 5.236767 7.703270 6.526004 7.618180 8.922481 36 H 2.028380 2.072419 3.689139 3.306430 11.684503 37 H 5.123443 7.436957 6.453140 7.429936 6.980062 38 H 3.734313 5.862463 5.216435 6.001396 7.669395 39 H 3.339009 4.716801 2.467881 3.816907 7.853888 40 H 4.778612 6.908758 5.186335 6.422593 5.938849 41 H 2.862735 4.956670 3.772959 4.765696 9.709729 42 H 3.273671 5.792437 4.956137 5.892951 8.860116 43 H 3.360085 3.432146 1.084762 2.130871 9.053915 44 H 3.928970 2.187843 2.125539 1.081709 11.052391 31 32 33 34 35 31 H 0.000000 32 H 6.900296 0.000000 33 H 3.593133 4.095833 0.000000 34 H 8.299510 9.252216 9.713570 0.000000 35 H 8.004580 9.509016 9.547647 2.499617 0.000000 36 H 9.532739 14.253264 12.705312 6.939255 6.828622 37 H 4.770072 8.330248 7.001611 4.590391 3.467207 38 H 5.124553 9.709774 8.005291 5.012987 4.256326 39 H 7.784597 10.308116 9.930875 3.168963 4.863891 40 H 5.434621 7.728555 7.227041 2.889133 3.400982 41 H 8.920867 11.378919 11.106960 2.577499 3.183010 42 H 7.239024 10.311937 9.543492 3.248656 2.196218 43 H 8.829172 12.009050 11.298896 5.174764 6.739138 44 H 10.282741 14.273064 13.134765 7.384104 8.594672 36 37 38 39 40 36 H 0.000000 37 H 6.529432 0.000000 38 H 4.944570 1.792864 0.000000 39 H 5.285398 5.153573 4.564008 0.000000 40 H 6.668799 2.548524 3.056261 3.202660 0.000000 41 H 4.581522 4.868700 4.436918 2.821889 3.918239 42 H 4.793970 2.729692 2.532714 3.925469 3.039532 43 H 4.770655 6.734765 5.687220 2.108074 5.092787 44 H 4.220246 8.388414 6.970491 4.478528 7.238277 41 42 43 44 41 H 0.000000 42 H 2.398575 0.000000 43 H 4.107305 5.416985 0.000000 44 H 5.697732 6.932905 2.487172 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.567259 -0.765572 0.516246 2 15 0 -1.428503 -0.953477 -1.415457 3 15 0 -6.039454 0.441098 0.660571 4 8 0 -2.088738 -0.417650 0.054292 5 8 0 -4.447689 0.588186 0.247261 6 8 0 0.112588 -0.956177 -1.060798 7 8 0 -3.446266 -0.869180 2.089592 8 8 0 -1.761349 -2.506964 -1.391523 9 8 0 -6.624744 -0.543629 -0.432859 10 8 0 -6.674397 1.836662 0.245501 11 8 0 2.886075 3.252738 1.071129 12 8 0 1.616357 3.208520 -1.246204 13 8 0 2.379347 0.151146 0.397765 14 8 0 -4.190643 -1.907297 -0.227628 15 8 0 -1.882629 -0.108896 -2.535098 16 8 0 -6.127265 0.066719 2.099467 17 8 0 4.762917 0.314516 -1.482544 18 8 0 7.900463 -2.308800 0.554636 19 7 0 4.688964 0.164061 0.819931 20 7 0 6.305377 -0.985497 -0.412092 21 6 0 1.028063 0.040793 -1.584803 22 6 0 3.442997 0.936903 0.906029 23 6 0 1.547247 0.924207 -0.470181 24 6 0 3.421076 2.298517 0.172862 25 6 0 2.432820 2.063277 -0.998131 26 6 0 5.215786 -0.141228 -0.441421 27 6 0 6.929123 -1.588670 0.704974 28 6 0 5.212121 -0.415467 1.961676 29 6 0 6.279305 -1.241087 1.959916 30 1 0 -4.329042 -0.665580 2.498110 31 1 0 -2.720278 -2.656011 -1.189124 32 1 0 -6.894424 2.371448 1.027910 33 1 0 -5.984606 -1.269142 -0.613487 34 1 0 2.239345 3.767476 0.549502 35 1 0 2.034941 3.738910 -1.941580 36 1 0 6.700936 -1.207948 -1.319354 37 1 0 0.524223 0.644259 -2.344555 38 1 0 1.857621 -0.512760 -2.031952 39 1 0 3.296289 1.140145 1.971585 40 1 0 0.710432 1.358600 0.094712 41 1 0 4.419068 2.594967 -0.169891 42 1 0 2.976216 1.755244 -1.892159 43 1 0 4.701717 -0.142491 2.879107 44 1 0 6.671980 -1.660410 2.876468 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3023862 0.0499781 0.0485196 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3677.7607893056 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17364941 A.U. after 12 cycles Convg = 0.8023D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006039126 RMS 0.000846327 Step number 52 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.48D+00 RLast= 4.48D-01 DXMaxT set to 2.24D-01 Eigenvalues --- 0.00016 0.00227 0.00362 0.00398 0.00418 Eigenvalues --- 0.00561 0.00790 0.01110 0.01280 0.01333 Eigenvalues --- 0.02007 0.02373 0.02542 0.02619 0.02666 Eigenvalues --- 0.02672 0.02793 0.02999 0.03250 0.03446 Eigenvalues --- 0.03599 0.04188 0.04348 0.04691 0.04835 Eigenvalues --- 0.05279 0.05309 0.05354 0.05598 0.05719 Eigenvalues --- 0.05739 0.05968 0.06068 0.06426 0.06595 Eigenvalues --- 0.06750 0.07629 0.08176 0.08694 0.10721 Eigenvalues --- 0.11867 0.13288 0.13999 0.14518 0.14570 Eigenvalues --- 0.14935 0.15316 0.15401 0.15608 0.15728 Eigenvalues --- 0.15957 0.15993 0.16012 0.16119 0.16181 Eigenvalues --- 0.16456 0.16897 0.17075 0.17617 0.17773 Eigenvalues --- 0.18163 0.18279 0.18887 0.20507 0.20990 Eigenvalues --- 0.21574 0.21967 0.22102 0.22283 0.22436 Eigenvalues --- 0.23215 0.23470 0.23759 0.24347 0.24748 Eigenvalues --- 0.25001 0.25209 0.26167 0.27797 0.28397 Eigenvalues --- 0.31510 0.33058 0.33724 0.33898 0.33981 Eigenvalues --- 0.34308 0.34528 0.35180 0.36424 0.36991 Eigenvalues --- 0.38579 0.40031 0.41016 0.43373 0.45215 Eigenvalues --- 0.47541 0.48491 0.49310 0.50560 0.51337 Eigenvalues --- 0.51651 0.52159 0.53753 0.55775 0.57129 Eigenvalues --- 0.61034 0.61542 0.62542 0.66038 0.75333 Eigenvalues --- 0.77174 0.77901 0.82343 0.86614 0.91528 Eigenvalues --- 0.93755 0.94606 0.95311 0.96806 0.98285 Eigenvalues --- 0.98913 0.99490 0.99854 1.01357 1.03408 Eigenvalues --- 1.419741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.39733 0.60267 Cosine: 0.982 > 0.970 Length: 1.133 GDIIS step was calculated using 2 of the last 52 vectors. Maximum step size ( 0.224) exceeded in Quadratic search. -- Step size scaled by 0.360 Iteration 1 RMS(Cart)= 0.13103519 RMS(Int)= 0.00160519 Iteration 2 RMS(Cart)= 0.00665957 RMS(Int)= 0.00000404 Iteration 3 RMS(Cart)= 0.00001449 RMS(Int)= 0.00000290 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000290 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.00013 -0.00301 0.00091 -0.00522 -0.00431 2.99582 R2 3.09371 -0.00082 0.00008 -0.00116 -0.00108 3.09264 R3 2.98839 0.00231 0.00016 0.00307 0.00323 2.99163 R4 2.83175 0.00106 -0.00069 0.00123 0.00055 2.83230 R5 3.20874 -0.00004 -0.00270 0.00457 0.00186 3.21061 R6 2.98837 0.00104 0.00077 0.00116 0.00193 2.99030 R7 3.00263 0.00063 0.00088 0.00014 0.00102 3.00365 R8 2.78576 -0.00170 0.00001 -0.00169 -0.00168 2.78408 R9 3.12015 0.00355 -0.00043 0.00249 0.00206 3.12221 R10 2.99260 0.00153 0.00014 0.00307 0.00321 2.99581 R11 3.00165 0.00130 -0.00010 0.00239 0.00229 3.00395 R12 2.81455 -0.00129 -0.00010 -0.00133 -0.00143 2.81312 R13 2.74279 -0.00043 -0.00006 0.00136 0.00131 2.74410 R14 1.87801 -0.00219 -0.00024 -0.00310 -0.00334 1.87467 R15 1.87333 -0.00349 -0.00017 -0.00445 -0.00462 1.86871 R16 1.85999 0.00329 -0.00081 0.00355 0.00273 1.86272 R17 1.83855 -0.00055 -0.00011 -0.00034 -0.00045 1.83810 R18 2.67491 -0.00024 -0.00008 0.00014 0.00007 2.67498 R19 1.84702 -0.00025 -0.00002 -0.00034 -0.00035 1.84667 R20 2.69889 -0.00064 0.00022 -0.00159 -0.00137 2.69753 R21 1.83223 -0.00010 -0.00005 0.00012 0.00006 1.83229 R22 2.67722 0.00027 -0.00040 0.00203 0.00163 2.67885 R23 2.70128 -0.00037 0.00017 -0.00200 -0.00183 2.69945 R24 2.31191 -0.00024 0.00010 -0.00053 -0.00043 2.31148 R25 2.30259 -0.00001 0.00000 0.00008 0.00008 2.30267 R26 2.77547 0.00004 0.00053 -0.00227 -0.00174 2.77373 R27 2.64680 -0.00014 -0.00036 0.00064 0.00029 2.64708 R28 2.61379 0.00037 -0.00004 0.00078 0.00074 2.61453 R29 2.60540 0.00007 0.00003 -0.00013 -0.00010 2.60529 R30 2.67295 -0.00001 0.00009 -0.00034 -0.00025 2.67270 R31 1.91700 -0.00014 -0.00003 -0.00015 -0.00018 1.91682 R32 2.86114 0.00063 -0.00014 0.00060 0.00046 2.86160 R33 2.06599 0.00025 0.00007 0.00006 0.00012 2.06611 R34 2.06537 -0.00049 0.00007 -0.00074 -0.00067 2.06470 R35 2.92267 0.00022 -0.00021 0.00003 -0.00018 2.92249 R36 2.06857 -0.00016 0.00000 -0.00048 -0.00048 2.06809 R37 2.90333 0.00056 -0.00013 0.00203 0.00191 2.90524 R38 2.07703 0.00002 -0.00003 0.00007 0.00004 2.07708 R39 2.92951 -0.00083 -0.00032 -0.00125 -0.00157 2.92794 R40 2.07126 0.00010 0.00009 0.00026 0.00035 2.07160 R41 2.06097 -0.00002 -0.00008 0.00007 -0.00001 2.06096 R42 2.75016 -0.00024 -0.00010 -0.00028 -0.00039 2.74977 R43 2.54975 -0.00003 0.00002 0.00001 0.00003 2.54978 R44 2.04990 -0.00019 -0.00003 -0.00032 -0.00035 2.04956 R45 2.04413 -0.00008 -0.00001 -0.00011 -0.00012 2.04401 A1 1.84607 -0.00033 -0.00133 0.00043 -0.00090 1.84517 A2 1.80555 0.00028 -0.00139 0.00373 0.00235 1.80790 A3 1.99320 -0.00079 0.00054 -0.00229 -0.00175 1.99145 A4 1.83257 -0.00120 -0.00039 0.00048 0.00009 1.83266 A5 1.90154 0.00221 0.00147 0.00105 0.00253 1.90407 A6 2.06667 -0.00032 0.00071 -0.00290 -0.00219 2.06448 A7 1.75721 -0.00061 -0.00209 0.00030 -0.00180 1.75542 A8 1.78650 0.00067 0.00029 -0.00004 0.00025 1.78675 A9 1.93568 0.00000 0.00165 0.00019 0.00185 1.93753 A10 1.77123 -0.00046 0.00141 0.00057 0.00198 1.77321 A11 2.06182 0.00035 -0.00044 0.00022 -0.00022 2.06160 A12 2.10256 -0.00001 -0.00100 -0.00106 -0.00206 2.10050 A13 1.81199 0.00282 0.00130 -0.00242 -0.00112 1.81087 A14 1.81490 -0.00102 -0.00018 0.00096 0.00077 1.81567 A15 1.89765 -0.00093 0.00036 -0.00121 -0.00085 1.89680 A16 1.79073 -0.00164 -0.00216 -0.00106 -0.00322 1.78751 A17 2.08169 0.00050 -0.00034 0.00565 0.00531 2.08701 A18 2.03726 0.00038 0.00106 -0.00242 -0.00135 2.03591 A19 2.14698 0.00032 0.00021 -0.00640 -0.00619 2.14078 A20 1.98632 0.00604 0.00166 -0.00117 0.00049 1.98681 A21 2.13239 -0.00246 -0.00202 -0.00704 -0.00906 2.12333 A22 1.90455 0.00087 -0.00060 0.00171 0.00111 1.90566 A23 1.93126 0.00017 -0.00051 0.00319 0.00269 1.93394 A24 1.92271 0.00090 0.00138 -0.00740 -0.00602 1.91669 A25 1.94249 -0.00051 0.00038 -0.00315 -0.00277 1.93972 A26 1.84049 0.00002 -0.00027 0.00242 0.00215 1.84264 A27 1.89276 -0.00006 -0.00014 0.00010 -0.00004 1.89272 A28 1.93363 0.00026 0.00020 0.00101 0.00121 1.93484 A29 2.07896 0.00026 0.00017 0.00039 0.00054 2.07951 A30 2.08628 -0.00011 -0.00001 0.00104 0.00101 2.08728 A31 2.10574 -0.00011 0.00011 -0.00012 -0.00002 2.10572 A32 2.24776 -0.00004 -0.00009 0.00002 -0.00007 2.24770 A33 2.00801 0.00007 0.00003 0.00030 0.00032 2.00833 A34 2.02734 -0.00003 -0.00001 -0.00018 -0.00019 2.02715 A35 1.92975 0.00019 -0.00196 -0.00272 -0.00468 1.92507 A36 1.91703 -0.00022 -0.00044 0.00025 -0.00018 1.91685 A37 1.85308 -0.00016 0.00263 0.00200 0.00463 1.85771 A38 1.92577 -0.00020 -0.00085 0.00077 -0.00007 1.92569 A39 1.91393 0.00031 0.00102 -0.00163 -0.00061 1.91331 A40 1.92308 0.00010 -0.00030 0.00135 0.00105 1.92413 A41 1.90079 0.00055 0.00048 0.00238 0.00286 1.90365 A42 1.88344 -0.00039 0.00002 -0.00103 -0.00100 1.88244 A43 1.93006 -0.00025 -0.00021 -0.00375 -0.00396 1.92610 A44 2.03476 0.00013 -0.00023 0.00125 0.00103 2.03579 A45 1.84259 -0.00023 -0.00046 0.00116 0.00071 1.84330 A46 1.87139 0.00017 0.00036 -0.00038 -0.00003 1.87137 A47 1.90823 -0.00005 0.00080 -0.00154 -0.00074 1.90749 A48 1.84842 -0.00009 0.00040 0.00074 0.00114 1.84956 A49 1.92289 -0.00001 -0.00044 0.00068 0.00024 1.92313 A50 1.95764 0.00068 0.00036 0.00124 0.00160 1.95924 A51 1.92611 -0.00043 -0.00117 -0.00115 -0.00232 1.92379 A52 1.89910 -0.00009 0.00009 0.00013 0.00023 1.89933 A53 1.87341 0.00018 -0.00029 -0.00073 -0.00101 1.87240 A54 1.91846 -0.00044 -0.00024 0.00071 0.00047 1.91892 A55 1.93934 0.00003 0.00004 -0.00015 -0.00011 1.93923 A56 1.80649 0.00034 0.00013 0.00180 0.00193 1.80843 A57 1.95352 -0.00014 0.00015 -0.00071 -0.00056 1.95297 A58 1.96631 0.00004 0.00018 -0.00080 -0.00061 1.96569 A59 1.90148 -0.00002 0.00018 -0.00064 -0.00046 1.90102 A60 1.95407 0.00003 -0.00032 0.00262 0.00230 1.95637 A61 1.94866 0.00009 -0.00014 0.00022 0.00008 1.94873 A62 1.79301 0.00001 -0.00005 0.00044 0.00038 1.79339 A63 1.93851 -0.00008 0.00017 -0.00192 -0.00175 1.93676 A64 1.92244 -0.00003 0.00018 -0.00075 -0.00058 1.92186 A65 2.14832 -0.00005 -0.00000 -0.00033 -0.00034 2.14798 A66 2.13976 -0.00002 -0.00002 0.00030 0.00027 2.14004 A67 1.99497 0.00007 0.00002 0.00004 0.00007 1.99505 A68 2.10148 -0.00002 -0.00001 -0.00007 -0.00009 2.10139 A69 2.21867 -0.00005 -0.00001 -0.00011 -0.00012 2.21856 A70 1.96303 0.00007 0.00002 0.00018 0.00020 1.96324 A71 2.15851 -0.00002 -0.00003 -0.00037 -0.00039 2.15812 A72 1.99844 -0.00004 0.00005 -0.00024 -0.00019 1.99825 A73 2.12614 0.00007 -0.00002 0.00064 0.00062 2.12676 A74 2.09489 0.00004 -0.00001 0.00027 0.00026 2.09515 A75 2.06687 -0.00004 0.00007 -0.00026 -0.00019 2.06668 A76 2.12142 -0.00000 -0.00005 -0.00001 -0.00007 2.12135 D1 -1.79542 -0.00079 0.00063 0.02354 0.02416 -1.77126 D2 2.56574 0.00054 0.00205 0.02142 0.02347 2.58922 D3 0.29542 0.00127 0.00186 0.02381 0.02567 0.32109 D4 3.13870 0.00014 0.00414 -0.02111 -0.01696 3.12174 D5 -1.24173 -0.00014 0.00196 -0.01663 -0.01467 -1.25640 D6 0.98867 0.00004 0.00347 -0.01921 -0.01575 0.97292 D7 2.68747 0.00007 0.00695 -0.01091 -0.00396 2.68351 D8 0.75545 0.00075 0.00906 -0.01295 -0.00389 0.75156 D9 -1.37061 -0.00098 0.00698 -0.01283 -0.00585 -1.37646 D10 -2.68873 0.00022 -0.00366 -0.01043 -0.01409 -2.70281 D11 -0.86655 -0.00027 -0.00267 -0.00976 -0.01243 -0.87898 D12 1.39792 0.00017 -0.00270 -0.01097 -0.01368 1.38424 D13 -1.86639 0.00056 -0.02481 -0.01488 -0.03969 -1.90608 D14 2.58238 0.00014 -0.02491 -0.01506 -0.03997 2.54241 D15 0.24265 0.00031 -0.02450 -0.01430 -0.03881 0.20385 D16 0.88211 0.00040 0.00129 0.00178 0.00307 0.88518 D17 2.69335 -0.00020 -0.00046 0.00224 0.00178 2.69513 D18 -1.27432 -0.00017 -0.00051 0.00225 0.00174 -1.27258 D19 -1.22825 -0.00306 -0.01238 -0.00651 -0.01889 -1.24714 D20 -3.09620 -0.00189 -0.01041 -0.00487 -0.01528 -3.11149 D21 1.00502 -0.00124 -0.01176 -0.00192 -0.01368 0.99134 D22 0.71282 0.00114 0.01632 -0.00404 0.01228 0.72509 D23 2.59883 0.00038 0.01581 -0.00412 0.01169 2.61053 D24 -1.40123 -0.00023 0.01501 -0.00406 0.01095 -1.39028 D25 -1.88868 0.00157 0.00784 0.01750 0.02534 -1.86335 D26 2.51071 -0.00060 0.00721 0.02015 0.02737 2.53808 D27 0.20095 -0.00011 0.00877 0.01528 0.02405 0.22500 D28 1.97438 -0.00024 0.04199 0.06569 0.10768 2.08205 D29 -0.15503 0.00004 0.04461 0.06634 0.11096 -0.04407 D30 -2.23398 0.00013 0.04368 0.06346 0.10714 -2.12684 D31 -2.35012 -0.00030 -0.00258 0.00048 -0.00210 -2.35223 D32 -0.39672 -0.00002 -0.00269 0.00255 -0.00014 -0.39686 D33 1.79188 -0.00026 -0.00260 0.00193 -0.00068 1.79120 D34 -2.66717 0.00007 0.00535 -0.01539 -0.01005 -2.67722 D35 1.64496 0.00006 0.00548 -0.01698 -0.01149 1.63347 D36 -0.51977 0.00002 0.00560 -0.01812 -0.01252 -0.53229 D37 -2.36003 -0.00010 0.00295 -0.00339 -0.00044 -2.36047 D38 -0.13590 0.00016 0.00301 -0.00093 0.00208 -0.13382 D39 1.90591 -0.00000 0.00334 -0.00407 -0.00072 1.90519 D40 2.54076 0.00043 -0.00161 -0.00145 -0.00306 2.53771 D41 0.42812 -0.00031 -0.00272 -0.00251 -0.00523 0.42289 D42 -1.62281 -0.00014 -0.00283 -0.00343 -0.00626 -1.62907 D43 1.17421 0.00004 -0.00130 0.00526 0.00397 1.17818 D44 -0.96103 0.00003 -0.00156 0.00380 0.00224 -0.95878 D45 -3.03609 -0.00010 -0.00155 0.00270 0.00115 -3.03494 D46 -1.80123 -0.00016 -0.00319 -0.00354 -0.00673 -1.80796 D47 2.34672 -0.00017 -0.00345 -0.00500 -0.00845 2.33826 D48 0.27166 -0.00030 -0.00344 -0.00610 -0.00954 0.26211 D49 0.12964 -0.00025 -0.00170 -0.00813 -0.00983 0.11981 D50 -3.02876 -0.00020 -0.00204 -0.00721 -0.00925 -3.03801 D51 3.10318 -0.00004 0.00020 0.00089 0.00108 3.10426 D52 -0.05523 0.00000 -0.00014 0.00181 0.00166 -0.05356 D53 3.03187 0.00015 0.00087 0.00786 0.00873 3.04059 D54 -0.12430 0.00027 0.00128 0.01047 0.01175 -0.11255 D55 0.05903 -0.00009 -0.00105 -0.00114 -0.00219 0.05684 D56 -3.09714 0.00002 -0.00064 0.00148 0.00084 -3.09630 D57 -3.13604 0.00013 0.00218 -0.00426 -0.00208 -3.13812 D58 0.02227 0.00008 0.00251 -0.00516 -0.00265 0.01961 D59 -0.00814 0.00012 -0.00150 0.00828 0.00678 -0.00135 D60 -3.13301 0.00008 -0.00117 0.00738 0.00621 -3.12680 D61 -3.13162 -0.00020 -0.00333 0.00420 0.00087 -3.13076 D62 0.01015 -0.00007 -0.00331 0.00685 0.00354 0.01369 D63 0.02379 -0.00019 0.00038 -0.00846 -0.00808 0.01571 D64 -3.11763 -0.00006 0.00040 -0.00581 -0.00541 -3.12303 D65 1.17597 -0.00006 0.00040 0.01292 0.01333 1.18930 D66 -3.06230 0.00020 0.00163 0.01360 0.01523 -3.04707 D67 -0.94169 0.00026 0.00117 0.01381 0.01498 -0.92671 D68 -2.98296 -0.00036 -0.00200 0.01194 0.00995 -2.97301 D69 -0.93804 -0.00009 -0.00076 0.01262 0.01185 -0.92619 D70 1.18257 -0.00004 -0.00122 0.01283 0.01160 1.19417 D71 -0.86157 -0.00016 -0.00225 0.01306 0.01081 -0.85076 D72 1.18335 0.00011 -0.00102 0.01373 0.01271 1.19606 D73 -2.97923 0.00016 -0.00148 0.01394 0.01246 -2.96677 D74 1.82240 -0.00039 -0.00236 0.00480 0.00245 1.82485 D75 -0.20627 -0.00013 -0.00203 0.00347 0.00145 -0.20482 D76 -2.32840 -0.00032 -0.00241 0.00369 0.00128 -2.32712 D77 -2.31651 0.00011 -0.00186 0.00801 0.00615 -2.31036 D78 1.93800 0.00037 -0.00153 0.00668 0.00515 1.94315 D79 -0.18413 0.00018 -0.00191 0.00690 0.00499 -0.17914 D80 -0.25710 0.00002 -0.00232 0.00999 0.00767 -0.24943 D81 -2.28577 0.00028 -0.00199 0.00866 0.00667 -2.27910 D82 1.87528 0.00009 -0.00237 0.00887 0.00650 1.88179 D83 -2.60749 0.00020 0.00165 0.00178 0.00344 -2.60406 D84 -0.53272 0.00023 0.00134 0.00473 0.00607 -0.52665 D85 1.52223 0.00016 0.00159 0.00322 0.00481 1.52704 D86 1.59532 -0.00006 0.00023 0.00250 0.00273 1.59805 D87 -2.61309 -0.00003 -0.00009 0.00545 0.00536 -2.60773 D88 -0.55814 -0.00010 0.00016 0.00394 0.00410 -0.55404 D89 -0.54070 0.00009 0.00141 0.00304 0.00445 -0.53625 D90 1.53407 0.00012 0.00109 0.00599 0.00708 1.54115 D91 -2.69417 0.00005 0.00134 0.00448 0.00582 -2.68834 D92 0.47901 -0.00026 0.00079 -0.00462 -0.00383 0.47519 D93 -1.55857 -0.00025 0.00076 -0.00532 -0.00456 -1.56313 D94 2.65834 -0.00015 0.00051 -0.00299 -0.00248 2.65585 D95 2.47558 -0.00007 0.00043 -0.00424 -0.00381 2.47177 D96 0.43800 -0.00006 0.00039 -0.00494 -0.00454 0.43346 D97 -1.62828 0.00004 0.00015 -0.00261 -0.00247 -1.63075 D98 -1.69408 0.00001 0.00079 -0.00438 -0.00359 -1.69767 D99 2.55152 0.00001 0.00076 -0.00508 -0.00432 2.54720 D100 0.48524 0.00012 0.00051 -0.00275 -0.00224 0.48300 D101 3.13111 0.00012 0.00183 -0.00247 -0.00064 3.13047 D102 -0.01217 0.00006 0.00135 -0.00314 -0.00179 -0.01396 D103 -0.01068 -0.00002 0.00181 -0.00534 -0.00353 -0.01421 D104 3.12922 -0.00009 0.00133 -0.00601 -0.00468 3.12454 D105 -0.02285 0.00010 0.00012 0.00308 0.00320 -0.01965 D106 3.12049 0.00017 0.00062 0.00377 0.00438 3.12487 D107 3.13435 -0.00002 -0.00032 0.00029 -0.00003 3.13432 D108 -0.00550 0.00005 0.00018 0.00097 0.00115 -0.00435 Item Value Threshold Converged? Maximum Force 0.006039 0.002500 NO RMS Force 0.000846 0.001667 YES Maximum Displacement 0.451871 0.010000 NO RMS Displacement 0.129723 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.882122 0.000000 3 P 2.755627 5.220062 0.000000 4 O 1.585319 1.698981 4.086295 0.000000 5 O 1.636553 3.755167 1.652203 2.568552 0.000000 6 O 4.006693 1.582397 6.525816 2.525387 4.975512 7 O 1.583100 4.052299 3.249476 2.489664 2.554593 8 O 3.151069 1.589465 5.564596 2.563247 4.399330 9 O 3.222531 5.267826 1.585314 4.560992 2.547273 10 O 4.064325 6.146201 1.589620 5.112744 2.555413 11 O 7.801454 6.591029 9.630069 6.410574 8.081748 12 O 6.819572 5.194787 8.438131 5.392358 6.844035 13 O 6.163784 4.405519 8.603219 4.650100 7.005979 14 O 1.498786 3.146729 3.112835 2.588463 2.555289 15 O 3.534838 1.473269 5.225727 2.617649 3.813762 16 O 3.115066 5.936659 1.488637 4.552045 2.553666 17 O 8.706005 6.309193 11.079306 7.132305 9.439465 18 O 11.728046 9.647684 14.385114 10.315415 12.843863 19 N 8.476328 6.640144 10.936109 6.985509 9.346505 20 N 10.041861 7.804941 12.604303 8.539063 11.007757 21 C 5.126904 2.650398 7.420801 3.568204 5.796937 22 C 7.396488 5.768050 9.721230 5.906548 8.127803 23 C 5.571452 3.686174 7.799853 4.002490 6.156547 24 C 7.777625 6.095470 9.840790 6.263926 8.222926 25 C 6.881180 4.945587 8.877890 5.335739 7.234383 26 C 8.973831 6.772361 11.452788 7.433965 9.833915 27 C 10.691784 8.667720 13.313319 9.256734 11.758471 28 C 9.108467 7.516905 11.621876 7.714544 10.093257 29 C 10.162988 8.459948 12.752130 8.787057 11.235527 30 H 2.126633 4.880708 2.760156 3.323769 2.579604 31 H 2.686814 2.149636 4.883914 2.641587 3.937251 32 H 4.588554 6.815732 2.141997 5.626398 3.116275 33 H 2.729899 4.600549 2.131765 4.039578 2.560222 34 H 7.521790 6.367991 9.156954 6.166555 7.621517 35 H 7.630074 5.881682 9.141354 6.217871 7.569996 36 H 10.538997 8.129580 13.087161 9.027313 11.485382 37 H 5.151223 2.673016 7.155152 3.675717 5.545104 38 H 5.993692 3.334662 8.364720 4.472136 6.768175 39 H 7.483876 6.245938 9.746020 6.099144 8.213867 40 H 4.918529 3.565413 7.000891 3.428285 5.377381 41 H 8.818099 6.982266 10.877732 7.283686 9.251182 42 H 7.452127 5.190667 9.490741 5.886743 7.843353 43 H 8.856618 7.590159 11.300008 7.546499 9.823851 44 H 10.767503 9.242021 13.361064 9.465872 11.893468 6 7 8 9 10 6 O 0.000000 7 O 4.769604 0.000000 8 O 2.457979 4.216755 0.000000 9 O 6.753489 4.103736 5.303683 0.000000 10 O 7.438146 4.599840 6.741954 2.474639 0.000000 11 O 5.472306 7.823103 7.840184 10.564366 9.986734 12 O 4.425173 7.353550 6.663002 9.146567 8.619441 13 O 2.916395 6.347366 5.246452 9.194933 9.387620 14 O 4.478749 2.645999 2.750301 2.812072 4.524701 15 O 2.621477 4.936608 2.657698 5.140205 5.828267 16 O 7.067610 2.847581 6.133263 2.656869 2.620245 17 O 4.848208 9.176606 7.070353 11.464742 11.723985 18 O 8.100423 11.814480 9.836988 14.753185 15.322814 19 N 5.080949 8.541907 7.316389 11.537527 11.705076 20 N 6.250374 10.290754 8.237996 12.988053 13.421586 21 C 1.452113 5.895740 3.771986 7.728442 8.107413 22 C 4.309014 7.450457 6.663062 10.426549 10.408430 23 C 2.434621 6.005309 4.871623 8.383147 8.419967 24 C 4.801459 7.979659 7.252658 10.591302 10.303543 25 C 3.807814 7.358798 6.224083 9.496530 9.290300 26 C 5.219496 9.255082 7.402351 11.902866 12.196423 27 C 7.097959 10.763261 8.970212 13.744690 14.215837 28 C 5.967221 8.970425 8.021046 12.265732 12.485728 29 C 6.895148 10.041128 8.801614 13.313601 13.675360 30 H 5.709823 0.992032 5.023676 3.768868 4.104637 31 H 3.308255 3.821052 0.988880 4.483459 6.143741 32 H 8.007393 4.832753 7.457669 3.276764 0.972679 33 H 6.095825 3.764400 4.439397 0.985707 3.296387 34 H 5.425637 7.650598 7.738351 10.102252 9.385187 35 H 5.149459 8.247264 7.348569 9.794977 9.219308 36 H 6.627920 10.909407 8.525781 13.377470 13.881364 37 H 2.093097 6.117727 4.004086 7.412267 7.667553 38 H 2.049478 6.768820 4.134604 8.556200 9.096121 39 H 4.869051 7.310143 7.111343 10.577494 10.449385 40 H 2.642394 5.233890 4.864304 7.738211 7.578444 41 H 5.651772 9.061962 8.107379 11.590958 11.301687 42 H 4.032021 8.074367 6.377736 9.963020 9.906612 43 H 6.111208 8.545318 8.117455 12.051697 12.169331 44 H 7.705160 10.515750 9.494208 13.953797 14.335398 11 12 13 14 15 11 O 0.000000 12 O 2.643971 0.000000 13 O 3.214387 3.552939 0.000000 14 O 8.996916 7.858405 7.008292 0.000000 15 O 6.956569 5.053758 5.219740 3.719048 0.000000 16 O 9.906862 9.088395 8.889523 3.586929 6.248584 17 O 4.323182 4.291518 3.041858 9.325742 6.691229 18 O 7.495209 8.558555 6.058085 12.197744 10.459140 19 N 3.581902 4.796088 2.350251 9.273678 7.395001 20 N 5.637848 6.352474 4.175396 10.588604 8.464237 21 C 4.567171 3.242700 2.400611 5.729145 3.050514 22 C 2.386636 3.623483 1.417585 8.340075 6.472445 23 C 3.100514 2.413385 1.428485 6.471390 4.185104 24 C 1.415537 2.470206 2.397017 8.803225 6.471405 25 C 2.429149 1.427469 2.369120 7.813928 5.100824 26 C 4.383157 4.989084 2.977653 9.624802 7.372825 27 C 6.308383 7.423180 4.891434 11.246020 9.482839 28 C 4.426456 6.030178 3.291488 9.898562 8.432914 29 C 5.691092 7.200291 4.434962 10.837393 9.396397 30 H 8.556804 8.073269 7.280453 3.000529 5.611042 31 H 8.526410 7.329285 6.069947 1.904493 2.998379 32 H 10.117952 8.924191 9.741843 5.208580 6.580223 33 H 10.282062 8.892648 8.649860 1.959442 4.614336 34 H 0.977213 1.984826 3.624660 8.744893 6.554820 35 H 3.160499 0.969607 4.296730 8.612273 5.567296 36 H 6.330975 6.743370 4.855524 10.995657 8.678695 37 H 4.908037 2.997781 3.345579 5.734133 2.506401 38 H 4.989626 3.821333 2.566024 6.428198 3.725725 39 H 2.330238 4.174047 2.070409 8.530206 7.051471 40 H 3.055023 2.456829 2.081425 6.002880 4.080665 41 H 2.079244 3.066283 3.232811 9.797117 7.277252 42 H 3.320359 2.091898 2.861231 8.230337 5.222514 43 H 4.246842 6.143773 3.414383 9.743199 8.577382 44 H 6.449767 8.140815 5.286233 11.439634 10.260008 16 17 18 19 20 16 O 0.000000 17 O 11.591490 0.000000 18 O 14.574709 4.568831 0.000000 19 N 11.157407 2.308303 4.061896 0.000000 20 N 12.933147 2.283583 2.286781 2.335122 0.000000 21 C 8.064858 3.746745 7.585508 4.382247 5.511777 22 C 9.954321 2.798321 5.525122 1.467797 3.691277 23 C 8.274083 3.428796 7.211660 3.481970 5.134964 24 C 10.219257 2.913574 6.432641 2.565525 4.407579 25 C 9.440882 2.961960 7.177238 3.468180 4.970624 26 C 11.819727 1.223184 3.591190 1.400777 1.378662 27 C 13.503119 3.619083 1.218523 2.846607 1.414333 28 C 11.685264 3.549414 3.576529 1.383548 2.675204 29 C 12.808000 4.070334 2.396234 2.409084 2.385761 30 H 1.996258 10.120495 12.782047 9.469671 11.261441 31 H 5.438361 8.027544 10.765458 8.198117 9.197444 32 H 2.653685 12.176198 15.726590 12.021763 13.845842 33 H 3.024923 10.882214 14.035631 10.970543 12.325240 34 H 9.528023 4.741124 8.298006 4.364978 6.326628 35 H 9.873716 4.414740 8.789906 5.240507 6.555899 36 H 13.502063 2.470251 2.481980 3.241597 1.014339 37 H 7.970914 4.331665 8.464750 5.249357 6.311719 38 H 9.011493 3.071154 6.825347 4.071524 4.764586 39 H 9.828036 3.841916 5.924081 2.053476 4.387721 40 H 7.410801 4.476270 8.094425 4.220109 6.095174 41 H 11.294843 2.653114 6.047002 2.638207 4.047138 42 H 10.148891 2.343721 6.848383 3.587185 4.570451 43 H 11.246664 4.385764 4.508670 2.081982 3.757028 44 H 13.312579 5.151900 2.705144 3.389894 3.376756 21 22 23 24 25 21 C 0.000000 22 C 3.582800 0.000000 23 C 1.514296 2.343533 0.000000 24 C 3.729770 1.546517 2.411614 0.000000 25 C 2.533803 2.433200 1.537385 1.549397 0.000000 26 C 4.348982 2.473743 3.825092 3.090305 3.600780 27 C 6.547813 4.309439 6.063398 5.258991 6.043628 28 C 5.508814 2.464615 4.602218 3.709283 4.760345 29 C 6.472823 3.728299 5.750101 4.884519 5.874902 30 H 6.801460 8.340647 6.890413 8.809329 8.189438 31 H 4.626023 7.478109 5.651122 8.046414 7.012847 32 H 8.646632 10.682917 8.809322 10.559948 9.646481 33 H 7.165801 9.937205 7.914450 10.201509 9.105116 34 H 4.470555 3.097247 3.105627 1.923937 2.312367 35 H 3.857850 4.233612 3.215320 2.905307 1.963065 36 H 5.828071 4.490966 5.651663 5.024967 5.395606 37 H 1.093339 4.376207 2.153865 4.175798 2.730498 38 H 1.092593 3.635119 2.144346 3.900029 2.842658 39 H 4.356426 1.094385 3.009232 2.142794 3.225636 40 H 2.156855 2.885478 1.099141 2.874689 2.159191 41 H 4.472429 2.204086 3.335396 1.096246 2.215688 42 H 2.613390 2.954601 2.180137 2.179978 1.090612 43 H 5.785857 2.577410 4.724626 3.861634 5.005807 44 H 7.401322 4.588889 6.650486 5.788976 6.848358 26 27 28 29 30 26 C 0.000000 27 C 2.518687 0.000000 28 C 2.419155 2.429787 0.000000 29 C 2.847258 1.455116 1.349285 0.000000 30 H 10.210044 11.724799 9.882882 10.969490 0.000000 31 H 8.349127 9.895408 8.862792 9.667785 4.502231 32 H 12.601095 14.595692 12.753896 13.976083 4.221073 33 H 11.294584 13.062110 11.676393 12.669884 3.620728 34 H 5.013406 7.115000 5.317460 6.580894 8.334921 35 H 5.243781 7.705698 6.524388 7.617371 8.950343 36 H 2.028459 2.072106 3.689450 3.306154 11.887911 37 H 5.121367 7.442068 6.454668 7.433948 6.946102 38 H 3.736487 5.870977 5.216037 6.005113 7.703129 39 H 3.338852 4.716237 2.467726 3.816694 8.153572 40 H 4.784352 6.917687 5.191859 6.430036 6.061456 41 H 2.859378 4.947525 3.769811 4.759243 9.898708 42 H 3.284219 5.802654 4.962980 5.901257 8.932105 43 H 3.360252 3.432138 1.084578 2.131088 9.412971 44 H 3.928836 2.187486 2.125457 1.081645 11.419731 31 32 33 34 35 31 H 0.000000 32 H 6.880593 0.000000 33 H 3.570953 4.097816 0.000000 34 H 8.377083 9.514400 9.884481 0.000000 35 H 8.031081 9.540155 9.563114 2.492692 0.000000 36 H 9.504944 14.355588 12.695819 6.937642 6.837210 37 H 4.759522 8.245824 6.926134 4.599724 3.473998 38 H 5.077420 9.671610 7.927153 5.022398 4.274644 39 H 7.849385 10.634218 10.128087 3.166056 4.856885 40 H 5.500373 7.894725 7.353829 2.900662 3.401184 41 H 8.943656 11.569687 11.192216 2.578597 3.179262 42 H 7.230301 10.338082 9.522241 3.249815 2.198226 43 H 8.886939 12.365177 11.504670 5.169024 6.734493 44 H 10.320963 14.599901 13.304174 7.376250 8.592512 36 37 38 39 40 36 H 0.000000 37 H 6.534352 0.000000 38 H 4.958265 1.793283 0.000000 39 H 5.285132 5.150760 4.556890 0.000000 40 H 6.678863 2.551280 3.053930 3.203577 0.000000 41 H 4.571849 4.861181 4.435615 2.823737 3.922164 42 H 4.806602 2.719845 2.542648 3.925432 3.038650 43 H 4.770768 6.734895 5.682833 2.108116 5.095929 44 H 4.219703 8.393007 6.973375 4.478574 7.245479 41 42 43 44 41 H 0.000000 42 H 2.396222 0.000000 43 H 4.106795 5.421418 0.000000 44 H 5.691922 6.940788 2.487559 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.643015 -0.726567 0.575180 2 15 0 -1.434929 -0.970798 -1.260940 3 15 0 -6.144848 0.426339 0.503633 4 8 0 -2.153259 -0.377994 0.160018 5 8 0 -4.533054 0.588284 0.178562 6 8 0 0.094105 -0.919472 -0.856710 7 8 0 -3.597296 -0.728394 2.157618 8 8 0 -1.737105 -2.528680 -1.170998 9 8 0 -6.646855 -0.610072 -0.585890 10 8 0 -6.779763 1.791853 -0.005432 11 8 0 3.037883 3.271142 1.071775 12 8 0 1.640996 3.214492 -1.172345 13 8 0 2.454431 0.168699 0.466204 14 8 0 -4.206959 -1.928412 -0.120447 15 8 0 -1.869038 -0.194914 -2.435706 16 8 0 -6.310356 0.110959 1.949033 17 8 0 4.744542 0.272565 -1.533173 18 8 0 7.973699 -2.327649 0.386631 19 7 0 4.784687 0.158456 0.771958 20 7 0 6.334684 -1.016157 -0.520553 21 6 0 1.005698 0.046264 -1.444062 22 6 0 3.554021 0.946756 0.907878 23 6 0 1.589026 0.939266 -0.369182 24 6 0 3.510014 2.298592 0.158000 25 6 0 2.457871 2.064218 -0.954967 26 6 0 5.247564 -0.168366 -0.509099 27 6 0 7.012873 -1.601948 0.573634 28 6 0 5.363435 -0.403957 1.895767 29 6 0 6.426490 -1.233834 1.853482 30 1 0 -4.499710 -0.514996 2.510090 31 1 0 -2.696572 -2.690796 -0.994860 32 1 0 -7.033611 2.360661 0.741644 33 1 0 -5.985321 -1.333543 -0.688755 34 1 0 2.371351 3.790588 0.581003 35 1 0 2.032894 3.738249 -1.888049 36 1 0 6.687840 -1.249759 -1.442288 37 1 0 0.479543 0.645762 -2.191827 38 1 0 1.804972 -0.530223 -1.915852 39 1 0 3.460890 1.165610 1.976105 40 1 0 0.784258 1.388142 0.229959 41 1 0 4.492176 2.576452 -0.241882 42 1 0 2.949050 1.740090 -1.873182 43 1 0 4.899254 -0.115647 2.832636 44 1 0 6.861573 -1.642507 2.755504 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3142474 0.0488486 0.0471618 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3667.3797561758 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17376095 A.U. after 12 cycles Convg = 0.7523D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005072202 RMS 0.000631376 Step number 53 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.73D-01 RLast= 2.24D-01 DXMaxT set to 2.24D-01 Eigenvalues --- 0.00011 0.00233 0.00380 0.00412 0.00498 Eigenvalues --- 0.00594 0.00906 0.01109 0.01277 0.01454 Eigenvalues --- 0.02022 0.02382 0.02565 0.02619 0.02658 Eigenvalues --- 0.02675 0.02799 0.03001 0.03322 0.03446 Eigenvalues --- 0.03599 0.04339 0.04495 0.04736 0.04888 Eigenvalues --- 0.05289 0.05321 0.05464 0.05593 0.05726 Eigenvalues --- 0.05753 0.06067 0.06288 0.06586 0.06732 Eigenvalues --- 0.07300 0.07668 0.08152 0.08699 0.10734 Eigenvalues --- 0.11835 0.13379 0.14045 0.14524 0.14544 Eigenvalues --- 0.14919 0.15301 0.15483 0.15681 0.15736 Eigenvalues --- 0.15957 0.15991 0.16007 0.16120 0.16198 Eigenvalues --- 0.16491 0.16876 0.17072 0.17669 0.17808 Eigenvalues --- 0.18258 0.18441 0.19053 0.20502 0.21066 Eigenvalues --- 0.21658 0.21961 0.22085 0.22346 0.22447 Eigenvalues --- 0.23341 0.23585 0.24048 0.24414 0.24755 Eigenvalues --- 0.25004 0.25282 0.26168 0.27761 0.28398 Eigenvalues --- 0.31570 0.33164 0.33726 0.33898 0.34002 Eigenvalues --- 0.34312 0.34533 0.35204 0.36507 0.36991 Eigenvalues --- 0.38587 0.40540 0.41789 0.43324 0.45271 Eigenvalues --- 0.47764 0.48491 0.49364 0.50563 0.51334 Eigenvalues --- 0.51649 0.52149 0.53788 0.55796 0.57295 Eigenvalues --- 0.61035 0.61533 0.62548 0.66032 0.75348 Eigenvalues --- 0.77149 0.77982 0.82267 0.86211 0.91748 Eigenvalues --- 0.93923 0.95034 0.95303 0.96843 0.98304 Eigenvalues --- 0.98816 0.99482 0.99875 1.01392 1.03601 Eigenvalues --- 1.244021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.71448 -0.22712 0.51264 Cosine: 0.935 > 0.840 Length: 0.965 GDIIS step was calculated using 3 of the last 53 vectors. Iteration 1 RMS(Cart)= 0.05554673 RMS(Int)= 0.00057137 Iteration 2 RMS(Cart)= 0.00143740 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000299 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99582 -0.00075 0.00337 0.00019 0.00356 2.99938 R2 3.09264 -0.00095 0.00050 0.00170 0.00220 3.09484 R3 2.99163 0.00094 -0.00054 0.00019 -0.00035 2.99128 R4 2.83230 0.00078 -0.00178 -0.00041 -0.00219 2.83010 R5 3.21061 -0.00034 -0.00691 -0.00002 -0.00694 3.20367 R6 2.99030 0.00074 0.00127 0.00017 0.00144 2.99174 R7 3.00365 0.00004 0.00179 -0.00007 0.00173 3.00538 R8 2.78408 -0.00059 0.00049 -0.00036 0.00014 2.78421 R9 3.12221 0.00293 -0.00161 -0.00119 -0.00280 3.11941 R10 2.99581 0.00023 -0.00058 0.00025 -0.00033 2.99548 R11 3.00395 0.00071 -0.00089 0.00011 -0.00077 3.00317 R12 2.81312 -0.00065 0.00016 -0.00019 -0.00002 2.81309 R13 2.74410 -0.00010 -0.00051 -0.00053 -0.00104 2.74306 R14 1.87467 -0.00142 0.00039 -0.00033 0.00006 1.87473 R15 1.86871 -0.00150 0.00091 -0.00051 0.00041 1.86912 R16 1.86272 0.00186 -0.00270 -0.00058 -0.00328 1.85943 R17 1.83810 -0.00029 -0.00014 -0.00029 -0.00042 1.83768 R18 2.67498 -0.00014 -0.00020 0.00070 0.00050 2.67548 R19 1.84667 -0.00022 0.00006 -0.00009 -0.00002 1.84664 R20 2.69753 -0.00043 0.00091 -0.00083 0.00008 2.69761 R21 1.83229 -0.00006 -0.00014 0.00004 -0.00011 1.83218 R22 2.67885 -0.00011 -0.00141 0.00074 -0.00067 2.67818 R23 2.69945 0.00008 0.00092 -0.00039 0.00054 2.69998 R24 2.31148 0.00016 0.00037 -0.00009 0.00028 2.31176 R25 2.30267 -0.00005 -0.00002 -0.00001 -0.00002 2.30265 R26 2.77373 -0.00010 0.00174 -0.00034 0.00140 2.77513 R27 2.64708 -0.00030 -0.00093 -0.00003 -0.00096 2.64613 R28 2.61453 0.00005 -0.00031 0.00041 0.00010 2.61463 R29 2.60529 0.00012 0.00009 0.00002 0.00011 2.60540 R30 2.67270 0.00009 0.00029 0.00016 0.00045 2.67315 R31 1.91682 -0.00007 -0.00002 -0.00005 -0.00007 1.91675 R32 2.86160 0.00032 -0.00047 0.00166 0.00119 2.86280 R33 2.06611 0.00009 0.00012 0.00019 0.00031 2.06642 R34 2.06470 -0.00013 0.00036 -0.00068 -0.00032 2.06438 R35 2.92249 0.00019 -0.00044 -0.00012 -0.00056 2.92194 R36 2.06809 -0.00001 0.00014 -0.00009 0.00005 2.06814 R37 2.90524 0.00006 -0.00084 0.00022 -0.00063 2.90461 R38 2.07708 0.00003 -0.00008 0.00013 0.00005 2.07712 R39 2.92794 -0.00052 -0.00031 -0.00164 -0.00196 2.92598 R40 2.07160 -0.00001 0.00011 -0.00007 0.00005 2.07165 R41 2.06096 0.00017 -0.00019 -0.00013 -0.00033 2.06063 R42 2.74977 -0.00005 -0.00014 -0.00019 -0.00033 2.74944 R43 2.54978 -0.00008 0.00003 -0.00005 -0.00001 2.54977 R44 2.04956 -0.00007 0.00003 -0.00012 -0.00009 2.04947 R45 2.04401 -0.00003 0.00001 -0.00001 -0.00000 2.04401 A1 1.84517 -0.00018 -0.00289 -0.00167 -0.00455 1.84062 A2 1.80790 -0.00040 -0.00394 0.00144 -0.00250 1.80540 A3 1.99145 0.00012 0.00177 -0.00063 0.00114 1.99258 A4 1.83266 -0.00093 -0.00095 -0.00101 -0.00195 1.83071 A5 1.90407 0.00127 0.00276 0.00179 0.00455 1.90862 A6 2.06448 -0.00004 0.00229 -0.00021 0.00208 2.06656 A7 1.75542 -0.00105 -0.00443 0.00357 -0.00086 1.75456 A8 1.78675 0.00071 0.00062 0.00202 0.00264 1.78939 A9 1.93753 -0.00010 0.00338 -0.00232 0.00106 1.93859 A10 1.77321 -0.00046 0.00277 -0.00481 -0.00204 1.77117 A11 2.06160 0.00044 -0.00097 0.00087 -0.00011 2.06149 A12 2.10050 0.00029 -0.00178 0.00129 -0.00049 2.10001 A13 1.81087 0.00288 0.00339 0.00101 0.00440 1.81527 A14 1.81567 -0.00110 -0.00065 -0.00090 -0.00155 1.81412 A15 1.89680 -0.00101 0.00109 0.00050 0.00158 1.89839 A16 1.78751 -0.00116 -0.00418 -0.00061 -0.00479 1.78272 A17 2.08701 -0.00002 -0.00232 0.00065 -0.00166 2.08534 A18 2.03591 0.00056 0.00290 -0.00070 0.00221 2.03812 A19 2.14078 0.00243 0.00226 -0.00049 0.00177 2.14256 A20 1.98681 0.00507 0.00377 0.00048 0.00425 1.99106 A21 2.12333 -0.00076 -0.00218 -0.00056 -0.00274 2.12059 A22 1.90566 -0.00000 -0.00174 -0.00106 -0.00280 1.90286 A23 1.93394 -0.00018 -0.00196 0.00083 -0.00112 1.93282 A24 1.91669 0.00082 0.00498 -0.00051 0.00447 1.92116 A25 1.93972 -0.00030 0.00170 -0.00064 0.00106 1.94079 A26 1.84264 -0.00026 -0.00125 0.00236 0.00111 1.84375 A27 1.89272 -0.00011 -0.00031 0.00020 -0.00011 1.89261 A28 1.93484 0.00007 0.00012 -0.00116 -0.00103 1.93381 A29 2.07951 -0.00024 0.00024 -0.00002 0.00022 2.07973 A30 2.08728 0.00010 -0.00032 -0.00077 -0.00110 2.08618 A31 2.10572 0.00017 0.00028 -0.00003 0.00023 2.10595 A32 2.24770 -0.00010 -0.00019 -0.00004 -0.00023 2.24747 A33 2.00833 0.00007 -0.00002 0.00014 0.00012 2.00846 A34 2.02715 0.00003 0.00004 -0.00013 -0.00009 2.02705 A35 1.92507 -0.00023 -0.00329 0.00483 0.00154 1.92661 A36 1.91685 0.00003 -0.00098 -0.00046 -0.00143 1.91543 A37 1.85771 -0.00001 0.00488 -0.00643 -0.00155 1.85616 A38 1.92569 -0.00022 -0.00198 0.00045 -0.00153 1.92417 A39 1.91331 0.00052 0.00257 -0.00011 0.00246 1.91578 A40 1.92413 -0.00008 -0.00100 0.00154 0.00054 1.92467 A41 1.90365 0.00022 0.00032 0.00019 0.00051 1.90416 A42 1.88244 -0.00009 0.00034 -0.00053 -0.00018 1.88226 A43 1.92610 -0.00005 0.00064 -0.00007 0.00057 1.92667 A44 2.03579 -0.00017 -0.00083 0.00076 -0.00007 2.03572 A45 1.84330 -0.00003 -0.00128 -0.00010 -0.00138 1.84191 A46 1.87137 0.00012 0.00086 -0.00027 0.00060 1.87196 A47 1.90749 0.00032 0.00210 -0.00147 0.00062 1.90811 A48 1.84956 -0.00012 0.00063 -0.00093 -0.00030 1.84926 A49 1.92313 -0.00008 -0.00110 -0.00044 -0.00155 1.92158 A50 1.95924 0.00018 0.00040 0.00310 0.00350 1.96275 A51 1.92379 -0.00041 -0.00210 -0.00035 -0.00245 1.92135 A52 1.89933 0.00012 0.00015 0.00004 0.00019 1.89952 A53 1.87240 0.00028 -0.00039 -0.00148 -0.00187 1.87053 A54 1.91892 -0.00029 -0.00070 0.00008 -0.00062 1.91831 A55 1.93923 -0.00005 0.00012 -0.00036 -0.00024 1.93899 A56 1.80843 0.00005 -0.00024 0.00050 0.00027 1.80870 A57 1.95297 -0.00003 0.00052 0.00044 0.00095 1.95392 A58 1.96569 0.00004 0.00061 0.00077 0.00137 1.96707 A59 1.90102 0.00006 0.00056 -0.00032 0.00023 1.90125 A60 1.95637 -0.00021 -0.00142 0.00167 0.00025 1.95663 A61 1.94873 0.00007 -0.00035 0.00060 0.00026 1.94899 A62 1.79339 0.00014 -0.00024 -0.00065 -0.00089 1.79249 A63 1.93676 -0.00013 0.00090 -0.00128 -0.00038 1.93638 A64 1.92186 0.00008 0.00058 -0.00015 0.00043 1.92229 A65 2.14798 -0.00014 0.00010 0.00007 0.00017 2.14816 A66 2.14004 0.00018 -0.00014 0.00001 -0.00012 2.13992 A67 1.99505 -0.00004 0.00003 -0.00010 -0.00008 1.99497 A68 2.10139 0.00001 -0.00001 -0.00011 -0.00012 2.10127 A69 2.21856 -0.00006 0.00001 0.00002 0.00003 2.21859 A70 1.96324 0.00006 -0.00001 0.00010 0.00009 1.96332 A71 2.15812 -0.00008 0.00004 -0.00011 -0.00006 2.15806 A72 1.99825 0.00001 0.00018 -0.00007 0.00011 1.99836 A73 2.12676 0.00006 -0.00022 0.00017 -0.00005 2.12671 A74 2.09515 -0.00001 -0.00011 0.00005 -0.00006 2.09509 A75 2.06668 0.00000 0.00021 0.00014 0.00035 2.06703 A76 2.12135 0.00001 -0.00011 -0.00018 -0.00029 2.12106 D1 -1.77126 -0.00108 -0.00542 0.01039 0.00496 -1.76629 D2 2.58922 0.00016 -0.00185 0.01154 0.00969 2.59891 D3 0.32109 0.00044 -0.00294 0.01111 0.00818 0.32927 D4 3.12174 0.00162 0.01463 -0.01164 0.00299 3.12473 D5 -1.25640 0.00075 0.00882 -0.01107 -0.00225 -1.25865 D6 0.97292 0.00088 0.01269 -0.01089 0.00180 0.97472 D7 2.68351 0.00014 0.01756 0.00578 0.02333 2.70684 D8 0.75156 0.00082 0.02252 0.00742 0.02994 0.78151 D9 -1.37646 -0.00008 0.01816 0.00603 0.02419 -1.35227 D10 -2.70281 -0.00027 -0.00462 0.00064 -0.00398 -2.70679 D11 -0.87898 -0.00086 -0.00276 -0.00295 -0.00571 -0.88469 D12 1.38424 -0.00009 -0.00247 -0.00139 -0.00387 1.38037 D13 -1.90608 0.00056 -0.04727 0.06419 0.01693 -1.88915 D14 2.54241 0.00020 -0.04743 0.06232 0.01489 2.55729 D15 0.20385 -0.00011 -0.04679 0.06436 0.01757 0.22141 D16 0.88518 0.00047 0.00216 -0.00523 -0.00307 0.88211 D17 2.69513 -0.00059 -0.00160 -0.00225 -0.00385 2.69128 D18 -1.27258 -0.00018 -0.00170 -0.00470 -0.00640 -1.27899 D19 -1.24714 -0.00153 -0.02384 -0.00625 -0.03009 -1.27723 D20 -3.11149 -0.00088 -0.02023 -0.00563 -0.02586 -3.13734 D21 0.99134 -0.00035 -0.02388 -0.00454 -0.02842 0.96293 D22 0.72509 0.00121 0.03504 0.01097 0.04601 0.77110 D23 2.61053 0.00054 0.03400 0.01011 0.04411 2.65464 D24 -1.39028 0.00021 0.03234 0.00908 0.04141 -1.34887 D25 -1.86335 0.00158 0.01129 -0.01115 0.00013 -1.86321 D26 2.53808 -0.00079 0.00923 -0.01176 -0.00253 2.53555 D27 0.22500 -0.00016 0.01385 -0.01158 0.00227 0.22727 D28 2.08205 -0.00061 0.06844 -0.11351 -0.04508 2.03697 D29 -0.04407 -0.00021 0.07369 -0.11693 -0.04323 -0.08730 D30 -2.12684 -0.00012 0.07259 -0.11479 -0.04221 -2.16905 D31 -2.35223 -0.00010 -0.00550 0.00141 -0.00410 -2.35632 D32 -0.39686 -0.00004 -0.00631 0.00127 -0.00504 -0.40191 D33 1.79120 -0.00022 -0.00596 0.00206 -0.00389 1.78730 D34 -2.67722 0.00018 0.01550 -0.00675 0.00874 -2.66848 D35 1.63347 0.00009 0.01623 -0.00668 0.00954 1.64301 D36 -0.53229 0.00009 0.01679 -0.00820 0.00859 -0.52370 D37 -2.36047 0.00015 0.00710 -0.00814 -0.00104 -2.36151 D38 -0.13382 0.00002 0.00652 -0.00742 -0.00091 -0.13473 D39 1.90519 0.00009 0.00810 -0.00809 0.00001 1.90521 D40 2.53771 0.00022 -0.00293 0.01006 0.00713 2.54483 D41 0.42289 -0.00010 -0.00493 0.00771 0.00278 0.42567 D42 -1.62907 -0.00014 -0.00489 0.00841 0.00352 -1.62555 D43 1.17818 -0.00008 -0.00420 -0.00023 -0.00443 1.17375 D44 -0.95878 -0.00001 -0.00432 -0.00023 -0.00455 -0.96334 D45 -3.03494 -0.00004 -0.00399 -0.00028 -0.00426 -3.03920 D46 -1.80796 -0.00026 -0.00561 0.00572 0.00011 -1.80784 D47 2.33826 -0.00019 -0.00573 0.00572 -0.00001 2.33825 D48 0.26211 -0.00022 -0.00539 0.00568 0.00028 0.26240 D49 0.11981 -0.00021 -0.00122 0.00148 0.00027 0.12007 D50 -3.03801 -0.00016 -0.00218 0.00071 -0.00147 -3.03948 D51 3.10426 -0.00003 0.00015 -0.00460 -0.00445 3.09981 D52 -0.05356 0.00002 -0.00081 -0.00538 -0.00619 -0.05975 D53 3.04059 0.00011 -0.00044 -0.00429 -0.00473 3.03586 D54 -0.11255 0.00014 -0.00033 -0.00430 -0.00463 -0.11718 D55 0.05684 -0.00004 -0.00186 0.00175 -0.00012 0.05672 D56 -3.09630 -0.00001 -0.00176 0.00174 -0.00002 -3.09632 D57 -3.13812 0.00010 0.00573 0.00724 0.01297 -3.12515 D58 0.01961 0.00005 0.00669 0.00801 0.01470 0.03431 D59 -0.00135 0.00004 -0.00549 0.00025 -0.00523 -0.00659 D60 -3.12680 -0.00001 -0.00453 0.00103 -0.00351 -3.13031 D61 -3.13076 -0.00010 -0.00811 -0.00583 -0.01394 3.13849 D62 0.01369 -0.00010 -0.00883 -0.00600 -0.01484 -0.00114 D63 0.01571 -0.00004 0.00321 0.00122 0.00443 0.02013 D64 -3.12303 -0.00004 0.00249 0.00104 0.00353 -3.11950 D65 1.18930 -0.00002 -0.00286 0.00311 0.00025 1.18954 D66 -3.04707 0.00014 -0.00049 0.00289 0.00240 -3.04466 D67 -0.92671 0.00013 -0.00151 0.00482 0.00331 -0.92340 D68 -2.97301 -0.00028 -0.00755 0.00602 -0.00154 -2.97454 D69 -0.92619 -0.00012 -0.00519 0.00581 0.00062 -0.92557 D70 1.19417 -0.00013 -0.00620 0.00773 0.00152 1.19569 D71 -0.85076 -0.00018 -0.00841 0.00816 -0.00024 -0.85100 D72 1.19606 -0.00002 -0.00604 0.00795 0.00191 1.19797 D73 -2.96677 -0.00003 -0.00706 0.00987 0.00282 -2.96395 D74 1.82485 -0.00019 -0.00626 0.00354 -0.00272 1.82214 D75 -0.20482 -0.00001 -0.00520 0.00384 -0.00136 -0.20618 D76 -2.32712 -0.00008 -0.00606 0.00237 -0.00368 -2.33080 D77 -2.31036 -0.00009 -0.00615 0.00391 -0.00224 -2.31260 D78 1.94315 0.00009 -0.00509 0.00421 -0.00088 1.94227 D79 -0.17914 0.00002 -0.00594 0.00274 -0.00320 -0.18235 D80 -0.24943 -0.00014 -0.00767 0.00405 -0.00361 -0.25304 D81 -2.27910 0.00004 -0.00661 0.00435 -0.00225 -2.28136 D82 1.88179 -0.00003 -0.00746 0.00288 -0.00458 1.87721 D83 -2.60406 0.00020 0.00293 -0.00637 -0.00344 -2.60749 D84 -0.52665 0.00006 0.00143 -0.00493 -0.00350 -0.53015 D85 1.52704 0.00017 0.00238 -0.00606 -0.00367 1.52337 D86 1.59805 -0.00022 -0.00024 -0.00572 -0.00596 1.59208 D87 -2.60773 -0.00036 -0.00174 -0.00428 -0.00603 -2.61376 D88 -0.55404 -0.00025 -0.00079 -0.00541 -0.00620 -0.56024 D89 -0.53625 0.00010 0.00205 -0.00737 -0.00532 -0.54157 D90 1.54115 -0.00004 0.00055 -0.00593 -0.00538 1.53577 D91 -2.68834 0.00007 0.00151 -0.00706 -0.00555 -2.69389 D92 0.47519 -0.00018 0.00296 0.00207 0.00503 0.48021 D93 -1.56313 -0.00023 0.00309 0.00205 0.00515 -1.55798 D94 2.65585 -0.00018 0.00191 0.00396 0.00587 2.66173 D95 2.47177 0.00004 0.00210 0.00066 0.00276 2.47453 D96 0.43346 -0.00001 0.00223 0.00064 0.00287 0.43633 D97 -1.63075 0.00004 0.00105 0.00255 0.00360 -1.62715 D98 -1.69767 0.00007 0.00290 0.00192 0.00481 -1.69286 D99 2.54720 0.00002 0.00303 0.00190 0.00493 2.55213 D100 0.48300 0.00006 0.00185 0.00381 0.00566 0.48865 D101 3.13047 0.00008 0.00451 0.00118 0.00569 3.13616 D102 -0.01396 0.00002 0.00369 0.00114 0.00483 -0.00913 D103 -0.01421 0.00007 0.00528 0.00137 0.00666 -0.00755 D104 3.12454 0.00002 0.00447 0.00133 0.00580 3.13034 D105 -0.01965 -0.00001 -0.00064 0.00037 -0.00026 -0.01991 D106 3.12487 0.00005 0.00020 0.00042 0.00062 3.12549 D107 3.13432 -0.00003 -0.00075 0.00038 -0.00037 3.13394 D108 -0.00435 0.00002 0.00009 0.00042 0.00051 -0.00384 Item Value Threshold Converged? Maximum Force 0.005072 0.002500 NO RMS Force 0.000631 0.001667 YES Maximum Displacement 0.298663 0.010000 NO RMS Displacement 0.056132 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.881902 0.000000 3 P 2.759164 5.217239 0.000000 4 O 1.587204 1.695311 4.086347 0.000000 5 O 1.637717 3.748135 1.650721 2.566542 0.000000 6 O 4.007249 1.583161 6.522479 2.522171 4.968454 7 O 1.582916 4.051321 3.253153 2.488549 2.553469 8 O 3.157650 1.590378 5.576067 2.563734 4.402142 9 O 3.251806 5.286249 1.585140 4.582492 2.550344 10 O 4.065304 6.143504 1.589210 5.106823 2.552361 11 O 7.701045 6.547570 9.475393 6.328224 7.941696 12 O 6.765045 5.165352 8.342150 5.348856 6.758318 13 O 6.112806 4.391795 8.531039 4.599588 6.933538 14 O 1.497625 3.151622 3.123985 2.590054 2.559451 15 O 3.533775 1.473341 5.217261 2.615527 3.803808 16 O 3.105355 5.925841 1.488624 4.546880 2.553862 17 O 8.682376 6.320291 11.037896 7.104422 9.395910 18 O 11.695808 9.662227 14.338010 10.278200 12.791544 19 N 8.424447 6.638145 10.856451 6.935988 9.268438 20 N 10.019793 7.825953 12.565011 8.511711 10.964184 21 C 5.116249 2.648578 7.400009 3.554042 5.774194 22 C 7.328994 5.750048 9.621436 5.844992 8.032194 23 C 5.525988 3.665826 7.731396 3.958272 6.089112 24 C 7.707092 6.072178 9.729617 6.202560 8.119831 25 C 6.833740 4.928552 8.798527 5.293287 7.160141 26 C 8.941882 6.782755 11.400316 7.399230 9.779629 27 C 10.656094 8.680362 13.259046 9.217897 11.700808 28 C 9.047659 7.512450 11.531575 7.658383 10.005530 29 C 10.110728 8.462718 12.674626 8.736696 11.158274 30 H 2.124535 4.879431 2.767422 3.326530 2.587101 31 H 2.692743 2.149847 4.899779 2.641419 3.943175 32 H 4.582869 6.808014 2.142180 5.614994 3.113685 33 H 2.782764 4.652246 2.133445 4.093060 2.586504 34 H 7.425854 6.323448 9.003141 6.090368 7.483911 35 H 7.580687 5.853819 9.051045 6.178682 7.491211 36 H 10.526724 8.155448 13.062634 9.006835 11.454420 37 H 5.149481 2.669547 7.142487 3.673212 5.533311 38 H 5.992699 3.347199 8.358340 4.463801 6.757049 39 H 7.397359 6.218001 9.620727 6.024396 8.096387 40 H 4.852037 3.526513 6.906347 3.367431 5.285377 41 H 8.754765 6.968427 10.772457 7.228970 9.154651 42 H 7.424931 5.189335 9.439177 5.860173 7.794481 43 H 8.781381 7.576954 11.189550 7.480815 9.719301 44 H 10.709017 9.242126 13.275576 9.411239 11.809343 6 7 8 9 10 6 O 0.000000 7 O 4.768590 0.000000 8 O 2.457231 4.226716 0.000000 9 O 6.773785 4.138581 5.345362 0.000000 10 O 7.428287 4.588183 6.757171 2.469412 0.000000 11 O 5.465575 7.708217 7.815238 10.439610 9.788256 12 O 4.424369 7.297315 6.643347 9.060029 8.492918 13 O 2.919114 6.281415 5.251811 9.161180 9.290686 14 O 4.483300 2.646496 2.761334 2.861095 4.544715 15 O 2.622119 4.933344 2.658189 5.141164 5.824889 16 O 7.059433 2.843610 6.128884 2.655419 2.621660 17 O 4.853333 9.129682 7.100643 11.465780 11.660813 18 O 8.103589 11.748094 9.880846 14.771147 15.249545 19 N 5.088169 8.464284 7.339635 11.507568 11.594056 20 N 6.262319 10.238577 8.286551 13.005342 13.356689 21 C 1.451563 5.879179 3.774200 7.729602 8.076340 22 C 4.311261 7.362656 6.667073 10.368647 10.276059 23 C 2.436002 5.953327 4.865277 8.340347 8.329382 24 C 4.802324 7.892597 7.248565 10.513122 10.156675 25 C 3.810093 7.301463 6.220529 9.440304 9.183850 26 C 5.227395 9.196804 7.436681 11.899803 12.118030 27 C 7.104026 10.695114 9.011974 13.752083 14.133622 28 C 5.973128 8.880201 8.044456 12.231547 12.361354 29 C 6.900829 9.956719 8.833938 13.297422 13.565384 30 H 5.710373 0.992063 5.027162 3.796643 4.100274 31 H 3.306865 3.830344 0.989094 4.532783 6.167073 32 H 7.991256 4.810689 7.465578 3.271914 0.972456 33 H 6.151149 3.815357 4.505365 0.983970 3.301615 34 H 5.420813 7.546062 7.709619 9.970208 9.186791 35 H 5.145398 8.195473 7.328553 9.710249 9.099833 36 H 6.637989 10.866674 8.577711 13.409216 13.835046 37 H 2.091725 6.113344 3.997803 7.409728 7.648713 38 H 2.047732 6.755818 4.152600 8.579280 9.081127 39 H 4.869027 7.201424 7.105801 10.496077 10.286957 40 H 2.640724 5.167963 4.839663 7.664231 7.459106 41 H 5.657029 8.978285 8.113906 11.521227 11.159580 42 H 4.036703 8.033525 6.387685 9.936129 9.833512 43 H 6.116202 8.440691 8.131797 11.996935 12.021277 44 H 7.709687 10.423496 9.524820 13.932934 14.215534 11 12 13 14 15 11 O 0.000000 12 O 2.644164 0.000000 13 O 3.210991 3.553859 0.000000 14 O 8.916349 7.812519 6.978899 0.000000 15 O 6.899761 5.007558 5.203245 3.724893 0.000000 16 O 9.763301 9.010267 8.815206 3.569994 6.235384 17 O 4.328100 4.291990 3.038644 9.331213 6.709061 18 O 7.500189 8.559313 6.053882 12.205286 10.484071 19 N 3.581972 4.796016 2.351001 9.252528 7.392910 20 N 5.639634 6.352220 4.175679 10.603434 8.492917 21 C 4.563805 3.242649 2.401891 5.728432 3.049453 22 C 2.384962 3.623846 1.417232 8.298156 6.450039 23 C 3.094991 2.413345 1.428769 6.440456 4.158101 24 C 1.415801 2.469576 2.396337 8.755205 6.440286 25 C 2.427972 1.427511 2.368805 7.782924 5.076101 26 C 4.385802 4.989130 2.976265 9.625124 7.388222 27 C 6.311532 7.423550 4.888984 11.248259 9.502985 28 C 4.425513 6.029984 3.291530 9.870549 8.428335 29 C 5.692011 7.200386 4.433691 10.821031 9.402431 30 H 8.440748 8.021125 7.216374 2.989497 5.609105 31 H 8.483961 7.300246 6.063992 1.915844 3.000462 32 H 9.902780 8.794541 9.629730 5.219483 6.575355 33 H 10.215749 8.858926 8.663042 2.026562 4.649703 34 H 0.977201 1.986818 3.624402 8.664375 6.493019 35 H 3.168898 0.969549 4.296788 8.570722 5.524123 36 H 6.334753 6.743516 4.854076 11.021052 8.715881 37 H 4.903267 2.995809 3.346223 5.735918 2.501315 38 H 4.993346 3.823672 2.569765 6.443433 3.746062 39 H 2.328874 4.176334 2.070521 8.468918 7.016793 40 H 3.044781 2.458573 2.080596 5.947160 4.029587 41 H 2.079324 3.064524 3.233805 9.759384 7.257883 42 H 3.320626 2.091981 2.858710 8.221656 5.220596 43 H 4.243232 6.143269 3.415550 9.698928 8.560869 44 H 6.449959 8.140704 5.284674 11.417538 10.262972 16 17 18 19 20 16 O 0.000000 17 O 11.541876 0.000000 18 O 14.507149 4.569028 0.000000 19 N 11.069963 2.308085 4.061715 0.000000 20 N 12.878936 2.283688 2.286901 2.334681 0.000000 21 C 8.042804 3.751679 7.588221 4.388223 5.521183 22 C 9.853091 2.798777 5.525102 1.468538 3.691789 23 C 8.210666 3.427654 7.209541 3.482721 5.136601 24 C 10.113399 2.917993 6.436468 2.565839 4.409029 25 C 9.369100 2.962559 7.177282 3.467542 4.970697 26 C 11.756939 1.223332 3.591301 1.400271 1.378719 27 C 13.431411 3.619317 1.218510 2.846394 1.414569 28 C 11.583669 3.549330 3.576367 1.383601 2.675127 29 C 12.714897 4.070431 2.396085 2.409088 2.385880 30 H 1.995102 10.075517 12.712208 9.390696 11.208184 31 H 5.433251 8.052528 10.802994 8.209342 9.239519 32 H 2.657095 12.095057 15.624435 11.887983 13.756210 33 H 3.009620 10.932507 14.101122 10.992180 12.391953 34 H 9.391356 4.746643 8.303129 4.366177 6.329049 35 H 9.801338 4.414791 8.792105 5.241477 6.555263 36 H 13.461009 2.470384 2.482015 3.241158 1.014302 37 H 7.960479 4.338087 8.469230 5.254651 6.321745 38 H 8.997866 3.081560 6.832807 4.083585 4.780044 39 H 9.701730 3.842345 5.922731 2.053088 4.386845 40 H 7.328355 4.474740 8.090224 4.218452 6.095020 41 H 11.192560 2.663779 6.055794 2.639531 4.051421 42 H 10.099804 2.342288 6.846637 3.584279 4.568574 43 H 11.126300 4.385558 4.508444 2.082065 3.756924 44 H 13.209628 5.151976 2.705310 3.389805 3.377049 21 22 23 24 25 21 C 0.000000 22 C 3.585186 0.000000 23 C 1.514928 2.342643 0.000000 24 C 3.732080 1.546222 2.409685 0.000000 25 C 2.537026 2.432411 1.537054 1.548362 0.000000 26 C 4.355765 2.474116 3.825280 3.092709 3.600778 27 C 6.552641 4.309530 6.062601 5.261588 6.043520 28 C 5.513405 2.464521 4.602220 3.709014 4.759366 29 C 6.477231 3.728255 5.749601 4.885580 5.874280 30 H 6.788847 8.252794 6.842219 8.722955 8.135572 31 H 4.626226 7.468293 5.635932 8.029051 7.000490 32 H 8.609184 10.531392 8.710015 10.397032 9.530658 33 H 7.207694 9.931386 7.918574 10.178891 9.100449 34 H 4.468994 3.097689 3.103106 1.924930 2.313473 35 H 3.854422 4.235807 3.213465 2.908971 1.962987 36 H 5.836122 4.491402 5.652256 5.027882 5.396078 37 H 1.093505 4.377604 2.153444 4.177009 2.733196 38 H 1.092425 3.643091 2.146564 3.908855 2.849421 39 H 4.357401 1.094411 3.008788 2.143003 3.225958 40 H 2.155656 2.881898 1.099167 2.870045 2.159061 41 H 4.479166 2.204519 3.335530 1.096270 2.215757 42 H 2.619063 2.952152 2.179441 2.179246 1.090439 43 H 5.789599 2.576960 4.724746 3.859677 5.004346 44 H 7.404772 4.588467 6.649503 5.789541 6.847412 26 27 28 29 30 26 C 0.000000 27 C 2.518813 0.000000 28 C 2.418922 2.429588 0.000000 29 C 2.847244 1.454943 1.349279 0.000000 30 H 10.151797 11.653549 9.788762 10.880352 0.000000 31 H 8.375530 9.929053 8.872449 9.688275 4.503083 32 H 12.501075 14.485839 12.602962 13.837481 4.208645 33 H 11.341720 13.118421 11.693296 12.703589 3.651856 34 H 5.016729 7.118531 5.317618 6.582471 8.230100 35 H 5.243967 7.707175 6.525924 7.619144 8.903175 36 H 2.028558 2.072230 3.689277 3.306127 11.845104 37 H 5.128648 7.447935 6.458678 7.438508 6.946934 38 H 3.749505 5.881210 5.226518 6.015216 7.693620 39 H 3.338411 4.714834 2.465818 3.814862 8.042992 40 H 4.782980 6.914678 5.188898 6.426726 6.000006 41 H 2.865768 4.953858 3.770181 4.762230 9.814959 42 H 3.282090 5.800655 4.960020 5.898683 8.895398 43 H 3.359926 3.431878 1.084532 2.131014 9.302959 44 H 3.928814 2.187550 2.125282 1.081644 11.320825 31 32 33 34 35 31 H 0.000000 32 H 6.895887 0.000000 33 H 3.640002 4.099067 0.000000 34 H 8.331527 9.303561 9.811190 0.000000 35 H 8.003379 9.418757 9.531314 2.502960 0.000000 36 H 9.553287 14.285274 12.775596 6.941859 6.836762 37 H 4.754528 8.225301 6.963086 4.596145 3.468157 38 H 5.094682 9.646867 7.990397 5.026988 4.273446 39 H 7.826738 10.450262 10.099521 3.167188 4.862074 40 H 5.463907 7.769705 7.326834 2.894340 3.401904 41 H 8.937702 11.409368 11.179880 2.577956 3.182202 42 H 7.235083 10.254988 9.545121 3.252263 2.196481 43 H 8.884777 12.189612 11.501351 5.167011 6.736174 44 H 10.338737 14.449201 13.332636 7.377092 8.594486 36 37 38 39 40 36 H 0.000000 37 H 6.544036 0.000000 38 H 4.971538 1.793616 0.000000 39 H 5.284499 5.150734 4.563080 0.000000 40 H 6.678214 2.549276 3.054121 3.199920 0.000000 41 H 4.579231 4.867038 4.450388 2.822898 3.918772 42 H 4.805379 2.727380 2.551523 3.923988 3.039025 43 H 4.770561 6.737460 5.692283 2.105517 5.092667 44 H 4.219894 8.396567 6.982423 4.476173 7.241369 41 42 43 44 41 H 0.000000 42 H 2.398047 0.000000 43 H 4.104039 5.418165 0.000000 44 H 5.694099 6.938017 2.487213 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.615479 -0.745035 0.579234 2 15 0 -1.437444 -1.014876 -1.288574 3 15 0 -6.095093 0.464437 0.538315 4 8 0 -2.125073 -0.418681 0.141739 5 8 0 -4.485926 0.586838 0.191220 6 8 0 0.098580 -0.982506 -0.906504 7 8 0 -3.544631 -0.738270 2.160549 8 8 0 -1.752866 -2.571160 -1.200287 9 8 0 -6.651326 -0.527829 -0.565624 10 8 0 -6.695433 1.858591 0.067662 11 8 0 2.943719 3.265433 1.025521 12 8 0 1.592557 3.168194 -1.245274 13 8 0 2.429579 0.151168 0.436052 14 8 0 -4.206742 -1.940350 -0.102315 15 8 0 -1.879307 -0.231397 -2.455472 16 8 0 -6.249635 0.119521 1.978160 17 8 0 4.746177 0.270497 -1.526724 18 8 0 7.980785 -2.263866 0.470858 19 7 0 4.755074 0.184991 0.779759 20 7 0 6.346028 -0.974546 -0.475261 21 6 0 1.005269 -0.011337 -1.491126 22 6 0 3.507584 0.952126 0.888730 23 6 0 1.564410 0.900981 -0.418725 24 6 0 3.451626 2.296453 0.126854 25 6 0 2.424289 2.033927 -1.001456 26 6 0 5.242192 -0.148595 -0.489963 27 6 0 7.010354 -1.545569 0.635418 28 6 0 5.324077 -0.356929 1.918579 29 6 0 6.399275 -1.171929 1.901844 30 1 0 -4.444401 -0.531585 2.523708 31 1 0 -2.710757 -2.724027 -1.006935 32 1 0 -6.920913 2.419490 0.829385 33 1 0 -6.040305 -1.291752 -0.671803 34 1 0 2.278655 3.771475 0.519030 35 1 0 1.984067 3.686485 -1.965080 36 1 0 6.714921 -1.215385 -1.388893 37 1 0 0.479662 0.574635 -2.250156 38 1 0 1.815562 -0.583606 -1.948646 39 1 0 3.394199 1.177542 1.953656 40 1 0 0.745127 1.342267 0.166263 41 1 0 4.435337 2.591338 -0.256766 42 1 0 2.936543 1.708109 -1.907268 43 1 0 4.841312 -0.065323 2.844923 44 1 0 6.825402 -1.564897 2.815050 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3116112 0.0492703 0.0476557 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3671.3969983050 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17396695 A.U. after 11 cycles Convg = 0.7899D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001878076 RMS 0.000402556 Step number 54 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.28D+00 RLast= 1.39D-01 DXMaxT set to 3.17D-01 Eigenvalues --- 0.00033 0.00233 0.00378 0.00412 0.00534 Eigenvalues --- 0.00592 0.00900 0.01091 0.01169 0.01478 Eigenvalues --- 0.01799 0.02336 0.02554 0.02616 0.02622 Eigenvalues --- 0.02676 0.02801 0.02997 0.03327 0.03429 Eigenvalues --- 0.03563 0.04058 0.04384 0.04730 0.04872 Eigenvalues --- 0.05281 0.05317 0.05486 0.05594 0.05710 Eigenvalues --- 0.05746 0.06000 0.06229 0.06564 0.06756 Eigenvalues --- 0.07583 0.08105 0.08248 0.08696 0.10732 Eigenvalues --- 0.11853 0.13415 0.14025 0.14469 0.14584 Eigenvalues --- 0.14947 0.15301 0.15484 0.15652 0.15712 Eigenvalues --- 0.15967 0.16005 0.16043 0.16120 0.16221 Eigenvalues --- 0.16633 0.16935 0.17131 0.17777 0.17920 Eigenvalues --- 0.18244 0.18435 0.19529 0.20425 0.21088 Eigenvalues --- 0.21610 0.21958 0.22026 0.22357 0.22464 Eigenvalues --- 0.23297 0.23600 0.23788 0.24472 0.24739 Eigenvalues --- 0.25001 0.25324 0.26204 0.27781 0.28399 Eigenvalues --- 0.32495 0.32736 0.33711 0.33898 0.33955 Eigenvalues --- 0.34316 0.34428 0.35112 0.36582 0.37009 Eigenvalues --- 0.38616 0.40027 0.42187 0.43271 0.45398 Eigenvalues --- 0.47706 0.48491 0.49408 0.50620 0.51319 Eigenvalues --- 0.51637 0.52120 0.53293 0.55201 0.56478 Eigenvalues --- 0.61024 0.61239 0.62408 0.65021 0.75547 Eigenvalues --- 0.77234 0.77957 0.81058 0.84132 0.90379 Eigenvalues --- 0.92774 0.93997 0.95315 0.96880 0.97597 Eigenvalues --- 0.98635 0.99423 0.99826 1.00710 1.01799 Eigenvalues --- 1.094371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.57510 -0.41989 -0.12263 -0.03258 Cosine: 0.994 > 0.500 Length: 0.972 GDIIS step was calculated using 4 of the last 54 vectors. Iteration 1 RMS(Cart)= 0.09349880 RMS(Int)= 0.00088282 Iteration 2 RMS(Cart)= 0.00512684 RMS(Int)= 0.00000531 Iteration 3 RMS(Cart)= 0.00000753 RMS(Int)= 0.00000493 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000493 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99938 -0.00164 0.00124 -0.00176 -0.00052 2.99886 R2 3.09484 -0.00176 0.00109 -0.00128 -0.00019 3.09465 R3 2.99128 0.00127 0.00028 0.00129 0.00156 2.99284 R4 2.83010 0.00085 -0.00107 0.00064 -0.00044 2.82966 R5 3.20367 0.00032 -0.00329 0.00243 -0.00087 3.20281 R6 2.99174 0.00067 0.00101 -0.00011 0.00091 2.99265 R7 3.00538 -0.00030 0.00102 -0.00088 0.00014 3.00552 R8 2.78421 -0.00057 -0.00018 -0.00047 -0.00065 2.78356 R9 3.11941 0.00183 -0.00123 0.00082 -0.00041 3.11900 R10 2.99548 0.00081 0.00029 0.00063 0.00092 2.99640 R11 3.00317 0.00091 -0.00007 0.00102 0.00095 3.00412 R12 2.81309 -0.00063 -0.00022 -0.00068 -0.00090 2.81219 R13 2.74306 0.00019 -0.00039 0.00002 -0.00037 2.74269 R14 1.87473 -0.00155 -0.00045 -0.00192 -0.00237 1.87235 R15 1.86912 -0.00188 -0.00046 -0.00198 -0.00244 1.86667 R16 1.85943 0.00179 -0.00134 0.00156 0.00022 1.85966 R17 1.83768 -0.00015 -0.00030 -0.00004 -0.00033 1.83734 R18 2.67548 -0.00024 0.00031 -0.00061 -0.00030 2.67518 R19 1.84664 -0.00025 -0.00007 -0.00016 -0.00022 1.84642 R20 2.69761 -0.00039 -0.00020 -0.00091 -0.00110 2.69650 R21 1.83218 -0.00006 -0.00004 0.00000 -0.00004 1.83214 R22 2.67818 -0.00004 -0.00007 -0.00093 -0.00100 2.67718 R23 2.69998 0.00009 -0.00000 0.00027 0.00027 2.70025 R24 2.31176 -0.00008 0.00008 -0.00008 0.00000 2.31177 R25 2.30265 -0.00000 -0.00000 0.00003 0.00003 2.30268 R26 2.77513 -0.00030 0.00046 -0.00038 0.00008 2.77522 R27 2.64613 -0.00003 -0.00045 -0.00011 -0.00056 2.64557 R28 2.61463 0.00003 0.00018 0.00006 0.00024 2.61487 R29 2.60540 0.00015 0.00004 0.00006 0.00010 2.60550 R30 2.67315 -0.00006 0.00020 -0.00013 0.00007 2.67322 R31 1.91675 -0.00004 -0.00006 -0.00002 -0.00008 1.91667 R32 2.86280 0.00004 0.00078 0.00128 0.00206 2.86486 R33 2.06642 0.00003 0.00019 0.00021 0.00040 2.06682 R34 2.06438 -0.00008 -0.00030 -0.00079 -0.00108 2.06330 R35 2.92194 0.00030 -0.00032 0.00018 -0.00013 2.92180 R36 2.06814 -0.00004 -0.00005 -0.00014 -0.00019 2.06795 R37 2.90461 0.00011 -0.00004 0.00089 0.00084 2.90545 R38 2.07712 0.00006 0.00004 0.00008 0.00012 2.07724 R39 2.92598 -0.00019 -0.00132 -0.00032 -0.00165 2.92433 R40 2.07165 0.00003 0.00007 0.00002 0.00009 2.07174 R41 2.06063 0.00026 -0.00018 0.00033 0.00016 2.06079 R42 2.74944 0.00005 -0.00023 0.00019 -0.00005 2.74940 R43 2.54977 -0.00005 -0.00000 -0.00001 -0.00001 2.54975 R44 2.04947 -0.00004 -0.00010 -0.00009 -0.00019 2.04928 R45 2.04401 -0.00002 -0.00002 -0.00005 -0.00007 2.04394 A1 1.84062 0.00048 -0.00256 0.00053 -0.00203 1.83859 A2 1.80540 -0.00044 -0.00086 0.00045 -0.00042 1.80498 A3 1.99258 0.00011 0.00030 -0.00026 0.00005 1.99263 A4 1.83071 -0.00057 -0.00105 -0.00033 -0.00139 1.82932 A5 1.90862 0.00024 0.00279 0.00005 0.00283 1.91145 A6 2.06656 0.00015 0.00075 -0.00034 0.00041 2.06698 A7 1.75456 -0.00047 -0.00046 0.00307 0.00262 1.75718 A8 1.78939 -0.00003 0.00151 0.00132 0.00283 1.79222 A9 1.93859 0.00002 0.00065 -0.00364 -0.00299 1.93559 A10 1.77117 -0.00021 -0.00108 -0.00465 -0.00573 1.76544 A11 2.06149 0.00033 -0.00003 0.00173 0.00170 2.06319 A12 2.10001 0.00021 -0.00045 0.00241 0.00195 2.10196 A13 1.81527 0.00091 0.00216 -0.00099 0.00116 1.81644 A14 1.81412 -0.00020 -0.00075 -0.00022 -0.00097 1.81315 A15 1.89839 -0.00075 0.00072 -0.00055 0.00017 1.89855 A16 1.78272 -0.00046 -0.00293 -0.00013 -0.00306 1.77966 A17 2.08534 0.00017 -0.00008 0.00110 0.00101 2.08635 A18 2.03812 0.00037 0.00090 0.00051 0.00141 2.03952 A19 2.14256 0.00101 0.00003 -0.00075 -0.00072 2.14184 A20 1.99106 0.00114 0.00227 0.00198 0.00425 1.99531 A21 2.12059 -0.00021 -0.00268 -0.00226 -0.00494 2.11565 A22 1.90286 0.00010 -0.00135 0.00040 -0.00095 1.90190 A23 1.93282 -0.00015 -0.00015 -0.00126 -0.00141 1.93141 A24 1.92116 -0.00012 0.00143 -0.00226 -0.00083 1.92033 A25 1.94079 -0.00035 0.00012 -0.00214 -0.00202 1.93877 A26 1.84375 -0.00061 0.00101 -0.00323 -0.00222 1.84154 A27 1.89261 -0.00005 -0.00005 0.00055 0.00050 1.89311 A28 1.93381 0.00011 -0.00043 0.00142 0.00098 1.93479 A29 2.07973 -0.00028 0.00019 -0.00049 -0.00031 2.07941 A30 2.08618 0.00025 -0.00047 0.00134 0.00086 2.08704 A31 2.10595 0.00006 0.00011 0.00035 0.00046 2.10641 A32 2.24747 -0.00006 -0.00013 -0.00025 -0.00042 2.24705 A33 2.00846 0.00005 0.00012 0.00024 0.00034 2.00879 A34 2.02705 0.00002 -0.00008 0.00001 -0.00009 2.02696 A35 1.92661 -0.00022 0.00045 0.00293 0.00339 1.92999 A36 1.91543 0.00017 -0.00078 0.00046 -0.00032 1.91510 A37 1.85616 0.00001 -0.00057 -0.00451 -0.00508 1.85108 A38 1.92417 -0.00019 -0.00076 -0.00046 -0.00122 1.92295 A39 1.91578 0.00031 0.00117 0.00067 0.00185 1.91762 A40 1.92467 -0.00007 0.00052 0.00081 0.00132 1.92599 A41 1.90416 0.00024 0.00066 0.00061 0.00127 1.90543 A42 1.88226 -0.00008 -0.00026 0.00028 0.00001 1.88227 A43 1.92667 -0.00009 -0.00026 -0.00046 -0.00072 1.92595 A44 2.03572 -0.00023 0.00015 -0.00172 -0.00157 2.03415 A45 1.84191 0.00004 -0.00062 0.00028 -0.00034 1.84157 A46 1.87196 0.00011 0.00028 0.00103 0.00131 1.87327 A47 1.90811 0.00032 0.00012 -0.00078 -0.00067 1.90744 A48 1.84926 -0.00011 -0.00006 0.00172 0.00165 1.85091 A49 1.92158 -0.00005 -0.00079 -0.00070 -0.00149 1.92010 A50 1.96275 -0.00004 0.00221 0.00133 0.00355 1.96630 A51 1.92135 -0.00023 -0.00159 -0.00111 -0.00270 1.91864 A52 1.89952 0.00012 0.00013 -0.00039 -0.00026 1.89926 A53 1.87053 0.00046 -0.00119 0.00268 0.00149 1.87202 A54 1.91831 -0.00035 -0.00025 -0.00084 -0.00109 1.91722 A55 1.93899 -0.00008 -0.00016 -0.00082 -0.00099 1.93800 A56 1.80870 -0.00002 0.00043 0.00171 0.00214 1.81083 A57 1.95392 -0.00008 0.00044 -0.00147 -0.00103 1.95289 A58 1.96707 0.00009 0.00067 -0.00093 -0.00026 1.96681 A59 1.90125 0.00013 0.00004 0.00004 0.00008 1.90133 A60 1.95663 -0.00027 0.00055 -0.00048 0.00007 1.95670 A61 1.94899 0.00009 0.00018 -0.00001 0.00017 1.94916 A62 1.79249 0.00012 -0.00045 0.00149 0.00103 1.79352 A63 1.93638 -0.00015 -0.00052 -0.00082 -0.00134 1.93505 A64 1.92229 0.00008 0.00013 -0.00013 0.00000 1.92229 A65 2.14816 -0.00016 0.00005 -0.00055 -0.00050 2.14766 A66 2.13992 0.00017 -0.00002 0.00047 0.00045 2.14037 A67 1.99497 -0.00001 -0.00004 0.00010 0.00006 1.99503 A68 2.10127 0.00003 -0.00008 0.00002 -0.00006 2.10121 A69 2.21859 -0.00007 0.00000 -0.00023 -0.00022 2.21837 A70 1.96332 0.00004 0.00008 0.00021 0.00028 1.96360 A71 2.15806 -0.00005 -0.00009 -0.00031 -0.00040 2.15765 A72 1.99836 -0.00000 0.00003 0.00013 0.00016 1.99852 A73 2.12671 0.00005 0.00007 0.00019 0.00026 2.12697 A74 2.09509 0.00002 0.00001 0.00007 0.00007 2.09516 A75 2.06703 -0.00005 0.00016 -0.00026 -0.00010 2.06693 A76 2.12106 0.00003 -0.00017 0.00019 0.00002 2.12108 D1 -1.76629 -0.00059 0.00651 0.00031 0.00682 -1.75947 D2 2.59891 0.00003 0.00891 0.00031 0.00922 2.60812 D3 0.32927 0.00011 0.00841 0.00057 0.00898 0.33825 D4 3.12473 0.00115 -0.00154 -0.00316 -0.00470 3.12003 D5 -1.25865 0.00062 -0.00387 -0.00259 -0.00645 -1.26510 D6 0.97472 0.00059 -0.00193 -0.00319 -0.00512 0.96960 D7 2.70684 0.00021 0.01176 -0.00046 0.01130 2.71814 D8 0.78151 0.00005 0.01526 -0.00109 0.01416 0.79567 D9 -1.35227 0.00009 0.01196 -0.00066 0.01130 -1.34097 D10 -2.70679 -0.00005 -0.00392 0.00072 -0.00320 -2.71000 D11 -0.88469 -0.00041 -0.00481 -0.00300 -0.00781 -0.89250 D12 1.38037 -0.00016 -0.00394 -0.00135 -0.00529 1.37508 D13 -1.88915 0.00020 0.00730 0.06258 0.06988 -1.81928 D14 2.55729 0.00041 0.00610 0.06155 0.06765 2.62494 D15 0.22141 0.00005 0.00776 0.06120 0.06896 0.29037 D16 0.88211 0.00015 -0.00148 0.00044 -0.00103 0.88108 D17 2.69128 -0.00042 -0.00187 0.00275 0.00088 2.69216 D18 -1.27899 0.00001 -0.00334 0.00258 -0.00075 -1.27974 D19 -1.27723 -0.00055 -0.01838 -0.00286 -0.02125 -1.29848 D20 -3.13734 -0.00029 -0.01568 -0.00232 -0.01800 3.12784 D21 0.96293 -0.00021 -0.01670 -0.00249 -0.01919 0.94374 D22 0.77110 0.00030 0.02592 0.00228 0.02820 0.79930 D23 2.65464 0.00021 0.02481 0.00169 0.02650 2.68114 D24 -1.34887 0.00043 0.02326 0.00312 0.02637 -1.32250 D25 -1.86321 0.00073 0.00283 -0.01031 -0.00748 -1.87069 D26 2.53555 -0.00003 0.00171 -0.00913 -0.00743 2.52812 D27 0.22727 -0.00014 0.00372 -0.01088 -0.00716 0.22011 D28 2.03697 -0.00045 -0.01551 -0.08322 -0.09873 1.93824 D29 -0.08730 -0.00018 -0.01434 -0.08486 -0.09920 -0.18650 D30 -2.16905 -0.00020 -0.01420 -0.08348 -0.09769 -2.26673 D31 -2.35632 -0.00013 -0.00229 0.00433 0.00205 -2.35428 D32 -0.40191 -0.00008 -0.00252 0.00731 0.00478 -0.39712 D33 1.78730 -0.00029 -0.00195 0.00490 0.00295 1.79025 D34 -2.66848 0.00011 0.00266 0.00155 0.00420 -2.66427 D35 1.64301 0.00004 0.00288 -0.00002 0.00287 1.64589 D36 -0.52370 0.00007 0.00216 0.00053 0.00269 -0.52101 D37 -2.36151 0.00017 -0.00111 0.00387 0.00277 -2.35874 D38 -0.13473 -0.00001 -0.00065 0.00231 0.00167 -0.13307 D39 1.90521 0.00003 -0.00061 0.00345 0.00285 1.90806 D40 2.54483 0.00002 0.00386 -0.00619 -0.00233 2.54250 D41 0.42567 -0.00003 0.00120 -0.00836 -0.00717 0.41850 D42 -1.62555 -0.00009 0.00148 -0.00850 -0.00703 -1.63258 D43 1.17375 -0.00000 -0.00174 0.00346 0.00172 1.17547 D44 -0.96334 0.00008 -0.00204 0.00385 0.00181 -0.96153 D45 -3.03920 0.00004 -0.00204 0.00337 0.00133 -3.03786 D46 -1.80784 -0.00021 -0.00050 -0.00503 -0.00553 -1.81337 D47 2.33825 -0.00014 -0.00080 -0.00464 -0.00544 2.33281 D48 0.26240 -0.00017 -0.00080 -0.00512 -0.00592 0.25648 D49 0.12007 -0.00020 -0.00112 -0.00680 -0.00792 0.11216 D50 -3.03948 -0.00017 -0.00198 -0.00525 -0.00722 -3.04671 D51 3.09981 0.00004 -0.00242 0.00188 -0.00055 3.09926 D52 -0.05975 0.00007 -0.00328 0.00343 0.00015 -0.05961 D53 3.03586 0.00014 -0.00150 0.00547 0.00397 3.03983 D54 -0.11718 0.00017 -0.00103 0.00653 0.00550 -0.11168 D55 0.05672 -0.00005 -0.00025 -0.00308 -0.00332 0.05340 D56 -3.09632 -0.00002 0.00022 -0.00202 -0.00180 -3.09812 D57 -3.12515 -0.00001 0.00681 0.00025 0.00706 -3.11809 D58 0.03431 -0.00004 0.00766 -0.00128 0.00638 0.04070 D59 -0.00659 0.00003 -0.00173 0.00064 -0.00109 -0.00768 D60 -3.13031 0.00000 -0.00088 -0.00089 -0.00177 -3.13208 D61 3.13849 -0.00002 -0.00738 -0.00103 -0.00841 3.13008 D62 -0.00114 -0.00002 -0.00749 -0.00133 -0.00881 -0.00996 D63 0.02013 -0.00006 0.00124 -0.00143 -0.00019 0.01994 D64 -3.11950 -0.00006 0.00113 -0.00172 -0.00059 -3.12009 D65 1.18954 -0.00003 0.00215 -0.01755 -0.01539 1.17416 D66 -3.04466 0.00001 0.00350 -0.01511 -0.01161 -3.05627 D67 -0.92340 -0.00004 0.00405 -0.01548 -0.01143 -0.93484 D68 -2.97454 -0.00010 0.00096 -0.01534 -0.01437 -2.98891 D69 -0.92557 -0.00006 0.00231 -0.01290 -0.01059 -0.93616 D70 1.19569 -0.00010 0.00286 -0.01327 -0.01042 1.18528 D71 -0.85100 -0.00011 0.00187 -0.01418 -0.01230 -0.86331 D72 1.19797 -0.00007 0.00323 -0.01174 -0.00852 1.18945 D73 -2.96395 -0.00011 0.00378 -0.01212 -0.00835 -2.97230 D74 1.82214 -0.00021 -0.00083 0.00542 0.00459 1.82673 D75 -0.20618 0.00001 -0.00025 0.00444 0.00420 -0.20198 D76 -2.33080 -0.00004 -0.00156 0.00528 0.00373 -2.32707 D77 -2.31260 -0.00012 -0.00005 0.00522 0.00517 -2.30743 D78 1.94227 0.00009 0.00053 0.00425 0.00478 1.94705 D79 -0.18235 0.00004 -0.00078 0.00509 0.00431 -0.17804 D80 -0.25304 -0.00012 -0.00054 0.00526 0.00472 -0.24832 D81 -2.28136 0.00009 0.00004 0.00429 0.00433 -2.27703 D82 1.87721 0.00004 -0.00127 0.00512 0.00386 1.88107 D83 -2.60749 0.00021 -0.00169 0.01067 0.00899 -2.59851 D84 -0.53015 0.00001 -0.00127 0.01091 0.00964 -0.52052 D85 1.52337 0.00010 -0.00160 0.01120 0.00960 1.53297 D86 1.59208 -0.00009 -0.00304 0.00979 0.00675 1.59883 D87 -2.61376 -0.00028 -0.00262 0.01002 0.00740 -2.60636 D88 -0.56024 -0.00019 -0.00295 0.01032 0.00736 -0.55288 D89 -0.54157 0.00015 -0.00258 0.01058 0.00800 -0.53357 D90 1.53577 -0.00004 -0.00216 0.01082 0.00865 1.54442 D91 -2.69389 0.00005 -0.00249 0.01111 0.00862 -2.68528 D92 0.48021 -0.00028 0.00218 -0.01197 -0.00979 0.47043 D93 -1.55798 -0.00036 0.00214 -0.01264 -0.01050 -1.56848 D94 2.66173 -0.00029 0.00292 -0.01243 -0.00951 2.65222 D95 2.47453 0.00009 0.00093 -0.00839 -0.00746 2.46706 D96 0.43633 0.00001 0.00089 -0.00906 -0.00818 0.42816 D97 -1.62715 0.00008 0.00167 -0.00885 -0.00718 -1.63433 D98 -1.69286 0.00003 0.00209 -0.00958 -0.00749 -1.70035 D99 2.55213 -0.00006 0.00205 -0.01025 -0.00820 2.54393 D100 0.48865 0.00002 0.00283 -0.01004 -0.00721 0.48145 D101 3.13616 0.00005 0.00290 0.00156 0.00445 3.14061 D102 -0.00913 -0.00001 0.00230 -0.00002 0.00227 -0.00686 D103 -0.00755 0.00005 0.00301 0.00188 0.00489 -0.00266 D104 3.13034 -0.00001 0.00241 0.00030 0.00271 3.13305 D105 -0.01991 -0.00001 0.00033 0.00017 0.00050 -0.01941 D106 3.12549 0.00005 0.00094 0.00181 0.00275 3.12825 D107 3.13394 -0.00005 -0.00017 -0.00096 -0.00113 3.13281 D108 -0.00384 0.00002 0.00045 0.00067 0.00112 -0.00272 Item Value Threshold Converged? Maximum Force 0.001878 0.002500 YES RMS Force 0.000403 0.001667 YES Maximum Displacement 0.427261 0.010000 NO RMS Displacement 0.095057 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.880692 0.000000 3 P 2.762694 5.210696 0.000000 4 O 1.586930 1.694852 4.086482 0.000000 5 O 1.637616 3.740875 1.650504 2.564264 0.000000 6 O 4.009853 1.583640 6.521321 2.524908 4.965495 7 O 1.583743 4.053300 3.260558 2.488569 2.552676 8 O 3.164077 1.590453 5.581288 2.566333 4.403972 9 O 3.271862 5.285543 1.585627 4.592118 2.551709 10 O 4.066835 6.137202 1.589713 5.102867 2.551615 11 O 7.504691 6.487923 9.207322 6.175291 7.696131 12 O 6.638711 5.126708 8.161821 5.248577 6.590677 13 O 5.966598 4.342938 8.361637 4.464373 6.765953 14 O 1.497394 3.151892 3.129232 2.589670 2.561739 15 O 3.526522 1.472995 5.197299 2.612192 3.787229 16 O 3.099581 5.916668 1.488149 4.545370 2.553460 17 O 8.591592 6.314448 10.927016 7.012990 9.282797 18 O 11.591169 9.661188 14.211530 10.177590 12.663747 19 N 8.270657 6.602194 10.668960 6.799339 9.087665 20 N 9.922611 7.826919 12.446327 8.416304 10.843506 21 C 5.080410 2.645172 7.353089 3.514752 5.724306 22 C 7.155394 5.697998 9.408722 5.694233 7.828487 23 C 5.404210 3.619116 7.583987 3.844775 5.942434 24 C 7.541787 6.024677 9.514007 6.063014 7.916472 25 C 6.711794 4.895784 8.636823 5.186565 7.004532 26 C 8.830353 6.770595 11.264334 7.292688 9.643943 27 C 10.539697 8.672402 13.117149 9.109270 11.560096 28 C 8.879427 7.474251 11.324760 7.514708 9.809561 29 C 9.961479 8.437609 12.490600 8.606908 10.982376 30 H 2.123723 4.879132 2.779046 3.327065 2.590673 31 H 2.699768 2.148015 4.908972 2.642924 3.948368 32 H 4.580645 6.803311 2.141149 5.611422 3.115120 33 H 2.814663 4.668326 2.133401 4.118655 2.599018 34 H 7.239032 6.263335 8.740197 5.948072 7.244241 35 H 7.470656 5.826194 8.886858 6.092032 7.341278 36 H 10.453580 8.169397 12.974236 8.928474 11.359869 37 H 5.132884 2.670304 7.113268 3.656274 5.504317 38 H 5.981490 3.373971 8.339774 4.441372 6.731177 39 H 7.187652 6.150192 9.361363 5.851456 7.853181 40 H 4.687883 3.446658 6.710527 3.220787 5.091195 41 H 8.598541 6.928931 10.565857 7.096310 8.960948 42 H 7.338844 5.179285 9.321778 5.779949 7.679442 43 H 8.584814 7.524134 10.946075 7.320187 9.493081 44 H 10.549703 9.213313 13.077349 9.276605 11.622585 6 7 8 9 10 6 O 0.000000 7 O 4.775835 0.000000 8 O 2.451891 4.238125 0.000000 9 O 6.778068 4.168005 5.364190 0.000000 10 O 7.422466 4.583365 6.765361 2.467127 0.000000 11 O 5.477963 7.475047 7.774506 10.209702 9.478491 12 O 4.437068 7.155746 6.620102 8.897504 8.280719 13 O 2.913821 6.104504 5.228453 9.029995 9.101917 14 O 4.484448 2.647341 2.768640 2.892260 4.557631 15 O 2.623574 4.927675 2.659442 5.118321 5.808332 16 O 7.059897 2.847471 6.124759 2.656221 2.622826 17 O 4.835368 8.992556 7.131041 11.406489 11.527716 18 O 8.088922 11.579075 9.924740 14.718732 15.096711 19 N 5.077242 8.257780 7.335786 11.375226 11.379737 20 N 6.250868 10.083727 8.330482 12.951895 13.212753 21 C 1.451367 5.834725 3.785714 7.699135 8.018689 22 C 4.306553 7.145007 6.641506 10.202310 10.036058 23 C 2.439611 5.817786 4.840704 8.217262 8.163047 24 C 4.803125 7.688699 7.225887 10.338234 9.907942 25 C 3.815446 7.154545 6.211024 9.308276 8.994935 26 C 5.213836 9.033372 7.462181 11.821032 11.957342 27 C 7.091772 10.516609 9.046162 13.679598 13.964947 28 C 5.966166 8.652268 8.037878 12.085291 12.126082 29 C 6.892601 9.744480 8.845222 13.180022 13.352779 30 H 5.716390 0.990807 5.033886 3.826865 4.100526 31 H 3.301003 3.840982 0.987802 4.559630 6.182305 32 H 7.988179 4.798811 7.471336 3.267301 0.972280 33 H 6.172749 3.852997 4.536207 0.984088 3.304894 34 H 5.434945 7.332739 7.665230 9.736910 8.880174 35 H 5.155787 8.066289 7.317203 9.563854 8.902678 36 H 6.624768 10.735815 8.637543 13.387886 13.723161 37 H 2.091482 6.092581 4.004483 7.385722 7.611687 38 H 2.043366 6.723882 4.205009 8.590048 9.049825 39 H 4.866958 6.942153 7.059933 10.284792 9.997843 40 H 2.647737 5.005062 4.777464 7.484239 7.244609 41 H 5.652556 8.777539 8.101699 11.359422 10.918381 42 H 4.037872 7.918115 6.404797 9.851731 9.691440 43 H 6.112285 8.182727 8.105008 11.812046 11.748266 44 H 7.702601 10.198470 9.530980 13.803521 13.987599 11 12 13 14 15 11 O 0.000000 12 O 2.638737 0.000000 13 O 3.214151 3.552463 0.000000 14 O 8.757166 7.712960 6.870729 0.000000 15 O 6.836798 4.964030 5.165921 3.722372 0.000000 16 O 9.491726 8.838787 8.636728 3.553280 6.214922 17 O 4.325467 4.297617 3.036038 9.294060 6.731571 18 O 7.494078 8.561618 6.057417 12.165016 10.513111 19 N 3.580154 4.796493 2.351673 9.149355 7.375920 20 N 5.633095 6.355310 4.180246 10.567469 8.522720 21 C 4.571130 3.250430 2.402340 5.712793 3.054911 22 C 2.386087 3.621792 1.416705 8.168856 6.409362 23 C 3.101396 2.413315 1.428911 6.347897 4.115047 24 C 1.415643 2.468423 2.395875 8.632304 6.400296 25 C 2.426190 1.426927 2.370745 7.697199 5.049310 26 C 4.381857 4.992525 2.977725 9.569058 7.401811 27 C 6.305356 7.425146 4.893095 11.192783 9.522100 28 C 4.421891 6.028804 3.295523 9.753098 8.407401 29 C 5.686594 7.199940 4.438614 10.726951 9.398357 30 H 8.186254 7.867876 7.033533 2.984534 5.601290 31 H 8.406377 7.253394 6.013741 1.925040 3.000577 32 H 9.574118 8.579111 9.428325 5.224519 6.563486 33 H 10.034926 8.738456 8.566836 2.067268 4.645541 34 H 0.977084 1.977942 3.625049 8.508835 6.424081 35 H 3.162380 0.969528 4.297340 8.489261 5.496070 36 H 6.328209 6.748301 4.858134 11.012509 8.763022 37 H 4.912643 3.008799 3.347283 5.731592 2.509226 38 H 4.997296 3.827868 2.576599 6.465869 3.790068 39 H 2.331294 4.171337 2.069483 8.301366 6.955509 40 H 3.058511 2.456225 2.079713 5.805254 3.941180 41 H 2.078534 3.066535 3.231696 9.649517 7.231256 42 H 3.317411 2.091653 2.864508 8.176320 5.225062 43 H 4.241150 6.140170 3.419076 9.548302 8.520234 44 H 6.444739 8.139493 5.289860 11.311936 10.253639 16 17 18 19 20 16 O 0.000000 17 O 11.412073 0.000000 18 O 14.346568 4.569310 0.000000 19 N 10.860852 2.307508 4.061423 0.000000 20 N 12.732776 2.284019 2.286911 2.334522 0.000000 21 C 7.995725 3.744380 7.588120 4.386932 5.522317 22 C 9.626369 2.797156 5.525127 1.468581 3.691868 23 C 8.065144 3.422879 7.210884 3.482858 5.138331 24 C 9.890116 2.915763 6.432696 2.564574 4.404366 25 C 9.206751 2.965782 7.180662 3.470381 4.974272 26 C 11.598552 1.223334 3.591203 1.399973 1.378774 27 C 13.258246 3.619401 1.218525 2.846044 1.414606 28 C 11.349710 3.549244 3.576321 1.383731 2.675539 29 C 12.499726 4.070377 2.395945 2.408935 2.386113 30 H 2.003635 9.932854 12.531506 9.172164 11.044558 31 H 5.427976 8.068441 10.830060 8.177831 9.266674 32 H 2.656324 11.941392 15.437659 11.649002 13.583785 33 H 2.999808 10.912591 14.090096 10.901534 12.379736 34 H 9.132990 4.742881 8.296792 4.363423 6.322209 35 H 9.643954 4.425043 8.798331 5.245555 6.561747 36 H 13.344313 2.471192 2.481898 3.241053 1.014258 37 H 7.934449 4.341140 8.475895 5.258682 6.330249 38 H 8.971928 3.072644 6.836809 4.085688 4.784178 39 H 9.426004 3.840896 5.922363 2.052794 4.386389 40 H 7.144540 4.471600 8.092718 4.220494 6.097798 41 H 10.974347 2.658677 6.047165 2.636108 4.040452 42 H 9.977420 2.351539 6.856180 3.592563 4.578134 43 H 10.855113 4.385204 4.508371 2.082203 3.757237 44 H 12.977287 5.151866 2.704964 3.389728 3.377174 21 22 23 24 25 21 C 0.000000 22 C 3.585210 0.000000 23 C 1.516021 2.343117 0.000000 24 C 3.733061 1.546151 2.410342 0.000000 25 C 2.541311 2.433713 1.537498 1.547491 0.000000 26 C 4.353740 2.473671 3.824710 3.089648 3.604380 27 C 6.553579 4.309606 6.064500 5.257551 6.046737 28 C 5.515793 2.465285 4.605259 3.706775 4.762044 29 C 6.480062 3.728832 5.752938 4.882174 5.877175 30 H 6.743423 8.023033 6.701608 8.504973 7.979803 31 H 4.629218 7.411359 5.589098 7.976756 6.968655 32 H 8.550308 10.271792 8.539365 10.130797 9.332608 33 H 7.203796 9.806498 7.829211 10.048963 9.008843 34 H 4.475211 3.096757 3.107119 1.923175 2.308259 35 H 3.860482 4.236518 3.212905 2.909488 1.962792 36 H 5.836316 4.491398 5.653305 5.023347 5.399996 37 H 1.093714 4.380767 2.153679 4.182867 2.741908 38 H 1.091852 3.645886 2.148433 3.907596 2.851488 39 H 4.358209 1.094311 3.009943 2.143857 3.225894 40 H 2.154700 2.884777 1.099229 2.875422 2.159306 41 H 4.476495 2.203758 3.333973 1.096318 2.214837 42 H 2.621001 2.957288 2.178937 2.178541 1.090522 43 H 5.792753 2.577953 4.728364 3.858503 5.006312 44 H 7.408357 4.589259 6.653478 5.786433 6.850183 26 27 28 29 30 26 C 0.000000 27 C 2.518644 0.000000 28 C 2.419091 2.429608 0.000000 29 C 2.847202 1.454919 1.349272 0.000000 30 H 9.980005 11.462995 9.544705 10.652015 0.000000 31 H 8.381598 9.943000 8.834406 9.671815 4.508798 32 H 12.316037 14.285300 12.338507 13.592645 4.201081 33 H 11.303743 13.087655 11.589394 12.628516 3.682921 34 H 5.012084 7.112152 5.313626 6.576929 7.995877 35 H 5.251175 7.712365 6.527884 7.621886 8.762683 36 H 2.028782 2.072171 3.689628 3.306230 11.707827 37 H 5.134448 7.455091 6.464569 7.445569 6.925824 38 H 3.749396 5.886430 5.233878 6.023289 7.661780 39 H 3.337691 4.714405 2.465747 3.814766 7.766665 40 H 4.783791 6.917818 5.193681 6.431611 5.830513 41 H 2.858183 4.944735 3.765071 4.754639 9.599628 42 H 3.291731 5.810045 4.968386 5.907636 8.773756 43 H 3.359957 3.431880 1.084434 2.131078 9.024941 44 H 3.928729 2.187436 2.125255 1.081606 11.076482 31 32 33 34 35 31 H 0.000000 32 H 6.906484 0.000000 33 H 3.676359 4.097561 0.000000 34 H 8.252009 8.983364 9.626881 0.000000 35 H 7.971780 9.217028 9.428007 2.491625 0.000000 36 H 9.601907 14.144920 12.794702 6.934941 6.845163 37 H 4.758056 8.191761 6.963821 4.604250 3.480202 38 H 5.140848 9.608055 8.030191 5.028415 4.275845 39 H 7.742613 10.138723 9.931268 3.167335 4.859792 40 H 5.373081 7.557412 7.179804 2.905869 3.398820 41 H 8.898382 11.147374 11.064657 2.576821 3.186775 42 H 7.236506 10.101999 9.500170 3.244498 2.195985 43 H 8.820660 11.886801 11.359172 5.164367 6.735921 44 H 10.314874 14.186559 13.245711 7.371789 8.596345 36 37 38 39 40 36 H 0.000000 37 H 6.552841 0.000000 38 H 4.973583 1.794145 0.000000 39 H 5.284038 5.152734 4.567199 0.000000 40 H 6.680104 2.543144 3.054542 3.204036 0.000000 41 H 4.568249 4.871794 4.443464 2.824444 3.922977 42 H 4.814972 2.735006 2.551497 3.927601 3.037342 43 H 4.770818 6.742391 5.700654 2.105859 5.098400 44 H 4.219843 8.403600 6.991721 4.476390 7.247036 41 42 43 44 41 H 0.000000 42 H 2.395547 0.000000 43 H 4.101314 5.425344 0.000000 44 H 5.687146 6.946822 2.487394 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.539196 -0.747378 0.601093 2 15 0 -1.434588 -1.113185 -1.331574 3 15 0 -5.991114 0.525613 0.592945 4 8 0 -2.057265 -0.468281 0.106792 5 8 0 -4.389211 0.594050 0.201301 6 8 0 0.115703 -1.108508 -1.008324 7 8 0 -3.416493 -0.693604 2.179159 8 8 0 -1.772560 -2.661331 -1.195338 9 8 0 -6.610713 -0.455395 -0.487764 10 8 0 -6.559142 1.934235 0.123567 11 8 0 2.791885 3.270585 0.907316 12 8 0 1.500258 3.090003 -1.386594 13 8 0 2.358430 0.129768 0.379912 14 8 0 -4.177826 -1.949016 -0.023730 15 8 0 -1.904987 -0.346626 -2.498119 16 8 0 -6.117154 0.197971 2.039096 17 8 0 4.727219 0.254559 -1.515026 18 8 0 7.967672 -2.142325 0.637415 19 7 0 4.671784 0.225901 0.791637 20 7 0 6.332638 -0.914943 -0.387358 21 6 0 1.001896 -0.115705 -1.587522 22 6 0 3.403963 0.965190 0.844652 23 6 0 1.504161 0.837323 -0.520851 24 6 0 3.342159 2.289061 0.048330 25 6 0 2.351997 1.981497 -1.100457 26 6 0 5.205613 -0.123537 -0.454494 27 6 0 6.976331 -1.443757 0.755939 28 6 0 5.222626 -0.270076 1.960094 29 6 0 6.319534 -1.055020 1.994604 30 1 0 -4.300971 -0.466177 2.563444 31 1 0 -2.723809 -2.791285 -0.962985 32 1 0 -6.751593 2.505531 0.886398 33 1 0 -6.040921 -1.251701 -0.586069 34 1 0 2.130439 3.747624 0.369157 35 1 0 1.896289 3.603604 -2.107258 36 1 0 6.734483 -1.168147 -1.283532 37 1 0 0.475060 0.437717 -2.370068 38 1 0 1.839980 -0.670845 -2.013640 39 1 0 3.253091 1.212229 1.899984 40 1 0 0.654140 1.268203 0.026973 41 1 0 4.330454 2.593808 -0.315419 42 1 0 2.895583 1.651891 -1.986522 43 1 0 4.705249 0.030805 2.864410 44 1 0 6.728803 -1.414245 2.929125 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3057332 0.0503996 0.0488984 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3683.3996774922 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17410044 A.U. after 12 cycles Convg = 0.5507D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002012868 RMS 0.000321571 Step number 55 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 2.27D-01 DXMaxT set to 4.48D-01 Eigenvalues --- 0.00035 0.00193 0.00383 0.00413 0.00518 Eigenvalues --- 0.00602 0.00851 0.01086 0.01111 0.01511 Eigenvalues --- 0.01685 0.02321 0.02565 0.02606 0.02620 Eigenvalues --- 0.02675 0.02803 0.02994 0.03323 0.03430 Eigenvalues --- 0.03585 0.04030 0.04408 0.04741 0.04858 Eigenvalues --- 0.05273 0.05311 0.05465 0.05631 0.05699 Eigenvalues --- 0.05759 0.05942 0.06215 0.06552 0.06759 Eigenvalues --- 0.07574 0.08020 0.08601 0.08875 0.10741 Eigenvalues --- 0.11873 0.13344 0.13963 0.14513 0.14605 Eigenvalues --- 0.14947 0.15309 0.15468 0.15617 0.15779 Eigenvalues --- 0.15974 0.16002 0.16064 0.16118 0.16195 Eigenvalues --- 0.16629 0.16879 0.17185 0.17720 0.17917 Eigenvalues --- 0.18207 0.18576 0.19263 0.20443 0.21272 Eigenvalues --- 0.21623 0.21863 0.22134 0.22420 0.22672 Eigenvalues --- 0.23391 0.23575 0.23611 0.24352 0.24757 Eigenvalues --- 0.25002 0.25304 0.26199 0.27683 0.28410 Eigenvalues --- 0.31550 0.33212 0.33729 0.33903 0.33984 Eigenvalues --- 0.34312 0.34558 0.35180 0.36616 0.36921 Eigenvalues --- 0.38593 0.40406 0.42946 0.43614 0.46387 Eigenvalues --- 0.47411 0.48492 0.49309 0.50699 0.51337 Eigenvalues --- 0.51669 0.52188 0.53775 0.54791 0.56306 Eigenvalues --- 0.61015 0.61166 0.62415 0.64584 0.75153 Eigenvalues --- 0.76261 0.77573 0.78493 0.82956 0.89066 Eigenvalues --- 0.92252 0.94040 0.95313 0.96834 0.97297 Eigenvalues --- 0.98710 0.99480 0.99842 1.00426 1.02560 Eigenvalues --- 1.064241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.94859 -1.25634 -0.05039 0.31357 0.04456 Cosine: 0.983 > 0.500 Length: 1.370 GDIIS step was calculated using 5 of the last 55 vectors. Iteration 1 RMS(Cart)= 0.15917703 RMS(Int)= 0.00229602 Iteration 2 RMS(Cart)= 0.01430983 RMS(Int)= 0.00001860 Iteration 3 RMS(Cart)= 0.00006101 RMS(Int)= 0.00001018 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001018 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99886 -0.00125 0.00014 -0.00217 -0.00203 2.99683 R2 3.09465 -0.00201 -0.00046 -0.00150 -0.00196 3.09269 R3 2.99284 0.00090 0.00047 0.00152 0.00199 2.99483 R4 2.82966 0.00050 -0.00008 0.00007 -0.00001 2.82966 R5 3.20281 0.00050 0.00009 0.00372 0.00381 3.20661 R6 2.99265 0.00076 -0.00012 0.00125 0.00114 2.99378 R7 3.00552 -0.00043 -0.00058 -0.00062 -0.00120 3.00432 R8 2.78356 -0.00013 -0.00006 -0.00031 -0.00037 2.78319 R9 3.11900 0.00100 -0.00035 0.00058 0.00022 3.11922 R10 2.99640 0.00085 -0.00015 0.00210 0.00196 2.99836 R11 3.00412 0.00069 0.00030 0.00128 0.00158 3.00570 R12 2.81219 -0.00025 -0.00035 -0.00066 -0.00101 2.81118 R13 2.74269 0.00032 -0.00051 0.00041 -0.00010 2.74258 R14 1.87235 -0.00092 -0.00112 -0.00116 -0.00228 1.87007 R15 1.86667 -0.00093 -0.00082 -0.00015 -0.00097 1.86570 R16 1.85966 0.00095 0.00008 -0.00005 0.00003 1.85969 R17 1.83734 0.00003 -0.00005 0.00010 0.00005 1.83739 R18 2.67518 -0.00006 -0.00048 -0.00007 -0.00055 2.67463 R19 1.84642 -0.00009 -0.00008 0.00019 0.00011 1.84653 R20 2.69650 0.00004 -0.00054 0.00088 0.00034 2.69684 R21 1.83214 -0.00003 -0.00004 -0.00011 -0.00015 1.83199 R22 2.67718 0.00003 -0.00141 -0.00002 -0.00143 2.67576 R23 2.70025 -0.00007 0.00078 -0.00033 0.00045 2.70070 R24 2.31177 0.00002 0.00009 0.00022 0.00031 2.31207 R25 2.30268 0.00001 0.00000 0.00004 0.00005 2.30272 R26 2.77522 -0.00036 0.00038 0.00049 0.00087 2.77609 R27 2.64557 0.00005 -0.00042 -0.00048 -0.00089 2.64468 R28 2.61487 -0.00016 -0.00007 -0.00015 -0.00022 2.61465 R29 2.60550 0.00013 0.00011 -0.00011 -0.00000 2.60550 R30 2.67322 -0.00006 0.00004 0.00009 0.00013 2.67335 R31 1.91667 -0.00001 0.00000 -0.00001 -0.00001 1.91666 R32 2.86486 -0.00026 0.00140 0.00061 0.00201 2.86687 R33 2.06682 -0.00002 0.00025 0.00037 0.00062 2.06744 R34 2.06330 0.00013 -0.00068 -0.00023 -0.00090 2.06240 R35 2.92180 0.00028 0.00007 0.00011 0.00018 2.92199 R36 2.06795 0.00003 -0.00002 0.00001 -0.00001 2.06794 R37 2.90545 -0.00004 0.00028 0.00010 0.00038 2.90583 R38 2.07724 0.00009 0.00007 0.00018 0.00025 2.07749 R39 2.92433 0.00053 -0.00046 0.00169 0.00123 2.92556 R40 2.07174 0.00002 -0.00003 0.00044 0.00040 2.07214 R41 2.06079 0.00029 0.00024 -0.00009 0.00014 2.06093 R42 2.74940 0.00009 0.00017 -0.00028 -0.00011 2.74929 R43 2.54975 -0.00001 -0.00002 0.00012 0.00011 2.54986 R44 2.04928 0.00002 -0.00003 -0.00001 -0.00004 2.04924 R45 2.04394 0.00000 -0.00003 0.00003 0.00001 2.04395 A1 1.83859 0.00081 -0.00047 0.00217 0.00169 1.84028 A2 1.80498 -0.00059 -0.00076 -0.00105 -0.00180 1.80317 A3 1.99263 0.00001 0.00043 -0.00189 -0.00146 1.99117 A4 1.82932 -0.00024 -0.00083 0.00099 0.00016 1.82949 A5 1.91145 -0.00025 0.00068 -0.00040 0.00028 1.91173 A6 2.06698 0.00031 0.00068 0.00062 0.00130 2.06827 A7 1.75718 -0.00007 0.00296 0.00344 0.00641 1.76359 A8 1.79222 -0.00078 0.00185 -0.00197 -0.00011 1.79211 A9 1.93559 0.00031 -0.00349 -0.00137 -0.00486 1.93074 A10 1.76544 0.00019 -0.00523 -0.00128 -0.00650 1.75894 A11 2.06319 0.00013 0.00163 0.00045 0.00209 2.06528 A12 2.10196 0.00007 0.00253 0.00092 0.00346 2.10542 A13 1.81644 0.00013 0.00042 -0.00076 -0.00034 1.81610 A14 1.81315 0.00006 -0.00075 -0.00025 -0.00101 1.81214 A15 1.89855 -0.00048 0.00005 0.00060 0.00065 1.89921 A16 1.77966 0.00008 -0.00072 -0.00025 -0.00097 1.77869 A17 2.08635 0.00008 -0.00050 0.00041 -0.00009 2.08627 A18 2.03952 0.00015 0.00136 0.00006 0.00141 2.04094 A19 2.14184 -0.00004 0.00103 -0.00246 -0.00143 2.14041 A20 1.99531 -0.00097 0.00289 0.00078 0.00367 1.99898 A21 2.11565 0.00040 -0.00101 -0.00218 -0.00319 2.11246 A22 1.90190 -0.00002 -0.00056 0.00254 0.00198 1.90388 A23 1.93141 -0.00006 -0.00206 0.00237 0.00031 1.93172 A24 1.92033 -0.00029 0.00028 0.00080 0.00108 1.92142 A25 1.93877 -0.00012 -0.00117 0.00014 -0.00104 1.93773 A26 1.84154 -0.00038 -0.00327 0.00085 -0.00242 1.83912 A27 1.89311 -0.00005 0.00050 -0.00009 0.00041 1.89352 A28 1.93479 0.00006 0.00085 0.00163 0.00241 1.93719 A29 2.07941 -0.00043 -0.00053 0.00073 0.00017 2.07958 A30 2.08704 0.00038 0.00079 0.00060 0.00136 2.08840 A31 2.10641 0.00007 0.00039 -0.00023 0.00015 2.10656 A32 2.24705 -0.00004 -0.00032 0.00002 -0.00030 2.24675 A33 2.00879 0.00002 0.00017 0.00014 0.00030 2.00910 A34 2.02696 0.00002 0.00001 -0.00006 -0.00005 2.02691 A35 1.92999 0.00000 0.00401 0.00438 0.00839 1.93838 A36 1.91510 0.00011 0.00011 -0.00083 -0.00074 1.91437 A37 1.85108 0.00001 -0.00546 -0.00308 -0.00855 1.84254 A38 1.92295 -0.00016 -0.00084 -0.00065 -0.00149 1.92145 A39 1.91762 0.00015 0.00142 0.00038 0.00182 1.91944 A40 1.92599 -0.00009 0.00065 -0.00024 0.00040 1.92640 A41 1.90543 -0.00007 0.00012 0.00069 0.00082 1.90625 A42 1.88227 0.00011 0.00043 0.00032 0.00072 1.88300 A43 1.92595 -0.00002 0.00052 -0.00136 -0.00083 1.92512 A44 2.03415 -0.00017 -0.00188 0.00094 -0.00093 2.03322 A45 1.84157 0.00019 -0.00025 -0.00012 -0.00037 1.84120 A46 1.87327 -0.00005 0.00114 -0.00065 0.00049 1.87376 A47 1.90744 0.00035 -0.00040 0.00067 0.00029 1.90773 A48 1.85091 -0.00002 0.00133 0.00120 0.00249 1.85339 A49 1.92010 -0.00003 -0.00111 0.00008 -0.00101 1.91908 A50 1.96630 -0.00043 0.00179 -0.00168 0.00013 1.96643 A51 1.91864 0.00003 -0.00122 0.00078 -0.00044 1.91820 A52 1.89926 0.00011 -0.00036 -0.00104 -0.00140 1.89786 A53 1.87202 0.00037 0.00229 0.00001 0.00231 1.87433 A54 1.91722 -0.00001 -0.00106 0.00100 -0.00006 1.91715 A55 1.93800 -0.00011 -0.00082 0.00076 -0.00006 1.93793 A56 1.81083 -0.00032 0.00128 -0.00100 0.00025 1.81108 A57 1.95289 0.00005 -0.00104 -0.00027 -0.00130 1.95159 A58 1.96681 0.00003 -0.00041 -0.00056 -0.00096 1.96585 A59 1.90133 0.00012 0.00020 0.00013 0.00035 1.90169 A60 1.95670 -0.00029 -0.00090 -0.00180 -0.00269 1.95401 A61 1.94916 0.00002 0.00003 -0.00101 -0.00099 1.94817 A62 1.79352 0.00011 0.00110 0.00041 0.00147 1.79500 A63 1.93505 -0.00005 -0.00049 0.00202 0.00153 1.93658 A64 1.92229 0.00011 0.00011 0.00043 0.00056 1.92285 A65 2.14766 -0.00011 -0.00041 0.00007 -0.00035 2.14731 A66 2.14037 0.00015 0.00036 -0.00036 -0.00000 2.14037 A67 1.99503 -0.00004 0.00006 0.00028 0.00035 1.99538 A68 2.10121 0.00004 0.00001 0.00006 0.00008 2.10129 A69 2.21837 -0.00005 -0.00018 0.00015 -0.00003 2.21834 A70 1.96360 0.00000 0.00017 -0.00022 -0.00005 1.96355 A71 2.15765 -0.00002 -0.00023 0.00014 -0.00009 2.15756 A72 1.99852 -0.00002 0.00019 -0.00019 0.00000 1.99852 A73 2.12697 0.00004 0.00004 0.00006 0.00010 2.12707 A74 2.09516 0.00002 -0.00001 0.00007 0.00006 2.09522 A75 2.06693 -0.00005 -0.00012 -0.00009 -0.00021 2.06673 A76 2.12108 0.00003 0.00012 0.00001 0.00014 2.12121 D1 -1.75947 -0.00034 -0.00358 0.01610 0.01251 -1.74696 D2 2.60812 -0.00014 -0.00223 0.01464 0.01242 2.62054 D3 0.33825 -0.00009 -0.00281 0.01597 0.01316 0.35141 D4 3.12003 0.00119 0.00155 0.00704 0.00859 3.12862 D5 -1.26510 0.00076 0.00023 0.00707 0.00730 -1.25780 D6 0.96960 0.00083 0.00094 0.00823 0.00917 0.97877 D7 2.71814 0.00042 0.00639 -0.00573 0.00066 2.71880 D8 0.79567 -0.00017 0.00747 -0.00805 -0.00058 0.79509 D9 -1.34097 0.00015 0.00680 -0.00873 -0.00193 -1.34291 D10 -2.71000 0.00002 0.00248 0.00313 0.00560 -2.70439 D11 -0.89250 0.00000 -0.00175 0.00225 0.00050 -0.89200 D12 1.37508 -0.00025 0.00052 0.00119 0.00171 1.37680 D13 -1.81928 -0.00033 0.07020 0.03179 0.10197 -1.71731 D14 2.62494 0.00046 0.06879 0.03329 0.10209 2.72704 D15 0.29037 0.00008 0.06888 0.03285 0.10174 0.39211 D16 0.88108 -0.00008 -0.00087 -0.01774 -0.01861 0.86247 D17 2.69216 -0.00031 0.00128 -0.01497 -0.01368 2.67847 D18 -1.27974 0.00012 0.00053 -0.01483 -0.01431 -1.29405 D19 -1.29848 0.00030 -0.00667 -0.00432 -0.01099 -1.30947 D20 3.12784 0.00015 -0.00578 -0.00371 -0.00949 3.11836 D21 0.94374 0.00019 -0.00697 -0.00395 -0.01092 0.93282 D22 0.79930 -0.00002 0.01154 -0.00094 0.01059 0.80989 D23 2.68114 0.00012 0.01062 -0.00153 0.00909 2.69022 D24 -1.32250 0.00046 0.01144 -0.00137 0.01007 -1.31243 D25 -1.87069 0.00042 -0.01460 -0.00764 -0.02224 -1.89293 D26 2.52812 0.00024 -0.01459 -0.00667 -0.02125 2.50687 D27 0.22011 -0.00005 -0.01430 -0.00704 -0.02134 0.19877 D28 1.93824 -0.00041 -0.10972 -0.06738 -0.17708 1.76116 D29 -0.18650 -0.00028 -0.11137 -0.06887 -0.18023 -0.36673 D30 -2.26673 -0.00023 -0.10908 -0.06638 -0.17548 -2.44221 D31 -2.35428 0.00003 0.00342 -0.00292 0.00051 -2.35376 D32 -0.39712 -0.00016 0.00559 -0.00361 0.00197 -0.39516 D33 1.79025 -0.00021 0.00370 -0.00306 0.00064 1.79090 D34 -2.66427 0.00009 0.00599 0.01043 0.01641 -2.64786 D35 1.64589 0.00005 0.00503 0.01084 0.01589 1.66178 D36 -0.52101 0.00012 0.00554 0.01240 0.01793 -0.50308 D37 -2.35874 0.00022 0.00371 0.01187 0.01559 -2.34315 D38 -0.13307 0.00004 0.00173 0.01372 0.01547 -0.11760 D39 1.90806 0.00004 0.00365 0.01238 0.01602 1.92408 D40 2.54250 -0.00029 -0.00364 -0.01264 -0.01629 2.52621 D41 0.41850 0.00005 -0.00634 -0.01171 -0.01807 0.40043 D42 -1.63258 -0.00005 -0.00609 -0.01120 -0.01729 -1.64986 D43 1.17547 -0.00003 0.00131 -0.00335 -0.00205 1.17342 D44 -0.96153 -0.00001 0.00200 -0.00501 -0.00300 -0.96453 D45 -3.03786 0.00002 0.00184 -0.00465 -0.00281 -3.04067 D46 -1.81337 -0.00018 -0.00353 -0.01141 -0.01495 -1.82833 D47 2.33281 -0.00016 -0.00284 -0.01308 -0.01591 2.31690 D48 0.25648 -0.00013 -0.00299 -0.01272 -0.01571 0.24076 D49 0.11216 -0.00014 -0.00442 -0.00621 -0.01062 0.10153 D50 -3.04671 -0.00015 -0.00351 -0.00693 -0.01043 -3.05714 D51 3.09926 0.00004 0.00050 0.00202 0.00253 3.10179 D52 -0.05961 0.00003 0.00142 0.00130 0.00272 -0.05689 D53 3.03983 0.00012 0.00228 0.00722 0.00951 3.04934 D54 -0.11168 0.00012 0.00269 0.00865 0.01135 -0.10033 D55 0.05340 0.00001 -0.00255 -0.00106 -0.00361 0.04979 D56 -3.09812 0.00001 -0.00213 0.00037 -0.00176 -3.09988 D57 -3.11809 -0.00008 0.00390 -0.00275 0.00115 -3.11694 D58 0.04070 -0.00006 0.00300 -0.00204 0.00096 0.04166 D59 -0.00768 -0.00000 -0.00216 0.00141 -0.00075 -0.00843 D60 -3.13208 0.00001 -0.00306 0.00213 -0.00094 -3.13302 D61 3.13008 0.00004 -0.00468 0.00030 -0.00439 3.12569 D62 -0.00996 0.00004 -0.00574 0.00217 -0.00357 -0.01353 D63 0.01994 -0.00004 0.00143 -0.00391 -0.00248 0.01747 D64 -3.12009 -0.00004 0.00037 -0.00203 -0.00166 -3.12175 D65 1.17416 0.00006 -0.01936 -0.00333 -0.02268 1.15148 D66 -3.05627 -0.00001 -0.01687 -0.00243 -0.01931 -3.07558 D67 -0.93484 -0.00014 -0.01699 -0.00435 -0.02133 -0.95617 D68 -2.98891 0.00009 -0.01713 -0.00193 -0.01904 -3.00795 D69 -0.93616 0.00003 -0.01464 -0.00102 -0.01567 -0.95183 D70 1.18528 -0.00011 -0.01475 -0.00294 -0.01769 1.16758 D71 -0.86331 -0.00004 -0.01593 -0.00240 -0.01832 -0.88162 D72 1.18945 -0.00010 -0.01343 -0.00150 -0.01495 1.17450 D73 -2.97230 -0.00024 -0.01355 -0.00342 -0.01697 -2.98927 D74 1.82673 -0.00007 0.00383 -0.00915 -0.00531 1.82141 D75 -0.20198 -0.00006 0.00346 -0.00981 -0.00634 -0.20832 D76 -2.32707 0.00008 0.00371 -0.00837 -0.00465 -2.33173 D77 -2.30743 -0.00018 0.00301 -0.00731 -0.00430 -2.31173 D78 1.94705 -0.00018 0.00264 -0.00798 -0.00533 1.94172 D79 -0.17804 -0.00004 0.00289 -0.00654 -0.00364 -0.18168 D80 -0.24832 -0.00008 0.00237 -0.00736 -0.00499 -0.25331 D81 -2.27703 -0.00007 0.00200 -0.00803 -0.00602 -2.28305 D82 1.88107 0.00007 0.00225 -0.00659 -0.00433 1.87674 D83 -2.59851 0.00010 0.00869 0.00672 0.01541 -2.58309 D84 -0.52052 -0.00012 0.00832 0.00492 0.01324 -0.50727 D85 1.53297 0.00004 0.00884 0.00657 0.01541 1.54838 D86 1.59883 -0.00006 0.00731 0.00608 0.01338 1.61222 D87 -2.60636 -0.00029 0.00694 0.00428 0.01122 -2.59515 D88 -0.55288 -0.00013 0.00745 0.00593 0.01338 -0.53950 D89 -0.53357 0.00011 0.00792 0.00693 0.01485 -0.51872 D90 1.54442 -0.00012 0.00755 0.00514 0.01269 1.55711 D91 -2.68528 0.00004 0.00807 0.00679 0.01485 -2.67043 D92 0.47043 -0.00010 -0.00930 0.00242 -0.00688 0.46354 D93 -1.56848 -0.00016 -0.00976 0.00286 -0.00690 -1.57538 D94 2.65222 -0.00021 -0.00983 0.00011 -0.00972 2.64249 D95 2.46706 0.00015 -0.00648 0.00235 -0.00413 2.46293 D96 0.42816 0.00009 -0.00693 0.00279 -0.00415 0.42401 D97 -1.63433 0.00004 -0.00701 0.00004 -0.00697 -1.64130 D98 -1.70035 0.00003 -0.00714 0.00108 -0.00606 -1.70641 D99 2.54393 -0.00004 -0.00759 0.00152 -0.00608 2.53786 D100 0.48145 -0.00009 -0.00767 -0.00123 -0.00890 0.47255 D101 3.14061 0.00001 0.00308 0.00043 0.00351 -3.13906 D102 -0.00686 -0.00002 0.00159 0.00034 0.00193 -0.00493 D103 -0.00266 0.00001 0.00423 -0.00160 0.00263 -0.00004 D104 3.13305 -0.00002 0.00273 -0.00169 0.00104 3.13409 D105 -0.01941 -0.00003 -0.00056 0.00122 0.00066 -0.01875 D106 3.12825 0.00000 0.00098 0.00132 0.00230 3.13054 D107 3.13281 -0.00003 -0.00101 -0.00031 -0.00132 3.13149 D108 -0.00272 0.00000 0.00053 -0.00021 0.00032 -0.00240 Item Value Threshold Converged? Maximum Force 0.002013 0.002500 YES RMS Force 0.000322 0.001667 YES Maximum Displacement 0.603121 0.010000 NO RMS Displacement 0.164303 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.880418 0.000000 3 P 2.765187 5.209653 0.000000 4 O 1.585856 1.696867 4.088068 0.000000 5 O 1.636579 3.734269 1.650622 2.564236 0.000000 6 O 4.014766 1.584241 6.528451 2.533634 4.970806 7 O 1.584795 4.056660 3.259417 2.486780 2.552831 8 O 3.163009 1.589818 5.577880 2.567343 4.393713 9 O 3.282588 5.294163 1.586663 4.603088 2.552272 10 O 4.067601 6.132252 1.590548 5.101923 2.551352 11 O 7.180373 6.375185 8.774639 5.923647 7.306557 12 O 6.473821 5.064932 7.940546 5.117238 6.384580 13 O 5.693049 4.245281 8.056367 4.217504 6.473811 14 O 1.497391 3.150804 3.138221 2.587531 2.561123 15 O 3.521928 1.472799 5.188945 2.609401 3.770966 16 O 3.098091 5.913592 1.487614 4.542236 2.553728 17 O 8.397241 6.268655 10.720024 6.827542 9.079803 18 O 11.348335 9.628059 13.931537 9.966642 12.405563 19 N 7.973171 6.518468 10.321314 6.544427 8.766625 20 N 9.696129 7.788539 12.193884 8.211691 10.604649 21 C 5.031976 2.643279 7.305836 3.462319 5.672161 22 C 6.843126 5.596973 9.037631 5.429268 7.484280 23 C 5.205627 3.533947 7.357998 3.660696 5.720667 24 C 7.265444 5.936772 9.169384 5.832560 7.598085 25 C 6.523876 4.835708 8.408133 5.022198 6.786071 26 C 8.593803 6.715705 11.000260 7.078463 9.393331 27 C 10.282096 8.628156 12.818105 8.887281 11.285094 28 C 8.552952 7.390996 10.930388 7.248066 9.454669 29 C 9.656399 8.372455 12.122190 8.356835 10.651842 30 H 2.125189 4.881074 2.778716 3.325295 2.592416 31 H 2.690033 2.147286 4.901918 2.635282 3.932644 32 H 4.586227 6.805926 2.141227 5.617978 3.124213 33 H 2.832152 4.687696 2.135089 4.138834 2.604842 34 H 6.950077 6.155851 8.342123 5.728180 6.885592 35 H 7.332768 5.778115 8.701947 5.980836 7.170191 36 H 10.263010 8.147991 12.771529 8.748383 11.162386 37 H 5.147806 2.691632 7.135950 3.666761 5.521908 38 H 5.956728 3.419213 8.324692 4.403257 6.705476 39 H 6.819699 6.029126 8.909089 5.555838 7.443077 40 H 4.437706 3.310284 6.416091 2.996919 4.800849 41 H 8.336066 6.856093 10.237768 6.877119 8.660233 42 H 7.207567 5.159702 9.169158 5.658112 7.529713 43 H 8.219156 7.424283 10.492084 7.033508 9.091269 44 H 10.227769 9.146223 12.678510 9.020804 11.270997 6 7 8 9 10 6 O 0.000000 7 O 4.785826 0.000000 8 O 2.445296 4.247427 0.000000 9 O 6.790892 4.175826 5.368131 0.000000 10 O 7.427399 4.578624 6.758622 2.467607 0.000000 11 O 5.496692 7.097254 7.691844 9.840074 9.005717 12 O 4.456985 6.974508 6.578593 8.710689 8.031928 13 O 2.910610 5.774252 5.172351 8.783671 8.787417 14 O 4.480325 2.649273 2.761245 2.912199 4.567410 15 O 2.625568 4.922721 2.661337 5.123450 5.793981 16 O 7.064557 2.842663 6.121905 2.656602 2.624234 17 O 4.780999 8.712631 7.133253 11.283494 11.311380 18 O 8.056196 11.210885 9.953948 14.548271 14.802924 19 N 5.055206 7.862677 7.299000 11.111863 11.016815 20 N 6.211040 9.747262 8.349550 12.798935 12.948362 21 C 1.451312 5.766961 3.802213 7.682262 7.966063 22 C 4.303210 6.754518 6.581642 9.903670 9.647093 23 C 2.447510 5.598147 4.790824 8.030867 7.925066 24 C 4.807223 7.348197 7.175210 10.062108 9.536586 25 C 3.821801 6.926691 6.183325 9.132026 8.746133 26 C 5.173389 8.699616 7.458748 11.646213 11.681264 27 C 7.063038 10.139123 9.060716 13.483694 13.651597 28 C 5.958455 8.213535 8.002303 11.780268 11.714376 29 C 6.879932 9.318681 8.833501 12.908847 12.967270 30 H 5.725280 0.989599 5.040677 3.833667 4.097078 31 H 3.292654 3.838355 0.987288 4.563888 6.174507 32 H 8.003205 4.797689 7.470548 3.262168 0.972307 33 H 6.193714 3.866135 4.547994 0.984104 3.307685 34 H 5.457617 7.012227 7.582567 9.389276 8.437760 35 H 5.164637 7.905010 7.288095 9.415730 8.692089 36 H 6.575856 10.434976 8.675739 13.288765 13.510824 37 H 2.091157 6.095289 4.024083 7.426473 7.631210 38 H 2.036585 6.653543 4.282636 8.627744 9.028496 39 H 4.875750 6.487884 6.974514 9.905594 9.524576 40 H 2.666526 4.770995 4.674698 7.212082 6.935380 41 H 5.648993 8.437826 8.068329 11.108717 10.562974 42 H 4.036989 7.734061 6.419839 9.760294 9.523123 43 H 6.118114 7.703184 8.046855 11.443236 11.274855 44 H 7.697304 9.750126 9.516711 13.503108 13.569801 11 12 13 14 15 11 O 0.000000 12 O 2.633794 0.000000 13 O 3.212932 3.550565 0.000000 14 O 8.482799 7.575838 6.653074 0.000000 15 O 6.705161 4.882591 5.085184 3.726503 0.000000 16 O 9.027835 8.610369 8.295888 3.556562 6.204561 17 O 4.330741 4.294420 3.029152 9.172086 6.740690 18 O 7.491618 8.556204 6.066022 12.011266 10.537161 19 N 3.583134 4.793611 2.352128 8.923407 7.323936 20 N 5.632825 6.350330 4.185002 10.424688 8.540708 21 C 4.577807 3.259654 2.403652 5.687675 3.071998 22 C 2.387959 3.619831 1.415950 7.920288 6.322382 23 C 3.107654 2.413928 1.429147 6.187012 4.030115 24 C 1.415351 2.466889 2.395989 8.414377 6.318265 25 C 2.426446 1.427107 2.373305 7.555203 4.995046 26 C 4.384545 4.988891 2.977375 9.408795 7.395853 27 C 6.303105 7.420055 4.901565 11.019800 9.528637 28 C 4.420174 6.025362 3.303856 9.499317 8.351058 29 C 5.683191 7.195448 4.449128 10.499877 9.369238 30 H 7.764910 7.666210 6.689474 2.988286 5.594901 31 H 8.257024 7.178187 5.902272 1.912482 3.008261 32 H 9.076225 8.329143 9.099126 5.234728 6.555838 33 H 9.717093 8.585415 8.354114 2.092317 4.664640 34 H 0.977143 1.969884 3.622109 8.258432 6.286139 35 H 3.165479 0.969449 4.298156 8.380516 5.439183 36 H 6.328348 6.743145 4.861770 10.909352 8.807891 37 H 4.923119 3.024554 3.349159 5.755277 2.549217 38 H 4.996764 3.829886 2.587027 6.487076 3.877874 39 H 2.335460 4.171231 2.068243 7.995060 6.835944 40 H 3.073603 2.451268 2.079300 5.580444 3.771104 41 H 2.078399 3.067109 3.232616 9.451349 7.176229 42 H 3.316032 2.091183 2.875742 8.098102 5.233618 43 H 4.238967 6.137618 3.427568 9.249634 8.434390 44 H 6.440119 8.135063 5.302068 11.066309 10.218295 16 17 18 19 20 16 O 0.000000 17 O 11.148561 0.000000 18 O 13.981057 4.569548 0.000000 19 N 10.450405 2.307010 4.061398 0.000000 20 N 12.407309 2.284155 2.287043 2.334389 0.000000 21 C 7.933511 3.703808 7.571809 4.372757 5.498950 22 C 9.206867 2.796322 5.526325 1.469042 3.692630 23 C 7.824689 3.401954 7.208357 3.478976 5.130566 24 C 9.506301 2.920574 6.427951 2.564310 4.401890 25 C 8.953878 2.958873 7.175877 3.468126 4.968730 26 C 11.270864 1.223495 3.591191 1.399503 1.378772 27 C 12.878658 3.619496 1.218549 2.845972 1.414675 28 C 10.881867 3.548897 3.576370 1.383614 2.675543 29 C 12.050365 4.070200 2.395894 2.408823 2.386080 30 H 2.000203 9.641751 12.136427 8.751110 10.688898 31 H 5.418356 8.041091 10.814561 8.082944 9.245788 32 H 2.655534 11.695686 15.093747 11.251496 13.278180 33 H 2.997182 10.823799 13.963892 10.680828 12.267125 34 H 8.719295 4.742956 8.291601 4.363761 6.318281 35 H 9.446741 4.427818 8.795656 5.248234 6.560367 36 H 13.067777 2.471566 2.481990 3.240927 1.014253 37 H 7.946626 4.311987 8.464668 5.250984 6.314021 38 H 8.927075 3.022296 6.818459 4.069286 4.756632 39 H 8.920512 3.840714 5.922159 2.052909 4.386320 40 H 6.858209 4.455391 8.098161 4.225285 6.096500 41 H 10.597372 2.671332 6.036454 2.634346 4.035279 42 H 9.791421 2.347999 6.853082 3.593530 4.574747 43 H 10.326396 4.384717 4.508405 2.082084 3.757214 44 H 12.491743 5.151690 2.704690 3.389686 3.377092 21 22 23 24 25 21 C 0.000000 22 C 3.582222 0.000000 23 C 1.517083 2.344633 0.000000 24 C 3.732627 1.546248 2.412425 0.000000 25 C 2.542472 2.434542 1.537698 1.548142 0.000000 26 C 4.327130 2.473792 3.813466 3.090348 3.599426 27 C 6.539001 4.310798 6.062655 5.252863 6.042423 28 C 5.512952 2.466560 4.609950 3.702012 4.760893 29 C 6.475359 3.730244 5.757020 4.876176 5.874767 30 H 6.674595 7.606074 6.470612 8.135280 7.735007 31 H 4.633849 7.289009 5.499661 7.871588 6.904426 32 H 8.498485 9.856513 8.299669 9.735135 9.072712 33 H 7.204541 9.550298 7.671047 9.817030 8.866882 34 H 4.482338 3.096970 3.111452 1.921282 2.305533 35 H 3.860207 4.240060 3.210359 2.915261 1.963166 36 H 5.807127 4.492046 5.642294 5.021742 5.393496 37 H 1.094043 4.382091 2.153781 4.188588 2.748658 38 H 1.091375 3.642113 2.150325 3.900916 2.846903 39 H 4.362748 1.094307 3.017680 2.144309 3.229171 40 H 2.155408 2.893921 1.099362 2.883518 2.158539 41 H 4.471353 2.203078 3.333998 1.096530 2.214901 42 H 2.619724 2.962128 2.180273 2.179578 1.090599 43 H 5.797839 2.579126 4.737946 3.853439 5.007054 44 H 7.408647 4.590872 6.660858 5.779500 6.848492 26 27 28 29 30 26 C 0.000000 27 C 2.518524 0.000000 28 C 2.418684 2.429647 0.000000 29 C 2.846853 1.454859 1.349328 0.000000 30 H 9.628544 11.058486 9.070524 10.190473 0.000000 31 H 8.336218 9.908173 8.730535 9.596528 4.505003 32 H 12.005273 13.925393 11.885145 13.160346 4.199351 33 H 11.167706 12.935902 11.331285 12.404722 3.692368 34 H 5.010772 7.107409 5.311296 6.572549 7.634278 35 H 5.252605 7.710402 6.528612 7.620685 8.583842 36 H 2.028966 2.072196 3.689630 3.306184 11.392622 37 H 5.116714 7.445777 6.465356 7.444538 6.930253 38 H 3.717633 5.869759 5.230049 6.017635 7.593120 39 H 3.337550 4.714182 2.465311 3.814357 7.274819 40 H 4.778971 6.924162 5.208739 6.445778 5.579702 41 H 2.860036 4.934048 3.753748 4.740727 9.229991 42 H 3.289980 5.807730 4.969734 5.907374 8.578815 43 H 3.359498 3.431908 1.084411 2.131169 8.501078 44 H 3.928379 2.187254 2.125388 1.081609 10.585001 31 32 33 34 35 31 H 0.000000 32 H 6.901507 0.000000 33 H 3.687579 4.095884 0.000000 34 H 8.109275 8.524925 9.328763 0.000000 35 H 7.916823 9.002590 9.311884 2.490555 0.000000 36 H 9.610692 13.891001 12.733560 6.930724 6.843187 37 H 4.782162 8.216991 7.016561 4.614984 3.484966 38 H 5.208523 9.576286 8.089592 5.026881 4.267965 39 H 7.581068 9.635243 9.599457 3.171647 4.865484 40 H 5.220773 7.259918 6.936147 2.917476 3.391028 41 H 8.814646 10.760809 10.859465 2.575427 3.196245 42 H 7.227323 9.917705 9.440269 3.238537 2.191857 43 H 8.683274 11.370944 11.040172 5.163107 6.737554 44 H 10.231219 13.717962 12.995292 7.366973 8.594777 36 37 38 39 40 36 H 0.000000 37 H 6.531184 0.000000 38 H 4.938946 1.794275 0.000000 39 H 5.284048 5.159937 4.569971 0.000000 40 H 6.674135 2.535917 3.056668 3.223026 0.000000 41 H 4.565501 4.875173 4.429435 2.822645 3.929413 42 H 4.810219 2.739681 2.544155 3.933030 3.035364 43 H 4.770795 6.749494 5.704957 2.105169 5.120070 44 H 4.219721 8.406514 6.991501 4.475993 7.265636 41 42 43 44 41 H 0.000000 42 H 2.394153 0.000000 43 H 4.089245 5.428289 0.000000 44 H 5.670995 6.947015 2.487658 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.395631 -0.741112 0.625849 2 15 0 -1.423530 -1.241895 -1.412984 3 15 0 -5.807001 0.609766 0.707635 4 8 0 -1.938118 -0.528569 0.038127 5 8 0 -4.231632 0.604495 0.214952 6 8 0 0.143717 -1.292663 -1.187200 7 8 0 -3.178956 -0.621575 2.191204 8 8 0 -1.803743 -2.771374 -1.204056 9 8 0 -6.527123 -0.388697 -0.293361 10 8 0 -6.354510 2.019692 0.215512 11 8 0 2.550032 3.284339 0.676755 12 8 0 1.396827 2.957373 -1.668471 13 8 0 2.222996 0.111850 0.287789 14 8 0 -4.099409 -1.950263 0.092157 15 8 0 -1.938946 -0.491934 -2.571017 16 8 0 -5.853211 0.342090 2.170239 17 8 0 4.678225 0.193206 -1.484496 18 8 0 7.881049 -1.971996 0.951607 19 7 0 4.508717 0.287095 0.814362 20 7 0 6.263056 -0.855976 -0.217652 21 6 0 1.014417 -0.278670 -1.752890 22 6 0 3.222254 0.994624 0.764348 23 6 0 1.412788 0.743921 -0.705442 24 6 0 3.173444 2.277170 -0.097962 25 6 0 2.260719 1.887692 -1.286231 26 6 0 5.115409 -0.109867 -0.382698 27 6 0 6.865049 -1.299973 0.983088 28 6 0 5.017886 -0.122354 2.033987 29 6 0 6.136496 -0.865471 2.165050 30 1 0 -4.031027 -0.351911 2.616132 31 1 0 -2.737523 -2.859542 -0.895803 32 1 0 -6.497200 2.620054 0.966901 33 1 0 -5.997695 -1.212843 -0.387965 34 1 0 1.910172 3.714220 0.076264 35 1 0 1.812463 3.442724 -2.397520 36 1 0 6.716972 -1.143511 -1.077880 37 1 0 0.509955 0.215948 -2.588235 38 1 0 1.897378 -0.814405 -2.105688 39 1 0 3.009236 1.287239 1.797067 40 1 0 0.513830 1.172137 -0.239498 41 1 0 4.173908 2.590510 -0.419315 42 1 0 2.863935 1.538914 -2.125212 43 1 0 4.446932 0.209594 2.894085 44 1 0 6.510344 -1.158574 3.136753 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2926562 0.0526201 0.0514177 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3706.5678799562 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17425401 A.U. after 12 cycles Convg = 0.6513D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001548903 RMS 0.000267853 Step number 56 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.42D+00 RLast= 3.73D-01 DXMaxT set to 6.34D-01 Eigenvalues --- 0.00080 0.00162 0.00383 0.00399 0.00482 Eigenvalues --- 0.00588 0.00765 0.01018 0.01114 0.01464 Eigenvalues --- 0.01672 0.02307 0.02560 0.02598 0.02620 Eigenvalues --- 0.02675 0.02806 0.02996 0.03317 0.03438 Eigenvalues --- 0.03577 0.03975 0.04421 0.04744 0.04851 Eigenvalues --- 0.05242 0.05304 0.05449 0.05633 0.05678 Eigenvalues --- 0.05768 0.05870 0.06193 0.06543 0.06765 Eigenvalues --- 0.07462 0.07824 0.08371 0.08746 0.10773 Eigenvalues --- 0.11925 0.13346 0.14046 0.14503 0.14625 Eigenvalues --- 0.14946 0.15305 0.15416 0.15595 0.15779 Eigenvalues --- 0.15974 0.16003 0.16017 0.16115 0.16200 Eigenvalues --- 0.16566 0.16887 0.17175 0.17690 0.17930 Eigenvalues --- 0.18106 0.18520 0.18771 0.20521 0.21224 Eigenvalues --- 0.21599 0.21780 0.22316 0.22427 0.22715 Eigenvalues --- 0.23387 0.23581 0.23647 0.24369 0.24769 Eigenvalues --- 0.25001 0.25311 0.26148 0.27664 0.28407 Eigenvalues --- 0.31928 0.33398 0.33745 0.33905 0.33998 Eigenvalues --- 0.34312 0.34630 0.35169 0.36648 0.36971 Eigenvalues --- 0.38684 0.40363 0.42729 0.43392 0.45962 Eigenvalues --- 0.47236 0.48492 0.49269 0.50640 0.51336 Eigenvalues --- 0.51664 0.52180 0.54227 0.54472 0.56218 Eigenvalues --- 0.60988 0.61089 0.62346 0.64154 0.73203 Eigenvalues --- 0.75825 0.77377 0.78244 0.82782 0.88280 Eigenvalues --- 0.92159 0.94048 0.95318 0.96830 0.97533 Eigenvalues --- 0.98742 0.99449 0.99892 1.00316 1.02759 Eigenvalues --- 1.058051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.96263 -0.10651 -0.84290 0.62878 -0.37268 DIIS coeff's: 0.73068 Cosine: 0.690 > 0.500 Length: 1.589 GDIIS step was calculated using 6 of the last 56 vectors. Iteration 1 RMS(Cart)= 0.16962758 RMS(Int)= 0.00260607 Iteration 2 RMS(Cart)= 0.01337218 RMS(Int)= 0.00002619 Iteration 3 RMS(Cart)= 0.00007168 RMS(Int)= 0.00002233 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002233 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99683 -0.00037 0.00123 -0.00137 -0.00014 2.99669 R2 3.09269 -0.00154 -0.00141 -0.00154 -0.00296 3.08973 R3 2.99483 0.00022 -0.00057 0.00154 0.00098 2.99580 R4 2.82966 0.00028 -0.00028 0.00052 0.00023 2.82989 R5 3.20661 0.00060 -0.00294 0.00165 -0.00128 3.20533 R6 2.99378 0.00070 0.00031 0.00120 0.00151 2.99529 R7 3.00432 -0.00042 0.00093 -0.00005 0.00088 3.00520 R8 2.78319 0.00006 0.00059 -0.00040 0.00019 2.78338 R9 3.11922 0.00042 0.00062 0.00173 0.00235 3.12157 R10 2.99836 0.00041 -0.00055 0.00108 0.00053 2.99889 R11 3.00570 0.00006 -0.00058 0.00077 0.00019 3.00589 R12 2.81118 0.00022 0.00035 -0.00031 0.00004 2.81122 R13 2.74258 0.00023 0.00042 0.00105 0.00146 2.74404 R14 1.87007 -0.00011 0.00076 -0.00103 -0.00027 1.86980 R15 1.86570 -0.00022 0.00106 -0.00135 -0.00028 1.86542 R16 1.85969 0.00054 -0.00051 0.00153 0.00102 1.86071 R17 1.83739 0.00003 0.00025 0.00008 0.00032 1.83772 R18 2.67463 -0.00004 -0.00071 -0.00006 -0.00077 2.67385 R19 1.84653 -0.00007 0.00012 -0.00024 -0.00012 1.84642 R20 2.69684 0.00008 0.00130 -0.00083 0.00046 2.69731 R21 1.83199 -0.00002 -0.00008 -0.00015 -0.00024 1.83176 R22 2.67576 0.00005 -0.00107 -0.00053 -0.00162 2.67414 R23 2.70070 -0.00032 0.00064 -0.00029 0.00034 2.70103 R24 2.31207 0.00004 0.00021 -0.00004 0.00018 2.31225 R25 2.30272 -0.00003 0.00000 -0.00006 -0.00005 2.30267 R26 2.77609 -0.00038 0.00097 0.00060 0.00156 2.77765 R27 2.64468 0.00011 -0.00025 0.00011 -0.00013 2.64455 R28 2.61465 -0.00021 -0.00053 -0.00008 -0.00060 2.61405 R29 2.60550 0.00010 0.00001 0.00031 0.00031 2.60582 R30 2.67335 -0.00008 -0.00005 0.00001 -0.00004 2.67330 R31 1.91666 -0.00001 0.00004 0.00007 0.00012 1.91677 R32 2.86687 -0.00033 -0.00219 0.00002 -0.00218 2.86469 R33 2.06744 -0.00004 -0.00021 0.00006 -0.00016 2.06728 R34 2.06240 0.00020 0.00098 -0.00016 0.00082 2.06322 R35 2.92199 0.00019 -0.00007 0.00047 0.00040 2.92239 R36 2.06794 0.00004 0.00016 -0.00010 0.00006 2.06800 R37 2.90583 -0.00009 -0.00062 0.00045 -0.00017 2.90566 R38 2.07749 -0.00005 -0.00019 -0.00040 -0.00059 2.07690 R39 2.92556 0.00047 0.00160 -0.00054 0.00108 2.92665 R40 2.07214 -0.00001 0.00010 0.00043 0.00054 2.07268 R41 2.06093 0.00031 0.00002 0.00032 0.00034 2.06127 R42 2.74929 0.00015 0.00012 0.00026 0.00037 2.74966 R43 2.54986 -0.00001 0.00006 0.00002 0.00008 2.54994 R44 2.04924 0.00004 0.00015 0.00008 0.00023 2.04947 R45 2.04395 -0.00000 0.00002 0.00007 0.00010 2.04404 A1 1.84028 0.00054 0.00056 0.00100 0.00157 1.84185 A2 1.80317 -0.00051 -0.00291 -0.00116 -0.00407 1.79910 A3 1.99117 0.00043 0.00136 0.00140 0.00276 1.99393 A4 1.82949 -0.00006 0.00077 0.00053 0.00131 1.83079 A5 1.91173 -0.00042 -0.00085 -0.00135 -0.00220 1.90952 A6 2.06827 0.00005 0.00100 -0.00028 0.00072 2.06899 A7 1.76359 -0.00004 -0.00617 0.00070 -0.00549 1.75810 A8 1.79211 -0.00050 -0.00211 -0.00117 -0.00331 1.78881 A9 1.93074 0.00049 0.00448 0.00084 0.00532 1.93606 A10 1.75894 0.00043 0.00713 0.00070 0.00783 1.76676 A11 2.06528 -0.00028 -0.00162 -0.00049 -0.00212 2.06317 A12 2.10542 -0.00014 -0.00256 -0.00050 -0.00306 2.10236 A13 1.81610 -0.00024 0.00028 -0.00164 -0.00136 1.81474 A14 1.81214 0.00011 0.00082 0.00010 0.00092 1.81306 A15 1.89921 -0.00016 -0.00010 0.00002 -0.00009 1.89912 A16 1.77869 0.00040 -0.00091 0.00025 -0.00066 1.77803 A17 2.08627 0.00004 -0.00154 0.00137 -0.00017 2.08610 A18 2.04094 -0.00014 0.00163 -0.00040 0.00124 2.04217 A19 2.14041 0.00075 0.00133 0.00192 0.00324 2.14365 A20 1.99898 -0.00155 0.00046 -0.00008 0.00037 1.99935 A21 2.11246 0.00017 -0.00002 -0.00156 -0.00158 2.11088 A22 1.90388 -0.00015 0.00040 0.00081 0.00121 1.90509 A23 1.93172 0.00000 -0.00136 0.00043 -0.00094 1.93078 A24 1.92142 -0.00035 0.00247 -0.00252 -0.00005 1.92137 A25 1.93773 -0.00006 0.00157 -0.00145 0.00011 1.93784 A26 1.83912 0.00004 -0.00236 0.00277 0.00040 1.83952 A27 1.89352 -0.00000 -0.00042 0.00004 -0.00038 1.89313 A28 1.93719 -0.00004 0.00101 0.00166 0.00248 1.93968 A29 2.07958 -0.00053 0.00019 0.00037 0.00048 2.08007 A30 2.08840 0.00038 0.00051 0.00055 0.00098 2.08938 A31 2.10656 0.00016 0.00009 0.00026 0.00030 2.10686 A32 2.24675 -0.00004 0.00003 0.00001 0.00007 2.24682 A33 2.00910 -0.00001 -0.00020 0.00001 -0.00016 2.00894 A34 2.02691 0.00004 0.00015 0.00006 0.00024 2.02715 A35 1.93838 0.00065 -0.00724 0.00185 -0.00539 1.93299 A36 1.91437 -0.00024 0.00007 -0.00002 0.00009 1.91446 A37 1.84254 -0.00008 0.00977 0.00034 0.01010 1.85263 A38 1.92145 -0.00009 -0.00109 -0.00067 -0.00174 1.91971 A39 1.91944 -0.00023 0.00087 -0.00052 0.00031 1.91976 A40 1.92640 -0.00001 -0.00211 -0.00094 -0.00303 1.92336 A41 1.90625 -0.00014 -0.00012 0.00249 0.00240 1.90865 A42 1.88300 0.00013 0.00059 -0.00065 -0.00015 1.88285 A43 1.92512 0.00001 0.00029 -0.00114 -0.00082 1.92430 A44 2.03322 -0.00016 -0.00080 -0.00030 -0.00107 2.03215 A45 1.84120 0.00023 -0.00036 -0.00055 -0.00093 1.84027 A46 1.87376 -0.00006 0.00043 0.00002 0.00046 1.87423 A47 1.90773 0.00018 0.00243 0.00193 0.00439 1.91212 A48 1.85339 0.00016 0.00092 0.00136 0.00220 1.85559 A49 1.91908 -0.00006 0.00022 -0.00146 -0.00122 1.91787 A50 1.96643 -0.00060 -0.00333 -0.00128 -0.00457 1.96186 A51 1.91820 0.00036 -0.00029 0.00035 0.00004 1.91824 A52 1.89786 -0.00005 0.00012 -0.00094 -0.00081 1.89705 A53 1.87433 0.00007 0.00094 -0.00042 0.00053 1.87486 A54 1.91715 0.00020 -0.00020 0.00033 0.00014 1.91729 A55 1.93793 -0.00008 0.00055 -0.00010 0.00044 1.93837 A56 1.81108 -0.00027 -0.00083 0.00003 -0.00086 1.81023 A57 1.95159 0.00016 -0.00003 0.00083 0.00082 1.95241 A58 1.96585 -0.00007 -0.00045 -0.00064 -0.00108 1.96478 A59 1.90169 -0.00000 0.00052 -0.00032 0.00024 1.90192 A60 1.95401 -0.00005 -0.00207 0.00074 -0.00131 1.95270 A61 1.94817 -0.00005 -0.00073 -0.00016 -0.00091 1.94726 A62 1.79500 -0.00002 0.00036 -0.00034 -0.00005 1.79494 A63 1.93658 0.00006 0.00171 -0.00008 0.00164 1.93822 A64 1.92285 0.00007 0.00036 0.00014 0.00051 1.92337 A65 2.14731 -0.00010 0.00003 -0.00004 -0.00002 2.14729 A66 2.14037 0.00019 -0.00013 0.00010 -0.00003 2.14033 A67 1.99538 -0.00008 0.00010 -0.00003 0.00008 1.99545 A68 2.10129 -0.00001 0.00011 -0.00006 0.00005 2.10134 A69 2.21834 -0.00002 0.00001 0.00011 0.00012 2.21846 A70 1.96355 0.00003 -0.00012 -0.00004 -0.00017 1.96338 A71 2.15756 -0.00008 0.00016 -0.00010 0.00008 2.15764 A72 1.99852 0.00000 0.00011 -0.00026 -0.00016 1.99836 A73 2.12707 0.00007 -0.00028 0.00037 0.00008 2.12716 A74 2.09522 0.00001 -0.00009 0.00011 0.00003 2.09525 A75 2.06673 -0.00004 -0.00003 -0.00033 -0.00036 2.06637 A76 2.12121 0.00002 0.00012 0.00020 0.00031 2.12153 D1 -1.74696 -0.00029 -0.01289 0.00125 -0.01164 -1.75860 D2 2.62054 -0.00023 -0.01285 0.00076 -0.01208 2.60846 D3 0.35141 -0.00020 -0.01278 0.00107 -0.01170 0.33970 D4 3.12862 0.00098 0.01743 0.00212 0.01955 -3.13501 D5 -1.25780 0.00060 0.01473 0.00142 0.01615 -1.24165 D6 0.97877 0.00038 0.01594 0.00059 0.01653 0.99530 D7 2.71880 0.00021 0.00016 0.00078 0.00093 2.71973 D8 0.79509 -0.00017 0.00034 -0.00007 0.00027 0.79536 D9 -1.34291 0.00039 0.00017 0.00146 0.00163 -1.34127 D10 -2.70439 -0.00032 -0.00310 -0.00385 -0.00693 -2.71133 D11 -0.89200 -0.00001 0.00219 -0.00322 -0.00104 -0.89304 D12 1.37680 -0.00022 0.00032 -0.00412 -0.00382 1.37298 D13 -1.71731 -0.00051 -0.09988 0.00095 -0.09889 -1.81621 D14 2.72704 -0.00008 -0.09780 0.00182 -0.09601 2.63103 D15 0.39211 -0.00007 -0.09965 0.00225 -0.09741 0.29470 D16 0.86247 0.00005 0.00710 -0.00170 0.00540 0.86787 D17 2.67847 0.00001 0.00199 -0.00106 0.00094 2.67941 D18 -1.29405 -0.00008 0.00462 -0.00148 0.00314 -1.29091 D19 -1.30947 0.00052 -0.00175 -0.00058 -0.00232 -1.31179 D20 3.11836 0.00013 -0.00113 -0.00035 -0.00147 3.11689 D21 0.93282 0.00032 -0.00349 0.00006 -0.00344 0.92938 D22 0.80989 -0.00010 0.00069 0.00138 0.00207 0.81197 D23 2.69022 0.00008 0.00135 0.00108 0.00244 2.69266 D24 -1.31243 0.00028 0.00160 0.00182 0.00341 -1.30902 D25 -1.89293 0.00030 0.01910 0.00563 0.02473 -1.86820 D26 2.50687 0.00039 0.01885 0.00727 0.02613 2.53299 D27 0.19877 0.00009 0.02051 0.00550 0.02600 0.22478 D28 1.76116 -0.00006 0.16812 -0.00261 0.16547 1.92663 D29 -0.36673 -0.00021 0.17414 -0.00298 0.17114 -0.19559 D30 -2.44221 -0.00004 0.17097 -0.00205 0.16897 -2.27324 D31 -2.35376 0.00004 -0.00421 -0.00858 -0.01277 -2.36653 D32 -0.39516 -0.00015 -0.00479 -0.00861 -0.01342 -0.40858 D33 1.79090 -0.00016 -0.00513 -0.00926 -0.01440 1.77650 D34 -2.64786 0.00002 0.01175 0.00380 0.01553 -2.63233 D35 1.66178 0.00008 0.01214 0.00400 0.01617 1.67794 D36 -0.50308 0.00006 0.01379 0.00338 0.01716 -0.48592 D37 -2.34315 0.00029 0.01015 0.01431 0.02447 -2.31869 D38 -0.11760 0.00008 0.00947 0.01516 0.02465 -0.09295 D39 1.92408 0.00009 0.01049 0.01418 0.02467 1.94875 D40 2.52621 -0.00048 -0.01042 -0.01207 -0.02249 2.50373 D41 0.40043 0.00004 -0.00832 -0.01242 -0.02078 0.37965 D42 -1.64986 0.00004 -0.00909 -0.01133 -0.02042 -1.67029 D43 1.17342 -0.00013 -0.00159 -0.00867 -0.01029 1.16313 D44 -0.96453 -0.00007 -0.00170 -0.00960 -0.01127 -0.97580 D45 -3.04067 -0.00006 -0.00151 -0.00905 -0.01055 -3.05123 D46 -1.82833 -0.00018 -0.00708 -0.01818 -0.02529 -1.85362 D47 2.31690 -0.00012 -0.00719 -0.01910 -0.02627 2.29064 D48 0.24076 -0.00012 -0.00700 -0.01855 -0.02555 0.21521 D49 0.10153 -0.00008 -0.00094 -0.00638 -0.00732 0.09421 D50 -3.05714 -0.00004 -0.00068 -0.00497 -0.00564 -3.06279 D51 3.10179 -0.00001 0.00465 0.00324 0.00789 3.10968 D52 -0.05689 0.00003 0.00491 0.00465 0.00956 -0.04732 D53 3.04934 0.00003 0.00355 0.00691 0.01046 3.05980 D54 -0.10033 0.00002 0.00346 0.00766 0.01112 -0.08921 D55 0.04979 0.00003 -0.00204 -0.00275 -0.00479 0.04500 D56 -3.09988 0.00002 -0.00213 -0.00200 -0.00413 -3.10401 D57 -3.11694 -0.00005 -0.00579 -0.00249 -0.00828 -3.12522 D58 0.04166 -0.00009 -0.00605 -0.00390 -0.00995 0.03171 D59 -0.00843 0.00002 -0.00214 0.00066 -0.00148 -0.00991 D60 -3.13302 -0.00001 -0.00240 -0.00075 -0.00315 -3.13617 D61 3.12569 0.00010 0.00361 0.00198 0.00558 3.13127 D62 -0.01353 0.00006 0.00363 0.00086 0.00448 -0.00905 D63 0.01747 0.00002 -0.00007 -0.00120 -0.00127 0.01620 D64 -3.12175 -0.00001 -0.00005 -0.00232 -0.00237 -3.12412 D65 1.15148 0.00012 -0.00061 -0.00151 -0.00209 1.14939 D66 -3.07558 0.00007 0.00006 0.00067 0.00071 -3.07487 D67 -0.95617 -0.00014 -0.00224 -0.00115 -0.00339 -0.95956 D68 -3.00795 0.00020 -0.00599 -0.00075 -0.00672 -3.01467 D69 -0.95183 0.00015 -0.00531 0.00143 -0.00392 -0.95575 D70 1.16758 -0.00007 -0.00762 -0.00039 -0.00802 1.15957 D71 -0.88162 -0.00003 -0.00876 -0.00271 -0.01144 -0.89306 D72 1.17450 -0.00008 -0.00809 -0.00053 -0.00864 1.16586 D73 -2.98927 -0.00029 -0.01039 -0.00235 -0.01274 -3.00201 D74 1.82141 0.00003 -0.00659 -0.01135 -0.01795 1.80347 D75 -0.20832 -0.00009 -0.00638 -0.01156 -0.01793 -0.22625 D76 -2.33173 0.00008 -0.00530 -0.01124 -0.01654 -2.34827 D77 -2.31173 -0.00017 -0.00684 -0.00880 -0.01564 -2.32737 D78 1.94172 -0.00029 -0.00662 -0.00901 -0.01562 1.92609 D79 -0.18168 -0.00012 -0.00555 -0.00869 -0.01423 -0.19592 D80 -0.25331 -0.00001 -0.00748 -0.00967 -0.01715 -0.27046 D81 -2.28305 -0.00014 -0.00727 -0.00988 -0.01713 -2.30018 D82 1.87674 0.00003 -0.00619 -0.00956 -0.01574 1.86100 D83 -2.58309 -0.00005 0.00586 0.00412 0.01000 -2.57310 D84 -0.50727 -0.00013 0.00391 0.00465 0.00857 -0.49871 D85 1.54838 -0.00003 0.00530 0.00459 0.00989 1.55827 D86 1.61222 -0.00004 0.00420 0.00161 0.00581 1.61803 D87 -2.59515 -0.00011 0.00224 0.00214 0.00438 -2.59076 D88 -0.53950 -0.00002 0.00364 0.00208 0.00571 -0.53379 D89 -0.51872 -0.00007 0.00668 0.00267 0.00934 -0.50938 D90 1.55711 -0.00014 0.00472 0.00320 0.00791 1.56502 D91 -2.67043 -0.00005 0.00611 0.00314 0.00923 -2.66120 D92 0.46354 -0.00001 0.00074 0.00408 0.00481 0.46836 D93 -1.57538 0.00004 0.00087 0.00430 0.00517 -1.57021 D94 2.64249 -0.00005 -0.00146 0.00451 0.00306 2.64556 D95 2.46293 0.00002 0.00131 0.00375 0.00505 2.46798 D96 0.42401 0.00006 0.00145 0.00397 0.00540 0.42941 D97 -1.64130 -0.00003 -0.00088 0.00418 0.00330 -1.63801 D98 -1.70641 0.00001 0.00051 0.00442 0.00492 -1.70149 D99 2.53786 0.00005 0.00064 0.00464 0.00527 2.54313 D100 0.47255 -0.00004 -0.00169 0.00485 0.00316 0.47571 D101 -3.13906 -0.00003 0.00001 0.00031 0.00031 -3.13875 D102 -0.00493 -0.00006 0.00001 -0.00174 -0.00173 -0.00666 D103 -0.00004 0.00001 -0.00001 0.00152 0.00150 0.00147 D104 3.13409 -0.00002 -0.00001 -0.00053 -0.00054 3.13355 D105 -0.01875 -0.00006 -0.00058 -0.00059 -0.00117 -0.01993 D106 3.13054 -0.00002 -0.00059 0.00153 0.00094 3.13148 D107 3.13149 -0.00004 -0.00049 -0.00139 -0.00188 3.12962 D108 -0.00240 -0.00000 -0.00050 0.00073 0.00023 -0.00216 Item Value Threshold Converged? Maximum Force 0.001549 0.002500 YES RMS Force 0.000268 0.001667 YES Maximum Displacement 0.544464 0.010000 NO RMS Displacement 0.166039 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.882298 0.000000 3 P 2.765252 5.227382 0.000000 4 O 1.585782 1.696188 4.089474 0.000000 5 O 1.635015 3.743367 1.651864 2.564450 0.000000 6 O 4.012602 1.585039 6.532711 2.527977 4.969185 7 O 1.585311 4.050899 3.250227 2.483117 2.553268 8 O 3.162270 1.590283 5.597661 2.563767 4.401827 9 O 3.283152 5.326875 1.586942 4.613348 2.552128 10 O 4.067868 6.151848 1.590646 5.104053 2.553336 11 O 7.523704 6.499534 9.212138 6.194317 7.714341 12 O 6.659795 5.143721 8.179555 5.271675 6.612998 13 O 5.933080 4.327975 8.318298 4.433970 6.728824 14 O 1.497515 3.156095 3.144763 2.589882 2.557929 15 O 3.527842 1.472901 5.221223 2.613668 3.791131 16 O 3.096820 5.919606 1.487636 4.535022 2.554702 17 O 8.496332 6.203874 10.842305 6.919005 9.197953 18 O 11.560510 9.617455 14.180396 10.145836 12.634997 19 N 8.242994 6.567083 10.637679 6.771133 9.062862 20 N 9.862957 7.754564 12.390876 8.357441 10.790102 21 C 5.078424 2.643466 7.357455 3.513744 5.722552 22 C 7.146371 5.689212 9.390213 5.686159 7.818949 23 C 5.396082 3.614441 7.569939 3.838743 5.930763 24 C 7.545509 6.024070 9.510501 6.067510 7.921267 25 C 6.714354 4.895152 8.637158 5.190776 7.008007 26 C 8.766726 6.695492 11.205281 7.229571 9.587402 27 C 10.512987 8.633701 13.088747 9.081278 11.535073 28 C 8.892259 7.478212 11.326294 7.524764 9.819121 29 C 9.972129 8.436840 12.491917 8.613767 10.989627 30 H 2.126393 4.879028 2.767286 3.322885 2.594755 31 H 2.690284 2.146959 4.923927 2.632561 3.941092 32 H 4.577305 6.806593 2.141516 5.602047 3.115312 33 H 2.833264 4.723529 2.135693 4.152472 2.605010 34 H 7.276698 6.289223 8.764880 5.985173 7.281397 35 H 7.478808 5.821995 8.897336 6.100941 7.353401 36 H 10.371963 8.073258 12.900888 8.849353 11.286902 37 H 5.130153 2.666257 7.121083 3.655631 5.503294 38 H 5.983177 3.376243 8.349031 4.442974 6.732075 39 H 7.206461 6.166627 9.364752 5.870643 7.870010 40 H 4.685719 3.444871 6.690984 3.222297 5.077203 41 H 8.600539 6.923668 10.564442 7.098411 8.966531 42 H 7.336099 5.172304 9.322260 5.778719 7.679051 43 H 8.629108 7.558352 10.972001 7.360060 9.529801 44 H 10.584568 9.234118 13.099162 9.304974 11.650591 6 7 8 9 10 6 O 0.000000 7 O 4.771906 0.000000 8 O 2.454174 4.233527 0.000000 9 O 6.815879 4.164438 5.404866 0.000000 10 O 7.431589 4.573799 6.780421 2.467243 0.000000 11 O 5.488867 7.490616 7.788608 10.236271 9.474073 12 O 4.453903 7.172242 6.637784 8.938270 8.291503 13 O 2.907963 6.056930 5.222038 9.019192 9.052685 14 O 4.489924 2.650390 2.769976 2.916815 4.570417 15 O 2.624691 4.926698 2.659513 5.167638 5.831406 16 O 7.054091 2.827543 6.129960 2.656734 2.625331 17 O 4.722370 8.899198 7.014210 11.341319 11.448179 18 O 8.044523 11.548117 9.879636 14.710612 15.063151 19 N 5.039789 8.225785 7.301006 11.367932 11.345817 20 N 6.177624 10.023942 8.252511 12.917790 13.158546 21 C 1.452086 5.826375 3.788236 7.731840 8.019604 22 C 4.298433 7.128029 6.636003 10.210313 10.011860 23 C 2.442651 5.803857 4.842397 8.230586 8.142143 24 C 4.802054 7.686726 7.227096 10.359449 9.898480 25 C 3.816119 7.152094 6.212521 9.333929 8.989938 26 C 5.136157 8.968586 7.382854 11.783823 11.899944 27 C 7.051563 10.488504 9.007233 13.674838 13.933620 28 C 5.967433 8.660672 8.047944 12.112790 12.119669 29 C 6.888605 9.752161 8.851062 13.207384 13.346279 30 H 5.713219 0.989455 5.031154 3.816241 4.091878 31 H 3.299895 3.828222 0.987139 4.599431 6.196960 32 H 7.982930 4.784189 7.477843 3.268672 0.972479 33 H 6.225083 3.854094 4.588072 0.984643 3.308343 34 H 5.458695 7.368887 7.693216 9.781296 8.894364 35 H 5.152906 8.075364 7.312868 9.592963 8.909166 36 H 6.529906 10.656313 8.531303 13.333617 13.653745 37 H 2.091832 6.085697 4.002729 7.420185 7.617226 38 H 2.045106 6.718133 4.214104 8.630369 9.055063 39 H 4.882313 6.952721 7.079166 10.313336 9.993471 40 H 2.661504 5.004259 4.785561 7.488443 7.212565 41 H 5.645049 8.774388 8.096648 11.382254 10.912869 42 H 4.031669 7.910701 6.399505 9.878479 9.688484 43 H 6.142693 8.222593 8.149245 11.864651 11.762191 44 H 7.718396 10.231079 9.562922 13.852492 13.998400 11 12 13 14 15 11 O 0.000000 12 O 2.634267 0.000000 13 O 3.202597 3.549649 0.000000 14 O 8.776745 7.734635 6.847728 0.000000 15 O 6.843045 4.976902 5.151496 3.725849 0.000000 16 O 9.478557 8.839682 8.569330 3.568427 6.226034 17 O 4.344307 4.279040 3.018716 9.190513 6.626026 18 O 7.494592 8.541597 6.078085 12.130900 10.466553 19 N 3.589154 4.787816 2.354122 9.121138 7.341071 20 N 5.641625 6.335978 4.187844 10.501540 8.451676 21 C 4.572911 3.258609 2.406576 5.714623 3.051356 22 C 2.388277 3.621008 1.415093 8.163086 6.399109 23 C 3.104503 2.414251 1.429325 6.344529 4.104847 24 C 1.414943 2.466482 2.395361 8.637226 6.397142 25 C 2.426717 1.427353 2.375326 7.701083 5.045305 26 C 4.394402 4.976415 2.975328 9.500410 7.329844 27 C 6.306394 7.407351 4.912712 11.163830 9.481013 28 C 4.418024 6.020633 3.318043 9.769048 8.405983 29 C 5.680974 7.187071 4.465397 10.740460 9.391635 30 H 8.199225 7.884096 6.982055 2.989655 5.604103 31 H 8.415250 7.268400 5.995448 1.921759 3.004096 32 H 9.548801 8.570570 9.357094 5.236374 6.575343 33 H 10.079910 8.796700 8.575804 2.096457 4.707715 34 H 0.977081 1.973052 3.619100 8.545649 6.442607 35 H 3.177877 0.969324 4.298557 8.493906 5.485328 36 H 6.339247 6.725932 4.861751 10.920687 8.669029 37 H 4.918173 3.022116 3.350695 5.730656 2.502466 38 H 4.987958 3.823963 2.596098 6.473093 3.789928 39 H 2.339338 4.181629 2.066943 8.323071 6.968669 40 H 3.074325 2.448042 2.078350 5.806685 3.922916 41 H 2.078567 3.064021 3.237642 9.651276 7.224864 42 H 3.317188 2.090907 2.883851 8.174302 5.215766 43 H 4.231685 6.137473 3.444276 9.598302 8.545712 44 H 6.434768 8.127973 5.321897 11.352508 10.265693 16 17 18 19 20 16 O 0.000000 17 O 11.308658 0.000000 18 O 14.297012 4.569843 0.000000 19 N 10.808847 2.307019 4.061491 0.000000 20 N 12.658073 2.284363 2.287029 2.334527 0.000000 21 C 7.982068 3.644211 7.550999 4.354330 5.462224 22 C 9.586052 2.796997 5.528019 1.469869 3.693977 23 C 8.033031 3.369957 7.203180 3.472806 5.114979 24 C 9.866477 2.933076 6.423478 2.564342 4.404022 25 C 9.188521 2.941695 7.161574 3.459583 4.953510 26 C 11.519659 1.223589 3.591379 1.399433 1.378938 27 C 13.210847 3.619760 1.218520 2.846089 1.414652 28 C 11.331502 3.548871 3.576593 1.383296 2.675567 29 C 12.482247 4.070345 2.396120 2.408629 2.386091 30 H 1.982546 9.840569 12.498760 9.138369 10.984134 31 H 5.432757 7.950312 10.781978 8.137901 9.186041 32 H 2.659738 11.848307 15.387855 11.596891 13.514360 33 H 2.996208 10.858579 14.095090 10.909436 12.357849 34 H 9.142110 4.749711 8.290123 4.368513 6.321365 35 H 9.640653 4.415531 8.776604 5.243599 6.544748 36 H 13.252409 2.471633 2.482244 3.241031 1.014314 37 H 7.925875 4.252961 8.438711 5.232009 6.274623 38 H 8.962502 2.949891 6.789319 4.043607 4.709957 39 H 9.407313 3.842290 5.921131 2.052940 4.386441 40 H 7.113138 4.428743 8.103706 4.230023 6.089358 41 H 10.952354 2.706348 6.029749 2.635996 4.044289 42 H 9.959122 2.325033 6.829108 3.579350 4.551073 43 H 10.861954 4.384708 4.508796 2.081798 3.757349 44 H 12.981580 5.151920 2.704674 3.389623 3.377032 21 22 23 24 25 21 C 0.000000 22 C 3.577702 0.000000 23 C 1.515930 2.346073 0.000000 24 C 3.728350 1.546460 2.412752 0.000000 25 C 2.537565 2.434341 1.537607 1.548715 0.000000 26 C 4.287904 2.474804 3.794580 3.095587 3.584994 27 C 6.519307 4.312460 6.057886 5.248817 6.029235 28 C 5.512533 2.467709 4.616806 3.693586 4.754230 29 C 6.472240 3.731693 5.762382 4.867261 5.865310 30 H 6.735375 8.002889 6.685530 8.501125 7.976530 31 H 4.628409 7.398601 5.583639 7.972962 6.966271 32 H 8.534509 10.226952 8.499606 10.100888 9.308446 33 H 7.252791 9.832187 7.861138 10.087806 9.051859 34 H 4.485270 3.101420 3.115567 1.921163 2.309140 35 H 3.849384 4.244093 3.207220 2.921777 1.963035 36 H 5.759836 4.493256 5.620830 5.026336 5.376319 37 H 1.093960 4.377533 2.151444 4.183605 2.742603 38 H 1.091808 3.633631 2.149864 3.891990 2.837523 39 H 4.369039 1.094337 3.028942 2.144864 3.235629 40 H 2.154193 2.903981 1.099050 2.887356 2.157626 41 H 4.467044 2.204065 3.335437 1.096814 2.214867 42 H 2.613496 2.960628 2.181502 2.180592 1.090777 43 H 5.810646 2.579817 4.753505 3.841808 5.004586 44 H 7.414304 4.592515 6.671892 5.768066 6.840447 26 27 28 29 30 26 C 0.000000 27 C 2.518696 0.000000 28 C 2.418554 2.429874 0.000000 29 C 2.846855 1.455057 1.349370 0.000000 30 H 9.915000 11.433009 9.549391 10.656408 0.000000 31 H 8.299311 9.900639 8.839114 9.673372 4.499269 32 H 12.242984 14.237036 12.312137 13.566900 4.190351 33 H 11.279342 13.096819 11.633983 12.672336 3.673406 34 H 5.015475 7.107024 5.310862 6.570155 8.030415 35 H 5.241067 7.694375 6.522109 7.608811 8.773223 36 H 2.029064 2.072374 3.689731 3.306406 11.628244 37 H 5.077043 7.421938 6.461956 7.437311 6.920253 38 H 3.668565 5.841547 5.221926 6.006477 7.656214 39 H 3.338181 4.713278 2.463125 3.812254 7.772668 40 H 4.768154 6.930346 5.229398 6.464780 5.825233 41 H 2.876570 4.927936 3.736851 4.723020 9.595531 42 H 3.268796 5.785369 4.955770 5.889204 8.766339 43 H 3.359422 3.432277 1.084534 2.131359 9.059503 44 H 3.928445 2.187248 2.125652 1.081660 11.105240 31 32 33 34 35 31 H 0.000000 32 H 6.914135 0.000000 33 H 3.726158 4.100464 0.000000 34 H 8.276570 8.977438 9.689494 0.000000 35 H 7.966552 9.207647 9.472397 2.503044 0.000000 36 H 9.493958 14.062053 12.750883 6.934316 6.824600 37 H 4.755104 8.181782 7.013613 4.617097 3.469848 38 H 5.147565 9.595835 8.087063 5.024420 4.251365 39 H 7.754467 10.112767 9.977701 3.183289 4.878663 40 H 5.372410 7.507872 7.204540 2.924615 3.384867 41 H 8.889662 11.121868 11.104128 2.570530 3.200682 42 H 7.228866 10.080626 9.543357 3.240991 2.187461 43 H 8.859309 11.879180 11.430481 5.161511 6.735488 44 H 10.343174 14.177307 13.312099 7.362806 8.583059 36 37 38 39 40 36 H 0.000000 37 H 6.480377 0.000000 38 H 4.880928 1.792667 0.000000 39 H 5.284450 5.167016 4.569605 0.000000 40 H 6.659129 2.530179 3.056745 3.248344 0.000000 41 H 4.581196 4.869219 4.419825 2.818209 3.932755 42 H 4.784658 2.731744 2.531700 3.935467 3.034099 43 H 4.770998 6.759334 5.709705 2.101548 5.151981 44 H 4.219871 8.407533 6.988886 4.473516 7.292133 41 42 43 44 41 H 0.000000 42 H 2.394985 0.000000 43 H 4.065173 5.418975 0.000000 44 H 5.647175 6.929776 2.488158 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.532716 -0.742334 0.601246 2 15 0 -1.415596 -1.146269 -1.312464 3 15 0 -5.981682 0.541837 0.591923 4 8 0 -2.049524 -0.472540 0.109254 5 8 0 -4.385106 0.584689 0.170301 6 8 0 0.134297 -1.130696 -0.980894 7 8 0 -3.409211 -0.652708 2.179195 8 8 0 -1.753330 -2.690840 -1.141472 9 8 0 -6.628100 -0.459418 -0.455940 10 8 0 -6.545246 1.943998 0.095438 11 8 0 2.800722 3.312517 0.828992 12 8 0 1.520024 3.074871 -1.460701 13 8 0 2.326547 0.172190 0.416522 14 8 0 -4.168024 -1.958391 0.001131 15 8 0 -1.881418 -0.406995 -2.498179 16 8 0 -6.085958 0.248654 2.046650 17 8 0 4.647042 0.154413 -1.514185 18 8 0 7.943138 -2.137161 0.669370 19 7 0 4.649744 0.236524 0.791370 20 7 0 6.279589 -0.963265 -0.372300 21 6 0 1.015475 -0.142341 -1.576909 22 6 0 3.394120 0.999157 0.839489 23 6 0 1.497954 0.845874 -0.533505 24 6 0 3.346411 2.300121 0.004771 25 6 0 2.359273 1.965544 -1.140714 26 6 0 5.152237 -0.172898 -0.448908 27 6 0 6.956196 -1.430911 0.778677 28 6 0 5.236667 -0.192846 1.968090 29 6 0 6.336252 -0.973670 2.013096 30 1 0 -4.291601 -0.419220 2.561153 31 1 0 -2.702467 -2.814604 -0.900091 32 1 0 -6.716527 2.537110 0.846833 33 1 0 -6.073385 -1.268911 -0.536779 34 1 0 2.154982 3.784148 0.267503 35 1 0 1.909141 3.547584 -2.212180 36 1 0 6.656682 -1.262710 -1.265029 37 1 0 0.489007 0.385965 -2.377203 38 1 0 1.862374 -0.697456 -1.985140 39 1 0 3.263410 1.279237 1.889272 40 1 0 0.637615 1.300879 -0.022919 41 1 0 4.339059 2.585053 -0.364640 42 1 0 2.904484 1.609613 -2.015843 43 1 0 4.744388 0.155638 2.869441 44 1 0 6.773090 -1.282515 2.953189 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3040595 0.0506738 0.0491131 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3685.5400015486 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17421070 A.U. after 12 cycles Convg = 0.9028D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001311495 RMS 0.000175046 Step number 57 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.30D+02 RLast= 3.59D-01 DXMaxT set to 3.17D-01 Eigenvalues --- 0.00076 0.00164 0.00341 0.00429 0.00506 Eigenvalues --- 0.00518 0.00794 0.00971 0.01114 0.01489 Eigenvalues --- 0.01802 0.02269 0.02558 0.02600 0.02619 Eigenvalues --- 0.02676 0.02802 0.02997 0.03321 0.03466 Eigenvalues --- 0.03618 0.04190 0.04452 0.04756 0.04808 Eigenvalues --- 0.05136 0.05294 0.05312 0.05497 0.05649 Eigenvalues --- 0.05762 0.05816 0.06154 0.06556 0.06763 Eigenvalues --- 0.07539 0.07865 0.08171 0.08658 0.10748 Eigenvalues --- 0.11884 0.13392 0.14022 0.14544 0.14677 Eigenvalues --- 0.15071 0.15172 0.15373 0.15599 0.15813 Eigenvalues --- 0.15952 0.15980 0.16007 0.16134 0.16186 Eigenvalues --- 0.16487 0.16881 0.17182 0.17572 0.17694 Eigenvalues --- 0.18135 0.18459 0.18799 0.20641 0.20872 Eigenvalues --- 0.21694 0.21865 0.22046 0.22385 0.22440 Eigenvalues --- 0.23363 0.23546 0.24152 0.24298 0.24797 Eigenvalues --- 0.25018 0.25255 0.26168 0.27605 0.28423 Eigenvalues --- 0.31758 0.33302 0.33731 0.33909 0.34010 Eigenvalues --- 0.34311 0.34592 0.35236 0.36639 0.36872 Eigenvalues --- 0.38694 0.40659 0.42599 0.43689 0.45287 Eigenvalues --- 0.47497 0.48492 0.49258 0.50617 0.51329 Eigenvalues --- 0.51674 0.52175 0.53730 0.55421 0.56956 Eigenvalues --- 0.61032 0.61460 0.62385 0.63943 0.71434 Eigenvalues --- 0.75657 0.77312 0.78134 0.82485 0.88096 Eigenvalues --- 0.91924 0.94036 0.95325 0.96888 0.97497 Eigenvalues --- 0.98642 0.99374 0.99929 1.00221 1.02174 Eigenvalues --- 1.047051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.91674 0.75954 -0.79991 0.27492 -0.17234 DIIS coeff's: 0.18618 -0.16512 Cosine: 0.911 > 0.500 Length: 1.026 GDIIS step was calculated using 7 of the last 57 vectors. Maximum step size ( 0.317) exceeded in Quadratic search. -- Step size scaled by 0.886 Iteration 1 RMS(Cart)= 0.13510612 RMS(Int)= 0.00162741 Iteration 2 RMS(Cart)= 0.01042725 RMS(Int)= 0.00001622 Iteration 3 RMS(Cart)= 0.00003285 RMS(Int)= 0.00001423 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001423 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99669 -0.00059 -0.00120 -0.00041 -0.00162 2.99508 R2 3.08973 -0.00042 -0.00068 -0.00124 -0.00192 3.08781 R3 2.99580 -0.00012 0.00073 0.00003 0.00076 2.99657 R4 2.82989 0.00020 0.00019 0.00037 0.00056 2.83045 R5 3.20533 0.00001 0.00333 0.00012 0.00344 3.20878 R6 2.99529 -0.00011 0.00011 0.00010 0.00021 2.99550 R7 3.00520 -0.00027 -0.00118 -0.00026 -0.00144 3.00376 R8 2.78338 -0.00002 -0.00012 -0.00003 -0.00015 2.78323 R9 3.12157 -0.00008 -0.00012 0.00104 0.00092 3.12249 R10 2.99889 0.00005 0.00083 -0.00026 0.00058 2.99946 R11 3.00589 -0.00019 0.00075 -0.00039 0.00036 3.00624 R12 2.81122 0.00016 -0.00042 0.00019 -0.00022 2.81100 R13 2.74404 -0.00000 -0.00025 0.00009 -0.00017 2.74388 R14 1.86980 0.00022 -0.00086 0.00007 -0.00079 1.86901 R15 1.86542 -0.00008 -0.00004 -0.00036 -0.00039 1.86503 R16 1.86071 0.00009 -0.00002 0.00082 0.00080 1.86151 R17 1.83772 -0.00008 0.00007 -0.00009 -0.00002 1.83769 R18 2.67385 -0.00031 -0.00012 -0.00081 -0.00093 2.67293 R19 1.84642 0.00000 0.00011 0.00001 0.00012 1.84653 R20 2.69731 0.00033 0.00018 0.00033 0.00051 2.69782 R21 1.83176 -0.00001 -0.00005 -0.00006 -0.00011 1.83165 R22 2.67414 0.00008 -0.00048 -0.00082 -0.00131 2.67283 R23 2.70103 -0.00013 0.00021 -0.00046 -0.00026 2.70077 R24 2.31225 -0.00011 0.00015 0.00001 0.00016 2.31241 R25 2.30267 -0.00000 0.00002 -0.00003 -0.00001 2.30266 R26 2.77765 -0.00003 0.00026 0.00033 0.00060 2.77825 R27 2.64455 0.00011 -0.00035 -0.00009 -0.00044 2.64410 R28 2.61405 0.00000 -0.00009 -0.00021 -0.00029 2.61376 R29 2.60582 -0.00007 -0.00004 -0.00003 -0.00007 2.60575 R30 2.67330 -0.00009 0.00007 -0.00017 -0.00010 2.67320 R31 1.91677 -0.00006 0.00001 -0.00008 -0.00007 1.91670 R32 2.86469 -0.00028 0.00139 -0.00048 0.00090 2.86560 R33 2.06728 -0.00010 0.00034 -0.00008 0.00026 2.06754 R34 2.06322 0.00010 -0.00056 -0.00001 -0.00057 2.06265 R35 2.92239 -0.00007 0.00016 -0.00038 -0.00021 2.92217 R36 2.06800 -0.00003 0.00003 -0.00008 -0.00005 2.06795 R37 2.90566 0.00009 0.00011 0.00066 0.00077 2.90642 R38 2.07690 0.00012 0.00021 -0.00016 0.00004 2.07695 R39 2.92665 0.00010 0.00082 0.00037 0.00121 2.92785 R40 2.07268 0.00004 0.00013 0.00023 0.00036 2.07304 R41 2.06127 -0.00018 0.00006 0.00001 0.00007 2.06134 R42 2.74966 -0.00010 -0.00006 0.00005 -0.00001 2.74965 R43 2.54994 -0.00004 0.00005 -0.00002 0.00002 2.54996 R44 2.04947 -0.00003 -0.00001 -0.00003 -0.00004 2.04944 R45 2.04404 -0.00004 0.00001 -0.00009 -0.00007 2.04397 A1 1.84185 0.00037 0.00143 0.00113 0.00255 1.84441 A2 1.79910 0.00006 -0.00018 -0.00073 -0.00091 1.79819 A3 1.99393 -0.00021 -0.00126 0.00002 -0.00124 1.99269 A4 1.83079 -0.00002 0.00015 0.00049 0.00065 1.83144 A5 1.90952 -0.00007 -0.00041 0.00087 0.00046 1.90998 A6 2.06899 -0.00007 0.00052 -0.00151 -0.00099 2.06800 A7 1.75810 -0.00032 0.00529 -0.00083 0.00446 1.76255 A8 1.78881 -0.00014 0.00002 0.00044 0.00046 1.78927 A9 1.93606 0.00026 -0.00399 0.00164 -0.00235 1.93371 A10 1.76676 0.00010 -0.00511 0.00050 -0.00461 1.76215 A11 2.06317 0.00009 0.00151 -0.00086 0.00065 2.06382 A12 2.10236 -0.00008 0.00273 -0.00083 0.00190 2.10426 A13 1.81474 -0.00041 -0.00050 -0.00010 -0.00059 1.81415 A14 1.81306 0.00023 -0.00067 -0.00018 -0.00085 1.81221 A15 1.89912 0.00007 0.00036 0.00042 0.00079 1.89990 A16 1.77803 0.00028 0.00067 0.00074 0.00142 1.77945 A17 2.08610 0.00008 -0.00024 0.00040 0.00016 2.08626 A18 2.04217 -0.00024 0.00021 -0.00127 -0.00106 2.04111 A19 2.14365 -0.00034 -0.00081 0.00049 -0.00031 2.14333 A20 1.99935 -0.00131 0.00115 -0.00131 -0.00016 1.99919 A21 2.11088 0.00096 -0.00009 0.00007 -0.00003 2.11085 A22 1.90509 -0.00014 0.00121 -0.00071 0.00050 1.90559 A23 1.93078 0.00016 0.00055 -0.00034 0.00022 1.93100 A24 1.92137 -0.00045 0.00052 -0.00075 -0.00023 1.92114 A25 1.93784 0.00001 -0.00047 -0.00022 -0.00069 1.93715 A26 1.83952 -0.00028 -0.00095 -0.00066 -0.00161 1.83791 A27 1.89313 0.00004 0.00029 0.00037 0.00066 1.89380 A28 1.93968 -0.00000 0.00086 0.00112 0.00184 1.94152 A29 2.08007 0.00028 0.00000 -0.00033 -0.00035 2.07972 A30 2.08938 -0.00018 0.00049 0.00047 0.00093 2.09031 A31 2.10686 -0.00010 -0.00003 0.00021 0.00017 2.10703 A32 2.24682 0.00006 -0.00011 0.00000 -0.00011 2.24671 A33 2.00894 -0.00003 0.00015 -0.00011 0.00003 2.00897 A34 2.02715 -0.00003 -0.00004 0.00013 0.00008 2.02723 A35 1.93299 -0.00024 0.00667 0.00195 0.00861 1.94161 A36 1.91446 0.00017 -0.00030 -0.00035 -0.00066 1.91379 A37 1.85263 -0.00001 -0.00738 -0.00078 -0.00817 1.84447 A38 1.91971 -0.00003 -0.00026 -0.00001 -0.00028 1.91943 A39 1.91976 0.00008 0.00052 -0.00096 -0.00043 1.91933 A40 1.92336 0.00003 0.00057 0.00014 0.00071 1.92407 A41 1.90865 -0.00002 -0.00013 0.00089 0.00078 1.90943 A42 1.88285 -0.00004 0.00042 0.00019 0.00056 1.88341 A43 1.92430 -0.00001 -0.00007 -0.00083 -0.00088 1.92341 A44 2.03215 0.00015 -0.00018 -0.00061 -0.00077 2.03139 A45 1.84027 -0.00009 -0.00001 -0.00012 -0.00014 1.84014 A46 1.87423 -0.00001 -0.00005 0.00040 0.00036 1.87459 A47 1.91212 0.00009 -0.00052 0.00031 -0.00018 1.91194 A48 1.85559 0.00012 0.00081 0.00174 0.00250 1.85809 A49 1.91787 -0.00011 -0.00027 -0.00121 -0.00146 1.91640 A50 1.96186 -0.00029 0.00022 -0.00212 -0.00186 1.96000 A51 1.91824 0.00014 0.00053 0.00211 0.00262 1.92086 A52 1.89705 0.00005 -0.00079 -0.00090 -0.00169 1.89536 A53 1.87486 -0.00013 0.00114 -0.00110 0.00004 1.87490 A54 1.91729 -0.00010 0.00014 -0.00054 -0.00039 1.91690 A55 1.93837 0.00006 -0.00002 0.00039 0.00037 1.93874 A56 1.81023 0.00012 -0.00011 0.00083 0.00068 1.81091 A57 1.95241 -0.00000 -0.00069 0.00053 -0.00015 1.95226 A58 1.96478 0.00005 -0.00039 -0.00015 -0.00053 1.96424 A59 1.90192 0.00008 0.00010 -0.00024 -0.00011 1.90181 A60 1.95270 0.00003 -0.00131 -0.00012 -0.00143 1.95127 A61 1.94726 -0.00000 -0.00042 -0.00039 -0.00082 1.94644 A62 1.79494 -0.00013 0.00068 0.00023 0.00086 1.79581 A63 1.93822 0.00002 0.00081 0.00051 0.00132 1.93954 A64 1.92337 0.00001 0.00025 0.00007 0.00033 1.92370 A65 2.14729 0.00019 -0.00012 0.00003 -0.00009 2.14720 A66 2.14033 -0.00018 -0.00005 0.00004 -0.00002 2.14032 A67 1.99545 -0.00002 0.00017 -0.00007 0.00011 1.99557 A68 2.10134 0.00003 0.00004 -0.00001 0.00003 2.10137 A69 2.21846 -0.00002 0.00001 -0.00005 -0.00003 2.21843 A70 1.96338 -0.00000 -0.00006 0.00006 0.00000 1.96339 A71 2.15764 0.00006 0.00000 -0.00008 -0.00007 2.15757 A72 1.99836 -0.00001 -0.00002 0.00011 0.00008 1.99844 A73 2.12716 -0.00006 0.00002 -0.00002 -0.00000 2.12715 A74 2.09525 -0.00001 0.00002 -0.00004 -0.00002 2.09523 A75 2.06637 0.00002 -0.00008 -0.00004 -0.00012 2.06625 A76 2.12153 -0.00001 0.00005 0.00008 0.00013 2.12166 D1 -1.75860 -0.00002 0.00741 -0.00586 0.00154 -1.75706 D2 2.60846 -0.00015 0.00681 -0.00652 0.00029 2.60876 D3 0.33970 0.00003 0.00713 -0.00400 0.00313 0.34283 D4 -3.13501 -0.00005 0.00214 -0.00057 0.00157 -3.13344 D5 -1.24165 0.00015 0.00254 -0.00077 0.00177 -1.23989 D6 0.99530 0.00001 0.00303 -0.00177 0.00126 0.99656 D7 2.71973 0.00027 -0.00240 0.00566 0.00327 2.72300 D8 0.79536 -0.00016 -0.00394 0.00453 0.00059 0.79595 D9 -1.34127 -0.00001 -0.00387 0.00399 0.00012 -1.34115 D10 -2.71133 0.00016 0.00642 -0.00041 0.00601 -2.70531 D11 -0.89304 0.00015 0.00250 0.00000 0.00250 -0.89054 D12 1.37298 0.00011 0.00345 0.00028 0.00373 1.37671 D13 -1.81621 -0.00011 0.08052 0.00556 0.08607 -1.73013 D14 2.63103 0.00009 0.08042 0.00518 0.08561 2.71664 D15 0.29470 0.00003 0.08023 0.00654 0.08678 0.38147 D16 0.86787 0.00024 -0.01278 0.00510 -0.00767 0.86019 D17 2.67941 -0.00010 -0.00861 0.00448 -0.00413 2.67528 D18 -1.29091 0.00006 -0.00928 0.00309 -0.00619 -1.29710 D19 -1.31179 0.00032 0.00058 -0.00135 -0.00078 -1.31257 D20 3.11689 0.00007 0.00023 -0.00207 -0.00183 3.11505 D21 0.92938 0.00019 0.00018 -0.00068 -0.00050 0.92888 D22 0.81197 -0.00019 -0.00196 0.00023 -0.00172 0.81024 D23 2.69266 0.00003 -0.00260 0.00025 -0.00235 2.69031 D24 -1.30902 0.00001 -0.00188 -0.00049 -0.00237 -1.31140 D25 -1.86820 0.00007 -0.02008 0.00548 -0.01461 -1.88281 D26 2.53299 0.00035 -0.01957 0.00540 -0.01418 2.51881 D27 0.22478 0.00018 -0.01999 0.00514 -0.01485 0.20993 D28 1.92663 -0.00038 -0.14393 -0.00953 -0.15345 1.77318 D29 -0.19559 -0.00029 -0.14777 -0.01055 -0.15832 -0.35391 D30 -2.27324 -0.00042 -0.14409 -0.01008 -0.15419 -2.42743 D31 -2.36653 -0.00006 0.00226 -0.00394 -0.00167 -2.36820 D32 -0.40858 -0.00004 0.00279 -0.00380 -0.00103 -0.40961 D33 1.77650 -0.00001 0.00237 -0.00411 -0.00174 1.77476 D34 -2.63233 -0.00005 0.00599 0.00556 0.01152 -2.62081 D35 1.67794 0.00005 0.00581 0.00548 0.01132 1.68926 D36 -0.48592 0.00002 0.00680 0.00577 0.01257 -0.47335 D37 -2.31869 -0.00021 0.00511 0.00750 0.01262 -2.30607 D38 -0.09295 -0.00006 0.00508 0.00746 0.01257 -0.08038 D39 1.94875 -0.00009 0.00523 0.00760 0.01284 1.96158 D40 2.50373 -0.00023 -0.00575 -0.01092 -0.01668 2.48705 D41 0.37965 0.00000 -0.00621 -0.00960 -0.01584 0.36381 D42 -1.67029 -0.00006 -0.00559 -0.00888 -0.01448 -1.68476 D43 1.16313 -0.00001 -0.00045 -0.00665 -0.00712 1.15601 D44 -0.97580 -0.00006 -0.00077 -0.00718 -0.00793 -0.98373 D45 -3.05123 -0.00008 -0.00060 -0.00724 -0.00784 -3.05906 D46 -1.85362 -0.00002 -0.00420 -0.00986 -0.01408 -1.86770 D47 2.29064 -0.00006 -0.00452 -0.01039 -0.01490 2.27574 D48 0.21521 -0.00008 -0.00435 -0.01045 -0.01480 0.20041 D49 0.09421 0.00004 -0.00359 -0.00125 -0.00484 0.08938 D50 -3.06279 0.00001 -0.00369 -0.00097 -0.00466 -3.06745 D51 3.10968 0.00004 0.00024 0.00201 0.00225 3.11193 D52 -0.04732 0.00001 0.00014 0.00229 0.00243 -0.04489 D53 3.05980 0.00004 0.00311 0.00210 0.00521 3.06501 D54 -0.08921 0.00004 0.00368 0.00240 0.00609 -0.08313 D55 0.04500 0.00001 -0.00071 -0.00113 -0.00183 0.04317 D56 -3.10401 0.00000 -0.00014 -0.00082 -0.00096 -3.10497 D57 -3.12522 -0.00007 0.00084 -0.00221 -0.00137 -3.12659 D58 0.03171 -0.00005 0.00094 -0.00249 -0.00155 0.03016 D59 -0.00991 -0.00000 -0.00004 -0.00098 -0.00102 -0.01093 D60 -3.13617 0.00002 0.00007 -0.00126 -0.00119 -3.13736 D61 3.13127 0.00005 -0.00176 0.00143 -0.00033 3.13094 D62 -0.00905 0.00006 -0.00133 0.00124 -0.00009 -0.00913 D63 0.01620 -0.00002 -0.00088 0.00019 -0.00069 0.01551 D64 -3.12412 -0.00001 -0.00045 0.00000 -0.00044 -3.12456 D65 1.14939 -0.00001 -0.01224 0.00455 -0.00767 1.14172 D66 -3.07487 0.00001 -0.01142 0.00561 -0.00583 -3.08070 D67 -0.95956 -0.00003 -0.01191 0.00452 -0.00739 -0.96696 D68 -3.01467 0.00001 -0.00839 0.00538 -0.00298 -3.01766 D69 -0.95575 0.00004 -0.00757 0.00645 -0.00114 -0.95689 D70 1.15957 0.00000 -0.00806 0.00535 -0.00271 1.15686 D71 -0.89306 0.00009 -0.00750 0.00492 -0.00256 -0.89562 D72 1.16586 0.00012 -0.00668 0.00599 -0.00072 1.16515 D73 -3.00201 0.00008 -0.00718 0.00490 -0.00229 -3.00430 D74 1.80347 -0.00002 -0.00119 -0.00293 -0.00412 1.79934 D75 -0.22625 0.00009 -0.00178 -0.00224 -0.00402 -0.23028 D76 -2.34827 -0.00004 -0.00087 -0.00286 -0.00373 -2.35199 D77 -2.32737 0.00003 -0.00115 -0.00203 -0.00319 -2.33056 D78 1.92609 0.00015 -0.00175 -0.00135 -0.00309 1.92301 D79 -0.19592 0.00002 -0.00084 -0.00196 -0.00280 -0.19871 D80 -0.27046 0.00001 -0.00131 -0.00227 -0.00358 -0.27403 D81 -2.30018 0.00013 -0.00190 -0.00158 -0.00347 -2.30365 D82 1.86100 -0.00001 -0.00099 -0.00220 -0.00318 1.85782 D83 -2.57310 0.00010 0.00588 0.00803 0.01391 -2.55919 D84 -0.49871 0.00010 0.00477 0.00790 0.01267 -0.48604 D85 1.55827 0.00004 0.00580 0.00834 0.01414 1.57241 D86 1.61803 0.00008 0.00585 0.00774 0.01359 1.63162 D87 -2.59076 0.00008 0.00474 0.00761 0.01235 -2.57841 D88 -0.53379 0.00002 0.00578 0.00806 0.01383 -0.51996 D89 -0.50938 0.00006 0.00559 0.00709 0.01267 -0.49671 D90 1.56502 0.00006 0.00448 0.00696 0.01143 1.57645 D91 -2.66120 -0.00000 0.00552 0.00740 0.01291 -2.64829 D92 0.46836 0.00002 -0.00320 -0.00261 -0.00581 0.46255 D93 -1.57021 -0.00000 -0.00310 -0.00241 -0.00551 -1.57573 D94 2.64556 0.00005 -0.00452 -0.00315 -0.00767 2.63789 D95 2.46798 -0.00011 -0.00188 -0.00369 -0.00558 2.46240 D96 0.42941 -0.00013 -0.00179 -0.00348 -0.00528 0.42413 D97 -1.63801 -0.00008 -0.00321 -0.00423 -0.00744 -1.64544 D98 -1.70149 -0.00001 -0.00300 -0.00261 -0.00561 -1.70710 D99 2.54313 -0.00003 -0.00290 -0.00240 -0.00532 2.53781 D100 0.47571 0.00001 -0.00432 -0.00315 -0.00747 0.46824 D101 -3.13875 -0.00002 0.00114 0.00003 0.00116 -3.13758 D102 -0.00666 -0.00001 0.00081 -0.00085 -0.00004 -0.00670 D103 0.00147 -0.00004 0.00067 0.00023 0.00089 0.00236 D104 3.13355 -0.00003 0.00034 -0.00064 -0.00031 3.13325 D105 -0.01993 0.00001 0.00025 -0.00023 0.00002 -0.01990 D106 3.13148 -0.00000 0.00059 0.00067 0.00126 3.13274 D107 3.12962 0.00001 -0.00036 -0.00056 -0.00092 3.12870 D108 -0.00216 0.00000 -0.00002 0.00034 0.00033 -0.00184 Item Value Threshold Converged? Maximum Force 0.001311 0.002500 YES RMS Force 0.000175 0.001667 YES Maximum Displacement 0.513159 0.010000 NO RMS Displacement 0.138425 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.882925 0.000000 3 P 2.764670 5.229322 0.000000 4 O 1.584926 1.698011 4.090219 0.000000 5 O 1.634001 3.744962 1.652353 2.565445 0.000000 6 O 4.015766 1.585151 6.539033 2.534148 4.976655 7 O 1.585714 4.051555 3.249292 2.481861 2.553410 8 O 3.162115 1.589520 5.595268 2.565112 4.399967 9 O 3.282753 5.328432 1.587247 4.614115 2.552164 10 O 4.066655 6.154211 1.590836 5.104877 2.553023 11 O 7.247935 6.404099 8.841829 5.980427 7.377367 12 O 6.506510 5.082159 7.978769 5.148177 6.422755 13 O 5.707497 4.251898 8.062164 4.231557 6.484030 14 O 1.497809 3.154958 3.145340 2.588360 2.557732 15 O 3.527948 1.472823 5.224109 2.613057 3.791493 16 O 3.097115 5.921282 1.487517 4.535205 2.555731 17 O 8.334243 6.163321 10.668730 6.762797 9.028102 18 O 11.368797 9.596728 13.952602 9.977555 12.425916 19 N 8.002748 6.504732 10.350176 6.565321 8.797259 20 N 9.679051 7.724507 12.182047 8.189557 10.593187 21 C 5.038276 2.643468 7.321069 3.469736 5.683622 22 C 6.889449 5.609961 9.079025 5.468895 7.529530 23 C 5.226807 3.542797 7.377674 3.682123 5.741681 24 C 7.312510 5.950606 9.216664 5.873392 7.647868 25 C 6.550373 4.840805 8.437831 5.047129 6.816218 26 C 8.573250 6.651718 10.985795 7.053111 9.379416 27 C 10.307752 8.603336 12.843699 8.903115 11.310450 28 C 8.632095 7.419694 11.001971 7.312840 9.527321 29 C 9.730319 8.392823 12.190051 8.415402 10.719211 30 H 2.126805 4.879799 2.766984 3.322109 2.595927 31 H 2.686840 2.146268 4.918809 2.630291 3.936220 32 H 4.580470 6.815474 2.141210 5.609640 3.121141 33 H 2.832277 4.723001 2.136115 4.151633 2.604001 34 H 7.028043 6.197318 8.422018 5.795960 6.968466 35 H 7.348408 5.771820 8.727007 5.994674 7.192777 36 H 10.215744 8.054072 12.732641 8.699443 11.123948 37 H 5.149398 2.687989 7.152689 3.669813 5.531853 38 H 5.962268 3.417029 8.339443 4.410182 6.716053 39 H 6.904259 6.071824 8.985488 5.629068 7.524777 40 H 4.471784 3.330022 6.441307 3.031461 4.829232 41 H 8.379466 6.862522 10.284196 6.913752 8.707850 42 H 7.220147 5.151151 9.187237 5.670913 7.546371 43 H 8.339449 7.489230 10.599446 7.134627 9.199892 44 H 10.331328 9.190623 12.773482 9.103935 11.363918 6 7 8 9 10 6 O 0.000000 7 O 4.775456 0.000000 8 O 2.449020 4.234894 0.000000 9 O 6.819345 4.163613 5.400663 0.000000 10 O 7.440325 4.572165 6.778125 2.469046 0.000000 11 O 5.505087 7.176027 7.720814 9.912587 9.071283 12 O 4.466086 7.011638 6.594972 8.759067 8.071295 13 O 2.912537 5.782933 5.183329 8.806021 8.790836 14 O 4.486953 2.650209 2.765767 2.917308 4.571166 15 O 2.625233 4.926081 2.660214 5.172818 5.833954 16 O 7.059441 2.826969 6.128820 2.657023 2.624542 17 O 4.673671 8.666106 7.017588 11.230159 11.270232 18 O 8.020652 11.248689 9.918412 14.569275 14.824209 19 N 5.028088 7.903820 7.283562 11.145224 11.046067 20 N 6.143959 9.746591 8.275960 12.785610 12.941674 21 C 1.451997 5.767708 3.803338 7.713462 7.983988 22 C 4.301201 6.806999 6.595178 9.953763 9.686612 23 C 2.450214 5.617800 4.801380 8.064327 7.943732 24 C 4.807460 7.404196 7.188196 10.116296 9.583715 25 C 3.820667 6.958485 6.187930 9.171227 8.776858 26 C 5.103123 8.693400 7.387093 11.632199 11.672522 27 C 7.031212 10.180793 9.032990 13.510692 13.677056 28 C 5.969885 8.305977 8.036289 11.858617 11.779822 29 C 6.885520 9.407677 8.859376 12.982413 13.029137 30 H 5.717059 0.989037 5.031160 3.815644 4.091134 31 H 3.294699 3.825264 0.986931 4.593855 6.192279 32 H 8.000136 4.786519 7.480308 3.266438 0.972466 33 H 6.224798 3.853193 4.582219 0.985066 3.309722 34 H 5.478167 7.100419 7.623936 9.474545 8.515896 35 H 5.156292 7.932238 7.280661 9.445967 8.720704 36 H 6.485073 10.406364 8.566678 13.244797 13.480324 37 H 2.091384 6.094315 4.020807 7.458262 7.652465 38 H 2.038714 6.653361 4.281333 8.658781 9.046376 39 H 4.895333 6.580290 7.018254 9.989959 9.596500 40 H 2.676696 4.806032 4.698196 7.250273 6.954914 41 H 5.644077 8.493183 8.072813 11.160033 10.610763 42 H 4.029893 7.753795 6.410685 9.786992 9.543477 43 H 6.159287 7.837932 8.122319 11.559549 11.371036 44 H 7.722918 9.870164 9.572088 13.605523 13.654864 11 12 13 14 15 11 O 0.000000 12 O 2.630770 0.000000 13 O 3.199856 3.547643 0.000000 14 O 8.544597 7.603857 6.672738 0.000000 15 O 6.729819 4.896217 5.086414 3.728577 0.000000 16 O 9.086648 8.637058 8.285899 3.569693 6.228200 17 O 4.351159 4.280725 3.009440 9.091440 6.627327 18 O 7.492184 8.539029 6.082917 12.021647 10.488760 19 N 3.589705 4.786363 2.354471 8.946335 7.300843 20 N 5.642758 6.334807 4.188011 10.392982 8.464394 21 C 4.576750 3.265662 2.406704 5.694655 3.067367 22 C 2.387837 3.619432 1.414401 7.963617 6.328084 23 C 3.108994 2.414711 1.429185 6.208287 4.032375 24 C 1.414451 2.466055 2.395207 8.455356 6.324915 25 C 2.426526 1.427625 2.377767 7.576374 4.992362 26 C 4.397576 4.976180 2.971982 9.375176 7.322685 27 C 6.304101 7.404852 4.917392 11.036738 9.488390 28 C 4.413331 6.017596 3.325382 9.577196 8.365382 29 C 5.675856 7.183722 4.473392 10.572277 9.373023 30 H 7.848302 7.707053 6.696342 2.989464 5.604359 31 H 8.293683 7.195998 5.913164 1.915603 3.007410 32 H 9.125681 8.351149 9.082653 5.238398 6.583953 33 H 9.790277 8.634322 8.381873 2.096236 4.711475 34 H 0.977144 1.967601 3.616646 8.330098 6.323752 35 H 3.179855 0.969266 4.299386 8.386561 5.423729 36 H 6.341832 6.725442 4.859967 10.842001 8.701037 37 H 4.924947 3.032632 3.350941 5.754788 2.540147 38 H 4.984342 3.830871 2.596815 6.492923 3.868717 39 H 2.340030 4.180512 2.065702 8.077198 6.872374 40 H 3.086259 2.443199 2.077206 5.614649 3.781315 41 H 2.078543 3.065773 3.238591 9.486432 7.173722 42 H 3.315654 2.090604 2.894136 8.103375 5.212980 43 H 4.224620 6.133997 3.453629 9.372746 8.483881 44 H 6.427845 8.124067 5.331836 11.172754 10.244036 16 17 18 19 20 16 O 0.000000 17 O 11.090746 0.000000 18 O 14.000341 4.569853 0.000000 19 N 10.472061 2.306822 4.061311 0.000000 20 N 12.390862 2.284391 2.287000 2.334384 0.000000 21 C 7.933805 3.601122 7.530693 4.339499 5.434075 22 C 9.237736 2.796245 5.528511 1.470185 3.694134 23 C 7.830986 3.349716 7.198709 3.469110 5.105327 24 C 9.543984 2.940099 6.420196 2.563903 4.404020 25 C 8.972524 2.938879 7.158680 3.458699 4.950617 26 C 11.249899 1.223672 3.591273 1.399200 1.378901 27 C 12.901229 3.619717 1.218516 2.845905 1.414599 28 C 10.949092 3.548693 3.576573 1.383140 2.675526 29 C 12.115835 4.070244 2.396092 2.408453 2.386046 30 H 1.982506 9.599272 12.177123 8.794567 10.691381 31 H 5.428333 7.930767 10.788320 8.075663 9.179628 32 H 2.656481 11.646353 15.105777 11.267569 13.262649 33 H 2.997487 10.765359 13.983780 10.714371 12.250625 34 H 8.790618 4.753361 8.286050 4.367893 6.320172 35 H 9.464433 4.424651 8.778261 5.247341 6.548925 36 H 13.024903 2.471649 2.482278 3.240830 1.014276 37 H 7.949527 4.211689 8.416192 5.218387 6.245779 38 H 8.926648 2.896140 6.760424 4.020387 4.672456 39 H 8.987086 3.842361 5.920923 2.053088 4.386448 40 H 6.872783 4.412370 8.105103 4.232839 6.084578 41 H 10.635701 2.722979 6.023626 2.635296 4.045323 42 H 9.799641 2.327414 6.829233 3.582469 4.551748 43 H 10.430637 4.384491 4.508750 2.081701 3.757287 44 H 12.586689 5.151780 2.704498 3.389469 3.376900 21 22 23 24 25 21 C 0.000000 22 C 3.573023 0.000000 23 C 1.516408 2.346870 0.000000 24 C 3.725588 1.546348 2.414400 0.000000 25 C 2.536721 2.435411 1.538013 1.549354 0.000000 26 C 4.258351 2.474624 3.782766 3.098059 3.582735 27 C 6.500642 4.312959 6.054002 5.245622 6.026674 28 C 5.507770 2.468516 4.620190 3.688502 4.753482 29 C 6.464330 3.732485 5.764458 4.861775 5.863717 30 H 6.677369 7.659403 6.490766 8.194315 7.769340 31 H 4.634241 7.308773 5.510899 7.890201 6.911245 32 H 8.499627 9.879377 8.300235 9.766289 9.087018 33 H 7.237304 9.602640 7.707663 9.871929 8.906881 34 H 4.491822 3.100813 3.120358 1.919663 2.307277 35 H 3.849252 4.247192 3.205569 2.926760 1.963677 36 H 5.724765 4.493192 5.607615 5.027729 5.372898 37 H 1.094095 4.374394 2.151762 4.182453 2.741527 38 H 1.091507 3.622755 2.149750 3.882894 2.835463 39 H 4.370938 1.094311 3.034464 2.145019 3.238042 40 H 2.156534 2.910608 1.099073 2.894043 2.156745 41 H 4.459731 2.204006 3.335488 1.097005 2.215203 42 H 2.609402 2.965794 2.182837 2.181423 1.090814 43 H 5.814834 2.580773 4.762081 3.835335 5.004884 44 H 7.411295 4.593470 6.676955 5.761293 6.839118 26 27 28 29 30 26 C 0.000000 27 C 2.518550 0.000000 28 C 2.418334 2.429865 0.000000 29 C 2.846661 1.455051 1.349381 0.000000 30 H 9.625630 11.102860 9.164352 10.281574 0.000000 31 H 8.271391 9.889825 8.775602 9.634133 4.495068 32 H 11.986443 13.940479 11.936099 13.209125 4.192030 33 H 11.150856 12.962332 11.412635 12.480874 3.672916 34 H 5.016189 7.103273 5.306482 6.564825 7.727819 35 H 5.246884 7.696223 6.522923 7.609103 8.616067 36 H 2.029022 2.072348 3.689651 3.306362 11.367313 37 H 5.048654 7.401836 6.456929 7.428298 6.932629 38 H 3.629492 5.813931 5.208148 5.989392 7.594496 39 H 3.338198 4.713082 2.462695 3.811872 7.367976 40 H 4.761314 6.932560 5.240604 6.474444 5.613997 41 H 2.882839 4.921924 3.726871 4.712081 9.289452 42 H 3.270976 5.786064 4.958379 5.890810 8.600998 43 H 3.359193 3.432248 1.084515 2.131352 8.636495 44 H 3.928210 2.187134 2.125706 1.081622 10.707568 31 32 33 34 35 31 H 0.000000 32 H 6.912378 0.000000 33 H 3.719427 4.099371 0.000000 34 H 8.157999 8.586529 9.414390 0.000000 35 H 7.910600 9.017931 9.340570 2.501121 0.000000 36 H 9.507810 13.853793 12.684322 6.934059 6.829837 37 H 4.777456 8.222552 7.048175 4.626960 3.469347 38 H 5.206762 9.577510 8.122032 5.024163 4.253087 39 H 7.634220 9.689859 9.686526 3.184995 4.882176 40 H 5.245499 7.260980 6.979210 2.935752 3.377635 41 H 8.825124 10.794217 10.910305 2.568876 3.209304 42 H 7.219221 9.923159 9.467038 3.236010 2.185060 43 H 8.772225 11.450771 11.161668 5.156162 6.735195 44 H 10.300853 13.789367 13.101913 7.356211 8.582207 36 37 38 39 40 36 H 0.000000 37 H 6.443788 0.000000 38 H 4.836718 1.792974 0.000000 39 H 5.284442 5.170974 4.563589 0.000000 40 H 6.649663 2.531599 3.058091 3.262468 0.000000 41 H 4.585554 4.863071 4.404940 2.817247 3.938069 42 H 4.784579 2.722632 2.529255 3.940502 3.032084 43 H 4.770894 6.763348 5.704518 2.100831 5.169795 44 H 4.219736 8.403105 6.976440 4.473088 7.305683 41 42 43 44 41 H 0.000000 42 H 2.394039 0.000000 43 H 4.052543 5.422227 0.000000 44 H 5.633488 6.931385 2.488256 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.416202 -0.725585 0.629650 2 15 0 -1.406518 -1.280813 -1.361366 3 15 0 -5.826724 0.627285 0.679895 4 8 0 -1.951693 -0.524747 0.057926 5 8 0 -4.252192 0.604179 0.179310 6 8 0 0.157565 -1.311563 -1.105628 7 8 0 -3.213422 -0.570235 2.194654 8 8 0 -1.784367 -2.803740 -1.107403 9 8 0 -6.551098 -0.400600 -0.288653 10 8 0 -6.374401 2.023050 0.148248 11 8 0 2.591956 3.328114 0.583494 12 8 0 1.421434 2.925055 -1.737792 13 8 0 2.214648 0.160035 0.338562 14 8 0 -4.112171 -1.948967 0.117407 15 8 0 -1.904058 -0.574586 -2.554222 16 8 0 -5.867205 0.402999 2.149849 17 8 0 4.604731 0.073935 -1.488133 18 8 0 7.879871 -1.966101 0.960390 19 7 0 4.517730 0.306823 0.805253 20 7 0 6.223928 -0.915668 -0.216389 21 6 0 1.031294 -0.317022 -1.702104 22 6 0 3.242725 1.037152 0.756001 23 6 0 1.420784 0.747298 -0.694624 24 6 0 3.200913 2.286353 -0.154461 25 6 0 2.276784 1.860076 -1.322695 26 6 0 5.078351 -0.167141 -0.385890 27 6 0 6.870193 -1.284456 0.986701 28 6 0 5.072889 -0.023799 2.028186 29 6 0 6.192191 -0.764988 2.164682 30 1 0 -4.069101 -0.295356 2.607509 31 1 0 -2.722288 -2.884698 -0.811122 32 1 0 -6.503519 2.648697 0.881450 33 1 0 -6.021863 -1.228347 -0.360076 34 1 0 1.962846 3.748535 -0.034792 35 1 0 1.824901 3.363561 -2.502255 36 1 0 6.642366 -1.262001 -1.072963 37 1 0 0.532156 0.144567 -2.559332 38 1 0 1.918185 -0.862208 -2.030104 39 1 0 3.059768 1.373070 1.781282 40 1 0 0.519829 1.201765 -0.259077 41 1 0 4.202339 2.577209 -0.495000 42 1 0 2.871296 1.477349 -2.153329 43 1 0 4.537367 0.368140 2.885958 44 1 0 6.602254 -0.997145 3.138262 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2935218 0.0525142 0.0511975 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3705.0716439696 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17436252 A.U. after 12 cycles Convg = 0.6271D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000922691 RMS 0.000120349 Step number 58 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.48D+00 RLast= 3.17D-01 DXMaxT set to 4.48D-01 Eigenvalues --- 0.00128 0.00183 0.00349 0.00425 0.00523 Eigenvalues --- 0.00544 0.00762 0.00980 0.01098 0.01527 Eigenvalues --- 0.01778 0.02284 0.02558 0.02600 0.02618 Eigenvalues --- 0.02676 0.02795 0.02997 0.03314 0.03445 Eigenvalues --- 0.03596 0.04228 0.04354 0.04580 0.04759 Eigenvalues --- 0.05045 0.05240 0.05311 0.05516 0.05641 Eigenvalues --- 0.05758 0.05837 0.06157 0.06564 0.06770 Eigenvalues --- 0.07530 0.08060 0.08125 0.08663 0.10759 Eigenvalues --- 0.11940 0.13378 0.13947 0.14548 0.14641 Eigenvalues --- 0.15120 0.15255 0.15497 0.15550 0.15797 Eigenvalues --- 0.15969 0.15989 0.16016 0.16132 0.16172 Eigenvalues --- 0.16510 0.16882 0.17154 0.17475 0.17707 Eigenvalues --- 0.18131 0.18439 0.18709 0.20329 0.20892 Eigenvalues --- 0.21679 0.21804 0.22031 0.22354 0.22435 Eigenvalues --- 0.23382 0.23533 0.23996 0.24225 0.24812 Eigenvalues --- 0.25015 0.25261 0.26361 0.27642 0.28413 Eigenvalues --- 0.30322 0.32859 0.33722 0.33909 0.33968 Eigenvalues --- 0.34310 0.34447 0.35153 0.36667 0.37008 Eigenvalues --- 0.38644 0.40358 0.42555 0.43449 0.45299 Eigenvalues --- 0.47471 0.48491 0.49284 0.50620 0.51325 Eigenvalues --- 0.51671 0.52162 0.53390 0.55462 0.56820 Eigenvalues --- 0.61026 0.61306 0.62365 0.64633 0.73178 Eigenvalues --- 0.75776 0.77354 0.78117 0.82129 0.88175 Eigenvalues --- 0.91743 0.94039 0.95322 0.96893 0.97573 Eigenvalues --- 0.98686 0.99422 0.99803 1.00298 1.01806 Eigenvalues --- 1.045571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.09279 -0.19540 -0.11859 -0.12132 0.72280 DIIS coeff's: -0.47564 0.23149 -0.39640 0.08596 0.17429 Cosine: 0.504 > 0.500 Length: 1.735 GDIIS step was calculated using 10 of the last 58 vectors. Iteration 1 RMS(Cart)= 0.05053885 RMS(Int)= 0.00019808 Iteration 2 RMS(Cart)= 0.00099863 RMS(Int)= 0.00001588 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00001588 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99508 -0.00003 -0.00020 -0.00023 -0.00042 2.99465 R2 3.08781 0.00006 0.00042 -0.00044 -0.00002 3.08779 R3 2.99657 -0.00027 -0.00049 0.00016 -0.00033 2.99623 R4 2.83045 -0.00003 0.00032 0.00007 0.00039 2.83083 R5 3.20878 -0.00009 0.00045 -0.00074 -0.00029 3.20848 R6 2.99550 -0.00009 -0.00053 0.00038 -0.00015 2.99535 R7 3.00376 -0.00010 -0.00002 0.00012 0.00010 3.00386 R8 2.78323 0.00004 0.00003 -0.00008 -0.00005 2.78318 R9 3.12249 -0.00020 0.00019 0.00077 0.00096 3.12345 R10 2.99946 -0.00013 -0.00032 0.00008 -0.00024 2.99922 R11 3.00624 -0.00032 -0.00029 -0.00007 -0.00036 3.00589 R12 2.81100 0.00021 0.00029 -0.00004 0.00025 2.81125 R13 2.74388 -0.00016 0.00023 -0.00030 -0.00006 2.74381 R14 1.86901 0.00046 0.00066 -0.00001 0.00065 1.86966 R15 1.86503 0.00020 0.00024 -0.00032 -0.00008 1.86495 R16 1.86151 -0.00019 0.00047 0.00016 0.00063 1.86213 R17 1.83769 -0.00005 0.00003 -0.00011 -0.00008 1.83762 R18 2.67293 0.00011 0.00024 0.00007 0.00031 2.67324 R19 1.84653 0.00003 0.00003 -0.00007 -0.00004 1.84650 R20 2.69782 0.00011 -0.00016 0.00016 0.00000 2.69782 R21 1.83165 0.00001 0.00007 -0.00001 0.00006 1.83171 R22 2.67283 0.00014 0.00073 0.00020 0.00093 2.67376 R23 2.70077 -0.00008 -0.00041 0.00003 -0.00036 2.70041 R24 2.31241 0.00002 -0.00014 0.00003 -0.00011 2.31230 R25 2.30266 -0.00000 -0.00000 0.00001 0.00000 2.30267 R26 2.77825 -0.00004 -0.00052 -0.00037 -0.00090 2.77735 R27 2.64410 0.00005 0.00044 -0.00010 0.00034 2.64444 R28 2.61376 0.00002 0.00009 0.00004 0.00013 2.61388 R29 2.60575 -0.00005 -0.00005 -0.00001 -0.00006 2.60569 R30 2.67320 -0.00003 -0.00012 0.00000 -0.00011 2.67309 R31 1.91670 -0.00002 0.00000 -0.00004 -0.00004 1.91666 R32 2.86560 -0.00006 -0.00065 0.00001 -0.00065 2.86495 R33 2.06754 -0.00005 -0.00021 0.00001 -0.00021 2.06734 R34 2.06265 0.00006 0.00026 0.00002 0.00028 2.06293 R35 2.92217 -0.00012 0.00002 -0.00032 -0.00032 2.92185 R36 2.06795 -0.00002 -0.00003 -0.00005 -0.00007 2.06788 R37 2.90642 0.00006 0.00006 0.00013 0.00021 2.90663 R38 2.07695 -0.00001 -0.00006 0.00000 -0.00006 2.07689 R39 2.92785 -0.00005 -0.00007 -0.00039 -0.00047 2.92738 R40 2.07304 0.00001 -0.00011 0.00003 -0.00008 2.07296 R41 2.06134 -0.00008 -0.00008 0.00009 0.00001 2.06135 R42 2.74965 -0.00007 0.00003 -0.00010 -0.00007 2.74958 R43 2.54996 -0.00000 -0.00002 -0.00000 -0.00003 2.54993 R44 2.04944 -0.00001 0.00000 -0.00002 -0.00002 2.04942 R45 2.04397 -0.00001 -0.00001 -0.00000 -0.00002 2.04395 A1 1.84441 -0.00005 0.00013 0.00019 0.00032 1.84472 A2 1.79819 0.00017 0.00138 -0.00055 0.00083 1.79902 A3 1.99269 0.00008 -0.00021 0.00035 0.00015 1.99284 A4 1.83144 0.00005 0.00025 0.00010 0.00033 1.83178 A5 1.90998 -0.00020 -0.00041 -0.00048 -0.00089 1.90909 A6 2.06800 -0.00004 -0.00095 0.00038 -0.00057 2.06743 A7 1.76255 -0.00009 -0.00134 -0.00080 -0.00214 1.76042 A8 1.78927 -0.00004 -0.00031 -0.00063 -0.00094 1.78833 A9 1.93371 0.00010 0.00111 0.00055 0.00166 1.93537 A10 1.76215 0.00013 0.00200 0.00037 0.00237 1.76452 A11 2.06382 -0.00002 -0.00061 0.00034 -0.00027 2.06355 A12 2.10426 -0.00008 -0.00094 -0.00009 -0.00103 2.10323 A13 1.81415 -0.00040 -0.00038 -0.00011 -0.00049 1.81366 A14 1.81221 0.00020 0.00044 0.00037 0.00081 1.81302 A15 1.89990 0.00009 -0.00033 -0.00038 -0.00071 1.89920 A16 1.77945 0.00022 0.00091 -0.00026 0.00065 1.78010 A17 2.08626 0.00006 0.00051 0.00020 0.00071 2.08697 A18 2.04111 -0.00018 -0.00107 0.00019 -0.00088 2.04024 A19 2.14333 0.00002 -0.00033 0.00005 -0.00028 2.14306 A20 1.99919 -0.00092 -0.00146 -0.00131 -0.00277 1.99642 A21 2.11085 0.00017 0.00149 -0.00141 0.00008 2.11093 A22 1.90559 -0.00007 -0.00000 -0.00035 -0.00035 1.90524 A23 1.93100 0.00015 0.00059 0.00021 0.00079 1.93179 A24 1.92114 -0.00039 -0.00080 -0.00145 -0.00225 1.91889 A25 1.93715 0.00001 0.00013 -0.00018 -0.00004 1.93710 A26 1.83791 0.00032 0.00146 -0.00002 0.00144 1.83935 A27 1.89380 0.00002 -0.00012 0.00009 -0.00003 1.89376 A28 1.94152 -0.00006 -0.00057 -0.00029 -0.00073 1.94079 A29 2.07972 0.00015 0.00001 -0.00010 -0.00003 2.07969 A30 2.09031 -0.00013 -0.00037 0.00008 -0.00022 2.09008 A31 2.10703 -0.00002 -0.00018 0.00022 0.00009 2.10712 A32 2.24671 0.00003 0.00017 -0.00002 0.00014 2.24686 A33 2.00897 -0.00001 -0.00009 0.00007 -0.00003 2.00895 A34 2.02723 -0.00002 0.00003 -0.00004 -0.00003 2.02721 A35 1.94161 -0.00009 -0.00225 -0.00033 -0.00258 1.93903 A36 1.91379 -0.00007 0.00045 -0.00119 -0.00072 1.91307 A37 1.84447 0.00008 0.00204 0.00078 0.00283 1.84729 A38 1.91943 0.00010 0.00082 0.00002 0.00085 1.92028 A39 1.91933 -0.00007 -0.00103 0.00021 -0.00084 1.91849 A40 1.92407 0.00004 -0.00004 0.00053 0.00051 1.92458 A41 1.90943 0.00001 -0.00021 0.00018 -0.00005 1.90938 A42 1.88341 -0.00002 -0.00023 -0.00009 -0.00028 1.88312 A43 1.92341 -0.00001 0.00002 -0.00049 -0.00049 1.92293 A44 2.03139 0.00004 0.00064 -0.00030 0.00032 2.03170 A45 1.84014 -0.00004 0.00029 0.00019 0.00049 1.84063 A46 1.87459 0.00001 -0.00052 0.00050 -0.00002 1.87456 A47 1.91194 -0.00001 -0.00034 0.00046 0.00010 1.91204 A48 1.85809 0.00008 -0.00077 0.00019 -0.00052 1.85758 A49 1.91640 -0.00004 0.00054 0.00013 0.00064 1.91704 A50 1.96000 -0.00011 -0.00051 -0.00021 -0.00074 1.95926 A51 1.92086 0.00013 0.00055 0.00026 0.00083 1.92169 A52 1.89536 -0.00005 0.00051 -0.00084 -0.00033 1.89502 A53 1.87490 -0.00023 -0.00076 -0.00087 -0.00163 1.87328 A54 1.91690 0.00011 0.00035 0.00021 0.00055 1.91745 A55 1.93874 0.00004 0.00014 0.00011 0.00025 1.93899 A56 1.81091 0.00010 -0.00020 0.00050 0.00034 1.81125 A57 1.95226 0.00001 0.00029 -0.00012 0.00016 1.95241 A58 1.96424 -0.00003 0.00012 0.00015 0.00026 1.96450 A59 1.90181 -0.00002 -0.00027 0.00017 -0.00014 1.90168 A60 1.95127 0.00006 0.00104 -0.00064 0.00039 1.95165 A61 1.94644 -0.00004 0.00017 -0.00021 -0.00003 1.94641 A62 1.79581 -0.00008 -0.00032 -0.00032 -0.00058 1.79523 A63 1.93954 0.00005 -0.00044 0.00034 -0.00011 1.93943 A64 1.92370 0.00002 -0.00022 0.00066 0.00042 1.92411 A65 2.14720 0.00009 0.00013 -0.00004 0.00010 2.14730 A66 2.14032 -0.00006 -0.00005 0.00015 0.00010 2.14042 A67 1.99557 -0.00002 -0.00008 -0.00011 -0.00020 1.99536 A68 2.10137 -0.00000 -0.00002 0.00003 0.00001 2.10138 A69 2.21843 -0.00001 0.00003 -0.00013 -0.00011 2.21832 A70 1.96339 0.00002 -0.00001 0.00010 0.00009 1.96348 A71 2.15757 0.00000 0.00007 -0.00014 -0.00008 2.15749 A72 1.99844 0.00000 -0.00005 0.00005 0.00001 1.99846 A73 2.12715 -0.00000 -0.00003 0.00009 0.00007 2.12722 A74 2.09523 -0.00001 -0.00001 -0.00001 -0.00001 2.09522 A75 2.06625 0.00003 0.00002 0.00010 0.00012 2.06637 A76 2.12166 -0.00002 -0.00001 -0.00010 -0.00011 2.12155 D1 -1.75706 0.00010 -0.00111 0.00203 0.00093 -1.75614 D2 2.60876 0.00000 -0.00193 0.00207 0.00013 2.60889 D3 0.34283 -0.00013 -0.00165 0.00177 0.00012 0.34295 D4 -3.13344 -0.00016 -0.00422 -0.00109 -0.00531 -3.13875 D5 -1.23989 0.00003 -0.00256 -0.00158 -0.00415 -1.24403 D6 0.99656 -0.00012 -0.00382 -0.00135 -0.00517 0.99138 D7 2.72300 -0.00005 -0.00538 0.00544 0.00006 2.72305 D8 0.79595 -0.00007 -0.00611 0.00540 -0.00071 0.79524 D9 -1.34115 0.00018 -0.00514 0.00570 0.00057 -1.34059 D10 -2.70531 -0.00001 -0.00125 -0.00169 -0.00294 -2.70826 D11 -0.89054 0.00009 0.00041 -0.00168 -0.00127 -0.89181 D12 1.37671 0.00003 -0.00028 -0.00188 -0.00217 1.37454 D13 -1.73013 -0.00015 -0.02771 0.00073 -0.02698 -1.75711 D14 2.71664 -0.00012 -0.02753 0.00149 -0.02604 2.69060 D15 0.38147 -0.00010 -0.02763 0.00101 -0.02662 0.35485 D16 0.86019 0.00010 0.00379 0.00073 0.00452 0.86471 D17 2.67528 0.00003 0.00285 -0.00017 0.00268 2.67795 D18 -1.29710 0.00006 0.00319 0.00059 0.00378 -1.29332 D19 -1.31257 0.00028 0.00703 0.00054 0.00757 -1.30500 D20 3.11505 0.00011 0.00602 0.00073 0.00676 3.12181 D21 0.92888 0.00015 0.00721 0.00049 0.00770 0.93659 D22 0.81024 -0.00014 -0.01009 0.00241 -0.00768 0.80256 D23 2.69031 0.00002 -0.00942 0.00268 -0.00675 2.68356 D24 -1.31140 0.00003 -0.00968 0.00286 -0.00681 -1.31820 D25 -1.88281 0.00008 0.00564 0.00813 0.01376 -1.86905 D26 2.51881 0.00038 0.00561 0.00821 0.01383 2.53264 D27 0.20993 0.00024 0.00492 0.00803 0.01295 0.22288 D28 1.77318 -0.00010 0.04850 -0.00385 0.04462 1.81781 D29 -0.35391 -0.00012 0.04861 -0.00285 0.04574 -0.30817 D30 -2.42743 -0.00018 0.04720 -0.00330 0.04393 -2.38350 D31 -2.36820 -0.00005 0.00127 -0.00255 -0.00130 -2.36949 D32 -0.40961 0.00000 0.00081 -0.00231 -0.00148 -0.41109 D33 1.77476 0.00007 0.00132 -0.00189 -0.00057 1.77419 D34 -2.62081 -0.00004 -0.00697 0.00308 -0.00387 -2.62468 D35 1.68926 0.00003 -0.00699 0.00371 -0.00330 1.68596 D36 -0.47335 -0.00001 -0.00761 0.00349 -0.00412 -0.47747 D37 -2.30607 -0.00005 -0.00476 -0.00075 -0.00552 -2.31158 D38 -0.08038 -0.00000 -0.00425 -0.00108 -0.00534 -0.08572 D39 1.96158 -0.00000 -0.00500 -0.00080 -0.00580 1.95578 D40 2.48705 -0.00011 0.00366 0.00093 0.00460 2.49165 D41 0.36381 -0.00001 0.00491 0.00080 0.00575 0.36956 D42 -1.68476 0.00002 0.00447 0.00163 0.00609 -1.67867 D43 1.15601 -0.00001 0.00065 0.00014 0.00080 1.15682 D44 -0.98373 -0.00002 0.00066 0.00034 0.00098 -0.98275 D45 -3.05906 -0.00003 0.00072 -0.00024 0.00047 -3.05859 D46 -1.86770 0.00001 0.00423 -0.00186 0.00238 -1.86532 D47 2.27574 -0.00000 0.00424 -0.00166 0.00257 2.27831 D48 0.20041 -0.00002 0.00430 -0.00225 0.00206 0.20247 D49 0.08938 0.00006 0.00331 -0.00074 0.00255 0.09193 D50 -3.06745 0.00004 0.00334 -0.00105 0.00228 -3.06517 D51 3.11193 0.00004 -0.00034 0.00127 0.00093 3.11286 D52 -0.04489 0.00002 -0.00030 0.00097 0.00066 -0.04423 D53 3.06501 -0.00001 -0.00212 0.00090 -0.00123 3.06378 D54 -0.08313 -0.00001 -0.00268 0.00134 -0.00135 -0.08447 D55 0.04317 -0.00000 0.00150 -0.00111 0.00039 0.04355 D56 -3.10497 -0.00001 0.00094 -0.00067 0.00027 -3.10470 D57 -3.12659 -0.00007 -0.00260 -0.00076 -0.00336 -3.12995 D58 0.03016 -0.00005 -0.00263 -0.00045 -0.00309 0.02708 D59 -0.01093 0.00000 0.00151 -0.00025 0.00125 -0.00968 D60 -3.13736 0.00002 0.00147 0.00005 0.00153 -3.13584 D61 3.13094 0.00006 0.00376 -0.00030 0.00346 3.13440 D62 -0.00913 0.00006 0.00397 -0.00001 0.00396 -0.00517 D63 0.01551 -0.00002 -0.00038 -0.00081 -0.00119 0.01432 D64 -3.12456 -0.00002 -0.00017 -0.00052 -0.00070 -3.12526 D65 1.14172 0.00009 0.00849 0.00711 0.01557 1.15729 D66 -3.08070 0.00011 0.00700 0.00751 0.01453 -3.06617 D67 -0.96696 0.00006 0.00770 0.00649 0.01419 -0.95277 D68 -3.01766 0.00001 0.00816 0.00539 0.01353 -3.00413 D69 -0.95689 0.00003 0.00667 0.00580 0.01249 -0.94440 D70 1.15686 -0.00002 0.00737 0.00478 0.01214 1.16900 D71 -0.89562 0.00008 0.00797 0.00621 0.01417 -0.88146 D72 1.16515 0.00010 0.00648 0.00662 0.01313 1.17827 D73 -3.00430 0.00005 0.00718 0.00560 0.01278 -2.99151 D74 1.79934 0.00008 0.00176 0.00096 0.00272 1.80207 D75 -0.23028 0.00001 0.00178 0.00086 0.00264 -0.22764 D76 -2.35199 -0.00003 0.00161 0.00043 0.00204 -2.34996 D77 -2.33056 0.00011 0.00176 0.00090 0.00266 -2.32790 D78 1.92301 0.00004 0.00177 0.00081 0.00258 1.92558 D79 -0.19871 -0.00000 0.00160 0.00038 0.00197 -0.19674 D80 -0.27403 0.00009 0.00215 0.00132 0.00347 -0.27057 D81 -2.30365 0.00002 0.00217 0.00122 0.00338 -2.30027 D82 1.85782 -0.00001 0.00199 0.00079 0.00278 1.86059 D83 -2.55919 0.00000 -0.00450 0.00068 -0.00383 -2.56302 D84 -0.48604 0.00003 -0.00359 -0.00015 -0.00375 -0.48979 D85 1.57241 0.00003 -0.00423 0.00060 -0.00363 1.56878 D86 1.63162 0.00003 -0.00330 0.00011 -0.00319 1.62843 D87 -2.57841 0.00006 -0.00240 -0.00072 -0.00311 -2.58152 D88 -0.51996 0.00006 -0.00303 0.00003 -0.00299 -0.52295 D89 -0.49671 -0.00002 -0.00403 0.00049 -0.00353 -0.50023 D90 1.57645 -0.00000 -0.00312 -0.00033 -0.00344 1.57300 D91 -2.64829 0.00000 -0.00376 0.00042 -0.00333 -2.65162 D92 0.46255 0.00010 0.00187 -0.00006 0.00181 0.46435 D93 -1.57573 0.00014 0.00190 0.00021 0.00212 -1.57361 D94 2.63789 0.00011 0.00268 -0.00031 0.00236 2.64025 D95 2.46240 -0.00007 0.00105 -0.00071 0.00035 2.46275 D96 0.42413 -0.00003 0.00108 -0.00044 0.00066 0.42479 D97 -1.64544 -0.00006 0.00186 -0.00096 0.00090 -1.64454 D98 -1.70710 -0.00001 0.00134 -0.00046 0.00089 -1.70621 D99 2.53781 0.00003 0.00137 -0.00018 0.00120 2.53901 D100 0.46824 0.00000 0.00216 -0.00071 0.00144 0.46969 D101 -3.13758 -0.00003 -0.00223 0.00027 -0.00196 -3.13954 D102 -0.00670 -0.00002 -0.00147 0.00029 -0.00118 -0.00788 D103 0.00236 -0.00004 -0.00246 -0.00004 -0.00249 -0.00013 D104 3.13325 -0.00002 -0.00170 -0.00002 -0.00172 3.13153 D105 -0.01990 0.00001 0.00004 0.00060 0.00064 -0.01926 D106 3.13274 -0.00001 -0.00074 0.00058 -0.00016 3.13258 D107 3.12870 0.00002 0.00064 0.00013 0.00077 3.12947 D108 -0.00184 -0.00000 -0.00014 0.00011 -0.00004 -0.00188 Item Value Threshold Converged? Maximum Force 0.000923 0.002500 YES RMS Force 0.000120 0.001667 YES Maximum Displacement 0.149918 0.010000 NO RMS Displacement 0.050076 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.882376 0.000000 3 P 2.762622 5.225685 0.000000 4 O 1.584703 1.697857 4.089339 0.000000 5 O 1.633989 3.744236 1.652859 2.565566 0.000000 6 O 4.013993 1.585073 6.534994 2.531737 4.973894 7 O 1.585539 4.051737 3.249768 2.482366 2.553590 8 O 3.160933 1.589575 5.589442 2.564064 4.398958 9 O 3.274646 5.316765 1.587120 4.606129 2.551983 10 O 4.066158 6.151910 1.590647 5.106850 2.554090 11 O 7.325133 6.429630 8.948480 6.039977 7.469902 12 O 6.529140 5.085651 8.013057 5.165878 6.451973 13 O 5.789984 4.285037 8.154084 4.305625 6.570275 14 O 1.498013 3.154577 3.138450 2.588463 2.557080 15 O 3.528000 1.472797 5.220728 2.614391 3.791692 16 O 3.097619 5.920804 1.487650 4.536395 2.555615 17 O 8.392140 6.181569 10.725732 6.817735 9.082206 18 O 11.459157 9.624623 14.050631 10.053656 12.513126 19 N 8.094009 6.535995 10.453971 6.642797 8.890507 20 N 9.755596 7.747379 12.262338 8.257036 10.666471 21 C 5.049957 2.643426 7.331447 3.483114 5.695177 22 C 6.979055 5.641739 9.184875 5.544578 7.625172 23 C 5.276263 3.563833 7.435097 3.728192 5.796702 24 C 7.381374 5.971622 9.302601 5.930823 7.724384 25 C 6.590288 4.850528 8.486371 5.082530 6.860553 26 C 8.647712 6.675718 11.064612 7.119655 9.451851 27 C 10.398933 8.631915 12.943966 8.979884 11.399717 28 C 8.737654 7.454921 11.126202 7.398222 9.636347 29 C 9.834641 8.426434 12.311281 8.499705 10.825119 30 H 2.126646 4.879797 2.767686 3.322629 2.595676 31 H 2.687991 2.146827 4.913186 2.631664 3.936602 32 H 4.576735 6.808879 2.140980 5.606723 3.115985 33 H 2.817811 4.703379 2.134689 4.135202 2.598552 34 H 7.089712 6.218738 8.511825 5.842688 7.045915 35 H 7.361028 5.769789 8.745727 6.005357 7.207706 36 H 10.282654 8.072988 12.798404 8.760557 11.185326 37 H 5.142435 2.679459 7.141979 3.665583 5.522783 38 H 5.969669 3.406467 8.343160 4.421195 6.722384 39 H 7.008872 6.108251 9.115265 5.712413 7.639505 40 H 4.529330 3.361697 6.514210 3.082616 4.899799 41 H 8.444677 6.879462 10.364155 6.968338 8.778142 42 H 7.246211 5.150604 9.214560 5.696294 7.571914 43 H 8.455207 7.527909 10.741325 7.224727 9.322622 44 H 10.443338 9.226323 12.907281 9.191786 11.478974 6 7 8 9 10 6 O 0.000000 7 O 4.774514 0.000000 8 O 2.451393 4.233497 0.000000 9 O 6.807515 4.157702 5.385233 0.000000 10 O 7.438435 4.575863 6.772702 2.469451 0.000000 11 O 5.499866 7.268339 7.741483 10.000553 9.192468 12 O 4.456227 7.040123 6.595862 8.783257 8.114798 13 O 2.918469 5.883135 5.208775 8.877043 8.887678 14 O 4.487046 2.649783 2.765136 2.901636 4.563678 15 O 2.624930 4.927056 2.659459 5.162724 5.831025 16 O 7.058415 2.829239 6.127032 2.657575 2.623786 17 O 4.697157 8.751147 7.031065 11.260416 11.328347 18 O 8.045903 11.379007 9.942905 14.633466 14.923088 19 N 5.042844 8.025867 7.309939 11.221727 11.154394 20 N 6.167124 9.858030 8.294160 12.834577 13.023219 21 C 1.451963 5.786450 3.799731 7.710708 7.997616 22 C 4.307345 6.920904 6.621097 10.035790 9.799364 23 C 2.447741 5.674198 4.814995 8.107162 8.007499 24 C 4.807929 7.492939 7.204083 10.180879 9.678691 25 C 3.818175 7.011547 6.193110 9.202902 8.832299 26 C 5.124350 8.798648 7.406198 11.682549 11.753514 27 C 7.053776 10.310142 9.057753 13.578665 13.779152 28 C 5.983067 8.447052 8.067481 11.953952 11.909172 29 C 6.902467 9.550474 8.889374 13.072675 13.154271 30 H 5.716092 0.989379 5.029770 3.811677 4.094413 31 H 3.297446 3.826477 0.986887 4.577595 6.186021 32 H 7.993148 4.787772 7.472618 3.270144 0.972426 33 H 6.204832 3.841913 4.560418 0.985397 3.308129 34 H 5.471163 7.170390 7.641128 9.550374 8.621218 35 H 5.149283 7.953408 7.277016 9.454085 8.746164 36 H 6.511744 10.508182 8.581036 13.278336 13.545799 37 H 2.090756 6.092679 4.013340 7.438185 7.643956 38 H 2.040907 6.674755 4.264163 8.643145 9.053216 39 H 4.896714 6.711247 7.049624 10.095617 9.735254 40 H 2.668250 4.858265 4.720764 7.314206 7.037279 41 H 5.647321 8.582657 8.085257 11.216279 10.698624 42 H 4.030699 7.797583 6.406340 9.794586 9.574715 43 H 6.167230 7.989498 8.157350 11.673484 11.519845 44 H 7.738346 10.022614 9.604751 13.707963 13.793233 11 12 13 14 15 11 O 0.000000 12 O 2.632316 0.000000 13 O 3.200193 3.548231 0.000000 14 O 8.610154 7.621033 6.740582 0.000000 15 O 6.757438 4.901538 5.112467 3.727227 0.000000 16 O 9.200846 8.673140 8.389161 3.567582 6.227489 17 O 4.349480 4.283277 3.011438 9.132379 6.624031 18 O 7.489692 8.541052 6.082165 12.093004 10.493267 19 N 3.587341 4.787276 2.354440 9.020439 7.317782 20 N 5.641307 6.337315 4.187055 10.450526 8.464706 21 C 4.574994 3.262904 2.406353 5.700201 3.061961 22 C 2.386404 3.619703 1.414895 8.037339 6.351978 23 C 3.107505 2.414683 1.428994 6.248392 4.052610 24 C 1.414615 2.466166 2.395211 8.510227 6.339788 25 C 2.426917 1.427625 2.377247 7.605562 4.996511 26 C 4.395817 4.978233 2.972280 9.431816 7.326749 27 C 6.301861 7.406684 4.916355 11.109287 9.495725 28 C 4.411036 6.018218 3.324151 9.665649 8.387432 29 C 5.673729 7.184880 4.471828 10.659037 9.390159 30 H 7.951191 7.738865 6.800238 2.988632 5.604882 31 H 8.330304 7.202825 5.953909 1.916256 3.005694 32 H 9.248461 8.389328 9.180155 5.230628 6.576197 33 H 9.858161 8.644505 8.437242 2.075515 4.693950 34 H 0.977124 1.971054 3.618585 8.383589 6.350719 35 H 3.179833 0.969300 4.299399 8.393199 5.418536 36 H 6.340330 6.728427 4.859702 10.889365 8.694297 37 H 4.921162 3.026383 3.350156 5.745172 2.525857 38 H 4.985683 3.835169 2.589941 6.488475 3.846830 39 H 2.337284 4.179214 2.065758 8.166161 6.905076 40 H 3.081793 2.443759 2.077473 5.666500 3.824660 41 H 2.078827 3.065646 3.238107 9.536345 7.179805 42 H 3.316649 2.090588 2.891802 8.116813 5.198913 43 H 4.222233 6.133782 3.452236 9.472348 8.513795 44 H 6.425686 8.124943 5.329926 11.267914 10.264550 16 17 18 19 20 16 O 0.000000 17 O 11.167115 0.000000 18 O 14.128525 4.569824 0.000000 19 N 10.596642 2.306994 4.061196 0.000000 20 N 12.496469 2.284377 2.286957 2.334356 0.000000 21 C 7.949854 3.613989 7.539639 4.344493 5.442977 22 C 9.358794 2.796309 5.527891 1.469711 3.693589 23 C 7.892775 3.356825 7.201600 3.470596 5.108768 24 C 9.641786 2.938514 6.420112 2.563610 4.404178 25 C 9.028802 2.942042 7.161004 3.459900 4.953317 26 C 11.350403 1.223615 3.591263 1.399378 1.378871 27 C 13.029534 3.619692 1.218518 2.845791 1.414540 28 C 11.097788 3.548931 3.576491 1.383208 2.675559 29 C 12.264742 4.070365 2.395997 2.408448 2.386040 30 H 1.984679 9.686288 12.315416 8.923460 10.807808 31 H 5.427704 7.951558 10.826748 8.117918 9.209170 32 H 2.656538 11.708623 15.215537 11.382004 13.352204 33 H 2.999202 10.781872 14.032044 10.773781 12.284307 34 H 8.882812 4.754663 8.285662 4.367329 6.321149 35 H 9.487247 4.426024 8.779907 5.247396 6.551093 36 H 13.116538 2.471647 2.482190 3.240828 1.014254 37 H 7.943224 4.215636 8.419047 5.218408 6.247803 38 H 8.940396 2.913056 6.767668 4.023763 4.681167 39 H 9.132903 3.842409 5.920788 2.053025 4.386366 40 H 6.941600 4.418086 8.105367 4.231480 6.085918 41 H 10.731063 2.718364 6.023849 2.635211 4.045477 42 H 9.838623 2.330881 6.832905 3.584265 4.555546 43 H 10.596800 4.384732 4.508686 2.081762 3.757306 44 H 12.750219 5.151896 2.704478 3.389436 3.376907 21 22 23 24 25 21 C 0.000000 22 C 3.574161 0.000000 23 C 1.516067 2.346532 0.000000 24 C 3.725265 1.546179 2.413736 0.000000 25 C 2.535895 2.435404 1.538123 1.549105 0.000000 26 C 4.267469 2.474343 3.786954 3.097499 3.585182 27 C 6.508334 4.312309 6.056295 5.245715 6.028778 28 C 5.510815 2.467999 4.619819 3.689019 4.754331 29 C 6.468796 3.731896 5.764746 4.862407 5.865102 30 H 6.696021 7.780234 6.549883 8.289864 7.825621 31 H 4.633649 7.351319 5.534401 7.919294 6.924398 32 H 8.509725 9.995668 8.360438 9.863268 9.140795 33 H 7.223774 9.666967 7.736398 9.918857 8.923878 34 H 4.491341 3.100732 3.120760 1.920792 2.309689 35 H 3.848631 4.246460 3.206390 2.925403 1.963679 36 H 5.736075 4.492775 5.612522 5.027513 5.376075 37 H 1.093987 4.372481 2.151997 4.177551 2.735757 38 H 1.091655 3.622214 2.148953 3.885776 2.840066 39 H 4.369261 1.094273 3.031419 2.144826 3.236722 40 H 2.156815 2.907817 1.099043 2.891274 2.156572 41 H 4.460465 2.203936 3.335327 1.096965 2.215132 42 H 2.609113 2.965616 2.182863 2.181511 1.090819 43 H 5.815183 2.580359 4.759903 3.836024 5.004867 44 H 7.414603 4.592846 6.676338 5.762111 6.840215 26 27 28 29 30 26 C 0.000000 27 C 2.518554 0.000000 28 C 2.418607 2.429812 0.000000 29 C 2.846834 1.455014 1.349366 0.000000 30 H 9.735106 11.239952 9.315568 10.434889 0.000000 31 H 8.301770 9.929293 8.826241 9.682866 4.495941 32 H 12.073378 14.052386 12.074035 13.344446 4.193878 33 H 11.185925 13.013961 11.489633 12.553203 3.665729 34 H 5.016916 7.103027 5.305310 6.564016 7.806928 35 H 5.248134 7.697662 6.522992 7.609888 8.639004 36 H 2.028961 2.072260 3.689683 3.306314 11.472617 37 H 5.050571 7.403669 6.456266 7.428421 6.929912 38 H 3.639102 5.819840 5.208278 5.990897 7.615228 39 H 3.338243 4.712961 2.462728 3.811893 7.509393 40 H 4.763446 6.932125 5.236732 6.471347 5.670931 41 H 2.881260 4.922568 3.728807 4.714170 9.385620 42 H 3.274064 5.789419 4.960212 5.893413 8.646076 43 H 3.359446 3.432214 1.084507 2.131369 8.801086 44 H 3.928373 2.187172 2.125622 1.081613 10.873167 31 32 33 34 35 31 H 0.000000 32 H 6.905146 0.000000 33 H 3.697556 4.100262 0.000000 34 H 8.188473 8.690088 9.471276 0.000000 35 H 7.910214 9.038624 9.336130 2.502925 0.000000 36 H 9.530573 13.927240 12.703759 6.935338 6.832468 37 H 4.768725 8.209004 7.019150 4.624849 3.463782 38 H 5.192283 9.584024 8.094733 5.028406 4.261088 39 H 7.686111 9.833558 9.772636 3.182495 4.880032 40 H 5.280219 7.335557 7.028290 2.933319 3.379061 41 H 8.849554 10.885864 10.949072 2.569839 3.207378 42 H 7.219554 9.954363 9.461417 3.239180 2.185820 43 H 8.829825 11.608713 11.255904 5.154133 6.734453 44 H 10.354431 13.939426 13.185610 7.354990 8.582819 36 37 38 39 40 36 H 0.000000 37 H 6.447428 0.000000 38 H 4.849121 1.793323 0.000000 39 H 5.284371 5.167816 4.560066 0.000000 40 H 6.652969 2.537282 3.057306 3.255641 0.000000 41 H 4.584536 4.857192 4.410415 2.818141 3.935792 42 H 4.788843 2.714214 2.536702 3.939687 3.032454 43 H 4.770917 6.761467 5.701516 2.100943 5.163547 44 H 4.219700 8.402756 6.976227 4.473092 7.301316 41 42 43 44 41 H 0.000000 42 H 2.394725 0.000000 43 H 4.055100 5.423188 0.000000 44 H 5.636180 6.933821 2.488194 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.458775 -0.719224 0.632528 2 15 0 -1.413564 -1.262349 -1.324568 3 15 0 -5.878585 0.613655 0.638078 4 8 0 -1.985830 -0.510943 0.086325 5 8 0 -4.293683 0.606688 0.169058 6 8 0 0.145924 -1.281154 -1.041546 7 8 0 -3.284811 -0.565600 2.200988 8 8 0 -1.787901 -2.787270 -1.077111 9 8 0 -6.571204 -0.425020 -0.341912 10 8 0 -6.431707 2.001835 0.092945 11 8 0 2.649691 3.323567 0.624657 12 8 0 1.432194 2.937800 -1.677076 13 8 0 2.258245 0.157848 0.367296 14 8 0 -4.140612 -1.945044 0.106689 15 8 0 -1.895185 -0.559755 -2.526039 16 8 0 -5.945003 0.393195 2.107802 17 8 0 4.617891 0.079969 -1.502134 18 8 0 7.927676 -1.984347 0.878457 19 7 0 4.569451 0.297869 0.794036 20 7 0 6.253399 -0.924798 -0.263614 21 6 0 1.026898 -0.299712 -1.648878 22 6 0 3.295842 1.030971 0.770998 23 6 0 1.443867 0.755577 -0.643413 24 6 0 3.240230 2.284617 -0.132300 25 6 0 2.291593 1.867791 -1.283852 26 6 0 5.108377 -0.170521 -0.409471 27 6 0 6.919704 -1.301325 0.926003 28 6 0 5.143759 -0.042466 2.005484 29 6 0 6.262714 -0.788092 2.118488 30 1 0 -4.149464 -0.295285 2.598704 31 1 0 -2.731099 -2.874124 -0.800019 32 1 0 -6.570744 2.631397 0.820909 33 1 0 -6.025970 -1.243464 -0.404170 34 1 0 2.009824 3.751417 0.022754 35 1 0 1.823687 3.380300 -2.445496 36 1 0 6.657060 -1.266054 -1.129243 37 1 0 0.522618 0.170591 -2.498186 38 1 0 1.902532 -0.855579 -1.989445 39 1 0 3.131176 1.362058 1.800901 40 1 0 0.555632 1.212407 -0.184892 41 1 0 4.235625 2.574167 -0.491020 42 1 0 2.867584 1.486287 -2.127995 43 1 0 4.623915 0.345692 2.874535 44 1 0 6.688163 -1.027726 3.083606 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2986930 0.0518125 0.0504181 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3698.8146701768 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17436099 A.U. after 10 cycles Convg = 0.8246D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000441988 RMS 0.000077386 Step number 59 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.14D+00 RLast= 1.07D-01 DXMaxT set to 2.24D-01 Eigenvalues --- 0.00140 0.00191 0.00329 0.00413 0.00509 Eigenvalues --- 0.00530 0.00870 0.00937 0.01116 0.01281 Eigenvalues --- 0.01791 0.02170 0.02395 0.02599 0.02619 Eigenvalues --- 0.02670 0.02756 0.02975 0.03039 0.03357 Eigenvalues --- 0.03544 0.03877 0.04316 0.04554 0.04774 Eigenvalues --- 0.05022 0.05261 0.05326 0.05537 0.05651 Eigenvalues --- 0.05745 0.05827 0.06153 0.06569 0.06768 Eigenvalues --- 0.07404 0.07820 0.08271 0.08658 0.10804 Eigenvalues --- 0.11914 0.13376 0.14085 0.14556 0.14641 Eigenvalues --- 0.15130 0.15270 0.15427 0.15600 0.15804 Eigenvalues --- 0.15970 0.15980 0.16027 0.16098 0.16194 Eigenvalues --- 0.16478 0.16704 0.17130 0.17535 0.17732 Eigenvalues --- 0.18130 0.18474 0.18664 0.20540 0.20897 Eigenvalues --- 0.21681 0.21846 0.21972 0.22392 0.22444 Eigenvalues --- 0.23373 0.23561 0.23686 0.24441 0.24816 Eigenvalues --- 0.25065 0.25285 0.26098 0.27647 0.28454 Eigenvalues --- 0.31035 0.33154 0.33757 0.33915 0.33987 Eigenvalues --- 0.34309 0.34480 0.35201 0.36669 0.37119 Eigenvalues --- 0.38714 0.40412 0.42896 0.43859 0.45563 Eigenvalues --- 0.47400 0.48492 0.49274 0.50633 0.51317 Eigenvalues --- 0.51630 0.51978 0.52319 0.54577 0.56353 Eigenvalues --- 0.61008 0.61140 0.62371 0.64529 0.74023 Eigenvalues --- 0.75857 0.77411 0.78163 0.82110 0.88230 Eigenvalues --- 0.91938 0.94038 0.95315 0.96879 0.97670 Eigenvalues --- 0.98706 0.99456 0.99849 1.00349 1.02125 Eigenvalues --- 1.056341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.40945 -0.00727 -0.45718 -0.06674 0.06496 DIIS coeff's: 0.40425 -0.44271 0.24211 0.06455 -1.54083 DIIS coeff's: 1.32940 Cosine: 0.625 > 0.500 Length: 0.822 GDIIS step was calculated using 11 of the last 59 vectors. Iteration 1 RMS(Cart)= 0.03435364 RMS(Int)= 0.00011223 Iteration 2 RMS(Cart)= 0.00071535 RMS(Int)= 0.00001161 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00001161 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99465 0.00009 -0.00069 0.00021 -0.00048 2.99417 R2 3.08779 0.00011 -0.00020 -0.00012 -0.00032 3.08747 R3 2.99623 -0.00023 -0.00008 0.00002 -0.00005 2.99618 R4 2.83083 0.00008 0.00035 0.00007 0.00043 2.83126 R5 3.20848 -0.00005 0.00115 -0.00039 0.00076 3.20924 R6 2.99535 -0.00017 -0.00022 0.00019 -0.00002 2.99533 R7 3.00386 -0.00013 -0.00048 0.00011 -0.00037 3.00349 R8 2.78318 0.00006 -0.00010 0.00004 -0.00006 2.78312 R9 3.12345 0.00005 0.00040 0.00068 0.00108 3.12453 R10 2.99922 -0.00023 -0.00003 -0.00016 -0.00019 2.99904 R11 3.00589 -0.00017 -0.00016 -0.00007 -0.00023 3.00566 R12 2.81125 0.00010 0.00012 -0.00002 0.00010 2.81135 R13 2.74381 0.00006 -0.00008 -0.00004 -0.00012 2.74369 R14 1.86966 0.00021 0.00016 0.00010 0.00026 1.86992 R15 1.86495 0.00017 -0.00017 0.00012 -0.00006 1.86489 R16 1.86213 -0.00009 0.00055 -0.00009 0.00046 1.86259 R17 1.83762 -0.00001 -0.00007 0.00000 -0.00007 1.83755 R18 2.67324 0.00001 -0.00009 0.00014 0.00005 2.67329 R19 1.84650 -0.00004 0.00002 -0.00002 0.00000 1.84650 R20 2.69782 0.00008 -0.00004 0.00029 0.00026 2.69808 R21 1.83171 -0.00001 0.00002 -0.00004 -0.00002 1.83169 R22 2.67376 0.00009 0.00007 0.00014 0.00021 2.67398 R23 2.70041 0.00006 -0.00037 0.00036 -0.00001 2.70040 R24 2.31230 0.00002 -0.00003 0.00008 0.00006 2.31235 R25 2.30267 0.00001 0.00000 0.00002 0.00002 2.30269 R26 2.77735 0.00002 -0.00025 0.00022 -0.00003 2.77732 R27 2.64444 -0.00003 0.00007 -0.00025 -0.00018 2.64426 R28 2.61388 0.00000 0.00003 -0.00001 0.00002 2.61390 R29 2.60569 -0.00002 -0.00008 -0.00003 -0.00011 2.60558 R30 2.67309 -0.00000 -0.00010 0.00006 -0.00004 2.67306 R31 1.91666 -0.00000 -0.00005 0.00001 -0.00003 1.91663 R32 2.86495 -0.00000 0.00010 0.00058 0.00068 2.86563 R33 2.06734 -0.00003 -0.00003 0.00006 0.00003 2.06736 R34 2.06293 0.00002 -0.00015 -0.00011 -0.00026 2.06267 R35 2.92185 -0.00000 -0.00025 -0.00018 -0.00044 2.92142 R36 2.06788 -0.00001 -0.00009 -0.00005 -0.00014 2.06774 R37 2.90663 0.00003 0.00045 0.00030 0.00075 2.90738 R38 2.07689 0.00003 -0.00003 -0.00001 -0.00004 2.07685 R39 2.92738 -0.00004 -0.00009 -0.00033 -0.00043 2.92695 R40 2.07296 -0.00000 0.00005 0.00001 0.00006 2.07302 R41 2.06135 -0.00007 -0.00003 -0.00013 -0.00016 2.06119 R42 2.74958 -0.00003 -0.00004 -0.00007 -0.00010 2.74948 R43 2.54993 0.00001 -0.00001 0.00007 0.00006 2.54999 R44 2.04942 -0.00001 -0.00004 0.00000 -0.00004 2.04938 R45 2.04395 -0.00000 -0.00005 0.00002 -0.00002 2.04393 A1 1.84472 0.00002 0.00059 -0.00006 0.00053 1.84525 A2 1.79902 0.00007 0.00084 0.00007 0.00090 1.79992 A3 1.99284 0.00002 -0.00047 -0.00024 -0.00071 1.99213 A4 1.83178 -0.00006 0.00007 -0.00006 0.00000 1.83178 A5 1.90909 -0.00005 0.00017 -0.00010 0.00007 1.90916 A6 2.06743 0.00000 -0.00099 0.00038 -0.00061 2.06682 A7 1.76042 -0.00012 0.00067 0.00004 0.00071 1.76113 A8 1.78833 0.00009 0.00027 0.00009 0.00036 1.78869 A9 1.93537 -0.00002 -0.00027 0.00005 -0.00021 1.93516 A10 1.76452 -0.00009 -0.00084 -0.00038 -0.00122 1.76331 A11 2.06355 0.00010 0.00006 0.00042 0.00048 2.06403 A12 2.10323 0.00001 0.00021 -0.00023 -0.00001 2.10322 A13 1.81366 -0.00008 -0.00024 -0.00014 -0.00037 1.81329 A14 1.81302 0.00009 0.00003 0.00035 0.00038 1.81341 A15 1.89920 -0.00005 -0.00007 -0.00062 -0.00068 1.89851 A16 1.78010 0.00004 0.00075 -0.00056 0.00020 1.78029 A17 2.08697 0.00003 0.00054 0.00053 0.00107 2.08804 A18 2.04024 -0.00003 -0.00100 0.00039 -0.00061 2.03963 A19 2.14306 0.00025 -0.00029 -0.00051 -0.00080 2.14225 A20 1.99642 -0.00025 -0.00125 -0.00086 -0.00210 1.99432 A21 2.11093 0.00044 0.00050 -0.00122 -0.00072 2.11021 A22 1.90524 -0.00009 -0.00023 -0.00053 -0.00076 1.90448 A23 1.93179 0.00003 0.00048 -0.00033 0.00015 1.93195 A24 1.91889 -0.00020 -0.00111 -0.00136 -0.00247 1.91642 A25 1.93710 0.00002 -0.00037 0.00021 -0.00016 1.93694 A26 1.83935 -0.00008 0.00056 -0.00047 0.00009 1.83944 A27 1.89376 -0.00001 0.00025 -0.00012 0.00013 1.89390 A28 1.94079 -0.00003 0.00020 0.00007 0.00034 1.94113 A29 2.07969 0.00002 -0.00028 -0.00001 -0.00021 2.07948 A30 2.09008 0.00001 0.00007 0.00021 0.00035 2.09043 A31 2.10712 -0.00002 0.00004 -0.00005 0.00004 2.10716 A32 2.24686 0.00000 0.00000 -0.00004 -0.00002 2.24684 A33 2.00895 0.00000 -0.00001 0.00010 0.00011 2.00905 A34 2.02721 -0.00001 -0.00001 -0.00004 -0.00003 2.02717 A35 1.93903 -0.00003 0.00190 0.00058 0.00248 1.94151 A36 1.91307 0.00008 -0.00025 -0.00050 -0.00073 1.91235 A37 1.84729 -0.00005 -0.00217 -0.00020 -0.00237 1.84493 A38 1.92028 -0.00007 0.00044 -0.00020 0.00024 1.92053 A39 1.91849 0.00007 -0.00075 0.00025 -0.00051 1.91798 A40 1.92458 0.00001 0.00073 0.00007 0.00081 1.92538 A41 1.90938 -0.00007 0.00037 -0.00056 -0.00019 1.90919 A42 1.88312 0.00002 -0.00004 0.00032 0.00031 1.88343 A43 1.92293 0.00002 -0.00050 -0.00008 -0.00058 1.92234 A44 2.03170 0.00006 -0.00012 0.00025 0.00012 2.03182 A45 1.84063 -0.00001 0.00015 0.00000 0.00016 1.84078 A46 1.87456 -0.00002 0.00008 0.00005 0.00013 1.87469 A47 1.91204 0.00008 -0.00039 0.00048 0.00006 1.91211 A48 1.85758 -0.00002 0.00060 0.00016 0.00080 1.85838 A49 1.91704 -0.00003 -0.00026 -0.00046 -0.00073 1.91631 A50 1.95926 -0.00006 -0.00061 0.00003 -0.00059 1.95867 A51 1.92169 -0.00004 0.00109 -0.00027 0.00083 1.92252 A52 1.89502 0.00007 -0.00046 0.00006 -0.00040 1.89462 A53 1.87328 0.00001 -0.00087 0.00012 -0.00074 1.87253 A54 1.91745 -0.00003 0.00004 0.00005 0.00009 1.91754 A55 1.93899 -0.00001 0.00013 -0.00021 -0.00008 1.93890 A56 1.81125 0.00000 0.00066 -0.00007 0.00060 1.81185 A57 1.95241 0.00001 0.00002 -0.00011 -0.00010 1.95232 A58 1.96450 0.00002 0.00001 0.00023 0.00023 1.96473 A59 1.90168 -0.00001 -0.00029 -0.00013 -0.00044 1.90124 A60 1.95165 0.00000 0.00028 -0.00020 0.00007 1.95172 A61 1.94641 0.00001 -0.00028 -0.00019 -0.00046 1.94595 A62 1.79523 0.00004 0.00006 0.00051 0.00061 1.79584 A63 1.93943 -0.00004 -0.00003 0.00012 0.00009 1.93952 A64 1.92411 -0.00001 0.00028 -0.00006 0.00021 1.92432 A65 2.14730 0.00001 -0.00001 -0.00016 -0.00016 2.14713 A66 2.14042 -0.00003 0.00007 0.00000 0.00007 2.14049 A67 1.99536 0.00002 -0.00006 0.00015 0.00009 1.99545 A68 2.10138 0.00000 -0.00002 0.00003 0.00001 2.10139 A69 2.21832 0.00000 -0.00005 0.00004 -0.00002 2.21830 A70 1.96348 -0.00001 0.00006 -0.00006 0.00001 1.96349 A71 2.15749 0.00001 -0.00007 -0.00000 -0.00008 2.15741 A72 1.99846 0.00000 0.00005 0.00001 0.00007 1.99853 A73 2.12722 -0.00001 0.00002 -0.00001 0.00002 2.12724 A74 2.09522 -0.00000 -0.00001 0.00004 0.00003 2.09524 A75 2.06637 0.00001 0.00003 0.00002 0.00006 2.06643 A76 2.12155 -0.00001 -0.00002 -0.00006 -0.00008 2.12147 D1 -1.75614 -0.00009 0.00167 0.00395 0.00562 -1.75052 D2 2.60889 -0.00005 0.00108 0.00401 0.00509 2.61397 D3 0.34295 -0.00012 0.00201 0.00364 0.00565 0.34860 D4 -3.13875 0.00004 -0.00433 -0.00308 -0.00741 3.13702 D5 -1.24403 0.00011 -0.00316 -0.00306 -0.00621 -1.25024 D6 0.99138 0.00004 -0.00422 -0.00270 -0.00692 0.98447 D7 2.72305 0.00001 -0.00033 0.00433 0.00400 2.72706 D8 0.79524 -0.00002 -0.00130 0.00440 0.00309 0.79833 D9 -1.34059 0.00010 -0.00093 0.00433 0.00340 -1.33719 D10 -2.70826 0.00005 0.00018 -0.00239 -0.00221 -2.71047 D11 -0.89181 -0.00006 -0.00045 -0.00276 -0.00321 -0.89502 D12 1.37454 0.00001 -0.00017 -0.00294 -0.00311 1.37143 D13 -1.75711 -0.00009 0.02037 -0.00009 0.02028 -1.73683 D14 2.69060 -0.00013 0.02013 -0.00010 0.02003 2.71062 D15 0.35485 -0.00014 0.02057 0.00023 0.02080 0.37566 D16 0.86471 0.00010 -0.00081 0.00051 -0.00031 0.86440 D17 2.67795 -0.00003 -0.00027 0.00047 0.00020 2.67815 D18 -1.29332 0.00003 -0.00083 0.00051 -0.00032 -1.29364 D19 -1.30500 0.00011 0.00269 0.00094 0.00363 -1.30137 D20 3.12181 0.00007 0.00194 0.00147 0.00341 3.12522 D21 0.93659 0.00007 0.00315 0.00114 0.00428 0.94087 D22 0.80256 -0.00003 -0.00396 0.00312 -0.00084 0.80172 D23 2.68356 0.00005 -0.00374 0.00327 -0.00048 2.68308 D24 -1.31820 0.00007 -0.00402 0.00370 -0.00032 -1.31852 D25 -1.86905 0.00019 -0.00006 0.00991 0.00985 -1.85920 D26 2.53264 0.00023 -0.00006 0.01013 0.01007 2.54271 D27 0.22288 0.00017 -0.00070 0.00961 0.00891 0.23180 D28 1.81781 -0.00029 -0.03865 -0.00448 -0.04314 1.77466 D29 -0.30817 -0.00024 -0.04031 -0.00428 -0.04460 -0.35276 D30 -2.38350 -0.00026 -0.03987 -0.00399 -0.04384 -2.42734 D31 -2.36949 -0.00000 0.00029 0.00077 0.00105 -2.36844 D32 -0.41109 -0.00001 0.00063 0.00077 0.00141 -0.40968 D33 1.77419 -0.00001 0.00076 0.00095 0.00171 1.77590 D34 -2.62468 0.00004 -0.00011 0.00170 0.00160 -2.62308 D35 1.68596 -0.00001 -0.00017 0.00127 0.00108 1.68704 D36 -0.47747 -0.00001 -0.00054 0.00164 0.00110 -0.47637 D37 -2.31158 -0.00006 0.00063 0.00242 0.00304 -2.30854 D38 -0.08572 -0.00002 0.00071 0.00258 0.00328 -0.08244 D39 1.95578 -0.00002 0.00051 0.00279 0.00330 1.95908 D40 2.49165 -0.00006 -0.00293 -0.00261 -0.00553 2.48611 D41 0.36956 -0.00002 -0.00234 -0.00301 -0.00534 0.36422 D42 -1.67867 -0.00008 -0.00200 -0.00293 -0.00493 -1.68359 D43 1.15682 -0.00001 -0.00204 0.00010 -0.00193 1.15488 D44 -0.98275 -0.00002 -0.00221 -0.00006 -0.00228 -0.98503 D45 -3.05859 -0.00002 -0.00235 -0.00027 -0.00263 -3.06122 D46 -1.86532 -0.00001 -0.00227 -0.00141 -0.00366 -1.86898 D47 2.27831 -0.00002 -0.00244 -0.00156 -0.00400 2.27430 D48 0.20247 -0.00002 -0.00258 -0.00178 -0.00435 0.19811 D49 0.09193 0.00002 0.00037 0.00003 0.00039 0.09232 D50 -3.06517 0.00002 0.00044 -0.00023 0.00020 -3.06497 D51 3.11286 0.00002 0.00058 0.00156 0.00215 3.11501 D52 -0.04423 0.00002 0.00065 0.00131 0.00196 -0.04227 D53 3.06378 -0.00000 0.00014 0.00072 0.00085 3.06463 D54 -0.08447 -0.00001 0.00026 0.00070 0.00095 -0.08352 D55 0.04355 0.00000 -0.00007 -0.00082 -0.00088 0.04267 D56 -3.10470 -0.00001 0.00005 -0.00084 -0.00078 -3.10548 D57 -3.12995 -0.00004 -0.00170 -0.00128 -0.00299 -3.13294 D58 0.02708 -0.00004 -0.00178 -0.00102 -0.00280 0.02427 D59 -0.00968 0.00002 0.00060 0.00004 0.00063 -0.00904 D60 -3.13584 0.00001 0.00053 0.00030 0.00082 -3.13501 D61 3.13440 0.00005 0.00163 0.00115 0.00279 3.13719 D62 -0.00517 0.00003 0.00203 0.00016 0.00219 -0.00299 D63 0.01432 -0.00000 -0.00069 -0.00018 -0.00087 0.01345 D64 -3.12526 -0.00002 -0.00030 -0.00118 -0.00147 -3.12673 D65 1.15729 -0.00004 0.00417 -0.00155 0.00260 1.15990 D66 -3.06617 -0.00004 0.00428 -0.00102 0.00327 -3.06289 D67 -0.95277 -0.00003 0.00405 -0.00111 0.00294 -0.94982 D68 -3.00413 0.00000 0.00545 -0.00193 0.00350 -3.00063 D69 -0.94440 -0.00001 0.00556 -0.00140 0.00417 -0.94023 D70 1.16900 0.00001 0.00534 -0.00149 0.00384 1.17284 D71 -0.88146 0.00001 0.00615 -0.00181 0.00433 -0.87712 D72 1.17827 0.00000 0.00626 -0.00127 0.00500 1.18328 D73 -2.99151 0.00002 0.00604 -0.00137 0.00467 -2.98684 D74 1.80207 0.00001 0.00114 -0.00110 0.00004 1.80211 D75 -0.22764 0.00004 0.00115 -0.00117 -0.00003 -0.22766 D76 -2.34996 0.00000 0.00073 -0.00135 -0.00062 -2.35058 D77 -2.32790 -0.00003 0.00152 -0.00140 0.00012 -2.32778 D78 1.92558 0.00000 0.00153 -0.00147 0.00005 1.92564 D79 -0.19674 -0.00003 0.00111 -0.00165 -0.00054 -0.19728 D80 -0.27057 -0.00002 0.00170 -0.00121 0.00049 -0.27007 D81 -2.30027 0.00001 0.00171 -0.00128 0.00042 -2.29985 D82 1.86059 -0.00002 0.00129 -0.00145 -0.00017 1.86042 D83 -2.56302 -0.00000 0.00280 0.00201 0.00481 -2.55821 D84 -0.48979 0.00002 0.00302 0.00199 0.00501 -0.48478 D85 1.56878 0.00002 0.00337 0.00226 0.00563 1.57441 D86 1.62843 -0.00005 0.00325 0.00131 0.00456 1.63299 D87 -2.58152 -0.00003 0.00347 0.00129 0.00476 -2.57676 D88 -0.52295 -0.00003 0.00382 0.00155 0.00538 -0.51758 D89 -0.50023 -0.00001 0.00258 0.00159 0.00418 -0.49605 D90 1.57300 0.00002 0.00280 0.00157 0.00437 1.57738 D91 -2.65162 0.00002 0.00315 0.00183 0.00500 -2.64662 D92 0.46435 -0.00001 -0.00205 -0.00057 -0.00262 0.46174 D93 -1.57361 -0.00002 -0.00188 -0.00061 -0.00248 -1.57609 D94 2.64025 -0.00000 -0.00201 -0.00100 -0.00301 2.63724 D95 2.46275 -0.00002 -0.00269 -0.00044 -0.00313 2.45962 D96 0.42479 -0.00003 -0.00252 -0.00048 -0.00299 0.42180 D97 -1.64454 -0.00001 -0.00265 -0.00087 -0.00352 -1.64806 D98 -1.70621 0.00000 -0.00225 -0.00049 -0.00274 -1.70895 D99 2.53901 -0.00001 -0.00208 -0.00053 -0.00260 2.53641 D100 0.46969 0.00001 -0.00221 -0.00092 -0.00313 0.46655 D101 -3.13954 -0.00002 -0.00077 -0.00061 -0.00138 -3.14093 D102 -0.00788 -0.00001 -0.00074 -0.00034 -0.00109 -0.00896 D103 -0.00013 -0.00001 -0.00120 0.00046 -0.00073 -0.00087 D104 3.13153 0.00000 -0.00117 0.00074 -0.00044 3.13110 D105 -0.01926 -0.00001 0.00038 -0.00015 0.00023 -0.01903 D106 3.13258 -0.00002 0.00035 -0.00043 -0.00008 3.13250 D107 3.12947 0.00000 0.00025 -0.00012 0.00012 3.12959 D108 -0.00188 -0.00001 0.00022 -0.00041 -0.00019 -0.00206 Item Value Threshold Converged? Maximum Force 0.000442 0.002500 YES RMS Force 0.000077 0.001667 YES Maximum Displacement 0.143809 0.010000 NO RMS Displacement 0.034520 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.881882 0.000000 3 P 2.761085 5.219168 0.000000 4 O 1.584449 1.698257 4.088844 0.000000 5 O 1.633819 3.740902 1.653429 2.565740 0.000000 6 O 4.014855 1.585062 6.532434 2.532788 4.972902 7 O 1.585512 4.053774 3.251951 2.483037 2.553437 8 O 3.162280 1.589376 5.582727 2.564597 4.397179 9 O 3.269955 5.301833 1.587021 4.599365 2.551989 10 O 4.065555 6.145939 1.590525 5.108330 2.554829 11 O 7.251657 6.402966 8.850045 5.983878 7.375108 12 O 6.481381 5.063067 7.948414 5.129066 6.388633 13 O 5.732192 4.266057 8.087461 4.252844 6.503353 14 O 1.498238 3.153784 3.132383 2.587842 2.557178 15 O 3.525617 1.472764 5.209317 2.614518 3.784754 16 O 3.097051 5.918290 1.487703 4.538035 2.555510 17 O 8.349227 6.170718 10.675554 6.776119 9.031695 18 O 11.411645 9.621451 13.991910 10.009765 12.455805 19 N 8.032690 6.520729 10.379261 6.589075 8.817414 20 N 9.707419 7.739293 12.205051 8.211541 10.609751 21 C 5.039119 2.642824 7.317475 3.471741 5.681241 22 C 6.912768 5.621335 9.103849 5.487880 7.545416 23 C 5.230305 3.542912 7.381106 3.685881 5.741543 24 C 7.318588 5.950130 9.222105 5.878882 7.645433 25 C 6.543420 4.832624 8.426531 5.042529 6.800828 26 C 8.597330 6.664409 11.004684 7.072681 9.392369 27 C 10.347185 8.625470 12.880363 8.932949 11.337765 28 C 8.672826 7.441942 11.044921 7.343750 9.558285 29 C 9.774657 8.417293 12.235692 8.448438 10.752700 30 H 2.126193 4.880701 2.771127 3.323628 2.596196 31 H 2.689525 2.146732 4.906013 2.632171 3.935458 32 H 4.573346 6.800911 2.140734 5.605218 3.112173 33 H 2.809344 4.684648 2.133069 4.123298 2.595917 34 H 7.020208 6.190979 8.416431 5.791072 6.954077 35 H 7.318939 5.750579 8.686927 5.973319 7.151076 36 H 10.241521 8.067827 12.750410 8.719827 11.137113 37 H 5.148916 2.685313 7.146343 3.672275 5.528368 38 H 5.962540 3.416812 8.334866 4.411046 6.713489 39 H 6.931354 6.083990 9.018782 5.649615 7.546050 40 H 4.470292 3.327655 6.445769 3.030192 4.828800 41 H 8.384655 6.860830 10.286094 6.918592 8.702252 42 H 7.211422 5.141045 9.169227 5.665265 7.526615 43 H 8.383971 7.513017 10.650053 7.167785 9.236094 44 H 10.381523 9.218145 12.827557 9.140459 11.403587 6 7 8 9 10 6 O 0.000000 7 O 4.779269 0.000000 8 O 2.450005 4.238282 0.000000 9 O 6.795103 4.157669 5.369009 0.000000 10 O 7.437129 4.578541 6.765814 2.469477 0.000000 11 O 5.505913 7.190306 7.724212 9.906757 9.086310 12 O 4.457726 6.995346 6.579004 8.715995 8.045409 13 O 2.922832 5.817910 5.201921 8.813274 8.820198 14 O 4.486225 2.649470 2.765065 2.891616 4.558500 15 O 2.625269 4.925999 2.659248 5.144058 5.818981 16 O 7.060749 2.832919 6.124803 2.658359 2.623234 17 O 4.686832 8.695260 7.033677 11.216756 11.276484 18 O 8.043198 11.309257 9.959275 14.588335 14.860575 19 N 5.043217 7.949147 7.309808 11.155368 11.076368 20 N 6.159973 9.791317 8.302869 12.787725 12.963375 21 C 1.451898 5.774668 3.802568 7.691969 7.984605 22 C 4.311141 6.843739 6.613742 9.960785 9.714968 23 C 2.450069 5.628813 4.803314 8.051177 7.952893 24 C 4.810661 7.423186 7.193887 10.105061 9.592967 25 C 3.819639 6.962290 6.184417 9.143741 8.769057 26 C 5.118199 8.732729 7.410148 11.630957 11.691148 27 C 7.051506 10.237572 9.069751 13.527249 13.711944 28 C 5.987896 8.363569 8.070987 11.883033 11.823638 29 C 6.905548 9.469708 8.898298 13.009008 13.074280 30 H 5.720429 0.989517 5.032541 3.813916 4.098081 31 H 3.296354 3.830399 0.986857 4.561748 6.178739 32 H 7.990121 4.787827 7.465005 3.272511 0.972387 33 H 6.187477 3.837974 4.540758 0.985641 3.307266 34 H 5.476618 7.100707 7.620866 9.457197 8.517380 35 H 5.149211 7.912742 7.263101 9.392973 8.682105 36 H 6.501688 10.448316 8.592569 13.241095 13.495747 37 H 2.090190 6.099735 4.016357 7.434423 7.649888 38 H 2.038983 6.659490 4.280395 8.635226 9.046020 39 H 4.903126 6.621360 7.037724 10.006200 9.634680 40 H 2.670702 4.808263 4.694998 7.240515 6.968733 41 H 5.648177 8.513167 8.078650 11.144395 10.614685 42 H 4.030423 7.757662 6.406547 9.751005 9.526254 43 H 6.176451 7.899525 8.158115 11.592575 11.423648 44 H 7.743924 9.938719 9.615265 13.641143 13.708366 11 12 13 14 15 11 O 0.000000 12 O 2.631582 0.000000 13 O 3.199797 3.547499 0.000000 14 O 8.547941 7.578529 6.696622 0.000000 15 O 6.721713 4.869828 5.093886 3.726200 0.000000 16 O 9.104016 8.614403 8.322247 3.561893 6.219790 17 O 4.350754 4.285396 3.009088 9.106524 6.621495 18 O 7.488203 8.541620 6.082972 12.068936 10.498788 19 N 3.586663 4.787324 2.354357 8.977303 7.305008 20 N 5.641558 6.338660 4.185938 10.423116 8.465441 21 C 4.577177 3.265332 2.406702 5.694296 3.065540 22 C 2.385583 3.618885 1.415008 7.986745 6.330158 23 C 3.109866 2.414745 1.428990 6.210937 4.029363 24 C 1.414644 2.466141 2.395379 8.460833 6.314457 25 C 2.426827 1.427760 2.378277 7.568774 4.975344 26 C 4.396316 4.979576 2.970899 9.400175 7.322276 27 C 6.300625 7.407166 4.916857 11.079584 9.496492 28 C 4.408615 6.017496 3.325977 9.620216 8.375722 29 C 5.671418 7.184475 4.473498 10.620081 9.384545 30 H 7.864923 7.689742 6.732804 2.986363 5.602356 31 H 8.299184 7.177670 5.935992 1.916437 3.005704 32 H 9.131129 8.314098 9.104569 5.224158 6.561692 33 H 9.768622 8.578356 8.373782 2.062539 4.673705 34 H 0.977126 1.970064 3.617768 8.322421 6.311621 35 H 3.178955 0.969287 4.299767 8.356463 5.391937 36 H 6.340935 6.730338 4.858394 10.869508 8.700428 37 H 4.923917 3.029309 3.350372 5.751881 2.536122 38 H 4.985594 3.840464 2.588038 6.492135 3.868653 39 H 2.336174 4.177554 2.065389 8.104157 6.876572 40 H 3.087322 2.442110 2.076936 5.612715 3.781747 41 H 2.078818 3.066978 3.238418 9.491000 7.159400 42 H 3.316000 2.090323 2.895569 8.093574 5.190407 43 H 4.218758 6.132305 3.455088 9.419480 8.497059 44 H 6.422591 8.124090 5.332246 11.227413 10.258862 16 17 18 19 20 16 O 0.000000 17 O 11.113097 0.000000 18 O 14.060485 4.569866 0.000000 19 N 10.517141 2.306831 4.061140 0.000000 20 N 12.432183 2.284397 2.286956 2.334294 0.000000 21 C 7.938296 3.601876 7.533083 4.340132 5.433358 22 C 9.275754 2.795800 5.527912 1.469693 3.693395 23 C 7.842520 3.351553 7.200059 3.469537 5.105344 24 C 9.561485 2.939790 6.419286 2.563491 4.404641 25 C 8.971575 2.942404 7.161153 3.460198 4.953640 26 C 11.285365 1.223645 3.591206 1.399281 1.378814 27 C 12.957596 3.619691 1.218529 2.845731 1.414521 28 C 11.009711 3.548870 3.576495 1.383219 2.675554 29 C 12.180882 4.070314 2.395948 2.408430 2.385985 30 H 1.989287 9.628487 12.240993 8.842158 10.737854 31 H 5.424046 7.947991 10.834902 8.106350 9.210119 32 H 2.656472 11.645689 15.137701 11.291529 13.278938 33 H 2.998479 10.739222 13.990696 10.710092 12.239867 34 H 8.791768 4.756263 8.284612 4.366773 6.321735 35 H 9.433401 4.430869 8.782373 5.249001 6.554860 36 H 13.061265 2.471771 2.482145 3.240768 1.014235 37 H 7.950652 4.200934 8.409609 5.212827 6.235676 38 H 8.930526 2.898420 6.756758 4.015250 4.667447 39 H 9.033523 3.842109 5.920862 2.053075 4.386366 40 H 6.881332 4.413927 8.105291 4.232225 6.083819 41 H 10.651600 2.721687 6.022381 2.635080 4.046732 42 H 9.794240 2.334128 6.835497 3.586949 4.558448 43 H 10.498564 4.384662 4.508666 2.081799 3.757279 44 H 12.661173 5.151842 2.704465 3.389392 3.376862 21 22 23 24 25 21 C 0.000000 22 C 3.573033 0.000000 23 C 1.516426 2.346897 0.000000 24 C 3.724367 1.545947 2.414450 0.000000 25 C 2.536018 2.435616 1.538520 1.548877 0.000000 26 C 4.258430 2.474091 3.783500 3.098240 3.585627 27 C 6.501979 4.312304 6.054726 5.245094 6.028967 28 C 5.509345 2.468244 4.620676 3.687708 4.754524 29 C 6.465945 3.732089 5.764999 4.861128 5.865262 30 H 6.684231 7.698357 6.502695 8.214639 7.773023 31 H 4.634442 7.331487 5.514692 7.897731 6.907544 32 H 8.492272 9.900413 8.300459 9.766879 9.069815 33 H 7.201895 9.594299 7.679315 9.845807 8.865579 34 H 4.494257 3.099749 3.122803 1.920882 2.309455 35 H 3.849866 4.246701 3.206265 2.925948 1.963878 36 H 5.724764 4.492561 5.608378 5.028166 5.376437 37 H 1.094002 4.370835 2.152501 4.175693 2.734087 38 H 1.091518 3.617799 2.148797 3.883310 2.841929 39 H 4.369868 1.094200 3.032728 2.144669 3.236704 40 H 2.157718 2.909965 1.099024 2.894118 2.156606 41 H 4.457822 2.203686 3.335436 1.096997 2.215114 42 H 2.607560 2.967755 2.183212 2.181396 1.090733 43 H 5.816796 2.580801 4.762477 3.834190 5.005042 44 H 7.413315 4.593084 6.677464 5.760366 6.840298 26 27 28 29 30 26 C 0.000000 27 C 2.518475 0.000000 28 C 2.418559 2.429810 0.000000 29 C 2.846743 1.454960 1.349396 0.000000 30 H 9.666155 11.162680 9.225728 10.347776 0.000000 31 H 8.297332 9.931996 8.816723 9.679891 4.497563 32 H 11.998769 13.970551 11.974601 13.249654 4.195538 33 H 11.136263 12.966019 11.422523 12.493652 3.664410 34 H 5.017669 7.102165 5.303179 6.562036 7.729195 35 H 5.251760 7.700023 6.523386 7.610797 8.594201 36 H 2.028962 2.072208 3.689676 3.306235 11.410375 37 H 5.039522 7.394879 6.453507 7.423784 6.937565 38 H 3.626299 5.808930 5.201851 5.982965 7.600607 39 H 3.338157 4.713023 2.462826 3.812042 7.412756 40 H 4.761398 6.932118 5.239640 6.473551 5.618440 41 H 2.883089 4.921500 3.726311 4.711678 9.310409 42 H 3.277226 5.792103 4.962706 5.895968 8.603737 43 H 3.359403 3.432188 1.084486 2.131389 8.703032 44 H 3.928274 2.187149 2.125593 1.081601 10.781567 31 32 33 34 35 31 H 0.000000 32 H 6.897305 0.000000 33 H 3.678518 4.100531 0.000000 34 H 8.155176 8.576699 9.382142 0.000000 35 H 7.889227 8.968038 9.276384 2.501448 0.000000 36 H 9.536367 13.863798 12.668587 6.936383 6.837081 37 H 4.773597 8.211642 7.011102 4.628858 3.463698 38 H 5.206455 9.569747 8.084738 5.030283 4.266741 39 H 7.659269 9.721273 9.686561 3.180982 4.879219 40 H 5.244548 7.264539 6.953033 2.937686 3.376983 41 H 8.832303 10.789808 10.880455 2.570521 3.209688 42 H 7.213883 9.897363 9.418570 3.238031 2.185375 43 H 8.815645 11.498368 11.179465 5.150945 6.733600 44 H 10.352226 13.838968 13.123661 7.352225 8.583015 36 37 38 39 40 36 H 0.000000 37 H 6.432913 0.000000 38 H 4.834347 1.793725 0.000000 39 H 5.284349 5.168646 4.556559 0.000000 40 H 6.649835 2.539968 3.057352 3.259434 0.000000 41 H 4.586245 4.852721 4.406259 2.817894 3.938160 42 H 4.791680 2.707485 2.539404 3.941263 3.031656 43 H 4.770894 6.762288 5.697846 2.101107 5.168559 44 H 4.219635 8.399777 6.969551 4.473222 7.304587 41 42 43 44 41 H 0.000000 42 H 2.394294 0.000000 43 H 4.051615 5.425421 0.000000 44 H 5.632781 6.936247 2.488149 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.428012 -0.710191 0.649523 2 15 0 -1.413018 -1.303933 -1.323423 3 15 0 -5.836448 0.640006 0.649921 4 8 0 -1.958829 -0.527721 0.085003 5 8 0 -4.253677 0.616426 0.172313 6 8 0 0.149742 -1.337915 -1.060653 7 8 0 -3.237450 -0.532838 2.213518 8 8 0 -1.800160 -2.821265 -1.051499 9 8 0 -6.539732 -0.410393 -0.309605 10 8 0 -6.385172 2.022283 0.086022 11 8 0 2.595340 3.326490 0.544792 12 8 0 1.398739 2.884236 -1.756899 13 8 0 2.230769 0.153550 0.349241 14 8 0 -4.127904 -1.937569 0.151113 15 8 0 -1.902764 -0.611672 -2.527565 16 8 0 -5.894927 0.444482 2.123560 17 8 0 4.604357 0.052040 -1.497484 18 8 0 7.914355 -1.928468 0.953062 19 7 0 4.536928 0.320999 0.792622 20 7 0 6.237857 -0.912293 -0.224609 21 6 0 1.030321 -0.359153 -1.672708 22 6 0 3.257981 1.043395 0.743271 23 6 0 1.422738 0.721252 -0.683626 24 6 0 3.200537 2.277390 -0.186196 25 6 0 2.265493 1.830172 -1.337156 26 6 0 5.088426 -0.170263 -0.395864 27 6 0 6.899641 -1.254265 0.977875 28 6 0 5.105850 0.014386 2.015573 29 6 0 6.230242 -0.718817 2.153507 30 1 0 -4.096612 -0.249879 2.614665 31 1 0 -2.740413 -2.894551 -0.760910 32 1 0 -6.508245 2.666774 0.803672 33 1 0 -5.997088 -1.231625 -0.360611 34 1 0 1.956474 3.736400 -0.070512 35 1 0 1.791482 3.315861 -2.530831 36 1 0 6.651040 -1.269274 -1.079311 37 1 0 0.534858 0.088165 -2.539462 38 1 0 1.915985 -0.914265 -1.987128 39 1 0 3.081356 1.394212 1.764547 40 1 0 0.524237 1.177442 -0.244947 41 1 0 4.196887 2.567631 -0.541793 42 1 0 2.851771 1.439353 -2.169765 43 1 0 4.576910 0.418476 2.871753 44 1 0 6.651173 -0.931808 3.126807 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2965313 0.0523122 0.0509740 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3704.6016375988 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17439949 A.U. after 11 cycles Convg = 0.4182D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000426277 RMS 0.000077254 Step number 60 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.83D+00 RLast= 9.13D-02 DXMaxT set to 2.74D-01 Eigenvalues --- 0.00158 0.00164 0.00352 0.00410 0.00492 Eigenvalues --- 0.00537 0.00761 0.00973 0.01114 0.01195 Eigenvalues --- 0.01819 0.02121 0.02400 0.02600 0.02619 Eigenvalues --- 0.02669 0.02776 0.03007 0.03056 0.03358 Eigenvalues --- 0.03564 0.03892 0.04323 0.04564 0.04770 Eigenvalues --- 0.05025 0.05270 0.05345 0.05516 0.05656 Eigenvalues --- 0.05761 0.05822 0.06154 0.06573 0.06775 Eigenvalues --- 0.07323 0.07685 0.08284 0.08654 0.10867 Eigenvalues --- 0.11935 0.13444 0.14085 0.14542 0.14628 Eigenvalues --- 0.15187 0.15408 0.15478 0.15708 0.15831 Eigenvalues --- 0.15978 0.16003 0.16053 0.16111 0.16216 Eigenvalues --- 0.16597 0.16814 0.17146 0.17664 0.17765 Eigenvalues --- 0.18161 0.18408 0.18645 0.20761 0.20856 Eigenvalues --- 0.21586 0.21956 0.22127 0.22359 0.22443 Eigenvalues --- 0.23452 0.23596 0.24061 0.24746 0.24853 Eigenvalues --- 0.25120 0.25501 0.26197 0.27662 0.28458 Eigenvalues --- 0.31856 0.33202 0.33733 0.33923 0.34002 Eigenvalues --- 0.34309 0.34497 0.35186 0.36678 0.37146 Eigenvalues --- 0.38763 0.40470 0.42847 0.44163 0.45520 Eigenvalues --- 0.47521 0.48492 0.49282 0.50649 0.51328 Eigenvalues --- 0.51655 0.52157 0.53083 0.54678 0.56371 Eigenvalues --- 0.61022 0.61163 0.62398 0.64680 0.74697 Eigenvalues --- 0.76040 0.77443 0.78625 0.82419 0.88328 Eigenvalues --- 0.92096 0.94041 0.95314 0.96882 0.97808 Eigenvalues --- 0.98760 0.99429 0.99961 1.00457 1.02171 Eigenvalues --- 1.073841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: -0.060 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.52293 -0.34499 0.03764 -0.05458 -0.07663 DIIS coeff's: -0.07012 0.24356 -0.33957 0.19114 -0.10938 Cosine: 0.891 > 0.500 Length: 1.477 GDIIS step was calculated using 10 of the last 60 vectors. Iteration 1 RMS(Cart)= 0.07465330 RMS(Int)= 0.00046930 Iteration 2 RMS(Cart)= 0.00264853 RMS(Int)= 0.00000541 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000539 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000539 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99417 0.00023 -0.00006 0.00003 -0.00004 2.99414 R2 3.08747 0.00015 -0.00062 0.00009 -0.00052 3.08695 R3 2.99618 -0.00021 -0.00001 -0.00007 -0.00008 2.99610 R4 2.83126 0.00004 0.00018 0.00002 0.00020 2.83146 R5 3.20924 -0.00005 0.00061 -0.00016 0.00045 3.20969 R6 2.99533 -0.00010 0.00019 -0.00008 0.00011 2.99544 R7 3.00349 -0.00004 -0.00053 0.00004 -0.00048 3.00300 R8 2.78312 0.00008 0.00009 0.00001 0.00010 2.78322 R9 3.12453 0.00016 0.00065 0.00032 0.00097 3.12550 R10 2.99904 -0.00025 -0.00017 -0.00016 -0.00033 2.99871 R11 3.00566 -0.00004 -0.00027 0.00000 -0.00026 3.00539 R12 2.81135 0.00003 0.00012 -0.00001 0.00011 2.81146 R13 2.74369 0.00014 -0.00024 0.00015 -0.00009 2.74360 R14 1.86992 0.00004 0.00022 0.00002 0.00023 1.87015 R15 1.86489 0.00016 0.00028 -0.00006 0.00021 1.86510 R16 1.86259 -0.00002 0.00004 0.00014 0.00018 1.86277 R17 1.83755 0.00003 -0.00002 0.00005 0.00003 1.83758 R18 2.67329 0.00010 -0.00013 0.00019 0.00006 2.67335 R19 1.84650 -0.00001 0.00004 0.00003 0.00007 1.84657 R20 2.69808 -0.00005 0.00035 -0.00012 0.00024 2.69831 R21 1.83169 0.00000 -0.00008 0.00001 -0.00007 1.83161 R22 2.67398 0.00000 -0.00050 0.00008 -0.00043 2.67355 R23 2.70040 0.00005 0.00017 0.00013 0.00030 2.70070 R24 2.31235 0.00010 0.00015 0.00005 0.00021 2.31256 R25 2.30269 -0.00001 -0.00001 0.00000 -0.00001 2.30268 R26 2.77732 0.00002 0.00052 0.00004 0.00055 2.77787 R27 2.64426 -0.00000 -0.00032 0.00009 -0.00024 2.64402 R28 2.61390 -0.00004 -0.00016 -0.00000 -0.00016 2.61374 R29 2.60558 0.00000 -0.00001 -0.00002 -0.00003 2.60555 R30 2.67306 0.00002 0.00003 -0.00001 0.00003 2.67308 R31 1.91663 0.00002 -0.00001 0.00003 0.00001 1.91664 R32 2.86563 -0.00003 0.00063 -0.00007 0.00055 2.86618 R33 2.06736 -0.00003 0.00010 -0.00006 0.00005 2.06741 R34 2.06267 0.00004 -0.00023 0.00003 -0.00021 2.06246 R35 2.92142 0.00004 -0.00028 -0.00004 -0.00032 2.92110 R36 2.06774 0.00001 -0.00004 -0.00003 -0.00006 2.06767 R37 2.90738 -0.00008 0.00036 -0.00009 0.00027 2.90765 R38 2.07685 -0.00001 -0.00007 -0.00008 -0.00015 2.07670 R39 2.92695 0.00002 -0.00001 -0.00014 -0.00014 2.92681 R40 2.07302 -0.00002 0.00016 0.00001 0.00016 2.07318 R41 2.06119 0.00002 -0.00004 -0.00003 -0.00007 2.06111 R42 2.74948 0.00001 -0.00002 0.00001 -0.00001 2.74947 R43 2.54999 -0.00001 0.00004 -0.00002 0.00002 2.55001 R44 2.04938 0.00001 0.00002 0.00002 0.00004 2.04942 R45 2.04393 0.00001 -0.00000 0.00002 0.00002 2.04395 A1 1.84525 0.00004 0.00082 0.00002 0.00084 1.84608 A2 1.79992 -0.00009 -0.00053 -0.00003 -0.00056 1.79936 A3 1.99213 0.00012 -0.00012 0.00021 0.00009 1.99222 A4 1.83178 -0.00007 0.00009 -0.00006 0.00003 1.83181 A5 1.90916 -0.00005 -0.00009 -0.00028 -0.00038 1.90878 A6 2.06682 0.00004 -0.00004 0.00014 0.00010 2.06692 A7 1.76113 -0.00002 0.00163 0.00051 0.00214 1.76327 A8 1.78869 0.00005 0.00013 -0.00017 -0.00003 1.78865 A9 1.93516 -0.00011 -0.00063 -0.00065 -0.00128 1.93388 A10 1.76331 -0.00004 -0.00198 0.00021 -0.00176 1.76154 A11 2.06403 0.00003 0.00041 0.00003 0.00044 2.06447 A12 2.10322 0.00008 0.00059 0.00015 0.00074 2.10395 A13 1.81329 0.00018 -0.00007 -0.00015 -0.00022 1.81307 A14 1.81341 0.00001 -0.00016 0.00058 0.00042 1.81382 A15 1.89851 -0.00016 0.00003 -0.00050 -0.00047 1.89804 A16 1.78029 -0.00008 0.00041 -0.00047 -0.00007 1.78023 A17 2.08804 -0.00003 0.00001 0.00015 0.00016 2.08820 A18 2.03963 0.00010 -0.00022 0.00042 0.00020 2.03982 A19 2.14225 0.00043 0.00071 -0.00017 0.00055 2.14280 A20 1.99432 0.00017 -0.00098 -0.00021 -0.00119 1.99313 A21 2.11021 0.00040 0.00009 0.00047 0.00056 2.11077 A22 1.90448 -0.00010 -0.00051 -0.00033 -0.00084 1.90364 A23 1.93195 0.00001 -0.00013 0.00017 0.00004 1.93198 A24 1.91642 0.00006 -0.00072 -0.00008 -0.00080 1.91562 A25 1.93694 0.00004 -0.00003 0.00023 0.00020 1.93714 A26 1.83944 0.00007 0.00003 0.00052 0.00056 1.84000 A27 1.89390 -0.00002 0.00023 0.00004 0.00027 1.89416 A28 1.94113 -0.00000 0.00060 0.00016 0.00072 1.94185 A29 2.07948 -0.00005 -0.00018 0.00005 -0.00011 2.07936 A30 2.09043 0.00002 0.00027 -0.00001 0.00028 2.09071 A31 2.10716 0.00003 0.00014 0.00002 0.00017 2.10733 A32 2.24684 -0.00002 -0.00004 -0.00001 -0.00006 2.24678 A33 2.00905 0.00001 0.00005 0.00003 0.00007 2.00912 A34 2.02717 0.00001 0.00002 0.00002 0.00003 2.02720 A35 1.94151 -0.00009 0.00435 -0.00036 0.00399 1.94550 A36 1.91235 0.00010 -0.00084 0.00061 -0.00024 1.91210 A37 1.84493 0.00002 -0.00376 0.00015 -0.00362 1.84131 A38 1.92053 -0.00004 -0.00017 0.00018 0.00001 1.92053 A39 1.91798 0.00003 -0.00010 -0.00068 -0.00077 1.91721 A40 1.92538 -0.00002 0.00043 0.00011 0.00053 1.92592 A41 1.90919 0.00000 0.00019 0.00053 0.00073 1.90991 A42 1.88343 0.00001 0.00029 -0.00018 0.00009 1.88353 A43 1.92234 0.00003 -0.00022 0.00000 -0.00022 1.92213 A44 2.03182 -0.00004 -0.00031 -0.00014 -0.00044 2.03138 A45 1.84078 0.00001 -0.00023 -0.00011 -0.00035 1.84044 A46 1.87469 -0.00001 0.00025 -0.00010 0.00016 1.87485 A47 1.91211 0.00000 0.00055 -0.00096 -0.00040 1.91171 A48 1.85838 -0.00002 0.00108 -0.00001 0.00106 1.85943 A49 1.91631 0.00002 -0.00108 0.00034 -0.00074 1.91557 A50 1.95867 0.00002 -0.00093 0.00032 -0.00060 1.95806 A51 1.92252 -0.00006 0.00123 0.00010 0.00132 1.92385 A52 1.89462 0.00004 -0.00090 0.00022 -0.00067 1.89395 A53 1.87253 0.00005 -0.00062 0.00025 -0.00037 1.87216 A54 1.91754 0.00002 -0.00001 0.00027 0.00026 1.91780 A55 1.93890 -0.00003 0.00006 -0.00015 -0.00009 1.93881 A56 1.81185 -0.00005 0.00028 0.00013 0.00040 1.81225 A57 1.95232 0.00000 0.00017 -0.00024 -0.00007 1.95225 A58 1.96473 -0.00000 0.00010 -0.00022 -0.00011 1.96462 A59 1.90124 -0.00000 -0.00020 0.00029 0.00009 1.90133 A60 1.95172 -0.00002 -0.00060 -0.00000 -0.00060 1.95112 A61 1.94595 0.00000 -0.00052 0.00017 -0.00035 1.94560 A62 1.79584 0.00005 0.00030 0.00006 0.00035 1.79618 A63 1.93952 -0.00002 0.00064 -0.00023 0.00041 1.93993 A64 1.92432 -0.00001 0.00045 -0.00029 0.00016 1.92448 A65 2.14713 0.00001 -0.00006 0.00010 0.00005 2.14718 A66 2.14049 0.00000 0.00001 -0.00009 -0.00008 2.14041 A67 1.99545 -0.00001 0.00004 0.00000 0.00004 1.99549 A68 2.10139 -0.00001 0.00001 -0.00005 -0.00004 2.10136 A69 2.21830 0.00000 0.00000 0.00002 0.00002 2.21832 A70 1.96349 0.00001 -0.00001 0.00003 0.00002 1.96350 A71 2.15741 -0.00001 -0.00004 -0.00001 -0.00006 2.15734 A72 1.99853 -0.00000 0.00005 -0.00003 0.00003 1.99855 A73 2.12724 0.00001 -0.00001 0.00004 0.00004 2.12727 A74 2.09524 -0.00000 -0.00001 0.00000 -0.00001 2.09523 A75 2.06643 0.00000 0.00002 0.00001 0.00004 2.06647 A76 2.12147 -0.00000 -0.00001 -0.00001 -0.00002 2.12145 D1 -1.75052 -0.00015 0.00170 -0.00161 0.00010 -1.75042 D2 2.61397 -0.00006 0.00153 -0.00153 -0.00001 2.61396 D3 0.34860 -0.00012 0.00208 -0.00183 0.00025 0.34885 D4 3.13702 0.00029 -0.00061 0.00045 -0.00016 3.13686 D5 -1.25024 0.00018 -0.00085 0.00039 -0.00046 -1.25070 D6 0.98447 0.00015 -0.00090 0.00035 -0.00056 0.98391 D7 2.72706 -0.00002 0.00601 0.00078 0.00679 2.73385 D8 0.79833 -0.00001 0.00528 0.00080 0.00608 0.80441 D9 -1.33719 0.00009 0.00536 0.00113 0.00649 -1.33070 D10 -2.71047 -0.00004 0.00090 0.00031 0.00120 -2.70927 D11 -0.89502 -0.00007 -0.00071 0.00063 -0.00008 -0.89510 D12 1.37143 -0.00001 -0.00027 0.00030 0.00003 1.37145 D13 -1.73683 -0.00003 0.03815 -0.00050 0.03764 -1.69919 D14 2.71062 -0.00007 0.03808 -0.00050 0.03758 2.74821 D15 0.37566 -0.00017 0.03878 -0.00092 0.03786 0.41351 D16 0.86440 0.00001 -0.00342 0.00258 -0.00084 0.86357 D17 2.67815 -0.00001 -0.00221 0.00313 0.00093 2.67908 D18 -1.29364 0.00006 -0.00308 0.00350 0.00042 -1.29322 D19 -1.30137 0.00003 0.00150 -0.00112 0.00038 -1.30099 D20 3.12522 0.00006 0.00113 -0.00075 0.00038 3.12561 D21 0.94087 0.00002 0.00148 -0.00132 0.00016 0.94103 D22 0.80172 0.00002 0.00208 0.00117 0.00325 0.80497 D23 2.68308 0.00006 0.00203 0.00159 0.00362 2.68670 D24 -1.31852 0.00010 0.00210 0.00185 0.00395 -1.31457 D25 -1.85920 0.00027 0.00046 0.00636 0.00682 -1.85238 D26 2.54271 0.00010 0.00045 0.00650 0.00695 2.54966 D27 0.23180 0.00014 0.00025 0.00639 0.00664 0.23844 D28 1.77466 -0.00017 -0.07899 -0.00128 -0.08026 1.69441 D29 -0.35276 -0.00014 -0.08108 -0.00167 -0.08274 -0.43550 D30 -2.42734 -0.00017 -0.07900 -0.00221 -0.08122 -2.50857 D31 -2.36844 0.00002 -0.00161 0.00104 -0.00056 -2.36900 D32 -0.40968 0.00000 -0.00161 0.00146 -0.00015 -0.40983 D33 1.77590 -0.00000 -0.00144 0.00127 -0.00017 1.77573 D34 -2.62308 0.00004 0.00696 -0.00026 0.00670 -2.61638 D35 1.68704 -0.00001 0.00704 -0.00049 0.00655 1.69359 D36 -0.47637 0.00001 0.00729 -0.00023 0.00705 -0.46931 D37 -2.30854 0.00005 0.00690 0.00068 0.00758 -2.30096 D38 -0.08244 0.00001 0.00685 0.00073 0.00758 -0.07486 D39 1.95908 0.00002 0.00720 0.00051 0.00770 1.96678 D40 2.48611 0.00002 -0.00780 -0.00087 -0.00867 2.47745 D41 0.36422 0.00001 -0.00764 -0.00071 -0.00835 0.35587 D42 -1.68359 -0.00004 -0.00662 -0.00114 -0.00775 -1.69135 D43 1.15488 -0.00003 -0.00502 0.00060 -0.00443 1.15045 D44 -0.98503 -0.00001 -0.00534 0.00051 -0.00482 -0.98985 D45 -3.06122 0.00001 -0.00531 0.00080 -0.00451 -3.06573 D46 -1.86898 -0.00003 -0.00775 0.00002 -0.00774 -1.87671 D47 2.27430 -0.00001 -0.00807 -0.00007 -0.00813 2.26617 D48 0.19811 0.00001 -0.00804 0.00022 -0.00782 0.19030 D49 0.09232 -0.00001 -0.00084 -0.00003 -0.00087 0.09144 D50 -3.06497 0.00002 -0.00098 0.00070 -0.00029 -3.06526 D51 3.11501 -0.00001 0.00192 0.00056 0.00247 3.11748 D52 -0.04227 0.00002 0.00178 0.00128 0.00306 -0.03921 D53 3.06463 -0.00001 0.00152 0.00006 0.00158 3.06621 D54 -0.08352 -0.00001 0.00160 0.00015 0.00175 -0.08177 D55 0.04267 0.00000 -0.00123 -0.00053 -0.00176 0.04091 D56 -3.10548 -0.00001 -0.00115 -0.00044 -0.00159 -3.10707 D57 -3.13294 -0.00001 -0.00118 -0.00172 -0.00290 -3.13584 D58 0.02427 -0.00004 -0.00104 -0.00244 -0.00348 0.02079 D59 -0.00904 0.00002 -0.00113 0.00092 -0.00021 -0.00925 D60 -3.13501 -0.00000 -0.00099 0.00020 -0.00079 -3.13581 D61 3.13719 0.00002 0.00042 0.00106 0.00149 3.13868 D62 -0.00299 0.00004 -0.00032 0.00248 0.00216 -0.00083 D63 0.01345 -0.00002 0.00038 -0.00160 -0.00123 0.01222 D64 -3.12673 0.00000 -0.00037 -0.00019 -0.00056 -3.12729 D65 1.15990 -0.00003 -0.00122 -0.00021 -0.00142 1.15848 D66 -3.06289 -0.00005 -0.00009 -0.00065 -0.00074 -3.06363 D67 -0.94982 -0.00002 -0.00100 -0.00008 -0.00108 -0.95090 D68 -3.00063 0.00001 0.00050 0.00044 0.00095 -2.99968 D69 -0.94023 -0.00001 0.00163 0.00000 0.00163 -0.93860 D70 1.17284 0.00002 0.00071 0.00057 0.00129 1.17413 D71 -0.87712 -0.00002 0.00086 0.00025 0.00112 -0.87601 D72 1.18328 -0.00003 0.00199 -0.00019 0.00180 1.18507 D73 -2.98684 -0.00001 0.00108 0.00038 0.00146 -2.98539 D74 1.80211 0.00001 -0.00337 0.00001 -0.00336 1.79875 D75 -0.22766 -0.00001 -0.00322 -0.00046 -0.00369 -0.23135 D76 -2.35058 0.00002 -0.00361 -0.00016 -0.00377 -2.35435 D77 -2.32778 -0.00000 -0.00310 0.00046 -0.00264 -2.33042 D78 1.92564 -0.00003 -0.00295 -0.00001 -0.00296 1.92267 D79 -0.19728 -0.00000 -0.00334 0.00029 -0.00305 -0.20033 D80 -0.27007 -0.00002 -0.00340 0.00016 -0.00324 -0.27332 D81 -2.29985 -0.00004 -0.00325 -0.00031 -0.00357 -2.30341 D82 1.86042 -0.00002 -0.00364 -0.00001 -0.00365 1.85678 D83 -2.55821 -0.00003 0.00587 0.00024 0.00611 -2.55211 D84 -0.48478 -0.00003 0.00524 0.00039 0.00564 -0.47914 D85 1.57441 -0.00002 0.00623 -0.00003 0.00621 1.58062 D86 1.63299 -0.00003 0.00503 0.00123 0.00627 1.63926 D87 -2.57676 -0.00003 0.00441 0.00139 0.00580 -2.57097 D88 -0.51758 -0.00002 0.00540 0.00097 0.00637 -0.51121 D89 -0.49605 -0.00000 0.00472 0.00074 0.00545 -0.49060 D90 1.57738 0.00000 0.00409 0.00090 0.00499 1.58236 D91 -2.64662 0.00001 0.00508 0.00048 0.00556 -2.64106 D92 0.46174 -0.00000 -0.00103 -0.00001 -0.00104 0.46069 D93 -1.57609 -0.00002 -0.00069 -0.00038 -0.00108 -1.57717 D94 2.63724 -0.00001 -0.00181 -0.00001 -0.00182 2.63542 D95 2.45962 0.00005 -0.00161 0.00046 -0.00116 2.45847 D96 0.42180 0.00003 -0.00127 0.00009 -0.00119 0.42061 D97 -1.64806 0.00004 -0.00239 0.00046 -0.00193 -1.64999 D98 -1.70895 0.00002 -0.00118 0.00014 -0.00104 -1.70999 D99 2.53641 0.00001 -0.00083 -0.00023 -0.00107 2.53534 D100 0.46655 0.00001 -0.00195 0.00014 -0.00181 0.46474 D101 -3.14093 0.00001 0.00018 0.00014 0.00033 -3.14060 D102 -0.00896 0.00001 -0.00016 0.00059 0.00043 -0.00853 D103 -0.00087 -0.00001 0.00099 -0.00139 -0.00040 -0.00127 D104 3.13110 -0.00001 0.00065 -0.00094 -0.00029 3.13081 D105 -0.01903 -0.00000 -0.00027 0.00061 0.00033 -0.01869 D106 3.13250 -0.00001 0.00008 0.00014 0.00022 3.13273 D107 3.12959 0.00001 -0.00036 0.00051 0.00015 3.12974 D108 -0.00206 0.00000 -0.00000 0.00005 0.00004 -0.00202 Item Value Threshold Converged? Maximum Force 0.000426 0.002500 YES RMS Force 0.000077 0.001667 YES Maximum Displacement 0.288088 0.010000 NO RMS Displacement 0.075521 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.882509 0.000000 3 P 2.760226 5.220167 0.000000 4 O 1.584430 1.698497 4.089114 0.000000 5 O 1.633543 3.742076 1.653942 2.566314 0.000000 6 O 4.016917 1.585117 6.535067 2.535252 4.976017 7 O 1.585467 4.053683 3.251117 2.482430 2.553208 8 O 3.162989 1.589120 5.582709 2.564556 4.397915 9 O 3.268400 5.301859 1.586848 4.598589 2.552044 10 O 4.065241 6.148358 1.590385 5.109955 2.555548 11 O 7.111576 6.349121 8.655800 5.876521 7.196688 12 O 6.414443 5.031197 7.856282 5.076815 6.300771 13 O 5.612300 4.222545 7.948445 4.145349 6.369421 14 O 1.498345 3.154864 3.130304 2.587986 2.556692 15 O 3.525025 1.472817 5.209819 2.613616 3.784594 16 O 3.095476 5.917970 1.487760 4.537031 2.555552 17 O 8.262076 6.147156 10.580223 6.693498 8.938737 18 O 11.299770 9.605071 13.856256 9.913732 12.331965 19 N 7.902808 6.484418 10.220317 6.478876 8.670009 20 N 9.602464 7.718189 12.083641 8.117552 10.495761 21 C 5.021676 2.643250 7.301390 3.452295 5.663904 22 C 6.777132 5.576331 8.935567 5.373953 7.387760 23 C 5.146904 3.503866 7.283482 3.608915 5.644669 24 C 7.199556 5.908809 9.067650 5.780801 7.500667 25 C 6.464407 4.803297 8.327422 4.974254 6.704837 26 C 8.491065 6.637738 10.881625 6.977151 9.275857 27 C 10.229889 8.604405 12.737512 8.832898 11.207114 28 C 8.530520 7.407343 10.863308 7.228974 9.394204 29 C 9.639313 8.389494 12.063137 8.338731 10.597802 30 H 2.125655 4.880824 2.770851 3.324077 2.597821 31 H 2.689883 2.146607 4.905438 2.631730 3.935823 32 H 4.570779 6.800036 2.140753 5.603403 3.109915 33 H 2.807501 4.685302 2.132427 4.122465 2.596457 34 H 6.897333 6.139951 8.240358 5.699249 6.791903 35 H 7.264305 5.724980 8.612591 5.930110 7.080557 36 H 10.150607 8.052457 12.650347 8.634977 11.041288 37 H 5.169327 2.702260 7.174032 3.689524 5.554673 38 H 5.948544 3.435968 8.326781 4.391539 6.702563 39 H 6.772362 6.031046 8.813895 5.523518 7.357989 40 H 4.368547 3.266145 6.322474 2.939771 4.704601 41 H 8.271330 6.826730 10.138158 6.825337 8.565060 42 H 7.155782 5.129509 9.103059 5.614302 7.461386 43 H 8.227708 7.473681 10.443470 7.047348 9.052128 44 H 10.239559 9.190768 12.640913 9.029048 11.238882 6 7 8 9 10 6 O 0.000000 7 O 4.780843 0.000000 8 O 2.448069 4.238536 0.000000 9 O 6.795885 4.156345 5.367839 0.000000 10 O 7.441889 4.578106 6.766701 2.469169 0.000000 11 O 5.512277 7.038218 7.685000 9.732670 8.873679 12 O 4.462834 6.931568 6.555458 8.628448 7.944412 13 O 2.925988 5.675765 5.178088 8.694989 8.678387 14 O 4.487528 2.649598 2.766388 2.888401 4.556636 15 O 2.625707 4.924836 2.659627 5.144343 5.820844 16 O 7.061904 2.831052 6.123685 2.658381 2.623319 17 O 4.663641 8.572159 7.030157 11.151487 11.180632 18 O 8.032562 11.139666 9.971232 14.497213 14.720120 19 N 5.038948 7.778372 7.296025 11.028861 10.911110 20 N 6.143362 9.637289 8.306682 12.704817 12.839285 21 C 1.451851 5.748187 3.808699 7.683047 7.970655 22 C 4.313283 6.678435 6.588686 9.819041 9.538995 23 C 2.453611 5.541004 4.779998 7.963780 7.852593 24 C 4.813176 7.283900 7.169918 9.973417 9.427452 25 C 3.821802 6.872714 6.169024 9.059240 8.663865 26 C 5.102784 8.584635 7.406238 11.541497 11.565124 27 C 7.042724 10.065983 9.075713 13.425916 13.563857 28 C 5.991371 8.172954 8.060552 11.737598 11.633260 29 C 6.906029 9.280604 8.896823 12.876380 12.893491 30 H 5.722612 0.989641 5.031077 3.811570 4.099163 31 H 3.295041 3.830425 0.986970 4.560078 6.178771 32 H 7.991357 4.785203 7.463675 3.273986 0.972403 33 H 6.188126 3.835422 4.539966 0.985734 3.307437 34 H 5.484609 6.976517 7.581669 9.294698 8.321519 35 H 5.149599 7.857854 7.244455 9.323695 8.600739 36 H 6.479158 10.307758 8.601838 13.180699 13.395125 37 H 2.089995 6.114500 4.027660 7.462713 7.681780 38 H 2.036154 6.621720 4.309779 8.645404 9.041135 39 H 4.910587 6.430322 7.003232 9.829015 9.419194 40 H 2.676854 4.722367 4.649123 7.118722 6.840836 41 H 5.648629 8.373184 8.062723 11.023171 10.455466 42 H 4.029854 7.683681 6.408821 9.703374 9.457103 43 H 6.187692 7.695485 8.141626 11.421221 11.205654 44 H 7.748728 9.740090 9.614892 13.495923 13.511575 11 12 13 14 15 11 O 0.000000 12 O 2.630834 0.000000 13 O 3.197442 3.546818 0.000000 14 O 8.428145 7.518227 6.604191 0.000000 15 O 6.652682 4.822809 5.053188 3.726673 0.000000 16 O 8.904170 8.525882 8.170507 3.559432 6.219145 17 O 4.354939 4.284187 3.004982 9.051902 6.619117 18 O 7.488159 8.538993 6.085312 12.001652 10.504395 19 N 3.587260 4.786016 2.355021 8.882633 7.277668 20 N 5.643636 6.336699 4.185547 10.358198 8.466306 21 C 4.578475 3.268944 2.406733 5.686981 3.074485 22 C 2.385141 3.618390 1.414783 7.881507 6.285742 23 C 3.111161 2.415046 1.429148 6.143479 3.986354 24 C 1.414674 2.465681 2.395141 8.366805 6.269489 25 C 2.427010 1.427886 2.379453 7.507503 4.943306 26 C 4.398759 4.978015 2.969386 9.330014 7.313573 27 C 6.300487 7.404755 4.919200 11.004619 9.494199 28 C 4.406179 6.015619 3.330292 9.515554 8.347530 29 C 5.669274 7.182158 4.477824 10.525300 9.367884 30 H 7.696848 7.621123 6.585946 2.983312 5.602004 31 H 8.234043 7.141349 5.890556 1.917514 3.006091 32 H 8.898667 8.205521 8.947181 5.221519 6.560005 33 H 9.614061 8.500324 8.267116 2.058843 4.675600 34 H 0.977161 1.969786 3.616133 8.213107 6.240257 35 H 3.182091 0.969248 4.300217 8.308346 5.356468 36 H 6.343986 6.728415 4.856999 10.819348 8.712237 37 H 4.926792 3.034329 3.350447 5.773299 2.563367 38 H 4.983459 3.844887 2.586746 6.499687 3.910089 39 H 2.336235 4.178389 2.065015 7.975395 6.818162 40 H 3.091697 2.440224 2.076484 5.519667 3.700104 41 H 2.078845 3.066952 3.239340 9.405354 7.126863 42 H 3.315823 2.090160 2.899999 8.058890 5.187225 43 H 4.214166 6.130611 3.460885 9.299067 8.457492 44 H 6.419185 8.121611 5.337732 11.126426 10.240425 16 17 18 19 20 16 O 0.000000 17 O 10.994604 0.000000 18 O 13.886747 4.569895 0.000000 19 N 10.333195 2.306840 4.061008 0.000000 20 N 12.279154 2.284431 2.286941 2.334204 0.000000 21 C 7.915743 3.579247 7.521184 4.332199 5.416990 22 C 9.090315 2.795769 5.528185 1.469986 3.693551 23 C 7.742131 3.340794 7.197154 3.467665 5.099405 24 C 9.395608 2.943785 6.418090 2.563241 4.405523 25 C 8.866632 2.939561 7.158313 3.458749 4.950855 26 C 11.135901 1.223754 3.591162 1.399155 1.378800 27 C 12.779578 3.619744 1.218524 2.845603 1.414535 28 C 10.798023 3.548919 3.576496 1.383134 2.675567 29 C 11.973828 4.070381 2.395951 2.408325 2.386008 30 H 1.987553 9.502344 12.059118 8.660943 10.576120 31 H 5.422538 7.932422 10.828522 8.069635 9.197585 32 H 2.657496 11.527733 14.964481 11.100911 13.126746 33 H 2.996422 10.684653 13.916867 10.599756 12.171376 34 H 8.617587 4.759776 8.284251 4.367329 6.323281 35 H 9.360055 4.432525 8.781000 5.249729 6.554902 36 H 12.928663 2.471811 2.482144 3.240697 1.014243 37 H 7.973573 4.176773 8.394712 5.204353 6.217070 38 H 8.907105 2.870510 6.738772 4.001498 4.644972 39 H 8.810175 3.842331 5.920480 2.053040 4.386234 40 H 6.767384 4.405015 8.105672 4.233900 6.080542 41 H 10.487602 2.731844 6.020488 2.634789 4.049535 42 H 9.716670 2.332397 6.832407 3.586008 4.555820 43 H 10.262222 4.384711 4.508710 2.081759 3.757311 44 H 12.437348 5.151930 2.704515 3.389294 3.376905 21 22 23 24 25 21 C 0.000000 22 C 3.570541 0.000000 23 C 1.516720 2.347419 0.000000 24 C 3.722841 1.545778 2.414838 0.000000 25 C 2.535868 2.435809 1.538663 1.548802 0.000000 26 C 4.242326 2.474158 3.776935 3.099926 3.583131 27 C 6.491141 4.312587 6.052239 5.243873 6.026370 28 C 5.506755 2.468626 4.622670 3.684761 4.753179 29 C 6.461223 3.732472 5.766003 4.858315 5.863336 30 H 6.659409 7.522918 6.412203 8.065105 7.678990 31 H 4.636915 7.282053 5.476709 7.852439 6.878076 32 H 8.470138 9.703183 8.191012 9.581536 8.951360 33 H 7.195798 9.468390 7.599929 9.729985 8.791478 34 H 4.497768 3.099833 3.124848 1.921320 2.310334 35 H 3.849462 4.248327 3.205232 2.928568 1.964141 36 H 5.704607 4.492679 5.600473 5.029954 5.373378 37 H 1.094027 4.368669 2.152783 4.174252 2.733082 38 H 1.091408 3.610944 2.148412 3.878845 2.841828 39 H 4.371161 1.094165 3.036257 2.144615 3.238185 40 H 2.158875 2.913550 1.098944 2.896725 2.156172 41 H 4.454842 2.203552 3.335534 1.097082 2.215036 42 H 2.605803 2.969038 2.183604 2.181416 1.090694 43 H 5.819505 2.581181 4.767655 3.829933 5.004424 44 H 7.411397 4.593499 6.680218 5.756647 6.838536 26 27 28 29 30 26 C 0.000000 27 C 2.518438 0.000000 28 C 2.418495 2.429806 0.000000 29 C 2.846696 1.454957 1.349405 0.000000 30 H 9.511550 10.979122 9.019534 10.142543 0.000000 31 H 8.276506 9.917966 8.779501 9.653260 4.495183 32 H 11.847727 13.791394 11.755147 13.037371 4.195813 33 H 11.060363 12.881823 11.296225 12.380447 3.659624 34 H 5.019604 7.101802 5.301274 6.560142 7.590716 35 H 5.252519 7.698997 6.522789 7.609572 8.536136 36 H 2.028998 2.072245 3.689703 3.306274 11.264333 37 H 5.022149 7.381616 6.449824 7.417280 6.956191 38 H 3.604335 5.791773 5.192624 5.971459 7.565464 39 H 3.338112 4.712652 2.462236 3.811494 7.206348 40 H 4.757464 6.933033 5.246029 6.478841 5.527821 41 H 2.887751 4.919490 3.720456 4.706040 9.159761 42 H 3.275362 5.789389 4.961428 5.893894 8.527788 43 H 3.359348 3.432219 1.084508 2.131437 8.479089 44 H 3.928242 2.187178 2.125597 1.081612 10.562954 31 32 33 34 35 31 H 0.000000 32 H 6.895741 0.000000 33 H 3.677107 4.101275 0.000000 34 H 8.092587 8.365621 9.237757 0.000000 35 H 7.860751 8.878196 9.215386 2.504750 0.000000 36 H 9.533230 13.735175 12.621048 6.938756 6.837283 37 H 4.788847 8.237808 7.038727 4.634356 3.462332 38 H 5.231714 9.550994 8.099478 5.031360 4.268522 39 H 7.595333 9.482558 9.528149 3.181943 4.882172 40 H 5.180884 7.134313 6.839181 2.941593 3.373693 41 H 8.796259 10.607382 10.775714 2.570866 3.213384 42 H 7.206507 9.812625 9.379811 3.238177 2.184003 43 H 8.768482 11.250684 11.029348 5.147520 6.732861 44 H 10.324584 13.608595 12.999764 7.349261 8.581288 36 37 38 39 40 36 H 0.000000 37 H 6.409729 0.000000 38 H 4.808598 1.793991 0.000000 39 H 5.284293 5.171063 4.552158 0.000000 40 H 6.643929 2.541798 3.057604 3.267745 0.000000 41 H 4.591251 4.849010 4.400263 2.816541 3.940282 42 H 4.788784 2.701947 2.539670 3.942967 3.030569 43 H 4.770941 6.764317 5.693568 2.100213 5.178976 44 H 4.219700 8.396035 6.960537 4.472546 7.312161 41 42 43 44 41 H 0.000000 42 H 2.393937 0.000000 43 H 4.043187 5.424772 0.000000 44 H 5.625182 6.934186 2.488187 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.366284 -0.693672 0.673014 2 15 0 -1.408100 -1.388080 -1.325027 3 15 0 -5.750537 0.697015 0.686382 4 8 0 -1.907674 -0.557071 0.069513 5 8 0 -4.179881 0.631404 0.172319 6 8 0 0.159665 -1.445732 -1.098344 7 8 0 -3.135166 -0.469547 2.225450 8 8 0 -1.815554 -2.888279 -0.995350 9 8 0 -6.493279 -0.371516 -0.221728 10 8 0 -6.290949 2.069345 0.091413 11 8 0 2.488243 3.331705 0.364196 12 8 0 1.356465 2.769784 -1.943316 13 8 0 2.169971 0.150679 0.305775 14 8 0 -4.099655 -1.923348 0.231310 15 8 0 -1.913848 -0.724500 -2.538728 16 8 0 -5.775817 0.549450 2.166590 17 8 0 4.581159 -0.012492 -1.480131 18 8 0 7.867867 -1.820559 1.129924 19 7 0 4.463946 0.368264 0.792048 20 7 0 6.200602 -0.890346 -0.129056 21 6 0 1.040566 -0.476517 -1.724849 22 6 0 3.177225 1.070396 0.681500 23 6 0 1.384491 0.655732 -0.776078 24 6 0 3.126276 2.260303 -0.303871 25 6 0 2.227451 1.748337 -1.456604 26 6 0 5.045694 -0.173272 -0.359448 27 6 0 6.843962 -1.160555 1.101385 28 6 0 5.013422 0.133000 2.039359 29 6 0 6.144824 -0.575778 2.235467 30 1 0 -3.981365 -0.163683 2.637497 31 1 0 -2.749887 -2.934836 -0.680762 32 1 0 -6.380564 2.740361 0.789463 33 1 0 -5.966077 -1.203716 -0.255960 34 1 0 1.859619 3.704832 -0.284226 35 1 0 1.759359 3.169479 -2.729041 36 1 0 6.635251 -1.283909 -0.956629 37 1 0 0.565316 -0.078824 -2.626444 38 1 0 1.944786 -1.029598 -1.984965 39 1 0 2.973296 1.464377 1.681695 40 1 0 0.466355 1.116089 -0.385211 41 1 0 4.127340 2.549396 -0.647215 42 1 0 2.840217 1.331386 -2.256781 43 1 0 4.462670 0.572537 2.863760 44 1 0 6.549819 -0.732699 3.226042 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2903583 0.0533634 0.0521713 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3715.4491334003 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17441336 A.U. after 11 cycles Convg = 0.9197D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000353009 RMS 0.000071722 Step number 61 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.90D+00 RLast= 1.61D-01 DXMaxT set to 3.87D-01 Eigenvalues --- 0.00151 0.00198 0.00376 0.00399 0.00478 Eigenvalues --- 0.00549 0.00729 0.00942 0.01114 0.01173 Eigenvalues --- 0.01828 0.02072 0.02389 0.02600 0.02619 Eigenvalues --- 0.02668 0.02773 0.02988 0.03045 0.03362 Eigenvalues --- 0.03563 0.03835 0.04331 0.04633 0.04768 Eigenvalues --- 0.04996 0.05273 0.05345 0.05535 0.05654 Eigenvalues --- 0.05765 0.05828 0.06179 0.06577 0.06780 Eigenvalues --- 0.07368 0.07754 0.08263 0.08662 0.10877 Eigenvalues --- 0.11952 0.13457 0.14070 0.14576 0.14668 Eigenvalues --- 0.15203 0.15416 0.15465 0.15696 0.15829 Eigenvalues --- 0.15978 0.16007 0.16054 0.16110 0.16214 Eigenvalues --- 0.16599 0.16851 0.17148 0.17652 0.17976 Eigenvalues --- 0.18242 0.18418 0.18613 0.20844 0.20904 Eigenvalues --- 0.21587 0.22007 0.22184 0.22372 0.22462 Eigenvalues --- 0.23437 0.23579 0.24172 0.24718 0.24847 Eigenvalues --- 0.25098 0.25392 0.26242 0.27665 0.28471 Eigenvalues --- 0.32068 0.33221 0.33733 0.33935 0.34001 Eigenvalues --- 0.34308 0.34516 0.35185 0.36704 0.37201 Eigenvalues --- 0.38761 0.40506 0.42892 0.44114 0.45868 Eigenvalues --- 0.47563 0.48492 0.49279 0.50708 0.51336 Eigenvalues --- 0.51642 0.52138 0.53117 0.54655 0.56391 Eigenvalues --- 0.61004 0.61102 0.62389 0.64602 0.74403 Eigenvalues --- 0.75963 0.77427 0.78532 0.82460 0.88588 Eigenvalues --- 0.92127 0.94044 0.95313 0.96891 0.97809 Eigenvalues --- 0.98774 0.99424 0.99970 1.00441 1.02293 Eigenvalues --- 1.072601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.82778 0.10894 0.27715 -0.19395 0.02109 DIIS coeff's: -0.14048 0.23242 -0.27345 0.08764 -0.03076 DIIS coeff's: 0.08361 Cosine: 0.973 > 0.500 Length: 1.281 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.05171801 RMS(Int)= 0.00021626 Iteration 2 RMS(Cart)= 0.00119698 RMS(Int)= 0.00000324 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000324 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99414 0.00010 0.00012 -0.00012 -0.00000 2.99413 R2 3.08695 0.00033 -0.00011 0.00013 0.00002 3.08697 R3 2.99610 -0.00013 -0.00005 0.00000 -0.00005 2.99605 R4 2.83146 -0.00001 -0.00000 0.00002 0.00001 2.83147 R5 3.20969 0.00008 -0.00083 0.00014 -0.00069 3.20900 R6 2.99544 -0.00011 0.00002 -0.00009 -0.00007 2.99536 R7 3.00300 0.00011 0.00032 0.00000 0.00032 3.00332 R8 2.78322 0.00001 0.00000 0.00001 0.00001 2.78323 R9 3.12550 0.00008 0.00013 0.00020 0.00033 3.12583 R10 2.99871 -0.00015 -0.00009 -0.00013 -0.00022 2.99849 R11 3.00539 0.00001 -0.00008 0.00005 -0.00003 3.00536 R12 2.81146 -0.00002 0.00005 -0.00000 0.00004 2.81150 R13 2.74360 0.00006 0.00008 0.00018 0.00026 2.74386 R14 1.87015 -0.00004 0.00004 0.00001 0.00005 1.87020 R15 1.86510 0.00005 -0.00018 -0.00000 -0.00018 1.86492 R16 1.86277 -0.00000 0.00016 0.00002 0.00018 1.86295 R17 1.83758 0.00002 -0.00001 0.00003 0.00002 1.83759 R18 2.67335 0.00001 -0.00009 0.00006 -0.00003 2.67332 R19 1.84657 0.00002 -0.00005 0.00005 0.00000 1.84657 R20 2.69831 -0.00013 -0.00006 -0.00006 -0.00012 2.69819 R21 1.83161 0.00000 0.00002 0.00001 0.00003 1.83164 R22 2.67355 -0.00003 0.00003 -0.00006 -0.00002 2.67353 R23 2.70070 0.00001 -0.00004 0.00004 -0.00001 2.70069 R24 2.31256 0.00007 -0.00006 0.00009 0.00003 2.31259 R25 2.30268 -0.00001 -0.00000 0.00001 0.00001 2.30268 R26 2.77787 0.00012 -0.00019 0.00030 0.00011 2.77798 R27 2.64402 0.00008 0.00011 0.00005 0.00016 2.64418 R28 2.61374 0.00000 0.00001 -0.00000 0.00001 2.61375 R29 2.60555 -0.00001 0.00003 -0.00002 0.00000 2.60556 R30 2.67308 0.00002 -0.00005 0.00002 -0.00003 2.67306 R31 1.91664 0.00001 -0.00001 0.00002 0.00001 1.91665 R32 2.86618 0.00009 -0.00052 0.00017 -0.00035 2.86584 R33 2.06741 -0.00000 -0.00009 -0.00005 -0.00014 2.06727 R34 2.06246 -0.00002 0.00019 0.00001 0.00020 2.06266 R35 2.92110 -0.00001 -0.00000 -0.00010 -0.00010 2.92100 R36 2.06767 0.00000 0.00000 -0.00004 -0.00004 2.06764 R37 2.90765 -0.00003 -0.00003 0.00007 0.00004 2.90769 R38 2.07670 -0.00007 -0.00004 -0.00007 -0.00010 2.07660 R39 2.92681 0.00001 -0.00009 0.00014 0.00005 2.92686 R40 2.07318 -0.00002 -0.00004 0.00002 -0.00002 2.07317 R41 2.06111 -0.00008 0.00006 -0.00031 -0.00025 2.06087 R42 2.74947 -0.00002 0.00004 -0.00007 -0.00003 2.74944 R43 2.55001 0.00000 -0.00002 0.00002 0.00001 2.55001 R44 2.04942 0.00001 0.00000 0.00001 0.00001 2.04944 R45 2.04395 0.00000 -0.00001 0.00001 -0.00000 2.04395 A1 1.84608 -0.00004 -0.00026 0.00009 -0.00017 1.84591 A2 1.79936 -0.00002 -0.00015 0.00013 -0.00002 1.79934 A3 1.99222 0.00008 0.00044 -0.00005 0.00039 1.99261 A4 1.83181 -0.00005 0.00005 -0.00013 -0.00008 1.83173 A5 1.90878 0.00001 -0.00007 -0.00007 -0.00014 1.90864 A6 2.06692 -0.00000 -0.00007 0.00004 -0.00003 2.06689 A7 1.76327 0.00007 -0.00189 0.00020 -0.00169 1.76158 A8 1.78865 0.00016 -0.00023 0.00003 -0.00020 1.78845 A9 1.93388 -0.00015 0.00124 -0.00042 0.00082 1.93470 A10 1.76154 -0.00001 0.00173 0.00003 0.00176 1.76330 A11 2.06447 -0.00010 -0.00036 -0.00006 -0.00042 2.06405 A12 2.10395 0.00007 -0.00073 0.00025 -0.00048 2.10348 A13 1.81307 0.00024 0.00002 0.00022 0.00024 1.81331 A14 1.81382 -0.00003 0.00018 0.00031 0.00049 1.81431 A15 1.89804 -0.00011 -0.00010 -0.00036 -0.00046 1.89758 A16 1.78023 -0.00017 -0.00016 -0.00053 -0.00068 1.77954 A17 2.08820 -0.00003 0.00002 0.00011 0.00013 2.08833 A18 2.03982 0.00012 0.00006 0.00029 0.00035 2.04017 A19 2.14280 0.00025 0.00023 -0.00031 -0.00008 2.14272 A20 1.99313 0.00035 -0.00003 -0.00007 -0.00009 1.99303 A21 2.11077 -0.00013 -0.00035 0.00046 0.00011 2.11088 A22 1.90364 -0.00002 -0.00004 -0.00024 -0.00029 1.90335 A23 1.93198 0.00001 -0.00028 0.00018 -0.00010 1.93189 A24 1.91562 0.00016 -0.00019 -0.00009 -0.00028 1.91534 A25 1.93714 0.00005 -0.00006 0.00027 0.00020 1.93735 A26 1.84000 0.00004 -0.00024 0.00021 -0.00003 1.83998 A27 1.89416 -0.00001 -0.00007 -0.00011 -0.00018 1.89398 A28 1.94185 0.00005 -0.00012 0.00037 0.00024 1.94209 A29 2.07936 0.00016 -0.00001 0.00045 0.00042 2.07979 A30 2.09071 -0.00011 0.00002 -0.00014 -0.00014 2.09057 A31 2.10733 -0.00004 0.00006 -0.00015 -0.00010 2.10724 A32 2.24678 -0.00000 0.00002 0.00003 0.00005 2.24682 A33 2.00912 0.00001 -0.00004 0.00005 0.00001 2.00913 A34 2.02720 -0.00000 0.00002 -0.00004 -0.00003 2.02718 A35 1.94550 -0.00004 -0.00255 -0.00057 -0.00312 1.94238 A36 1.91210 -0.00004 -0.00000 0.00027 0.00028 1.91238 A37 1.84131 0.00009 0.00279 0.00027 0.00305 1.84436 A38 1.92053 0.00009 -0.00003 0.00032 0.00029 1.92083 A39 1.91721 -0.00011 0.00013 -0.00049 -0.00036 1.91685 A40 1.92592 0.00001 -0.00025 0.00019 -0.00007 1.92585 A41 1.90991 0.00008 0.00004 0.00036 0.00040 1.91032 A42 1.88353 -0.00002 -0.00007 0.00009 0.00001 1.88354 A43 1.92213 -0.00000 -0.00005 0.00007 0.00003 1.92215 A44 2.03138 -0.00003 -0.00017 0.00000 -0.00017 2.03121 A45 1.84044 -0.00003 0.00009 -0.00029 -0.00020 1.84023 A46 1.87485 0.00001 0.00017 -0.00024 -0.00008 1.87478 A47 1.91171 -0.00013 0.00041 -0.00073 -0.00032 1.91138 A48 1.85943 -0.00005 -0.00009 0.00002 -0.00009 1.85934 A49 1.91557 0.00006 0.00017 0.00002 0.00019 1.91576 A50 1.95806 0.00021 -0.00022 0.00046 0.00025 1.95831 A51 1.92385 -0.00005 -0.00035 -0.00033 -0.00069 1.92316 A52 1.89395 -0.00004 0.00011 0.00059 0.00069 1.89464 A53 1.87216 0.00004 -0.00004 0.00031 0.00027 1.87243 A54 1.91780 -0.00000 -0.00010 0.00013 0.00002 1.91783 A55 1.93881 -0.00001 0.00003 -0.00018 -0.00015 1.93866 A56 1.81225 -0.00001 0.00011 -0.00018 -0.00007 1.81218 A57 1.95225 -0.00002 0.00003 -0.00015 -0.00012 1.95213 A58 1.96462 0.00001 -0.00003 0.00009 0.00006 1.96468 A59 1.90133 -0.00000 0.00003 0.00007 0.00010 1.90143 A60 1.95112 0.00001 0.00009 0.00016 0.00026 1.95138 A61 1.94560 0.00003 0.00006 0.00025 0.00030 1.94591 A62 1.79618 0.00003 -0.00013 0.00037 0.00023 1.79641 A63 1.93993 -0.00001 -0.00012 -0.00034 -0.00046 1.93947 A64 1.92448 -0.00006 0.00006 -0.00050 -0.00044 1.92404 A65 2.14718 0.00006 -0.00002 0.00022 0.00020 2.14738 A66 2.14041 -0.00007 0.00008 -0.00029 -0.00021 2.14020 A67 1.99549 0.00001 -0.00006 0.00007 0.00001 1.99550 A68 2.10136 -0.00001 0.00001 0.00000 0.00002 2.10137 A69 2.21832 0.00001 -0.00005 0.00003 -0.00001 2.21831 A70 1.96350 0.00001 0.00004 -0.00004 -0.00000 1.96350 A71 2.15734 0.00003 -0.00003 0.00011 0.00008 2.15743 A72 1.99855 -0.00002 0.00002 -0.00006 -0.00003 1.99852 A73 2.12727 -0.00001 0.00000 -0.00005 -0.00005 2.12722 A74 2.09523 0.00000 -0.00001 -0.00001 -0.00002 2.09521 A75 2.06647 0.00001 -0.00001 0.00004 0.00004 2.06650 A76 2.12145 -0.00001 0.00001 -0.00003 -0.00002 2.12143 D1 -1.75042 -0.00005 -0.00269 -0.00055 -0.00325 -1.75367 D2 2.61396 0.00002 -0.00260 -0.00049 -0.00309 2.61087 D3 0.34885 -0.00002 -0.00270 -0.00062 -0.00331 0.34553 D4 3.13686 0.00011 0.00079 0.00000 0.00079 3.13765 D5 -1.25070 0.00005 0.00055 0.00013 0.00068 -1.25003 D6 0.98391 0.00003 0.00045 0.00005 0.00050 0.98441 D7 2.73385 -0.00011 -0.00026 -0.00080 -0.00106 2.73279 D8 0.80441 -0.00004 0.00006 -0.00090 -0.00084 0.80357 D9 -1.33070 -0.00002 0.00015 -0.00072 -0.00057 -1.33127 D10 -2.70927 -0.00008 -0.00195 -0.00066 -0.00261 -2.71187 D11 -0.89510 -0.00002 -0.00071 -0.00056 -0.00127 -0.89637 D12 1.37145 0.00008 -0.00100 -0.00049 -0.00149 1.36996 D13 -1.69919 0.00014 -0.02657 0.00046 -0.02611 -1.72530 D14 2.74821 -0.00005 -0.02628 0.00037 -0.02591 2.72229 D15 0.41351 -0.00006 -0.02660 0.00004 -0.02656 0.38695 D16 0.86357 -0.00002 0.00368 0.00277 0.00644 0.87001 D17 2.67908 0.00009 0.00210 0.00299 0.00509 2.68417 D18 -1.29322 -0.00000 0.00270 0.00314 0.00583 -1.28739 D19 -1.30099 -0.00013 -0.00006 0.00042 0.00036 -1.30063 D20 3.12561 -0.00001 0.00005 0.00081 0.00086 3.12647 D21 0.94103 -0.00008 -0.00008 0.00048 0.00040 0.94143 D22 0.80497 0.00004 -0.00023 0.00182 0.00159 0.80656 D23 2.68670 0.00002 -0.00009 0.00205 0.00196 2.68867 D24 -1.31457 0.00001 -0.00013 0.00205 0.00191 -1.31266 D25 -1.85238 0.00025 0.00475 0.00630 0.01105 -1.84133 D26 2.54966 0.00006 0.00473 0.00614 0.01087 2.56053 D27 0.23844 0.00016 0.00479 0.00624 0.01103 0.24947 D28 1.69441 0.00018 0.05113 0.00033 0.05146 1.74586 D29 -0.43550 0.00011 0.05285 0.00011 0.05296 -0.38254 D30 -2.50857 0.00007 0.05158 -0.00040 0.05119 -2.45738 D31 -2.36900 0.00002 -0.00089 0.00318 0.00229 -2.36671 D32 -0.40983 0.00002 -0.00083 0.00320 0.00236 -0.40747 D33 1.77573 0.00002 -0.00092 0.00327 0.00235 1.77808 D34 -2.61638 -0.00001 -0.00093 -0.00257 -0.00350 -2.61988 D35 1.69359 -0.00004 -0.00083 -0.00314 -0.00397 1.68963 D36 -0.46931 -0.00000 -0.00103 -0.00279 -0.00381 -0.47313 D37 -2.30096 0.00003 -0.00130 0.00205 0.00075 -2.30021 D38 -0.07486 0.00003 -0.00153 0.00235 0.00082 -0.07404 D39 1.96678 0.00002 -0.00140 0.00215 0.00075 1.96753 D40 2.47745 0.00013 0.00142 -0.00233 -0.00091 2.47654 D41 0.35587 -0.00002 0.00152 -0.00248 -0.00097 0.35490 D42 -1.69135 0.00002 0.00136 -0.00320 -0.00184 -1.69319 D43 1.15045 0.00002 0.00084 -0.00010 0.00074 1.15119 D44 -0.98985 0.00001 0.00103 -0.00051 0.00052 -0.98933 D45 -3.06573 0.00004 0.00085 0.00001 0.00086 -3.06486 D46 -1.87671 0.00001 0.00062 -0.00168 -0.00106 -1.87777 D47 2.26617 0.00000 0.00081 -0.00209 -0.00128 2.26489 D48 0.19030 0.00003 0.00064 -0.00157 -0.00094 0.18936 D49 0.09144 -0.00001 0.00011 -0.00074 -0.00063 0.09081 D50 -3.06526 0.00000 0.00019 -0.00072 -0.00053 -3.06578 D51 3.11748 -0.00001 0.00033 0.00086 0.00119 3.11867 D52 -0.03921 0.00000 0.00041 0.00088 0.00129 -0.03792 D53 3.06621 0.00002 0.00006 0.00165 0.00172 3.06793 D54 -0.08177 0.00001 0.00005 0.00122 0.00127 -0.08050 D55 0.04091 0.00001 -0.00015 0.00001 -0.00014 0.04077 D56 -3.10707 -0.00001 -0.00016 -0.00043 -0.00059 -3.10766 D57 -3.13584 -0.00000 -0.00045 -0.00180 -0.00225 -3.13809 D58 0.02079 -0.00001 -0.00053 -0.00183 -0.00235 0.01844 D59 -0.00925 0.00003 -0.00009 0.00084 0.00075 -0.00850 D60 -3.13581 0.00001 -0.00017 0.00082 0.00065 -3.13516 D61 3.13868 0.00003 0.00048 0.00193 0.00241 3.14109 D62 -0.00083 0.00002 0.00032 0.00166 0.00198 0.00115 D63 0.01222 -0.00000 0.00012 -0.00074 -0.00062 0.01160 D64 -3.12729 -0.00001 -0.00004 -0.00101 -0.00105 -3.12833 D65 1.15848 -0.00001 0.00280 -0.00103 0.00177 1.16025 D66 -3.06363 -0.00002 0.00281 -0.00120 0.00160 -3.06203 D67 -0.95090 0.00004 0.00254 -0.00037 0.00217 -0.94873 D68 -2.99968 -0.00002 0.00108 -0.00085 0.00023 -2.99944 D69 -0.93860 -0.00003 0.00109 -0.00101 0.00007 -0.93853 D70 1.17413 0.00003 0.00083 -0.00019 0.00064 1.17477 D71 -0.87601 -0.00002 0.00082 -0.00072 0.00011 -0.87590 D72 1.18507 -0.00003 0.00083 -0.00089 -0.00006 1.18501 D73 -2.98539 0.00003 0.00057 -0.00006 0.00051 -2.98487 D74 1.79875 -0.00002 0.00082 -0.00107 -0.00024 1.79850 D75 -0.23135 -0.00003 0.00091 -0.00126 -0.00035 -0.23170 D76 -2.35435 -0.00002 0.00085 -0.00117 -0.00032 -2.35467 D77 -2.33042 0.00004 0.00070 -0.00052 0.00018 -2.33024 D78 1.92267 0.00004 0.00078 -0.00071 0.00007 1.92274 D79 -0.20033 0.00004 0.00073 -0.00062 0.00010 -0.20022 D80 -0.27332 -0.00001 0.00083 -0.00107 -0.00024 -0.27355 D81 -2.30341 -0.00001 0.00091 -0.00126 -0.00035 -2.30376 D82 1.85678 -0.00001 0.00085 -0.00117 -0.00032 1.85646 D83 -2.55211 -0.00002 -0.00089 0.00111 0.00023 -2.55188 D84 -0.47914 0.00001 -0.00084 0.00152 0.00068 -0.47846 D85 1.58062 -0.00005 -0.00090 0.00098 0.00008 1.58070 D86 1.63926 0.00005 -0.00119 0.00173 0.00053 1.63979 D87 -2.57097 0.00007 -0.00114 0.00213 0.00099 -2.56997 D88 -0.51121 0.00002 -0.00120 0.00160 0.00039 -0.51081 D89 -0.49060 0.00000 -0.00068 0.00144 0.00076 -0.48984 D90 1.58236 0.00003 -0.00063 0.00185 0.00122 1.58358 D91 -2.64106 -0.00003 -0.00069 0.00131 0.00062 -2.64044 D92 0.46069 0.00001 -0.00000 -0.00008 -0.00009 0.46061 D93 -1.57717 -0.00001 -0.00000 -0.00044 -0.00045 -1.57761 D94 2.63542 0.00001 0.00019 -0.00002 0.00017 2.63559 D95 2.45847 0.00004 -0.00003 0.00024 0.00020 2.45867 D96 0.42061 0.00002 -0.00003 -0.00012 -0.00016 0.42045 D97 -1.64999 0.00005 0.00015 0.00030 0.00046 -1.64953 D98 -1.70999 0.00002 0.00006 -0.00001 0.00005 -1.70994 D99 2.53534 -0.00000 0.00006 -0.00037 -0.00031 2.53502 D100 0.46474 0.00002 0.00025 0.00005 0.00030 0.46504 D101 -3.14060 -0.00002 -0.00017 -0.00085 -0.00102 3.14156 D102 -0.00853 -0.00001 -0.00028 -0.00034 -0.00062 -0.00915 D103 -0.00127 -0.00000 -0.00000 -0.00055 -0.00055 -0.00182 D104 3.13081 0.00001 -0.00012 -0.00004 -0.00016 3.13065 D105 -0.01869 -0.00001 -0.00007 -0.00017 -0.00024 -0.01893 D106 3.13273 -0.00002 0.00005 -0.00070 -0.00065 3.13208 D107 3.12974 0.00001 -0.00005 0.00030 0.00024 3.12998 D108 -0.00202 -0.00000 0.00006 -0.00023 -0.00017 -0.00219 Item Value Threshold Converged? Maximum Force 0.000353 0.002500 YES RMS Force 0.000072 0.001667 YES Maximum Displacement 0.162178 0.010000 NO RMS Displacement 0.051321 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.882120 0.000000 3 P 2.760299 5.221719 0.000000 4 O 1.584427 1.698131 4.089119 0.000000 5 O 1.633555 3.743471 1.654116 2.566155 0.000000 6 O 4.015636 1.585078 6.534031 2.533170 4.974323 7 O 1.585442 4.052419 3.250574 2.482394 2.553118 8 O 3.163009 1.589291 5.585933 2.564186 4.400638 9 O 3.268425 5.304246 1.586730 4.599107 2.552331 10 O 4.065679 6.150979 1.590368 5.110460 2.556164 11 O 7.208274 6.387598 8.784790 5.951566 7.314771 12 O 6.456741 5.052908 7.912270 5.111042 6.353740 13 O 5.690485 4.250694 8.036274 4.215020 6.453489 14 O 1.498352 3.154379 3.130425 2.588319 2.556579 15 O 3.524728 1.472822 5.212428 2.614045 3.787431 16 O 3.095211 5.918024 1.487783 4.536293 2.555298 17 O 8.310311 6.148994 10.633247 6.738100 8.989485 18 O 11.378092 9.613415 13.948404 9.978793 12.414744 19 N 7.990332 6.505512 10.324771 6.551752 8.765847 20 N 9.668521 7.723150 12.159395 8.174736 10.565608 21 C 5.033850 2.643419 7.312922 3.465838 5.675794 22 C 6.869444 5.606214 9.046479 5.451038 7.490976 23 C 5.201042 3.528934 7.344900 3.659067 5.705074 24 C 7.279804 5.936264 9.168358 5.847095 7.594395 25 C 6.515390 4.821860 8.389160 5.018808 6.764058 26 C 8.557190 6.646490 10.957554 7.034910 9.346569 27 C 10.311276 8.615778 12.833768 8.900344 11.293894 28 C 8.633885 7.433603 10.989468 7.311489 9.507403 29 C 9.738575 8.410925 12.184094 8.417906 10.705442 30 H 2.125450 4.879778 2.769580 3.323767 2.597117 31 H 2.692867 2.146626 4.910474 2.634151 3.940513 32 H 4.567561 6.796893 2.140880 5.598026 3.105638 33 H 2.807600 4.688238 2.132198 4.123633 2.597205 34 H 6.979900 6.175578 8.354558 5.762034 6.896676 35 H 7.297453 5.741427 8.655829 5.957515 7.121163 36 H 10.204225 8.050474 12.709275 8.683329 11.096564 37 H 5.157560 2.691832 7.158884 3.680331 5.540025 38 H 5.958934 3.424962 8.334000 4.405199 6.711083 39 H 6.885263 6.070317 8.953689 5.613338 7.485963 40 H 4.433672 3.305018 6.399156 2.997984 4.781278 41 H 8.347454 6.848421 10.234465 6.887939 8.653593 42 H 7.190198 5.134777 9.142300 5.646250 7.499534 43 H 8.345655 7.507903 10.590689 7.138474 9.182887 44 H 10.347933 9.215684 12.775558 9.113237 11.356961 6 7 8 9 10 6 O 0.000000 7 O 4.778309 0.000000 8 O 2.449948 4.235464 0.000000 9 O 6.797034 4.155452 5.373190 0.000000 10 O 7.441006 4.578424 6.771068 2.468380 0.000000 11 O 5.509634 7.145693 7.714302 9.848210 9.014279 12 O 4.460969 6.974165 6.572221 8.680944 8.006523 13 O 2.923405 5.768552 5.194722 8.770710 8.768034 14 O 4.488582 2.649562 2.768105 2.888318 4.556485 15 O 2.625347 4.924980 2.659421 5.146152 5.825393 16 O 7.059474 2.829804 6.124399 2.658400 2.623607 17 O 4.665078 8.646874 7.018859 11.183582 11.235373 18 O 8.036074 11.258292 9.962567 14.560705 14.814599 19 N 5.037393 7.895054 7.303244 11.112246 11.019520 20 N 6.144706 9.738106 8.295482 12.754850 12.917267 21 C 1.451991 5.766129 3.805280 7.690130 7.982398 22 C 4.310783 6.792061 6.606386 9.913058 9.654663 23 C 2.450961 5.599195 4.795719 8.018836 7.916296 24 C 4.810996 7.380021 7.186686 10.058993 9.535314 25 C 3.820194 6.932796 6.179332 9.111161 8.729932 26 C 5.103297 8.680726 7.400419 11.594909 11.643612 27 C 7.044782 10.185417 9.070764 13.495405 13.662873 28 C 5.990414 8.310477 8.072907 11.841014 11.763771 29 C 6.906771 9.417621 8.903274 12.972283 13.018287 30 H 5.720057 0.989666 5.028909 3.809945 4.098672 31 H 3.297464 3.831350 0.986876 4.565907 6.184249 32 H 7.983333 4.782202 7.463527 3.275975 0.972411 33 H 6.190698 3.833999 4.545804 0.985829 3.307132 34 H 5.480447 7.062672 7.609789 9.399659 8.448521 35 H 5.150200 7.894007 7.256962 9.362651 8.648895 36 H 6.481942 10.396678 8.583347 13.212642 13.455327 37 H 2.090260 6.107136 4.020248 7.446234 7.666172 38 H 2.038636 6.646339 4.292265 8.641761 9.048016 39 H 4.907746 6.566325 7.031118 9.951298 9.565169 40 H 2.671846 4.779329 4.678661 7.194324 6.920903 41 H 5.646892 8.469792 8.073163 11.101461 10.559147 42 H 4.029179 7.732400 6.406212 9.729999 9.498780 43 H 6.185775 7.847522 8.163355 11.546746 11.358157 44 H 7.749806 9.888271 9.625268 13.605116 13.650516 11 12 13 14 15 11 O 0.000000 12 O 2.631155 0.000000 13 O 3.197472 3.546703 0.000000 14 O 8.512021 7.555877 6.667189 0.000000 15 O 6.700507 4.853621 5.078757 3.723543 0.000000 16 O 9.037315 8.579728 8.265325 3.559886 6.220609 17 O 4.355543 4.284853 3.006676 9.078624 6.605709 18 O 7.486854 8.538779 6.087548 12.053474 10.495618 19 N 3.587300 4.785981 2.355396 8.948847 7.291481 20 N 5.643483 6.336913 4.186902 10.399099 8.455123 21 C 4.578838 3.269383 2.406303 5.693191 3.068690 22 C 2.385323 3.618458 1.414770 7.955637 6.314187 23 C 3.111709 2.415094 1.429143 6.188303 4.012928 24 C 1.414658 2.465864 2.395096 8.431353 6.298196 25 C 2.427039 1.427821 2.379386 7.547211 4.962224 26 C 4.398846 4.978236 2.970665 9.373374 7.309120 27 C 6.299584 7.404640 4.920986 11.060770 9.490880 28 C 4.405578 6.015402 3.331059 9.597247 8.367416 29 C 5.668249 7.181897 4.479260 10.601401 9.379466 30 H 7.816309 7.667802 6.682233 2.983296 5.602217 31 H 8.282974 7.166386 5.923690 1.921125 3.003522 32 H 9.039065 8.259815 9.035051 5.220218 6.559137 33 H 9.718731 8.549088 8.337235 2.058679 4.677308 34 H 0.977162 1.969689 3.614797 8.286879 6.288985 35 H 3.179781 0.969262 4.300072 8.336405 5.378074 36 H 6.343725 6.728698 4.858770 10.846646 8.690554 37 H 4.927750 3.035337 3.350168 5.759726 2.545743 38 H 4.983058 3.845177 2.585884 6.497594 3.885011 39 H 2.336474 4.178673 2.065008 8.070369 6.860159 40 H 3.093753 2.440820 2.076574 5.579705 3.750969 41 H 2.078719 3.067151 3.239327 9.463772 7.146148 42 H 3.315547 2.090211 2.899575 8.079717 5.184899 43 H 4.213496 6.130304 3.461214 9.397027 8.489513 44 H 6.417751 8.121182 5.339276 11.212308 10.256549 16 17 18 19 20 16 O 0.000000 17 O 11.062880 0.000000 18 O 14.004408 4.569778 0.000000 19 N 10.454117 2.307052 4.061085 0.000000 20 N 12.375795 2.284317 2.286940 2.334284 0.000000 21 C 7.929837 3.579542 7.522602 4.331350 5.417019 22 C 9.212208 2.796591 5.528446 1.470045 3.693879 23 C 7.804636 3.342020 7.198748 3.467806 5.100257 24 C 9.504028 2.944406 6.417168 2.563113 4.405467 25 C 8.932154 2.940504 7.158480 3.458644 4.951249 26 C 11.229185 1.223770 3.591180 1.399238 1.378802 27 C 12.899318 3.619675 1.218527 2.845681 1.414520 28 C 10.944369 3.549042 3.576474 1.383139 2.675521 29 C 12.118049 4.070428 2.395930 2.408387 2.385978 30 H 1.985765 9.580099 12.186824 8.785557 10.683030 31 H 5.426187 7.930802 10.835848 8.095522 9.200151 32 H 2.659312 11.586137 15.069636 11.214345 13.212355 33 H 2.995548 10.710985 13.970536 10.674039 12.213184 34 H 8.730949 4.760363 8.283149 4.367020 6.323207 35 H 9.403236 4.432731 8.779323 5.248462 6.554200 36 H 13.009080 2.471622 2.482123 3.240789 1.014249 37 H 7.960243 4.176545 8.395447 5.203533 6.216643 38 H 8.921933 2.869941 6.739470 3.999563 4.644132 39 H 8.961939 3.842950 5.920172 2.052923 4.386178 40 H 6.837866 4.406475 8.107682 4.234812 6.081763 41 H 10.594950 2.731836 6.018380 2.634428 4.048913 42 H 9.763413 2.332591 6.832002 3.585192 4.555628 43 H 10.429691 4.384918 4.508673 2.081746 3.757274 44 H 12.597377 5.151984 2.704525 3.389330 3.376889 21 22 23 24 25 21 C 0.000000 22 C 3.569997 0.000000 23 C 1.516535 2.347595 0.000000 24 C 3.722699 1.545726 2.415091 0.000000 25 C 2.535942 2.435721 1.538682 1.548829 0.000000 26 C 4.242134 2.474586 3.777688 3.100000 3.583492 27 C 6.491860 4.312815 6.053443 5.243201 6.026512 28 C 5.506486 2.468580 4.623157 3.684134 4.752958 29 C 6.461649 3.732544 5.766970 4.857478 5.863234 30 H 6.676919 7.644138 6.472800 8.169140 7.742856 31 H 4.636406 7.318952 5.503381 7.885368 6.898359 32 H 8.476636 9.820560 8.248942 9.689656 9.013726 33 H 7.202558 9.553772 7.651679 9.807167 8.838801 34 H 4.497057 3.099235 3.123917 1.921288 2.309779 35 H 3.851707 4.247191 3.205932 2.926870 1.963972 36 H 5.705248 4.493114 5.601689 5.029868 5.373950 37 H 1.093952 4.368400 2.152776 4.174478 2.733411 38 H 1.091513 3.609501 2.148068 3.877988 2.841657 39 H 4.370996 1.094146 3.036726 2.144497 3.238184 40 H 2.158175 2.914672 1.098890 2.898076 2.156663 41 H 4.454489 2.203414 3.335686 1.097072 2.215096 42 H 2.605420 2.968354 2.183192 2.181024 1.090563 43 H 5.819118 2.580968 4.767944 3.829222 5.004036 44 H 7.412147 4.593491 6.681319 5.755535 6.838317 26 27 28 29 30 26 C 0.000000 27 C 2.518455 0.000000 28 C 2.418504 2.429782 0.000000 29 C 2.846726 1.454939 1.349410 0.000000 30 H 9.612966 11.107438 9.168318 10.291223 0.000000 31 H 8.284549 9.930100 8.814138 9.681069 4.496786 32 H 11.931504 13.899780 11.893096 13.171485 4.193415 33 H 11.106226 12.941579 11.388785 12.465307 3.657346 34 H 5.019616 7.100999 5.300416 6.559067 7.687679 35 H 5.251858 7.697501 6.520987 7.607664 8.575274 36 H 2.029011 2.072220 3.689673 3.306247 11.357812 37 H 5.021618 7.381821 6.449502 7.417407 6.947195 38 H 3.603149 5.791639 5.191280 5.970890 7.588999 39 H 3.338257 4.712376 2.461823 3.811068 7.353532 40 H 4.758652 6.934713 5.247334 6.480484 5.588596 41 H 2.887281 4.917889 3.719336 4.704389 9.264702 42 H 3.274997 5.788922 4.960547 5.893155 8.578534 43 H 3.359383 3.432186 1.084515 2.131415 8.645247 44 H 3.928276 2.187186 2.125590 1.081611 10.725436 31 32 33 34 35 31 H 0.000000 32 H 6.898306 0.000000 33 H 3.683206 4.102425 0.000000 34 H 8.137809 8.489174 9.332958 0.000000 35 H 7.879035 8.919382 9.251552 2.502743 0.000000 36 H 9.525300 13.803269 12.645683 6.938697 6.836837 37 H 4.778512 8.215798 7.023953 4.634475 3.465768 38 H 5.217279 9.556097 8.094441 5.030325 4.270542 39 H 7.646725 9.631429 9.639693 3.181349 4.880832 40 H 5.223630 7.204230 6.911446 2.941649 3.374788 41 H 8.821957 10.713600 10.845165 2.571597 3.211345 42 H 7.210353 9.852558 9.402906 3.237919 2.184751 43 H 8.815757 11.410842 11.142752 5.146431 6.730813 44 H 10.358451 13.758267 13.096789 7.347784 8.579007 36 37 38 39 40 36 H 0.000000 37 H 6.409703 0.000000 38 H 4.808606 1.793973 0.000000 39 H 5.284327 5.171313 4.550982 0.000000 40 H 6.645364 2.541482 3.056949 3.269471 0.000000 41 H 4.590410 4.848933 4.399132 2.816236 3.941487 42 H 4.788850 2.701667 2.539139 3.942369 3.030470 43 H 4.770925 6.764049 5.692115 2.099641 5.180234 44 H 4.219690 8.396470 6.960304 4.471981 7.313985 41 42 43 44 41 H 0.000000 42 H 2.393598 0.000000 43 H 4.042136 5.423776 0.000000 44 H 5.623151 6.933355 2.488130 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.409004 -0.701656 0.659435 2 15 0 -1.408853 -1.343766 -1.313813 3 15 0 -5.807006 0.665397 0.657447 4 8 0 -1.941824 -0.539598 0.083651 5 8 0 -4.227376 0.624111 0.168403 6 8 0 0.155339 -1.382394 -1.060269 7 8 0 -3.206686 -0.502993 2.219315 8 8 0 -1.803120 -2.853580 -1.012386 9 8 0 -6.524173 -0.394411 -0.280739 10 8 0 -6.352345 2.041886 0.076797 11 8 0 2.560381 3.334157 0.464848 12 8 0 1.382053 2.836153 -1.834394 13 8 0 2.207011 0.158709 0.340425 14 8 0 -4.122520 -1.930272 0.183560 15 8 0 -1.902264 -0.669757 -2.526851 16 8 0 -5.854399 0.492089 2.134341 17 8 0 4.586185 0.011915 -1.492083 18 8 0 7.901959 -1.882626 1.017744 19 7 0 4.511838 0.341705 0.790065 20 7 0 6.219852 -0.911850 -0.189817 21 6 0 1.036924 -0.411457 -1.683458 22 6 0 3.230696 1.059062 0.718586 23 6 0 1.408276 0.695787 -0.715993 24 6 0 3.174988 2.271636 -0.238403 25 6 0 2.250592 1.795272 -1.386201 26 6 0 5.068275 -0.178752 -0.383549 27 6 0 6.883125 -1.214223 1.022415 28 6 0 5.081394 0.073815 2.021696 29 6 0 6.209731 -0.648814 2.181596 30 1 0 -4.062801 -0.212133 2.621692 31 1 0 -2.743555 -2.916621 -0.719927 32 1 0 -6.451033 2.703260 0.782791 33 1 0 -5.988727 -1.221260 -0.319166 34 1 0 1.922945 3.726988 -0.163010 35 1 0 1.777197 3.251636 -2.615870 36 1 0 6.636567 -1.289903 -1.033693 37 1 0 0.550551 0.010559 -2.567808 38 1 0 1.931277 -0.967141 -1.971118 39 1 0 3.048959 1.432215 1.730951 40 1 0 0.501229 1.155325 -0.299282 41 1 0 4.172890 2.558192 -0.592869 42 1 0 2.845013 1.390227 -2.205915 43 1 0 4.549633 0.499813 2.865454 44 1 0 6.631188 -0.830828 3.160947 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2946349 0.0526789 0.0513685 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3708.4752422487 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17442394 A.U. after 11 cycles Convg = 0.7347D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000374031 RMS 0.000059392 Step number 62 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 1.04D-01 DXMaxT set to 3.87D-01 Eigenvalues --- 0.00167 0.00222 0.00369 0.00402 0.00423 Eigenvalues --- 0.00548 0.00660 0.00947 0.01113 0.01145 Eigenvalues --- 0.01771 0.01881 0.02379 0.02600 0.02618 Eigenvalues --- 0.02658 0.02762 0.02911 0.03032 0.03379 Eigenvalues --- 0.03563 0.03663 0.04297 0.04629 0.04772 Eigenvalues --- 0.04941 0.05287 0.05335 0.05484 0.05654 Eigenvalues --- 0.05775 0.05836 0.06193 0.06574 0.06782 Eigenvalues --- 0.07403 0.07874 0.08252 0.08661 0.10876 Eigenvalues --- 0.12021 0.13454 0.14074 0.14562 0.14792 Eigenvalues --- 0.15215 0.15379 0.15415 0.15667 0.15826 Eigenvalues --- 0.15977 0.15999 0.16029 0.16124 0.16217 Eigenvalues --- 0.16573 0.16950 0.17170 0.17623 0.17849 Eigenvalues --- 0.18130 0.18624 0.18691 0.20727 0.21030 Eigenvalues --- 0.21541 0.21912 0.22164 0.22395 0.22498 Eigenvalues --- 0.23390 0.23553 0.24119 0.24421 0.24828 Eigenvalues --- 0.25045 0.25387 0.26264 0.27669 0.28506 Eigenvalues --- 0.32047 0.33212 0.33729 0.33939 0.34026 Eigenvalues --- 0.34308 0.34684 0.35173 0.36692 0.37250 Eigenvalues --- 0.38819 0.40592 0.42867 0.43733 0.45446 Eigenvalues --- 0.47266 0.48492 0.49263 0.50642 0.51334 Eigenvalues --- 0.51625 0.52131 0.53347 0.54712 0.56473 Eigenvalues --- 0.61020 0.61146 0.62401 0.64505 0.74744 Eigenvalues --- 0.76028 0.77482 0.78423 0.82595 0.88667 Eigenvalues --- 0.92191 0.94033 0.95316 0.96901 0.97812 Eigenvalues --- 0.98834 0.99456 0.99928 1.00422 1.02441 Eigenvalues --- 1.059611000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.489 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.34631 0.22373 -0.61337 -0.11476 -0.12852 DIIS coeff's: 0.24264 0.08050 -0.06985 0.03067 0.04905 DIIS coeff's: -0.04641 Cosine: 0.813 > 0.500 Length: 1.245 GDIIS step was calculated using 11 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00483599 RMS(Int)= 0.00000934 Iteration 2 RMS(Cart)= 0.00001900 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000203 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99413 0.00015 0.00027 -0.00018 0.00009 2.99422 R2 3.08697 0.00037 0.00029 0.00021 0.00050 3.08747 R3 2.99605 -0.00008 -0.00010 -0.00014 -0.00024 2.99582 R4 2.83147 -0.00004 -0.00008 0.00004 -0.00004 2.83143 R5 3.20900 -0.00002 -0.00063 0.00013 -0.00050 3.20851 R6 2.99536 -0.00020 0.00003 -0.00026 -0.00023 2.99513 R7 3.00332 0.00004 0.00020 -0.00014 0.00007 3.00339 R8 2.78323 0.00003 0.00003 0.00000 0.00004 2.78327 R9 3.12583 0.00002 0.00023 0.00005 0.00028 3.12611 R10 2.99849 -0.00013 -0.00022 -0.00012 -0.00034 2.99815 R11 3.00536 0.00000 -0.00007 -0.00008 -0.00015 3.00521 R12 2.81150 -0.00003 0.00002 0.00001 0.00003 2.81153 R13 2.74386 0.00001 0.00011 -0.00009 0.00002 2.74388 R14 1.87020 -0.00001 0.00012 0.00000 0.00012 1.87032 R15 1.86492 0.00004 0.00003 -0.00005 -0.00002 1.86491 R16 1.86295 -0.00007 -0.00010 -0.00000 -0.00010 1.86284 R17 1.83759 0.00002 0.00002 -0.00002 0.00001 1.83760 R18 2.67332 0.00005 0.00026 -0.00022 0.00004 2.67336 R19 1.84657 -0.00002 0.00001 -0.00006 -0.00005 1.84652 R20 2.69819 -0.00011 -0.00010 -0.00023 -0.00033 2.69786 R21 1.83164 0.00001 -0.00000 0.00002 0.00002 1.83166 R22 2.67353 -0.00008 0.00010 -0.00021 -0.00011 2.67342 R23 2.70069 0.00008 0.00021 0.00004 0.00025 2.70094 R24 2.31259 0.00004 0.00008 -0.00002 0.00006 2.31265 R25 2.30268 -0.00000 0.00000 -0.00001 -0.00001 2.30267 R26 2.77798 0.00003 0.00020 -0.00007 0.00013 2.77811 R27 2.64418 -0.00007 0.00001 0.00001 0.00002 2.64419 R28 2.61375 -0.00001 0.00002 -0.00000 0.00002 2.61377 R29 2.60556 -0.00001 -0.00000 -0.00002 -0.00002 2.60554 R30 2.67306 0.00003 0.00004 -0.00002 0.00002 2.67308 R31 1.91665 0.00001 0.00003 -0.00002 0.00001 1.91666 R32 2.86584 0.00011 0.00013 0.00032 0.00045 2.86629 R33 2.06727 0.00001 -0.00004 -0.00001 -0.00005 2.06722 R34 2.06266 -0.00003 0.00002 -0.00004 -0.00002 2.06264 R35 2.92100 0.00005 -0.00010 0.00016 0.00006 2.92106 R36 2.06764 0.00002 -0.00004 0.00007 0.00003 2.06767 R37 2.90769 -0.00007 -0.00003 -0.00020 -0.00024 2.90745 R38 2.07660 0.00000 -0.00009 0.00002 -0.00007 2.07653 R39 2.92686 0.00002 -0.00033 0.00025 -0.00008 2.92678 R40 2.07317 -0.00002 -0.00000 -0.00004 -0.00004 2.07313 R41 2.06087 0.00009 -0.00016 0.00021 0.00005 2.06091 R42 2.74944 0.00001 -0.00003 -0.00001 -0.00004 2.74940 R43 2.55001 -0.00001 0.00001 -0.00004 -0.00003 2.54999 R44 2.04944 -0.00000 0.00002 -0.00002 0.00000 2.04944 R45 2.04395 0.00000 0.00003 -0.00002 0.00000 2.04395 A1 1.84591 -0.00005 -0.00036 0.00028 -0.00008 1.84583 A2 1.79934 -0.00003 0.00001 -0.00020 -0.00019 1.79915 A3 1.99261 0.00002 0.00029 0.00005 0.00034 1.99295 A4 1.83173 -0.00001 -0.00025 0.00011 -0.00013 1.83159 A5 1.90864 0.00005 -0.00014 -0.00005 -0.00019 1.90844 A6 2.06689 0.00001 0.00034 -0.00014 0.00020 2.06709 A7 1.76158 0.00007 -0.00003 0.00011 0.00008 1.76166 A8 1.78845 0.00005 -0.00004 0.00010 0.00006 1.78851 A9 1.93470 -0.00011 -0.00026 -0.00012 -0.00038 1.93432 A10 1.76330 -0.00014 0.00031 -0.00039 -0.00008 1.76322 A11 2.06405 0.00005 0.00004 -0.00005 -0.00001 2.06404 A12 2.10348 0.00008 -0.00002 0.00035 0.00033 2.10380 A13 1.81331 0.00018 0.00017 0.00046 0.00063 1.81394 A14 1.81431 -0.00002 0.00050 0.00021 0.00071 1.81502 A15 1.89758 -0.00009 -0.00053 -0.00031 -0.00084 1.89674 A16 1.77954 -0.00016 -0.00083 -0.00055 -0.00139 1.77816 A17 2.08833 -0.00001 0.00015 0.00009 0.00024 2.08858 A18 2.04017 0.00011 0.00058 0.00017 0.00076 2.04093 A19 2.14272 0.00010 -0.00001 0.00024 0.00023 2.14296 A20 1.99303 0.00037 -0.00015 0.00009 -0.00006 1.99298 A21 2.11088 0.00007 0.00009 0.00033 0.00042 2.11130 A22 1.90335 0.00004 -0.00052 0.00014 -0.00038 1.90297 A23 1.93189 -0.00008 0.00002 -0.00030 -0.00028 1.93161 A24 1.91534 0.00016 -0.00025 0.00036 0.00012 1.91546 A25 1.93735 0.00005 0.00029 0.00041 0.00070 1.93804 A26 1.83998 0.00004 0.00060 -0.00027 0.00034 1.84031 A27 1.89398 -0.00001 -0.00009 0.00005 -0.00004 1.89394 A28 1.94209 0.00002 0.00007 -0.00001 0.00007 1.94216 A29 2.07979 -0.00004 0.00022 0.00009 0.00031 2.08009 A30 2.09057 0.00001 -0.00011 -0.00008 -0.00020 2.09037 A31 2.10724 0.00002 -0.00002 -0.00002 -0.00004 2.10719 A32 2.24682 -0.00002 -0.00001 0.00000 -0.00001 2.24681 A33 2.00913 0.00001 0.00005 -0.00003 0.00002 2.00915 A34 2.02718 0.00001 -0.00003 0.00005 0.00002 2.02719 A35 1.94238 -0.00003 -0.00077 -0.00011 -0.00088 1.94150 A36 1.91238 0.00002 0.00027 -0.00038 -0.00010 1.91228 A37 1.84436 -0.00004 0.00062 -0.00043 0.00019 1.84456 A38 1.92083 0.00001 0.00010 0.00058 0.00069 1.92152 A39 1.91685 0.00007 -0.00033 0.00017 -0.00017 1.91668 A40 1.92585 -0.00003 0.00012 0.00013 0.00025 1.92610 A41 1.91032 -0.00001 0.00036 -0.00008 0.00028 1.91059 A42 1.88354 -0.00000 -0.00009 -0.00007 -0.00015 1.88338 A43 1.92215 0.00001 0.00009 -0.00009 -0.00000 1.92215 A44 2.03121 -0.00001 -0.00003 -0.00002 -0.00006 2.03116 A45 1.84023 0.00000 -0.00024 0.00007 -0.00017 1.84006 A46 1.87478 0.00000 -0.00009 0.00020 0.00011 1.87488 A47 1.91138 0.00001 -0.00050 0.00008 -0.00043 1.91095 A48 1.85934 -0.00003 -0.00011 -0.00002 -0.00012 1.85922 A49 1.91576 0.00000 0.00007 -0.00041 -0.00034 1.91543 A50 1.95831 0.00007 0.00057 0.00035 0.00092 1.95923 A51 1.92316 -0.00007 -0.00043 0.00014 -0.00029 1.92287 A52 1.89464 0.00002 0.00041 -0.00016 0.00025 1.89489 A53 1.87243 0.00003 0.00013 -0.00008 0.00005 1.87248 A54 1.91783 0.00002 0.00023 0.00003 0.00026 1.91809 A55 1.93866 -0.00002 -0.00024 -0.00015 -0.00039 1.93827 A56 1.81218 -0.00003 -0.00001 0.00000 -0.00000 1.81218 A57 1.95213 0.00001 -0.00014 0.00022 0.00008 1.95221 A58 1.96468 -0.00001 0.00005 -0.00001 0.00004 1.96472 A59 1.90143 -0.00002 0.00014 0.00003 0.00017 1.90160 A60 1.95138 -0.00000 0.00015 0.00009 0.00024 1.95162 A61 1.94591 -0.00000 0.00017 0.00011 0.00028 1.94619 A62 1.79641 0.00003 0.00014 -0.00016 -0.00002 1.79639 A63 1.93947 -0.00001 -0.00034 0.00004 -0.00031 1.93917 A64 1.92404 0.00001 -0.00026 -0.00013 -0.00039 1.92365 A65 2.14738 -0.00006 0.00010 -0.00009 0.00001 2.14739 A66 2.14020 0.00005 -0.00013 0.00009 -0.00004 2.14016 A67 1.99550 0.00001 0.00003 -0.00000 0.00003 1.99553 A68 2.10137 -0.00001 -0.00003 -0.00001 -0.00004 2.10133 A69 2.21831 0.00001 0.00003 0.00001 0.00004 2.21835 A70 1.96350 -0.00001 -0.00000 0.00000 0.00000 1.96350 A71 2.15743 -0.00001 0.00002 0.00001 0.00003 2.15746 A72 1.99852 0.00000 -0.00003 -0.00001 -0.00005 1.99847 A73 2.12722 0.00001 0.00001 0.00000 0.00001 2.12723 A74 2.09521 -0.00000 0.00000 -0.00001 -0.00000 2.09521 A75 2.06650 0.00000 0.00005 0.00001 0.00006 2.06656 A76 2.12143 0.00000 -0.00005 -0.00000 -0.00005 2.12138 D1 -1.75367 -0.00006 -0.00005 0.00047 0.00041 -1.75325 D2 2.61087 -0.00002 0.00034 0.00032 0.00066 2.61153 D3 0.34553 -0.00002 -0.00030 0.00062 0.00032 0.34585 D4 3.13765 0.00007 -0.00029 0.00088 0.00059 3.13825 D5 -1.25003 0.00002 -0.00051 0.00081 0.00030 -1.24973 D6 0.98441 0.00005 -0.00034 0.00068 0.00034 0.98476 D7 2.73279 -0.00008 0.00175 -0.00110 0.00065 2.73343 D8 0.80357 -0.00001 0.00222 -0.00137 0.00085 0.80442 D9 -1.33127 -0.00006 0.00238 -0.00130 0.00108 -1.33019 D10 -2.71187 0.00007 -0.00141 0.00075 -0.00066 -2.71253 D11 -0.89637 -0.00004 -0.00110 0.00039 -0.00071 -0.89708 D12 1.36996 0.00002 -0.00131 0.00081 -0.00050 1.36946 D13 -1.72530 0.00001 -0.00501 -0.00004 -0.00505 -1.73035 D14 2.72229 -0.00003 -0.00503 -0.00008 -0.00511 2.71718 D15 0.38695 -0.00005 -0.00532 -0.00015 -0.00547 0.38148 D16 0.87001 -0.00005 0.00252 -0.00051 0.00201 0.87202 D17 2.68417 0.00000 0.00257 -0.00047 0.00209 2.68626 D18 -1.28739 0.00001 0.00291 -0.00065 0.00226 -1.28513 D19 -1.30063 -0.00013 -0.00118 0.00030 -0.00088 -1.30151 D20 3.12647 -0.00001 -0.00050 0.00068 0.00018 3.12665 D21 0.94143 -0.00008 -0.00120 0.00052 -0.00068 0.94075 D22 0.80656 0.00001 0.00396 -0.00150 0.00246 0.80902 D23 2.68867 -0.00001 0.00427 -0.00132 0.00295 2.69162 D24 -1.31266 -0.00002 0.00443 -0.00152 0.00290 -1.30976 D25 -1.84133 0.00019 0.00882 0.00530 0.01412 -1.82720 D26 2.56053 0.00005 0.00877 0.00493 0.01369 2.57422 D27 0.24947 0.00013 0.00885 0.00516 0.01402 0.26348 D28 1.74586 -0.00007 0.00552 -0.00002 0.00550 1.75137 D29 -0.38254 -0.00007 0.00571 -0.00042 0.00529 -0.37725 D30 -2.45738 -0.00002 0.00507 -0.00014 0.00494 -2.45244 D31 -2.36671 0.00001 0.00154 -0.00076 0.00077 -2.36593 D32 -0.40747 0.00000 0.00171 -0.00079 0.00092 -0.40655 D33 1.77808 -0.00000 0.00177 -0.00089 0.00088 1.77896 D34 -2.61988 0.00001 -0.00087 -0.00096 -0.00182 -2.62170 D35 1.68963 -0.00001 -0.00119 -0.00083 -0.00202 1.68760 D36 -0.47313 -0.00001 -0.00109 -0.00081 -0.00190 -0.47503 D37 -2.30021 0.00002 0.00109 -0.00076 0.00033 -2.29988 D38 -0.07404 0.00001 0.00123 -0.00089 0.00034 -0.07371 D39 1.96753 0.00002 0.00112 -0.00074 0.00038 1.96790 D40 2.47654 0.00007 -0.00065 0.00145 0.00079 2.47733 D41 0.35490 0.00000 -0.00099 0.00099 0.00001 0.35490 D42 -1.69319 0.00000 -0.00146 0.00141 -0.00005 -1.69324 D43 1.15119 -0.00000 0.00024 -0.00000 0.00024 1.15143 D44 -0.98933 0.00001 0.00009 0.00018 0.00026 -0.98906 D45 -3.06486 0.00000 0.00039 -0.00011 0.00029 -3.06458 D46 -1.87777 0.00001 -0.00052 0.00007 -0.00045 -1.87823 D47 2.26489 0.00002 -0.00068 0.00025 -0.00043 2.26446 D48 0.18936 0.00002 -0.00037 -0.00004 -0.00041 0.18895 D49 0.09081 -0.00001 -0.00001 -0.00012 -0.00013 0.09068 D50 -3.06578 0.00001 0.00030 0.00001 0.00031 -3.06547 D51 3.11867 -0.00002 0.00076 -0.00020 0.00056 3.11923 D52 -0.03792 -0.00000 0.00107 -0.00006 0.00101 -0.03692 D53 3.06793 -0.00002 0.00033 0.00031 0.00064 3.06857 D54 -0.08050 -0.00001 0.00016 0.00039 0.00055 -0.07995 D55 0.04077 0.00000 -0.00046 0.00038 -0.00008 0.04068 D56 -3.10766 0.00001 -0.00063 0.00045 -0.00018 -3.10784 D57 -3.13809 0.00001 -0.00134 -0.00066 -0.00199 -3.14008 D58 0.01844 -0.00001 -0.00165 -0.00079 -0.00244 0.01600 D59 -0.00850 0.00002 0.00061 0.00094 0.00155 -0.00695 D60 -3.13516 0.00000 0.00030 0.00080 0.00110 -3.13406 D61 3.14109 0.00000 0.00106 0.00119 0.00225 -3.13985 D62 0.00115 0.00001 0.00139 0.00120 0.00259 0.00374 D63 0.01160 -0.00001 -0.00090 -0.00042 -0.00132 0.01029 D64 -3.12833 0.00000 -0.00058 -0.00041 -0.00098 -3.12932 D65 1.16025 -0.00004 -0.00018 -0.00022 -0.00040 1.15985 D66 -3.06203 -0.00003 -0.00029 0.00002 -0.00026 -3.06229 D67 -0.94873 -0.00001 0.00032 0.00015 0.00048 -0.94825 D68 -2.99944 -0.00003 -0.00027 -0.00037 -0.00065 -3.00009 D69 -0.93853 -0.00002 -0.00037 -0.00014 -0.00051 -0.93904 D70 1.17477 -0.00000 0.00023 -0.00000 0.00023 1.17499 D71 -0.87590 -0.00001 -0.00027 0.00028 -0.00000 -0.87590 D72 1.18501 -0.00000 -0.00038 0.00051 0.00013 1.18515 D73 -2.98487 0.00002 0.00023 0.00064 0.00087 -2.98400 D74 1.79850 0.00001 -0.00069 0.00048 -0.00021 1.79829 D75 -0.23170 -0.00001 -0.00100 0.00048 -0.00052 -0.23223 D76 -2.35467 0.00001 -0.00098 0.00037 -0.00061 -2.35528 D77 -2.33024 -0.00000 -0.00030 0.00030 -0.00001 -2.33025 D78 1.92274 -0.00003 -0.00062 0.00029 -0.00032 1.92242 D79 -0.20022 -0.00001 -0.00060 0.00019 -0.00041 -0.20063 D80 -0.27355 0.00000 -0.00070 0.00051 -0.00018 -0.27374 D81 -2.30376 -0.00002 -0.00101 0.00051 -0.00050 -2.30426 D82 1.85646 -0.00000 -0.00099 0.00041 -0.00058 1.85588 D83 -2.55188 -0.00002 -0.00004 -0.00063 -0.00067 -2.55255 D84 -0.47846 -0.00001 0.00027 -0.00059 -0.00032 -0.47878 D85 1.58070 0.00001 -0.00011 -0.00082 -0.00093 1.57977 D86 1.63979 -0.00005 0.00032 -0.00091 -0.00059 1.63920 D87 -2.56997 -0.00005 0.00063 -0.00087 -0.00025 -2.57022 D88 -0.51081 -0.00002 0.00024 -0.00110 -0.00086 -0.51167 D89 -0.48984 -0.00002 0.00020 -0.00120 -0.00100 -0.49084 D90 1.58358 -0.00002 0.00051 -0.00117 -0.00065 1.58293 D91 -2.64044 0.00000 0.00013 -0.00139 -0.00126 -2.64170 D92 0.46061 -0.00001 0.00054 0.00014 0.00068 0.46129 D93 -1.57761 -0.00000 0.00023 0.00015 0.00038 -1.57723 D94 2.63559 -0.00002 0.00067 0.00026 0.00093 2.63652 D95 2.45867 0.00002 0.00078 0.00007 0.00085 2.45952 D96 0.42045 0.00003 0.00047 0.00008 0.00055 0.42100 D97 -1.64953 0.00001 0.00092 0.00018 0.00110 -1.64843 D98 -1.70994 0.00001 0.00064 0.00032 0.00096 -1.70898 D99 2.53502 0.00001 0.00033 0.00033 0.00067 2.53569 D100 0.46504 0.00000 0.00078 0.00044 0.00121 0.46625 D101 3.14156 0.00000 -0.00021 -0.00077 -0.00098 3.14058 D102 -0.00915 0.00001 0.00025 -0.00056 -0.00031 -0.00946 D103 -0.00182 -0.00001 -0.00056 -0.00078 -0.00134 -0.00316 D104 3.13065 -0.00001 -0.00010 -0.00057 -0.00068 3.12997 D105 -0.01893 0.00001 0.00020 0.00009 0.00029 -0.01864 D106 3.13208 0.00000 -0.00028 -0.00012 -0.00040 3.13168 D107 3.12998 0.00000 0.00038 0.00001 0.00039 3.13037 D108 -0.00219 -0.00000 -0.00010 -0.00020 -0.00030 -0.00249 Item Value Threshold Converged? Maximum Force 0.000374 0.002500 YES RMS Force 0.000059 0.001667 YES Maximum Displacement 0.019975 0.010000 NO RMS Displacement 0.004833 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.882111 0.000000 3 P 2.760593 5.222035 0.000000 4 O 1.584475 1.697868 4.089395 0.000000 5 O 1.633818 3.743313 1.654264 2.566326 0.000000 6 O 4.015694 1.584954 6.534125 2.532955 4.974040 7 O 1.585318 4.052211 3.250404 2.482148 2.553099 8 O 3.163513 1.589326 5.587173 2.564063 4.401209 9 O 3.269869 5.306335 1.586551 4.600744 2.552934 10 O 4.066458 6.151786 1.590290 5.111473 2.556929 11 O 7.219248 6.390658 8.798961 5.959941 7.327776 12 O 6.465551 5.056299 7.922853 5.118529 6.363830 13 O 5.698805 4.252526 8.045498 4.222145 6.462198 14 O 1.498329 3.155111 3.130633 2.588626 2.556604 15 O 3.524105 1.472841 5.211943 2.613496 3.786345 16 O 3.094053 5.916921 1.487797 4.535002 2.554664 17 O 8.317481 6.150867 10.641119 6.744889 8.997069 18 O 11.386871 9.615765 13.958491 9.986351 12.424029 19 N 7.999246 6.507073 10.335456 6.559072 8.775695 20 N 9.675663 7.724162 12.167737 8.181069 10.573426 21 C 5.036718 2.643631 7.315737 3.468915 5.678490 22 C 6.879097 5.608321 9.058003 5.458889 7.501688 23 C 5.208740 3.531494 7.353101 3.666170 5.713026 24 C 7.289375 5.938807 9.180037 5.854988 7.605315 25 C 6.523510 4.824554 8.398517 5.026047 6.773050 26 C 8.565014 6.648104 10.966521 7.041873 9.355017 27 C 10.319888 8.617688 12.843857 8.907645 11.303166 28 C 8.643533 7.435276 11.001348 7.318985 9.518112 29 C 9.747922 8.412663 12.195530 8.425298 10.715733 30 H 2.125118 4.879488 2.769030 3.323586 2.597024 31 H 2.694227 2.146463 4.912228 2.634768 3.941580 32 H 4.563680 6.790587 2.141282 5.591650 3.100353 33 H 2.810176 4.692318 2.132080 4.126954 2.599041 34 H 6.989742 6.178403 8.367584 5.769452 6.908657 35 H 7.306487 5.745816 8.666652 5.965403 7.131462 36 H 10.211210 8.052048 12.717004 8.689870 11.103944 37 H 5.158691 2.691139 7.159898 3.681898 5.540979 38 H 5.960786 3.423865 8.335874 4.407474 6.712966 39 H 6.896346 6.072793 8.967411 5.621763 7.498491 40 H 4.442904 3.308608 6.409093 3.006174 4.791048 41 H 8.356785 6.850956 10.245904 6.895734 8.664239 42 H 7.196944 5.136904 9.150071 5.652568 7.507049 43 H 8.355993 7.509563 10.603817 7.146017 9.194521 44 H 10.357774 9.217604 12.787808 9.120764 11.367821 6 7 8 9 10 6 O 0.000000 7 O 4.778237 0.000000 8 O 2.449794 4.235923 0.000000 9 O 6.798942 4.156264 5.376409 0.000000 10 O 7.441588 4.578739 6.772525 2.466794 0.000000 11 O 5.508394 7.158061 7.716611 9.861528 9.030535 12 O 4.461046 6.983312 6.574781 8.691299 8.018735 13 O 2.922119 5.778761 5.195417 8.779769 8.778129 14 O 4.489440 2.649593 2.769585 2.890041 4.556762 15 O 2.625248 4.924114 2.659714 5.147381 5.825373 16 O 7.058093 2.828096 6.124251 2.658445 2.624162 17 O 4.666844 8.656510 7.018374 11.190568 11.244405 18 O 8.038277 11.270667 9.962661 14.569650 14.825744 19 N 5.036818 7.906903 7.302959 11.121970 11.031547 20 N 6.145540 9.748447 8.293861 12.761995 12.926901 21 C 1.452001 5.769766 3.804233 7.693494 7.985928 22 C 4.309637 6.804066 6.607143 9.923854 9.667540 23 C 2.450430 5.607734 4.797289 8.027214 7.925317 24 C 4.810333 7.391324 7.187933 10.069891 9.548686 25 C 3.820288 6.941951 6.180693 9.120180 8.740667 26 C 5.104176 8.691398 7.399733 11.602884 11.653821 27 C 7.046098 10.197501 9.070416 13.504366 13.674136 28 C 5.989700 8.323475 8.072907 11.851879 11.776981 29 C 6.906859 9.430517 8.903108 12.982637 13.030996 30 H 5.719978 0.989729 5.029217 3.809832 4.098703 31 H 3.297601 3.833192 0.986867 4.569172 6.185883 32 H 7.975602 4.778278 7.460175 3.278080 0.972415 33 H 6.194648 3.835393 4.550544 0.985775 3.306369 34 H 5.479026 7.073161 7.612034 9.412096 8.463799 35 H 5.151653 7.903179 7.260300 9.373358 8.661470 36 H 6.484119 10.406807 8.582217 13.219191 13.464187 37 H 2.090176 6.108883 4.018458 7.447741 7.668012 38 H 2.038780 6.649649 4.289013 8.643655 9.050795 39 H 4.906108 6.579985 7.032595 9.964185 9.580361 40 H 2.670636 4.788399 4.681866 7.204782 6.931593 41 H 5.646875 8.481084 8.074141 11.111941 10.572384 42 H 4.029860 7.740352 6.406450 9.737333 9.507988 43 H 6.184232 7.861273 8.163754 11.558891 11.372658 44 H 7.749865 9.901811 9.625491 13.616314 13.664016 11 12 13 14 15 11 O 0.000000 12 O 2.631886 0.000000 13 O 3.197268 3.546793 0.000000 14 O 8.521589 7.563688 6.674078 0.000000 15 O 6.703457 4.856746 5.079783 3.723669 0.000000 16 O 9.051159 8.589461 8.274149 3.558935 6.218977 17 O 4.355928 4.284521 3.007592 9.083725 6.606370 18 O 7.486249 8.538281 6.088819 12.060082 10.496703 19 N 3.587408 4.785889 2.355634 8.955740 7.292242 20 N 5.643756 6.336676 4.187458 10.403873 8.455075 21 C 4.579269 3.269915 2.406243 5.695343 3.068001 22 C 2.385407 3.618721 1.414711 7.963522 6.315684 23 C 3.111553 2.414995 1.429277 6.194923 4.014563 24 C 1.414679 2.465885 2.394942 8.439274 6.300245 25 C 2.427239 1.427646 2.379280 7.553971 4.964311 26 C 4.399062 4.977990 2.971392 9.379047 7.309666 27 C 6.299236 7.404294 4.921966 11.067200 9.491678 28 C 4.405350 6.015346 3.331388 9.604943 8.368364 29 C 5.667880 7.181712 4.479889 10.608720 9.380338 30 H 7.830591 7.678046 6.693151 2.982661 5.601187 31 H 8.288136 7.170628 5.926843 1.923150 3.002796 32 H 9.044246 8.260347 9.035640 5.218867 6.551658 33 H 9.732829 8.560904 8.347541 2.061279 4.680763 34 H 0.977137 1.970787 3.614297 8.295644 6.291947 35 H 3.179391 0.969272 4.299996 8.344589 5.382521 36 H 6.343802 6.728292 4.859772 10.851267 8.690837 37 H 4.929352 3.037044 3.350525 5.760190 2.544089 38 H 4.983713 3.845713 2.585543 6.498087 3.883116 39 H 2.336720 4.179474 2.064969 8.079748 6.862283 40 H 3.093330 2.441340 2.076422 5.588163 3.754053 41 H 2.078452 3.066777 3.239395 9.471330 7.148096 42 H 3.315714 2.090271 2.898814 8.084938 5.186466 43 H 4.213131 6.130347 3.461206 9.405600 8.490650 44 H 6.417118 8.120963 5.339926 11.220260 10.257644 16 17 18 19 20 16 O 0.000000 17 O 11.070773 0.000000 18 O 14.015148 4.569751 0.000000 19 N 10.465018 2.307094 4.061085 0.000000 20 N 12.384471 2.284308 2.286922 2.334308 0.000000 21 C 7.931783 3.581317 7.524557 4.331779 5.418067 22 C 9.223654 2.797035 5.528581 1.470114 3.694084 23 C 7.812059 3.342873 7.199868 3.468029 5.100803 24 C 9.515442 2.944777 6.416788 2.563153 4.405769 25 C 8.940895 2.940710 7.158378 3.458480 4.951313 26 C 11.238324 1.223799 3.591155 1.399246 1.378792 27 C 12.909950 3.619685 1.218523 2.845692 1.414531 28 C 10.956738 3.549074 3.576451 1.383147 2.675498 29 C 12.130099 4.070450 2.395928 2.408404 2.385971 30 H 1.983787 9.590352 12.200246 8.798609 10.694248 31 H 5.427067 7.931688 10.837889 8.097790 9.200296 32 H 2.662412 11.585577 15.072491 11.217086 13.213154 33 H 2.994557 10.719258 13.980245 10.684603 12.221220 34 H 8.743259 4.761065 8.282831 4.367164 6.323740 35 H 9.413121 4.431820 8.777649 5.247482 6.553177 36 H 13.017155 2.471604 2.482106 3.240818 1.014255 37 H 7.960419 4.178595 8.397437 5.204481 6.217956 38 H 8.923180 2.872077 6.741459 3.999871 4.645217 39 H 8.975749 3.843288 5.919887 2.052865 4.386128 40 H 6.846562 4.407212 8.108578 4.234844 6.082129 41 H 10.606294 2.732287 6.017657 2.634545 4.049448 42 H 9.770615 2.331641 6.830807 3.583943 4.554608 43 H 10.443418 4.384946 4.508666 2.081723 3.757247 44 H 12.610406 5.152012 2.704594 3.389324 3.376905 21 22 23 24 25 21 C 0.000000 22 C 3.570272 0.000000 23 C 1.516773 2.347714 0.000000 24 C 3.723331 1.545757 2.414941 0.000000 25 C 2.536817 2.435709 1.538557 1.548784 0.000000 26 C 4.243354 2.474877 3.778326 3.100218 3.583529 27 C 6.493334 4.312935 6.054306 5.242997 6.026433 28 C 5.506904 2.468507 4.623468 3.683930 4.752751 29 C 6.462492 3.732533 5.767531 4.857226 5.863063 30 H 6.680652 7.657396 6.481889 8.181809 7.752893 31 H 4.636073 7.322441 5.506800 7.888998 6.901423 32 H 8.470870 9.823603 8.247667 9.692254 9.013509 33 H 7.207771 9.565502 7.661676 9.819123 8.849275 34 H 4.497336 3.099208 3.123416 1.921522 2.310197 35 H 3.853384 4.246697 3.206179 2.925972 1.963798 36 H 5.707065 4.493406 5.602621 5.030019 5.374065 37 H 1.093926 4.369399 2.153465 4.176152 2.735407 38 H 1.091502 3.609677 2.148146 3.878869 2.842640 39 H 4.371178 1.094163 3.037008 2.144617 3.238416 40 H 2.158143 2.914565 1.098851 2.897725 2.156713 41 H 4.455583 2.203482 3.335705 1.097051 2.215066 42 H 2.606492 2.967537 2.182881 2.180720 1.090588 43 H 5.819103 2.580716 4.768002 3.828883 5.003731 44 H 7.413004 4.593395 6.681904 5.755103 6.838078 26 27 28 29 30 26 C 0.000000 27 C 2.518451 0.000000 28 C 2.418490 2.429748 0.000000 29 C 2.846717 1.454918 1.349395 0.000000 30 H 9.624492 11.120621 9.182820 10.305560 0.000000 31 H 8.285741 9.931888 8.817068 9.683621 4.498299 32 H 11.932419 13.902538 11.897584 13.175813 4.191139 33 H 11.115243 12.951292 11.400238 12.476214 3.657225 34 H 5.020061 7.100887 5.300196 6.558800 7.699987 35 H 5.250834 7.696076 6.519878 7.606358 8.585492 36 H 2.029019 2.072246 3.689668 3.306253 11.368606 37 H 5.023156 7.383451 6.450369 7.418551 6.948964 38 H 3.604451 5.793102 5.191513 5.971588 7.592358 39 H 3.338355 4.712116 2.461453 3.810677 7.368889 40 H 4.759117 6.935342 5.247400 6.480788 5.598387 41 H 2.887598 4.917507 3.719056 4.703996 9.277377 42 H 3.273872 5.787739 4.959295 5.891900 8.587186 43 H 3.359360 3.432158 1.084515 2.131409 8.660848 44 H 3.928272 2.187206 2.125550 1.081614 10.740636 31 32 33 34 35 31 H 0.000000 32 H 6.896731 0.000000 33 H 3.687720 4.103761 0.000000 34 H 8.142597 8.492809 9.346305 0.000000 35 H 7.883747 8.920144 9.263782 2.503171 0.000000 36 H 9.525482 13.803293 12.653280 6.939131 6.835636 37 H 4.776741 8.208204 7.027434 4.636074 3.469174 38 H 5.214643 9.550049 8.097939 5.031019 4.272162 39 H 7.651471 9.637025 9.653223 3.181358 4.880693 40 H 5.229081 7.204057 6.923532 2.940687 3.375651 41 H 8.825116 10.716049 10.856702 2.571877 3.209785 42 H 7.211813 9.851144 9.411726 3.238801 2.185197 43 H 8.819510 11.416801 11.155308 5.145941 6.729782 44 H 10.361617 13.763759 13.108387 7.347224 8.577574 36 37 38 39 40 36 H 0.000000 37 H 6.411622 0.000000 38 H 4.810641 1.794097 0.000000 39 H 5.284346 5.172303 4.550964 0.000000 40 H 6.646136 2.542076 3.056798 3.269553 0.000000 41 H 4.590585 4.851074 4.400699 2.816169 3.941218 42 H 4.787940 2.704209 2.540296 3.941829 3.030561 43 H 4.770919 6.764574 5.691884 2.099072 5.180029 44 H 4.219730 8.397602 6.960994 4.471448 7.314291 41 42 43 44 41 H 0.000000 42 H 2.393443 0.000000 43 H 4.041712 5.422533 0.000000 44 H 5.622489 6.932063 2.488082 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.413862 -0.704395 0.656721 2 15 0 -1.409201 -1.335283 -1.315556 3 15 0 -5.813258 0.660807 0.656641 4 8 0 -1.945739 -0.538335 0.084356 5 8 0 -4.232768 0.622813 0.169611 6 8 0 0.154515 -1.372610 -1.059662 7 8 0 -3.214452 -0.511692 2.217597 8 8 0 -1.801462 -2.847124 -1.021579 9 8 0 -6.529218 -0.394668 -0.287032 10 8 0 -6.360057 2.038667 0.080850 11 8 0 2.568280 3.333006 0.480897 12 8 0 1.387976 2.846448 -1.820618 13 8 0 2.210427 0.158833 0.342723 14 8 0 -4.125610 -1.931540 0.174519 15 8 0 -1.901725 -0.656141 -2.526112 16 8 0 -5.861372 0.480647 2.132706 17 8 0 4.588560 0.016950 -1.493022 18 8 0 7.905743 -1.890047 1.005434 19 7 0 4.516239 0.336511 0.790688 20 7 0 6.221843 -0.914952 -0.196099 21 6 0 1.036795 -0.401588 -1.681758 22 6 0 3.235878 1.055843 0.723813 23 6 0 1.411472 0.701735 -0.710729 24 6 0 3.180771 2.272787 -0.227699 25 6 0 2.254966 1.802621 -1.376856 26 6 0 5.071247 -0.179251 -0.385682 27 6 0 6.886852 -1.221776 1.014074 28 6 0 5.086826 0.062937 2.020601 29 6 0 6.214789 -0.661159 2.176325 30 1 0 -4.071954 -0.223974 2.619433 31 1 0 -2.742828 -2.912978 -0.732786 32 1 0 -6.448702 2.701481 0.786832 33 1 0 -5.994816 -1.222053 -0.327045 34 1 0 1.930139 3.729212 -0.144078 35 1 0 1.784342 3.265472 -2.599592 36 1 0 6.638068 -1.288807 -1.042091 37 1 0 0.549558 0.023680 -2.564039 38 1 0 1.929830 -0.957878 -1.972283 39 1 0 3.055873 1.424621 1.738108 40 1 0 0.505661 1.160759 -0.290875 41 1 0 4.178666 2.559932 -0.581636 42 1 0 2.848605 1.399646 -2.198189 43 1 0 4.556221 0.485785 2.866668 44 1 0 6.637221 -0.847315 3.154479 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2949987 0.0525981 0.0512827 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3707.5878909209 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) SCF Done: E(RB+HF-LYP) = -2614.17442722 A.U. after 8 cycles Convg = 0.9880D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000283217 RMS 0.000047582 Step number 63 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.91D+00 RLast= 2.94D-02 DXMaxT set to 3.87D-01 Eigenvalues --- 0.00176 0.00201 0.00351 0.00366 0.00430 Eigenvalues --- 0.00546 0.00594 0.00941 0.01100 0.01119 Eigenvalues --- 0.01523 0.01873 0.02376 0.02596 0.02616 Eigenvalues --- 0.02644 0.02738 0.02839 0.03028 0.03385 Eigenvalues --- 0.03505 0.03603 0.04307 0.04565 0.04783 Eigenvalues --- 0.04927 0.05300 0.05349 0.05486 0.05654 Eigenvalues --- 0.05792 0.05833 0.06220 0.06576 0.06781 Eigenvalues --- 0.07409 0.07931 0.08158 0.08654 0.10954 Eigenvalues --- 0.12043 0.13463 0.14253 0.14508 0.14915 Eigenvalues --- 0.15073 0.15299 0.15470 0.15624 0.15833 Eigenvalues --- 0.15982 0.15986 0.16074 0.16179 0.16217 Eigenvalues --- 0.16557 0.16935 0.17254 0.17385 0.17758 Eigenvalues --- 0.18117 0.18641 0.19098 0.20417 0.20978 Eigenvalues --- 0.21578 0.21863 0.22249 0.22415 0.22589 Eigenvalues --- 0.23487 0.23539 0.23720 0.24285 0.24902 Eigenvalues --- 0.25038 0.25290 0.26261 0.27653 0.28821 Eigenvalues --- 0.30738 0.33012 0.33743 0.33968 0.33996 Eigenvalues --- 0.34311 0.34526 0.35170 0.36703 0.37366 Eigenvalues --- 0.38760 0.40445 0.43034 0.43753 0.45500 Eigenvalues --- 0.47732 0.48492 0.49320 0.50710 0.51336 Eigenvalues --- 0.51824 0.52186 0.53558 0.54987 0.56761 Eigenvalues --- 0.61025 0.61395 0.62397 0.64491 0.74934 Eigenvalues --- 0.76241 0.77651 0.78258 0.82177 0.88219 Eigenvalues --- 0.91699 0.94079 0.95338 0.96927 0.97901 Eigenvalues --- 0.99011 0.99431 0.99803 1.00395 1.01692 Eigenvalues --- 1.044601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.003 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.78961 -0.93200 0.33258 -0.19841 -0.23509 DIIS coeff's: 0.11822 0.11202 -0.00175 -0.08060 0.09488 DIIS coeff's: 0.05225 -0.05171 Cosine: 0.703 > 0.500 Length: 0.995 GDIIS step was calculated using 12 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00560594 RMS(Int)= 0.00001168 Iteration 2 RMS(Cart)= 0.00002412 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000277 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99422 0.00012 0.00023 -0.00002 0.00021 2.99443 R2 3.08747 0.00027 0.00057 0.00015 0.00072 3.08819 R3 2.99582 0.00001 -0.00023 -0.00007 -0.00030 2.99551 R4 2.83143 -0.00006 -0.00010 -0.00001 -0.00011 2.83132 R5 3.20851 -0.00002 -0.00043 -0.00008 -0.00051 3.20799 R6 2.99513 -0.00015 -0.00017 -0.00021 -0.00038 2.99475 R7 3.00339 0.00007 0.00012 0.00004 0.00016 3.00355 R8 2.78327 0.00002 0.00005 0.00000 0.00006 2.78332 R9 3.12611 -0.00007 0.00011 -0.00004 0.00007 3.12618 R10 2.99815 -0.00005 -0.00027 -0.00008 -0.00034 2.99780 R11 3.00521 0.00003 -0.00012 -0.00004 -0.00016 3.00506 R12 2.81153 -0.00002 0.00003 0.00001 0.00004 2.81157 R13 2.74388 0.00000 0.00008 -0.00009 -0.00000 2.74388 R14 1.87032 -0.00002 0.00016 -0.00004 0.00012 1.87044 R15 1.86491 0.00002 0.00013 -0.00010 0.00003 1.86494 R16 1.86284 -0.00008 -0.00022 0.00001 -0.00021 1.86263 R17 1.83760 0.00000 0.00003 -0.00004 -0.00001 1.83759 R18 2.67336 0.00004 0.00014 -0.00003 0.00010 2.67346 R19 1.84652 -0.00001 -0.00003 0.00001 -0.00002 1.84650 R20 2.69786 -0.00004 -0.00024 -0.00008 -0.00032 2.69754 R21 1.83166 0.00001 0.00001 0.00001 0.00002 1.83168 R22 2.67342 -0.00007 -0.00001 -0.00008 -0.00009 2.67332 R23 2.70094 0.00005 0.00025 -0.00005 0.00020 2.70114 R24 2.31265 -0.00001 0.00006 -0.00006 -0.00000 2.31264 R25 2.30267 0.00000 -0.00001 0.00000 -0.00000 2.30267 R26 2.77811 0.00001 0.00020 -0.00015 0.00005 2.77816 R27 2.64419 -0.00009 0.00000 0.00000 0.00001 2.64420 R28 2.61377 -0.00000 0.00001 0.00001 0.00002 2.61379 R29 2.60554 -0.00000 -0.00002 -0.00003 -0.00005 2.60549 R30 2.67308 0.00003 0.00004 -0.00002 0.00003 2.67310 R31 1.91666 -0.00000 0.00003 -0.00003 -0.00001 1.91666 R32 2.86629 -0.00004 0.00037 -0.00045 -0.00008 2.86621 R33 2.06722 0.00001 -0.00003 -0.00002 -0.00005 2.06717 R34 2.06264 -0.00002 -0.00001 0.00002 0.00001 2.06265 R35 2.92106 0.00004 0.00010 0.00004 0.00014 2.92120 R36 2.06767 0.00001 0.00003 0.00000 0.00004 2.06771 R37 2.90745 -0.00006 -0.00028 -0.00012 -0.00039 2.90706 R38 2.07653 0.00003 -0.00007 0.00010 0.00003 2.07655 R39 2.92678 0.00002 -0.00009 0.00008 -0.00001 2.92676 R40 2.07313 -0.00001 -0.00003 -0.00004 -0.00007 2.07306 R41 2.06091 0.00009 0.00003 0.00010 0.00012 2.06104 R42 2.74940 0.00002 -0.00003 0.00000 -0.00002 2.74937 R43 2.54999 0.00001 -0.00002 0.00001 -0.00001 2.54998 R44 2.04944 -0.00001 0.00001 -0.00003 -0.00001 2.04942 R45 2.04395 -0.00000 0.00002 -0.00003 -0.00001 2.04394 A1 1.84583 -0.00006 -0.00018 -0.00015 -0.00033 1.84550 A2 1.79915 0.00000 -0.00011 0.00010 -0.00001 1.79914 A3 1.99295 -0.00005 0.00024 -0.00006 0.00018 1.99313 A4 1.83159 0.00001 -0.00013 0.00003 -0.00011 1.83148 A5 1.90844 0.00007 -0.00016 0.00000 -0.00016 1.90828 A6 2.06709 0.00002 0.00027 0.00007 0.00034 2.06743 A7 1.76166 0.00006 0.00030 -0.00004 0.00027 1.76193 A8 1.78851 -0.00005 0.00002 -0.00008 -0.00006 1.78845 A9 1.93432 -0.00002 -0.00039 0.00013 -0.00026 1.93406 A10 1.76322 -0.00008 0.00000 -0.00000 0.00000 1.76322 A11 2.06404 0.00005 -0.00006 -0.00001 -0.00007 2.06397 A12 2.10380 0.00002 0.00017 -0.00002 0.00016 2.10396 A13 1.81394 0.00006 0.00047 0.00004 0.00050 1.81444 A14 1.81502 -0.00003 0.00061 0.00007 0.00069 1.81571 A15 1.89674 0.00002 -0.00068 0.00018 -0.00050 1.89624 A16 1.77816 -0.00007 -0.00120 -0.00019 -0.00139 1.77677 A17 2.08858 -0.00002 0.00019 -0.00012 0.00006 2.08864 A18 2.04093 0.00005 0.00070 0.00004 0.00074 2.04167 A19 2.14296 -0.00010 0.00014 0.00003 0.00016 2.14312 A20 1.99298 0.00028 0.00001 0.00019 0.00021 1.99318 A21 2.11130 0.00004 0.00048 0.00003 0.00052 2.11181 A22 1.90297 0.00007 -0.00028 0.00015 -0.00014 1.90284 A23 1.93161 -0.00005 -0.00014 0.00003 -0.00011 1.93150 A24 1.91546 0.00012 0.00033 0.00020 0.00052 1.91598 A25 1.93804 0.00003 0.00072 0.00011 0.00083 1.93887 A26 1.84031 -0.00004 0.00058 -0.00050 0.00008 1.84039 A27 1.89394 -0.00001 -0.00008 0.00012 0.00004 1.89399 A28 1.94216 -0.00000 0.00000 -0.00026 -0.00023 1.94193 A29 2.08009 -0.00010 0.00026 -0.00011 0.00016 2.08025 A30 2.09037 0.00007 -0.00021 0.00002 -0.00019 2.09019 A31 2.10719 0.00003 -0.00008 0.00003 -0.00005 2.10715 A32 2.24681 -0.00001 -0.00001 0.00003 0.00002 2.24683 A33 2.00915 0.00000 0.00001 -0.00003 -0.00002 2.00913 A34 2.02719 0.00001 0.00002 0.00000 0.00002 2.02721 A35 1.94150 0.00005 -0.00058 0.00003 -0.00055 1.94095 A36 1.91228 0.00003 0.00013 -0.00009 0.00005 1.91233 A37 1.84456 -0.00007 0.00010 0.00018 0.00029 1.84484 A38 1.92152 -0.00007 0.00049 -0.00036 0.00013 1.92164 A39 1.91668 0.00009 -0.00021 0.00032 0.00011 1.91678 A40 1.92610 -0.00002 0.00005 -0.00007 -0.00002 1.92608 A41 1.91059 -0.00004 0.00020 -0.00025 -0.00006 1.91054 A42 1.88338 0.00002 -0.00017 0.00010 -0.00007 1.88331 A43 1.92215 0.00001 0.00007 0.00007 0.00014 1.92229 A44 2.03116 0.00001 0.00014 -0.00004 0.00010 2.03126 A45 1.84006 0.00002 -0.00019 0.00008 -0.00011 1.83995 A46 1.87488 -0.00001 -0.00006 0.00007 0.00001 1.87489 A47 1.91095 0.00005 -0.00041 0.00011 -0.00030 1.91065 A48 1.85922 -0.00001 -0.00024 -0.00011 -0.00033 1.85889 A49 1.91543 -0.00000 -0.00021 0.00035 0.00013 1.91556 A50 1.95923 -0.00003 0.00079 -0.00017 0.00062 1.95985 A51 1.92287 -0.00004 -0.00027 -0.00009 -0.00036 1.92251 A52 1.89489 0.00003 0.00034 -0.00009 0.00024 1.89514 A53 1.87248 0.00005 0.00009 0.00011 0.00020 1.87268 A54 1.91809 -0.00002 0.00029 -0.00036 -0.00006 1.91802 A55 1.93827 -0.00000 -0.00032 0.00029 -0.00003 1.93824 A56 1.81218 -0.00004 -0.00018 -0.00003 -0.00021 1.81197 A57 1.95221 0.00001 0.00012 -0.00005 0.00008 1.95229 A58 1.96472 -0.00000 0.00002 0.00001 0.00003 1.96475 A59 1.90160 -0.00002 0.00015 -0.00013 0.00001 1.90161 A60 1.95162 -0.00001 0.00029 -0.00020 0.00009 1.95171 A61 1.94619 -0.00001 0.00024 0.00001 0.00025 1.94644 A62 1.79639 0.00002 -0.00005 -0.00011 -0.00015 1.79624 A63 1.93917 -0.00000 -0.00025 0.00012 -0.00013 1.93904 A64 1.92365 0.00003 -0.00041 0.00029 -0.00012 1.92353 A65 2.14739 -0.00007 0.00002 -0.00003 -0.00001 2.14738 A66 2.14016 0.00006 -0.00007 0.00007 -0.00000 2.14016 A67 1.99553 0.00001 0.00006 -0.00004 0.00002 1.99555 A68 2.10133 0.00000 -0.00005 0.00003 -0.00002 2.10131 A69 2.21835 0.00001 0.00008 -0.00004 0.00004 2.21838 A70 1.96350 -0.00001 -0.00003 0.00002 -0.00001 1.96349 A71 2.15746 -0.00001 0.00005 -0.00002 0.00003 2.15749 A72 1.99847 0.00001 -0.00006 0.00008 0.00002 1.99849 A73 2.12723 0.00000 0.00001 -0.00006 -0.00005 2.12718 A74 2.09521 -0.00000 0.00001 -0.00002 -0.00002 2.09519 A75 2.06656 -0.00000 0.00004 -0.00002 0.00002 2.06658 A76 2.12138 0.00001 -0.00004 0.00004 -0.00000 2.12138 D1 -1.75325 -0.00005 0.00091 -0.00160 -0.00070 -1.75395 D2 2.61153 -0.00004 0.00115 -0.00162 -0.00046 2.61107 D3 0.34585 -0.00003 0.00073 -0.00174 -0.00101 0.34484 D4 3.13825 -0.00000 0.00067 0.00097 0.00164 3.13988 D5 -1.24973 -0.00002 0.00043 0.00103 0.00146 -1.24826 D6 0.98476 0.00005 0.00057 0.00114 0.00171 0.98646 D7 2.73343 -0.00006 0.00018 -0.00091 -0.00073 2.73270 D8 0.80442 -0.00000 0.00046 -0.00079 -0.00033 0.80409 D9 -1.33019 -0.00011 0.00060 -0.00086 -0.00026 -1.33045 D10 -2.71253 0.00009 -0.00035 0.00104 0.00069 -2.71184 D11 -0.89708 0.00001 -0.00026 0.00101 0.00075 -0.89633 D12 1.36946 -0.00000 -0.00027 0.00101 0.00075 1.37021 D13 -1.73035 -0.00006 -0.00643 -0.00059 -0.00702 -1.73737 D14 2.71718 -0.00001 -0.00652 -0.00050 -0.00702 2.71016 D15 0.38148 -0.00000 -0.00672 -0.00047 -0.00719 0.37429 D16 0.87202 -0.00006 0.00084 0.00012 0.00096 0.87298 D17 2.68626 -0.00002 0.00117 0.00006 0.00123 2.68749 D18 -1.28513 -0.00001 0.00122 0.00003 0.00125 -1.28388 D19 -1.30151 -0.00010 -0.00118 -0.00049 -0.00167 -1.30318 D20 3.12665 -0.00003 -0.00025 -0.00032 -0.00057 3.12608 D21 0.94075 -0.00008 -0.00107 -0.00051 -0.00157 0.93918 D22 0.80902 -0.00000 0.00216 -0.00117 0.00099 0.81002 D23 2.69162 -0.00004 0.00257 -0.00114 0.00143 2.69305 D24 -1.30976 -0.00006 0.00256 -0.00136 0.00120 -1.30855 D25 -1.82720 0.00009 0.01130 0.00424 0.01554 -1.81166 D26 2.57422 0.00006 0.01101 0.00424 0.01526 2.58948 D27 0.26348 0.00012 0.01129 0.00454 0.01584 0.27932 D28 1.75137 -0.00011 0.00592 0.00038 0.00630 1.75766 D29 -0.37725 -0.00007 0.00560 0.00087 0.00647 -0.37078 D30 -2.45244 -0.00001 0.00540 0.00090 0.00630 -2.44613 D31 -2.36593 0.00002 0.00055 -0.00053 0.00002 -2.36591 D32 -0.40655 -0.00001 0.00052 -0.00068 -0.00015 -0.40670 D33 1.77896 -0.00002 0.00054 -0.00072 -0.00018 1.77878 D34 -2.62170 0.00001 -0.00155 0.00064 -0.00090 -2.62260 D35 1.68760 0.00001 -0.00173 0.00095 -0.00078 1.68682 D36 -0.47503 -0.00001 -0.00160 0.00071 -0.00088 -0.47591 D37 -2.29988 -0.00001 0.00050 -0.00201 -0.00151 -2.30139 D38 -0.07371 -0.00001 0.00069 -0.00216 -0.00147 -0.07518 D39 1.96790 -0.00001 0.00057 -0.00199 -0.00143 1.96648 D40 2.47733 0.00001 0.00072 0.00184 0.00256 2.47989 D41 0.35490 0.00003 0.00013 0.00204 0.00218 0.35709 D42 -1.69324 -0.00001 -0.00002 0.00203 0.00201 -1.69123 D43 1.15143 -0.00000 0.00016 0.00056 0.00073 1.15216 D44 -0.98906 0.00000 0.00013 0.00067 0.00079 -0.98827 D45 -3.06458 -0.00001 0.00025 0.00055 0.00080 -3.06378 D46 -1.87823 0.00001 0.00026 0.00120 0.00146 -1.87677 D47 2.26446 0.00002 0.00023 0.00130 0.00153 2.26599 D48 0.18895 0.00001 0.00035 0.00119 0.00154 0.19048 D49 0.09068 -0.00000 0.00030 0.00049 0.00079 0.09147 D50 -3.06547 0.00001 0.00073 0.00039 0.00112 -3.06435 D51 3.11923 -0.00002 0.00019 -0.00015 0.00004 3.11927 D52 -0.03692 -0.00001 0.00062 -0.00025 0.00037 -0.03655 D53 3.06857 -0.00002 0.00000 -0.00031 -0.00031 3.06826 D54 -0.07995 -0.00002 -0.00008 -0.00032 -0.00041 -0.08035 D55 0.04068 0.00000 0.00008 0.00034 0.00042 0.04110 D56 -3.10784 0.00001 -0.00000 0.00033 0.00033 -3.10751 D57 -3.14008 0.00002 -0.00149 -0.00013 -0.00162 3.14149 D58 0.01600 0.00001 -0.00192 -0.00002 -0.00194 0.01406 D59 -0.00695 0.00001 0.00138 0.00032 0.00169 -0.00526 D60 -3.13406 -0.00000 0.00095 0.00042 0.00137 -3.13269 D61 -3.13985 -0.00001 0.00174 0.00063 0.00237 -3.13748 D62 0.00374 -0.00000 0.00223 0.00020 0.00243 0.00617 D63 0.01029 -0.00000 -0.00115 0.00018 -0.00097 0.00931 D64 -3.12932 0.00001 -0.00067 -0.00024 -0.00091 -3.13022 D65 1.15985 -0.00002 -0.00117 0.00083 -0.00034 1.15950 D66 -3.06229 -0.00002 -0.00124 0.00066 -0.00057 -3.06286 D67 -0.94825 -0.00003 -0.00047 0.00038 -0.00009 -0.94834 D68 -3.00009 0.00000 -0.00105 0.00049 -0.00057 -3.00065 D69 -0.93904 0.00000 -0.00113 0.00033 -0.00079 -0.93983 D70 1.17499 -0.00001 -0.00035 0.00004 -0.00031 1.17468 D71 -0.87590 -0.00002 -0.00081 0.00038 -0.00043 -0.87633 D72 1.18515 -0.00002 -0.00089 0.00022 -0.00066 1.18449 D73 -2.98400 -0.00002 -0.00011 -0.00007 -0.00018 -2.98418 D74 1.79829 -0.00001 -0.00092 0.00103 0.00012 1.79841 D75 -0.23223 0.00000 -0.00120 0.00141 0.00021 -0.23202 D76 -2.35528 0.00002 -0.00118 0.00144 0.00026 -2.35502 D77 -2.33025 -0.00005 -0.00069 0.00075 0.00006 -2.33019 D78 1.92242 -0.00003 -0.00098 0.00112 0.00015 1.92257 D79 -0.20063 -0.00002 -0.00095 0.00115 0.00020 -0.20044 D80 -0.27374 -0.00003 -0.00088 0.00087 -0.00001 -0.27375 D81 -2.30426 -0.00001 -0.00117 0.00124 0.00007 -2.30418 D82 1.85588 0.00001 -0.00115 0.00127 0.00012 1.85600 D83 -2.55255 -0.00001 -0.00128 -0.00071 -0.00199 -2.55453 D84 -0.47878 -0.00003 -0.00091 -0.00105 -0.00195 -0.48073 D85 1.57977 0.00001 -0.00152 -0.00071 -0.00223 1.57754 D86 1.63920 -0.00005 -0.00109 -0.00068 -0.00176 1.63743 D87 -2.57022 -0.00007 -0.00071 -0.00102 -0.00173 -2.57195 D88 -0.51167 -0.00003 -0.00133 -0.00068 -0.00201 -0.51368 D89 -0.49084 -0.00000 -0.00149 -0.00040 -0.00189 -0.49272 D90 1.58293 -0.00002 -0.00111 -0.00074 -0.00185 1.58108 D91 -2.64170 0.00002 -0.00173 -0.00040 -0.00213 -2.64383 D92 0.46129 -0.00003 0.00143 -0.00048 0.00095 0.46224 D93 -1.57723 -0.00001 0.00116 -0.00018 0.00097 -1.57625 D94 2.63652 -0.00003 0.00166 -0.00040 0.00126 2.63778 D95 2.45952 -0.00000 0.00157 -0.00053 0.00104 2.46056 D96 0.42100 0.00002 0.00129 -0.00023 0.00107 0.42207 D97 -1.64843 -0.00000 0.00179 -0.00045 0.00135 -1.64709 D98 -1.70898 -0.00001 0.00162 -0.00060 0.00102 -1.70796 D99 2.53569 0.00001 0.00134 -0.00030 0.00104 2.53673 D100 0.46625 -0.00001 0.00184 -0.00051 0.00132 0.46758 D101 3.14058 0.00000 -0.00074 -0.00059 -0.00133 3.13926 D102 -0.00946 -0.00000 -0.00009 -0.00069 -0.00079 -0.01025 D103 -0.00316 -0.00000 -0.00127 -0.00013 -0.00139 -0.00456 D104 3.12997 -0.00001 -0.00062 -0.00023 -0.00085 3.12912 D105 -0.01864 0.00000 0.00029 -0.00013 0.00016 -0.01848 D106 3.13168 0.00001 -0.00038 -0.00001 -0.00040 3.13128 D107 3.13037 -0.00001 0.00038 -0.00012 0.00026 3.13063 D108 -0.00249 -0.00000 -0.00029 -0.00000 -0.00030 -0.00279 Item Value Threshold Converged? Maximum Force 0.000283 0.002500 YES RMS Force 0.000048 0.001667 YES Maximum Displacement 0.021930 0.010000 NO RMS Displacement 0.005605 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.882096 0.000000 3 P 2.761129 5.223198 0.000000 4 O 1.584586 1.697597 4.089662 0.000000 5 O 1.634200 3.743631 1.654302 2.566401 0.000000 6 O 4.015597 1.584754 6.534769 2.532870 4.974270 7 O 1.585157 4.051827 3.249769 2.482103 2.553173 8 O 3.163085 1.589410 5.588361 2.563849 4.401279 9 O 3.271961 5.310198 1.586370 4.603144 2.553324 10 O 4.067379 6.153546 1.590207 5.112193 2.557579 11 O 7.233641 6.392988 8.816424 5.970220 7.344021 12 O 6.479566 5.059495 7.940310 5.129563 6.380562 13 O 5.709749 4.255021 8.057298 4.231590 6.473699 14 O 1.498272 3.155299 3.132000 2.588825 2.556733 15 O 3.524224 1.472870 5.213569 2.613055 3.786723 16 O 3.093099 5.916224 1.487819 4.533653 2.554254 17 O 8.329230 6.156729 10.654432 6.756325 9.010348 18 O 11.394830 9.618857 13.967946 9.994062 12.433552 19 N 8.009861 6.509809 10.347651 6.568126 8.787525 20 N 9.684296 7.727228 12.178066 8.189410 10.583780 21 C 5.040912 2.643838 7.320792 3.473336 5.683499 22 C 6.890998 5.610813 9.071493 5.468515 7.514649 23 C 5.219612 3.534559 7.364857 3.675964 5.724692 24 C 7.302506 5.941643 9.195629 5.865483 7.620246 25 C 6.535690 4.827513 8.413079 5.036400 6.787266 26 C 8.575523 6.652192 10.978607 7.051733 9.366999 27 C 10.328021 8.620218 12.853583 8.915224 11.312855 28 C 8.652351 7.436365 11.011865 7.325950 9.528153 29 C 9.755622 8.413756 12.204913 8.431718 10.724842 30 H 2.124925 4.879172 2.767706 3.323443 2.596726 31 H 2.694122 2.146477 4.913566 2.634946 3.941628 32 H 4.559277 6.784009 2.141763 5.583838 3.094348 33 H 2.813584 4.697629 2.132197 4.131078 2.600376 34 H 7.004459 6.180733 8.385890 5.779802 6.925658 35 H 7.320392 5.749391 8.684664 5.976442 7.148535 36 H 10.220372 8.056495 12.727771 8.699148 11.114836 37 H 5.161436 2.690447 7.163811 3.684830 5.544766 38 H 5.963360 3.422436 8.339517 4.410774 6.716742 39 H 6.908680 6.074735 8.981420 5.630794 7.511608 40 H 4.456609 3.313184 6.423235 3.017980 4.805184 41 H 8.369665 6.853957 10.261558 6.906194 8.679184 42 H 7.207367 5.139458 9.163246 5.661883 7.519965 43 H 8.364490 7.509563 10.614129 7.151910 9.204080 44 H 10.364526 9.217920 12.796255 9.126102 11.375955 6 7 8 9 10 6 O 0.000000 7 O 4.777764 0.000000 8 O 2.449705 4.235242 0.000000 9 O 6.802344 4.156945 5.380624 0.000000 10 O 7.442882 4.578491 6.774154 2.465201 0.000000 11 O 5.506381 7.176344 7.719189 9.877643 9.048994 12 O 4.460345 6.999730 6.577065 8.707236 8.038063 13 O 2.921072 5.792317 5.197367 8.791935 8.790324 14 O 4.489507 2.649671 2.769463 2.893489 4.558095 15 O 2.625043 4.923867 2.659933 5.151438 5.827762 16 O 7.056690 2.825839 6.123505 2.658353 2.624701 17 O 4.672580 8.670491 7.021563 11.203691 11.259202 18 O 8.041416 11.280973 9.963337 14.579347 14.836684 19 N 5.037537 7.920560 7.304412 11.134115 11.044704 20 N 6.148503 9.759540 8.294183 12.772238 12.938867 21 C 1.451999 5.774953 3.802850 7.699461 7.992003 22 C 4.308819 6.819263 6.609079 9.937127 9.681703 23 C 2.449935 5.620318 4.799581 8.039264 7.937650 24 C 4.809769 7.407763 7.189918 10.084497 9.565527 25 C 3.820132 6.956546 6.182158 9.133871 8.756758 26 C 5.107600 8.704470 7.401546 11.614867 11.667270 27 C 7.048222 10.208166 9.070682 13.514236 13.685283 28 C 5.988641 8.335442 8.072980 11.862529 11.788389 29 C 6.906596 9.441046 8.902644 12.992232 13.041513 30 H 5.719545 0.989795 5.028718 3.809384 4.097709 31 H 3.297700 3.833269 0.986885 4.573220 6.187374 32 H 7.967168 4.773229 7.456033 3.280505 0.972412 33 H 6.199691 3.837435 4.555995 0.985662 3.305414 34 H 5.476879 7.091470 7.614648 9.428735 8.483418 35 H 5.151814 7.919424 7.262373 9.389611 8.681999 36 H 6.489149 10.418190 8.583601 13.229900 13.476702 37 H 2.090189 6.112519 4.016153 7.452302 7.673261 38 H 2.038997 6.653926 4.284781 8.647605 9.055867 39 H 4.904042 6.596170 7.034892 9.978047 9.594617 40 H 2.669727 4.803171 4.686779 7.219512 6.945636 41 H 5.647163 8.497348 8.075785 11.126389 10.589663 42 H 4.030434 7.752934 6.406337 9.749577 9.523315 43 H 6.181353 7.873212 8.163441 11.569403 11.383571 44 H 7.748741 9.911341 9.624461 13.625111 13.673515 11 12 13 14 15 11 O 0.000000 12 O 2.632148 0.000000 13 O 3.197498 3.546962 0.000000 14 O 8.533463 7.574544 6.682807 0.000000 15 O 6.703918 4.858198 5.080633 3.723865 0.000000 16 O 9.069875 8.607111 8.285675 3.559110 6.219024 17 O 4.355433 4.284069 3.008839 9.092375 6.610904 18 O 7.486467 8.538206 6.088860 12.065387 10.499090 19 N 3.587708 4.785914 2.355569 8.963877 7.293664 20 N 5.644211 6.336661 4.187267 10.409471 8.457327 21 C 4.578633 3.269124 2.406037 5.697524 3.066962 22 C 2.385685 3.618877 1.414662 7.973015 6.316597 23 C 3.110627 2.414700 1.429380 6.203467 4.015783 24 C 1.414733 2.465817 2.394907 8.449496 6.301403 25 C 2.427221 1.427475 2.378898 7.563007 4.965718 26 C 4.399100 4.977836 2.971842 9.386652 7.312549 27 C 6.299698 7.404337 4.921736 11.072686 9.493434 28 C 4.406203 6.015583 3.330551 9.611658 8.368453 29 C 5.668737 7.181946 4.479118 10.614190 9.380651 30 H 7.850589 7.695758 6.707146 2.982812 5.600956 31 H 8.293875 7.175393 5.931323 1.923156 3.002490 32 H 9.050625 8.267353 9.036857 5.218275 6.545353 33 H 9.749543 8.576946 8.360907 2.065842 4.685832 34 H 0.977128 1.971222 3.614530 8.307740 6.292368 35 H 3.179492 0.969282 4.299826 8.355158 5.384744 36 H 6.343796 6.728041 4.860155 10.857267 8.694472 37 H 4.928758 3.036330 3.350472 5.760801 2.542043 38 H 4.984163 3.844586 2.585510 6.497759 3.880616 39 H 2.337084 4.179881 2.065040 8.090195 6.862636 40 H 3.091128 2.441845 2.076617 5.599987 3.756701 41 H 2.078448 3.066278 3.239293 9.481073 7.149525 42 H 3.315962 2.090346 2.897296 8.091845 5.188081 43 H 4.214290 6.130737 3.460023 9.412439 8.489677 44 H 6.418097 8.121255 5.338967 11.225059 10.257303 16 17 18 19 20 16 O 0.000000 17 O 11.083423 0.000000 18 O 14.023704 4.569719 0.000000 19 N 10.477104 2.307087 4.061085 0.000000 20 N 12.394026 2.284282 2.286919 2.334303 0.000000 21 C 7.935636 3.587131 7.528096 4.333643 5.421542 22 C 9.237380 2.797266 5.528615 1.470141 3.694131 23 C 7.823262 3.345557 7.201040 3.468533 5.101979 24 C 9.531514 2.944235 6.416973 2.563321 4.406154 25 C 8.955331 2.941029 7.158623 3.458503 4.951642 26 C 11.249873 1.223797 3.591133 1.399250 1.378767 27 C 12.918960 3.619683 1.218521 2.845706 1.414546 28 C 10.967202 3.549060 3.576439 1.383160 2.675456 29 C 12.139095 4.070450 2.395936 2.408432 2.385961 30 H 1.981020 9.604830 12.211224 8.813109 10.705977 31 H 5.426927 7.936257 10.839910 8.101540 9.202051 32 H 2.665913 11.589091 15.073110 11.219191 13.214408 33 H 2.994344 10.733037 13.990735 10.697701 12.232117 34 H 8.762782 4.760694 8.283086 4.367460 6.324223 35 H 9.431247 4.430401 8.776920 5.246989 6.552591 36 H 13.026963 2.471553 2.482109 3.240798 1.014252 37 H 7.963181 4.184824 8.401626 5.206657 6.222129 38 H 8.925758 2.879262 6.746406 4.003007 4.650020 39 H 8.990497 3.843387 5.919750 2.052819 4.386072 40 H 6.860111 4.409418 8.108966 4.234479 6.082676 41 H 10.622444 2.730748 6.017956 2.634809 4.050034 42 H 9.783275 2.330855 6.830244 3.583086 4.554085 43 H 10.454032 4.384946 4.508637 2.081740 3.757196 44 H 12.618477 5.152009 2.704635 3.389340 3.376899 21 22 23 24 25 21 C 0.000000 22 C 3.570779 0.000000 23 C 1.516733 2.347575 0.000000 24 C 3.723890 1.545833 2.414629 0.000000 25 C 2.537140 2.435560 1.538350 1.548776 0.000000 26 C 4.247263 2.475019 3.779919 3.100204 3.583779 27 C 6.496227 4.312955 6.055167 5.243370 6.026680 28 C 5.507557 2.468409 4.623168 3.684525 4.752760 29 C 6.463765 3.732473 5.767531 4.857863 5.863193 30 H 6.685903 7.673495 6.494818 8.199436 7.768370 31 H 4.635627 7.327073 5.511223 7.893638 6.905121 32 H 8.466296 9.826395 8.248366 9.697112 9.017596 33 H 7.214770 9.579780 7.674832 9.834345 8.863429 34 H 4.496314 3.099474 3.122423 1.921618 2.310274 35 H 3.853348 4.246457 3.206100 2.925590 1.963684 36 H 5.711924 4.493500 5.604497 5.030025 5.374410 37 H 1.093899 4.370118 2.153502 4.177085 2.736380 38 H 1.091508 3.611167 2.148194 3.880293 2.842880 39 H 4.370844 1.094183 3.036395 2.144705 3.238289 40 H 2.157859 2.913593 1.098866 2.896582 2.156724 41 H 4.456928 2.203577 3.335660 1.097016 2.215057 42 H 2.607468 2.966650 2.182657 2.180676 1.090653 43 H 5.818477 2.580555 4.766985 3.829621 5.003638 44 H 7.413714 4.593287 6.681574 5.755803 6.838161 26 27 28 29 30 26 C 0.000000 27 C 2.518452 0.000000 28 C 2.418473 2.429724 0.000000 29 C 2.846720 1.454905 1.349392 0.000000 30 H 9.638191 11.132029 9.195842 10.317068 0.000000 31 H 8.289245 9.933760 8.819583 9.685257 4.498487 32 H 11.934805 13.903222 11.898403 13.175991 4.187494 33 H 11.127988 12.961970 11.411910 12.486757 3.657908 34 H 5.020167 7.101360 5.300941 6.559588 7.720113 35 H 5.249975 7.695568 6.519774 7.606222 8.603156 36 H 2.028982 2.072268 3.689632 3.306251 11.380489 37 H 5.027489 7.386953 6.451434 7.420344 6.952652 38 H 3.609708 5.797420 5.193599 5.974339 7.596687 39 H 3.338377 4.711995 2.461309 3.810523 7.386278 40 H 4.760062 6.935379 5.246039 6.479758 5.613487 41 H 2.887301 4.918172 3.720242 4.705266 9.294920 42 H 3.273137 5.787165 4.958526 5.891246 8.600594 43 H 3.359350 3.432113 1.084507 2.131372 8.674098 44 H 3.928269 2.187203 2.125542 1.081608 10.751256 31 32 33 34 35 31 H 0.000000 32 H 6.894205 0.000000 33 H 3.692887 4.105311 0.000000 34 H 8.148323 8.500124 9.363322 0.000000 35 H 7.888083 8.928471 9.279808 2.503646 0.000000 36 H 9.527907 13.805090 12.664575 6.939202 6.834615 37 H 4.774831 8.202732 7.032771 4.634996 3.469771 38 H 5.211209 9.545008 8.102589 5.030849 4.271458 39 H 7.656889 9.640079 9.668245 3.181701 4.880752 40 H 5.236596 7.205877 6.939638 2.938685 3.376421 41 H 8.829215 10.721344 10.871601 2.571853 3.208814 42 H 7.213485 9.854786 9.424135 3.239376 2.185514 43 H 8.822004 11.417309 11.166948 5.146910 6.729970 44 H 10.362755 13.763230 13.118188 7.348114 8.577567 36 37 38 39 40 36 H 0.000000 37 H 6.417240 0.000000 38 H 4.816810 1.794069 0.000000 39 H 5.284299 5.172062 4.551839 0.000000 40 H 6.647529 2.541723 3.056668 3.267763 0.000000 41 H 4.590352 4.852981 4.403084 2.816319 3.940283 42 H 4.787451 2.706799 2.540598 3.941132 3.030903 43 H 4.770876 6.764292 5.692754 2.098910 5.177757 44 H 4.219739 8.398820 6.963247 4.471244 7.312813 41 42 43 44 41 H 0.000000 42 H 2.393622 0.000000 43 H 4.043187 5.421759 0.000000 44 H 5.623944 6.931404 2.488026 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.419659 -0.711053 0.649766 2 15 0 -1.410062 -1.317926 -1.325000 3 15 0 -5.820513 0.652617 0.661626 4 8 0 -1.950740 -0.536447 0.081696 5 8 0 -4.239659 0.620495 0.175226 6 8 0 0.152993 -1.355936 -1.066423 7 8 0 -3.223273 -0.534517 2.212773 8 8 0 -1.800982 -2.833326 -1.047570 9 8 0 -6.536247 -0.391902 -0.294029 10 8 0 -6.368633 2.035788 0.100234 11 8 0 2.578001 3.330412 0.507648 12 8 0 1.397912 2.864130 -1.798469 13 8 0 2.215287 0.157791 0.343625 14 8 0 -4.128928 -1.933742 0.152988 15 8 0 -1.900985 -0.626602 -2.529330 16 8 0 -5.868809 0.455707 2.135566 17 8 0 4.595160 0.029087 -1.492881 18 8 0 7.907276 -1.905255 0.991175 19 7 0 4.521206 0.328103 0.793551 20 7 0 6.224804 -0.918493 -0.202805 21 6 0 1.036856 -0.382948 -1.683175 22 6 0 3.241995 1.050029 0.732275 23 6 0 1.416339 0.711663 -0.704248 24 6 0 3.188894 2.274843 -0.209326 25 6 0 2.262336 1.815282 -1.362148 26 6 0 5.076282 -0.178217 -0.386886 27 6 0 6.888874 -1.236331 1.005056 28 6 0 5.089998 0.042133 2.021488 29 6 0 6.216477 -0.685419 2.171730 30 1 0 -4.081899 -0.251843 2.615948 31 1 0 -2.743179 -2.903389 -0.762442 32 1 0 -6.445280 2.695835 0.810199 33 1 0 -6.002812 -1.219304 -0.342837 34 1 0 1.940578 3.732674 -0.114170 35 1 0 1.795762 3.288440 -2.573830 36 1 0 6.641733 -1.284538 -1.051857 37 1 0 0.549040 0.050410 -2.561156 38 1 0 1.927763 -0.939449 -1.979791 39 1 0 3.062475 1.410798 1.749553 40 1 0 0.512329 1.169735 -0.279465 41 1 0 4.187197 2.563267 -0.560959 42 1 0 2.855402 1.416723 -2.186131 43 1 0 4.559331 0.458176 2.870873 44 1 0 6.637706 -0.881050 3.148546 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2951295 0.0524966 0.0511876 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3706.3995179836 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17442724 A.U. after 10 cycles Convg = 0.4156D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000197623 RMS 0.000045234 Step number 64 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.67D-03 RLast= 3.38D-02 DXMaxT set to 1.94D-01 Eigenvalues --- 0.00159 0.00185 0.00315 0.00367 0.00444 Eigenvalues --- 0.00548 0.00558 0.00933 0.01050 0.01119 Eigenvalues --- 0.01443 0.01863 0.02371 0.02577 0.02608 Eigenvalues --- 0.02626 0.02701 0.02804 0.03029 0.03386 Eigenvalues --- 0.03419 0.03614 0.04241 0.04480 0.04792 Eigenvalues --- 0.04914 0.05298 0.05348 0.05542 0.05647 Eigenvalues --- 0.05794 0.05836 0.06236 0.06589 0.06785 Eigenvalues --- 0.07417 0.07681 0.08131 0.08665 0.11000 Eigenvalues --- 0.12025 0.13503 0.13897 0.14525 0.14769 Eigenvalues --- 0.15271 0.15312 0.15500 0.15615 0.15834 Eigenvalues --- 0.15985 0.15996 0.16093 0.16158 0.16286 Eigenvalues --- 0.16669 0.16845 0.17146 0.17416 0.17723 Eigenvalues --- 0.18115 0.18662 0.18872 0.20574 0.20945 Eigenvalues --- 0.21553 0.21908 0.22264 0.22426 0.22637 Eigenvalues --- 0.23455 0.23637 0.24217 0.24546 0.25031 Eigenvalues --- 0.25222 0.25518 0.26296 0.27663 0.28904 Eigenvalues --- 0.30464 0.32914 0.33758 0.33953 0.34026 Eigenvalues --- 0.34329 0.34458 0.35150 0.36747 0.37376 Eigenvalues --- 0.38716 0.40396 0.43018 0.44134 0.45657 Eigenvalues --- 0.47655 0.48491 0.49305 0.50754 0.51337 Eigenvalues --- 0.51880 0.52207 0.53582 0.55117 0.56839 Eigenvalues --- 0.61026 0.61646 0.62367 0.64490 0.74364 Eigenvalues --- 0.75964 0.77470 0.78231 0.81696 0.87606 Eigenvalues --- 0.91642 0.94059 0.95342 0.96970 0.97834 Eigenvalues --- 0.98751 0.99431 0.99878 1.00331 1.01587 Eigenvalues --- 1.047411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.07698 -1.49217 -0.08756 0.42039 0.25310 DIIS coeff's: -0.36828 0.17008 0.04653 -0.08797 0.02830 DIIS coeff's: -0.04516 0.09690 -0.05910 0.04797 Cosine: 0.580 > 0.500 Length: 1.008 GDIIS step was calculated using 14 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00749583 RMS(Int)= 0.00000730 Iteration 2 RMS(Cart)= 0.00002268 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99443 0.00008 0.00024 -0.00003 0.00022 2.99465 R2 3.08819 0.00011 0.00051 0.00002 0.00053 3.08872 R3 2.99551 0.00009 -0.00024 0.00010 -0.00014 2.99537 R4 2.83132 -0.00007 -0.00008 -0.00002 -0.00010 2.83122 R5 3.20799 0.00002 -0.00018 0.00020 0.00002 3.20802 R6 2.99475 -0.00003 -0.00028 0.00007 -0.00021 2.99454 R7 3.00355 0.00004 0.00013 0.00002 0.00015 3.00370 R8 2.78332 0.00001 0.00006 -0.00003 0.00003 2.78335 R9 3.12618 -0.00015 -0.00010 -0.00012 -0.00022 3.12596 R10 2.99780 0.00005 -0.00016 0.00009 -0.00007 2.99773 R11 3.00506 0.00005 -0.00012 0.00009 -0.00003 3.00502 R12 2.81157 -0.00002 0.00004 -0.00004 0.00001 2.81158 R13 2.74388 -0.00002 0.00000 -0.00002 -0.00002 2.74386 R14 1.87044 -0.00000 0.00013 -0.00003 0.00011 1.87055 R15 1.86494 0.00000 0.00017 -0.00003 0.00014 1.86509 R16 1.86263 -0.00008 -0.00022 -0.00001 -0.00023 1.86240 R17 1.83759 -0.00000 0.00001 -0.00001 -0.00000 1.83759 R18 2.67346 -0.00001 0.00005 -0.00005 -0.00000 2.67346 R19 1.84650 -0.00002 -0.00001 0.00000 -0.00000 1.84650 R20 2.69754 0.00006 -0.00008 0.00015 0.00007 2.69761 R21 1.83168 -0.00000 -0.00000 -0.00001 -0.00001 1.83167 R22 2.67332 -0.00003 -0.00002 0.00002 -0.00000 2.67332 R23 2.70114 0.00001 0.00010 -0.00011 -0.00001 2.70113 R24 2.31264 -0.00003 -0.00006 0.00001 -0.00004 2.31260 R25 2.30267 0.00001 -0.00000 -0.00000 -0.00001 2.30267 R26 2.77816 -0.00002 -0.00000 0.00004 0.00003 2.77820 R27 2.64420 -0.00009 -0.00006 0.00003 -0.00002 2.64418 R28 2.61379 -0.00000 -0.00000 0.00001 0.00000 2.61380 R29 2.60549 0.00001 -0.00005 0.00004 -0.00001 2.60548 R30 2.67310 0.00002 0.00002 0.00002 0.00004 2.67314 R31 1.91666 -0.00000 -0.00001 0.00001 0.00000 1.91666 R32 2.86621 -0.00005 -0.00031 0.00002 -0.00029 2.86592 R33 2.06717 0.00003 -0.00000 0.00005 0.00005 2.06722 R34 2.06265 -0.00001 0.00001 0.00002 0.00003 2.06269 R35 2.92120 0.00003 0.00020 -0.00003 0.00017 2.92137 R36 2.06771 0.00000 0.00004 -0.00000 0.00004 2.06775 R37 2.90706 -0.00001 -0.00031 0.00019 -0.00012 2.90694 R38 2.07655 0.00004 0.00008 -0.00000 0.00008 2.07664 R39 2.92676 0.00003 0.00007 0.00004 0.00011 2.92688 R40 2.07306 0.00000 -0.00004 0.00002 -0.00002 2.07304 R41 2.06104 0.00006 0.00021 -0.00015 0.00006 2.06109 R42 2.74937 0.00003 0.00002 0.00003 0.00005 2.74942 R43 2.54998 0.00001 0.00001 0.00000 0.00002 2.55000 R44 2.04942 -0.00000 -0.00002 0.00001 -0.00000 2.04942 R45 2.04394 0.00000 -0.00001 0.00002 0.00000 2.04394 A1 1.84550 -0.00007 -0.00026 -0.00022 -0.00048 1.84502 A2 1.79914 0.00001 0.00014 0.00011 0.00025 1.79940 A3 1.99313 -0.00006 -0.00011 0.00005 -0.00006 1.99307 A4 1.83148 0.00006 0.00005 0.00011 0.00016 1.83164 A5 1.90828 0.00005 -0.00003 -0.00011 -0.00013 1.90815 A6 2.06743 0.00001 0.00018 0.00003 0.00021 2.06764 A7 1.76193 0.00001 0.00029 -0.00027 0.00002 1.76195 A8 1.78845 -0.00006 -0.00008 0.00008 -0.00000 1.78844 A9 1.93406 0.00006 0.00012 0.00006 0.00018 1.93424 A10 1.76322 -0.00005 0.00009 0.00014 0.00023 1.76345 A11 2.06397 0.00005 -0.00012 -0.00009 -0.00021 2.06375 A12 2.10396 -0.00002 -0.00022 0.00005 -0.00017 2.10379 A13 1.81444 -0.00004 0.00008 0.00010 0.00018 1.81462 A14 1.81571 -0.00002 0.00032 0.00000 0.00032 1.81603 A15 1.89624 0.00008 -0.00004 0.00002 -0.00002 1.89622 A16 1.77677 0.00000 -0.00062 -0.00009 -0.00071 1.77606 A17 2.08864 -0.00002 0.00001 -0.00005 -0.00003 2.08861 A18 2.04167 -0.00001 0.00028 0.00002 0.00030 2.04197 A19 2.14312 -0.00017 0.00002 0.00000 0.00002 2.14314 A20 1.99318 0.00020 0.00017 0.00054 0.00072 1.99390 A21 2.11181 0.00000 0.00022 -0.00006 0.00016 2.11197 A22 1.90284 0.00009 0.00019 0.00027 0.00046 1.90330 A23 1.93150 -0.00004 -0.00006 0.00004 -0.00002 1.93148 A24 1.91598 0.00007 0.00056 0.00023 0.00079 1.91677 A25 1.93887 0.00000 0.00060 -0.00016 0.00045 1.93932 A26 1.84039 -0.00009 -0.00018 -0.00004 -0.00022 1.84018 A27 1.89399 -0.00000 0.00007 -0.00001 0.00006 1.89405 A28 1.94193 -0.00001 -0.00032 0.00012 -0.00020 1.94173 A29 2.08025 -0.00013 -0.00014 -0.00003 -0.00017 2.08008 A30 2.09019 0.00010 0.00000 0.00001 0.00001 2.09019 A31 2.10715 0.00003 -0.00003 0.00002 -0.00001 2.10714 A32 2.24683 -0.00001 0.00001 0.00000 0.00002 2.24685 A33 2.00913 0.00000 -0.00005 0.00003 -0.00002 2.00911 A34 2.02721 0.00001 0.00004 -0.00003 0.00001 2.02722 A35 1.94095 0.00012 0.00028 0.00002 0.00029 1.94124 A36 1.91233 0.00002 0.00010 -0.00002 0.00008 1.91241 A37 1.84484 -0.00011 0.00001 -0.00001 -0.00000 1.84484 A38 1.92164 -0.00010 -0.00035 -0.00012 -0.00047 1.92117 A39 1.91678 0.00009 0.00033 0.00011 0.00043 1.91722 A40 1.92608 -0.00001 -0.00035 0.00003 -0.00032 1.92576 A41 1.91054 -0.00007 -0.00045 0.00007 -0.00038 1.91015 A42 1.88331 0.00002 0.00003 -0.00005 -0.00002 1.88329 A43 1.92229 0.00001 0.00011 0.00024 0.00035 1.92264 A44 2.03126 0.00002 0.00031 -0.00017 0.00014 2.03140 A45 1.83995 0.00003 0.00006 0.00000 0.00006 1.84002 A46 1.87489 -0.00001 -0.00004 -0.00007 -0.00011 1.87478 A47 1.91065 0.00009 0.00025 0.00020 0.00046 1.91111 A48 1.85889 0.00000 -0.00025 -0.00001 -0.00026 1.85863 A49 1.91556 -0.00002 0.00018 0.00003 0.00021 1.91577 A50 1.95985 -0.00010 -0.00013 -0.00012 -0.00025 1.95960 A51 1.92251 -0.00001 -0.00006 -0.00005 -0.00011 1.92240 A52 1.89514 0.00004 0.00001 -0.00005 -0.00004 1.89510 A53 1.87268 0.00003 0.00016 -0.00009 0.00007 1.87275 A54 1.91802 -0.00002 -0.00024 0.00004 -0.00020 1.91782 A55 1.93824 0.00000 0.00021 0.00000 0.00022 1.93846 A56 1.81197 -0.00003 -0.00030 0.00011 -0.00019 1.81177 A57 1.95229 0.00001 0.00016 -0.00009 0.00007 1.95235 A58 1.96475 -0.00000 -0.00003 0.00004 0.00001 1.96476 A59 1.90161 -0.00001 -0.00016 0.00015 -0.00002 1.90160 A60 1.95171 -0.00001 -0.00002 0.00005 0.00004 1.95175 A61 1.94644 -0.00002 -0.00003 -0.00009 -0.00011 1.94632 A62 1.79624 0.00000 -0.00018 -0.00000 -0.00018 1.79606 A63 1.93904 -0.00000 0.00022 -0.00012 0.00010 1.93914 A64 1.92353 0.00004 0.00015 0.00001 0.00017 1.92370 A65 2.14738 -0.00007 -0.00014 0.00008 -0.00006 2.14732 A66 2.14016 0.00006 0.00011 -0.00006 0.00005 2.14021 A67 1.99555 0.00001 0.00004 -0.00003 0.00001 1.99556 A68 2.10131 0.00001 -0.00001 0.00001 0.00000 2.10132 A69 2.21838 0.00001 0.00006 -0.00002 0.00004 2.21842 A70 1.96349 -0.00001 -0.00005 0.00000 -0.00004 1.96345 A71 2.15749 -0.00002 0.00000 -0.00001 -0.00000 2.15749 A72 1.99849 0.00001 0.00005 -0.00001 0.00004 1.99852 A73 2.12718 0.00000 -0.00005 0.00002 -0.00004 2.12715 A74 2.09519 -0.00000 0.00000 0.00000 0.00000 2.09520 A75 2.06658 -0.00001 -0.00004 -0.00001 -0.00005 2.06653 A76 2.12138 0.00001 0.00004 0.00001 0.00005 2.12143 D1 -1.75395 -0.00003 0.00006 -0.00028 -0.00022 -1.75417 D2 2.61107 -0.00007 0.00004 -0.00036 -0.00032 2.61075 D3 0.34484 -0.00004 -0.00022 -0.00053 -0.00075 0.34409 D4 3.13988 -0.00006 0.00131 0.00026 0.00158 3.14146 D5 -1.24826 -0.00006 0.00139 0.00035 0.00173 -1.24653 D6 0.98646 0.00002 0.00162 0.00039 0.00202 0.98848 D7 2.73270 -0.00006 -0.00149 -0.00184 -0.00333 2.72937 D8 0.80409 -0.00000 -0.00128 -0.00168 -0.00295 0.80113 D9 -1.33045 -0.00012 -0.00140 -0.00165 -0.00305 -1.33349 D10 -2.71184 0.00008 0.00125 0.00001 0.00127 -2.71058 D11 -0.89633 0.00001 0.00141 0.00010 0.00151 -0.89482 D12 1.37021 -0.00002 0.00116 0.00025 0.00141 1.37162 D13 -1.73737 -0.00009 -0.00814 -0.00013 -0.00826 -1.74562 D14 2.71016 -0.00001 -0.00814 -0.00017 -0.00832 2.70185 D15 0.37429 0.00002 -0.00783 -0.00030 -0.00813 0.36617 D16 0.87298 -0.00003 -0.00170 -0.00051 -0.00221 0.87077 D17 2.68749 -0.00005 -0.00139 -0.00074 -0.00213 2.68536 D18 -1.28388 -0.00004 -0.00165 -0.00069 -0.00234 -1.28622 D19 -1.30318 -0.00005 -0.00129 0.00066 -0.00063 -1.30382 D20 3.12608 -0.00003 -0.00075 0.00072 -0.00003 3.12605 D21 0.93918 -0.00005 -0.00125 0.00068 -0.00057 0.93861 D22 0.81002 -0.00001 -0.00163 -0.00100 -0.00264 0.80738 D23 2.69305 -0.00005 -0.00148 -0.00100 -0.00247 2.69058 D24 -1.30855 -0.00008 -0.00165 -0.00109 -0.00274 -1.31130 D25 -1.81166 0.00001 0.00844 0.00203 0.01047 -1.80119 D26 2.58948 0.00005 0.00847 0.00195 0.01042 2.59990 D27 0.27932 0.00009 0.00879 0.00208 0.01086 0.29018 D28 1.75766 -0.00012 0.00698 -0.00021 0.00677 1.76443 D29 -0.37078 -0.00008 0.00717 -0.00006 0.00711 -0.36368 D30 -2.44613 -0.00001 0.00751 -0.00008 0.00744 -2.43869 D31 -2.36591 0.00001 -0.00153 -0.00003 -0.00156 -2.36746 D32 -0.40670 -0.00002 -0.00191 0.00007 -0.00184 -0.40854 D33 1.77878 -0.00003 -0.00196 0.00014 -0.00182 1.77697 D34 -2.62260 0.00001 0.00102 -0.00014 0.00088 -2.62172 D35 1.68682 0.00001 0.00134 -0.00025 0.00109 1.68791 D36 -0.47591 -0.00001 0.00117 -0.00025 0.00093 -0.47499 D37 -2.30139 -0.00002 -0.00149 0.00004 -0.00144 -2.30284 D38 -0.07518 -0.00002 -0.00139 -0.00015 -0.00154 -0.07672 D39 1.96648 -0.00002 -0.00137 -0.00013 -0.00150 1.96498 D40 2.47989 -0.00004 0.00199 -0.00012 0.00187 2.48176 D41 0.35709 0.00003 0.00216 -0.00008 0.00207 0.35916 D42 -1.69123 -0.00001 0.00219 -0.00004 0.00216 -1.68908 D43 1.15216 -0.00001 0.00040 -0.00034 0.00006 1.15222 D44 -0.98827 -0.00000 0.00050 -0.00021 0.00030 -0.98798 D45 -3.06378 -0.00001 0.00033 -0.00002 0.00031 -3.06347 D46 -1.87677 0.00000 0.00221 -0.00041 0.00180 -1.87497 D47 2.26599 0.00002 0.00232 -0.00028 0.00204 2.26803 D48 0.19048 0.00000 0.00214 -0.00009 0.00205 0.19253 D49 0.09147 -0.00000 0.00139 -0.00026 0.00114 0.09261 D50 -3.06435 0.00000 0.00155 -0.00021 0.00134 -3.06301 D51 3.11927 -0.00002 -0.00043 -0.00019 -0.00062 3.11865 D52 -0.03655 -0.00001 -0.00028 -0.00014 -0.00042 -0.03697 D53 3.06826 -0.00003 -0.00128 0.00012 -0.00116 3.06710 D54 -0.08035 -0.00002 -0.00117 -0.00003 -0.00120 -0.08155 D55 0.04110 0.00000 0.00057 0.00005 0.00062 0.04172 D56 -3.10751 0.00001 0.00068 -0.00009 0.00058 -3.10693 D57 3.14149 0.00002 -0.00053 0.00025 -0.00028 3.14121 D58 0.01406 0.00002 -0.00069 0.00021 -0.00048 0.01358 D59 -0.00526 -0.00001 0.00097 -0.00020 0.00077 -0.00449 D60 -3.13269 -0.00001 0.00082 -0.00025 0.00057 -3.13212 D61 -3.13748 -0.00003 0.00130 -0.00064 0.00066 -3.13682 D62 0.00617 -0.00002 0.00123 -0.00015 0.00108 0.00725 D63 0.00931 0.00000 -0.00021 -0.00018 -0.00040 0.00892 D64 -3.13022 0.00001 -0.00028 0.00030 0.00002 -3.13020 D65 1.15950 -0.00001 -0.00104 0.00009 -0.00094 1.15856 D66 -3.06286 -0.00002 -0.00126 0.00014 -0.00113 -3.06399 D67 -0.94834 -0.00004 -0.00138 -0.00004 -0.00142 -0.94977 D68 -3.00065 0.00002 -0.00096 0.00000 -0.00096 -3.00161 D69 -0.93983 0.00001 -0.00119 0.00004 -0.00114 -0.94098 D70 1.17468 -0.00001 -0.00131 -0.00013 -0.00144 1.17324 D71 -0.87633 -0.00001 -0.00141 0.00003 -0.00138 -0.87771 D72 1.18449 -0.00001 -0.00164 0.00008 -0.00156 1.18292 D73 -2.98418 -0.00004 -0.00176 -0.00010 -0.00186 -2.98604 D74 1.79841 -0.00001 -0.00022 0.00034 0.00011 1.79853 D75 -0.23202 0.00001 0.00012 0.00029 0.00040 -0.23162 D76 -2.35502 0.00002 0.00025 0.00023 0.00047 -2.35455 D77 -2.33019 -0.00006 -0.00058 0.00028 -0.00031 -2.33050 D78 1.92257 -0.00004 -0.00024 0.00022 -0.00002 1.92254 D79 -0.20044 -0.00003 -0.00011 0.00016 0.00005 -0.20039 D80 -0.27375 -0.00003 -0.00034 0.00012 -0.00022 -0.27397 D81 -2.30418 -0.00001 -0.00000 0.00007 0.00007 -2.30412 D82 1.85600 0.00000 0.00013 0.00001 0.00014 1.85614 D83 -2.55453 -0.00001 -0.00182 0.00017 -0.00166 -2.55619 D84 -0.48073 -0.00002 -0.00201 0.00029 -0.00172 -0.48245 D85 1.57754 0.00002 -0.00183 0.00025 -0.00157 1.57597 D86 1.63743 -0.00006 -0.00190 -0.00001 -0.00190 1.63553 D87 -2.57195 -0.00007 -0.00208 0.00012 -0.00196 -2.57391 D88 -0.51368 -0.00003 -0.00190 0.00008 -0.00182 -0.51550 D89 -0.49272 -0.00001 -0.00174 0.00017 -0.00158 -0.49430 D90 1.58108 -0.00002 -0.00193 0.00030 -0.00163 1.57945 D91 -2.64383 0.00002 -0.00174 0.00026 -0.00149 -2.64532 D92 0.46224 -0.00003 0.00089 -0.00011 0.00078 0.46302 D93 -1.57625 -0.00001 0.00119 -0.00031 0.00088 -1.57537 D94 2.63778 -0.00003 0.00096 -0.00017 0.00078 2.63856 D95 2.46056 -0.00002 0.00081 -0.00014 0.00067 2.46123 D96 0.42207 -0.00000 0.00111 -0.00034 0.00077 0.42284 D97 -1.64709 -0.00002 0.00088 -0.00021 0.00068 -1.64641 D98 -1.70796 -0.00002 0.00081 -0.00017 0.00064 -1.70733 D99 2.53673 -0.00000 0.00110 -0.00036 0.00074 2.53747 D100 0.46758 -0.00002 0.00087 -0.00023 0.00064 0.46822 D101 3.13926 0.00002 -0.00092 0.00056 -0.00036 3.13890 D102 -0.01025 0.00001 -0.00079 0.00042 -0.00037 -0.01062 D103 -0.00456 0.00001 -0.00085 0.00004 -0.00082 -0.00537 D104 3.12912 -0.00000 -0.00071 -0.00011 -0.00082 3.12830 D105 -0.01848 0.00000 0.00005 0.00001 0.00006 -0.01842 D106 3.13128 0.00001 -0.00009 0.00016 0.00007 3.13135 D107 3.13063 -0.00001 -0.00006 0.00016 0.00010 3.13073 D108 -0.00279 0.00000 -0.00020 0.00031 0.00011 -0.00268 Item Value Threshold Converged? Maximum Force 0.000198 0.002500 YES RMS Force 0.000045 0.001667 YES Maximum Displacement 0.027483 0.010000 NO RMS Displacement 0.007498 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.882219 0.000000 3 P 2.761905 5.224082 0.000000 4 O 1.584701 1.697609 4.089868 0.000000 5 O 1.634479 3.743575 1.654186 2.566250 0.000000 6 O 4.015379 1.584643 6.535252 2.532819 4.974305 7 O 1.585081 4.051986 3.249653 2.482380 2.553490 8 O 3.162440 1.589489 5.588782 2.563915 4.400394 9 O 3.273379 5.313078 1.586333 4.604841 2.553380 10 O 4.068144 6.153874 1.590190 5.112111 2.557795 11 O 7.253394 6.396907 8.839568 5.984639 7.365541 12 O 6.497648 5.063076 7.962273 5.143868 6.401904 13 O 5.722166 4.258640 8.070358 4.242359 6.486336 14 O 1.498218 3.155181 3.134004 2.588827 2.556804 15 O 3.525252 1.472888 5.215487 2.613243 3.787458 16 O 3.093689 5.916802 1.487824 4.533523 2.554148 17 O 8.339570 6.159881 10.667124 6.766355 9.023092 18 O 11.399533 9.618748 13.975076 9.998933 12.440821 19 N 8.021690 6.512892 10.361340 6.578145 8.800653 20 N 9.691305 7.728166 12.187532 8.196287 10.593288 21 C 5.045510 2.643849 7.326203 3.478229 5.688989 22 C 6.905528 5.614518 9.087585 5.480320 7.529986 23 C 5.232530 3.538322 7.378545 3.687610 5.738333 24 C 7.319442 5.945429 9.215377 5.879051 7.639139 25 C 6.550820 4.830680 8.430940 5.049217 6.804832 26 C 8.585263 6.654632 10.990577 7.060804 9.378843 27 C 10.334269 8.620690 12.862186 8.921109 11.321375 28 C 8.662287 7.438023 11.023744 7.333753 9.539243 29 C 9.762973 8.414295 12.214433 8.437728 10.733855 30 H 2.125217 4.879455 2.766981 3.323349 2.596216 31 H 2.692297 2.146588 4.913420 2.634033 3.939847 32 H 4.556478 6.778550 2.142048 5.577859 3.090012 33 H 2.815372 4.700236 2.132622 4.133043 2.600056 34 H 7.026436 6.185658 8.411908 5.795987 6.950026 35 H 7.337344 5.751710 8.706532 5.989681 7.169517 36 H 10.226481 8.057317 12.736469 8.705716 11.123815 37 H 5.164632 2.689324 7.167996 3.688244 5.549073 38 H 5.965934 3.420419 8.343170 4.414286 6.720678 39 H 6.924687 6.078730 8.998787 5.642792 7.527674 40 H 4.473957 3.319591 6.440285 3.033169 4.822283 41 H 8.386094 6.857434 10.281458 6.919443 8.698149 42 H 7.219640 5.141344 9.178757 5.672767 7.535356 43 H 8.375510 7.511360 10.626931 7.159814 9.215664 44 H 10.370844 9.217772 12.804739 9.130944 11.383838 6 7 8 9 10 6 O 0.000000 7 O 4.777534 0.000000 8 O 2.449910 4.235051 0.000000 9 O 6.804799 4.156977 5.382681 0.000000 10 O 7.443079 4.578893 6.773961 2.464447 0.000000 11 O 5.505489 7.202300 7.724443 9.898335 9.071930 12 O 4.459899 7.021944 6.579759 8.726584 8.060920 13 O 2.921159 5.808066 5.201566 8.804727 8.802704 14 O 4.488870 2.649726 2.768219 2.896317 4.559580 15 O 2.624795 4.924667 2.659891 5.155683 5.828908 16 O 7.056563 2.825380 6.124122 2.658300 2.624931 17 O 4.675460 8.684079 7.021577 11.214792 11.273049 18 O 8.041302 11.288550 9.960403 14.585057 14.845388 19 N 5.038399 7.936405 7.307081 11.146759 11.058587 20 N 6.149220 9.769755 8.292182 12.780180 12.949724 21 C 1.451990 5.781105 3.801289 7.705056 7.997437 22 C 4.309016 6.838356 6.613371 9.952153 9.697398 23 C 2.450044 5.635874 4.803055 8.052500 7.950827 24 C 4.809855 7.429786 7.193490 10.102127 9.585543 25 C 3.820022 6.975573 6.183926 9.149752 8.775240 26 C 5.109200 8.717675 7.401735 11.625440 11.680184 27 C 7.048137 10.217570 9.068953 13.521554 13.695128 28 C 5.987862 8.349392 8.074869 11.873610 11.800404 29 C 6.905522 9.451890 8.902494 13.000841 13.051699 30 H 5.719248 0.989851 5.029373 3.809141 4.097176 31 H 3.297503 3.831629 0.986961 4.574944 6.186743 32 H 7.960605 4.770610 7.452066 3.282362 0.972411 33 H 6.202035 3.838608 4.558015 0.985540 3.304524 34 H 5.476695 7.119510 7.620740 9.451864 8.509472 35 H 5.150873 7.940842 7.262869 9.408247 8.705689 36 H 6.490525 10.427286 8.580477 13.236839 13.487162 37 H 2.090263 6.117153 4.013173 7.456593 7.677651 38 H 2.039001 6.658903 4.279778 8.650566 9.060033 39 H 4.903730 6.617556 7.041003 9.994580 9.610894 40 H 2.670423 4.822685 4.694412 7.236610 6.961045 41 H 5.647616 8.519013 8.078245 11.143763 10.610441 42 H 4.030407 7.768777 6.405190 9.762890 9.540246 43 H 6.179887 7.888681 8.166743 11.581693 11.395956 44 H 7.746862 9.921014 9.624018 13.632852 13.682618 11 12 13 14 15 11 O 0.000000 12 O 2.632250 0.000000 13 O 3.197664 3.547249 0.000000 14 O 8.549696 7.588043 6.692652 0.000000 15 O 6.703944 4.858330 5.081525 3.724851 0.000000 16 O 9.096052 8.630542 8.299861 3.561535 6.220540 17 O 4.354632 4.283243 3.008788 9.098116 6.612430 18 O 7.487622 8.538344 6.087545 12.065964 10.498324 19 N 3.588028 4.786100 2.355264 8.972514 7.294486 20 N 5.644800 6.336530 4.186152 10.412114 8.457222 21 C 4.577611 3.267659 2.406292 5.699320 3.065233 22 C 2.385818 3.619130 1.414661 7.984532 6.317347 23 C 3.109729 2.414663 1.429375 6.213279 4.016593 24 C 1.414732 2.465930 2.394959 8.462400 6.301916 25 C 2.427102 1.427513 2.378611 7.573684 4.965972 26 C 4.399110 4.977573 2.971319 9.392279 7.313342 27 C 6.300804 7.404532 4.920475 11.075110 9.492903 28 C 4.407508 6.016133 3.329434 9.619033 8.368151 29 C 5.670274 7.182470 4.477683 10.618639 9.379794 30 H 7.877071 7.718283 6.722460 2.984493 5.601713 31 H 8.301811 7.180821 5.936777 1.921085 3.003321 32 H 9.066305 8.282596 9.041923 5.218605 6.540263 33 H 9.768816 8.593789 8.373351 2.069143 4.689104 34 H 0.977127 1.971405 3.615459 8.325854 6.293142 35 H 3.180598 0.969278 4.299817 8.366937 5.383834 36 H 6.344070 6.727619 4.859198 10.858464 8.694572 37 H 4.926770 3.033859 3.350504 5.761078 2.538945 38 H 4.984236 3.842334 2.586843 6.496379 3.877003 39 H 2.337179 4.180201 2.065300 8.104039 6.863322 40 H 3.088888 2.442182 2.076794 5.614846 3.759447 41 H 2.078591 3.066111 3.239224 9.493017 7.149961 42 H 3.316142 2.090324 2.896335 8.099058 5.187905 43 H 4.215952 6.131578 3.459004 9.421701 8.489212 44 H 6.420068 8.121993 5.337346 11.228887 10.255878 16 17 18 19 20 16 O 0.000000 17 O 11.096794 0.000000 18 O 14.031245 4.569744 0.000000 19 N 10.492184 2.307020 4.061104 0.000000 20 N 12.404099 2.284289 2.286937 2.334294 0.000000 21 C 7.941118 3.590704 7.529545 4.335339 5.423501 22 C 9.255282 2.797028 5.528584 1.470159 3.694016 23 C 7.837716 3.346693 7.200790 3.468750 5.102050 24 C 9.553343 2.943418 6.417685 2.563525 4.406509 25 C 8.974451 2.940543 7.158599 3.458528 4.951500 26 C 11.262708 1.223774 3.591147 1.399238 1.378759 27 C 12.928228 3.619705 1.218518 2.845732 1.414566 28 C 10.980566 3.548999 3.576480 1.383163 2.675450 29 C 12.149690 4.070427 2.395979 2.408442 2.385967 30 H 1.980147 9.618440 12.219187 8.829052 10.716436 31 H 5.426897 7.937318 10.837094 8.105356 9.200615 32 H 2.668049 11.595952 15.075574 11.226075 13.218693 33 H 2.995885 10.742356 13.995267 10.709567 12.238612 34 H 8.791775 4.759609 8.283865 4.367801 6.324454 35 H 9.454647 4.429007 8.777192 5.247273 6.552408 36 H 13.036024 2.471566 2.482137 3.240777 1.014252 37 H 7.967339 4.189309 8.404217 5.208520 6.225177 38 H 8.929783 2.883990 6.749655 4.006636 4.653601 39 H 9.010345 3.843152 5.920002 2.052899 4.386153 40 H 6.877971 4.410171 8.108152 4.233914 6.082285 41 H 10.644450 2.729469 6.019348 2.635145 4.050850 42 H 9.799644 2.329984 6.829903 3.582844 4.553628 43 H 10.468773 4.384887 4.508667 2.081766 3.757188 44 H 12.628042 5.151983 2.704647 3.389369 3.376890 21 22 23 24 25 21 C 0.000000 22 C 3.571423 0.000000 23 C 1.516579 2.347412 0.000000 24 C 3.724094 1.545921 2.414453 0.000000 25 C 2.536743 2.435491 1.538286 1.548836 0.000000 26 C 4.249776 2.474899 3.780437 3.100115 3.583584 27 C 6.497625 4.312932 6.054928 5.244083 6.026686 28 C 5.508097 2.468432 4.622593 3.685422 4.752895 29 C 6.464317 3.732472 5.766868 4.858887 5.863314 30 H 6.691650 7.692489 6.509824 8.221630 7.787382 31 H 4.634848 7.332974 5.516229 7.899389 6.909035 32 H 8.464562 9.834811 8.253798 9.709775 9.028559 33 H 7.219321 9.594143 7.687202 9.850425 8.877353 34 H 4.495431 3.099981 3.122291 1.921467 2.310288 35 H 3.851521 4.246887 3.205899 2.926221 1.963755 36 H 5.714395 4.493353 5.604815 5.030111 5.374139 37 H 1.093927 4.370476 2.153049 4.176979 2.736000 38 H 1.091526 3.613398 2.148387 3.881315 2.842067 39 H 4.370904 1.094205 3.035846 2.144714 3.238181 40 H 2.157680 2.912598 1.098910 2.895511 2.156671 41 H 4.457680 2.203695 3.335690 1.097004 2.215110 42 H 2.607611 2.966349 2.182697 2.180873 1.090684 43 H 5.818356 2.580663 4.766133 3.830726 5.003894 44 H 7.413726 4.593325 6.680620 5.757088 6.838360 26 27 28 29 30 26 C 0.000000 27 C 2.518474 0.000000 28 C 2.418457 2.429758 0.000000 29 C 2.846720 1.454932 1.349402 0.000000 30 H 9.651505 11.141792 9.210126 10.328352 0.000000 31 H 8.290353 9.932423 8.822445 9.685716 4.498083 32 H 11.940841 13.906648 11.903713 13.179722 4.185192 33 H 11.137197 12.968229 11.422590 12.494811 3.659477 34 H 5.019955 7.102152 5.302200 6.560943 7.748823 35 H 5.249534 7.695925 6.520722 7.607157 8.625165 36 H 2.028963 2.072291 3.689628 3.306268 11.389807 37 H 5.030719 7.389301 6.452226 7.421484 6.956824 38 H 3.613873 5.800726 5.196352 5.977088 7.601373 39 H 3.338351 4.712238 2.461612 3.810837 7.407680 40 H 4.760061 6.934532 5.244580 6.478288 5.632076 41 H 2.887261 4.919554 3.721795 4.707139 9.316980 42 H 3.272623 5.786861 4.958397 5.891084 8.616541 43 H 3.359345 3.432135 1.084506 2.131360 8.689996 44 H 3.928268 2.187195 2.125579 1.081609 10.761495 31 32 33 34 35 31 H 0.000000 32 H 6.890828 0.000000 33 H 3.694739 4.106408 0.000000 34 H 8.157435 8.518866 9.384601 0.000000 35 H 7.891371 8.944987 9.295280 2.504477 0.000000 36 H 9.525204 13.809073 12.669729 6.939026 6.833927 37 H 4.772662 8.199852 7.035572 4.632816 3.467227 38 H 5.206939 9.542610 8.104138 5.030395 4.268332 39 H 7.664807 9.649137 9.684626 3.182376 4.881448 40 H 5.246141 7.212888 6.956407 2.937825 3.376706 41 H 8.833813 10.734978 10.887033 2.571177 3.209226 42 H 7.214274 9.864508 9.435000 3.239409 2.185327 43 H 8.826491 11.423018 11.179258 5.148678 6.731372 44 H 10.362810 13.766073 13.125625 7.349931 8.578872 36 37 38 39 40 36 H 0.000000 37 H 6.421088 0.000000 38 H 4.820571 1.793907 0.000000 39 H 5.284325 5.171487 4.553813 0.000000 40 H 6.647521 2.540594 3.056878 3.266048 0.000000 41 H 4.590706 4.853750 4.404599 2.816413 3.939404 42 H 4.786847 2.708097 2.539430 3.940890 3.031198 43 H 4.770871 6.764129 5.694960 2.099352 5.175844 44 H 4.219739 8.399386 6.965567 4.471655 7.310968 41 42 43 44 41 H 0.000000 42 H 2.393989 0.000000 43 H 4.044952 5.421773 0.000000 44 H 5.626235 6.931321 2.488048 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.425776 -0.720603 0.640569 2 15 0 -1.410787 -1.293357 -1.339067 3 15 0 -5.828616 0.640892 0.669042 4 8 0 -1.956034 -0.534221 0.078076 5 8 0 -4.247259 0.616719 0.184215 6 8 0 0.151540 -1.333488 -1.077117 7 8 0 -3.233191 -0.567577 2.206448 8 8 0 -1.800915 -2.813319 -1.086102 9 8 0 -6.542845 -0.389810 -0.302546 10 8 0 -6.377491 2.031327 0.126704 11 8 0 2.591601 3.328268 0.542925 12 8 0 1.410506 2.888867 -1.768067 13 8 0 2.220827 0.158270 0.346217 14 8 0 -4.131562 -1.936740 0.123332 15 8 0 -1.899187 -0.584249 -2.534069 16 8 0 -5.878593 0.422472 2.139896 17 8 0 4.600298 0.043696 -1.491661 18 8 0 7.904547 -1.930376 0.971576 19 7 0 4.526880 0.317678 0.797855 20 7 0 6.225820 -0.924572 -0.211772 21 6 0 1.037167 -0.356322 -1.684642 22 6 0 3.249719 1.043864 0.744176 23 6 0 1.422334 0.725989 -0.694560 24 6 0 3.199799 2.278520 -0.184804 25 6 0 2.271695 1.833110 -1.342011 26 6 0 5.080346 -0.177694 -0.387956 27 6 0 6.888500 -1.258075 0.992649 28 6 0 5.093799 0.015374 2.022745 29 6 0 6.217409 -0.718166 2.165236 30 1 0 -4.092383 -0.289929 2.612042 31 1 0 -2.743302 -2.888506 -0.802651 32 1 0 -6.446797 2.684332 0.843896 33 1 0 -6.008372 -1.215460 -0.365230 34 1 0 1.956359 3.739313 -0.075369 35 1 0 1.809115 3.318844 -2.539903 36 1 0 6.641853 -1.282372 -1.064768 37 1 0 0.548815 0.088822 -2.556442 38 1 0 1.925418 -0.912330 -1.990084 39 1 0 3.071298 1.394742 1.765124 40 1 0 0.520643 1.183137 -0.263779 41 1 0 4.198776 2.567820 -0.533759 42 1 0 2.863319 1.440684 -2.170005 43 1 0 4.564227 0.423615 2.876588 44 1 0 6.637273 -0.926757 3.139957 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2950830 0.0523942 0.0510902 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3705.0782414171 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17442361 A.U. after 10 cycles Convg = 0.8324D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000157185 RMS 0.000035140 Step number 65 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-6.50D+00 RLast= 2.97D-02 DXMaxT set to 9.69D-02 Eigenvalues --- 0.00142 0.00184 0.00316 0.00372 0.00440 Eigenvalues --- 0.00497 0.00548 0.00848 0.01054 0.01123 Eigenvalues --- 0.01405 0.01849 0.02344 0.02460 0.02602 Eigenvalues --- 0.02620 0.02668 0.02789 0.03073 0.03309 Eigenvalues --- 0.03398 0.03617 0.04216 0.04506 0.04781 Eigenvalues --- 0.04871 0.05326 0.05362 0.05519 0.05653 Eigenvalues --- 0.05743 0.05828 0.06233 0.06587 0.06770 Eigenvalues --- 0.07318 0.07555 0.08144 0.08646 0.10920 Eigenvalues --- 0.12027 0.13477 0.13577 0.14536 0.14689 Eigenvalues --- 0.15264 0.15350 0.15462 0.15654 0.15836 Eigenvalues --- 0.15985 0.16006 0.16098 0.16129 0.16228 Eigenvalues --- 0.16683 0.16780 0.17117 0.17457 0.17693 Eigenvalues --- 0.18042 0.18511 0.18661 0.20632 0.20844 Eigenvalues --- 0.21573 0.21966 0.22251 0.22365 0.22437 Eigenvalues --- 0.23424 0.23592 0.24300 0.24421 0.24989 Eigenvalues --- 0.25065 0.25406 0.26188 0.27683 0.28656 Eigenvalues --- 0.31027 0.32912 0.33762 0.33930 0.34007 Eigenvalues --- 0.34308 0.34463 0.35166 0.36773 0.37253 Eigenvalues --- 0.38796 0.40388 0.42995 0.44213 0.45617 Eigenvalues --- 0.47545 0.48491 0.49288 0.50639 0.51035 Eigenvalues --- 0.51341 0.51969 0.52288 0.54595 0.56463 Eigenvalues --- 0.60910 0.61061 0.62323 0.64534 0.72831 Eigenvalues --- 0.75716 0.77354 0.78266 0.81974 0.87849 Eigenvalues --- 0.92243 0.94054 0.95318 0.96921 0.97801 Eigenvalues --- 0.98770 0.99478 0.99859 1.00290 1.01887 Eigenvalues --- 1.063631000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.70570 -0.45885 -0.74119 0.37609 0.26711 DIIS coeff's: -0.03654 -0.26879 0.13589 -0.00349 -0.03442 DIIS coeff's: 0.05557 -0.04057 0.04876 -0.02712 0.02185 Cosine: 0.872 > 0.500 Length: 0.873 GDIIS step was calculated using 15 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.01346550 RMS(Int)= 0.00001911 Iteration 2 RMS(Cart)= 0.00005403 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99465 0.00004 0.00024 0.00001 0.00025 2.99490 R2 3.08872 -0.00005 0.00032 -0.00013 0.00020 3.08891 R3 2.99537 0.00009 -0.00013 0.00008 -0.00006 2.99531 R4 2.83122 -0.00005 -0.00005 -0.00004 -0.00009 2.83113 R5 3.20802 -0.00002 0.00019 0.00003 0.00022 3.20824 R6 2.99454 0.00006 -0.00017 0.00013 -0.00003 2.99451 R7 3.00370 -0.00000 0.00004 -0.00001 0.00003 3.00373 R8 2.78335 -0.00001 0.00004 -0.00002 0.00002 2.78338 R9 3.12596 -0.00016 -0.00020 -0.00013 -0.00033 3.12563 R10 2.99773 0.00006 -0.00007 0.00005 -0.00002 2.99772 R11 3.00502 0.00006 -0.00007 0.00009 0.00002 3.00504 R12 2.81158 -0.00003 0.00003 -0.00005 -0.00002 2.81156 R13 2.74386 -0.00003 -0.00005 -0.00009 -0.00014 2.74373 R14 1.87055 -0.00001 0.00012 -0.00006 0.00007 1.87061 R15 1.86509 -0.00001 0.00020 -0.00003 0.00017 1.86525 R16 1.86240 -0.00006 -0.00017 -0.00003 -0.00020 1.86220 R17 1.83759 -0.00000 -0.00001 0.00001 0.00001 1.83760 R18 2.67346 -0.00002 0.00002 -0.00005 -0.00003 2.67342 R19 1.84650 -0.00003 0.00003 -0.00002 0.00001 1.84651 R20 2.69761 0.00006 0.00019 0.00001 0.00020 2.69781 R21 1.83167 -0.00001 -0.00002 -0.00000 -0.00002 1.83165 R22 2.67332 -0.00001 -0.00000 -0.00006 -0.00006 2.67327 R23 2.70113 -0.00002 -0.00003 -0.00012 -0.00015 2.70097 R24 2.31260 -0.00003 -0.00004 0.00000 -0.00003 2.31256 R25 2.30267 0.00001 -0.00000 -0.00000 -0.00000 2.30266 R26 2.77820 -0.00003 0.00006 -0.00004 0.00002 2.77821 R27 2.64418 -0.00005 -0.00008 0.00005 -0.00003 2.64415 R28 2.61380 0.00000 -0.00001 -0.00000 -0.00002 2.61378 R29 2.60548 0.00002 -0.00003 0.00004 0.00001 2.60549 R30 2.67314 -0.00000 0.00003 -0.00001 0.00002 2.67316 R31 1.91666 -0.00000 -0.00000 0.00001 0.00001 1.91667 R32 2.86592 -0.00004 -0.00030 0.00013 -0.00017 2.86575 R33 2.06722 0.00001 0.00006 -0.00000 0.00006 2.06729 R34 2.06269 -0.00000 -0.00002 0.00001 -0.00002 2.06267 R35 2.92137 0.00002 0.00007 0.00003 0.00011 2.92147 R36 2.06775 -0.00000 0.00001 0.00002 0.00003 2.06778 R37 2.90694 0.00001 0.00001 0.00006 0.00007 2.90701 R38 2.07664 0.00004 0.00009 -0.00000 0.00009 2.07673 R39 2.92688 0.00000 0.00004 0.00003 0.00008 2.92695 R40 2.07304 0.00001 -0.00000 0.00000 0.00000 2.07304 R41 2.06109 0.00003 0.00003 -0.00000 0.00003 2.06112 R42 2.74942 0.00001 0.00005 0.00000 0.00006 2.74948 R43 2.55000 0.00000 0.00003 -0.00003 0.00000 2.55000 R44 2.04942 -0.00000 -0.00000 0.00001 0.00001 2.04943 R45 2.04394 0.00000 -0.00000 0.00001 0.00001 2.04396 A1 1.84502 -0.00003 -0.00035 -0.00010 -0.00045 1.84457 A2 1.79940 0.00001 0.00036 -0.00003 0.00033 1.79973 A3 1.99307 -0.00005 -0.00026 0.00009 -0.00017 1.99290 A4 1.83164 0.00003 0.00011 0.00005 0.00015 1.83180 A5 1.90815 0.00004 0.00005 0.00004 0.00009 1.90824 A6 2.06764 0.00000 0.00007 -0.00006 0.00001 2.06765 A7 1.76195 -0.00003 0.00045 -0.00013 0.00032 1.76227 A8 1.78844 -0.00005 0.00014 -0.00004 0.00011 1.78855 A9 1.93424 0.00007 0.00002 0.00011 0.00013 1.93437 A10 1.76345 -0.00003 -0.00023 0.00001 -0.00022 1.76322 A11 2.06375 0.00005 -0.00008 -0.00001 -0.00009 2.06367 A12 2.10379 -0.00003 -0.00018 0.00003 -0.00015 2.10364 A13 1.81462 -0.00006 -0.00009 0.00005 -0.00005 1.81457 A14 1.81603 0.00001 0.00008 0.00009 0.00017 1.81620 A15 1.89622 0.00006 0.00021 -0.00003 0.00018 1.89641 A16 1.77606 0.00002 -0.00014 -0.00012 -0.00026 1.77581 A17 2.08861 -0.00001 -0.00004 -0.00005 -0.00009 2.08851 A18 2.04197 -0.00002 -0.00002 0.00007 0.00006 2.04203 A19 2.14314 -0.00014 -0.00009 -0.00013 -0.00023 2.14291 A20 1.99390 0.00007 0.00037 0.00027 0.00064 1.99454 A21 2.11197 0.00004 0.00012 -0.00015 -0.00004 2.11193 A22 1.90330 0.00005 0.00027 0.00005 0.00032 1.90362 A23 1.93148 -0.00001 0.00002 0.00002 0.00004 1.93152 A24 1.91677 0.00000 0.00047 0.00012 0.00060 1.91737 A25 1.93932 -0.00001 0.00023 -0.00003 0.00020 1.93951 A26 1.84018 -0.00010 -0.00032 -0.00003 -0.00035 1.83983 A27 1.89405 -0.00002 0.00012 -0.00013 -0.00001 1.89403 A28 1.94173 -0.00001 -0.00017 0.00006 -0.00009 1.94164 A29 2.08008 -0.00008 -0.00032 0.00009 -0.00024 2.07984 A30 2.09019 0.00006 0.00012 -0.00007 0.00005 2.09024 A31 2.10714 0.00001 0.00001 -0.00001 0.00000 2.10714 A32 2.24685 -0.00000 0.00000 -0.00001 -0.00000 2.24684 A33 2.00911 0.00000 -0.00002 0.00002 0.00000 2.00911 A34 2.02722 0.00000 0.00001 -0.00001 0.00000 2.02722 A35 1.94124 0.00006 0.00131 -0.00016 0.00116 1.94240 A36 1.91241 0.00002 0.00016 -0.00022 -0.00007 1.91235 A37 1.84484 -0.00007 -0.00084 0.00008 -0.00076 1.84408 A38 1.92117 -0.00008 -0.00066 0.00015 -0.00051 1.92067 A39 1.91722 0.00006 0.00030 -0.00003 0.00027 1.91749 A40 1.92576 -0.00000 -0.00027 0.00018 -0.00009 1.92567 A41 1.91015 -0.00004 -0.00046 0.00009 -0.00037 1.90978 A42 1.88329 0.00001 0.00009 -0.00007 0.00003 1.88332 A43 1.92264 0.00000 0.00028 -0.00016 0.00011 1.92275 A44 2.03140 0.00002 0.00016 -0.00003 0.00012 2.03152 A45 1.84002 0.00002 0.00008 0.00005 0.00013 1.84015 A46 1.87478 -0.00000 -0.00012 0.00011 -0.00001 1.87477 A47 1.91111 0.00007 0.00036 -0.00003 0.00033 1.91144 A48 1.85863 0.00001 -0.00006 0.00003 -0.00003 1.85860 A49 1.91577 -0.00002 0.00018 -0.00002 0.00016 1.91592 A50 1.95960 -0.00009 -0.00053 -0.00002 -0.00055 1.95905 A51 1.92240 -0.00000 0.00018 0.00008 0.00026 1.92266 A52 1.89510 0.00003 -0.00013 -0.00004 -0.00017 1.89493 A53 1.87275 0.00002 0.00005 -0.00006 -0.00001 1.87274 A54 1.91782 -0.00002 -0.00031 0.00012 -0.00019 1.91764 A55 1.93846 0.00000 0.00029 -0.00009 0.00021 1.93866 A56 1.81177 -0.00001 -0.00011 0.00005 -0.00006 1.81172 A57 1.95235 0.00001 0.00003 -0.00002 0.00001 1.95236 A58 1.96476 0.00000 0.00001 0.00000 0.00001 1.96477 A59 1.90160 0.00000 -0.00013 0.00010 -0.00004 1.90156 A60 1.95175 -0.00001 -0.00006 -0.00017 -0.00023 1.95153 A61 1.94632 -0.00001 -0.00022 0.00006 -0.00016 1.94616 A62 1.79606 -0.00000 -0.00004 -0.00010 -0.00013 1.79593 A63 1.93914 -0.00000 0.00021 0.00000 0.00021 1.93935 A64 1.92370 0.00003 0.00026 0.00010 0.00036 1.92406 A65 2.14732 -0.00004 -0.00009 0.00004 -0.00005 2.14727 A66 2.14021 0.00003 0.00007 -0.00003 0.00004 2.14025 A67 1.99556 0.00001 0.00002 -0.00001 0.00001 1.99557 A68 2.10132 0.00001 0.00001 0.00001 0.00002 2.10134 A69 2.21842 -0.00000 0.00003 -0.00003 0.00000 2.21842 A70 1.96345 -0.00001 -0.00004 0.00002 -0.00002 1.96343 A71 2.15749 -0.00001 -0.00002 0.00002 -0.00001 2.15748 A72 1.99852 0.00000 0.00007 -0.00006 0.00001 1.99853 A73 2.12715 0.00000 -0.00004 0.00004 -0.00000 2.12714 A74 2.09520 0.00000 0.00000 0.00000 0.00001 2.09520 A75 2.06653 -0.00000 -0.00006 0.00001 -0.00005 2.06648 A76 2.12143 0.00000 0.00005 -0.00001 0.00004 2.12147 D1 -1.75417 -0.00004 -0.00018 -0.00112 -0.00129 -1.75547 D2 2.61075 -0.00006 -0.00031 -0.00112 -0.00143 2.60932 D3 0.34409 -0.00004 -0.00050 -0.00108 -0.00159 0.34250 D4 3.14146 -0.00006 0.00031 0.00010 0.00041 -3.14131 D5 -1.24653 -0.00005 0.00062 0.00005 0.00067 -1.24586 D6 0.98848 -0.00000 0.00081 0.00003 0.00084 0.98932 D7 2.72937 -0.00003 -0.00177 -0.00087 -0.00264 2.72673 D8 0.80113 -0.00001 -0.00156 -0.00077 -0.00233 0.79881 D9 -1.33349 -0.00008 -0.00176 -0.00081 -0.00258 -1.33607 D10 -2.71058 0.00006 0.00154 0.00028 0.00183 -2.70875 D11 -0.89482 0.00001 0.00146 0.00024 0.00170 -0.89311 D12 1.37162 -0.00002 0.00135 0.00032 0.00167 1.37328 D13 -1.74562 -0.00009 0.00112 -0.00031 0.00081 -1.74481 D14 2.70185 -0.00002 0.00092 -0.00024 0.00068 2.70252 D15 0.36617 0.00000 0.00145 -0.00028 0.00117 0.36733 D16 0.87077 0.00001 -0.00255 0.00038 -0.00217 0.86860 D17 2.68536 -0.00005 -0.00210 0.00024 -0.00187 2.68349 D18 -1.28622 -0.00002 -0.00259 0.00025 -0.00233 -1.28855 D19 -1.30382 -0.00001 -0.00045 0.00024 -0.00021 -1.30403 D20 3.12605 -0.00001 -0.00029 0.00032 0.00002 3.12607 D21 0.93861 -0.00003 -0.00044 0.00019 -0.00025 0.93836 D22 0.80738 -0.00002 -0.00244 -0.00058 -0.00302 0.80436 D23 2.69058 -0.00003 -0.00243 -0.00050 -0.00293 2.68765 D24 -1.31130 -0.00005 -0.00261 -0.00055 -0.00316 -1.31445 D25 -1.80119 -0.00002 0.00485 0.00101 0.00587 -1.79532 D26 2.59990 0.00004 0.00497 0.00097 0.00595 2.60584 D27 0.29018 0.00005 0.00516 0.00109 0.00625 0.29644 D28 1.76443 -0.00012 -0.00968 -0.00025 -0.00993 1.75450 D29 -0.36368 -0.00008 -0.00982 -0.00018 -0.01001 -0.37368 D30 -2.43869 -0.00005 -0.00912 -0.00033 -0.00945 -2.44813 D31 -2.36746 0.00000 -0.00129 0.00020 -0.00110 -2.36857 D32 -0.40854 -0.00001 -0.00154 0.00028 -0.00126 -0.40980 D33 1.77697 -0.00002 -0.00155 0.00031 -0.00124 1.77573 D34 -2.62172 0.00000 0.00202 -0.00035 0.00167 -2.62005 D35 1.68791 0.00001 0.00217 -0.00019 0.00198 1.68988 D36 -0.47499 -0.00001 0.00204 -0.00024 0.00180 -0.47319 D37 -2.30284 -0.00002 -0.00074 -0.00002 -0.00076 -2.30359 D38 -0.07672 -0.00002 -0.00079 -0.00005 -0.00084 -0.07756 D39 1.96498 -0.00002 -0.00073 -0.00004 -0.00077 1.96421 D40 2.48176 -0.00005 0.00039 0.00005 0.00044 2.48220 D41 0.35916 0.00002 0.00085 0.00008 0.00093 0.36009 D42 -1.68908 -0.00002 0.00095 0.00012 0.00107 -1.68801 D43 1.15222 -0.00001 -0.00040 0.00012 -0.00027 1.15194 D44 -0.98798 0.00000 -0.00026 0.00016 -0.00010 -0.98807 D45 -3.06347 -0.00002 -0.00026 0.00001 -0.00025 -3.06372 D46 -1.87497 0.00000 0.00147 0.00006 0.00153 -1.87343 D47 2.26803 0.00001 0.00161 0.00010 0.00171 2.26974 D48 0.19253 -0.00001 0.00161 -0.00006 0.00155 0.19409 D49 0.09261 0.00000 0.00134 -0.00007 0.00127 0.09388 D50 -3.06301 -0.00000 0.00143 -0.00035 0.00107 -3.06194 D51 3.11865 -0.00001 -0.00054 -0.00001 -0.00055 3.11810 D52 -0.03697 -0.00001 -0.00046 -0.00029 -0.00075 -0.03772 D53 3.06710 -0.00002 -0.00148 0.00012 -0.00137 3.06573 D54 -0.08155 -0.00001 -0.00147 -0.00002 -0.00150 -0.08305 D55 0.04172 -0.00000 0.00044 0.00005 0.00049 0.04221 D56 -3.10693 0.00000 0.00045 -0.00010 0.00035 -3.10657 D57 3.14121 0.00002 0.00020 0.00059 0.00079 -3.14119 D58 0.01358 0.00003 0.00011 0.00087 0.00098 0.01456 D59 -0.00449 -0.00001 0.00017 -0.00048 -0.00031 -0.00480 D60 -3.13212 -0.00001 0.00008 -0.00020 -0.00012 -3.13224 D61 -3.13682 -0.00002 0.00007 -0.00054 -0.00046 -3.13728 D62 0.00725 -0.00003 0.00025 -0.00106 -0.00080 0.00644 D63 0.00892 0.00001 0.00010 0.00054 0.00064 0.00956 D64 -3.13020 0.00001 0.00028 0.00002 0.00030 -3.12990 D65 1.15856 -0.00001 -0.00144 -0.00010 -0.00154 1.15702 D66 -3.06399 -0.00001 -0.00161 -0.00010 -0.00170 -3.06569 D67 -0.94977 -0.00003 -0.00200 -0.00011 -0.00211 -0.95188 D68 -3.00161 0.00001 -0.00081 -0.00039 -0.00120 -3.00282 D69 -0.94098 0.00001 -0.00098 -0.00039 -0.00136 -0.94234 D70 1.17324 -0.00001 -0.00137 -0.00040 -0.00177 1.17147 D71 -0.87771 -0.00000 -0.00138 -0.00008 -0.00146 -0.87918 D72 1.18292 -0.00000 -0.00155 -0.00008 -0.00163 1.18130 D73 -2.98604 -0.00002 -0.00194 -0.00009 -0.00203 -2.98807 D74 1.79853 -0.00001 0.00003 0.00014 0.00017 1.79869 D75 -0.23162 0.00001 0.00041 -0.00000 0.00041 -0.23121 D76 -2.35455 0.00001 0.00045 -0.00002 0.00043 -2.35412 D77 -2.33050 -0.00004 -0.00039 0.00018 -0.00022 -2.33072 D78 1.92254 -0.00002 -0.00002 0.00004 0.00002 1.92257 D79 -0.20039 -0.00002 0.00002 0.00002 0.00004 -0.20035 D80 -0.27397 -0.00002 -0.00028 0.00030 0.00002 -0.27395 D81 -2.30412 0.00001 0.00010 0.00016 0.00026 -2.30385 D82 1.85614 0.00001 0.00014 0.00014 0.00028 1.85642 D83 -2.55619 0.00001 -0.00043 0.00016 -0.00027 -2.55646 D84 -0.48245 -0.00001 -0.00058 -0.00004 -0.00062 -0.48307 D85 1.57597 0.00002 -0.00020 0.00002 -0.00018 1.57579 D86 1.63553 -0.00003 -0.00053 0.00019 -0.00034 1.63519 D87 -2.57391 -0.00005 -0.00068 -0.00001 -0.00069 -2.57460 D88 -0.51550 -0.00002 -0.00030 0.00005 -0.00025 -0.51574 D89 -0.49430 0.00000 -0.00032 0.00013 -0.00019 -0.49449 D90 1.57945 -0.00001 -0.00047 -0.00007 -0.00054 1.57891 D91 -2.64532 0.00002 -0.00009 -0.00001 -0.00010 -2.64542 D92 0.46302 -0.00002 0.00000 -0.00002 -0.00002 0.46300 D93 -1.57537 -0.00001 0.00021 0.00000 0.00021 -1.57516 D94 2.63856 -0.00002 -0.00013 0.00001 -0.00013 2.63843 D95 2.46123 -0.00002 -0.00013 -0.00001 -0.00013 2.46110 D96 0.42284 -0.00001 0.00008 0.00001 0.00009 0.42294 D97 -1.64641 -0.00001 -0.00026 0.00002 -0.00024 -1.64666 D98 -1.70733 -0.00001 -0.00016 0.00000 -0.00015 -1.70748 D99 2.53747 -0.00000 0.00005 0.00002 0.00007 2.53754 D100 0.46822 -0.00001 -0.00029 0.00003 -0.00027 0.46795 D101 3.13890 0.00001 -0.00009 0.00013 0.00003 3.13893 D102 -0.01062 0.00000 -0.00026 0.00003 -0.00023 -0.01085 D103 -0.00537 0.00002 -0.00029 0.00069 0.00040 -0.00497 D104 3.12830 0.00001 -0.00046 0.00060 0.00014 3.12844 D105 -0.01842 -0.00000 -0.00003 -0.00027 -0.00030 -0.01872 D106 3.13135 0.00001 0.00014 -0.00018 -0.00003 3.13132 D107 3.13073 -0.00001 -0.00004 -0.00012 -0.00016 3.13057 D108 -0.00268 0.00000 0.00013 -0.00002 0.00011 -0.00257 Item Value Threshold Converged? Maximum Force 0.000157 0.002500 YES RMS Force 0.000035 0.001667 YES Maximum Displacement 0.048601 0.010000 NO RMS Displacement 0.013483 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.882259 0.000000 3 P 2.762418 5.224707 0.000000 4 O 1.584831 1.697727 4.089895 0.000000 5 O 1.634583 3.743987 1.654011 2.565997 0.000000 6 O 4.015383 1.584625 6.535934 2.533230 4.974994 7 O 1.585051 4.051967 3.250015 2.482788 2.553702 8 O 3.161652 1.589507 5.588684 2.564132 4.399912 9 O 3.274035 5.314167 1.586324 4.605327 2.553188 10 O 4.068580 6.154313 1.590200 5.111750 2.557834 11 O 7.243190 6.390039 8.821500 5.975899 7.348773 12 O 6.499927 5.059998 7.962793 5.145489 6.402820 13 O 5.708991 4.253136 8.053873 4.230098 6.470259 14 O 1.498171 3.154488 3.135326 2.588756 2.556938 15 O 3.526237 1.472901 5.217274 2.613470 3.789065 16 O 3.094443 5.917564 1.487815 4.533996 2.554161 17 O 8.332631 6.159896 10.660508 6.759944 9.017010 18 O 11.379327 9.614215 13.952515 9.982287 12.420647 19 N 8.005686 6.508470 10.341133 6.564438 8.781980 20 N 9.676685 7.725628 12.171798 8.183745 10.578955 21 C 5.045539 2.643741 7.327033 3.478086 5.689915 22 C 6.890834 5.608762 9.067672 5.467412 7.511192 23 C 5.226856 3.533863 7.370592 3.681976 5.730476 24 C 7.310530 5.940614 9.201857 5.871076 7.626541 25 C 6.548144 4.827636 8.426571 5.046413 6.800830 26 C 8.572918 6.652343 10.976811 7.049965 9.366155 27 C 10.314657 8.615983 12.839748 8.904788 11.301143 28 C 8.640663 7.431393 10.996096 7.315842 9.514043 29 C 9.740097 8.407776 12.186216 8.418997 10.708437 30 H 2.125440 4.879572 2.767061 3.323408 2.595781 31 H 2.690370 2.146693 4.912691 2.633346 3.938540 32 H 4.554890 6.775845 2.142191 5.574271 3.087472 33 H 2.815962 4.700133 2.132951 4.133117 2.599127 34 H 7.021395 6.179907 8.399847 5.791610 6.938927 35 H 7.341208 5.748912 8.710634 5.992290 7.173783 36 H 10.214117 8.056031 12.724619 8.694956 11.113028 37 H 5.170306 2.691009 7.175686 3.693456 5.557078 38 H 5.965241 3.422392 8.344333 4.413300 6.721790 39 H 6.905941 6.071080 8.971931 5.626939 7.502519 40 H 4.468586 3.313254 6.430161 3.028036 4.811947 41 H 8.377844 6.853645 10.269463 6.912085 8.687221 42 H 7.218990 5.140522 9.178748 5.671627 7.535562 43 H 8.351391 7.503351 10.594444 7.140233 9.186149 44 H 10.344938 9.210107 12.772023 9.110179 11.354679 6 7 8 9 10 6 O 0.000000 7 O 4.777452 0.000000 8 O 2.449685 4.234080 0.000000 9 O 6.805839 4.157257 5.383104 0.000000 10 O 7.443760 4.579446 6.773749 2.464193 0.000000 11 O 5.506323 7.196010 7.721756 9.881127 9.048906 12 O 4.460725 7.029183 6.577603 8.724407 8.059773 13 O 2.921635 5.793723 5.200583 8.791330 8.784326 14 O 4.487905 2.649665 2.766554 2.897959 4.560648 15 O 2.624722 4.925607 2.659802 5.157814 5.830524 16 O 7.057309 2.826067 6.124147 2.658212 2.624979 17 O 4.674973 8.672760 7.023095 11.211961 11.266695 18 O 8.037579 11.258857 9.958735 14.569557 14.822915 19 N 5.038205 7.915820 7.306911 11.131488 11.036492 20 N 6.146988 9.747879 8.292232 12.770210 12.934062 21 C 1.451918 5.781002 3.801161 7.706317 7.998359 22 C 4.309456 6.822134 6.612242 9.935851 9.674700 23 C 2.450878 5.632051 4.801544 8.045170 7.941268 24 C 4.810383 7.421941 7.192030 10.090246 9.569182 25 C 3.820321 6.974812 6.182512 9.145331 8.769532 26 C 5.108085 8.699945 7.402193 11.616448 11.665986 27 C 7.045063 10.189529 9.067517 13.505696 13.672283 28 C 5.986531 8.321549 8.073160 11.851987 11.770416 29 C 6.903036 9.421045 8.900390 12.979317 13.021851 30 H 5.719156 0.989886 5.029058 3.809624 4.097145 31 H 3.297047 3.829139 0.987049 4.575179 6.186090 32 H 7.957669 4.769456 7.449686 3.283535 0.972414 33 H 6.202015 3.839665 4.557695 0.985433 3.303898 34 H 5.478170 7.120508 7.618428 9.438782 8.492493 35 H 5.150411 7.949241 7.259917 9.409132 8.709364 36 H 6.487817 10.407293 8.580837 13.230715 13.476252 37 H 2.090177 6.123404 4.012448 7.463144 7.686115 38 H 2.038362 6.655876 4.281565 8.653589 9.061864 39 H 4.904384 6.597611 7.039075 9.971952 9.579881 40 H 2.672693 4.822818 4.692233 7.225910 6.947823 41 H 5.647805 8.510680 8.077237 11.133737 10.596179 42 H 4.030023 7.768169 6.404601 9.763309 9.540338 43 H 6.179094 7.858885 8.164462 11.555384 11.360030 44 H 7.744010 9.886322 9.621091 13.607359 13.647885 11 12 13 14 15 11 O 0.000000 12 O 2.631798 0.000000 13 O 3.197782 3.547331 0.000000 14 O 8.540245 7.587222 6.682545 0.000000 15 O 6.690878 4.849577 5.074326 3.725028 0.000000 16 O 9.081447 8.634605 8.283303 3.563158 6.222364 17 O 4.353975 4.282937 3.008395 9.093604 6.615359 18 O 7.488913 8.538760 6.085842 12.050970 10.498169 19 N 3.588203 4.786215 2.354937 8.960795 7.290139 20 N 5.645267 6.336653 4.184994 10.401760 8.458399 21 C 4.577009 3.266999 2.406434 5.698509 3.065247 22 C 2.385845 3.619091 1.414632 7.973221 6.309329 23 C 3.109357 2.414742 1.429294 6.207788 4.008976 24 C 1.414715 2.465862 2.395007 8.454698 6.293753 25 C 2.426963 1.427619 2.378550 7.570267 4.960061 26 C 4.399128 4.977570 2.970557 9.383550 7.313405 27 C 6.301944 7.404895 4.918921 11.060573 9.491570 28 C 4.408517 6.016445 3.328434 9.602757 8.361555 29 C 5.671578 7.182871 4.476256 10.601361 9.374818 30 H 7.867476 7.724311 6.706434 2.985731 5.602721 31 H 8.296300 7.178475 5.932577 1.918627 3.004157 32 H 9.037597 8.278000 9.017764 5.218935 6.538578 33 H 9.753513 8.590244 8.361290 2.070922 4.689215 34 H 0.977130 1.970744 3.616033 8.319804 6.279982 35 H 3.181433 0.969268 4.299817 8.367131 5.376611 36 H 6.344461 6.727690 4.857950 10.849984 8.698339 37 H 4.925430 3.032564 3.350436 5.763899 2.540841 38 H 4.983807 3.840793 2.587923 6.496127 3.881621 39 H 2.337210 4.179969 2.065365 8.089537 6.851895 40 H 3.087934 2.442107 2.076871 5.608818 3.746225 41 H 2.078722 3.066110 3.239139 9.486058 7.144096 42 H 3.316199 2.090316 2.896349 8.097703 5.187030 43 H 4.217091 6.131923 3.458295 9.403334 8.479691 44 H 6.421716 8.122512 5.335827 11.209020 10.249507 16 17 18 19 20 16 O 0.000000 17 O 11.087366 0.000000 18 O 14.002387 4.569784 0.000000 19 N 10.469612 2.306961 4.061118 0.000000 20 N 12.383721 2.284304 2.286959 2.334291 0.000000 21 C 7.941882 3.591433 7.528379 4.335751 5.423189 22 C 9.235135 2.796729 5.528507 1.470167 3.693881 23 C 7.831285 3.346778 7.199697 3.468670 5.101464 24 C 9.541090 2.942766 6.418559 2.563676 4.406808 25 C 8.971564 2.940124 7.158667 3.458643 4.951410 26 C 11.245684 1.223756 3.591169 1.399223 1.378765 27 C 12.900421 3.619719 1.218517 2.845746 1.414577 28 C 10.949549 3.548941 3.576507 1.383155 2.675462 29 C 12.116696 4.070400 2.396006 2.408432 2.385983 30 H 1.980683 9.606237 12.187189 8.806096 10.692987 31 H 5.425947 7.937357 10.831771 8.101537 9.197871 32 H 2.669122 11.582897 15.044525 11.196555 13.195243 33 H 2.997409 10.739279 13.981553 10.696257 12.229606 34 H 8.784614 4.758591 8.284751 4.367909 6.324534 35 H 9.461768 4.428655 8.778426 5.247950 6.553007 36 H 13.019034 2.471603 2.482172 3.240776 1.014257 37 H 7.975174 4.191097 8.404276 5.209246 6.226004 38 H 8.929424 2.884902 6.749417 4.008109 4.654011 39 H 8.983717 3.842914 5.920313 2.053018 4.386282 40 H 6.871849 4.410116 8.106886 4.233523 6.081572 41 H 10.632821 2.728582 6.021044 2.635356 4.051552 42 H 9.799590 2.329997 6.830417 3.583427 4.553983 43 H 10.433453 4.384821 4.508697 2.081768 3.757205 44 H 12.589946 5.151960 2.704636 3.389380 3.376897 21 22 23 24 25 21 C 0.000000 22 C 3.571562 0.000000 23 C 1.516490 2.347245 0.000000 24 C 3.723900 1.545977 2.414386 0.000000 25 C 2.536232 2.435514 1.538321 1.548877 0.000000 26 C 4.249979 2.474722 3.780180 3.100085 3.583459 27 C 6.496711 4.312864 6.053970 5.244880 6.026763 28 C 5.507704 2.468467 4.621939 3.686166 4.753099 29 C 6.463472 3.732457 5.765922 4.859801 5.863490 30 H 6.691284 7.673709 6.504579 8.211414 7.785280 31 H 4.634627 7.328332 5.513076 7.895590 6.906693 32 H 8.461192 9.805468 8.239623 9.687487 9.018068 33 H 7.219219 9.579795 7.679833 9.839502 8.872289 34 H 4.494949 3.100194 3.122395 1.921214 2.310031 35 H 3.849876 4.247396 3.205615 2.927019 1.963831 36 H 5.713937 4.493176 5.604170 5.030335 5.373951 37 H 1.093961 4.370455 2.152628 4.176612 2.735473 38 H 1.091516 3.614400 2.148494 3.881140 2.840894 39 H 4.370838 1.094219 3.035449 2.144767 3.238123 40 H 2.157824 2.912076 1.098957 2.895057 2.156610 41 H 4.457541 2.203751 3.335666 1.097006 2.215154 42 H 2.607204 2.966731 2.182891 2.181178 1.090699 43 H 5.818010 2.580787 4.765539 3.831531 5.004184 44 H 7.412618 4.593362 6.679529 5.758208 6.838613 26 27 28 29 30 26 C 0.000000 27 C 2.518486 0.000000 28 C 2.418440 2.429788 0.000000 29 C 2.846711 1.454961 1.349403 0.000000 30 H 9.632273 11.111453 9.179126 10.294385 0.000000 31 H 8.288216 9.927250 8.816093 9.678962 4.496546 32 H 11.919378 13.875488 11.865643 13.141407 4.184038 33 H 11.129008 12.954245 11.403951 12.476186 3.661435 34 H 5.019681 7.102934 5.303108 6.562026 7.746999 35 H 5.249882 7.697072 6.521896 7.608491 8.632954 36 H 2.028972 2.072304 3.689641 3.306292 11.368719 37 H 5.031806 7.389445 6.452179 7.421310 6.963156 38 H 3.614774 5.800806 5.197279 5.977536 7.598425 39 H 3.338338 4.712534 2.461970 3.811205 7.384153 40 H 4.759638 6.933388 5.243590 6.477056 5.629932 41 H 2.887364 4.921090 3.723026 4.708773 9.306446 42 H 3.272985 5.787398 4.959049 5.891723 8.615268 43 H 3.359331 3.432168 1.084512 2.131363 8.656211 44 H 3.928264 2.187196 2.125609 1.081615 10.723006 31 32 33 34 35 31 H 0.000000 32 H 6.888450 0.000000 33 H 3.694495 4.107018 0.000000 34 H 8.153125 8.497311 9.372632 0.000000 35 H 7.888889 8.945477 9.293898 2.504750 0.000000 36 H 9.523473 13.790468 12.663874 6.938939 6.834348 37 H 4.773308 8.204575 7.039526 4.631339 3.464934 38 H 5.208557 9.539459 8.105881 5.029581 4.265498 39 H 7.658457 9.611053 9.665168 3.182760 4.882001 40 H 5.241973 7.195885 6.946199 2.937756 3.376360 41 H 8.830721 10.714411 10.877670 2.570623 3.210278 42 H 7.213483 9.859561 9.433959 3.238959 2.184915 43 H 8.818911 11.378859 11.156827 5.149877 6.732670 44 H 10.354639 13.722494 13.103709 7.351396 8.580462 36 37 38 39 40 36 H 0.000000 37 H 6.422044 0.000000 38 H 4.820516 1.793873 0.000000 39 H 5.284405 5.170923 4.554867 0.000000 40 H 6.646810 2.539671 3.057222 3.265110 0.000000 41 H 4.591336 4.853767 4.404270 2.816571 3.939023 42 H 4.787056 2.708313 2.537815 3.941202 3.031307 43 H 4.770888 6.763791 5.696049 2.099809 5.174822 44 H 4.219750 8.398886 6.965868 4.472119 7.309548 41 42 43 44 41 H 0.000000 42 H 2.394342 0.000000 43 H 4.046163 5.422465 0.000000 44 H 5.628176 6.932020 2.488089 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.418418 -0.727976 0.634891 2 15 0 -1.410502 -1.283810 -1.356776 3 15 0 -5.818258 0.639194 0.685601 4 8 0 -1.950111 -0.537750 0.069581 5 8 0 -4.238661 0.615936 0.195614 6 8 0 0.152404 -1.331218 -1.099648 7 8 0 -3.220931 -0.592767 2.201769 8 8 0 -1.804047 -2.805293 -1.118563 9 8 0 -6.538266 -0.379134 -0.294715 10 8 0 -6.365365 2.036624 0.159672 11 8 0 2.582643 3.327080 0.547714 12 8 0 1.412823 2.894920 -1.769853 13 8 0 2.213735 0.157492 0.339313 14 8 0 -4.127798 -1.937033 0.106234 15 8 0 -1.899978 -0.561310 -2.543302 16 8 0 -5.864512 0.405166 2.154166 17 8 0 4.601848 0.049974 -1.487103 18 8 0 7.891032 -1.937225 0.985797 19 7 0 4.517152 0.315811 0.802925 20 7 0 6.219960 -0.924518 -0.202532 21 6 0 1.039018 -0.349844 -1.698719 22 6 0 3.240259 1.042176 0.745228 23 6 0 1.419804 0.728668 -0.702950 24 6 0 3.194688 2.279728 -0.180209 25 6 0 2.272140 1.837733 -1.343207 26 6 0 5.076078 -0.175930 -0.381819 27 6 0 6.875694 -1.263772 1.004094 28 6 0 5.077122 0.007960 2.029619 29 6 0 6.199114 -0.727448 2.175207 30 1 0 -4.077719 -0.315894 2.613023 31 1 0 -2.745422 -2.880814 -0.831552 32 1 0 -6.425811 2.683937 0.882805 33 1 0 -6.005288 -1.204532 -0.370416 34 1 0 1.951224 3.740334 -0.073023 35 1 0 1.814139 3.326270 -2.539505 36 1 0 6.639862 -1.279815 -1.054684 37 1 0 0.553422 0.098977 -2.570215 38 1 0 1.928653 -0.903888 -2.003665 39 1 0 3.056650 1.389873 1.766360 40 1 0 0.516347 1.184775 -0.274654 41 1 0 4.195298 2.570162 -0.523502 42 1 0 2.867448 1.448036 -2.169868 43 1 0 4.543504 0.413508 2.882232 44 1 0 6.613542 -0.940421 3.151313 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2936983 0.0525180 0.0512478 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3706.0944082800 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17442449 A.U. after 10 cycles Convg = 0.5170D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000155585 RMS 0.000022228 Step number 66 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.32D-01 RLast= 2.34D-02 DXMaxT set to 9.69D-02 Eigenvalues --- 0.00143 0.00188 0.00281 0.00383 0.00448 Eigenvalues --- 0.00472 0.00555 0.00812 0.01056 0.01121 Eigenvalues --- 0.01410 0.01798 0.02164 0.02419 0.02602 Eigenvalues --- 0.02620 0.02664 0.02788 0.03081 0.03282 Eigenvalues --- 0.03419 0.03610 0.04273 0.04557 0.04722 Eigenvalues --- 0.04806 0.05340 0.05367 0.05521 0.05662 Eigenvalues --- 0.05724 0.05832 0.06247 0.06574 0.06755 Eigenvalues --- 0.07028 0.07583 0.08158 0.08642 0.10832 Eigenvalues --- 0.12117 0.13355 0.13723 0.14545 0.14677 Eigenvalues --- 0.15218 0.15358 0.15434 0.15715 0.15835 Eigenvalues --- 0.15960 0.15990 0.16036 0.16138 0.16223 Eigenvalues --- 0.16571 0.16850 0.17113 0.17452 0.17679 Eigenvalues --- 0.17972 0.18253 0.18672 0.20584 0.20827 Eigenvalues --- 0.21530 0.21935 0.22166 0.22304 0.22439 Eigenvalues --- 0.23302 0.23560 0.23955 0.24397 0.24840 Eigenvalues --- 0.25058 0.25363 0.26205 0.27668 0.28655 Eigenvalues --- 0.30989 0.32890 0.33742 0.33923 0.34009 Eigenvalues --- 0.34306 0.34479 0.35154 0.36785 0.37399 Eigenvalues --- 0.38849 0.40361 0.43086 0.43886 0.45645 Eigenvalues --- 0.47156 0.48491 0.49045 0.49843 0.50768 Eigenvalues --- 0.51341 0.51939 0.52252 0.54604 0.56474 Eigenvalues --- 0.60708 0.61046 0.62308 0.64521 0.73192 Eigenvalues --- 0.75674 0.77350 0.78249 0.82122 0.88324 Eigenvalues --- 0.92637 0.94099 0.95295 0.96875 0.97796 Eigenvalues --- 0.98888 0.99507 0.99838 1.00281 1.01983 Eigenvalues --- 1.068521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.74724 -0.88465 -0.36187 0.78215 -0.21608 DIIS coeff's: 0.11923 -0.31243 0.10791 -0.01318 0.01776 DIIS coeff's: -0.01288 0.03678 -0.03345 0.04205 -0.02614 DIIS coeff's: 0.00755 Cosine: 0.816 > 0.500 Length: 0.898 GDIIS step was calculated using 16 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.00698483 RMS(Int)= 0.00000555 Iteration 2 RMS(Cart)= 0.00001615 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99490 -0.00001 0.00011 -0.00003 0.00007 2.99497 R2 3.08891 -0.00016 -0.00012 -0.00015 -0.00026 3.08865 R3 2.99531 0.00008 0.00006 0.00005 0.00010 2.99542 R4 2.83113 -0.00002 -0.00002 -0.00003 -0.00006 2.83108 R5 3.20824 -0.00002 0.00013 -0.00003 0.00010 3.20834 R6 2.99451 0.00012 0.00013 0.00008 0.00020 2.99471 R7 3.00373 -0.00003 -0.00000 -0.00003 -0.00003 3.00370 R8 2.78338 -0.00002 -0.00001 -0.00001 -0.00001 2.78337 R9 3.12563 -0.00011 -0.00011 -0.00009 -0.00020 3.12543 R10 2.99772 0.00007 0.00003 0.00003 0.00006 2.99778 R11 3.00504 0.00006 0.00005 0.00004 0.00009 3.00513 R12 2.81156 -0.00004 -0.00003 -0.00004 -0.00007 2.81150 R13 2.74373 -0.00001 -0.00005 -0.00003 -0.00007 2.74366 R14 1.87061 -0.00004 0.00000 -0.00006 -0.00006 1.87056 R15 1.86525 -0.00004 0.00004 -0.00002 0.00001 1.86526 R16 1.86220 -0.00002 -0.00001 -0.00006 -0.00007 1.86213 R17 1.83760 -0.00001 0.00002 -0.00001 0.00000 1.83760 R18 2.67342 -0.00001 -0.00003 0.00001 -0.00002 2.67341 R19 1.84651 -0.00002 -0.00000 0.00000 0.00000 1.84651 R20 2.69781 0.00002 0.00015 -0.00003 0.00012 2.69793 R21 1.83165 -0.00000 -0.00002 0.00002 -0.00000 1.83165 R22 2.67327 0.00003 -0.00003 0.00004 0.00002 2.67328 R23 2.70097 -0.00002 -0.00012 0.00000 -0.00012 2.70085 R24 2.31256 -0.00001 0.00001 -0.00001 0.00000 2.31257 R25 2.30266 0.00000 -0.00000 0.00001 0.00000 2.30267 R26 2.77821 -0.00003 0.00004 -0.00006 -0.00002 2.77819 R27 2.64415 -0.00002 0.00002 -0.00005 -0.00003 2.64412 R28 2.61378 0.00001 -0.00002 0.00003 0.00001 2.61379 R29 2.60549 0.00001 0.00004 -0.00001 0.00002 2.60551 R30 2.67316 -0.00001 0.00000 -0.00002 -0.00002 2.67314 R31 1.91667 -0.00000 0.00002 -0.00002 -0.00000 1.91667 R32 2.86575 0.00001 0.00003 0.00004 0.00007 2.86582 R33 2.06729 -0.00000 0.00003 -0.00003 -0.00000 2.06729 R34 2.06267 -0.00000 -0.00001 -0.00002 -0.00003 2.06264 R35 2.92147 0.00001 -0.00001 0.00000 -0.00001 2.92147 R36 2.06778 -0.00001 -0.00000 -0.00001 -0.00002 2.06776 R37 2.90701 0.00001 0.00017 -0.00005 0.00012 2.90712 R38 2.07673 0.00001 -0.00001 0.00002 0.00001 2.07673 R39 2.92695 -0.00000 -0.00003 0.00003 -0.00000 2.92695 R40 2.07304 0.00001 0.00003 0.00000 0.00003 2.07307 R41 2.06112 0.00001 -0.00005 0.00001 -0.00004 2.06109 R42 2.74948 -0.00000 0.00004 -0.00004 -0.00000 2.74948 R43 2.55000 -0.00000 -0.00001 0.00001 -0.00000 2.55000 R44 2.04943 -0.00001 0.00002 -0.00002 -0.00000 2.04943 R45 2.04396 -0.00000 0.00002 -0.00002 0.00000 2.04396 A1 1.84457 0.00000 -0.00018 0.00001 -0.00017 1.84440 A2 1.79973 -0.00000 0.00011 -0.00001 0.00010 1.79983 A3 1.99290 -0.00001 0.00002 -0.00003 -0.00002 1.99288 A4 1.83180 -0.00000 0.00008 -0.00000 0.00008 1.83188 A5 1.90824 0.00001 0.00007 0.00002 0.00009 1.90833 A6 2.06765 -0.00000 -0.00011 0.00001 -0.00009 2.06755 A7 1.76227 -0.00004 0.00006 -0.00007 -0.00000 1.76226 A8 1.78855 -0.00001 0.00009 0.00003 0.00012 1.78867 A9 1.93437 0.00003 0.00007 0.00003 0.00011 1.93448 A10 1.76322 -0.00001 -0.00004 -0.00006 -0.00010 1.76312 A11 2.06367 0.00002 -0.00005 -0.00001 -0.00006 2.06361 A12 2.10364 -0.00001 -0.00010 0.00006 -0.00004 2.10360 A13 1.81457 -0.00002 -0.00012 0.00009 -0.00003 1.81454 A14 1.81620 0.00001 0.00007 -0.00001 0.00005 1.81626 A15 1.89641 -0.00000 0.00005 -0.00004 0.00002 1.89642 A16 1.77581 0.00000 0.00005 -0.00013 -0.00009 1.77572 A17 2.08851 0.00001 -0.00000 0.00003 0.00002 2.08854 A18 2.04203 -0.00000 -0.00004 0.00006 0.00002 2.04205 A19 2.14291 -0.00002 -0.00014 0.00004 -0.00010 2.14281 A20 1.99454 -0.00001 0.00026 0.00003 0.00029 1.99483 A21 2.11193 0.00001 -0.00010 -0.00011 -0.00021 2.11172 A22 1.90362 0.00002 0.00004 0.00010 0.00013 1.90375 A23 1.93152 0.00000 0.00002 0.00002 0.00004 1.93155 A24 1.91737 -0.00002 0.00010 0.00004 0.00014 1.91751 A25 1.93951 -0.00001 -0.00010 0.00005 -0.00005 1.93946 A26 1.83983 -0.00003 -0.00002 -0.00009 -0.00011 1.83972 A27 1.89403 -0.00000 -0.00005 0.00004 -0.00002 1.89401 A28 1.94164 0.00000 0.00012 -0.00002 0.00011 1.94175 A29 2.07984 -0.00002 -0.00010 0.00004 -0.00006 2.07979 A30 2.09024 0.00002 0.00005 -0.00001 0.00003 2.09027 A31 2.10714 0.00000 0.00002 -0.00002 0.00000 2.10714 A32 2.24684 -0.00000 -0.00002 0.00001 -0.00001 2.24683 A33 2.00911 0.00000 0.00002 -0.00002 -0.00000 2.00911 A34 2.02722 0.00000 -0.00000 0.00001 0.00000 2.02722 A35 1.94240 0.00002 0.00054 -0.00006 0.00048 1.94287 A36 1.91235 0.00001 0.00002 -0.00000 0.00002 1.91236 A37 1.84408 -0.00002 -0.00037 0.00006 -0.00030 1.84377 A38 1.92067 -0.00003 -0.00014 0.00001 -0.00014 1.92053 A39 1.91749 0.00001 -0.00011 -0.00004 -0.00015 1.91734 A40 1.92567 0.00000 0.00006 0.00003 0.00009 1.92577 A41 1.90978 -0.00001 0.00006 -0.00006 0.00000 1.90978 A42 1.88332 -0.00001 -0.00005 0.00003 -0.00001 1.88331 A43 1.92275 0.00000 -0.00003 0.00004 0.00001 1.92276 A44 2.03152 0.00001 -0.00005 0.00004 -0.00002 2.03150 A45 1.84015 0.00000 0.00004 -0.00007 -0.00002 1.84013 A46 1.87477 0.00000 0.00002 0.00002 0.00004 1.87481 A47 1.91144 0.00002 0.00004 0.00001 0.00004 1.91148 A48 1.85860 0.00000 0.00013 -0.00004 0.00009 1.85869 A49 1.91592 -0.00001 -0.00002 0.00005 0.00003 1.91595 A50 1.95905 -0.00003 -0.00032 0.00015 -0.00017 1.95887 A51 1.92266 -0.00000 0.00026 -0.00014 0.00012 1.92278 A52 1.89493 0.00001 -0.00009 -0.00002 -0.00011 1.89482 A53 1.87274 0.00000 -0.00007 0.00002 -0.00005 1.87269 A54 1.91764 -0.00001 0.00004 -0.00013 -0.00009 1.91755 A55 1.93866 -0.00000 -0.00001 0.00004 0.00004 1.93870 A56 1.81172 0.00000 0.00012 -0.00005 0.00007 1.81179 A57 1.95236 0.00000 -0.00004 0.00003 -0.00001 1.95236 A58 1.96477 0.00000 -0.00003 0.00007 0.00003 1.96480 A59 1.90156 -0.00000 0.00008 -0.00006 0.00002 1.90158 A60 1.95153 0.00000 -0.00010 0.00006 -0.00004 1.95148 A61 1.94616 -0.00000 -0.00008 -0.00002 -0.00010 1.94606 A62 1.79593 0.00000 -0.00002 0.00006 0.00005 1.79598 A63 1.93935 -0.00000 0.00002 0.00001 0.00003 1.93938 A64 1.92406 0.00001 0.00011 -0.00005 0.00006 1.92412 A65 2.14727 -0.00001 0.00002 -0.00003 -0.00001 2.14726 A66 2.14025 0.00001 -0.00002 0.00003 0.00001 2.14027 A67 1.99557 0.00000 -0.00001 0.00000 -0.00000 1.99557 A68 2.10134 0.00000 0.00000 0.00001 0.00001 2.10135 A69 2.21842 -0.00000 -0.00001 -0.00001 -0.00002 2.21840 A70 1.96343 0.00000 0.00001 0.00000 0.00001 1.96344 A71 2.15748 -0.00000 -0.00001 0.00001 0.00000 2.15749 A72 1.99853 -0.00000 -0.00003 0.00002 -0.00001 1.99852 A73 2.12714 0.00000 0.00004 -0.00003 0.00001 2.12715 A74 2.09520 0.00000 0.00001 -0.00001 -0.00000 2.09520 A75 2.06648 -0.00000 -0.00002 0.00002 0.00000 2.06648 A76 2.12147 -0.00000 0.00001 -0.00001 0.00000 2.12147 D1 -1.75547 -0.00003 -0.00120 -0.00044 -0.00164 -1.75711 D2 2.60932 -0.00003 -0.00126 -0.00044 -0.00171 2.60761 D3 0.34250 -0.00002 -0.00123 -0.00043 -0.00166 0.34085 D4 -3.14131 -0.00002 -0.00034 0.00012 -0.00022 -3.14153 D5 -1.24586 -0.00002 -0.00025 0.00011 -0.00014 -1.24600 D6 0.98932 -0.00002 -0.00029 0.00014 -0.00015 0.98917 D7 2.72673 -0.00001 -0.00068 -0.00029 -0.00098 2.72575 D8 0.79881 -0.00002 -0.00055 -0.00030 -0.00086 0.79795 D9 -1.33607 -0.00002 -0.00064 -0.00034 -0.00098 -1.33705 D10 -2.70875 0.00001 0.00047 0.00029 0.00076 -2.70799 D11 -0.89311 -0.00001 0.00047 0.00021 0.00068 -0.89243 D12 1.37328 -0.00000 0.00046 0.00032 0.00078 1.37406 D13 -1.74481 -0.00005 0.00163 -0.00050 0.00113 -1.74368 D14 2.70252 -0.00003 0.00153 -0.00050 0.00103 2.70355 D15 0.36733 -0.00003 0.00174 -0.00051 0.00123 0.36856 D16 0.86860 0.00003 -0.00017 0.00028 0.00012 0.86871 D17 2.68349 -0.00002 -0.00009 0.00020 0.00011 2.68361 D18 -1.28855 -0.00001 -0.00028 0.00017 -0.00011 -1.28866 D19 -1.30403 0.00000 0.00008 0.00019 0.00026 -1.30376 D20 3.12607 0.00000 0.00004 0.00031 0.00035 3.12642 D21 0.93836 -0.00000 0.00003 0.00026 0.00028 0.93864 D22 0.80436 -0.00002 -0.00099 -0.00026 -0.00126 0.80311 D23 2.68765 -0.00001 -0.00094 -0.00029 -0.00124 2.68641 D24 -1.31445 -0.00001 -0.00096 -0.00031 -0.00127 -1.31572 D25 -1.79532 -0.00001 0.00107 0.00050 0.00156 -1.79376 D26 2.60584 0.00001 0.00116 0.00044 0.00160 2.60745 D27 0.29644 0.00000 0.00115 0.00048 0.00163 0.29807 D28 1.75450 -0.00006 -0.00596 0.00006 -0.00590 1.74860 D29 -0.37368 -0.00005 -0.00615 0.00009 -0.00606 -0.37974 D30 -2.44813 -0.00005 -0.00603 0.00002 -0.00601 -2.45414 D31 -2.36857 -0.00000 -0.00026 0.00002 -0.00024 -2.36881 D32 -0.40980 -0.00001 -0.00014 -0.00009 -0.00022 -0.41002 D33 1.77573 -0.00001 -0.00016 -0.00006 -0.00022 1.77551 D34 -2.62005 0.00000 0.00076 -0.00022 0.00054 -2.61951 D35 1.68988 -0.00000 0.00080 -0.00030 0.00049 1.69038 D36 -0.47319 -0.00001 0.00079 -0.00026 0.00052 -0.47266 D37 -2.30359 -0.00001 0.00065 -0.00029 0.00036 -2.30324 D38 -0.07756 -0.00000 0.00059 -0.00026 0.00033 -0.07723 D39 1.96421 -0.00001 0.00057 -0.00020 0.00037 1.96459 D40 2.48220 -0.00002 -0.00106 0.00035 -0.00071 2.48149 D41 0.36009 -0.00000 -0.00078 0.00020 -0.00058 0.35951 D42 -1.68801 -0.00001 -0.00073 0.00021 -0.00052 -1.68853 D43 1.15194 -0.00001 -0.00048 0.00009 -0.00038 1.15156 D44 -0.98807 0.00000 -0.00042 0.00007 -0.00035 -0.98843 D45 -3.06372 -0.00001 -0.00046 0.00008 -0.00038 -3.06410 D46 -1.87343 -0.00000 -0.00015 0.00001 -0.00013 -1.87356 D47 2.26974 0.00000 -0.00009 -0.00001 -0.00010 2.26964 D48 0.19409 -0.00001 -0.00012 -0.00000 -0.00013 0.19396 D49 0.09388 -0.00001 0.00027 -0.00037 -0.00010 0.09378 D50 -3.06194 -0.00001 0.00022 -0.00043 -0.00021 -3.06215 D51 3.11810 -0.00001 -0.00006 -0.00028 -0.00035 3.11775 D52 -0.03772 -0.00001 -0.00012 -0.00035 -0.00047 -0.03818 D53 3.06573 -0.00001 -0.00042 0.00007 -0.00035 3.06538 D54 -0.08305 -0.00000 -0.00051 0.00019 -0.00031 -0.08336 D55 0.04221 -0.00000 -0.00007 -0.00002 -0.00009 0.04212 D56 -3.10657 0.00000 -0.00016 0.00011 -0.00005 -3.10663 D57 -3.14119 0.00002 0.00055 0.00064 0.00119 -3.14000 D58 0.01456 0.00002 0.00061 0.00070 0.00131 0.01587 D59 -0.00480 -0.00001 -0.00058 -0.00024 -0.00082 -0.00562 D60 -3.13224 -0.00001 -0.00053 -0.00018 -0.00070 -3.13294 D61 -3.13728 -0.00003 -0.00077 -0.00084 -0.00161 -3.13889 D62 0.00644 -0.00002 -0.00080 -0.00060 -0.00140 0.00504 D63 0.00956 0.00000 0.00037 0.00005 0.00042 0.00998 D64 -3.12990 0.00001 0.00034 0.00028 0.00062 -3.12928 D65 1.15702 -0.00001 -0.00074 0.00035 -0.00040 1.15662 D66 -3.06569 -0.00000 -0.00076 0.00040 -0.00036 -3.06605 D67 -0.95188 -0.00001 -0.00091 0.00038 -0.00053 -0.95241 D68 -3.00282 0.00000 -0.00046 0.00031 -0.00015 -3.00297 D69 -0.94234 0.00000 -0.00048 0.00036 -0.00012 -0.94246 D70 1.17147 -0.00000 -0.00063 0.00034 -0.00029 1.17118 D71 -0.87918 -0.00000 -0.00055 0.00033 -0.00022 -0.87940 D72 1.18130 0.00000 -0.00056 0.00038 -0.00018 1.18111 D73 -2.98807 -0.00001 -0.00071 0.00036 -0.00036 -2.98843 D74 1.79869 -0.00000 -0.00011 0.00006 -0.00005 1.79865 D75 -0.23121 0.00001 -0.00018 0.00022 0.00004 -0.23117 D76 -2.35412 -0.00000 -0.00019 0.00015 -0.00004 -2.35416 D77 -2.33072 -0.00001 -0.00011 0.00004 -0.00007 -2.33078 D78 1.92257 -0.00000 -0.00018 0.00020 0.00002 1.92259 D79 -0.20035 -0.00001 -0.00019 0.00013 -0.00006 -0.20041 D80 -0.27395 -0.00000 -0.00007 -0.00001 -0.00008 -0.27403 D81 -2.30385 0.00001 -0.00013 0.00015 0.00001 -2.30384 D82 1.85642 0.00000 -0.00015 0.00008 -0.00007 1.85635 D83 -2.55646 -0.00000 0.00074 -0.00014 0.00060 -2.55586 D84 -0.48307 0.00000 0.00065 -0.00007 0.00059 -0.48248 D85 1.57579 0.00001 0.00078 -0.00008 0.00070 1.57649 D86 1.63519 -0.00002 0.00080 -0.00021 0.00060 1.63579 D87 -2.57460 -0.00001 0.00071 -0.00013 0.00058 -2.57402 D88 -0.51574 -0.00001 0.00084 -0.00015 0.00069 -0.51505 D89 -0.49449 -0.00000 0.00074 -0.00011 0.00063 -0.49386 D90 1.57891 0.00000 0.00065 -0.00004 0.00061 1.57952 D91 -2.64542 0.00001 0.00078 -0.00005 0.00073 -2.64469 D92 0.46300 -0.00001 -0.00026 -0.00003 -0.00029 0.46271 D93 -1.57516 -0.00001 -0.00029 -0.00003 -0.00032 -1.57548 D94 2.63843 -0.00001 -0.00036 -0.00006 -0.00041 2.63802 D95 2.46110 -0.00001 -0.00026 -0.00009 -0.00035 2.46075 D96 0.42294 -0.00001 -0.00030 -0.00009 -0.00038 0.42256 D97 -1.64666 -0.00001 -0.00036 -0.00011 -0.00047 -1.64712 D98 -1.70748 -0.00000 -0.00025 -0.00004 -0.00029 -1.70778 D99 2.53754 -0.00000 -0.00029 -0.00004 -0.00032 2.53722 D100 0.46795 -0.00000 -0.00035 -0.00006 -0.00041 0.46754 D101 3.13893 0.00002 0.00049 0.00041 0.00090 3.13983 D102 -0.01085 0.00001 0.00028 0.00042 0.00070 -0.01015 D103 -0.00497 0.00001 0.00052 0.00016 0.00068 -0.00429 D104 3.12844 0.00000 0.00031 0.00017 0.00048 3.12892 D105 -0.01872 0.00000 -0.00015 0.00011 -0.00004 -0.01876 D106 3.13132 0.00001 0.00006 0.00010 0.00017 3.13149 D107 3.13057 -0.00000 -0.00006 -0.00002 -0.00008 3.13049 D108 -0.00257 0.00000 0.00016 -0.00003 0.00013 -0.00244 Item Value Threshold Converged? Maximum Force 0.000156 0.002500 YES RMS Force 0.000022 0.001667 YES Maximum Displacement 0.025595 0.010000 NO RMS Displacement 0.006990 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.882257 0.000000 3 P 2.762471 5.225209 0.000000 4 O 1.584870 1.697778 4.089763 0.000000 5 O 1.634445 3.744687 1.653905 2.565752 0.000000 6 O 4.015337 1.584733 6.536241 2.533346 4.975417 7 O 1.585107 4.051660 3.250352 2.482959 2.553713 8 O 3.161416 1.589489 5.589081 2.564286 4.400424 9 O 3.273957 5.314432 1.586355 4.605082 2.553099 10 O 4.068604 6.154966 1.590248 5.111440 2.557839 11 O 7.236237 6.386550 8.809291 5.970344 7.337316 12 O 6.498267 5.057838 7.959112 5.144168 6.399517 13 O 5.700822 4.250001 8.043305 4.222589 6.459833 14 O 1.498141 3.154035 3.135495 2.588750 2.556881 15 O 3.526723 1.472895 5.218647 2.613605 3.790798 16 O 3.094776 5.918057 1.487779 4.534267 2.554059 17 O 8.326583 6.157821 10.654037 6.754172 9.010771 18 O 11.368752 9.611489 13.939919 9.973270 12.409024 19 N 7.996486 6.505758 10.328902 6.556485 8.770408 20 N 9.668601 7.723897 12.162298 8.176580 10.570012 21 C 5.044933 2.643644 7.326729 3.477370 5.689713 22 C 6.882058 5.605579 9.055316 5.459810 7.499336 23 C 5.222246 3.531054 7.364286 3.677579 5.724186 24 C 7.304140 5.937752 9.192058 5.865577 7.617230 25 C 6.544596 4.825508 8.421233 5.043182 6.795731 26 C 8.565168 6.650141 10.967572 7.042963 9.357365 27 C 10.304569 8.613522 12.827315 8.896179 11.289608 28 C 8.629766 7.428495 10.981074 7.306837 9.500077 29 C 9.728904 8.405008 12.171269 8.409766 10.694666 30 H 2.125561 4.879429 2.767469 3.323413 2.595610 31 H 2.690208 2.146706 4.913142 2.633604 3.939087 32 H 4.554407 6.775723 2.142203 5.573189 3.086737 33 H 2.815713 4.699616 2.133052 4.132537 2.598653 34 H 7.016466 6.176765 8.390029 5.787813 6.929770 35 H 7.340445 5.747078 8.708707 5.991595 7.172219 36 H 10.206622 8.054282 12.716661 8.688120 11.105487 37 H 5.172891 2.691957 7.179386 3.695810 5.561073 38 H 5.964511 3.423756 8.344473 4.412289 6.721921 39 H 6.895548 6.067378 8.956394 5.618385 7.487780 40 H 4.463426 3.308985 6.422137 3.023312 4.803725 41 H 8.371774 6.851171 10.260358 6.906842 8.678696 42 H 7.216635 5.139444 9.175781 5.669292 7.532779 43 H 8.339677 7.500230 10.577300 7.130894 9.170324 44 H 10.332782 9.207171 12.755314 9.100420 11.339468 6 7 8 9 10 6 O 0.000000 7 O 4.776929 0.000000 8 O 2.449653 4.232922 0.000000 9 O 6.806061 4.157403 5.383626 0.000000 10 O 7.444172 4.579918 6.774385 2.464169 0.000000 11 O 5.507196 7.191084 7.720342 9.869382 9.033548 12 O 4.461386 7.030238 6.576114 8.719210 8.054747 13 O 2.921913 5.784584 5.199940 8.782439 8.772472 14 O 4.487675 2.649616 2.766226 2.897996 4.560727 15 O 2.624763 4.926143 2.659748 5.158532 5.832231 16 O 7.057619 2.826728 6.124232 2.658228 2.625007 17 O 4.672746 8.664390 7.022248 11.207289 11.260024 18 O 8.035126 11.243118 9.958103 14.560828 14.809676 19 N 5.037734 7.904051 7.306692 11.121893 11.022746 20 N 6.145405 9.735816 8.292499 12.763823 12.923965 21 C 1.451881 5.780089 3.801249 7.705978 7.998113 22 C 4.309684 6.812368 6.611569 9.925426 9.660436 23 C 2.451277 5.628338 4.800414 8.039040 7.933940 24 C 4.810678 7.416081 7.191070 10.081282 9.557370 25 C 3.820548 6.972285 6.181565 9.139883 8.763055 26 C 5.106542 8.689237 7.401878 11.609693 11.656032 27 C 7.043335 10.174832 9.067377 13.496892 13.658923 28 C 5.986316 8.307210 8.073166 11.840307 11.753475 29 C 6.902213 9.405492 8.900435 12.968121 13.005281 30 H 5.718680 0.989855 5.028305 3.810103 4.097582 31 H 3.297082 3.828067 0.987055 4.575774 6.186765 32 H 7.957143 4.769516 7.449633 3.283856 0.972417 33 H 6.201625 3.839905 4.557715 0.985398 3.303677 34 H 5.479284 7.118742 7.616957 9.428439 8.479562 35 H 5.150596 7.950950 7.258344 9.405439 8.706589 36 H 6.485339 10.395654 8.580590 13.225764 13.468228 37 H 2.090155 6.126252 4.012250 7.465759 7.690340 38 H 2.038092 6.653337 4.283221 8.654701 9.062327 39 H 4.905094 6.586382 7.038238 9.958700 9.561706 40 H 2.673554 4.820729 4.690024 7.217303 6.938148 41 H 5.647755 8.504588 8.076483 11.125624 10.585269 42 H 4.029816 7.765876 6.404261 9.760458 9.536902 43 H 6.179617 7.844044 8.164552 11.541700 11.340352 44 H 7.743335 9.869401 9.621171 13.594756 13.629263 11 12 13 14 15 11 O 0.000000 12 O 2.631562 0.000000 13 O 3.197704 3.547270 0.000000 14 O 8.534100 7.584324 6.676692 0.000000 15 O 6.684366 4.844590 5.070301 3.724538 0.000000 16 O 9.071345 8.633109 8.272859 3.563590 6.223707 17 O 4.354155 4.283205 3.007864 9.089393 6.614490 18 O 7.489307 8.539026 6.085342 12.044136 10.497152 19 N 3.588162 4.786259 2.354933 8.954576 7.287230 20 N 5.645251 6.336796 4.184911 10.396823 8.458044 21 C 4.577158 3.267331 2.406447 5.697832 3.065225 22 C 2.385792 3.619056 1.414640 7.966853 6.304921 23 C 3.109571 2.414861 1.429230 6.203747 4.004578 24 C 1.414705 2.465876 2.394999 8.449477 6.289127 25 C 2.426878 1.427682 2.378631 7.566853 4.956347 26 C 4.399195 4.977734 2.970294 9.378434 7.312064 27 C 6.302116 7.405056 4.918654 11.054148 9.490310 28 C 4.408467 6.016448 3.328514 9.595531 8.358322 29 C 5.671634 7.182934 4.476191 10.594101 9.372371 30 H 7.860568 7.724533 6.696271 2.986154 5.603473 31 H 8.293511 7.176498 5.930512 1.918347 3.004168 32 H 9.020558 8.272590 9.003959 5.218829 6.539597 33 H 9.743046 8.584705 8.353265 2.070892 4.688650 34 H 0.977131 1.970375 3.616032 8.314709 6.273301 35 H 3.181429 0.969268 4.299846 8.364858 5.372497 36 H 6.344646 6.727947 4.857584 10.845366 8.698641 37 H 4.925522 3.032877 3.350373 5.765052 2.541940 38 H 4.983443 3.840928 2.587916 6.496314 3.884442 39 H 2.337192 4.179855 2.065375 8.081933 6.846288 40 H 3.088525 2.441939 2.076840 5.603600 3.738654 41 H 2.078750 3.066279 3.239156 9.481218 7.140401 42 H 3.316064 2.090285 2.896784 8.095553 5.185531 43 H 4.216910 6.131826 3.458547 9.395459 8.475496 44 H 6.421790 8.122557 5.335778 11.201108 10.246734 16 17 18 19 20 16 O 0.000000 17 O 11.079778 0.000000 18 O 13.986942 4.569804 0.000000 19 N 10.456492 2.306939 4.061122 0.000000 20 N 12.372197 2.284323 2.286957 2.334287 0.000000 21 C 7.941622 3.589629 7.526716 4.335203 5.422054 22 C 9.222938 2.796616 5.528458 1.470154 3.693849 23 C 7.826012 3.345944 7.199015 3.468533 5.101074 24 C 9.532291 2.942952 6.418839 2.563650 4.406776 25 C 8.967328 2.940116 7.158737 3.458698 4.951418 26 C 11.235103 1.223757 3.591177 1.399207 1.378778 27 C 12.885616 3.619722 1.218519 2.845743 1.414567 28 C 10.933163 3.548927 3.576498 1.383160 2.675464 29 C 12.099697 4.070396 2.395995 2.408434 2.385984 30 H 1.981451 9.597327 12.170092 8.792909 10.679947 31 H 5.426061 7.935836 10.829779 8.099819 9.197028 32 H 2.669341 11.573994 15.027771 11.180036 13.182128 33 H 2.998013 10.734671 13.974045 10.687910 12.224028 34 H 8.777629 4.758643 8.285032 4.367844 6.324423 35 H 9.461758 4.429249 8.779114 5.248233 6.553409 36 H 13.008783 2.471629 2.482175 3.240771 1.014256 37 H 7.979058 4.189462 8.402744 5.208719 6.224921 38 H 8.928682 2.882480 6.747328 4.007155 4.652440 39 H 8.968557 3.842833 5.920303 2.052986 4.386247 40 H 6.866233 4.409440 8.106440 4.233652 6.081378 41 H 10.624302 2.729134 6.021620 2.635331 4.051553 42 H 9.796971 2.330425 6.830858 3.583830 4.554355 43 H 10.415233 4.384793 4.508689 2.081765 3.757209 44 H 12.570914 5.151954 2.704615 3.389384 3.376898 21 22 23 24 25 21 C 0.000000 22 C 3.571413 0.000000 23 C 1.516526 2.347286 0.000000 24 C 3.723744 1.545974 2.414480 0.000000 25 C 2.536166 2.435582 1.538383 1.548876 0.000000 26 C 4.248754 2.474655 3.779682 3.100147 3.583481 27 C 6.495471 4.312826 6.053504 5.244994 6.026805 28 C 5.507338 2.468482 4.621920 3.686129 4.753166 29 C 6.462763 3.732451 5.765727 4.859831 5.863550 30 H 6.690276 7.662415 6.500060 8.204116 7.781896 31 H 4.634637 7.326141 5.511127 7.893481 6.905087 32 H 8.459852 9.788882 8.231144 9.673866 9.010418 33 H 7.218203 9.570598 7.673812 9.831324 8.866808 34 H 4.495265 3.100175 3.122709 1.921131 2.309859 35 H 3.849833 4.247558 3.205608 2.927243 1.963875 36 H 5.712237 4.493114 5.603488 5.030468 5.373963 37 H 1.093960 4.370271 2.152560 4.176401 2.735278 38 H 1.091502 3.613892 2.148409 3.880498 2.840572 39 H 4.370945 1.094211 3.035638 2.144786 3.238188 40 H 2.157945 2.912381 1.098961 2.895415 2.156588 41 H 4.457167 2.203756 3.335700 1.097022 2.215188 42 H 2.606908 2.967072 2.182953 2.181210 1.090680 43 H 5.818069 2.580822 4.765749 3.831410 5.004248 44 H 7.412000 4.593366 6.679383 5.758248 6.838681 26 27 28 29 30 26 C 0.000000 27 C 2.518483 0.000000 28 C 2.418431 2.429783 0.000000 29 C 2.846707 1.454960 1.349400 0.000000 30 H 9.620646 11.095378 9.162899 10.276980 0.000000 31 H 8.286818 9.925689 8.814279 9.677238 4.495948 32 H 11.906776 13.858755 11.845452 13.121333 4.184150 33 H 11.122913 12.946727 11.394094 12.466802 3.662278 34 H 5.019652 7.103016 5.303062 6.562047 7.743493 35 H 5.250328 7.697570 6.522145 7.608845 8.634102 36 H 2.028982 2.072296 3.689637 3.306289 11.356386 37 H 5.030686 7.388292 6.451809 7.420636 6.966159 38 H 3.613059 5.799144 5.196523 5.976434 7.595967 39 H 3.338281 4.712514 2.461959 3.811198 7.370815 40 H 4.759344 6.933175 5.243890 6.477168 5.626623 41 H 2.887586 4.921345 3.722934 4.708819 9.298999 42 H 3.273405 5.787805 4.959445 5.892130 8.612475 43 H 3.359315 3.432167 1.084511 2.131366 8.639004 44 H 3.928260 2.187196 2.125607 1.081615 10.703869 31 32 33 34 35 31 H 0.000000 32 H 6.888578 0.000000 33 H 3.694701 4.107131 0.000000 34 H 8.150532 8.483331 9.363195 0.000000 35 H 7.887052 8.942421 9.289495 2.504474 0.000000 36 H 9.522394 13.779520 12.659344 6.938992 6.834940 37 H 4.773650 8.208116 7.040758 4.631584 3.464733 38 H 5.210057 9.538305 8.106433 5.029372 4.265318 39 H 7.655768 9.590285 9.653742 3.182830 4.882098 40 H 5.238778 7.185642 6.937887 2.938443 3.376066 41 H 8.828924 10.701516 10.870233 2.570498 3.210729 42 H 7.212769 9.854796 9.430705 3.238584 2.184753 43 H 8.816936 11.355800 11.145421 5.149767 6.732781 44 H 10.352770 13.700093 13.093286 7.351449 8.580805 36 37 38 39 40 36 H 0.000000 37 H 6.420451 0.000000 38 H 4.818334 1.793920 0.000000 39 H 5.284365 5.170976 4.554583 0.000000 40 H 6.646286 2.539580 3.057244 3.265672 0.000000 41 H 4.591698 4.853353 4.403316 2.816571 3.939331 42 H 4.787428 2.707711 2.537383 3.941480 3.031174 43 H 4.770883 6.763791 5.695725 2.099801 5.175404 44 H 4.219745 8.398293 6.964870 4.472125 7.309735 41 42 43 44 41 H 0.000000 42 H 2.394352 0.000000 43 H 4.045906 5.422821 0.000000 44 H 5.628220 6.932427 2.488097 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.414245 -0.729972 0.633676 2 15 0 -1.410083 -1.284298 -1.362185 3 15 0 -5.811697 0.641170 0.692366 4 8 0 -1.946615 -0.540119 0.066374 5 8 0 -4.232926 0.616587 0.200143 6 8 0 0.153187 -1.334736 -1.107191 7 8 0 -3.213917 -0.600285 2.200715 8 8 0 -1.805596 -2.805651 -1.126539 9 8 0 -6.534842 -0.372975 -0.290025 10 8 0 -6.357184 2.041100 0.171282 11 8 0 2.576609 3.327652 0.541558 12 8 0 1.411691 2.892626 -1.777673 13 8 0 2.209159 0.157785 0.336047 14 8 0 -4.126362 -1.936199 0.102325 15 8 0 -1.899852 -0.558789 -2.546746 16 8 0 -5.856347 0.402868 2.160257 17 8 0 4.600597 0.048145 -1.485011 18 8 0 7.884484 -1.936242 0.997207 19 7 0 4.511520 0.317349 0.804435 20 7 0 6.216746 -0.923738 -0.195966 21 6 0 1.040178 -0.352691 -1.704512 22 6 0 3.234545 1.043252 0.743156 23 6 0 1.417542 0.727180 -0.708858 24 6 0 3.190605 2.279697 -0.183832 25 6 0 2.270674 1.836178 -1.348322 26 6 0 5.072842 -0.175948 -0.378508 27 6 0 6.869605 -1.262019 1.012480 28 6 0 5.069053 0.011195 2.032668 29 6 0 6.190742 -0.724022 2.181503 30 1 0 -4.069270 -0.322610 2.614334 31 1 0 -2.746734 -2.880383 -0.838526 32 1 0 -6.414165 2.686783 0.896155 33 1 0 -6.002952 -1.198639 -0.369913 34 1 0 1.946597 3.740057 -0.081173 35 1 0 1.814170 3.323190 -2.547157 36 1 0 6.638019 -1.280684 -1.046750 37 1 0 0.556388 0.094965 -2.577610 38 1 0 1.931143 -0.906122 -2.006626 39 1 0 3.048657 1.392058 1.763488 40 1 0 0.512689 1.183213 -0.283428 41 1 0 4.191889 2.570055 -0.525270 42 1 0 2.867817 1.446136 -2.173470 43 1 0 4.533723 0.417904 2.883652 44 1 0 6.603146 -0.935773 3.158731 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2930078 0.0525962 0.0513405 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3706.7959372843 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17442584 A.U. after 9 cycles Convg = 0.8698D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000105779 RMS 0.000014216 Step number 67 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.83D+00 RLast= 1.26D-02 DXMaxT set to 9.69D-02 Eigenvalues --- 0.00149 0.00182 0.00279 0.00383 0.00448 Eigenvalues --- 0.00518 0.00554 0.00746 0.01039 0.01117 Eigenvalues --- 0.01321 0.01595 0.01918 0.02408 0.02601 Eigenvalues --- 0.02620 0.02664 0.02787 0.03137 0.03275 Eigenvalues --- 0.03411 0.03617 0.04223 0.04415 0.04686 Eigenvalues --- 0.04780 0.05281 0.05365 0.05519 0.05633 Eigenvalues --- 0.05733 0.05830 0.06267 0.06552 0.06736 Eigenvalues --- 0.06929 0.07588 0.08153 0.08640 0.10872 Eigenvalues --- 0.12080 0.13461 0.13928 0.14534 0.14744 Eigenvalues --- 0.15056 0.15338 0.15426 0.15637 0.15838 Eigenvalues --- 0.15978 0.15992 0.16074 0.16153 0.16172 Eigenvalues --- 0.16573 0.16869 0.17217 0.17406 0.17758 Eigenvalues --- 0.17927 0.18142 0.18673 0.20330 0.20823 Eigenvalues --- 0.21480 0.21907 0.22198 0.22325 0.22467 Eigenvalues --- 0.23139 0.23546 0.23822 0.24383 0.24847 Eigenvalues --- 0.25056 0.25313 0.26224 0.27661 0.28671 Eigenvalues --- 0.30652 0.32880 0.33738 0.33926 0.34015 Eigenvalues --- 0.34305 0.34468 0.35137 0.36603 0.37264 Eigenvalues --- 0.38706 0.40414 0.42948 0.44013 0.45734 Eigenvalues --- 0.47438 0.48486 0.48847 0.49571 0.50740 Eigenvalues --- 0.51347 0.51879 0.52168 0.54649 0.56525 Eigenvalues --- 0.60597 0.61046 0.62291 0.64254 0.73119 Eigenvalues --- 0.75627 0.77376 0.78105 0.81723 0.87685 Eigenvalues --- 0.90517 0.94045 0.95238 0.96701 0.97744 Eigenvalues --- 0.98685 0.99198 0.99826 1.00298 1.00937 Eigenvalues --- 1.030831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.90290 -0.73609 -0.63522 0.61001 -0.05558 DIIS coeff's: -0.19937 0.07110 0.05395 -0.02792 -0.01763 DIIS coeff's: 0.06095 -0.02220 -0.01974 0.02706 -0.00273 DIIS coeff's: 0.00028 -0.00976 Cosine: 0.843 > 0.500 Length: 0.885 GDIIS step was calculated using 17 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00401074 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000531 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99497 -0.00002 0.00006 -0.00005 0.00001 2.99498 R2 3.08865 -0.00011 -0.00030 -0.00004 -0.00034 3.08831 R3 2.99542 0.00005 0.00011 0.00001 0.00012 2.99554 R4 2.83108 0.00000 -0.00005 0.00001 -0.00004 2.83104 R5 3.20834 -0.00003 0.00001 0.00001 0.00002 3.20835 R6 2.99471 0.00007 0.00024 0.00001 0.00025 2.99496 R7 3.00370 -0.00002 -0.00003 -0.00002 -0.00006 3.00364 R8 2.78337 -0.00002 -0.00001 -0.00000 -0.00002 2.78335 R9 3.12543 -0.00004 -0.00014 -0.00003 -0.00016 3.12526 R10 2.99778 0.00005 0.00006 0.00003 0.00008 2.99786 R11 3.00513 0.00004 0.00009 0.00001 0.00010 3.00523 R12 2.81150 -0.00002 -0.00006 -0.00000 -0.00006 2.81143 R13 2.74366 -0.00000 -0.00005 0.00002 -0.00003 2.74362 R14 1.87056 -0.00003 -0.00006 -0.00002 -0.00008 1.87048 R15 1.86526 -0.00004 -0.00001 -0.00003 -0.00004 1.86523 R16 1.86213 0.00001 -0.00004 0.00001 -0.00002 1.86211 R17 1.83760 -0.00001 0.00001 -0.00001 0.00000 1.83760 R18 2.67341 0.00001 0.00001 -0.00000 0.00001 2.67342 R19 1.84651 -0.00001 -0.00001 0.00000 -0.00001 1.84650 R20 2.69793 -0.00002 0.00003 -0.00003 -0.00000 2.69793 R21 1.83165 -0.00000 0.00000 -0.00001 -0.00000 1.83165 R22 2.67328 0.00001 0.00002 -0.00001 0.00001 2.67329 R23 2.70085 0.00000 -0.00009 0.00006 -0.00003 2.70083 R24 2.31257 -0.00001 0.00001 -0.00000 0.00000 2.31257 R25 2.30267 0.00000 0.00000 0.00000 0.00000 2.30267 R26 2.77819 -0.00002 -0.00004 0.00001 -0.00003 2.77816 R27 2.64412 -0.00001 -0.00001 -0.00001 -0.00002 2.64410 R28 2.61379 0.00001 0.00001 0.00001 0.00002 2.61381 R29 2.60551 0.00000 0.00003 -0.00002 0.00001 2.60552 R30 2.67314 -0.00001 -0.00002 -0.00000 -0.00002 2.67312 R31 1.91667 -0.00000 0.00000 -0.00001 -0.00000 1.91666 R32 2.86582 0.00001 0.00015 -0.00003 0.00012 2.86593 R33 2.06729 -0.00000 -0.00002 0.00000 -0.00002 2.06727 R34 2.06264 -0.00000 -0.00002 0.00001 -0.00001 2.06263 R35 2.92147 0.00000 0.00001 -0.00003 -0.00003 2.92144 R36 2.06776 -0.00000 -0.00001 -0.00001 -0.00002 2.06774 R37 2.90712 -0.00001 0.00006 -0.00005 0.00001 2.90713 R38 2.07673 0.00001 -0.00002 0.00002 0.00001 2.07674 R39 2.92695 0.00000 -0.00005 0.00000 -0.00005 2.92690 R40 2.07307 -0.00000 0.00003 -0.00001 0.00001 2.07309 R41 2.06109 0.00002 0.00000 0.00001 0.00001 2.06110 R42 2.74948 -0.00000 -0.00001 -0.00000 -0.00001 2.74946 R43 2.55000 -0.00000 -0.00001 0.00001 -0.00000 2.54999 R44 2.04943 -0.00000 0.00000 -0.00001 -0.00001 2.04942 R45 2.04396 -0.00000 0.00000 -0.00001 -0.00000 2.04395 A1 1.84440 0.00001 -0.00008 0.00005 -0.00003 1.84437 A2 1.79983 0.00000 0.00001 0.00003 0.00003 1.79986 A3 1.99288 0.00000 0.00006 -0.00004 0.00003 1.99291 A4 1.83188 -0.00002 0.00003 -0.00006 -0.00003 1.83184 A5 1.90833 0.00001 0.00007 0.00003 0.00010 1.90843 A6 2.06755 -0.00000 -0.00009 -0.00001 -0.00010 2.06746 A7 1.76226 -0.00001 -0.00001 -0.00002 -0.00003 1.76223 A8 1.78867 -0.00001 0.00005 0.00001 0.00006 1.78873 A9 1.93448 0.00001 0.00010 -0.00007 0.00003 1.93451 A10 1.76312 -0.00001 -0.00007 0.00001 -0.00006 1.76306 A11 2.06361 0.00001 -0.00002 0.00002 -0.00000 2.06360 A12 2.10360 -0.00000 -0.00004 0.00004 0.00001 2.10360 A13 1.81454 -0.00000 -0.00006 0.00005 -0.00000 1.81454 A14 1.81626 0.00001 0.00006 -0.00004 0.00002 1.81627 A15 1.89642 -0.00002 -0.00005 -0.00003 -0.00008 1.89635 A16 1.77572 -0.00000 -0.00005 -0.00001 -0.00006 1.77566 A17 2.08854 0.00001 0.00005 0.00003 0.00008 2.08862 A18 2.04205 0.00000 0.00004 -0.00000 0.00003 2.04208 A19 2.14281 0.00001 -0.00006 0.00008 0.00002 2.14283 A20 1.99483 -0.00002 0.00009 0.00013 0.00022 1.99506 A21 2.11172 0.00001 -0.00022 0.00009 -0.00013 2.11158 A22 1.90375 0.00001 0.00002 0.00007 0.00008 1.90383 A23 1.93155 -0.00000 0.00003 -0.00005 -0.00002 1.93154 A24 1.91751 -0.00002 -0.00002 0.00003 0.00001 1.91752 A25 1.93946 -0.00001 -0.00006 0.00001 -0.00004 1.93942 A26 1.83972 0.00000 0.00008 -0.00005 0.00003 1.83975 A27 1.89401 -0.00000 -0.00007 0.00005 -0.00002 1.89400 A28 1.94175 -0.00000 0.00010 -0.00001 0.00008 1.94183 A29 2.07979 -0.00002 0.00002 -0.00002 0.00000 2.07979 A30 2.09027 0.00002 -0.00001 0.00004 0.00002 2.09029 A31 2.10714 0.00000 -0.00001 0.00000 -0.00000 2.10714 A32 2.24683 -0.00000 -0.00001 -0.00000 -0.00001 2.24682 A33 2.00911 0.00000 -0.00000 0.00000 0.00000 2.00911 A34 2.02722 0.00000 0.00001 -0.00001 -0.00000 2.02722 A35 1.94287 0.00001 0.00021 -0.00003 0.00017 1.94305 A36 1.91236 0.00000 -0.00003 0.00005 0.00002 1.91238 A37 1.84377 -0.00001 -0.00012 -0.00006 -0.00018 1.84359 A38 1.92053 -0.00001 0.00004 -0.00002 0.00002 1.92055 A39 1.91734 0.00001 -0.00023 0.00009 -0.00014 1.91720 A40 1.92577 -0.00000 0.00013 -0.00002 0.00011 1.92588 A41 1.90978 -0.00000 0.00009 -0.00002 0.00007 1.90985 A42 1.88331 0.00000 -0.00005 0.00003 -0.00002 1.88329 A43 1.92276 -0.00000 -0.00011 0.00001 -0.00010 1.92267 A44 2.03150 -0.00000 0.00002 -0.00004 -0.00002 2.03148 A45 1.84013 0.00001 -0.00003 0.00007 0.00004 1.84017 A46 1.87481 -0.00000 0.00007 -0.00004 0.00003 1.87484 A47 1.91148 0.00001 -0.00005 0.00002 -0.00003 1.91145 A48 1.85869 0.00000 0.00008 0.00005 0.00013 1.85882 A49 1.91595 -0.00000 -0.00003 -0.00002 -0.00005 1.91590 A50 1.95887 -0.00001 -0.00003 -0.00001 -0.00004 1.95883 A51 1.92278 -0.00000 0.00009 -0.00003 0.00006 1.92284 A52 1.89482 0.00000 -0.00007 0.00000 -0.00006 1.89476 A53 1.87269 -0.00000 -0.00006 0.00001 -0.00005 1.87264 A54 1.91755 0.00001 0.00001 0.00003 0.00004 1.91759 A55 1.93870 -0.00000 -0.00005 0.00002 -0.00003 1.93867 A56 1.81179 -0.00000 0.00005 0.00003 0.00008 1.81187 A57 1.95236 0.00000 0.00003 -0.00005 -0.00002 1.95234 A58 1.96480 -0.00000 0.00002 -0.00004 -0.00002 1.96479 A59 1.90158 -0.00001 0.00002 -0.00005 -0.00003 1.90154 A60 1.95148 0.00000 -0.00003 0.00003 0.00000 1.95148 A61 1.94606 -0.00000 -0.00002 -0.00003 -0.00005 1.94600 A62 1.79598 0.00000 0.00001 0.00004 0.00005 1.79603 A63 1.93938 0.00000 0.00001 0.00001 0.00002 1.93940 A64 1.92412 0.00000 0.00002 -0.00000 0.00002 1.92414 A65 2.14726 -0.00001 -0.00001 0.00002 0.00000 2.14726 A66 2.14027 0.00001 0.00001 -0.00002 -0.00001 2.14025 A67 1.99557 0.00000 0.00000 0.00001 0.00001 1.99558 A68 2.10135 -0.00000 0.00000 -0.00001 -0.00000 2.10134 A69 2.21840 -0.00000 -0.00002 0.00001 -0.00001 2.21839 A70 1.96344 0.00000 0.00001 -0.00000 0.00001 1.96345 A71 2.15749 -0.00001 0.00001 -0.00002 -0.00001 2.15748 A72 1.99852 0.00000 -0.00004 0.00003 -0.00000 1.99852 A73 2.12715 0.00000 0.00003 -0.00001 0.00002 2.12717 A74 2.09520 0.00000 -0.00000 0.00001 0.00001 2.09521 A75 2.06648 -0.00000 0.00001 -0.00001 0.00000 2.06649 A76 2.12147 -0.00000 -0.00001 0.00000 -0.00001 2.12146 D1 -1.75711 -0.00003 -0.00139 0.00016 -0.00123 -1.75834 D2 2.60761 -0.00001 -0.00140 0.00020 -0.00119 2.60641 D3 0.34085 -0.00001 -0.00133 0.00022 -0.00111 0.33974 D4 -3.14153 0.00000 -0.00039 0.00015 -0.00024 3.14141 D5 -1.24600 -0.00000 -0.00040 0.00017 -0.00023 -1.24623 D6 0.98917 -0.00001 -0.00045 0.00014 -0.00031 0.98886 D7 2.72575 -0.00001 -0.00025 -0.00048 -0.00073 2.72502 D8 0.79795 -0.00001 -0.00017 -0.00053 -0.00070 0.79725 D9 -1.33705 -0.00001 -0.00022 -0.00052 -0.00074 -1.33779 D10 -2.70799 0.00001 0.00037 0.00007 0.00044 -2.70755 D11 -0.89243 -0.00000 0.00031 0.00008 0.00039 -0.89204 D12 1.37406 -0.00001 0.00035 0.00010 0.00045 1.37451 D13 -1.74368 -0.00004 0.00046 -0.00054 -0.00008 -1.74376 D14 2.70355 -0.00003 0.00043 -0.00054 -0.00012 2.70343 D15 0.36856 -0.00003 0.00056 -0.00063 -0.00007 0.36849 D16 0.86871 0.00001 0.00058 -0.00019 0.00039 0.86911 D17 2.68361 -0.00000 0.00056 -0.00020 0.00036 2.68397 D18 -1.28866 0.00001 0.00044 -0.00013 0.00030 -1.28835 D19 -1.30376 0.00000 0.00029 0.00020 0.00048 -1.30328 D20 3.12642 0.00000 0.00034 0.00021 0.00055 3.12697 D21 0.93864 0.00001 0.00028 0.00026 0.00054 0.93918 D22 0.80311 -0.00001 -0.00056 -0.00013 -0.00069 0.80242 D23 2.68641 -0.00000 -0.00053 -0.00017 -0.00069 2.68572 D24 -1.31572 0.00001 -0.00048 -0.00016 -0.00064 -1.31636 D25 -1.79376 0.00000 0.00031 0.00013 0.00044 -1.79332 D26 2.60745 0.00000 0.00037 0.00009 0.00046 2.60791 D27 0.29807 -0.00001 0.00031 0.00006 0.00037 0.29844 D28 1.74860 -0.00003 -0.00360 0.00006 -0.00354 1.74505 D29 -0.37974 -0.00003 -0.00376 0.00007 -0.00369 -0.38343 D30 -2.45414 -0.00002 -0.00384 0.00010 -0.00373 -2.45787 D31 -2.36881 -0.00000 -0.00008 0.00024 0.00017 -2.36864 D32 -0.41002 -0.00000 -0.00004 0.00029 0.00025 -0.40977 D33 1.77551 -0.00000 -0.00004 0.00028 0.00024 1.77575 D34 -2.61951 -0.00000 0.00008 -0.00010 -0.00002 -2.61953 D35 1.69038 -0.00000 0.00007 -0.00013 -0.00006 1.69032 D36 -0.47266 -0.00001 0.00009 -0.00014 -0.00005 -0.47271 D37 -2.30324 0.00001 0.00053 0.00016 0.00068 -2.30255 D38 -0.07723 0.00000 0.00058 0.00011 0.00069 -0.07654 D39 1.96459 0.00000 0.00057 0.00008 0.00065 1.96524 D40 2.48149 -0.00001 -0.00064 -0.00020 -0.00084 2.48065 D41 0.35951 -0.00000 -0.00062 -0.00023 -0.00085 0.35866 D42 -1.68853 -0.00000 -0.00057 -0.00024 -0.00082 -1.68934 D43 1.15156 -0.00000 -0.00026 0.00022 -0.00004 1.15152 D44 -0.98843 0.00000 -0.00028 0.00023 -0.00005 -0.98847 D45 -3.06410 -0.00000 -0.00036 0.00026 -0.00010 -3.06420 D46 -1.87356 -0.00000 -0.00029 0.00003 -0.00026 -1.87382 D47 2.26964 0.00000 -0.00031 0.00004 -0.00027 2.26937 D48 0.19396 -0.00000 -0.00039 0.00008 -0.00032 0.19364 D49 0.09378 -0.00000 -0.00022 -0.00026 -0.00048 0.09330 D50 -3.06215 -0.00001 -0.00037 -0.00023 -0.00060 -3.06275 D51 3.11775 -0.00000 -0.00019 -0.00007 -0.00025 3.11749 D52 -0.03818 -0.00000 -0.00034 -0.00004 -0.00038 -0.03856 D53 3.06538 -0.00000 -0.00014 0.00012 -0.00002 3.06536 D54 -0.08336 0.00000 -0.00010 0.00017 0.00007 -0.08329 D55 0.04212 -0.00000 -0.00017 -0.00007 -0.00024 0.04188 D56 -3.10663 0.00000 -0.00013 -0.00002 -0.00015 -3.10677 D57 -3.14000 0.00001 0.00110 0.00032 0.00141 -3.13859 D58 0.01587 0.00002 0.00125 0.00028 0.00153 0.01740 D59 -0.00562 -0.00001 -0.00079 -0.00004 -0.00083 -0.00645 D60 -3.13294 -0.00000 -0.00064 -0.00007 -0.00071 -3.13365 D61 -3.13889 -0.00001 -0.00141 -0.00015 -0.00156 -3.14045 D62 0.00504 -0.00002 -0.00145 -0.00039 -0.00184 0.00320 D63 0.00998 0.00001 0.00049 0.00021 0.00070 0.01068 D64 -3.12928 0.00000 0.00045 -0.00003 0.00042 -3.12885 D65 1.15662 -0.00000 -0.00019 0.00032 0.00013 1.15675 D66 -3.06605 0.00000 -0.00014 0.00039 0.00024 -3.06581 D67 -0.95241 -0.00000 -0.00018 0.00036 0.00017 -0.95224 D68 -3.00297 -0.00000 -0.00006 0.00034 0.00028 -3.00269 D69 -0.94246 0.00000 -0.00002 0.00041 0.00039 -0.94207 D70 1.17118 -0.00000 -0.00006 0.00038 0.00032 1.17151 D71 -0.87940 0.00000 -0.00002 0.00036 0.00034 -0.87906 D72 1.18111 0.00000 0.00002 0.00043 0.00045 1.18156 D73 -2.98843 -0.00000 -0.00002 0.00040 0.00038 -2.98805 D74 1.79865 0.00000 -0.00029 0.00011 -0.00018 1.79847 D75 -0.23117 -0.00000 -0.00030 0.00006 -0.00024 -0.23141 D76 -2.35416 -0.00000 -0.00037 0.00011 -0.00026 -2.35442 D77 -2.33078 -0.00000 -0.00019 0.00007 -0.00013 -2.33091 D78 1.92259 -0.00001 -0.00021 0.00002 -0.00019 1.92240 D79 -0.20041 -0.00001 -0.00028 0.00007 -0.00020 -0.20061 D80 -0.27403 0.00001 -0.00017 0.00010 -0.00007 -0.27410 D81 -2.30384 0.00000 -0.00018 0.00005 -0.00013 -2.30398 D82 1.85635 0.00000 -0.00025 0.00010 -0.00015 1.85620 D83 -2.55586 -0.00000 0.00043 0.00021 0.00064 -2.55522 D84 -0.48248 -0.00000 0.00041 0.00025 0.00065 -0.48183 D85 1.57649 0.00000 0.00045 0.00027 0.00072 1.57721 D86 1.63579 -0.00001 0.00046 0.00016 0.00062 1.63640 D87 -2.57402 -0.00001 0.00043 0.00020 0.00063 -2.57339 D88 -0.51505 -0.00000 0.00047 0.00022 0.00070 -0.51435 D89 -0.49386 -0.00000 0.00041 0.00021 0.00062 -0.49324 D90 1.57952 -0.00000 0.00038 0.00025 0.00063 1.58015 D91 -2.64469 0.00000 0.00042 0.00027 0.00069 -2.64400 D92 0.46271 -0.00000 -0.00002 -0.00024 -0.00026 0.46245 D93 -1.57548 0.00000 -0.00003 -0.00022 -0.00025 -1.57573 D94 2.63802 -0.00000 -0.00006 -0.00025 -0.00031 2.63771 D95 2.46075 -0.00000 -0.00005 -0.00020 -0.00025 2.46049 D96 0.42256 0.00000 -0.00007 -0.00018 -0.00025 0.42231 D97 -1.64712 -0.00000 -0.00009 -0.00021 -0.00031 -1.64743 D98 -1.70778 -0.00000 0.00002 -0.00026 -0.00024 -1.70801 D99 2.53722 0.00000 0.00001 -0.00024 -0.00023 2.53699 D100 0.46754 -0.00000 -0.00002 -0.00027 -0.00029 0.46725 D101 3.13983 0.00000 0.00073 -0.00001 0.00073 3.14055 D102 -0.01015 0.00000 0.00060 -0.00010 0.00050 -0.00965 D103 -0.00429 0.00001 0.00078 0.00025 0.00103 -0.00327 D104 3.12892 0.00001 0.00064 0.00016 0.00080 3.12972 D105 -0.01876 -0.00000 -0.00008 -0.00005 -0.00013 -0.01889 D106 3.13149 0.00000 0.00006 0.00004 0.00010 3.13159 D107 3.13049 -0.00000 -0.00012 -0.00011 -0.00023 3.13027 D108 -0.00244 -0.00000 0.00002 -0.00001 0.00000 -0.00244 Item Value Threshold Converged? Maximum Force 0.000106 0.002500 YES RMS Force 0.000014 0.001667 YES Maximum Displacement 0.015662 0.010000 NO RMS Displacement 0.004012 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.882285 0.000000 3 P 2.762446 5.225624 0.000000 4 O 1.584876 1.697786 4.089658 0.000000 5 O 1.634264 3.745282 1.653819 2.565584 0.000000 6 O 4.015337 1.584863 6.536491 2.533418 4.975765 7 O 1.585171 4.051429 3.250532 2.483046 2.553588 8 O 3.161314 1.589459 5.589446 2.564326 4.400901 9 O 3.273687 5.314588 1.586399 4.604764 2.553061 10 O 4.068547 6.155414 1.590300 5.111212 2.557827 11 O 7.232913 6.384533 8.802570 5.967719 7.330901 12 O 6.497382 5.056117 7.956895 5.143527 6.397532 13 O 5.696546 4.248326 8.037324 4.218626 6.453845 14 O 1.498123 3.153870 3.135479 2.588760 2.556803 15 O 3.527004 1.472887 5.219639 2.613630 3.792097 16 O 3.095053 5.918497 1.487745 4.534463 2.553891 17 O 8.323074 6.156089 10.650101 6.750784 9.006944 18 O 11.363298 9.609965 13.933040 9.968488 12.402536 19 N 7.991823 6.504226 10.322173 6.552369 8.763910 20 N 9.664674 7.723105 12.157251 8.173026 10.565171 21 C 5.044983 2.643645 7.327027 3.477394 5.690125 22 C 6.877706 5.603870 9.048547 5.456002 7.492721 23 C 5.220006 3.529347 7.360885 3.675453 5.720760 24 C 7.300962 5.935983 9.186595 5.862843 7.611959 25 C 6.542852 4.824042 8.418249 5.041633 6.792874 26 C 8.561118 6.648752 10.962399 7.039232 9.352361 27 C 10.299476 8.612222 12.820581 8.891715 11.283221 28 C 8.624556 7.427217 10.973110 7.302450 9.492501 29 C 9.723563 8.403846 12.163407 8.405262 10.687247 30 H 2.125647 4.879310 2.767675 3.323356 2.595300 31 H 2.690290 2.146654 4.913596 2.633810 3.939638 32 H 4.554320 6.776023 2.142220 5.572857 3.086502 33 H 2.815235 4.699291 2.133086 4.131943 2.598357 34 H 7.013871 6.174645 8.384280 5.785838 6.924321 35 H 7.340123 5.745695 8.707533 5.991402 7.171315 36 H 10.202741 8.053224 12.712267 8.684507 11.101259 37 H 5.175100 2.692591 7.182493 3.697934 5.564465 38 H 5.964296 3.424669 8.344933 4.411946 6.722439 39 H 6.890556 6.065564 8.948021 5.614244 7.479671 40 H 4.460793 3.306194 6.417645 3.020885 4.799046 41 H 8.368744 6.849581 10.255262 6.904223 8.673857 42 H 7.215522 5.138586 9.174149 5.668236 7.531283 43 H 8.334220 7.498976 10.568300 7.126482 9.161815 44 H 10.327128 9.206096 12.746657 9.095782 11.331389 6 7 8 9 10 6 O 0.000000 7 O 4.776497 0.000000 8 O 2.449670 4.232113 0.000000 9 O 6.806190 4.157304 5.383945 0.000000 10 O 7.444453 4.580283 6.774833 2.464183 0.000000 11 O 5.507733 7.189564 7.719785 9.862685 9.024677 12 O 4.461592 7.031487 6.574832 8.715734 8.051582 13 O 2.922167 5.779907 5.200014 8.777370 8.765514 14 O 4.487709 2.649579 2.766228 2.897655 4.560584 15 O 2.624868 4.926448 2.659720 5.159040 5.833337 16 O 7.057861 2.827187 6.124472 2.658301 2.625050 17 O 4.671051 8.659864 7.021355 11.204134 11.255799 18 O 8.033628 11.234901 9.958174 14.556100 14.802137 19 N 5.037392 7.898242 7.306954 11.116560 11.014853 20 N 6.144679 9.729843 8.293231 12.760461 12.918266 21 C 1.451862 5.780008 3.801175 7.706032 7.998431 22 C 4.309868 6.807822 6.611640 9.919643 9.652271 23 C 2.451457 5.626913 4.799817 8.035524 7.929779 24 C 4.810813 7.413730 7.190634 10.076057 9.550462 25 C 3.820641 6.971578 6.180888 9.136536 8.759218 26 C 5.105543 8.683775 7.401853 11.605784 11.650195 27 C 7.042325 10.167323 9.067822 13.492173 13.651349 28 C 5.986375 8.300342 8.074054 11.834229 11.744043 29 C 6.901949 9.397919 8.901421 12.962404 12.996111 30 H 5.718264 0.989813 5.027816 3.810265 4.097909 31 H 3.297167 3.827550 0.987036 4.576102 6.187243 32 H 7.957206 4.769916 7.449905 3.283961 0.972417 33 H 6.201363 3.839669 4.557721 0.985385 3.303559 34 H 5.479774 7.118604 7.615994 9.422110 8.471728 35 H 5.150730 7.952591 7.257111 9.402857 8.704748 36 H 6.483904 10.389618 8.580671 13.222945 13.463539 37 H 2.090143 6.128751 4.011806 7.467857 7.693823 38 H 2.037937 6.651941 4.284010 8.655582 9.063045 39 H 4.905652 6.581351 7.038486 9.951558 9.551459 40 H 2.673765 4.820326 4.688630 7.212211 6.932515 41 H 5.647687 8.502088 8.076103 11.120827 10.578841 42 H 4.029735 7.765197 6.403867 9.758572 9.534835 43 H 6.180180 7.837161 8.165692 11.534688 11.329492 44 H 7.743270 9.861278 9.622448 13.588506 13.619090 11 12 13 14 15 11 O 0.000000 12 O 2.631514 0.000000 13 O 3.197546 3.547139 0.000000 14 O 8.531164 7.582456 6.673932 0.000000 15 O 6.679982 4.840629 5.067703 3.724253 0.000000 16 O 9.066247 8.632470 8.267132 3.563943 6.224686 17 O 4.354324 4.283142 3.007648 9.086911 6.613008 18 O 7.489505 8.538967 6.085206 12.041100 10.496167 19 N 3.588142 4.786160 2.354984 8.951781 7.285079 20 N 5.645072 6.336601 4.185219 10.394907 8.457532 21 C 4.577410 3.267674 2.406461 5.697742 3.065165 22 C 2.385744 3.618994 1.414646 7.963991 6.301981 23 C 3.109804 2.414836 1.429216 6.201783 4.001512 24 C 1.414712 2.465853 2.394973 8.446915 6.285742 25 C 2.426896 1.427681 2.378738 7.565038 4.953408 26 C 4.399193 4.977613 2.970332 9.376002 7.310687 27 C 6.302162 7.404946 4.918672 11.051418 9.489229 28 C 4.408368 6.016350 3.328704 9.592712 8.356322 29 C 5.671563 7.182816 4.476353 10.591356 9.370870 30 H 7.857729 7.725159 6.690845 2.986447 5.603918 31 H 8.292347 7.174945 5.929924 1.918475 3.004006 32 H 9.011319 8.269864 8.996286 5.218741 6.540598 33 H 9.737092 8.580991 8.348724 2.070407 4.688429 34 H 0.977128 1.970322 3.615788 8.311879 6.268541 35 H 3.181247 0.969266 4.299839 8.363380 5.369206 36 H 6.344638 6.727799 4.857663 10.843276 8.698300 37 H 4.925906 3.033343 3.350370 5.766099 2.542589 38 H 4.983308 3.841493 2.587661 6.496614 3.886369 39 H 2.337160 4.179808 2.065305 8.078696 6.842835 40 H 3.089183 2.441669 2.076793 5.600815 3.733456 41 H 2.078742 3.066353 3.239211 9.478822 7.137486 42 H 3.316031 2.090251 2.897257 8.094390 5.183902 43 H 4.216750 6.131738 3.458774 9.392521 8.473084 44 H 6.421696 8.122438 5.335959 11.198309 10.245220 16 17 18 19 20 16 O 0.000000 17 O 11.075460 0.000000 18 O 13.978724 4.569792 0.000000 19 N 10.449561 2.306933 4.061129 0.000000 20 N 12.366278 2.284322 2.286946 2.334288 0.000000 21 C 7.941995 3.587773 7.525102 4.334465 5.420965 22 C 9.216565 2.796583 5.528433 1.470141 3.693859 23 C 7.823419 3.345079 7.198447 3.468337 5.100767 24 C 9.527759 2.943108 6.418933 2.563606 4.406577 25 C 8.965263 2.939902 7.158576 3.458610 4.951194 26 C 11.229439 1.223759 3.591169 1.399196 1.378783 27 C 12.877823 3.619704 1.218521 2.845742 1.414554 28 C 10.924755 3.548928 3.576495 1.383170 2.675476 29 C 12.090996 4.070381 2.395986 2.408435 2.385978 30 H 1.981974 9.592391 12.161038 8.786158 10.673317 31 H 5.426484 7.934644 10.829326 8.099455 9.197301 32 H 2.669420 11.569017 15.018640 11.171022 13.175140 33 H 2.998345 10.731530 13.970050 10.683315 12.221176 34 H 8.773893 4.758786 8.285206 4.367800 6.324248 35 H 9.461986 4.429438 8.779213 5.248190 6.553265 36 H 13.003341 2.471624 2.482161 3.240770 1.014254 37 H 7.982321 4.187270 8.400818 5.207855 6.223415 38 H 8.928562 2.880179 6.744977 4.005753 4.650747 39 H 8.960748 3.842827 5.920330 2.052995 4.386258 40 H 6.863418 4.408751 8.106210 4.233827 6.081332 41 H 10.619917 2.729641 6.021850 2.635284 4.051246 42 H 9.795797 2.330417 6.830816 3.583912 4.554253 43 H 10.405982 4.384789 4.508684 2.081769 3.757220 44 H 12.561288 5.151936 2.704600 3.389381 3.376891 21 22 23 24 25 21 C 0.000000 22 C 3.571218 0.000000 23 C 1.516587 2.347346 0.000000 24 C 3.723607 1.545959 2.414516 0.000000 25 C 2.536187 2.435622 1.538389 1.548850 0.000000 26 C 4.247469 2.474635 3.779189 3.100116 3.583295 27 C 6.494189 4.312807 6.053100 5.244974 6.026639 28 C 5.506879 2.468496 4.621950 3.686019 4.753116 29 C 6.462027 3.732453 5.765627 4.859726 5.863445 30 H 6.690098 7.656828 6.498034 8.200774 7.780551 31 H 4.634596 7.325558 5.510178 7.892532 6.904095 32 H 8.459980 9.779863 8.226826 9.666496 9.006492 33 H 7.217777 9.565541 7.670328 9.826552 8.863417 34 H 4.495605 3.100092 3.122867 1.921154 2.309870 35 H 3.850122 4.247523 3.205585 2.927183 1.963862 36 H 5.710647 4.493102 5.602904 5.030415 5.373721 37 H 1.093951 4.370058 2.152620 4.176206 2.735135 38 H 1.091496 3.613171 2.148356 3.880050 2.840681 39 H 4.371040 1.094201 3.035899 2.144788 3.238271 40 H 2.158043 2.912788 1.098963 2.895754 2.156547 41 H 4.456825 2.203737 3.335671 1.097030 2.215158 42 H 2.606728 2.967290 2.182976 2.181206 1.090685 43 H 5.818007 2.580843 4.766007 3.831271 5.004258 44 H 7.411402 4.593367 6.679371 5.758126 6.838593 26 27 28 29 30 26 C 0.000000 27 C 2.518467 0.000000 28 C 2.418429 2.429781 0.000000 29 C 2.846690 1.454954 1.349398 0.000000 30 H 9.614549 11.087002 9.154827 10.268251 0.000000 31 H 8.286332 9.925577 8.814442 9.677539 4.495799 32 H 11.899903 13.849676 11.834570 13.110551 4.184481 33 H 11.119395 12.942781 11.389113 12.462184 3.662480 34 H 5.019634 7.103045 5.302956 6.561967 7.742170 35 H 5.250334 7.697557 6.522042 7.608741 8.635274 36 H 2.028986 2.072281 3.689641 3.306276 11.349869 37 H 5.029119 7.386724 6.451235 7.419712 6.968748 38 H 3.611178 5.797117 5.195280 5.974889 7.594604 39 H 3.338277 4.712532 2.461984 3.811224 7.364392 40 H 4.759113 6.933124 5.244373 6.477506 5.625360 41 H 2.887650 4.921352 3.722690 4.708600 9.295566 42 H 3.273395 5.787765 4.959529 5.892146 8.611381 43 H 3.359308 3.432166 1.084508 2.131371 8.630632 44 H 3.928241 2.187190 2.125597 1.081613 10.694396 31 32 33 34 35 31 H 0.000000 32 H 6.888953 0.000000 33 H 3.694777 4.107138 0.000000 34 H 8.149030 8.475521 9.357389 0.000000 35 H 7.885622 8.941068 9.286481 2.504293 0.000000 36 H 9.522128 13.773616 12.656793 6.938977 6.834936 37 H 4.773605 8.211704 7.041898 4.632129 3.464989 38 H 5.210801 9.538480 8.106890 5.029490 4.265990 39 H 7.655246 9.579007 9.647682 3.182751 4.882025 40 H 5.236967 7.180235 6.932923 2.938858 3.375768 41 H 8.828075 10.694543 10.865828 2.570594 3.210775 42 H 7.212174 9.852540 9.428559 3.238533 2.184698 43 H 8.817269 11.343397 11.139773 5.149606 6.732636 44 H 10.353316 13.688117 13.088363 7.351348 8.580673 36 37 38 39 40 36 H 0.000000 37 H 6.418383 0.000000 38 H 4.816209 1.793978 0.000000 39 H 5.284371 5.171152 4.554030 0.000000 40 H 6.645902 2.539819 3.057224 3.266427 0.000000 41 H 4.591721 4.852844 4.402663 2.816512 3.939601 42 H 4.787305 2.706978 2.537571 3.941680 3.031043 43 H 4.770884 6.763698 5.694843 2.099826 5.176189 44 H 4.219731 8.397531 6.963420 4.472149 7.310207 41 42 43 44 41 H 0.000000 42 H 2.394280 0.000000 43 H 4.045576 5.422947 0.000000 44 H 5.627947 6.932448 2.488095 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.412281 -0.731048 0.633066 2 15 0 -1.409790 -1.285023 -1.364609 3 15 0 -5.808054 0.642786 0.695965 4 8 0 -1.944888 -0.541730 0.064958 5 8 0 -4.229645 0.617180 0.202930 6 8 0 0.153662 -1.337370 -1.110309 7 8 0 -3.210589 -0.604695 2.200269 8 8 0 -1.806699 -2.806201 -1.130384 9 8 0 -6.532876 -0.368985 -0.287709 10 8 0 -6.352264 2.044174 0.177310 11 8 0 2.573368 3.328229 0.536606 12 8 0 1.411006 2.890158 -1.783281 13 8 0 2.206511 0.158220 0.334709 14 8 0 -4.126167 -1.935455 0.100016 15 8 0 -1.899291 -0.557810 -2.548225 16 8 0 -5.852119 0.402260 2.163478 17 8 0 4.599498 0.046019 -1.483798 18 8 0 7.880941 -1.935207 1.004149 19 7 0 4.508447 0.318560 0.805169 20 7 0 6.215194 -0.923008 -0.192039 21 6 0 1.041284 -0.355640 -1.707165 22 6 0 3.231467 1.044240 0.741719 23 6 0 1.416388 0.725817 -0.712285 24 6 0 3.188351 2.279508 -0.186852 25 6 0 2.269887 1.834463 -1.351883 26 6 0 5.070966 -0.176195 -0.376582 27 6 0 6.866393 -1.260442 1.017524 28 6 0 5.064980 0.014257 2.034328 29 6 0 6.186602 -0.720648 2.185170 30 1 0 -4.065061 -0.326235 2.615080 31 1 0 -2.747864 -2.880310 -0.842362 32 1 0 -6.407765 2.688887 0.903160 33 1 0 -6.001666 -1.194866 -0.369682 34 1 0 1.943845 3.739685 -0.087240 35 1 0 1.814226 3.320095 -2.552726 36 1 0 6.636965 -1.281533 -1.041910 37 1 0 0.559004 0.090587 -2.581817 38 1 0 1.933089 -0.909131 -2.006656 39 1 0 3.044469 1.394266 1.761419 40 1 0 0.510602 1.181949 -0.288944 41 1 0 4.189986 2.569643 -0.527471 42 1 0 2.868072 1.443824 -2.176000 43 1 0 4.528851 0.422101 2.884262 44 1 0 6.598150 -0.931004 3.163058 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2926411 0.0526380 0.0513904 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3707.1824772092 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) SCF Done: E(RB+HF-LYP) = -2614.17442666 A.U. after 8 cycles Convg = 0.3824D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000037055 RMS 0.000007808 Step number 68 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.56D+00 RLast= 8.68D-03 DXMaxT set to 9.69D-02 Eigenvalues --- 0.00151 0.00178 0.00296 0.00382 0.00441 Eigenvalues --- 0.00540 0.00551 0.00637 0.00991 0.01101 Eigenvalues --- 0.01181 0.01462 0.01860 0.02405 0.02601 Eigenvalues --- 0.02619 0.02663 0.02789 0.03151 0.03292 Eigenvalues --- 0.03386 0.03614 0.03799 0.04388 0.04695 Eigenvalues --- 0.04769 0.05252 0.05373 0.05514 0.05625 Eigenvalues --- 0.05734 0.05830 0.06268 0.06584 0.06748 Eigenvalues --- 0.07083 0.07580 0.08139 0.08644 0.10871 Eigenvalues --- 0.12038 0.13481 0.13719 0.14465 0.14744 Eigenvalues --- 0.14939 0.15351 0.15419 0.15578 0.15838 Eigenvalues --- 0.15961 0.15992 0.16041 0.16118 0.16154 Eigenvalues --- 0.16620 0.16838 0.17155 0.17440 0.17650 Eigenvalues --- 0.18030 0.18199 0.18681 0.20261 0.20850 Eigenvalues --- 0.21437 0.22022 0.22200 0.22351 0.22461 Eigenvalues --- 0.23158 0.23531 0.23791 0.24294 0.24856 Eigenvalues --- 0.25037 0.25268 0.26216 0.27659 0.28646 Eigenvalues --- 0.30646 0.32902 0.33754 0.33926 0.34005 Eigenvalues --- 0.34297 0.34467 0.35143 0.36306 0.37202 Eigenvalues --- 0.38706 0.40325 0.42901 0.43699 0.45798 Eigenvalues --- 0.47180 0.48486 0.49061 0.49489 0.50752 Eigenvalues --- 0.51346 0.51758 0.52142 0.54644 0.56508 Eigenvalues --- 0.60684 0.61050 0.62254 0.63782 0.70641 Eigenvalues --- 0.75933 0.77393 0.78064 0.81727 0.85270 Eigenvalues --- 0.90788 0.94029 0.95242 0.96661 0.97614 Eigenvalues --- 0.98857 0.99150 0.99822 1.00277 1.01006 Eigenvalues --- 1.026061000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.426 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.28561 0.03064 -0.49435 0.08461 0.31247 DIIS coeff's: -0.33788 0.02730 0.06309 0.08474 -0.09303 DIIS coeff's: 0.00407 0.04511 -0.01505 -0.00919 0.01337 DIIS coeff's: -0.00152 Cosine: 0.607 > 0.500 Length: 0.855 GDIIS step was calculated using 16 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00149919 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99498 -0.00003 0.00006 -0.00004 0.00002 2.99500 R2 3.08831 -0.00002 -0.00013 0.00001 -0.00012 3.08819 R3 2.99554 0.00002 0.00003 0.00001 0.00004 2.99558 R4 2.83104 0.00002 -0.00003 0.00002 -0.00001 2.83103 R5 3.20835 -0.00004 -0.00010 -0.00002 -0.00011 3.20824 R6 2.99496 -0.00001 0.00011 -0.00003 0.00009 2.99504 R7 3.00364 0.00001 0.00000 0.00001 0.00001 3.00365 R8 2.78335 -0.00001 0.00000 -0.00001 -0.00000 2.78335 R9 3.12526 0.00002 -0.00008 0.00002 -0.00006 3.12521 R10 2.99786 0.00001 0.00002 0.00001 0.00003 2.99789 R11 3.00523 0.00001 0.00002 0.00000 0.00003 3.00526 R12 2.81143 0.00000 -0.00002 0.00001 -0.00001 2.81142 R13 2.74362 0.00001 -0.00001 0.00001 0.00001 2.74363 R14 1.87048 -0.00001 -0.00001 -0.00001 -0.00002 1.87046 R15 1.86523 -0.00003 0.00001 -0.00003 -0.00002 1.86520 R16 1.86211 0.00003 -0.00005 0.00005 0.00001 1.86212 R17 1.83760 -0.00001 0.00000 -0.00000 -0.00000 1.83760 R18 2.67342 0.00001 0.00004 -0.00003 0.00001 2.67343 R19 1.84650 -0.00001 -0.00000 -0.00000 -0.00001 1.84650 R20 2.69793 -0.00001 -0.00002 -0.00001 -0.00003 2.69790 R21 1.83165 -0.00000 0.00000 -0.00000 -0.00000 1.83165 R22 2.67329 0.00001 0.00004 -0.00001 0.00003 2.67332 R23 2.70083 0.00001 0.00001 0.00002 0.00003 2.70086 R24 2.31257 -0.00000 -0.00000 0.00000 0.00000 2.31257 R25 2.30267 -0.00000 0.00000 -0.00000 0.00000 2.30267 R26 2.77816 -0.00000 -0.00002 0.00001 -0.00001 2.77815 R27 2.64410 -0.00001 -0.00002 0.00002 0.00000 2.64410 R28 2.61381 -0.00000 0.00001 -0.00001 0.00001 2.61382 R29 2.60552 -0.00000 0.00000 -0.00000 0.00000 2.60552 R30 2.67312 0.00000 -0.00001 0.00001 -0.00000 2.67312 R31 1.91666 -0.00000 -0.00000 0.00000 -0.00000 1.91666 R32 2.86593 0.00000 0.00004 -0.00003 0.00001 2.86594 R33 2.06727 0.00000 -0.00002 0.00001 -0.00001 2.06726 R34 2.06263 -0.00000 -0.00000 0.00001 0.00001 2.06264 R35 2.92144 0.00001 -0.00000 0.00001 0.00001 2.92144 R36 2.06774 0.00000 -0.00001 0.00001 0.00000 2.06774 R37 2.90713 -0.00000 -0.00003 0.00001 -0.00002 2.90712 R38 2.07674 0.00000 -0.00000 0.00000 0.00000 2.07674 R39 2.92690 0.00001 -0.00005 0.00004 -0.00001 2.92690 R40 2.07309 -0.00000 0.00000 -0.00001 -0.00001 2.07308 R41 2.06110 0.00001 0.00002 -0.00000 0.00001 2.06111 R42 2.74946 0.00000 -0.00001 0.00001 -0.00000 2.74946 R43 2.54999 0.00000 0.00000 -0.00000 -0.00000 2.54999 R44 2.04942 -0.00000 -0.00000 0.00000 -0.00000 2.04942 R45 2.04395 -0.00000 -0.00000 0.00000 -0.00000 2.04395 A1 1.84437 0.00001 -0.00004 0.00002 -0.00002 1.84435 A2 1.79986 0.00001 0.00000 0.00002 0.00002 1.79988 A3 1.99291 -0.00001 0.00003 -0.00004 -0.00000 1.99291 A4 1.83184 -0.00002 -0.00003 -0.00001 -0.00004 1.83180 A5 1.90843 0.00001 0.00003 0.00002 0.00005 1.90848 A6 2.06746 0.00000 -0.00001 -0.00000 -0.00001 2.06745 A7 1.76223 0.00001 -0.00007 0.00001 -0.00006 1.76218 A8 1.78873 -0.00002 0.00001 -0.00003 -0.00003 1.78870 A9 1.93451 0.00000 0.00007 -0.00000 0.00007 1.93458 A10 1.76306 -0.00000 0.00004 0.00003 0.00008 1.76314 A11 2.06360 0.00001 -0.00001 -0.00001 -0.00002 2.06359 A12 2.10360 -0.00000 -0.00005 -0.00000 -0.00005 2.10355 A13 1.81454 0.00000 -0.00001 0.00001 0.00001 1.81455 A14 1.81627 -0.00000 0.00001 -0.00002 -0.00000 1.81627 A15 1.89635 -0.00001 -0.00004 -0.00000 -0.00005 1.89630 A16 1.77566 0.00000 -0.00004 0.00004 -0.00001 1.77566 A17 2.08862 0.00001 0.00003 0.00000 0.00004 2.08866 A18 2.04208 -0.00000 0.00004 -0.00003 0.00001 2.04209 A19 2.14283 -0.00000 0.00004 -0.00002 0.00003 2.14285 A20 1.99506 -0.00001 0.00001 0.00004 0.00005 1.99510 A21 2.11158 0.00000 -0.00007 0.00004 -0.00004 2.11155 A22 1.90383 0.00000 0.00000 0.00000 0.00001 1.90384 A23 1.93154 -0.00000 -0.00001 0.00002 0.00002 1.93155 A24 1.91752 -0.00001 -0.00002 -0.00000 -0.00003 1.91749 A25 1.93942 -0.00000 0.00001 -0.00001 0.00000 1.93942 A26 1.83975 0.00000 0.00006 -0.00003 0.00003 1.83978 A27 1.89400 0.00000 -0.00002 0.00004 0.00002 1.89402 A28 1.94183 -0.00000 -0.00001 0.00001 -0.00000 1.94183 A29 2.07979 -0.00001 0.00001 0.00001 0.00002 2.07981 A30 2.09029 0.00001 -0.00001 -0.00001 -0.00002 2.09027 A31 2.10714 0.00000 -0.00001 0.00000 -0.00001 2.10713 A32 2.24682 -0.00000 -0.00000 0.00000 -0.00000 2.24682 A33 2.00911 0.00000 -0.00001 0.00000 -0.00001 2.00911 A34 2.02722 0.00000 0.00000 -0.00001 -0.00000 2.02722 A35 1.94305 0.00002 -0.00005 0.00001 -0.00004 1.94301 A36 1.91238 -0.00001 0.00003 -0.00008 -0.00005 1.91233 A37 1.84359 -0.00001 0.00009 -0.00002 0.00007 1.84366 A38 1.92055 -0.00001 0.00000 0.00000 0.00001 1.92055 A39 1.91720 0.00001 -0.00008 0.00008 -0.00000 1.91719 A40 1.92588 -0.00000 0.00001 -0.00000 0.00001 1.92589 A41 1.90985 -0.00000 -0.00000 0.00003 0.00003 1.90988 A42 1.88329 0.00000 -0.00001 0.00001 0.00000 1.88329 A43 1.92267 -0.00000 -0.00003 -0.00001 -0.00003 1.92263 A44 2.03148 0.00000 0.00004 -0.00002 0.00002 2.03150 A45 1.84017 0.00000 -0.00001 0.00001 -0.00001 1.84016 A46 1.87484 -0.00000 0.00001 -0.00002 -0.00001 1.87483 A47 1.91145 0.00001 -0.00000 0.00002 0.00002 1.91147 A48 1.85882 -0.00000 -0.00000 0.00002 0.00002 1.85883 A49 1.91590 -0.00000 0.00001 -0.00004 -0.00003 1.91587 A50 1.95883 -0.00000 0.00004 -0.00002 0.00002 1.95885 A51 1.92284 -0.00000 -0.00004 0.00002 -0.00002 1.92282 A52 1.89476 0.00000 0.00000 -0.00001 -0.00000 1.89475 A53 1.87264 0.00000 -0.00001 0.00001 -0.00000 1.87264 A54 1.91759 0.00000 -0.00001 0.00004 0.00003 1.91762 A55 1.93867 -0.00000 -0.00001 -0.00003 -0.00004 1.93863 A56 1.81187 -0.00001 -0.00002 0.00001 -0.00001 1.81186 A57 1.95234 0.00000 0.00003 -0.00001 0.00001 1.95235 A58 1.96479 0.00000 0.00002 -0.00001 0.00001 1.96479 A59 1.90154 -0.00001 -0.00004 0.00001 -0.00003 1.90151 A60 1.95148 -0.00000 0.00003 -0.00001 0.00002 1.95151 A61 1.94600 -0.00000 -0.00001 0.00002 0.00001 1.94601 A62 1.79603 0.00001 0.00002 -0.00000 0.00002 1.79605 A63 1.93940 -0.00000 0.00000 -0.00000 0.00000 1.93940 A64 1.92414 0.00000 -0.00001 -0.00001 -0.00001 1.92413 A65 2.14726 -0.00001 -0.00002 0.00002 0.00000 2.14726 A66 2.14025 0.00001 0.00001 -0.00001 -0.00000 2.14025 A67 1.99558 0.00000 0.00001 -0.00001 -0.00000 1.99557 A68 2.10134 0.00000 -0.00000 0.00000 0.00000 2.10134 A69 2.21839 0.00000 -0.00000 -0.00000 -0.00000 2.21839 A70 1.96345 -0.00000 0.00000 -0.00000 -0.00000 1.96345 A71 2.15748 -0.00000 0.00000 -0.00000 0.00000 2.15748 A72 1.99852 -0.00000 -0.00000 -0.00001 -0.00001 1.99851 A73 2.12717 0.00000 -0.00000 0.00001 0.00001 2.12718 A74 2.09521 0.00000 0.00000 0.00000 0.00000 2.09521 A75 2.06649 -0.00000 0.00001 -0.00001 -0.00000 2.06649 A76 2.12146 0.00000 -0.00001 0.00001 -0.00000 2.12146 D1 -1.75834 -0.00001 -0.00054 0.00007 -0.00048 -1.75881 D2 2.60641 0.00000 -0.00050 0.00007 -0.00043 2.60599 D3 0.33974 -0.00000 -0.00051 0.00008 -0.00043 0.33930 D4 3.14141 0.00000 -0.00013 0.00003 -0.00010 3.14131 D5 -1.24623 0.00000 -0.00016 0.00005 -0.00010 -1.24633 D6 0.98886 0.00000 -0.00016 0.00005 -0.00011 0.98875 D7 2.72502 -0.00000 -0.00004 -0.00021 -0.00025 2.72477 D8 0.79725 -0.00000 0.00001 -0.00023 -0.00022 0.79703 D9 -1.33779 -0.00000 0.00000 -0.00024 -0.00024 -1.33803 D10 -2.70755 0.00001 0.00008 -0.00003 0.00005 -2.70750 D11 -0.89204 0.00000 0.00010 0.00001 0.00011 -0.89193 D12 1.37451 -0.00001 0.00009 -0.00002 0.00007 1.37458 D13 -1.74376 -0.00003 -0.00164 -0.00037 -0.00201 -1.74577 D14 2.70343 -0.00002 -0.00164 -0.00035 -0.00198 2.70145 D15 0.36849 -0.00002 -0.00161 -0.00037 -0.00197 0.36652 D16 0.86911 -0.00000 0.00034 -0.00002 0.00032 0.86943 D17 2.68397 0.00000 0.00028 -0.00000 0.00028 2.68424 D18 -1.28835 0.00001 0.00027 0.00002 0.00029 -1.28807 D19 -1.30328 0.00000 0.00017 0.00005 0.00022 -1.30306 D20 3.12697 -0.00000 0.00021 0.00001 0.00022 3.12719 D21 0.93918 0.00001 0.00018 0.00006 0.00024 0.93942 D22 0.80242 0.00000 -0.00010 0.00009 -0.00001 0.80241 D23 2.68572 0.00000 -0.00010 0.00009 -0.00001 2.68570 D24 -1.31636 0.00001 -0.00006 0.00008 0.00002 -1.31634 D25 -1.79332 0.00000 0.00009 0.00004 0.00013 -1.79319 D26 2.60791 0.00000 0.00011 0.00002 0.00013 2.60803 D27 0.29844 -0.00001 0.00007 0.00001 0.00008 0.29852 D28 1.74505 -0.00002 0.00113 -0.00004 0.00109 1.74614 D29 -0.38343 -0.00002 0.00114 0.00000 0.00114 -0.38229 D30 -2.45787 -0.00001 0.00106 0.00005 0.00111 -2.45676 D31 -2.36864 0.00000 0.00000 0.00015 0.00015 -2.36849 D32 -0.40977 -0.00000 -0.00003 0.00018 0.00015 -0.40962 D33 1.77575 -0.00000 -0.00001 0.00017 0.00016 1.77590 D34 -2.61953 0.00000 -0.00010 -0.00026 -0.00036 -2.61989 D35 1.69032 -0.00000 -0.00012 -0.00026 -0.00038 1.68994 D36 -0.47271 -0.00000 -0.00013 -0.00025 -0.00038 -0.47310 D37 -2.30255 0.00000 0.00011 0.00003 0.00014 -2.30241 D38 -0.07654 0.00000 0.00015 0.00004 0.00019 -0.07636 D39 1.96524 0.00000 0.00014 0.00001 0.00016 1.96540 D40 2.48065 -0.00000 -0.00005 -0.00006 -0.00012 2.48053 D41 0.35866 -0.00000 -0.00009 -0.00006 -0.00016 0.35850 D42 -1.68934 -0.00000 -0.00010 -0.00005 -0.00015 -1.68949 D43 1.15152 0.00000 0.00005 0.00012 0.00017 1.15169 D44 -0.98847 -0.00000 0.00003 0.00010 0.00013 -0.98834 D45 -3.06420 -0.00000 0.00001 0.00013 0.00014 -3.06406 D46 -1.87382 0.00000 0.00010 0.00015 0.00024 -1.87357 D47 2.26937 0.00000 0.00008 0.00013 0.00021 2.26957 D48 0.19364 0.00000 0.00006 0.00016 0.00022 0.19386 D49 0.09330 -0.00000 -0.00011 -0.00007 -0.00018 0.09312 D50 -3.06275 -0.00000 -0.00017 -0.00012 -0.00029 -3.06304 D51 3.11749 -0.00000 -0.00016 -0.00010 -0.00026 3.11723 D52 -0.03856 -0.00000 -0.00022 -0.00015 -0.00037 -0.03893 D53 3.06536 -0.00000 -0.00014 0.00005 -0.00009 3.06527 D54 -0.08329 0.00000 -0.00008 0.00005 -0.00004 -0.08332 D55 0.04188 0.00000 -0.00009 0.00007 -0.00002 0.04186 D56 -3.10677 0.00000 -0.00003 0.00007 0.00004 -3.10674 D57 -3.13859 0.00001 0.00067 0.00010 0.00077 -3.13782 D58 0.01740 0.00001 0.00073 0.00014 0.00087 0.01827 D59 -0.00645 -0.00000 -0.00038 -0.00004 -0.00042 -0.00687 D60 -3.13365 -0.00000 -0.00032 0.00001 -0.00031 -3.13396 D61 -3.14045 -0.00001 -0.00075 -0.00016 -0.00091 -3.14136 D62 0.00320 -0.00001 -0.00082 -0.00005 -0.00087 0.00233 D63 0.01068 -0.00000 0.00031 -0.00003 0.00028 0.01096 D64 -3.12885 0.00000 0.00024 0.00009 0.00032 -3.12853 D65 1.15675 0.00000 0.00017 0.00003 0.00020 1.15695 D66 -3.06581 0.00000 0.00019 0.00005 0.00024 -3.06557 D67 -0.95224 -0.00000 0.00019 0.00005 0.00024 -0.95200 D68 -3.00269 -0.00000 0.00017 -0.00006 0.00012 -3.00257 D69 -0.94207 -0.00000 0.00019 -0.00003 0.00016 -0.94191 D70 1.17151 -0.00000 0.00019 -0.00003 0.00016 1.17166 D71 -0.87906 -0.00000 0.00014 -0.00001 0.00013 -0.87893 D72 1.18156 -0.00000 0.00016 0.00002 0.00018 1.18174 D73 -2.98805 -0.00000 0.00016 0.00002 0.00017 -2.98787 D74 1.79847 0.00000 -0.00017 0.00006 -0.00011 1.79836 D75 -0.23141 -0.00000 -0.00015 0.00001 -0.00014 -0.23155 D76 -2.35442 -0.00000 -0.00017 0.00002 -0.00015 -2.35457 D77 -2.33091 -0.00000 -0.00015 0.00009 -0.00006 -2.33096 D78 1.92240 -0.00000 -0.00013 0.00005 -0.00008 1.92232 D79 -0.20061 -0.00000 -0.00015 0.00006 -0.00009 -0.20071 D80 -0.27410 0.00000 -0.00014 0.00007 -0.00006 -0.27416 D81 -2.30398 -0.00000 -0.00012 0.00003 -0.00009 -2.30407 D82 1.85620 0.00000 -0.00014 0.00004 -0.00010 1.85610 D83 -2.55522 -0.00000 -0.00005 0.00008 0.00003 -2.55519 D84 -0.48183 -0.00000 -0.00001 0.00007 0.00006 -0.48177 D85 1.57721 0.00000 -0.00001 0.00006 0.00005 1.57725 D86 1.63640 -0.00001 -0.00006 0.00005 -0.00001 1.63640 D87 -2.57339 -0.00001 -0.00003 0.00004 0.00001 -2.57337 D88 -0.51435 -0.00000 -0.00003 0.00003 0.00001 -0.51435 D89 -0.49324 -0.00000 -0.00004 0.00004 0.00000 -0.49324 D90 1.58015 -0.00000 -0.00001 0.00003 0.00002 1.58018 D91 -2.64400 0.00000 -0.00000 0.00002 0.00002 -2.64398 D92 0.46245 -0.00000 0.00011 -0.00008 0.00003 0.46248 D93 -1.57573 0.00000 0.00012 -0.00008 0.00004 -1.57569 D94 2.63771 -0.00000 0.00011 -0.00007 0.00004 2.63775 D95 2.46049 -0.00000 0.00008 -0.00005 0.00003 2.46052 D96 0.42231 0.00000 0.00010 -0.00005 0.00005 0.42236 D97 -1.64743 -0.00000 0.00008 -0.00004 0.00004 -1.64739 D98 -1.70801 -0.00000 0.00011 -0.00006 0.00005 -1.70796 D99 2.53699 0.00000 0.00013 -0.00006 0.00006 2.53706 D100 0.46725 -0.00000 0.00012 -0.00006 0.00006 0.46731 D101 3.14055 0.00000 0.00034 0.00008 0.00042 3.14097 D102 -0.00965 0.00000 0.00029 0.00004 0.00032 -0.00932 D103 -0.00327 0.00000 0.00041 -0.00004 0.00038 -0.00289 D104 3.12972 -0.00000 0.00036 -0.00009 0.00028 3.13000 D105 -0.01889 0.00000 -0.00002 0.00003 0.00000 -0.01889 D106 3.13159 0.00000 0.00003 0.00008 0.00010 3.13169 D107 3.13027 -0.00000 -0.00009 0.00003 -0.00006 3.13021 D108 -0.00244 0.00000 -0.00003 0.00008 0.00004 -0.00240 Item Value Threshold Converged? Maximum Force 0.000037 0.002500 YES RMS Force 0.000008 0.001667 YES Maximum Displacement 0.006921 0.010000 YES RMS Displacement 0.001499 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5849 -DE/DX = 0.0 ! ! R2 R(1,5) 1.6343 -DE/DX = 0.0 ! ! R3 R(1,7) 1.5852 -DE/DX = 0.0 ! ! R4 R(1,14) 1.4981 -DE/DX = 0.0 ! ! R5 R(2,4) 1.6978 -DE/DX = 0.0 ! ! R6 R(2,6) 1.5849 -DE/DX = 0.0 ! ! R7 R(2,8) 1.5895 -DE/DX = 0.0 ! ! R8 R(2,15) 1.4729 -DE/DX = 0.0 ! ! R9 R(3,5) 1.6538 -DE/DX = 0.0 ! ! R10 R(3,9) 1.5864 -DE/DX = 0.0 ! ! R11 R(3,10) 1.5903 -DE/DX = 0.0 ! ! R12 R(3,16) 1.4877 -DE/DX = 0.0 ! ! R13 R(6,21) 1.4519 -DE/DX = 0.0 ! ! R14 R(7,30) 0.9898 -DE/DX = 0.0 ! ! R15 R(8,31) 0.987 -DE/DX = 0.0 ! ! R16 R(9,33) 0.9854 -DE/DX = 0.0 ! ! R17 R(10,32) 0.9724 -DE/DX = 0.0 ! ! R18 R(11,24) 1.4147 -DE/DX = 0.0 ! ! R19 R(11,34) 0.9771 -DE/DX = 0.0 ! ! R20 R(12,25) 1.4277 -DE/DX = 0.0 ! ! R21 R(12,35) 0.9693 -DE/DX = 0.0 ! ! R22 R(13,22) 1.4146 -DE/DX = 0.0 ! ! R23 R(13,23) 1.4292 -DE/DX = 0.0 ! ! R24 R(17,26) 1.2238 -DE/DX = 0.0 ! ! R25 R(18,27) 1.2185 -DE/DX = 0.0 ! ! R26 R(19,22) 1.4701 -DE/DX = 0.0 ! ! R27 R(19,26) 1.3992 -DE/DX = 0.0 ! ! R28 R(19,28) 1.3832 -DE/DX = 0.0 ! ! R29 R(20,26) 1.3788 -DE/DX = 0.0 ! ! R30 R(20,27) 1.4146 -DE/DX = 0.0 ! ! R31 R(20,36) 1.0143 -DE/DX = 0.0 ! ! R32 R(21,23) 1.5166 -DE/DX = 0.0 ! ! R33 R(21,37) 1.094 -DE/DX = 0.0 ! ! R34 R(21,38) 1.0915 -DE/DX = 0.0 ! ! R35 R(22,24) 1.546 -DE/DX = 0.0 ! ! R36 R(22,39) 1.0942 -DE/DX = 0.0 ! ! R37 R(23,25) 1.5384 -DE/DX = 0.0 ! ! R38 R(23,40) 1.099 -DE/DX = 0.0 ! ! R39 R(24,25) 1.5489 -DE/DX = 0.0 ! ! R40 R(24,41) 1.097 -DE/DX = 0.0 ! ! R41 R(25,42) 1.0907 -DE/DX = 0.0 ! ! R42 R(27,29) 1.455 -DE/DX = 0.0 ! ! R43 R(28,29) 1.3494 -DE/DX = 0.0 ! ! R44 R(28,43) 1.0845 -DE/DX = 0.0 ! ! R45 R(29,44) 1.0816 -DE/DX = 0.0 ! ! A1 A(4,1,5) 105.6748 -DE/DX = 0.0 ! ! A2 A(4,1,7) 103.1244 -DE/DX = 0.0 ! ! A3 A(4,1,14) 114.1853 -DE/DX = 0.0 ! ! A4 A(5,1,7) 104.9569 -DE/DX = 0.0 ! ! A5 A(5,1,14) 109.3451 -DE/DX = 0.0 ! ! A6 A(7,1,14) 118.4565 -DE/DX = 0.0 ! ! A7 A(4,2,6) 100.9685 -DE/DX = 0.0 ! ! A8 A(4,2,8) 102.4865 -DE/DX = 0.0 ! ! A9 A(4,2,15) 110.8391 -DE/DX = 0.0 ! ! A10 A(6,2,8) 101.0161 -DE/DX = 0.0 ! ! A11 A(6,2,15) 118.2358 -DE/DX = 0.0 ! ! A12 A(8,2,15) 120.5276 -DE/DX = 0.0 ! ! A13 A(5,3,9) 103.9654 -DE/DX = 0.0 ! ! A14 A(5,3,10) 104.0648 -DE/DX = 0.0 ! ! A15 A(5,3,16) 108.6526 -DE/DX = 0.0 ! ! A16 A(9,3,10) 101.738 -DE/DX = 0.0 ! ! A17 A(9,3,16) 119.6692 -DE/DX = 0.0 ! ! A18 A(10,3,16) 117.0027 -DE/DX = 0.0 ! ! A19 A(1,4,2) 122.7749 -DE/DX = 0.0 ! ! A20 A(1,5,3) 114.3082 -DE/DX = 0.0 ! ! A21 A(2,6,21) 120.9849 -DE/DX = 0.0 ! ! A22 A(1,7,30) 109.0816 -DE/DX = 0.0 ! ! A23 A(2,8,31) 110.6688 -DE/DX = 0.0 ! ! A24 A(3,9,33) 109.8657 -DE/DX = 0.0 ! ! A25 A(3,10,32) 111.1206 -DE/DX = 0.0 ! ! A26 A(24,11,34) 105.4099 -DE/DX = 0.0 ! ! A27 A(25,12,35) 108.5181 -DE/DX = 0.0 ! ! A28 A(22,13,23) 111.2587 -DE/DX = 0.0 ! ! A29 A(22,19,26) 119.1631 -DE/DX = 0.0 ! ! A30 A(22,19,28) 119.7651 -DE/DX = 0.0 ! ! A31 A(26,19,28) 120.7302 -DE/DX = 0.0 ! ! A32 A(26,20,27) 128.7333 -DE/DX = 0.0 ! ! A33 A(26,20,36) 115.1135 -DE/DX = 0.0 ! ! A34 A(27,20,36) 116.1511 -DE/DX = 0.0 ! ! A35 A(6,21,23) 111.3284 -DE/DX = 0.0 ! ! A36 A(6,21,37) 109.5712 -DE/DX = 0.0 ! ! A37 A(6,21,38) 105.6301 -DE/DX = 0.0 ! ! A38 A(23,21,37) 110.0392 -DE/DX = 0.0 ! ! A39 A(23,21,38) 109.8473 -DE/DX = 0.0 ! ! A40 A(37,21,38) 110.3448 -DE/DX = 0.0 ! ! A41 A(13,22,19) 109.4264 -DE/DX = 0.0 ! ! A42 A(13,22,24) 107.9043 -DE/DX = 0.0 ! ! A43 A(13,22,39) 110.1607 -DE/DX = 0.0 ! ! A44 A(19,22,24) 116.3952 -DE/DX = 0.0 ! ! A45 A(19,22,39) 105.4339 -DE/DX = 0.0 ! ! A46 A(24,22,39) 107.4202 -DE/DX = 0.0 ! ! A47 A(13,23,21) 109.518 -DE/DX = 0.0 ! ! A48 A(13,23,25) 106.5023 -DE/DX = 0.0 ! ! A49 A(13,23,40) 109.7731 -DE/DX = 0.0 ! ! A50 A(21,23,25) 112.2329 -DE/DX = 0.0 ! ! A51 A(21,23,40) 110.1706 -DE/DX = 0.0 ! ! A52 A(25,23,40) 108.5615 -DE/DX = 0.0 ! ! A53 A(11,24,22) 107.2946 -DE/DX = 0.0 ! ! A54 A(11,24,25) 109.8696 -DE/DX = 0.0 ! ! A55 A(11,24,41) 111.0776 -DE/DX = 0.0 ! ! A56 A(22,24,25) 103.8125 -DE/DX = 0.0 ! ! A57 A(22,24,41) 111.8608 -DE/DX = 0.0 ! ! A58 A(25,24,41) 112.574 -DE/DX = 0.0 ! ! A59 A(12,25,23) 108.9504 -DE/DX = 0.0 ! ! A60 A(12,25,24) 111.8117 -DE/DX = 0.0 ! ! A61 A(12,25,42) 111.4978 -DE/DX = 0.0 ! ! A62 A(23,25,24) 102.9051 -DE/DX = 0.0 ! ! A63 A(23,25,42) 111.1196 -DE/DX = 0.0 ! ! A64 A(24,25,42) 110.2452 -DE/DX = 0.0 ! ! A65 A(17,26,19) 123.0291 -DE/DX = 0.0 ! ! A66 A(17,26,20) 122.6275 -DE/DX = 0.0 ! ! A67 A(19,26,20) 114.3381 -DE/DX = 0.0 ! ! A68 A(18,27,20) 120.3981 -DE/DX = 0.0 ! ! A69 A(18,27,29) 127.1044 -DE/DX = 0.0 ! ! A70 A(20,27,29) 112.4974 -DE/DX = 0.0 ! ! A71 A(19,28,29) 123.6142 -DE/DX = 0.0 ! ! A72 A(19,28,43) 114.5066 -DE/DX = 0.0 ! ! A73 A(29,28,43) 121.8779 -DE/DX = 0.0 ! ! A74 A(27,29,28) 120.0465 -DE/DX = 0.0 ! ! A75 A(27,29,44) 118.401 -DE/DX = 0.0 ! ! A76 A(28,29,44) 121.5506 -DE/DX = 0.0 ! ! D1 D(5,1,4,2) -100.7452 -DE/DX = 0.0 ! ! D2 D(7,1,4,2) 149.3366 -DE/DX = 0.0 ! ! D3 D(14,1,4,2) 19.4655 -DE/DX = 0.0 ! ! D4 D(4,1,5,3) 179.9897 -DE/DX = 0.0 ! ! D5 D(7,1,5,3) -71.4035 -DE/DX = 0.0 ! ! D6 D(14,1,5,3) 56.6576 -DE/DX = 0.0 ! ! D7 D(4,1,7,30) 156.1321 -DE/DX = 0.0 ! ! D8 D(5,1,7,30) 45.6792 -DE/DX = 0.0 ! ! D9 D(14,1,7,30) -76.6496 -DE/DX = 0.0 ! ! D10 D(6,2,4,1) -155.1311 -DE/DX = 0.0 ! ! D11 D(8,2,4,1) -51.1103 -DE/DX = 0.0 ! ! D12 D(15,2,4,1) 78.7538 -DE/DX = 0.0 ! ! D13 D(4,2,6,21) -99.9101 -DE/DX = 0.0 ! ! D14 D(8,2,6,21) 154.8954 -DE/DX = 0.0 ! ! D15 D(15,2,6,21) 21.113 -DE/DX = 0.0 ! ! D16 D(4,2,8,31) 49.7962 -DE/DX = 0.0 ! ! D17 D(6,2,8,31) 153.78 -DE/DX = 0.0 ! ! D18 D(15,2,8,31) -73.8171 -DE/DX = 0.0 ! ! D19 D(9,3,5,1) -74.6724 -DE/DX = 0.0 ! ! D20 D(10,3,5,1) 179.162 -DE/DX = 0.0 ! ! D21 D(16,3,5,1) 53.8112 -DE/DX = 0.0 ! ! D22 D(5,3,9,33) 45.9752 -DE/DX = 0.0 ! ! D23 D(10,3,9,33) 153.8802 -DE/DX = 0.0 ! ! D24 D(16,3,9,33) -75.4221 -DE/DX = 0.0 ! ! D25 D(5,3,10,32) -102.7499 -DE/DX = 0.0 ! ! D26 D(9,3,10,32) 149.422 -DE/DX = 0.0 ! ! D27 D(16,3,10,32) 17.0994 -DE/DX = 0.0 ! ! D28 D(2,6,21,23) 99.9841 -DE/DX = 0.0 ! ! D29 D(2,6,21,37) -21.9691 -DE/DX = 0.0 ! ! D30 D(2,6,21,38) -140.8257 -DE/DX = 0.0 ! ! D31 D(34,11,24,22) -135.713 -DE/DX = 0.0 ! ! D32 D(34,11,24,25) -23.4782 -DE/DX = 0.0 ! ! D33 D(34,11,24,41) 101.7427 -DE/DX = 0.0 ! ! D34 D(35,12,25,23) -150.0878 -DE/DX = 0.0 ! ! D35 D(35,12,25,24) 96.8481 -DE/DX = 0.0 ! ! D36 D(35,12,25,42) -27.0845 -DE/DX = 0.0 ! ! D37 D(23,13,22,19) -131.9265 -DE/DX = 0.0 ! ! D38 D(23,13,22,24) -4.3855 -DE/DX = 0.0 ! ! D39 D(23,13,22,39) 112.6 -DE/DX = 0.0 ! ! D40 D(22,13,23,21) 142.1307 -DE/DX = 0.0 ! ! D41 D(22,13,23,25) 20.5497 -DE/DX = 0.0 ! ! D42 D(22,13,23,40) -96.7923 -DE/DX = 0.0 ! ! D43 D(26,19,22,13) 65.9774 -DE/DX = 0.0 ! ! D44 D(26,19,22,24) -56.6354 -DE/DX = 0.0 ! ! D45 D(26,19,22,39) -175.5656 -DE/DX = 0.0 ! ! D46 D(28,19,22,13) -107.362 -DE/DX = 0.0 ! ! D47 D(28,19,22,24) 130.0253 -DE/DX = 0.0 ! ! D48 D(28,19,22,39) 11.095 -DE/DX = 0.0 ! ! D49 D(22,19,26,17) 5.3459 -DE/DX = 0.0 ! ! D50 D(22,19,26,20) -175.4825 -DE/DX = 0.0 ! ! D51 D(28,19,26,17) 178.6192 -DE/DX = 0.0 ! ! D52 D(28,19,26,20) -2.2092 -DE/DX = 0.0 ! ! D53 D(22,19,28,29) 175.6323 -DE/DX = 0.0 ! ! D54 D(22,19,28,43) -4.772 -DE/DX = 0.0 ! ! D55 D(26,19,28,29) 2.3993 -DE/DX = 0.0 ! ! D56 D(26,19,28,43) -178.0051 -DE/DX = 0.0 ! ! D57 D(27,20,26,17) -179.8277 -DE/DX = 0.0 ! ! D58 D(27,20,26,19) 0.997 -DE/DX = 0.0 ! ! D59 D(36,20,26,17) -0.3695 -DE/DX = 0.0 ! ! D60 D(36,20,26,19) -179.5448 -DE/DX = 0.0 ! ! D61 D(26,20,27,18) -179.9346 -DE/DX = 0.0 ! ! D62 D(26,20,27,29) 0.1835 -DE/DX = 0.0 ! ! D63 D(36,20,27,18) 0.6119 -DE/DX = 0.0 ! ! D64 D(36,20,27,29) -179.27 -DE/DX = 0.0 ! ! D65 D(6,21,23,13) 66.277 -DE/DX = 0.0 ! ! D66 D(6,21,23,25) -175.658 -DE/DX = 0.0 ! ! D67 D(6,21,23,40) -54.5592 -DE/DX = 0.0 ! ! D68 D(37,21,23,13) -172.0415 -DE/DX = 0.0 ! ! D69 D(37,21,23,25) -53.9764 -DE/DX = 0.0 ! ! D70 D(37,21,23,40) 67.1223 -DE/DX = 0.0 ! ! D71 D(38,21,23,13) -50.3664 -DE/DX = 0.0 ! ! D72 D(38,21,23,25) 67.6986 -DE/DX = 0.0 ! ! D73 D(38,21,23,40) -171.2026 -DE/DX = 0.0 ! ! D74 D(13,22,24,11) 103.0445 -DE/DX = 0.0 ! ! D75 D(13,22,24,25) -13.2589 -DE/DX = 0.0 ! ! D76 D(13,22,24,41) -134.8984 -DE/DX = 0.0 ! ! D77 D(19,22,24,11) -133.5512 -DE/DX = 0.0 ! ! D78 D(19,22,24,25) 110.1453 -DE/DX = 0.0 ! ! D79 D(19,22,24,41) -11.4942 -DE/DX = 0.0 ! ! D80 D(39,22,24,11) -15.7047 -DE/DX = 0.0 ! ! D81 D(39,22,24,25) -132.0082 -DE/DX = 0.0 ! ! D82 D(39,22,24,41) 106.3524 -DE/DX = 0.0 ! ! D83 D(13,23,25,12) -146.4033 -DE/DX = 0.0 ! ! D84 D(13,23,25,24) -27.6067 -DE/DX = 0.0 ! ! D85 D(13,23,25,42) 90.3673 -DE/DX = 0.0 ! ! D86 D(21,23,25,12) 93.7591 -DE/DX = 0.0 ! ! D87 D(21,23,25,24) -147.4443 -DE/DX = 0.0 ! ! D88 D(21,23,25,42) -29.4704 -DE/DX = 0.0 ! ! D89 D(40,23,25,12) -28.2606 -DE/DX = 0.0 ! ! D90 D(40,23,25,24) 90.5361 -DE/DX = 0.0 ! ! D91 D(40,23,25,42) -151.49 -DE/DX = 0.0 ! ! D92 D(11,24,25,12) 26.4965 -DE/DX = 0.0 ! ! D93 D(11,24,25,23) -90.2828 -DE/DX = 0.0 ! ! D94 D(11,24,25,42) 151.1297 -DE/DX = 0.0 ! ! D95 D(22,24,25,12) 140.9759 -DE/DX = 0.0 ! ! D96 D(22,24,25,23) 24.1967 -DE/DX = 0.0 ! ! D97 D(22,24,25,42) -94.3909 -DE/DX = 0.0 ! ! D98 D(41,24,25,12) -97.8618 -DE/DX = 0.0 ! ! D99 D(41,24,25,23) 145.359 -DE/DX = 0.0 ! ! D100 D(41,24,25,42) 26.7714 -DE/DX = 0.0 ! ! D101 D(18,27,29,28) 179.9405 -DE/DX = 0.0 ! ! D102 D(18,27,29,44) -0.5528 -DE/DX = 0.0 ! ! D103 D(20,27,29,28) -0.1871 -DE/DX = 0.0 ! ! D104 D(20,27,29,44) 179.3196 -DE/DX = 0.0 ! ! D105 D(19,28,29,27) -1.0823 -DE/DX = 0.0 ! ! D106 D(19,28,29,44) 179.4269 -DE/DX = 0.0 ! ! D107 D(43,28,29,27) 179.351 -DE/DX = 0.0 ! ! D108 D(43,28,29,44) -0.1398 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.882285 0.000000 3 P 2.762446 5.225624 0.000000 4 O 1.584876 1.697786 4.089658 0.000000 5 O 1.634264 3.745282 1.653819 2.565584 0.000000 6 O 4.015337 1.584863 6.536491 2.533418 4.975765 7 O 1.585171 4.051429 3.250532 2.483046 2.553588 8 O 3.161314 1.589459 5.589446 2.564326 4.400901 9 O 3.273687 5.314588 1.586399 4.604764 2.553061 10 O 4.068547 6.155414 1.590300 5.111212 2.557827 11 O 7.232913 6.384533 8.802570 5.967719 7.330901 12 O 6.497382 5.056117 7.956895 5.143527 6.397532 13 O 5.696546 4.248326 8.037324 4.218626 6.453845 14 O 1.498123 3.153870 3.135479 2.588760 2.556803 15 O 3.527004 1.472887 5.219639 2.613630 3.792097 16 O 3.095053 5.918497 1.487745 4.534463 2.553891 17 O 8.323074 6.156089 10.650101 6.750784 9.006944 18 O 11.363298 9.609965 13.933040 9.968488 12.402536 19 N 7.991823 6.504226 10.322173 6.552369 8.763910 20 N 9.664674 7.723105 12.157251 8.173026 10.565171 21 C 5.044983 2.643645 7.327027 3.477394 5.690125 22 C 6.877706 5.603870 9.048547 5.456002 7.492721 23 C 5.220006 3.529347 7.360885 3.675453 5.720760 24 C 7.300962 5.935983 9.186595 5.862843 7.611959 25 C 6.542852 4.824042 8.418249 5.041633 6.792874 26 C 8.561118 6.648752 10.962399 7.039232 9.352361 27 C 10.299476 8.612222 12.820581 8.891715 11.283221 28 C 8.624556 7.427217 10.973110 7.302450 9.492501 29 C 9.723563 8.403846 12.163407 8.405262 10.687247 30 H 2.125647 4.879310 2.767675 3.323356 2.595300 31 H 2.690290 2.146654 4.913596 2.633810 3.939638 32 H 4.554320 6.776023 2.142220 5.572857 3.086502 33 H 2.815235 4.699291 2.133086 4.131943 2.598357 34 H 7.013871 6.174645 8.384280 5.785838 6.924321 35 H 7.340123 5.745695 8.707533 5.991402 7.171315 36 H 10.202741 8.053224 12.712267 8.684507 11.101259 37 H 5.175100 2.692591 7.182493 3.697934 5.564465 38 H 5.964296 3.424669 8.344933 4.411946 6.722439 39 H 6.890556 6.065564 8.948021 5.614244 7.479671 40 H 4.460793 3.306194 6.417645 3.020885 4.799046 41 H 8.368744 6.849581 10.255262 6.904223 8.673857 42 H 7.215522 5.138586 9.174149 5.668236 7.531283 43 H 8.334220 7.498976 10.568300 7.126482 9.161815 44 H 10.327128 9.206096 12.746657 9.095782 11.331389 6 7 8 9 10 6 O 0.000000 7 O 4.776497 0.000000 8 O 2.449670 4.232113 0.000000 9 O 6.806190 4.157304 5.383945 0.000000 10 O 7.444453 4.580283 6.774833 2.464183 0.000000 11 O 5.507733 7.189564 7.719785 9.862685 9.024677 12 O 4.461592 7.031487 6.574832 8.715734 8.051582 13 O 2.922167 5.779907 5.200014 8.777370 8.765514 14 O 4.487709 2.649579 2.766228 2.897655 4.560584 15 O 2.624868 4.926448 2.659720 5.159040 5.833337 16 O 7.057861 2.827187 6.124472 2.658301 2.625050 17 O 4.671051 8.659864 7.021355 11.204134 11.255799 18 O 8.033628 11.234901 9.958174 14.556100 14.802137 19 N 5.037392 7.898242 7.306954 11.116560 11.014853 20 N 6.144679 9.729843 8.293231 12.760461 12.918266 21 C 1.451862 5.780008 3.801175 7.706032 7.998431 22 C 4.309868 6.807822 6.611640 9.919643 9.652271 23 C 2.451457 5.626913 4.799817 8.035524 7.929779 24 C 4.810813 7.413730 7.190634 10.076057 9.550462 25 C 3.820641 6.971578 6.180888 9.136536 8.759218 26 C 5.105543 8.683775 7.401853 11.605784 11.650195 27 C 7.042325 10.167323 9.067822 13.492173 13.651349 28 C 5.986375 8.300342 8.074054 11.834229 11.744043 29 C 6.901949 9.397919 8.901421 12.962404 12.996111 30 H 5.718264 0.989813 5.027816 3.810265 4.097909 31 H 3.297167 3.827550 0.987036 4.576102 6.187243 32 H 7.957206 4.769916 7.449905 3.283961 0.972417 33 H 6.201363 3.839669 4.557721 0.985385 3.303559 34 H 5.479774 7.118604 7.615994 9.422110 8.471728 35 H 5.150730 7.952591 7.257111 9.402857 8.704748 36 H 6.483904 10.389618 8.580671 13.222945 13.463539 37 H 2.090143 6.128751 4.011806 7.467857 7.693823 38 H 2.037937 6.651941 4.284010 8.655582 9.063045 39 H 4.905652 6.581351 7.038486 9.951558 9.551459 40 H 2.673765 4.820326 4.688630 7.212211 6.932515 41 H 5.647687 8.502088 8.076103 11.120827 10.578841 42 H 4.029735 7.765197 6.403867 9.758572 9.534835 43 H 6.180180 7.837161 8.165692 11.534688 11.329492 44 H 7.743270 9.861278 9.622448 13.588506 13.619090 11 12 13 14 15 11 O 0.000000 12 O 2.631514 0.000000 13 O 3.197546 3.547139 0.000000 14 O 8.531164 7.582456 6.673932 0.000000 15 O 6.679982 4.840629 5.067703 3.724253 0.000000 16 O 9.066247 8.632470 8.267132 3.563943 6.224686 17 O 4.354324 4.283142 3.007648 9.086911 6.613008 18 O 7.489505 8.538967 6.085206 12.041100 10.496167 19 N 3.588142 4.786160 2.354984 8.951781 7.285079 20 N 5.645072 6.336601 4.185219 10.394907 8.457532 21 C 4.577410 3.267674 2.406461 5.697742 3.065165 22 C 2.385744 3.618994 1.414646 7.963991 6.301981 23 C 3.109804 2.414836 1.429216 6.201783 4.001512 24 C 1.414712 2.465853 2.394973 8.446915 6.285742 25 C 2.426896 1.427681 2.378738 7.565038 4.953408 26 C 4.399193 4.977613 2.970332 9.376002 7.310687 27 C 6.302162 7.404946 4.918672 11.051418 9.489229 28 C 4.408368 6.016350 3.328704 9.592712 8.356322 29 C 5.671563 7.182816 4.476353 10.591356 9.370870 30 H 7.857729 7.725159 6.690845 2.986447 5.603918 31 H 8.292347 7.174945 5.929924 1.918475 3.004006 32 H 9.011319 8.269864 8.996286 5.218741 6.540598 33 H 9.737092 8.580991 8.348724 2.070407 4.688429 34 H 0.977128 1.970322 3.615788 8.311879 6.268541 35 H 3.181247 0.969266 4.299839 8.363380 5.369206 36 H 6.344638 6.727799 4.857663 10.843276 8.698300 37 H 4.925906 3.033343 3.350370 5.766099 2.542589 38 H 4.983308 3.841493 2.587661 6.496614 3.886369 39 H 2.337160 4.179808 2.065305 8.078696 6.842835 40 H 3.089183 2.441669 2.076793 5.600815 3.733456 41 H 2.078742 3.066353 3.239211 9.478822 7.137486 42 H 3.316031 2.090251 2.897257 8.094390 5.183902 43 H 4.216750 6.131738 3.458774 9.392521 8.473084 44 H 6.421696 8.122438 5.335959 11.198309 10.245220 16 17 18 19 20 16 O 0.000000 17 O 11.075460 0.000000 18 O 13.978724 4.569792 0.000000 19 N 10.449561 2.306933 4.061129 0.000000 20 N 12.366278 2.284322 2.286946 2.334288 0.000000 21 C 7.941995 3.587773 7.525102 4.334465 5.420965 22 C 9.216565 2.796583 5.528433 1.470141 3.693859 23 C 7.823419 3.345079 7.198447 3.468337 5.100767 24 C 9.527759 2.943108 6.418933 2.563606 4.406577 25 C 8.965263 2.939902 7.158576 3.458610 4.951194 26 C 11.229439 1.223759 3.591169 1.399196 1.378783 27 C 12.877823 3.619704 1.218521 2.845742 1.414554 28 C 10.924755 3.548928 3.576495 1.383170 2.675476 29 C 12.090996 4.070381 2.395986 2.408435 2.385978 30 H 1.981974 9.592391 12.161038 8.786158 10.673317 31 H 5.426484 7.934644 10.829326 8.099455 9.197301 32 H 2.669420 11.569017 15.018640 11.171022 13.175140 33 H 2.998345 10.731530 13.970050 10.683315 12.221176 34 H 8.773893 4.758786 8.285206 4.367800 6.324248 35 H 9.461986 4.429438 8.779213 5.248190 6.553265 36 H 13.003341 2.471624 2.482161 3.240770 1.014254 37 H 7.982321 4.187270 8.400818 5.207855 6.223415 38 H 8.928562 2.880179 6.744977 4.005753 4.650747 39 H 8.960748 3.842827 5.920330 2.052995 4.386258 40 H 6.863418 4.408751 8.106210 4.233827 6.081332 41 H 10.619917 2.729641 6.021850 2.635284 4.051246 42 H 9.795797 2.330417 6.830816 3.583912 4.554253 43 H 10.405982 4.384789 4.508684 2.081769 3.757220 44 H 12.561288 5.151936 2.704600 3.389381 3.376891 21 22 23 24 25 21 C 0.000000 22 C 3.571218 0.000000 23 C 1.516587 2.347346 0.000000 24 C 3.723607 1.545959 2.414516 0.000000 25 C 2.536187 2.435622 1.538389 1.548850 0.000000 26 C 4.247469 2.474635 3.779189 3.100116 3.583295 27 C 6.494189 4.312807 6.053100 5.244974 6.026639 28 C 5.506879 2.468496 4.621950 3.686019 4.753116 29 C 6.462027 3.732453 5.765627 4.859726 5.863445 30 H 6.690098 7.656828 6.498034 8.200774 7.780551 31 H 4.634596 7.325558 5.510178 7.892532 6.904095 32 H 8.459980 9.779863 8.226826 9.666496 9.006492 33 H 7.217777 9.565541 7.670328 9.826552 8.863417 34 H 4.495605 3.100092 3.122867 1.921154 2.309870 35 H 3.850122 4.247523 3.205585 2.927183 1.963862 36 H 5.710647 4.493102 5.602904 5.030415 5.373721 37 H 1.093951 4.370058 2.152620 4.176206 2.735135 38 H 1.091496 3.613171 2.148356 3.880050 2.840681 39 H 4.371040 1.094201 3.035899 2.144788 3.238271 40 H 2.158043 2.912788 1.098963 2.895754 2.156547 41 H 4.456825 2.203737 3.335671 1.097030 2.215158 42 H 2.606728 2.967290 2.182976 2.181206 1.090685 43 H 5.818007 2.580843 4.766007 3.831271 5.004258 44 H 7.411402 4.593367 6.679371 5.758126 6.838593 26 27 28 29 30 26 C 0.000000 27 C 2.518467 0.000000 28 C 2.418429 2.429781 0.000000 29 C 2.846690 1.454954 1.349398 0.000000 30 H 9.614549 11.087002 9.154827 10.268251 0.000000 31 H 8.286332 9.925577 8.814442 9.677539 4.495799 32 H 11.899903 13.849676 11.834570 13.110551 4.184481 33 H 11.119395 12.942781 11.389113 12.462184 3.662480 34 H 5.019634 7.103045 5.302956 6.561967 7.742170 35 H 5.250334 7.697557 6.522042 7.608741 8.635274 36 H 2.028986 2.072281 3.689641 3.306276 11.349869 37 H 5.029119 7.386724 6.451235 7.419712 6.968748 38 H 3.611178 5.797117 5.195280 5.974889 7.594604 39 H 3.338277 4.712532 2.461984 3.811224 7.364392 40 H 4.759113 6.933124 5.244373 6.477506 5.625360 41 H 2.887650 4.921352 3.722690 4.708600 9.295566 42 H 3.273395 5.787765 4.959529 5.892146 8.611381 43 H 3.359308 3.432166 1.084508 2.131371 8.630632 44 H 3.928241 2.187190 2.125597 1.081613 10.694396 31 32 33 34 35 31 H 0.000000 32 H 6.888953 0.000000 33 H 3.694777 4.107138 0.000000 34 H 8.149030 8.475521 9.357389 0.000000 35 H 7.885622 8.941068 9.286481 2.504293 0.000000 36 H 9.522128 13.773616 12.656793 6.938977 6.834936 37 H 4.773605 8.211704 7.041898 4.632129 3.464989 38 H 5.210801 9.538480 8.106890 5.029490 4.265990 39 H 7.655246 9.579007 9.647682 3.182751 4.882025 40 H 5.236967 7.180235 6.932923 2.938858 3.375768 41 H 8.828075 10.694543 10.865828 2.570594 3.210775 42 H 7.212174 9.852540 9.428559 3.238533 2.184698 43 H 8.817269 11.343397 11.139773 5.149606 6.732636 44 H 10.353316 13.688117 13.088363 7.351348 8.580673 36 37 38 39 40 36 H 0.000000 37 H 6.418383 0.000000 38 H 4.816209 1.793978 0.000000 39 H 5.284371 5.171152 4.554030 0.000000 40 H 6.645902 2.539819 3.057224 3.266427 0.000000 41 H 4.591721 4.852844 4.402663 2.816512 3.939601 42 H 4.787305 2.706978 2.537571 3.941680 3.031043 43 H 4.770884 6.763698 5.694843 2.099826 5.176189 44 H 4.219731 8.397531 6.963420 4.472149 7.310207 41 42 43 44 41 H 0.000000 42 H 2.394280 0.000000 43 H 4.045576 5.422947 0.000000 44 H 5.627947 6.932448 2.488095 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.412281 -0.731048 0.633066 2 15 0 -1.409790 -1.285023 -1.364609 3 15 0 -5.808054 0.642786 0.695965 4 8 0 -1.944888 -0.541730 0.064958 5 8 0 -4.229645 0.617180 0.202930 6 8 0 0.153662 -1.337370 -1.110309 7 8 0 -3.210589 -0.604695 2.200269 8 8 0 -1.806699 -2.806201 -1.130384 9 8 0 -6.532876 -0.368985 -0.287709 10 8 0 -6.352264 2.044174 0.177310 11 8 0 2.573368 3.328229 0.536606 12 8 0 1.411006 2.890158 -1.783281 13 8 0 2.206511 0.158220 0.334709 14 8 0 -4.126167 -1.935455 0.100016 15 8 0 -1.899291 -0.557810 -2.548225 16 8 0 -5.852119 0.402260 2.163478 17 8 0 4.599498 0.046019 -1.483798 18 8 0 7.880941 -1.935207 1.004149 19 7 0 4.508447 0.318560 0.805169 20 7 0 6.215194 -0.923008 -0.192039 21 6 0 1.041284 -0.355640 -1.707165 22 6 0 3.231467 1.044240 0.741719 23 6 0 1.416388 0.725817 -0.712285 24 6 0 3.188351 2.279508 -0.186852 25 6 0 2.269887 1.834463 -1.351883 26 6 0 5.070966 -0.176195 -0.376582 27 6 0 6.866393 -1.260442 1.017524 28 6 0 5.064980 0.014257 2.034328 29 6 0 6.186602 -0.720648 2.185170 30 1 0 -4.065061 -0.326235 2.615080 31 1 0 -2.747864 -2.880310 -0.842362 32 1 0 -6.407765 2.688887 0.903160 33 1 0 -6.001666 -1.194866 -0.369682 34 1 0 1.943845 3.739685 -0.087240 35 1 0 1.814226 3.320095 -2.552726 36 1 0 6.636965 -1.281533 -1.041910 37 1 0 0.559004 0.090587 -2.581817 38 1 0 1.933089 -0.909131 -2.006656 39 1 0 3.044469 1.394266 1.761419 40 1 0 0.510602 1.181949 -0.288944 41 1 0 4.189986 2.569643 -0.527471 42 1 0 2.868072 1.443824 -2.176000 43 1 0 4.528851 0.422101 2.884262 44 1 0 6.598150 -0.931004 3.163058 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2926411 0.0526380 0.0513904 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.29986 -77.29288 -77.27139 -19.23342 -19.22963 Alpha occ. eigenvalues -- -19.22824 -19.21684 -19.21552 -19.20597 -19.19966 Alpha occ. eigenvalues -- -19.19311 -19.17611 -19.16535 -19.15765 -19.15758 Alpha occ. eigenvalues -- -19.14682 -19.13329 -19.13157 -14.41836 -14.39773 Alpha occ. eigenvalues -- -10.35264 -10.31212 -10.30261 -10.27396 -10.26612 Alpha occ. eigenvalues -- -10.26554 -10.26137 -10.26005 -10.21172 -6.74406 Alpha occ. eigenvalues -- -6.73767 -6.71624 -4.90875 -4.90773 -4.90577 Alpha occ. eigenvalues -- -4.90236 -4.90117 -4.89932 -4.88126 -4.87948 Alpha occ. eigenvalues -- -4.87763 -1.15625 -1.13052 -1.10690 -1.09625 Alpha occ. eigenvalues -- -1.07850 -1.07731 -1.06612 -1.06282 -1.05999 Alpha occ. eigenvalues -- -1.05357 -1.04829 -1.02837 -1.01444 -1.00310 Alpha occ. eigenvalues -- -0.99039 -0.98386 -0.93853 -0.81671 -0.80143 Alpha occ. eigenvalues -- -0.77495 -0.73063 -0.70824 -0.69920 -0.67743 Alpha occ. eigenvalues -- -0.66241 -0.63340 -0.62994 -0.61008 -0.60180 Alpha occ. eigenvalues -- -0.59044 -0.57483 -0.56555 -0.56410 -0.55495 Alpha occ. eigenvalues -- -0.53912 -0.53102 -0.53050 -0.52287 -0.51254 Alpha occ. eigenvalues -- -0.50574 -0.49970 -0.49833 -0.49221 -0.48401 Alpha occ. eigenvalues -- -0.47298 -0.47199 -0.46592 -0.46393 -0.45263 Alpha occ. eigenvalues -- -0.44726 -0.44635 -0.43445 -0.43027 -0.42868 Alpha occ. eigenvalues -- -0.42518 -0.42240 -0.40911 -0.40779 -0.40586 Alpha occ. eigenvalues -- -0.39999 -0.39097 -0.38886 -0.38407 -0.38215 Alpha occ. eigenvalues -- -0.37623 -0.37333 -0.36513 -0.35965 -0.35706 Alpha occ. eigenvalues -- -0.35030 -0.34677 -0.34163 -0.33957 -0.33019 Alpha occ. eigenvalues -- -0.31715 -0.31390 -0.30974 -0.30676 -0.29526 Alpha occ. eigenvalues -- -0.28642 -0.28447 -0.26886 -0.25398 Alpha virt. eigenvalues -- -0.04631 -0.00452 -0.00393 0.02769 0.03075 Alpha virt. eigenvalues -- 0.04793 0.05306 0.06401 0.06668 0.08299 Alpha virt. eigenvalues -- 0.08670 0.08786 0.09094 0.09674 0.09971 Alpha virt. eigenvalues -- 0.10538 0.10956 0.11296 0.11556 0.12280 Alpha virt. eigenvalues -- 0.12700 0.13288 0.13780 0.14520 0.14942 Alpha virt. eigenvalues -- 0.15516 0.16057 0.16663 0.17470 0.17723 Alpha virt. eigenvalues -- 0.18484 0.19168 0.19761 0.20721 0.21148 Alpha virt. eigenvalues -- 0.21977 0.22668 0.23377 0.23855 0.25459 Alpha virt. eigenvalues -- 0.26109 0.26267 0.27979 0.28011 0.28834 Alpha virt. eigenvalues -- 0.30072 0.31318 0.32218 0.33789 0.34005 Alpha virt. eigenvalues -- 0.34901 0.35944 0.36110 0.37823 0.38170 Alpha virt. eigenvalues -- 0.39982 0.42472 0.43219 0.44338 0.46134 Alpha virt. eigenvalues -- 0.46867 0.48840 0.50109 0.50790 0.52236 Alpha virt. eigenvalues -- 0.53195 0.53805 0.54342 0.54752 0.55141 Alpha virt. eigenvalues -- 0.55765 0.56570 0.57024 0.57731 0.58806 Alpha virt. eigenvalues -- 0.59137 0.60054 0.62024 0.62743 0.62937 Alpha virt. eigenvalues -- 0.64066 0.65060 0.65293 0.67174 0.67360 Alpha virt. eigenvalues -- 0.68854 0.70828 0.71375 0.71699 0.72915 Alpha virt. eigenvalues -- 0.73360 0.73849 0.74634 0.75057 0.76027 Alpha virt. eigenvalues -- 0.77100 0.78242 0.78377 0.79021 0.79400 Alpha virt. eigenvalues -- 0.80142 0.82111 0.82413 0.82468 0.83638 Alpha virt. eigenvalues -- 0.84208 0.84661 0.85509 0.86251 0.86609 Alpha virt. eigenvalues -- 0.87109 0.88139 0.88641 0.88718 0.90246 Alpha virt. eigenvalues -- 0.90342 0.90922 0.91513 0.92199 0.92786 Alpha virt. eigenvalues -- 0.93831 0.94349 0.94993 0.95106 0.95486 Alpha virt. eigenvalues -- 0.95849 0.96160 0.96777 0.97678 0.97850 Alpha virt. eigenvalues -- 0.98857 0.99500 1.00029 1.00430 1.01024 Alpha virt. eigenvalues -- 1.01793 1.02067 1.02400 1.03166 1.03977 Alpha virt. eigenvalues -- 1.04676 1.05578 1.06557 1.07070 1.07395 Alpha virt. eigenvalues -- 1.08754 1.09544 1.10280 1.10441 1.10964 Alpha virt. eigenvalues -- 1.11695 1.12561 1.13194 1.13555 1.15354 Alpha virt. eigenvalues -- 1.16030 1.16959 1.17653 1.18526 1.19373 Alpha virt. eigenvalues -- 1.20301 1.21721 1.22342 1.23090 1.23999 Alpha virt. eigenvalues -- 1.25846 1.26928 1.27907 1.29830 1.31440 Alpha virt. eigenvalues -- 1.32431 1.33034 1.33651 1.35151 1.36452 Alpha virt. eigenvalues -- 1.37333 1.38211 1.38584 1.39385 1.40342 Alpha virt. eigenvalues -- 1.41602 1.42227 1.42328 1.43891 1.44174 Alpha virt. eigenvalues -- 1.45211 1.47735 1.49395 1.49721 1.51604 Alpha virt. eigenvalues -- 1.53519 1.55153 1.57140 1.57580 1.58135 Alpha virt. eigenvalues -- 1.61318 1.62087 1.62831 1.64329 1.65086 Alpha virt. eigenvalues -- 1.65687 1.66402 1.67069 1.67581 1.68735 Alpha virt. eigenvalues -- 1.69480 1.69617 1.71257 1.71465 1.71945 Alpha virt. eigenvalues -- 1.72736 1.73280 1.74129 1.74840 1.75337 Alpha virt. eigenvalues -- 1.76308 1.77259 1.77621 1.78138 1.78820 Alpha virt. eigenvalues -- 1.79157 1.79495 1.79697 1.80000 1.80563 Alpha virt. eigenvalues -- 1.81603 1.81932 1.82204 1.82470 1.84909 Alpha virt. eigenvalues -- 1.85888 1.87003 1.87753 1.88401 1.89317 Alpha virt. eigenvalues -- 1.89753 1.90996 1.92154 1.93402 1.94016 Alpha virt. eigenvalues -- 1.95164 1.96000 1.96548 1.97079 1.97913 Alpha virt. eigenvalues -- 1.98477 1.99136 2.00438 2.01948 2.02814 Alpha virt. eigenvalues -- 2.03008 2.05095 2.07021 2.07536 2.08959 Alpha virt. eigenvalues -- 2.09674 2.10468 2.11650 2.12716 2.13886 Alpha virt. eigenvalues -- 2.16118 2.16822 2.17019 2.17249 2.18342 Alpha virt. eigenvalues -- 2.19914 2.20284 2.21631 2.23915 2.25465 Alpha virt. eigenvalues -- 2.26919 2.28553 2.29006 2.30557 2.31759 Alpha virt. eigenvalues -- 2.32201 2.34352 2.35183 2.35965 2.36965 Alpha virt. eigenvalues -- 2.39736 2.41711 2.42181 2.43784 2.45655 Alpha virt. eigenvalues -- 2.46564 2.48130 2.48745 2.50058 2.52461 Alpha virt. eigenvalues -- 2.55879 2.56158 2.57771 2.58651 2.61085 Alpha virt. eigenvalues -- 2.61835 2.62719 2.62822 2.63263 2.63637 Alpha virt. eigenvalues -- 2.67169 2.67723 2.68985 2.69941 2.71781 Alpha virt. eigenvalues -- 2.73131 2.75027 2.75951 2.77034 2.77875 Alpha virt. eigenvalues -- 2.81541 2.82312 2.83201 2.84337 2.86796 Alpha virt. eigenvalues -- 2.92633 2.94757 2.97706 2.98615 3.01002 Alpha virt. eigenvalues -- 3.02916 3.05189 3.23229 3.38508 3.41867 Alpha virt. eigenvalues -- 3.47524 3.49761 3.62807 3.71678 3.73523 Alpha virt. eigenvalues -- 3.76632 3.78807 3.81764 3.87321 3.88790 Alpha virt. eigenvalues -- 3.92721 3.96452 3.97774 3.97993 3.99583 Alpha virt. eigenvalues -- 4.03473 4.04739 4.09124 4.15796 4.22462 Alpha virt. eigenvalues -- 4.29533 4.35963 4.43071 4.49494 4.58532 Alpha virt. eigenvalues -- 4.66476 4.68709 4.71020 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 1.246553 2 P 1.219635 3 P 1.188480 4 O -0.576929 5 O -0.582742 6 O -0.489551 7 O -0.623981 8 O -0.643793 9 O -0.625891 10 O -0.588043 11 O -0.651983 12 O -0.632711 13 O -0.492579 14 O -0.640674 15 O -0.525969 16 O -0.583084 17 O -0.532438 18 O -0.496886 19 N -0.497675 20 N -0.705029 21 C -0.082492 22 C 0.254011 23 C 0.151294 24 C 0.086096 25 C 0.043821 26 C 0.815720 27 C 0.625838 28 C 0.110239 29 C -0.255374 30 H 0.478368 31 H 0.475152 32 H 0.459026 33 H 0.474746 34 H 0.413385 35 H 0.413607 36 H 0.357567 37 H 0.190686 38 H 0.194380 39 H 0.171642 40 H 0.171011 41 H 0.146929 42 H 0.182695 43 H 0.187312 44 H 0.169632 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 1.246553 2 P 1.219635 3 P 1.188480 4 O -0.576929 5 O -0.582742 6 O -0.489551 7 O -0.145613 8 O -0.168641 9 O -0.151145 10 O -0.129017 11 O -0.238597 12 O -0.219105 13 O -0.492579 14 O -0.640674 15 O -0.525969 16 O -0.583084 17 O -0.532438 18 O -0.496886 19 N -0.497675 20 N -0.347462 21 C 0.302575 22 C 0.425653 23 C 0.322305 24 C 0.233025 25 C 0.226516 26 C 0.815720 27 C 0.625838 28 C 0.297551 29 C -0.085742 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 19876.0390 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6091 Y= 5.2250 Z= 0.6885 Tot= 5.3053 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C9H15N2O15P3\MILO\24-Dec-2006\ 0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\UTP_3375\\0,1\P,-1.3429775654,1. 1677271552,3.067847753\P,-0.0121705784,-1.1700062281,2.0327049974\P,-3 .8391852068,1.7133046103,4.1178006004\O,-0.7094041753,0.3677953715,1.8 551957014\O,-2.958514347,0.9567102443,2.9400483232\O,0.9899923788,-1.1 902570577,0.8050850463\O,-1.0953152441,2.6817594922,2.6689271425\O,0.9 947731617,-0.953136877,3.2432468966\O,-3.607997482,0.8154462911,5.4050 710264\O,-5.3484863223,1.3712946865,3.7516116101\O,-1.0428843664,0.265 7222116,-4.1023239898\O,-1.7205029381,-1.8410469747,-2.6785185543\O,1. 2266374369,-0.0399395769,-1.8707005441\O,-0.8866687751,0.7009932278,4. 416296367\O,-1.0512175797,-2.2116758865,2.1012706001\O,-3.4600864229,3 .1516744875,4.1454181476\O,2.4636716282,-2.2445841477,-3.5001889803\O, 6.3374495331,-0.4648277446,-5.1461863854\N,2.527777049,0.0374502456,-3 .8320768834\N,4.3756246245,-1.3022554581,-4.3215156615\C,0.6480600868, -1.8767739267,-0.4276681291\C,1.1883386058,0.2324929583,-3.2583373649\ C,0.1566359438,-0.9042965447,-1.4825745414\C,0.0470074809,-0.60745778, -3.8762654866\C,-0.3124100596,-1.620222238,-2.7608892176\C,3.080149965 7,-1.2479328322,-3.8526484408\C,5.2046446196,-0.2418543643,-4.75653210 39\C,3.2774489401,1.1351083719,-4.2145663921\C,4.5452014292,1.05213857 07,-4.6693139369\H,-1.7604557766,3.2510254513,3.1307223325\H,0.5397108 337,-0.5126528895,4.0003016473\H,-5.7869382274,2.1294156778,3.32899248 53\H,-2.6507796794,0.599626385,5.4952875676\H,-1.8323341607,-0.2182042 571,-3.7902943162\H,-1.9358580626,-2.6440006513,-3.1768805031\H,4.7852 012987,-2.229748234,-4.3482500175\H,-0.1186263571,-2.6307813364,-0.226 6866798\H,1.5703507834,-2.3537159399,-0.7642250674\H,0.948974681,1.286 4191826,-3.429276571\H,-0.6785675559,-0.3083365863,-1.0888902888\H,0.3 586734902,-1.0984631769,-4.8064550336\H,0.2306153371,-2.5542975019,-2. 909952017\H,2.7611933524,2.0848804942,-4.1275555029\H,5.0979946263,1.9 324515378,-4.9682360622\\Version=IA64L-G03RevC.02\State=1-A\HF=-2614.1 744267\RMSD=3.824e-09\RMSF=1.229e-05\Dipole=-1.733368,0.4176555,-1.085 195\PG=C01 [X(C9H15N2O15P3)]\\@ LEARN FROM YESTERDAY, LIVE FOR TODAY, LOOK TO TOMORROW, REST THIS AFTERNOON. -- SNOOPY Job cpu time: 0 days 3 hours 44 minutes 45.7 seconds. File lengths (MBytes): RWF= 155 Int= 0 D2E= 0 Chk= 58 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 24 08:14:59 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-19256.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 11718. 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 24-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- -------- UTP_3375 -------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 P,0,-1.3429775654,1.1677271552,3.067847753 P,0,-0.0121705784,-1.1700062281,2.0327049974 P,0,-3.8391852068,1.7133046103,4.1178006004 O,0,-0.7094041753,0.3677953715,1.8551957014 O,0,-2.958514347,0.9567102443,2.9400483232 O,0,0.9899923788,-1.1902570577,0.8050850463 O,0,-1.0953152441,2.6817594922,2.6689271425 O,0,0.9947731617,-0.953136877,3.2432468966 O,0,-3.607997482,0.8154462911,5.4050710264 O,0,-5.3484863223,1.3712946865,3.7516116101 O,0,-1.0428843664,0.2657222116,-4.1023239898 O,0,-1.7205029381,-1.8410469747,-2.6785185543 O,0,1.2266374369,-0.0399395769,-1.8707005441 O,0,-0.8866687751,0.7009932278,4.416296367 O,0,-1.0512175797,-2.2116758865,2.1012706001 O,0,-3.4600864229,3.1516744875,4.1454181476 O,0,2.4636716282,-2.2445841477,-3.5001889803 O,0,6.3374495331,-0.4648277446,-5.1461863854 N,0,2.527777049,0.0374502456,-3.8320768834 N,0,4.3756246245,-1.3022554581,-4.3215156615 C,0,0.6480600868,-1.8767739267,-0.4276681291 C,0,1.1883386058,0.2324929583,-3.2583373649 C,0,0.1566359438,-0.9042965447,-1.4825745414 C,0,0.0470074809,-0.60745778,-3.8762654866 C,0,-0.3124100596,-1.620222238,-2.7608892176 C,0,3.0801499657,-1.2479328322,-3.8526484408 C,0,5.2046446196,-0.2418543643,-4.7565321039 C,0,3.2774489401,1.1351083719,-4.2145663921 C,0,4.5452014292,1.0521385707,-4.6693139369 H,0,-1.7604557766,3.2510254513,3.1307223325 H,0,0.5397108337,-0.5126528895,4.0003016473 H,0,-5.7869382274,2.1294156778,3.3289924853 H,0,-2.6507796794,0.599626385,5.4952875676 H,0,-1.8323341607,-0.2182042571,-3.7902943162 H,0,-1.9358580626,-2.6440006513,-3.1768805031 H,0,4.7852012987,-2.229748234,-4.3482500175 H,0,-0.1186263571,-2.6307813364,-0.2266866798 H,0,1.5703507834,-2.3537159399,-0.7642250674 H,0,0.948974681,1.2864191826,-3.429276571 H,0,-0.6785675559,-0.3083365863,-1.0888902888 H,0,0.3586734902,-1.0984631769,-4.8064550336 H,0,0.2306153371,-2.5542975019,-2.909952017 H,0,2.7611933524,2.0848804942,-4.1275555029 H,0,5.0979946263,1.9324515378,-4.9682360622 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.882285 0.000000 3 P 2.762446 5.225624 0.000000 4 O 1.584876 1.697786 4.089658 0.000000 5 O 1.634264 3.745282 1.653819 2.565584 0.000000 6 O 4.015337 1.584863 6.536491 2.533418 4.975765 7 O 1.585171 4.051429 3.250532 2.483046 2.553588 8 O 3.161314 1.589459 5.589446 2.564326 4.400901 9 O 3.273687 5.314588 1.586399 4.604764 2.553061 10 O 4.068547 6.155414 1.590300 5.111212 2.557827 11 O 7.232913 6.384533 8.802570 5.967719 7.330901 12 O 6.497382 5.056117 7.956895 5.143527 6.397532 13 O 5.696546 4.248326 8.037324 4.218626 6.453845 14 O 1.498123 3.153870 3.135479 2.588760 2.556803 15 O 3.527004 1.472887 5.219639 2.613630 3.792097 16 O 3.095053 5.918497 1.487745 4.534463 2.553891 17 O 8.323074 6.156089 10.650101 6.750784 9.006944 18 O 11.363298 9.609965 13.933040 9.968488 12.402536 19 N 7.991823 6.504226 10.322173 6.552369 8.763910 20 N 9.664674 7.723105 12.157251 8.173026 10.565171 21 C 5.044983 2.643645 7.327027 3.477394 5.690125 22 C 6.877706 5.603870 9.048547 5.456002 7.492721 23 C 5.220006 3.529347 7.360885 3.675453 5.720760 24 C 7.300962 5.935983 9.186595 5.862843 7.611959 25 C 6.542852 4.824042 8.418249 5.041633 6.792874 26 C 8.561118 6.648752 10.962399 7.039232 9.352361 27 C 10.299476 8.612222 12.820581 8.891715 11.283221 28 C 8.624556 7.427217 10.973110 7.302450 9.492501 29 C 9.723563 8.403846 12.163407 8.405262 10.687247 30 H 2.125647 4.879310 2.767675 3.323356 2.595300 31 H 2.690290 2.146654 4.913596 2.633810 3.939638 32 H 4.554320 6.776023 2.142220 5.572857 3.086502 33 H 2.815235 4.699291 2.133086 4.131943 2.598357 34 H 7.013871 6.174645 8.384280 5.785838 6.924321 35 H 7.340123 5.745695 8.707533 5.991402 7.171315 36 H 10.202741 8.053224 12.712267 8.684507 11.101259 37 H 5.175100 2.692591 7.182493 3.697934 5.564465 38 H 5.964296 3.424669 8.344933 4.411946 6.722439 39 H 6.890556 6.065564 8.948021 5.614244 7.479671 40 H 4.460793 3.306194 6.417645 3.020885 4.799046 41 H 8.368744 6.849581 10.255262 6.904223 8.673857 42 H 7.215522 5.138586 9.174149 5.668236 7.531283 43 H 8.334220 7.498976 10.568300 7.126482 9.161815 44 H 10.327128 9.206096 12.746657 9.095782 11.331389 6 7 8 9 10 6 O 0.000000 7 O 4.776497 0.000000 8 O 2.449670 4.232113 0.000000 9 O 6.806190 4.157304 5.383945 0.000000 10 O 7.444453 4.580283 6.774833 2.464183 0.000000 11 O 5.507733 7.189564 7.719785 9.862685 9.024677 12 O 4.461592 7.031487 6.574832 8.715734 8.051582 13 O 2.922167 5.779907 5.200014 8.777370 8.765514 14 O 4.487709 2.649579 2.766228 2.897655 4.560584 15 O 2.624868 4.926448 2.659720 5.159040 5.833337 16 O 7.057861 2.827187 6.124472 2.658301 2.625050 17 O 4.671051 8.659864 7.021355 11.204134 11.255799 18 O 8.033628 11.234901 9.958174 14.556100 14.802137 19 N 5.037392 7.898242 7.306954 11.116560 11.014853 20 N 6.144679 9.729843 8.293231 12.760461 12.918266 21 C 1.451862 5.780008 3.801175 7.706032 7.998431 22 C 4.309868 6.807822 6.611640 9.919643 9.652271 23 C 2.451457 5.626913 4.799817 8.035524 7.929779 24 C 4.810813 7.413730 7.190634 10.076057 9.550462 25 C 3.820641 6.971578 6.180888 9.136536 8.759218 26 C 5.105543 8.683775 7.401853 11.605784 11.650195 27 C 7.042325 10.167323 9.067822 13.492173 13.651349 28 C 5.986375 8.300342 8.074054 11.834229 11.744043 29 C 6.901949 9.397919 8.901421 12.962404 12.996111 30 H 5.718264 0.989813 5.027816 3.810265 4.097909 31 H 3.297167 3.827550 0.987036 4.576102 6.187243 32 H 7.957206 4.769916 7.449905 3.283961 0.972417 33 H 6.201363 3.839669 4.557721 0.985385 3.303559 34 H 5.479774 7.118604 7.615994 9.422110 8.471728 35 H 5.150730 7.952591 7.257111 9.402857 8.704748 36 H 6.483904 10.389618 8.580671 13.222945 13.463539 37 H 2.090143 6.128751 4.011806 7.467857 7.693823 38 H 2.037937 6.651941 4.284010 8.655582 9.063045 39 H 4.905652 6.581351 7.038486 9.951558 9.551459 40 H 2.673765 4.820326 4.688630 7.212211 6.932515 41 H 5.647687 8.502088 8.076103 11.120827 10.578841 42 H 4.029735 7.765197 6.403867 9.758572 9.534835 43 H 6.180180 7.837161 8.165692 11.534688 11.329492 44 H 7.743270 9.861278 9.622448 13.588506 13.619090 11 12 13 14 15 11 O 0.000000 12 O 2.631514 0.000000 13 O 3.197546 3.547139 0.000000 14 O 8.531164 7.582456 6.673932 0.000000 15 O 6.679982 4.840629 5.067703 3.724253 0.000000 16 O 9.066247 8.632470 8.267132 3.563943 6.224686 17 O 4.354324 4.283142 3.007648 9.086911 6.613008 18 O 7.489505 8.538967 6.085206 12.041100 10.496167 19 N 3.588142 4.786160 2.354984 8.951781 7.285079 20 N 5.645072 6.336601 4.185219 10.394907 8.457532 21 C 4.577410 3.267674 2.406461 5.697742 3.065165 22 C 2.385744 3.618994 1.414646 7.963991 6.301981 23 C 3.109804 2.414836 1.429216 6.201783 4.001512 24 C 1.414712 2.465853 2.394973 8.446915 6.285742 25 C 2.426896 1.427681 2.378738 7.565038 4.953408 26 C 4.399193 4.977613 2.970332 9.376002 7.310687 27 C 6.302162 7.404946 4.918672 11.051418 9.489229 28 C 4.408368 6.016350 3.328704 9.592712 8.356322 29 C 5.671563 7.182816 4.476353 10.591356 9.370870 30 H 7.857729 7.725159 6.690845 2.986447 5.603918 31 H 8.292347 7.174945 5.929924 1.918475 3.004006 32 H 9.011319 8.269864 8.996286 5.218741 6.540598 33 H 9.737092 8.580991 8.348724 2.070407 4.688429 34 H 0.977128 1.970322 3.615788 8.311879 6.268541 35 H 3.181247 0.969266 4.299839 8.363380 5.369206 36 H 6.344638 6.727799 4.857663 10.843276 8.698300 37 H 4.925906 3.033343 3.350370 5.766099 2.542589 38 H 4.983308 3.841493 2.587661 6.496614 3.886369 39 H 2.337160 4.179808 2.065305 8.078696 6.842835 40 H 3.089183 2.441669 2.076793 5.600815 3.733456 41 H 2.078742 3.066353 3.239211 9.478822 7.137486 42 H 3.316031 2.090251 2.897257 8.094390 5.183902 43 H 4.216750 6.131738 3.458774 9.392521 8.473084 44 H 6.421696 8.122438 5.335959 11.198309 10.245220 16 17 18 19 20 16 O 0.000000 17 O 11.075460 0.000000 18 O 13.978724 4.569792 0.000000 19 N 10.449561 2.306933 4.061129 0.000000 20 N 12.366278 2.284322 2.286946 2.334288 0.000000 21 C 7.941995 3.587773 7.525102 4.334465 5.420965 22 C 9.216565 2.796583 5.528433 1.470141 3.693859 23 C 7.823419 3.345079 7.198447 3.468337 5.100767 24 C 9.527759 2.943108 6.418933 2.563606 4.406577 25 C 8.965263 2.939902 7.158576 3.458610 4.951194 26 C 11.229439 1.223759 3.591169 1.399196 1.378783 27 C 12.877823 3.619704 1.218521 2.845742 1.414554 28 C 10.924755 3.548928 3.576495 1.383170 2.675476 29 C 12.090996 4.070381 2.395986 2.408435 2.385978 30 H 1.981974 9.592391 12.161038 8.786158 10.673317 31 H 5.426484 7.934644 10.829326 8.099455 9.197301 32 H 2.669420 11.569017 15.018640 11.171022 13.175140 33 H 2.998345 10.731530 13.970050 10.683315 12.221176 34 H 8.773893 4.758786 8.285206 4.367800 6.324248 35 H 9.461986 4.429438 8.779213 5.248190 6.553265 36 H 13.003341 2.471624 2.482161 3.240770 1.014254 37 H 7.982321 4.187270 8.400818 5.207855 6.223415 38 H 8.928562 2.880179 6.744977 4.005753 4.650747 39 H 8.960748 3.842827 5.920330 2.052995 4.386258 40 H 6.863418 4.408751 8.106210 4.233827 6.081332 41 H 10.619917 2.729641 6.021850 2.635284 4.051246 42 H 9.795797 2.330417 6.830816 3.583912 4.554253 43 H 10.405982 4.384789 4.508684 2.081769 3.757220 44 H 12.561288 5.151936 2.704600 3.389381 3.376891 21 22 23 24 25 21 C 0.000000 22 C 3.571218 0.000000 23 C 1.516587 2.347346 0.000000 24 C 3.723607 1.545959 2.414516 0.000000 25 C 2.536187 2.435622 1.538389 1.548850 0.000000 26 C 4.247469 2.474635 3.779189 3.100116 3.583295 27 C 6.494189 4.312807 6.053100 5.244974 6.026639 28 C 5.506879 2.468496 4.621950 3.686019 4.753116 29 C 6.462027 3.732453 5.765627 4.859726 5.863445 30 H 6.690098 7.656828 6.498034 8.200774 7.780551 31 H 4.634596 7.325558 5.510178 7.892532 6.904095 32 H 8.459980 9.779863 8.226826 9.666496 9.006492 33 H 7.217777 9.565541 7.670328 9.826552 8.863417 34 H 4.495605 3.100092 3.122867 1.921154 2.309870 35 H 3.850122 4.247523 3.205585 2.927183 1.963862 36 H 5.710647 4.493102 5.602904 5.030415 5.373721 37 H 1.093951 4.370058 2.152620 4.176206 2.735135 38 H 1.091496 3.613171 2.148356 3.880050 2.840681 39 H 4.371040 1.094201 3.035899 2.144788 3.238271 40 H 2.158043 2.912788 1.098963 2.895754 2.156547 41 H 4.456825 2.203737 3.335671 1.097030 2.215158 42 H 2.606728 2.967290 2.182976 2.181206 1.090685 43 H 5.818007 2.580843 4.766007 3.831271 5.004258 44 H 7.411402 4.593367 6.679371 5.758126 6.838593 26 27 28 29 30 26 C 0.000000 27 C 2.518467 0.000000 28 C 2.418429 2.429781 0.000000 29 C 2.846690 1.454954 1.349398 0.000000 30 H 9.614549 11.087002 9.154827 10.268251 0.000000 31 H 8.286332 9.925577 8.814442 9.677539 4.495799 32 H 11.899903 13.849676 11.834570 13.110551 4.184481 33 H 11.119395 12.942781 11.389113 12.462184 3.662480 34 H 5.019634 7.103045 5.302956 6.561967 7.742170 35 H 5.250334 7.697557 6.522042 7.608741 8.635274 36 H 2.028986 2.072281 3.689641 3.306276 11.349869 37 H 5.029119 7.386724 6.451235 7.419712 6.968748 38 H 3.611178 5.797117 5.195280 5.974889 7.594604 39 H 3.338277 4.712532 2.461984 3.811224 7.364392 40 H 4.759113 6.933124 5.244373 6.477506 5.625360 41 H 2.887650 4.921352 3.722690 4.708600 9.295566 42 H 3.273395 5.787765 4.959529 5.892146 8.611381 43 H 3.359308 3.432166 1.084508 2.131371 8.630632 44 H 3.928241 2.187190 2.125597 1.081613 10.694396 31 32 33 34 35 31 H 0.000000 32 H 6.888953 0.000000 33 H 3.694777 4.107138 0.000000 34 H 8.149030 8.475521 9.357389 0.000000 35 H 7.885622 8.941068 9.286481 2.504293 0.000000 36 H 9.522128 13.773616 12.656793 6.938977 6.834936 37 H 4.773605 8.211704 7.041898 4.632129 3.464989 38 H 5.210801 9.538480 8.106890 5.029490 4.265990 39 H 7.655246 9.579007 9.647682 3.182751 4.882025 40 H 5.236967 7.180235 6.932923 2.938858 3.375768 41 H 8.828075 10.694543 10.865828 2.570594 3.210775 42 H 7.212174 9.852540 9.428559 3.238533 2.184698 43 H 8.817269 11.343397 11.139773 5.149606 6.732636 44 H 10.353316 13.688117 13.088363 7.351348 8.580673 36 37 38 39 40 36 H 0.000000 37 H 6.418383 0.000000 38 H 4.816209 1.793978 0.000000 39 H 5.284371 5.171152 4.554030 0.000000 40 H 6.645902 2.539819 3.057224 3.266427 0.000000 41 H 4.591721 4.852844 4.402663 2.816512 3.939601 42 H 4.787305 2.706978 2.537571 3.941680 3.031043 43 H 4.770884 6.763698 5.694843 2.099826 5.176189 44 H 4.219731 8.397531 6.963420 4.472149 7.310207 41 42 43 44 41 H 0.000000 42 H 2.394280 0.000000 43 H 4.045576 5.422947 0.000000 44 H 5.627947 6.932448 2.488095 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.412281 -0.731048 0.633066 2 15 0 -1.409790 -1.285023 -1.364609 3 15 0 -5.808054 0.642786 0.695965 4 8 0 -1.944888 -0.541730 0.064958 5 8 0 -4.229645 0.617180 0.202930 6 8 0 0.153662 -1.337370 -1.110309 7 8 0 -3.210589 -0.604695 2.200269 8 8 0 -1.806699 -2.806201 -1.130384 9 8 0 -6.532876 -0.368985 -0.287709 10 8 0 -6.352264 2.044174 0.177310 11 8 0 2.573368 3.328229 0.536606 12 8 0 1.411006 2.890158 -1.783281 13 8 0 2.206511 0.158220 0.334709 14 8 0 -4.126167 -1.935455 0.100016 15 8 0 -1.899291 -0.557810 -2.548225 16 8 0 -5.852119 0.402260 2.163478 17 8 0 4.599498 0.046019 -1.483798 18 8 0 7.880941 -1.935207 1.004149 19 7 0 4.508447 0.318560 0.805169 20 7 0 6.215194 -0.923008 -0.192039 21 6 0 1.041284 -0.355640 -1.707165 22 6 0 3.231467 1.044240 0.741719 23 6 0 1.416388 0.725817 -0.712285 24 6 0 3.188351 2.279508 -0.186852 25 6 0 2.269887 1.834463 -1.351883 26 6 0 5.070966 -0.176195 -0.376582 27 6 0 6.866393 -1.260442 1.017524 28 6 0 5.064980 0.014257 2.034328 29 6 0 6.186602 -0.720648 2.185170 30 1 0 -4.065061 -0.326235 2.615080 31 1 0 -2.747864 -2.880310 -0.842362 32 1 0 -6.407765 2.688887 0.903160 33 1 0 -6.001666 -1.194866 -0.369682 34 1 0 1.943845 3.739685 -0.087240 35 1 0 1.814226 3.320095 -2.552726 36 1 0 6.636965 -1.281533 -1.041910 37 1 0 0.559004 0.090587 -2.581817 38 1 0 1.933089 -0.909131 -2.006656 39 1 0 3.044469 1.394266 1.761419 40 1 0 0.510602 1.181949 -0.288944 41 1 0 4.189986 2.569643 -0.527471 42 1 0 2.868072 1.443824 -2.176000 43 1 0 4.528851 0.422101 2.884262 44 1 0 6.598150 -0.931004 3.163058 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2926411 0.0526380 0.0513904 366 basis functions, 579 primitive gaussians, 366 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3707.1824772092 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) SCF Done: E(RPBE+HF-PBE) = -2598.70496054 A.U. after 12 cycles Convg = 0.9594D-08 -V/T = 2.0092 S**2 = 0.0000 NROrb= 366 NOA= 124 NOB= 124 NVA= 242 NVB= 242 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 = 441.0567 Anisotropy = 148.1151 XX= 412.7578 YX= 64.1279 ZX= 13.1967 XY= 71.6514 YY= 475.5094 ZY= 41.3176 XZ= 27.0538 YZ= 43.9255 ZZ= 434.9029 Eigenvalues: 368.6465 414.7235 539.8001 2 P Isotropic = 437.0228 Anisotropy = 256.0510 XX= 409.4036 YX= -34.4702 ZX= 82.8369 XY= -39.4419 YY= 420.4546 ZY= -117.4769 XZ= 80.8552 YZ= -110.6923 ZZ= 481.2101 Eigenvalues: 324.8265 378.5184 607.7234 3 P Isotropic = 432.3475 Anisotropy = 181.0327 XX= 346.6129 YX= 4.8192 ZX= 8.0784 XY= 7.2219 YY= 402.7064 ZY= -25.4903 XZ= 8.9825 YZ= -29.5893 ZZ= 547.7232 Eigenvalues: 345.2925 398.7140 553.0360 4 O Isotropic = 193.7922 Anisotropy = 78.4052 XX= 205.9175 YX= -3.8439 ZX= -40.1690 XY= 2.3469 YY= 166.5738 ZY= 13.4120 XZ= -34.8439 YZ= 11.2452 ZZ= 208.8853 Eigenvalues: 159.4113 175.9030 246.0624 5 O Isotropic = 175.7042 Anisotropy = 55.8323 XX= 196.2946 YX= -22.7297 ZX= -9.1593 XY= -23.7705 YY= 175.6099 ZY= -8.1417 XZ= -20.7327 YZ= -4.4492 ZZ= 155.2082 Eigenvalues: 143.4358 170.7512 212.9257 6 O Isotropic = 263.4776 Anisotropy = 94.0331 XX= 311.5996 YX= -6.7579 ZX= 19.2404 XY= -35.1131 YY= 231.3026 ZY= 29.3305 XZ= 46.4524 YZ= 30.6703 ZZ= 247.5306 Eigenvalues: 196.4621 267.8043 326.1664 7 O Isotropic = 245.8518 Anisotropy = 84.1089 XX= 215.2111 YX= 2.6714 ZX= 23.2913 XY= -13.1441 YY= 225.5327 ZY= 6.9959 XZ= 17.7440 YZ= 4.3423 ZZ= 296.8117 Eigenvalues: 207.9797 227.6513 301.9244 8 O Isotropic = 250.4598 Anisotropy = 90.7462 XX= 209.3314 YX= 11.4888 ZX= -0.4644 XY= 27.4900 YY= 306.5191 ZY= -6.5311 XZ= -21.1745 YZ= -3.7463 ZZ= 235.5290 Eigenvalues: 202.6923 237.7299 310.9573 9 O Isotropic = 251.7357 Anisotropy = 83.2071 XX= 254.5321 YX= 28.1537 ZX= 23.6751 XY= 29.6708 YY= 242.9590 ZY= 25.9443 XZ= 15.4446 YZ= 42.9814 ZZ= 257.7159 Eigenvalues: 211.4026 236.5973 307.2071 10 O Isotropic = 260.7592 Anisotropy = 98.5257 XX= 242.3046 YX= -26.6945 ZX= 6.0702 XY= -19.5388 YY= 296.8834 ZY= -26.9584 XZ= 15.5244 YZ= -54.3404 ZZ= 243.0897 Eigenvalues: 221.1033 234.7313 326.4431 11 O Isotropic = 319.2412 Anisotropy = 67.5648 XX= 298.5255 YX= -18.0038 ZX= -1.7555 XY= -3.3436 YY= 308.2368 ZY= -30.0492 XZ= 21.8939 YZ= -17.2744 ZZ= 350.9614 Eigenvalues: 291.0862 302.3530 364.2844 12 O Isotropic = 328.2007 Anisotropy = 77.2833 XX= 309.6359 YX= 27.2987 ZX= -42.6738 XY= -8.6321 YY= 336.6492 ZY= -28.1909 XZ= -20.0328 YZ= -31.1441 ZZ= 338.3170 Eigenvalues: 287.6551 317.2240 379.7229 13 O Isotropic = 268.6554 Anisotropy = 78.8309 XX= 275.3932 YX= 18.9104 ZX= 43.1967 XY= 27.6752 YY= 308.6987 ZY= -37.4679 XZ= 25.9858 YZ= -11.6975 ZZ= 221.8742 Eigenvalues: 195.5740 289.1828 321.2093 14 O Isotropic = 206.7650 Anisotropy = 67.9054 XX= 205.5874 YX= 23.6143 ZX= 5.9230 XY= 23.9903 YY= 231.8152 ZY= 18.4955 XZ= -3.4197 YZ= 27.3146 ZZ= 182.8925 Eigenvalues: 171.6758 196.5840 252.0353 15 O Isotropic = 188.4122 Anisotropy = 63.3149 XX= 161.2662 YX= -19.1453 ZX= 0.1526 XY= -22.9964 YY= 176.0713 ZY= -9.6359 XZ= 11.8444 YZ= -7.3234 ZZ= 227.8991 Eigenvalues: 146.3354 188.2790 230.6221 16 O Isotropic = 194.2795 Anisotropy = 77.8318 XX= 173.3687 YX= -5.3627 ZX= -22.2385 XY= -10.5327 YY= 169.9023 ZY= -0.6316 XZ= -21.3566 YZ= -8.8234 ZZ= 239.5675 Eigenvalues: 159.2445 177.4267 246.1674 17 O Isotropic = 39.8587 Anisotropy = 423.1963 XX= 41.6891 YX= 178.9874 ZX= -82.4389 XY= 172.4656 YY= 205.4846 ZY= -10.8534 XZ= -46.2628 YZ= -13.4545 ZZ= -127.5976 Eigenvalues: -157.8516 -44.5619 321.9896 18 O Isotropic = -70.5984 Anisotropy = 611.4433 XX= -171.0655 YX= 336.2268 ZX= -20.4906 XY= 330.8813 YY= 114.9846 ZY= -25.5020 XZ= -52.1918 YZ= -4.4260 ZZ= -155.7143 Eigenvalues: -393.0369 -155.7888 337.0304 19 N Isotropic = 135.4252 Anisotropy = 105.6345 XX= 126.2549 YX= 53.0028 ZX= -3.2095 XY= 54.9934 YY= 169.2113 ZY= 7.2801 XZ= -28.4330 YZ= 15.2802 ZZ= 110.8095 Eigenvalues: 78.0876 122.3398 205.8482 20 N Isotropic = 127.6965 Anisotropy = 53.3039 XX= 134.8427 YX= 23.1160 ZX= 37.8725 XY= 20.7997 YY= 146.1595 ZY= -29.7602 XZ= 31.1648 YZ= -26.2589 ZZ= 102.0872 Eigenvalues: 64.8174 155.0396 163.2324 21 C Isotropic = 141.3767 Anisotropy = 59.4378 XX= 142.4088 YX= 29.9455 ZX= -12.3541 XY= 35.3918 YY= 148.8912 ZY= -2.0888 XZ= -17.2603 YZ= -0.3659 ZZ= 132.8301 Eigenvalues: 108.3099 134.8183 181.0019 22 C Isotropic = 111.9938 Anisotropy = 21.4621 XX= 115.2744 YX= 9.5288 ZX= 10.0811 XY= 6.0770 YY= 120.3410 ZY= -4.1001 XZ= 6.4832 YZ= -1.7325 ZZ= 100.3659 Eigenvalues: 95.2342 114.4453 126.3018 23 C Isotropic = 128.7796 Anisotropy = 48.5421 XX= 129.9904 YX= 11.8273 ZX= 23.0718 XY= -6.2300 YY= 124.4550 ZY= -29.6276 XZ= 18.2173 YZ= -21.7111 ZZ= 131.8933 Eigenvalues: 94.6425 130.5552 161.1410 24 C Isotropic = 138.5612 Anisotropy = 24.1264 XX= 128.9381 YX= -5.6160 ZX= -1.9536 XY= -1.2501 YY= 154.1303 ZY= 3.8532 XZ= 1.7769 YZ= -1.6419 ZZ= 132.6150 Eigenvalues: 128.4778 132.5602 154.6454 25 C Isotropic = 138.6106 Anisotropy = 44.1605 XX= 137.4722 YX= -3.8128 ZX= 21.3472 XY= -4.2912 YY= 154.9047 ZY= -13.6534 XZ= 24.2299 YZ= -17.6264 ZZ= 123.4548 Eigenvalues: 104.4343 143.3465 168.0509 26 C Isotropic = 73.6849 Anisotropy = 70.3958 XX= 53.4573 YX= 48.3477 ZX= 30.5190 XY= 46.3020 YY= 86.6383 ZY= -25.5817 XZ= 37.7489 YZ= -30.0137 ZZ= 80.9592 Eigenvalues: -3.0772 103.5165 120.6155 27 C Isotropic = 65.5848 Anisotropy = 86.4514 XX= 102.3436 YX= 11.8606 ZX= -29.1783 XY= 12.9622 YY= 114.9827 ZY= 7.6804 XZ= -14.9466 YZ= -1.7710 ZZ= -20.5720 Eigenvalues: -24.5954 98.1306 123.2191 28 C Isotropic = 78.0417 Anisotropy = 111.5675 XX= 108.5988 YX= 30.6990 ZX= 23.2618 XY= 32.0383 YY= 129.6434 ZY= -21.7490 XZ= 13.7318 YZ= -18.5722 ZZ= -4.1170 Eigenvalues: -11.6521 93.3572 152.4201 29 C Isotropic = 113.3200 Anisotropy = 93.3167 XX= 134.0105 YX= 26.8505 ZX= -16.5912 XY= 27.0065 YY= 157.6143 ZY= 3.8375 XZ= -12.8546 YZ= 0.4047 ZZ= 48.3354 Eigenvalues: 45.4684 118.9606 175.5312 30 H Isotropic = 25.4054 Anisotropy = 19.8969 XX= 32.4370 YX= -7.0213 ZX= -6.0296 XY= -6.9809 YY= 16.1000 ZY= 2.2989 XZ= -5.7944 YZ= 2.2155 ZZ= 27.6792 Eigenvalues: 13.5099 24.0362 38.6700 31 H Isotropic = 25.7675 Anisotropy = 20.4402 XX= 35.3713 YX= 3.0326 ZX= -8.7333 XY= 2.6986 YY= 23.5093 ZY= 2.0279 XZ= -9.0072 YZ= 1.7578 ZZ= 18.4218 Eigenvalues: 13.7720 24.1361 39.3943 32 H Isotropic = 28.3055 Anisotropy = 18.4797 XX= 22.8643 YX= -4.0301 ZX= -1.1254 XY= -3.7677 YY= 35.6695 ZY= 7.1613 XZ= -1.1887 YZ= 7.5735 ZZ= 26.3827 Eigenvalues: 21.2792 23.0119 40.6253 33 H Isotropic = 26.2576 Anisotropy = 17.5244 XX= 28.1727 YX= -6.8659 ZX= 1.5890 XY= -6.5233 YY= 32.5161 ZY= 5.0120 XZ= 1.6044 YZ= 5.2725 ZZ= 18.0840 Eigenvalues: 15.2913 25.5409 37.9405 34 H Isotropic = 29.4099 Anisotropy = 17.5844 XX= 27.0507 YX= -6.3462 ZX= 8.8241 XY= -8.2309 YY= 30.8262 ZY= 0.2931 XZ= 9.4058 YZ= -2.1516 ZZ= 30.3527 Eigenvalues: 17.3654 29.7314 41.1328 35 H Isotropic = 31.9143 Anisotropy = 23.0853 XX= 25.9955 YX= 2.4436 ZX= -5.3447 XY= 1.2226 YY= 31.6454 ZY= -11.0590 XZ= -3.0766 YZ= -10.9984 ZZ= 38.1021 Eigenvalues: 22.8868 25.5517 47.3045 36 H Isotropic = 25.8984 Anisotropy = 8.4713 XX= 25.7421 YX= -2.5893 ZX= -2.2764 XY= -2.7762 YY= 23.2927 ZY= 2.2231 XZ= -2.8463 YZ= 2.4258 ZZ= 28.6605 Eigenvalues: 21.5057 24.6435 31.5460 37 H Isotropic = 27.3365 Anisotropy = 6.4279 XX= 28.2196 YX= 5.2517 ZX= 0.4843 XY= 3.8673 YY= 25.4054 ZY= -2.5152 XZ= 1.6486 YZ= -1.4523 ZZ= 28.3845 Eigenvalues: 21.3348 29.0529 31.6218 38 H Isotropic = 27.3265 Anisotropy = 8.2361 XX= 31.6790 YX= -0.2072 ZX= -2.4383 XY= 2.3320 YY= 26.1665 ZY= 2.4617 XZ= -3.8484 YZ= 3.1653 ZZ= 24.1339 Eigenvalues: 21.1818 27.9804 32.8172 39 H Isotropic = 27.0276 Anisotropy = 6.4607 XX= 25.9008 YX= -1.2336 ZX= 1.8466 XY= -1.6923 YY= 24.7594 ZY= 1.9885 XZ= 1.8574 YZ= 1.6439 ZZ= 30.4227 Eigenvalues: 22.8927 26.8554 31.3348 40 H Isotropic = 27.6351 Anisotropy = 8.3930 XX= 33.0717 YX= 1.1330 ZX= -0.6412 XY= 0.9589 YY= 26.1683 ZY= 1.3131 XZ= 0.1165 YZ= -0.3447 ZZ= 23.6652 Eigenvalues: 23.5527 26.1220 33.2304 41 H Isotropic = 28.1331 Anisotropy = 7.3518 XX= 32.1675 YX= 1.5861 ZX= -2.4851 XY= -0.8314 YY= 28.3103 ZY= -0.7312 XZ= -2.8988 YZ= -0.6282 ZZ= 23.9213 Eigenvalues: 23.0636 28.3013 33.0343 42 H Isotropic = 27.2990 Anisotropy = 5.3168 XX= 27.7204 YX= -2.8290 ZX= -3.2448 XY= -2.6119 YY= 26.0578 ZY= 0.6619 XZ= -1.1330 YZ= -1.0832 ZZ= 28.1189 Eigenvalues: 23.5246 27.5290 30.8435 43 H Isotropic = 24.8083 Anisotropy = 6.4761 XX= 25.1860 YX= -2.1452 ZX= 2.0528 XY= -2.0681 YY= 22.4936 ZY= -0.8790 XZ= 2.7265 YZ= -1.0935 ZZ= 26.7453 Eigenvalues: 21.3203 23.9789 29.1257 44 H Isotropic = 26.2940 Anisotropy = 4.2246 XX= 26.7098 YX= -1.7723 ZX= 1.0448 XY= -1.6774 YY= 24.5749 ZY= -0.3123 XZ= 1.7073 YZ= -0.8005 ZZ= 27.5975 Eigenvalues: 23.6042 26.1675 29.1104 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.98374 -76.97273 -76.95131 -19.20060 -19.19704 Alpha occ. eigenvalues -- -19.19400 -19.18051 -19.17823 -19.17371 -19.15943 Alpha occ. eigenvalues -- -19.15690 -19.14730 -19.13051 -19.11933 -19.11785 Alpha occ. eigenvalues -- -19.11482 -19.10197 -19.09149 -14.41096 -14.38459 Alpha occ. eigenvalues -- -10.34511 -10.30284 -10.29467 -10.26662 -10.25668 Alpha occ. eigenvalues -- -10.25579 -10.25113 -10.24840 -10.20168 -6.77463 Alpha occ. eigenvalues -- -6.76537 -6.74300 -4.90834 -4.90692 -4.90585 Alpha occ. eigenvalues -- -4.89870 -4.89747 -4.89651 -4.87637 -4.87510 Alpha occ. eigenvalues -- -4.87414 -1.18544 -1.15627 -1.13769 -1.13192 Alpha occ. eigenvalues -- -1.11559 -1.10067 -1.09590 -1.09334 -1.09001 Alpha occ. eigenvalues -- -1.08706 -1.07577 -1.05408 -1.04256 -1.02996 Alpha occ. eigenvalues -- -1.02787 -1.00798 -0.96997 -0.84574 -0.82877 Alpha occ. eigenvalues -- -0.80151 -0.75161 -0.72674 -0.71664 -0.69227 Alpha occ. eigenvalues -- -0.68054 -0.65146 -0.64681 -0.62212 -0.61163 Alpha occ. eigenvalues -- -0.61000 -0.58754 -0.58198 -0.57205 -0.56763 Alpha occ. eigenvalues -- -0.54951 -0.54652 -0.53449 -0.53155 -0.51936 Alpha occ. eigenvalues -- -0.51529 -0.51222 -0.50518 -0.49636 -0.48526 Alpha occ. eigenvalues -- -0.48334 -0.47852 -0.47000 -0.46516 -0.46404 Alpha occ. eigenvalues -- -0.45890 -0.44888 -0.43729 -0.43110 -0.42816 Alpha occ. eigenvalues -- -0.42583 -0.42310 -0.42268 -0.41363 -0.40671 Alpha occ. eigenvalues -- -0.39635 -0.39132 -0.38771 -0.38536 -0.38283 Alpha occ. eigenvalues -- -0.38158 -0.37438 -0.36282 -0.35895 -0.35409 Alpha occ. eigenvalues -- -0.35237 -0.34746 -0.34313 -0.34128 -0.33126 Alpha occ. eigenvalues -- -0.31821 -0.31509 -0.31197 -0.30640 -0.29778 Alpha occ. eigenvalues -- -0.28748 -0.28012 -0.27370 -0.25862 Alpha virt. eigenvalues -- -0.03372 0.01159 0.02274 0.05737 0.06250 Alpha virt. eigenvalues -- 0.07222 0.07761 0.08776 0.09411 0.10972 Alpha virt. eigenvalues -- 0.11359 0.11736 0.12260 0.12492 0.13179 Alpha virt. eigenvalues -- 0.13321 0.13505 0.14340 0.14745 0.15182 Alpha virt. eigenvalues -- 0.15743 0.16301 0.16625 0.17895 0.18198 Alpha virt. eigenvalues -- 0.18635 0.19433 0.20299 0.20883 0.21339 Alpha virt. eigenvalues -- 0.21764 0.22663 0.23345 0.23764 0.24674 Alpha virt. eigenvalues -- 0.25344 0.25927 0.26938 0.28825 0.29717 Alpha virt. eigenvalues -- 0.30772 0.31740 0.34903 0.35450 0.37614 Alpha virt. eigenvalues -- 0.39515 0.41781 0.42953 0.43482 0.45038 Alpha virt. eigenvalues -- 0.45731 0.47582 0.48760 0.49369 0.51461 Alpha virt. eigenvalues -- 0.52729 0.52918 0.54227 0.55870 0.57583 Alpha virt. eigenvalues -- 0.61735 0.62243 0.64830 0.65276 0.65899 Alpha virt. eigenvalues -- 0.66434 0.66807 0.69694 0.70077 0.70702 Alpha virt. eigenvalues -- 0.72468 0.72831 0.74391 0.75348 0.76422 Alpha virt. eigenvalues -- 0.77381 0.77853 0.78275 0.78833 0.79433 Alpha virt. eigenvalues -- 0.81124 0.82786 0.83407 0.85010 0.86772 Alpha virt. eigenvalues -- 0.88113 0.89066 0.89310 0.90520 0.90806 Alpha virt. eigenvalues -- 0.91999 0.92882 0.94628 0.96910 0.97768 Alpha virt. eigenvalues -- 0.98010 0.98948 0.99645 1.00365 1.01806 Alpha virt. eigenvalues -- 1.02752 1.02929 1.03975 1.04853 1.05243 Alpha virt. eigenvalues -- 1.06170 1.07699 1.08358 1.08884 1.09844 Alpha virt. eigenvalues -- 1.11200 1.11547 1.12031 1.14309 1.15802 Alpha virt. eigenvalues -- 1.18715 1.22291 1.22900 1.26668 1.32415 Alpha virt. eigenvalues -- 1.38096 1.41701 1.42655 1.43515 1.45129 Alpha virt. eigenvalues -- 1.45775 1.47021 1.47895 1.48546 1.49823 Alpha virt. eigenvalues -- 1.50536 1.51181 1.52371 1.53465 1.54703 Alpha virt. eigenvalues -- 1.55631 1.56611 1.57510 1.57682 1.58085 Alpha virt. eigenvalues -- 1.58556 1.59464 1.59869 1.60183 1.60905 Alpha virt. eigenvalues -- 1.61320 1.62729 1.63080 1.64596 1.64824 Alpha virt. eigenvalues -- 1.65431 1.66223 1.67623 1.69675 1.70416 Alpha virt. eigenvalues -- 1.70773 1.71959 1.72094 1.72250 1.73222 Alpha virt. eigenvalues -- 1.74386 1.75865 1.77708 1.78236 1.80406 Alpha virt. eigenvalues -- 1.80844 1.83942 1.86225 1.90276 1.92449 Alpha virt. eigenvalues -- 1.94029 1.96989 1.98693 2.01157 2.02565 Alpha virt. eigenvalues -- 2.02852 2.04155 2.06806 2.07457 2.07806 Alpha virt. eigenvalues -- 2.08195 2.09578 2.10056 2.11928 2.13463 Alpha virt. eigenvalues -- 2.14945 2.17890 2.18122 2.19316 2.20795 Alpha virt. eigenvalues -- 2.22796 2.24076 2.25743 2.26444 2.28097 Alpha virt. eigenvalues -- 2.30624 2.32206 2.37380 2.39827 2.42657 Alpha virt. eigenvalues -- 2.43688 2.45077 2.47248 2.49880 2.53330 Alpha virt. eigenvalues -- 2.59815 2.61622 2.62807 2.63205 2.64694 Alpha virt. eigenvalues -- 2.66223 2.70336 2.70953 2.72085 2.73572 Alpha virt. eigenvalues -- 2.75153 2.75796 2.77113 2.79445 2.80735 Alpha virt. eigenvalues -- 2.81397 2.81621 2.84215 2.86031 2.88006 Alpha virt. eigenvalues -- 2.89781 3.01840 3.03923 3.05255 3.07707 Alpha virt. eigenvalues -- 3.13004 3.18198 3.21732 3.25847 3.27146 Alpha virt. eigenvalues -- 3.29946 3.36866 3.38424 3.42054 3.46418 Alpha virt. eigenvalues -- 3.50590 3.61166 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 1.252762 2 P 1.235041 3 P 1.204950 4 O -0.608954 5 O -0.605395 6 O -0.540954 7 O -0.486050 8 O -0.506162 9 O -0.488509 10 O -0.466575 11 O -0.487150 12 O -0.466213 13 O -0.511450 14 O -0.568386 15 O -0.475525 16 O -0.530132 17 O -0.530206 18 O -0.499621 19 N -0.838104 20 N -0.762443 21 C -0.040552 22 C 0.341725 23 C 0.068016 24 C 0.036396 25 C -0.009551 26 C 1.000424 27 C 0.679406 28 C 0.240180 29 C -0.281303 30 H 0.313774 31 H 0.306693 32 H 0.314145 33 H 0.311524 34 H 0.261825 35 H 0.275680 36 H 0.290824 37 H 0.183149 38 H 0.211486 39 H 0.204062 40 H 0.206116 41 H 0.168517 42 H 0.204898 43 H 0.207391 44 H 0.184253 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 1.252762 2 P 1.235041 3 P 1.204950 4 O -0.608954 5 O -0.605395 6 O -0.540954 7 O -0.172276 8 O -0.199469 9 O -0.176985 10 O -0.152430 11 O -0.225325 12 O -0.190533 13 O -0.511450 14 O -0.568386 15 O -0.475525 16 O -0.530132 17 O -0.530206 18 O -0.499621 19 N -0.838104 20 N -0.471619 21 C 0.354083 22 C 0.545786 23 C 0.274132 24 C 0.204913 25 C 0.195346 26 C 1.000424 27 C 0.679406 28 C 0.447571 29 C -0.097051 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 19871.0480 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0101 Y= 5.2930 Z= 0.5046 Tot= 5.4121 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C9H15N2O15P3\MILO\24-Dec-2006\0 \\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\UTP_3375\\0,1\P,0 ,-1.3429775654,1.1677271552,3.067847753\P,0,-0.0121705784,-1.170006228 1,2.0327049974\P,0,-3.8391852068,1.7133046103,4.1178006004\O,0,-0.7094 041753,0.3677953715,1.8551957014\O,0,-2.958514347,0.9567102443,2.94004 83232\O,0,0.9899923788,-1.1902570577,0.8050850463\O,0,-1.0953152441,2. 6817594922,2.6689271425\O,0,0.9947731617,-0.953136877,3.2432468966\O,0 ,-3.607997482,0.8154462911,5.4050710264\O,0,-5.3484863223,1.3712946865 ,3.7516116101\O,0,-1.0428843664,0.2657222116,-4.1023239898\O,0,-1.7205 029381,-1.8410469747,-2.6785185543\O,0,1.2266374369,-0.0399395769,-1.8 707005441\O,0,-0.8866687751,0.7009932278,4.416296367\O,0,-1.0512175797 ,-2.2116758865,2.1012706001\O,0,-3.4600864229,3.1516744875,4.145418147 6\O,0,2.4636716282,-2.2445841477,-3.5001889803\O,0,6.3374495331,-0.464 8277446,-5.1461863854\N,0,2.527777049,0.0374502456,-3.8320768834\N,0,4 .3756246245,-1.3022554581,-4.3215156615\C,0,0.6480600868,-1.8767739267 ,-0.4276681291\C,0,1.1883386058,0.2324929583,-3.2583373649\C,0,0.15663 59438,-0.9042965447,-1.4825745414\C,0,0.0470074809,-0.60745778,-3.8762 654866\C,0,-0.3124100596,-1.620222238,-2.7608892176\C,0,3.0801499657,- 1.2479328322,-3.8526484408\C,0,5.2046446196,-0.2418543643,-4.756532103 9\C,0,3.2774489401,1.1351083719,-4.2145663921\C,0,4.5452014292,1.05213 85707,-4.6693139369\H,0,-1.7604557766,3.2510254513,3.1307223325\H,0,0. 5397108337,-0.5126528895,4.0003016473\H,0,-5.7869382274,2.1294156778,3 .3289924853\H,0,-2.6507796794,0.599626385,5.4952875676\H,0,-1.83233416 07,-0.2182042571,-3.7902943162\H,0,-1.9358580626,-2.6440006513,-3.1768 805031\H,0,4.7852012987,-2.229748234,-4.3482500175\H,0,-0.1186263571,- 2.6307813364,-0.2266866798\H,0,1.5703507834,-2.3537159399,-0.764225067 4\H,0,0.948974681,1.2864191826,-3.429276571\H,0,-0.6785675559,-0.30833 65863,-1.0888902888\H,0,0.3586734902,-1.0984631769,-4.8064550336\H,0,0 .2306153371,-2.5542975019,-2.909952017\H,0,2.7611933524,2.0848804942,- 4.1275555029\H,0,5.0979946263,1.9324515378,-4.9682360622\\Version=IA64 L-G03RevC.02\State=1-A\HF=-2598.7049605\RMSD=9.594e-09\Dipole=-1.85833 83,0.3748949,-0.9694453\PG=C01 [X(C9H15N2O15P3)]\\@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 2 minutes 43.6 seconds. File lengths (MBytes): RWF= 88 Int= 0 D2E= 0 Chk= 58 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 24 08:17:46 2006.