Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-14350.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 14351. 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 9-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ------------------------------------- alpha_D_glucose_1_6_bisphosphate_3929 ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.4141 -0.6424 1.0542 C 1.9628 -0.679 1.1785 C 2.6272 0.0605 -0.0214 C 2.0121 1.4734 -0.2535 C 0.452 1.4519 -0.2602 C -0.2014 0.9781 -1.5872 O -0.2085 -1.1821 2.1155 O 2.3863 -0.0879 2.4058 O 2.5295 -0.7321 -1.2042 O 2.4736 2.343 0.7817 O -0.0212 0.7249 0.8887 O -1.5223 0.7723 -1.4644 P -2.4272 0.1659 -2.4358 O -3.7904 0.1882 -1.9697 O -2.0655 -1.2105 -2.6655 O -2.3425 0.8681 -3.6923 P -1.6439 -1.3704 2.3198 O -1.8993 -2.0912 3.5404 O -2.2271 -2.0918 1.215 O -2.3171 -0.1009 2.4195 H 0.1495 -1.238 0.1726 H 2.3045 -1.7177 1.2024 H 3.7014 0.1584 0.1587 H 2.3872 1.8948 -1.1903 H 0.0944 2.4741 -0.1036 H -0.0111 1.7369 -2.3529 H 0.2838 0.0585 -1.9205 H 3.3659 -0.1381 2.3895 H 2.9005 -1.6091 -0.9772 H 2.0959 3.2242 0.5781 H -4.0434 -0.3338 -1.3068 H -2.5932 0.4799 -4.4395 H -1.7271 -1.7174 4.3184 H -3.0992 -2.1107 1.1063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5541 estimate D2E/DX2 ! ! R2 R(1,7) 1.3436 estimate D2E/DX2 ! ! R3 R(1,11) 1.4444 estimate D2E/DX2 ! ! R4 R(1,21) 1.0963 estimate D2E/DX2 ! ! R5 R(2,3) 1.5582 estimate D2E/DX2 ! ! R6 R(2,8) 1.4265 estimate D2E/DX2 ! ! R7 R(2,22) 1.0937 estimate D2E/DX2 ! ! R8 R(3,4) 1.5584 estimate D2E/DX2 ! ! R9 R(3,9) 1.4272 estimate D2E/DX2 ! ! R10 R(3,23) 1.0936 estimate D2E/DX2 ! ! R11 R(4,5) 1.5603 estimate D2E/DX2 ! ! R12 R(4,10) 1.4286 estimate D2E/DX2 ! ! R13 R(4,24) 1.0936 estimate D2E/DX2 ! ! R14 R(5,6) 1.5532 estimate D2E/DX2 ! ! R15 R(5,11) 1.4396 estimate D2E/DX2 ! ! R16 R(5,25) 1.0942 estimate D2E/DX2 ! ! R17 R(6,12) 1.3425 estimate D2E/DX2 ! ! R18 R(6,26) 1.0947 estimate D2E/DX2 ! ! R19 R(6,27) 1.0919 estimate D2E/DX2 ! ! R20 R(7,17) 1.462 estimate D2E/DX2 ! ! R21 R(8,28) 0.981 estimate D2E/DX2 ! ! R22 R(9,29) 0.9789 estimate D2E/DX2 ! ! R23 R(10,30) 0.9801 estimate D2E/DX2 ! ! R24 R(12,13) 1.4595 estimate D2E/DX2 ! ! R25 R(13,14) 1.4409 estimate D2E/DX2 ! ! R26 R(13,15) 1.4415 estimate D2E/DX2 ! ! R27 R(13,16) 1.4419 estimate D2E/DX2 ! ! R28 R(14,31) 0.8809 estimate D2E/DX2 ! ! R29 R(16,32) 0.8786 estimate D2E/DX2 ! ! R30 R(17,18) 1.4404 estimate D2E/DX2 ! ! R31 R(17,19) 1.4426 estimate D2E/DX2 ! ! R32 R(17,20) 1.4404 estimate D2E/DX2 ! ! R33 R(18,33) 0.8801 estimate D2E/DX2 ! ! R34 R(19,34) 0.8791 estimate D2E/DX2 ! ! A1 A(2,1,7) 112.9005 estimate D2E/DX2 ! ! A2 A(2,1,11) 109.3763 estimate D2E/DX2 ! ! A3 A(2,1,21) 106.9794 estimate D2E/DX2 ! ! A4 A(7,1,11) 109.3349 estimate D2E/DX2 ! ! A5 A(7,1,21) 107.7654 estimate D2E/DX2 ! ! A6 A(11,1,21) 110.4495 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.6179 estimate D2E/DX2 ! ! A8 A(1,2,8) 110.7868 estimate D2E/DX2 ! ! A9 A(1,2,22) 109.5996 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.8323 estimate D2E/DX2 ! ! A11 A(3,2,22) 109.5313 estimate D2E/DX2 ! ! A12 A(8,2,22) 106.3775 estimate D2E/DX2 ! ! A13 A(2,3,4) 112.1277 estimate D2E/DX2 ! ! A14 A(2,3,9) 110.2088 estimate D2E/DX2 ! ! A15 A(2,3,23) 109.5418 estimate D2E/DX2 ! ! A16 A(4,3,9) 110.6753 estimate D2E/DX2 ! ! A17 A(4,3,23) 109.334 estimate D2E/DX2 ! ! A18 A(9,3,23) 104.6819 estimate D2E/DX2 ! ! A19 A(3,4,5) 112.5081 estimate D2E/DX2 ! ! A20 A(3,4,10) 108.449 estimate D2E/DX2 ! ! A21 A(3,4,24) 109.973 estimate D2E/DX2 ! ! A22 A(5,4,10) 109.5431 estimate D2E/DX2 ! ! A23 A(5,4,24) 110.1576 estimate D2E/DX2 ! ! A24 A(10,4,24) 105.985 estimate D2E/DX2 ! ! A25 A(4,5,6) 115.3734 estimate D2E/DX2 ! ! A26 A(4,5,11) 109.4025 estimate D2E/DX2 ! ! A27 A(4,5,25) 108.2576 estimate D2E/DX2 ! ! A28 A(6,5,11) 112.9249 estimate D2E/DX2 ! ! A29 A(6,5,25) 105.6505 estimate D2E/DX2 ! ! A30 A(11,5,25) 104.4851 estimate D2E/DX2 ! ! A31 A(5,6,12) 112.4912 estimate D2E/DX2 ! ! A32 A(5,6,26) 108.2422 estimate D2E/DX2 ! ! A33 A(5,6,27) 109.3165 estimate D2E/DX2 ! ! A34 A(12,6,26) 109.9561 estimate D2E/DX2 ! ! A35 A(12,6,27) 109.6363 estimate D2E/DX2 ! ! A36 A(26,6,27) 107.0401 estimate D2E/DX2 ! ! A37 A(1,7,17) 128.1008 estimate D2E/DX2 ! ! A38 A(2,8,28) 105.1261 estimate D2E/DX2 ! ! A39 A(3,9,29) 106.2254 estimate D2E/DX2 ! ! A40 A(4,10,30) 105.7991 estimate D2E/DX2 ! ! A41 A(1,11,5) 118.0615 estimate D2E/DX2 ! ! A42 A(6,12,13) 127.7961 estimate D2E/DX2 ! ! A43 A(12,13,14) 111.3986 estimate D2E/DX2 ! ! A44 A(12,13,15) 110.3156 estimate D2E/DX2 ! ! A45 A(12,13,16) 109.9518 estimate D2E/DX2 ! ! A46 A(14,13,15) 107.6806 estimate D2E/DX2 ! ! A47 A(14,13,16) 109.2648 estimate D2E/DX2 ! ! A48 A(15,13,16) 108.1434 estimate D2E/DX2 ! ! A49 A(13,14,31) 120.3983 estimate D2E/DX2 ! ! A50 A(13,16,32) 120.6097 estimate D2E/DX2 ! ! A51 A(7,17,18) 110.9132 estimate D2E/DX2 ! ! A52 A(7,17,19) 110.75 estimate D2E/DX2 ! ! A53 A(7,17,20) 110.7942 estimate D2E/DX2 ! ! A54 A(18,17,19) 109.0902 estimate D2E/DX2 ! ! A55 A(18,17,20) 107.4291 estimate D2E/DX2 ! ! A56 A(19,17,20) 107.7461 estimate D2E/DX2 ! ! A57 A(17,18,33) 120.1224 estimate D2E/DX2 ! ! A58 A(17,19,34) 120.4324 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -175.4268 estimate D2E/DX2 ! ! D2 D(7,1,2,8) -53.3848 estimate D2E/DX2 ! ! D3 D(7,1,2,22) 63.7002 estimate D2E/DX2 ! ! D4 D(11,1,2,3) -53.4509 estimate D2E/DX2 ! ! D5 D(11,1,2,8) 68.591 estimate D2E/DX2 ! ! D6 D(11,1,2,22) -174.3239 estimate D2E/DX2 ! ! D7 D(21,1,2,3) 66.194 estimate D2E/DX2 ! ! D8 D(21,1,2,8) -171.7641 estimate D2E/DX2 ! ! D9 D(21,1,2,22) -54.679 estimate D2E/DX2 ! ! D10 D(2,1,7,17) -177.1998 estimate D2E/DX2 ! ! D11 D(11,1,7,17) 60.8011 estimate D2E/DX2 ! ! D12 D(21,1,7,17) -59.2801 estimate D2E/DX2 ! ! D13 D(2,1,11,5) 60.6593 estimate D2E/DX2 ! ! D14 D(7,1,11,5) -175.2467 estimate D2E/DX2 ! ! D15 D(21,1,11,5) -56.8261 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 49.8332 estimate D2E/DX2 ! ! D17 D(1,2,3,9) -73.9343 estimate D2E/DX2 ! ! D18 D(1,2,3,23) 171.4052 estimate D2E/DX2 ! ! D19 D(8,2,3,4) -72.7671 estimate D2E/DX2 ! ! D20 D(8,2,3,9) 163.4654 estimate D2E/DX2 ! ! D21 D(8,2,3,23) 48.8049 estimate D2E/DX2 ! ! D22 D(22,2,3,4) 170.7467 estimate D2E/DX2 ! ! D23 D(22,2,3,9) 46.9792 estimate D2E/DX2 ! ! D24 D(22,2,3,23) -67.6813 estimate D2E/DX2 ! ! D25 D(1,2,8,28) -178.8797 estimate D2E/DX2 ! ! D26 D(3,2,8,28) -56.3794 estimate D2E/DX2 ! ! D27 D(22,2,8,28) 62.0728 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -47.8975 estimate D2E/DX2 ! ! D29 D(2,3,4,10) 73.4318 estimate D2E/DX2 ! ! D30 D(2,3,4,24) -171.0924 estimate D2E/DX2 ! ! D31 D(9,3,4,5) 75.6087 estimate D2E/DX2 ! ! D32 D(9,3,4,10) -163.0621 estimate D2E/DX2 ! ! D33 D(9,3,4,24) -47.5863 estimate D2E/DX2 ! ! D34 D(23,3,4,5) -169.5885 estimate D2E/DX2 ! ! D35 D(23,3,4,10) -48.2593 estimate D2E/DX2 ! ! D36 D(23,3,4,24) 67.2165 estimate D2E/DX2 ! ! D37 D(2,3,9,29) -53.2873 estimate D2E/DX2 ! ! D38 D(4,3,9,29) -177.8928 estimate D2E/DX2 ! ! D39 D(23,3,9,29) 64.4174 estimate D2E/DX2 ! ! D40 D(3,4,5,6) -79.8344 estimate D2E/DX2 ! ! D41 D(3,4,5,11) 48.7823 estimate D2E/DX2 ! ! D42 D(3,4,5,25) 162.0756 estimate D2E/DX2 ! ! D43 D(10,4,5,6) 159.4628 estimate D2E/DX2 ! ! D44 D(10,4,5,11) -71.9205 estimate D2E/DX2 ! ! D45 D(10,4,5,25) 41.3728 estimate D2E/DX2 ! ! D46 D(24,4,5,6) 43.2573 estimate D2E/DX2 ! ! D47 D(24,4,5,11) 171.874 estimate D2E/DX2 ! ! D48 D(24,4,5,25) -74.8327 estimate D2E/DX2 ! ! D49 D(3,4,10,30) 177.7063 estimate D2E/DX2 ! ! D50 D(5,4,10,30) -59.1567 estimate D2E/DX2 ! ! D51 D(24,4,10,30) 59.6634 estimate D2E/DX2 ! ! D52 D(4,5,6,12) 169.8049 estimate D2E/DX2 ! ! D53 D(4,5,6,26) -68.4993 estimate D2E/DX2 ! ! D54 D(4,5,6,27) 47.7633 estimate D2E/DX2 ! ! D55 D(11,5,6,12) 42.9507 estimate D2E/DX2 ! ! D56 D(11,5,6,26) 164.6465 estimate D2E/DX2 ! ! D57 D(11,5,6,27) -79.0909 estimate D2E/DX2 ! ! D58 D(25,5,6,12) -70.66 estimate D2E/DX2 ! ! D59 D(25,5,6,26) 51.0358 estimate D2E/DX2 ! ! D60 D(25,5,6,27) 167.2984 estimate D2E/DX2 ! ! D61 D(4,5,11,1) -57.6756 estimate D2E/DX2 ! ! D62 D(6,5,11,1) 72.2831 estimate D2E/DX2 ! ! D63 D(25,5,11,1) -173.4003 estimate D2E/DX2 ! ! D64 D(5,6,12,13) -171.3416 estimate D2E/DX2 ! ! D65 D(26,6,12,13) 67.9423 estimate D2E/DX2 ! ! D66 D(27,6,12,13) -49.4813 estimate D2E/DX2 ! ! D67 D(1,7,17,18) 175.0072 estimate D2E/DX2 ! ! D68 D(1,7,17,19) 53.7299 estimate D2E/DX2 ! ! D69 D(1,7,17,20) -65.7769 estimate D2E/DX2 ! ! D70 D(6,12,13,14) -176.727 estimate D2E/DX2 ! ! D71 D(6,12,13,15) 63.7408 estimate D2E/DX2 ! ! D72 D(6,12,13,16) -55.4454 estimate D2E/DX2 ! ! D73 D(12,13,14,31) -71.0189 estimate D2E/DX2 ! ! D74 D(15,13,14,31) 50.0654 estimate D2E/DX2 ! ! D75 D(16,13,14,31) 167.2998 estimate D2E/DX2 ! ! D76 D(12,13,16,32) 158.5199 estimate D2E/DX2 ! ! D77 D(14,13,16,32) -78.929 estimate D2E/DX2 ! ! D78 D(15,13,16,32) 38.013 estimate D2E/DX2 ! ! D79 D(7,17,18,33) 68.0209 estimate D2E/DX2 ! ! D80 D(19,17,18,33) -169.7302 estimate D2E/DX2 ! ! D81 D(20,17,18,33) -53.1975 estimate D2E/DX2 ! ! D82 D(7,17,19,34) -165.3394 estimate D2E/DX2 ! ! D83 D(18,17,19,34) 72.3135 estimate D2E/DX2 ! ! D84 D(20,17,19,34) -44.017 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 186 maximum allowed number of steps= 204. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554111 0.000000 3 C 2.559061 1.558219 0.000000 4 C 2.956399 2.585707 1.558366 0.000000 5 C 2.472888 2.982132 2.593167 1.560263 0.000000 6 C 3.159407 3.883148 3.360758 2.631285 1.553173 7 O 1.343601 2.417772 3.761860 4.194628 3.608070 8 O 2.454356 1.426540 2.443636 3.106374 3.635940 9 O 3.095696 2.449740 1.427157 2.456779 3.158639 10 O 3.637088 3.090445 2.424535 1.428575 2.442638 11 O 1.444433 2.447688 2.878147 2.449323 1.439590 12 O 3.477696 4.608374 4.450535 3.801290 2.410356 13 P 4.572355 5.748836 5.602446 5.116578 3.831034 14 O 5.245159 6.615324 6.708038 6.185959 4.745238 15 O 4.506365 5.593392 5.534270 5.444987 4.383109 16 O 5.692953 6.682351 6.231023 5.581601 4.464232 17 P 2.523310 3.845632 5.076513 5.298623 4.360570 18 O 3.692158 4.742225 6.148612 6.511459 5.703221 19 O 3.017044 4.421832 5.452092 5.730442 4.680983 20 O 3.101084 4.493531 5.516353 5.325910 4.154503 21 H 1.096344 2.147644 2.804057 3.317006 2.741238 22 H 2.179873 1.093722 2.182617 3.519696 3.951875 23 H 3.499935 2.182650 1.093584 2.180107 3.522388 24 H 3.920241 3.523603 2.188283 1.093559 2.192315 25 H 3.339952 3.882878 3.499614 2.168281 1.094209 26 H 4.177343 4.712074 3.899594 2.927499 2.162193 27 H 3.058934 3.600937 3.016307 2.787087 2.174040 28 H 3.278791 1.930747 2.529340 3.378632 4.247331 29 H 3.353100 2.528124 1.943145 3.288587 3.984842 30 H 4.243315 3.951350 3.263538 1.940073 2.558555 31 H 5.053599 6.509249 6.804751 6.406598 4.949012 32 H 6.362716 7.325443 6.851867 6.302256 5.261613 33 H 4.049119 4.955059 6.399588 6.713054 5.979675 34 H 3.808136 5.261067 6.227156 6.389070 5.212529 6 7 8 9 10 6 C 0.000000 7 O 4.286782 0.000000 8 O 4.876125 2.830995 0.000000 9 O 3.244886 4.326610 3.669823 0.000000 10 O 3.824953 4.625907 2.924824 3.661033 0.000000 11 O 2.495328 2.275251 2.959441 3.606820 2.975521 12 O 1.342464 4.285024 5.567364 4.329897 4.845542 13 P 2.516739 5.239663 6.831931 5.185761 6.253792 14 O 3.694749 5.603266 7.574487 6.432269 7.172939 15 O 3.070435 5.129056 6.840821 4.845440 6.716694 16 O 3.004639 6.518268 7.775751 5.699795 6.736974 17 P 4.781308 1.462043 4.230214 5.499388 5.754033 18 O 6.212548 2.390734 4.864863 6.631188 6.811374 19 O 4.623859 2.390230 5.168857 5.506955 6.477019 20 O 4.657690 2.389059 4.703438 6.084336 5.621907 21 H 2.851513 1.976398 3.363508 2.795695 4.312309 22 H 4.618305 2.726864 2.027587 2.610317 4.085935 23 H 4.353381 4.573109 2.615265 2.005950 2.582266 24 H 2.774656 5.208962 4.106463 2.630788 2.024137 25 H 2.127577 4.287651 4.256024 4.173817 2.541955 26 H 1.094663 5.340986 5.632286 3.724261 4.045591 27 H 1.091866 4.250970 4.812360 2.486223 4.161256 28 H 5.457625 3.733811 0.981021 3.737256 3.088216 29 H 4.085032 4.406019 3.744748 0.978927 4.346846 30 H 3.874413 5.204742 3.794051 4.360838 0.980114 31 H 4.069480 5.209435 7.428654 6.585756 7.348359 32 H 3.755599 7.170569 8.483864 6.178848 7.510295 33 H 6.668552 2.728637 4.820100 7.041915 6.829420 34 H 5.019250 3.199520 5.989251 6.238687 7.141212 11 12 13 14 15 11 O 0.000000 12 O 2.791528 0.000000 13 P 4.141693 1.459515 0.000000 14 O 4.760816 2.395992 1.440854 0.000000 15 O 4.534013 2.381009 1.441550 2.327183 0.000000 16 O 5.137558 2.376014 1.441892 2.350751 2.334872 17 P 3.011891 4.350416 5.058607 5.043462 5.005650 18 O 4.299906 5.778389 6.410004 6.255647 6.270283 19 O 3.592529 3.984846 4.297161 4.217182 3.982598 20 O 2.880356 4.059417 4.863871 4.638887 5.210733 21 H 2.096405 3.084800 3.926075 4.705986 3.600249 22 H 3.387268 5.287374 6.258868 7.130391 5.857884 23 H 3.835567 5.504395 6.655165 7.788327 6.565602 24 H 3.389882 4.076681 5.264866 6.456213 5.625446 25 H 2.014379 2.713230 4.138286 4.878457 4.980439 26 H 3.395912 2.000903 2.883132 4.102246 3.606306 27 H 2.903226 1.994877 2.761628 4.076561 2.772110 28 H 3.803895 6.290936 7.545591 8.385805 7.496878 29 H 4.179171 5.046740 5.801942 6.998820 5.260266 30 H 3.290150 4.824416 6.236604 7.096274 6.892369 31 H 4.703101 2.757579 2.033825 0.880869 2.554752 32 H 5.921564 3.175460 2.034936 2.760125 2.506590 33 H 4.542881 6.299311 7.046714 6.886851 7.010444 34 H 4.190711 4.172146 4.263914 3.901855 4.013150 16 17 18 19 20 16 O 0.000000 17 P 6.453237 0.000000 18 O 7.827249 1.440363 0.000000 19 O 5.732008 1.442610 2.348391 0.000000 20 O 6.188191 1.440406 2.322126 2.328648 0.000000 21 H 5.057981 2.800764 4.033312 2.731996 3.525007 22 H 7.227659 4.118138 4.824695 4.547033 5.045251 23 H 7.201569 5.964882 6.918413 6.428552 6.434345 24 H 5.448319 6.263553 7.526075 6.555167 6.256510 25 H 4.625634 4.865669 6.172158 5.289188 4.337279 26 H 2.825638 5.844269 7.276719 5.683266 5.609897 27 H 3.269890 4.872158 6.261674 4.556289 5.062182 28 H 8.401581 5.159604 5.732495 6.039706 5.683201 29 H 6.402916 5.619498 6.609025 5.597412 6.405903 30 H 6.594461 6.174947 7.279445 6.881412 5.824226 31 H 3.166739 4.470388 5.583992 3.570572 4.113352 32 H 0.878554 7.071981 8.412542 6.222623 6.889081 33 H 8.440074 2.030205 0.880150 3.165638 2.562615 34 H 5.698456 2.034336 2.713850 0.879051 2.524969 21 22 23 24 25 21 H 0.000000 22 H 2.436109 0.000000 23 H 3.816559 2.561326 0.000000 24 H 4.084022 4.333822 2.561642 0.000000 25 H 3.722769 4.915421 4.294382 2.602583 0.000000 26 H 3.905633 5.471419 4.752100 2.669909 2.369376 27 H 2.465769 4.121968 4.001630 2.886084 3.028551 28 H 4.058282 2.242970 2.275289 4.231490 4.872561 29 H 3.004622 2.262226 2.248503 3.547704 5.030894 30 H 4.885093 4.985543 3.486066 2.231457 2.243517 31 H 4.537247 6.964704 7.897587 6.806824 5.143285 32 H 5.634275 7.787679 7.801846 6.112579 5.477231 33 H 4.575927 5.095415 7.091568 7.766674 6.359294 34 H 3.491053 5.418824 7.231523 7.170703 5.716934 26 27 28 29 30 26 H 0.000000 27 H 1.758113 0.000000 28 H 6.116381 5.302272 0.000000 29 H 4.643886 3.243119 3.703391 0.000000 30 H 3.904135 4.421353 4.024814 5.140732 0.000000 31 H 4.652050 4.388073 8.282431 7.067728 7.341881 32 H 3.549815 3.847086 9.084494 6.821450 7.395617 33 H 7.706042 6.791275 5.670405 7.033476 7.281798 34 H 6.025484 5.031067 6.880063 6.370948 7.465200 31 32 33 34 31 H 0.000000 32 H 3.546688 0.000000 33 H 6.238788 9.070781 0.000000 34 H 3.141964 6.141917 3.514958 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.345261 0.186817 0.385439 2 6 0 2.477145 -0.777394 0.837541 3 6 0 1.985062 -2.255478 0.803345 4 6 0 1.305779 -2.616795 -0.551841 5 6 0 0.257136 -1.550792 -0.997267 6 6 0 -1.129634 -1.651622 -0.305133 7 8 0 1.749354 1.465609 0.303801 8 8 0 3.628250 -0.631203 0.007720 9 8 0 1.098754 -2.505363 1.893662 10 8 0 2.321466 -2.733999 -1.549573 11 8 0 0.838756 -0.237600 -0.898971 12 8 0 -1.909816 -0.589563 -0.561175 13 15 0 -3.193188 -0.254833 0.048000 14 8 0 -3.763326 0.928652 -0.543917 15 8 0 -3.027560 -0.003015 1.457688 16 8 0 -4.112947 -1.354458 -0.106652 17 15 0 0.951538 2.644228 -0.030736 18 8 0 1.731659 3.847743 0.101976 19 8 0 -0.207166 2.736418 0.823681 20 8 0 0.488350 2.578348 -1.393045 21 1 0 0.556502 0.133082 1.145006 22 1 0 2.794018 -0.520889 1.852442 23 1 0 2.831222 -2.926772 0.974529 24 1 0 0.835934 -3.601889 -0.483227 25 1 0 0.064178 -1.685378 -2.065887 26 1 0 -1.619611 -2.567257 -0.651290 27 1 0 -0.988780 -1.752042 0.772943 28 1 0 4.275851 -1.283195 0.351118 29 1 0 1.574474 -2.226166 2.702389 30 1 0 1.858275 -2.997137 -2.372273 31 1 0 -3.407382 1.719621 -0.390288 32 1 0 -4.807062 -1.435355 0.425812 33 1 0 2.396931 4.006234 -0.452060 34 1 0 -0.870492 3.275240 0.617766 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3278230 0.2530487 0.1669959 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2321.8778693032 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.31346763 A.U. after 14 cycles Convg = 0.4032D-08 -V/T = 2.0047 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.19607 -77.19503 -19.19352 -19.18101 -19.18099 Alpha occ. eigenvalues -- -19.18010 -19.17954 -19.17933 -19.16944 -19.15369 Alpha occ. eigenvalues -- -19.15252 -19.15129 -19.03280 -19.02218 -10.31185 Alpha occ. eigenvalues -- -10.26049 -10.25693 -10.25420 -10.25324 -10.24973 Alpha occ. eigenvalues -- -6.65715 -6.65626 -4.82058 -4.82017 -4.81971 Alpha occ. eigenvalues -- -4.81942 -4.81698 -4.81573 -1.17485 -1.17093 Alpha occ. eigenvalues -- -1.11389 -1.09985 -1.09870 -1.09790 -1.04878 Alpha occ. eigenvalues -- -1.03107 -1.02143 -1.01400 -0.91729 -0.90927 Alpha occ. eigenvalues -- -0.79762 -0.78076 -0.75093 -0.70915 -0.69011 Alpha occ. eigenvalues -- -0.66258 -0.65432 -0.63328 -0.63165 -0.59613 Alpha occ. eigenvalues -- -0.57799 -0.55970 -0.54428 -0.52784 -0.51455 Alpha occ. eigenvalues -- -0.50013 -0.49879 -0.47850 -0.47663 -0.46562 Alpha occ. eigenvalues -- -0.45706 -0.45193 -0.44729 -0.44385 -0.42604 Alpha occ. eigenvalues -- -0.41632 -0.41156 -0.40822 -0.40681 -0.40078 Alpha occ. eigenvalues -- -0.38824 -0.38267 -0.37256 -0.36580 -0.34854 Alpha occ. eigenvalues -- -0.34450 -0.33235 -0.31926 -0.30749 -0.30475 Alpha occ. eigenvalues -- -0.29228 -0.27882 -0.26878 -0.25466 -0.23876 Alpha occ. eigenvalues -- -0.23771 -0.23002 -0.22349 Alpha virt. eigenvalues -- 0.03763 0.03828 0.05179 0.06742 0.07585 Alpha virt. eigenvalues -- 0.08992 0.10207 0.10965 0.11871 0.12844 Alpha virt. eigenvalues -- 0.13046 0.13837 0.15255 0.15918 0.16372 Alpha virt. eigenvalues -- 0.17357 0.18013 0.19319 0.20188 0.21015 Alpha virt. eigenvalues -- 0.21144 0.21856 0.22676 0.23527 0.24580 Alpha virt. eigenvalues -- 0.24641 0.24811 0.26557 0.26874 0.27633 Alpha virt. eigenvalues -- 0.27803 0.30201 0.30946 0.31701 0.36351 Alpha virt. eigenvalues -- 0.37063 0.38244 0.39959 0.41129 0.43945 Alpha virt. eigenvalues -- 0.45159 0.47568 0.51302 0.53386 0.54765 Alpha virt. eigenvalues -- 0.56761 0.57859 0.58428 0.60255 0.61125 Alpha virt. eigenvalues -- 0.62250 0.62738 0.64211 0.64689 0.65243 Alpha virt. eigenvalues -- 0.67406 0.68316 0.69045 0.70821 0.72840 Alpha virt. eigenvalues -- 0.74172 0.76989 0.77927 0.78624 0.79011 Alpha virt. eigenvalues -- 0.79415 0.80310 0.81958 0.82095 0.83157 Alpha virt. eigenvalues -- 0.84106 0.85338 0.86594 0.87147 0.88006 Alpha virt. eigenvalues -- 0.88579 0.89379 0.90188 0.90900 0.91769 Alpha virt. eigenvalues -- 0.93064 0.94272 0.95466 0.97211 0.97497 Alpha virt. eigenvalues -- 0.97909 0.99201 0.99435 1.00494 1.00927 Alpha virt. eigenvalues -- 1.02015 1.02768 1.03632 1.04794 1.05711 Alpha virt. eigenvalues -- 1.06232 1.06819 1.07130 1.07944 1.09479 Alpha virt. eigenvalues -- 1.10024 1.13199 1.13391 1.14376 1.16102 Alpha virt. eigenvalues -- 1.16578 1.19009 1.19038 1.21076 1.22473 Alpha virt. eigenvalues -- 1.23855 1.25127 1.27392 1.27802 1.28974 Alpha virt. eigenvalues -- 1.30842 1.31522 1.32394 1.33629 1.33883 Alpha virt. eigenvalues -- 1.34579 1.35369 1.36594 1.37669 1.38878 Alpha virt. eigenvalues -- 1.39861 1.39901 1.41720 1.42630 1.45288 Alpha virt. eigenvalues -- 1.46407 1.47781 1.54160 1.54874 1.56449 Alpha virt. eigenvalues -- 1.57279 1.59129 1.61956 1.62918 1.66641 Alpha virt. eigenvalues -- 1.67051 1.67989 1.68322 1.69534 1.70195 Alpha virt. eigenvalues -- 1.71535 1.72545 1.74486 1.76171 1.76386 Alpha virt. eigenvalues -- 1.77468 1.78628 1.79599 1.80547 1.81431 Alpha virt. eigenvalues -- 1.81616 1.82199 1.84963 1.86005 1.87474 Alpha virt. eigenvalues -- 1.88778 1.89872 1.90288 1.91530 1.91824 Alpha virt. eigenvalues -- 1.93174 1.94637 1.96077 1.97545 1.99646 Alpha virt. eigenvalues -- 1.99726 2.01529 2.03599 2.04100 2.06455 Alpha virt. eigenvalues -- 2.08335 2.09942 2.11502 2.12408 2.13159 Alpha virt. eigenvalues -- 2.15288 2.17434 2.17958 2.20468 2.21243 Alpha virt. eigenvalues -- 2.22214 2.24860 2.26191 2.27623 2.28398 Alpha virt. eigenvalues -- 2.29002 2.30576 2.34529 2.36787 2.38415 Alpha virt. eigenvalues -- 2.42983 2.45226 2.45391 2.46748 2.49302 Alpha virt. eigenvalues -- 2.50409 2.52317 2.54334 2.55713 2.57238 Alpha virt. eigenvalues -- 2.58610 2.65152 2.65875 2.68338 2.70039 Alpha virt. eigenvalues -- 2.72598 2.73249 2.75277 2.76066 2.78122 Alpha virt. eigenvalues -- 2.81585 2.83155 2.86392 2.88993 2.92656 Alpha virt. eigenvalues -- 2.93247 2.94410 2.96181 2.98141 3.02404 Alpha virt. eigenvalues -- 3.05434 3.06045 3.11495 3.44057 3.44952 Alpha virt. eigenvalues -- 3.66102 3.76162 3.77773 3.80731 3.82708 Alpha virt. eigenvalues -- 3.89849 3.91431 3.96535 4.01689 4.04803 Alpha virt. eigenvalues -- 4.09641 4.14409 4.30645 4.33956 4.43206 Alpha virt. eigenvalues -- 4.60980 4.68618 4.74686 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.382294 2 C 0.073864 3 C 0.083405 4 C 0.123961 5 C 0.093401 6 C -0.078035 7 O -0.392615 8 O -0.600557 9 O -0.627065 10 O -0.616345 11 O -0.472624 12 O -0.359813 13 P 0.808609 14 O -0.489947 15 O -0.615266 16 O -0.517225 17 P 0.802066 18 O -0.491650 19 O -0.516506 20 O -0.594460 21 H 0.163494 22 H 0.112512 23 H 0.131925 24 H 0.131875 25 H 0.146270 26 H 0.145037 27 H 0.193812 28 H 0.393602 29 H 0.400561 30 H 0.394766 31 H 0.447319 32 H 0.447823 33 H 0.450643 34 H 0.444866 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.545788 2 C 0.186376 3 C 0.215330 4 C 0.255836 5 C 0.239671 6 C 0.260813 7 O -0.392615 8 O -0.206955 9 O -0.226504 10 O -0.221578 11 O -0.472624 12 O -0.359813 13 P 0.808609 14 O -0.042627 15 O -0.615266 16 O -0.069402 17 P 0.802066 18 O -0.041007 19 O -0.071639 20 O -0.594460 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 6429.7561 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8236 Y= -2.2489 Z= 1.9132 Tot= 3.0653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.188096516 RMS 0.039107205 Step number 1 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00420 0.00478 0.01209 0.01314 Eigenvalues --- 0.01333 0.01341 0.02438 0.02453 0.02882 Eigenvalues --- 0.03157 0.04250 0.04369 0.04535 0.04694 Eigenvalues --- 0.04907 0.04998 0.05238 0.05271 0.05495 Eigenvalues --- 0.05504 0.05518 0.05525 0.05585 0.05941 Eigenvalues --- 0.06223 0.06578 0.06680 0.06990 0.07414 Eigenvalues --- 0.07469 0.09208 0.10254 0.11264 0.11850 Eigenvalues --- 0.12866 0.12899 0.14082 0.14558 0.14991 Eigenvalues --- 0.15079 0.15780 0.15873 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16866 0.17259 0.18507 0.19748 0.20650 Eigenvalues --- 0.22044 0.22591 0.22620 0.22694 0.22713 Eigenvalues --- 0.25000 0.25000 0.25563 0.26371 0.26471 Eigenvalues --- 0.27085 0.27383 0.34090 0.34279 0.34331 Eigenvalues --- 0.34386 0.34402 0.34405 0.34598 0.37509 Eigenvalues --- 0.38305 0.41195 0.41401 0.41490 0.51187 Eigenvalues --- 0.51363 0.51594 0.56405 0.56656 0.76675 Eigenvalues --- 0.76913 0.77280 0.77446 0.90757 0.91813 Eigenvalues --- 0.99316 0.99653 0.99814 1.00142 1.00354 Eigenvalues --- 1.003741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Quadratic step=2.358D+00 exceeds max=3.000D-01 adjusted using Lamda=-9.198D-01. Angle between NR and scaled steps= 66.13 degrees. Angle between quadratic step and forces= 10.20 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04720247 RMS(Int)= 0.00054787 Iteration 2 RMS(Cart)= 0.00135891 RMS(Int)= 0.00012039 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00012039 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93684 -0.01303 0.00000 -0.01101 -0.01100 2.92584 R2 2.53904 0.04988 0.00000 0.03362 0.03362 2.57266 R3 2.72958 -0.01802 0.00000 -0.01390 -0.01390 2.71568 R4 2.07179 0.00297 0.00000 0.00235 0.00235 2.07414 R5 2.94461 -0.00844 0.00000 -0.00686 -0.00687 2.93774 R6 2.69577 -0.00210 0.00000 -0.00157 -0.00157 2.69420 R7 2.06684 0.00719 0.00000 0.00569 0.00569 2.07252 R8 2.94489 -0.02047 0.00000 -0.01704 -0.01705 2.92784 R9 2.69694 0.00441 0.00000 0.00331 0.00331 2.70024 R10 2.06657 0.00472 0.00000 0.00373 0.00373 2.07031 R11 2.94847 -0.01001 0.00000 -0.00837 -0.00837 2.94010 R12 2.69961 -0.00143 0.00000 -0.00108 -0.00108 2.69854 R13 2.06653 0.00516 0.00000 0.00408 0.00408 2.07061 R14 2.93507 -0.00809 0.00000 -0.00678 -0.00678 2.92829 R15 2.72043 -0.01169 0.00000 -0.00911 -0.00911 2.71132 R16 2.06776 0.00157 0.00000 0.00125 0.00125 2.06900 R17 2.53689 0.06225 0.00000 0.04188 0.04188 2.57877 R18 2.06861 0.00372 0.00000 0.00294 0.00294 2.07156 R19 2.06333 0.00403 0.00000 0.00318 0.00318 2.06651 R20 2.76286 0.15451 0.00000 0.08455 0.08455 2.84741 R21 1.85386 -0.01073 0.00000 -0.00749 -0.00749 1.84637 R22 1.84990 -0.00886 0.00000 -0.00617 -0.00617 1.84373 R23 1.85215 -0.01006 0.00000 -0.00702 -0.00702 1.84513 R24 2.75808 0.14148 0.00000 0.07698 0.07698 2.83506 R25 2.72282 0.18401 0.00000 0.09578 0.09578 2.81860 R26 2.72413 0.08469 0.00000 0.04416 0.04416 2.76829 R27 2.72478 0.18256 0.00000 0.09527 0.09527 2.82005 R28 1.66460 0.11242 0.00000 0.06666 0.06666 1.73126 R29 1.66023 0.11656 0.00000 0.06880 0.06880 1.72903 R30 2.72189 0.18810 0.00000 0.09779 0.09779 2.81968 R31 2.72614 0.18064 0.00000 0.09443 0.09443 2.82057 R32 2.72197 0.07999 0.00000 0.04159 0.04159 2.76356 R33 1.66324 0.11505 0.00000 0.06812 0.06812 1.73136 R34 1.66117 0.11428 0.00000 0.06752 0.06752 1.72869 A1 1.97049 -0.01359 0.00000 -0.01228 -0.01229 1.95820 A2 1.90898 0.00847 0.00000 0.00719 0.00720 1.91617 A3 1.86714 -0.00096 0.00000 -0.00086 -0.00086 1.86629 A4 1.90825 0.00049 0.00000 0.00041 0.00043 1.90868 A5 1.88086 0.00764 0.00000 0.00712 0.00711 1.88797 A6 1.92771 -0.00214 0.00000 -0.00163 -0.00164 1.92607 A7 1.93065 -0.00707 0.00000 -0.00597 -0.00596 1.92468 A8 1.93359 -0.00556 0.00000 -0.00542 -0.00540 1.92820 A9 1.91287 0.00054 0.00000 -0.00011 -0.00012 1.91276 A10 1.91693 0.01092 0.00000 0.00989 0.00987 1.92681 A11 1.91168 -0.00176 0.00000 -0.00184 -0.00187 1.90981 A12 1.85664 0.00336 0.00000 0.00383 0.00382 1.86046 A13 1.95700 0.00313 0.00000 0.00275 0.00275 1.95975 A14 1.92351 0.00344 0.00000 0.00323 0.00323 1.92673 A15 1.91187 -0.00133 0.00000 -0.00121 -0.00121 1.91065 A16 1.93165 -0.01112 0.00000 -0.01058 -0.01057 1.92108 A17 1.90824 -0.00197 0.00000 -0.00209 -0.00208 1.90616 A18 1.82704 0.00815 0.00000 0.00821 0.00820 1.83524 A19 1.96364 -0.00247 0.00000 -0.00217 -0.00217 1.96146 A20 1.89279 -0.00528 0.00000 -0.00529 -0.00528 1.88751 A21 1.91939 -0.00205 0.00000 -0.00220 -0.00220 1.91719 A22 1.91189 0.00420 0.00000 0.00399 0.00398 1.91587 A23 1.92261 0.00135 0.00000 0.00117 0.00115 1.92377 A24 1.84979 0.00462 0.00000 0.00486 0.00485 1.85464 A25 2.01365 -0.00744 0.00000 -0.00666 -0.00666 2.00698 A26 1.90943 0.00618 0.00000 0.00571 0.00572 1.91515 A27 1.88945 -0.00092 0.00000 -0.00100 -0.00099 1.88847 A28 1.97091 -0.00004 0.00000 -0.00031 -0.00030 1.97061 A29 1.84395 0.00601 0.00000 0.00569 0.00569 1.84964 A30 1.82361 -0.00362 0.00000 -0.00329 -0.00329 1.82032 A31 1.96334 -0.01666 0.00000 -0.01467 -0.01466 1.94868 A32 1.88918 0.00169 0.00000 0.00121 0.00120 1.89038 A33 1.90793 0.00541 0.00000 0.00484 0.00485 1.91279 A34 1.91910 0.00542 0.00000 0.00464 0.00462 1.92371 A35 1.91351 0.00629 0.00000 0.00564 0.00565 1.91916 A36 1.86820 -0.00149 0.00000 -0.00108 -0.00109 1.86711 A37 2.23578 0.02441 0.00000 0.02086 0.02086 2.25664 A38 1.83480 0.00730 0.00000 0.00676 0.00676 1.84156 A39 1.85398 0.00418 0.00000 0.00387 0.00387 1.85785 A40 1.84654 0.00441 0.00000 0.00409 0.00409 1.85063 A41 2.06056 -0.01066 0.00000 -0.00989 -0.00988 2.05068 A42 2.23046 0.00681 0.00000 0.00582 0.00582 2.23629 A43 1.94427 -0.02393 0.00000 -0.02240 -0.02277 1.92150 A44 1.92537 0.01236 0.00000 0.01190 0.01204 1.93741 A45 1.91902 -0.01750 0.00000 -0.01678 -0.01721 1.90181 A46 1.87938 0.02270 0.00000 0.02144 0.02151 1.90089 A47 1.90703 -0.01215 0.00000 -0.01188 -0.01238 1.89465 A48 1.88746 0.02044 0.00000 0.01953 0.01957 1.90703 A49 2.10135 -0.00232 0.00000 -0.00215 -0.00215 2.09920 A50 2.10504 -0.00544 0.00000 -0.00504 -0.00504 2.10000 A51 1.93580 -0.02651 0.00000 -0.02490 -0.02541 1.91039 A52 1.93295 -0.02631 0.00000 -0.02461 -0.02513 1.90782 A53 1.93372 0.02112 0.00000 0.01992 0.02012 1.95385 A54 1.90398 -0.00972 0.00000 -0.01011 -0.01082 1.89316 A55 1.87499 0.02010 0.00000 0.01932 0.01940 1.89439 A56 1.88052 0.02374 0.00000 0.02266 0.02273 1.90326 A57 2.09653 -0.00257 0.00000 -0.00238 -0.00238 2.09415 A58 2.10194 -0.00369 0.00000 -0.00342 -0.00342 2.09852 D1 -3.06177 -0.00286 0.00000 -0.00252 -0.00251 -3.06428 D2 -0.93174 0.00237 0.00000 0.00226 0.00228 -0.92946 D3 1.11178 0.00351 0.00000 0.00367 0.00368 1.11546 D4 -0.93289 -0.00537 0.00000 -0.00516 -0.00517 -0.93807 D5 1.19714 -0.00013 0.00000 -0.00039 -0.00039 1.19675 D6 -3.04253 0.00100 0.00000 0.00102 0.00101 -3.04151 D7 1.15530 -0.00381 0.00000 -0.00364 -0.00365 1.15165 D8 -2.99785 0.00143 0.00000 0.00113 0.00113 -2.99672 D9 -0.95433 0.00256 0.00000 0.00254 0.00253 -0.95180 D10 -3.09272 0.00702 0.00000 0.00686 0.00688 -3.08584 D11 1.06118 0.00504 0.00000 0.00569 0.00568 1.06686 D12 -1.03463 0.00282 0.00000 0.00321 0.00319 -1.03144 D13 1.05870 0.00319 0.00000 0.00287 0.00288 1.06159 D14 -3.05863 -0.00786 0.00000 -0.00745 -0.00744 -3.06607 D15 -0.99180 0.00051 0.00000 0.00055 0.00055 -0.99125 D16 0.86975 -0.00123 0.00000 -0.00085 -0.00086 0.86889 D17 -1.29040 0.00840 0.00000 0.00850 0.00849 -1.28191 D18 2.99158 -0.00258 0.00000 -0.00251 -0.00252 2.98907 D19 -1.27003 0.00310 0.00000 0.00327 0.00328 -1.26675 D20 2.85301 0.01273 0.00000 0.01262 0.01263 2.86564 D21 0.85181 0.00176 0.00000 0.00162 0.00163 0.85343 D22 2.98009 -0.00622 0.00000 -0.00599 -0.00599 2.97410 D23 0.81994 0.00341 0.00000 0.00336 0.00336 0.82330 D24 -1.18126 -0.00757 0.00000 -0.00765 -0.00764 -1.18890 D25 -3.12204 0.00253 0.00000 0.00220 0.00220 -3.11984 D26 -0.98401 -0.00269 0.00000 -0.00224 -0.00226 -0.98627 D27 1.08337 0.00292 0.00000 0.00300 0.00302 1.08640 D28 -0.83597 0.00202 0.00000 0.00199 0.00198 -0.83399 D29 1.28163 0.00208 0.00000 0.00198 0.00198 1.28360 D30 -2.98613 0.00352 0.00000 0.00362 0.00362 -2.98250 D31 1.31962 0.00055 0.00000 0.00037 0.00036 1.31998 D32 -2.84597 0.00061 0.00000 0.00036 0.00036 -2.84561 D33 -0.83054 0.00205 0.00000 0.00200 0.00200 -0.82854 D34 -2.95988 0.00300 0.00000 0.00314 0.00314 -2.95673 D35 -0.84228 0.00306 0.00000 0.00313 0.00314 -0.83914 D36 1.17315 0.00450 0.00000 0.00478 0.00479 1.17794 D37 -0.93004 -0.00190 0.00000 -0.00200 -0.00202 -0.93206 D38 -3.10482 -0.00049 0.00000 -0.00035 -0.00036 -3.10517 D39 1.12430 0.00273 0.00000 0.00271 0.00274 1.12704 D40 -1.39337 0.00135 0.00000 0.00141 0.00142 -1.39196 D41 0.85141 0.00061 0.00000 0.00053 0.00053 0.85194 D42 2.82875 -0.00097 0.00000 -0.00094 -0.00094 2.82781 D43 2.78315 0.00676 0.00000 0.00678 0.00679 2.78994 D44 -1.25525 0.00602 0.00000 0.00590 0.00590 -1.24935 D45 0.72209 0.00444 0.00000 0.00443 0.00443 0.72652 D46 0.75498 -0.00206 0.00000 -0.00212 -0.00211 0.75287 D47 2.99977 -0.00280 0.00000 -0.00299 -0.00300 2.99677 D48 -1.30608 -0.00438 0.00000 -0.00447 -0.00447 -1.31055 D49 3.10156 0.00074 0.00000 0.00066 0.00066 3.10222 D50 -1.03248 -0.00305 0.00000 -0.00289 -0.00291 -1.03539 D51 1.04132 0.00333 0.00000 0.00331 0.00332 1.04465 D52 2.96365 0.00379 0.00000 0.00385 0.00385 2.96751 D53 -1.19554 0.00107 0.00000 0.00110 0.00111 -1.19443 D54 0.83363 0.00315 0.00000 0.00310 0.00311 0.83674 D55 0.74963 0.00165 0.00000 0.00193 0.00192 0.75155 D56 2.87362 -0.00107 0.00000 -0.00083 -0.00083 2.87280 D57 -1.38040 0.00101 0.00000 0.00118 0.00118 -1.37922 D58 -1.23325 0.00247 0.00000 0.00267 0.00266 -1.23059 D59 0.89074 -0.00025 0.00000 -0.00009 -0.00009 0.89066 D60 2.91991 0.00184 0.00000 0.00192 0.00192 2.92183 D61 -1.00663 0.00170 0.00000 0.00148 0.00149 -1.00514 D62 1.26158 -0.00319 0.00000 -0.00297 -0.00296 1.25861 D63 -3.02641 0.00181 0.00000 0.00172 0.00172 -3.02468 D64 -2.99047 -0.00031 0.00000 -0.00022 -0.00022 -2.99069 D65 1.18582 0.00490 0.00000 0.00481 0.00483 1.19064 D66 -0.86361 -0.00023 0.00000 0.00003 0.00001 -0.86360 D67 3.05445 -0.02302 0.00000 -0.02220 -0.02177 3.03268 D68 0.93776 0.02501 0.00000 0.02409 0.02367 0.96144 D69 -1.14802 -0.00132 0.00000 -0.00121 -0.00122 -1.14924 D70 -3.08447 0.02208 0.00000 0.02119 0.02092 -3.06355 D71 1.11249 0.00096 0.00000 0.00095 0.00096 1.11345 D72 -0.96771 -0.02101 0.00000 -0.02005 -0.01980 -0.98750 D73 -1.23951 -0.02072 0.00000 -0.01989 -0.01964 -1.25916 D74 0.87381 -0.00529 0.00000 -0.00490 -0.00496 0.86884 D75 2.91993 0.02511 0.00000 0.02386 0.02368 2.94361 D76 2.76669 0.02104 0.00000 0.01993 0.01976 2.78645 D77 -1.37757 -0.02801 0.00000 -0.02657 -0.02643 -1.40400 D78 0.66345 0.00382 0.00000 0.00341 0.00344 0.66689 D79 1.18719 0.02796 0.00000 0.02669 0.02643 1.21361 D80 -2.96235 -0.02875 0.00000 -0.02710 -0.02691 -2.98926 D81 -0.92847 0.00512 0.00000 0.00486 0.00492 -0.92355 D82 -2.88572 -0.02628 0.00000 -0.02492 -0.02465 -2.91037 D83 1.26211 0.03047 0.00000 0.02897 0.02878 1.29089 D84 -0.76824 -0.00109 0.00000 -0.00087 -0.00095 -0.76919 Item Value Threshold Converged? Maximum Force 0.188097 0.002500 NO RMS Force 0.039107 0.001667 NO Maximum Displacement 0.221685 0.010000 NO RMS Displacement 0.047669 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548290 0.000000 3 C 2.546011 1.554584 0.000000 4 C 2.941287 2.577589 1.549345 0.000000 5 C 2.455118 2.969519 2.580108 1.555831 0.000000 6 C 3.137245 3.863333 3.339459 2.618965 1.549587 7 O 1.361391 2.417271 3.761330 4.196579 3.610538 8 O 2.444243 1.425707 2.448339 3.107798 3.626545 9 O 3.081896 2.450845 1.428906 2.441653 3.136998 10 O 3.623227 3.078938 2.412014 1.428005 2.441898 11 O 1.437077 2.443145 2.871591 2.446702 1.434771 12 O 3.458422 4.596970 4.445623 3.803492 2.413258 13 P 4.587183 5.774032 5.639239 5.162309 3.875908 14 O 5.281452 6.661282 6.767883 6.242612 4.796254 15 O 4.548267 5.645957 5.603198 5.522486 4.457248 16 O 5.741056 6.740274 6.293255 5.642552 4.523276 17 P 2.592705 3.894402 5.130851 5.359484 4.423262 18 O 3.774960 4.782260 6.199906 6.586586 5.798846 19 O 3.096716 4.476631 5.515628 5.814186 4.775770 20 O 3.206393 4.587217 5.620485 5.441409 4.271343 21 H 1.097590 2.142817 2.788314 3.297508 2.720468 22 H 2.176891 1.096731 2.180265 3.511906 3.939216 23 H 3.489302 2.180015 1.095559 2.172092 3.511062 24 H 3.904947 3.516185 2.180324 1.095720 2.190853 25 H 3.323765 3.870932 3.486827 2.164138 1.094869 26 H 4.156967 4.693986 3.878802 2.915824 2.161086 27 H 3.039297 3.582506 2.998365 2.779774 2.175696 28 H 3.269198 1.931951 2.542325 3.382983 4.239403 29 H 3.342408 2.534065 1.945027 3.273904 3.962264 30 H 4.228809 3.937700 3.250036 1.939783 2.562871 31 H 5.095841 6.560175 6.875601 6.475505 5.012530 32 H 6.451279 7.425530 6.957356 6.405091 5.360710 33 H 4.148211 5.006748 6.461402 6.797888 6.088144 34 H 3.928455 5.357366 6.335598 6.523287 5.360137 6 7 8 9 10 6 C 0.000000 7 O 4.286808 0.000000 8 O 4.860020 2.814064 0.000000 9 O 3.208300 4.327718 3.677397 0.000000 10 O 3.818049 4.625293 2.922999 3.646820 0.000000 11 O 2.488094 2.283779 2.951544 3.594868 2.974852 12 O 1.364629 4.278446 5.552630 4.315872 4.848459 13 P 2.577039 5.256537 6.853495 5.210299 6.299999 14 O 3.776901 5.631826 7.602060 6.496338 7.219028 15 O 3.154544 5.163277 6.888476 4.903878 6.792654 16 O 3.077646 6.575989 7.830022 5.750925 6.796027 17 P 4.842455 1.506786 4.255238 5.552639 5.809835 18 O 6.314278 2.448390 4.874403 6.684787 6.878914 19 O 4.711816 2.446548 5.211726 5.557236 6.563174 20 O 4.766883 2.460937 4.775868 6.181453 5.734407 21 H 2.821522 1.997537 3.356052 2.774378 4.295900 22 H 4.594633 2.723538 2.031919 2.612131 4.076574 23 H 4.334289 4.571340 2.622646 2.015033 2.565198 24 H 2.761630 5.211994 4.111412 2.609559 2.028835 25 H 2.129297 4.290023 4.246485 4.152308 2.542951 26 H 1.096221 5.343067 5.620047 3.685464 4.040490 27 H 1.093550 4.250854 4.798208 2.449574 4.156148 28 H 5.444956 3.715117 0.977056 3.758063 3.082399 29 H 4.043581 4.407550 3.759356 0.975661 4.334648 30 H 3.876578 5.204082 3.785716 4.345073 0.976400 31 H 4.170248 5.231688 7.454295 6.666922 7.402216 32 H 3.866329 7.265891 8.580446 6.273046 7.610736 33 H 6.787222 2.805673 4.832658 7.111197 6.901193 34 H 5.160120 3.293101 6.074141 6.329720 7.279653 11 12 13 14 15 11 O 0.000000 12 O 2.779584 0.000000 13 P 4.167293 1.500250 0.000000 14 O 4.790046 2.452140 1.491539 0.000000 15 O 4.588477 2.443833 1.464916 2.405644 0.000000 16 O 5.186917 2.435773 1.492305 2.422458 2.411535 17 P 3.076808 4.390138 5.100853 5.077111 5.054861 18 O 4.398334 5.876968 6.514273 6.363892 6.364626 19 O 3.689415 4.058142 4.349874 4.284606 4.012471 20 O 2.998851 4.131825 4.925120 4.654022 5.281244 21 H 2.089788 3.062612 3.935171 4.755262 3.636867 22 H 3.383606 5.272754 6.275632 7.177033 5.896456 23 H 3.830112 5.502410 6.695780 7.851092 6.637763 24 H 3.388303 4.082779 5.313999 6.520332 5.705873 25 H 2.008270 2.714589 4.180556 4.913201 5.051107 26 H 3.390640 2.024354 2.945843 4.185201 3.690248 27 H 2.900719 2.019131 2.823334 4.175567 2.863821 28 H 3.795236 6.281899 7.575498 8.422957 7.554722 29 H 4.168242 5.025229 5.812846 7.055748 5.298431 30 H 3.289480 4.834373 6.290195 7.142690 6.975192 31 H 4.738021 2.832429 2.107564 0.916142 2.650831 32 H 6.010643 3.271166 2.107785 2.855128 2.600268 33 H 4.655173 6.416884 7.176445 7.014023 7.135643 34 H 4.336530 4.296531 4.349236 3.991481 4.059781 16 17 18 19 20 16 O 0.000000 17 P 6.542299 0.000000 18 O 7.978595 1.492110 0.000000 19 O 5.835647 1.492581 2.421846 0.000000 20 O 6.290361 1.462414 2.398488 2.406498 0.000000 21 H 5.102973 2.874574 4.124439 2.809688 3.626332 22 H 7.282364 4.156327 4.841341 4.575868 5.125852 23 H 7.266473 6.016142 6.956983 6.488282 6.536684 24 H 5.506583 6.326454 7.605399 6.638392 6.374204 25 H 4.673068 4.924818 6.275321 5.389702 4.448744 26 H 2.892117 5.907093 7.382491 5.772381 5.720471 27 H 3.355487 4.932229 6.350354 4.630001 5.168824 28 H 8.464458 5.180949 5.726287 6.078204 5.751519 29 H 6.444344 5.667246 6.648434 5.629535 6.495831 30 H 6.655144 6.231513 7.356953 6.976304 5.936523 31 H 3.273994 4.480974 5.667289 3.619339 4.092143 32 H 0.914962 7.191896 8.592317 6.346543 7.017849 33 H 8.613979 2.105306 0.916198 3.274932 2.656615 34 H 5.832624 2.107073 2.809771 0.914781 2.621652 21 22 23 24 25 21 H 0.000000 22 H 2.430934 0.000000 23 H 3.804137 2.561133 0.000000 24 H 4.061033 4.324526 2.554059 0.000000 25 H 3.704172 4.904494 4.282168 2.602199 0.000000 26 H 3.876856 5.449163 4.732323 2.654339 2.373334 27 H 2.435493 4.096119 3.985585 2.877049 3.033808 28 H 4.053297 2.251806 2.292911 4.241509 4.862586 29 H 2.983893 2.269279 2.260584 3.525330 5.009270 30 H 4.869227 4.974063 3.467115 2.239146 2.250465 31 H 4.600069 7.015881 7.970522 6.887157 5.190182 32 H 5.719339 7.883384 7.910372 6.211710 5.563475 33 H 4.686081 5.127120 7.136790 7.856676 6.473612 34 H 3.606505 5.484799 7.335953 7.304993 5.872743 26 27 28 29 30 26 H 0.000000 27 H 1.760009 0.000000 28 H 6.107554 5.293231 0.000000 29 H 4.599823 3.197409 3.733434 0.000000 30 H 3.909344 4.424979 4.011677 5.125861 0.000000 31 H 4.756191 4.505847 8.318220 7.140866 7.396526 32 H 3.652990 3.972118 9.191184 6.903912 7.496592 33 H 7.828346 6.898608 5.661864 7.090881 7.362497 34 H 6.167586 5.153144 6.959988 6.439475 7.615027 31 32 33 34 31 H 0.000000 32 H 3.677657 0.000000 33 H 6.340003 9.275609 0.000000 34 H 3.203959 6.286491 3.648241 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.343076 0.145770 0.373617 2 6 0 2.477225 -0.805279 0.827947 3 6 0 1.986380 -2.280110 0.801917 4 6 0 1.306939 -2.649601 -0.540583 5 6 0 0.261286 -1.587723 -0.987387 6 6 0 -1.115716 -1.688450 -0.283867 7 8 0 1.759407 1.439181 0.289120 8 8 0 3.623500 -0.648286 -0.005147 9 8 0 1.091601 -2.526343 1.888431 10 8 0 2.324529 -2.773601 -1.534733 11 8 0 0.836714 -0.276083 -0.903421 12 8 0 -1.901398 -0.606854 -0.557846 13 15 0 -3.217349 -0.237386 0.060634 14 8 0 -3.779696 0.968556 -0.613280 15 8 0 -3.064920 0.045147 1.489941 16 8 0 -4.172364 -1.370047 -0.118255 17 15 0 0.967974 2.676384 -0.047583 18 8 0 1.828871 3.881612 0.133178 19 8 0 -0.197214 2.784289 0.878964 20 8 0 0.481012 2.655315 -1.426379 21 1 0 0.554293 0.089078 1.134742 22 1 0 2.791310 -0.543320 1.845565 23 1 0 2.835681 -2.950739 0.972773 24 1 0 0.835104 -3.635225 -0.459843 25 1 0 0.065179 -1.729082 -2.055235 26 1 0 -1.607526 -2.608809 -0.619667 27 1 0 -0.969981 -1.780015 0.796053 28 1 0 4.279847 -1.289888 0.329807 29 1 0 1.557153 -2.245869 2.698683 30 1 0 1.868495 -3.041525 -2.355469 31 1 0 -3.404201 1.792576 -0.474313 32 1 0 -4.909651 -1.441795 0.418788 33 1 0 2.524936 4.037551 -0.441797 34 1 0 -0.875476 3.371362 0.699715 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3195714 0.2493883 0.1636905 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2293.8995123936 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.43391320 A.U. after 12 cycles Convg = 0.5602D-08 -V/T = 2.0057 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.107716395 RMS 0.022827357 Step number 2 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00419 0.00479 0.01207 0.01314 Eigenvalues --- 0.01333 0.01341 0.02438 0.02453 0.02891 Eigenvalues --- 0.03176 0.04270 0.04389 0.04549 0.04709 Eigenvalues --- 0.04986 0.05035 0.05238 0.05271 0.05495 Eigenvalues --- 0.05504 0.05518 0.05525 0.05607 0.05940 Eigenvalues --- 0.06247 0.06590 0.06668 0.06949 0.07392 Eigenvalues --- 0.07452 0.09178 0.10236 0.11234 0.11765 Eigenvalues --- 0.13341 0.13436 0.14028 0.14522 0.14862 Eigenvalues --- 0.14987 0.15562 0.15628 0.15926 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16012 Eigenvalues --- 0.16852 0.17219 0.18493 0.19762 0.20612 Eigenvalues --- 0.21999 0.22463 0.22481 0.22510 0.22557 Eigenvalues --- 0.24995 0.25119 0.25547 0.26383 0.26471 Eigenvalues --- 0.27090 0.27382 0.34091 0.34281 0.34331 Eigenvalues --- 0.34387 0.34402 0.34405 0.34600 0.37470 Eigenvalues --- 0.38289 0.41195 0.41401 0.41486 0.51186 Eigenvalues --- 0.51362 0.51594 0.56424 0.56520 0.76760 Eigenvalues --- 0.77078 0.77369 0.81062 0.81607 0.91250 Eigenvalues --- 0.94026 0.99454 0.99901 1.00021 1.00275 Eigenvalues --- 1.011721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 2.43086 -1.43086 Cosine: 0.992 > 0.970 Length: 1.009 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.201 Iteration 1 RMS(Cart)= 0.10883373 RMS(Int)= 0.00418729 Iteration 2 RMS(Cart)= 0.00851605 RMS(Int)= 0.00026209 Iteration 3 RMS(Cart)= 0.00004337 RMS(Int)= 0.00026166 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00026166 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92584 -0.01042 -0.00317 -0.00725 -0.01042 2.91542 R2 2.57266 0.03118 0.00968 0.00193 0.01160 2.58426 R3 2.71568 -0.01486 -0.00400 -0.00672 -0.01071 2.70497 R4 2.07414 0.00177 0.00068 0.00006 0.00074 2.07488 R5 2.93774 -0.00639 -0.00198 -0.00181 -0.00378 2.93396 R6 2.69420 -0.00258 -0.00045 -0.00160 -0.00205 2.69215 R7 2.07252 0.00520 0.00164 0.00143 0.00307 2.07559 R8 2.92784 -0.01523 -0.00491 -0.00395 -0.00887 2.91897 R9 2.70024 0.00307 0.00095 0.00060 0.00155 2.70179 R10 2.07031 0.00345 0.00107 0.00100 0.00207 2.07238 R11 2.94010 -0.00728 -0.00241 -0.00054 -0.00295 2.93715 R12 2.69854 -0.00117 -0.00031 -0.00039 -0.00070 2.69784 R13 2.07061 0.00377 0.00118 0.00108 0.00225 2.07286 R14 2.92829 -0.00663 -0.00195 -0.00341 -0.00536 2.92293 R15 2.71132 -0.00843 -0.00262 -0.00276 -0.00539 2.70594 R16 2.06900 0.00115 0.00036 0.00033 0.00069 2.06969 R17 2.57877 0.04118 0.01206 0.00434 0.01640 2.59517 R18 2.07156 0.00204 0.00085 -0.00018 0.00067 2.07223 R19 2.06651 0.00216 0.00092 -0.00027 0.00065 2.06716 R20 2.84741 0.08910 0.02434 -0.00012 0.02422 2.87163 R21 1.84637 -0.00715 -0.00216 -0.00087 -0.00303 1.84334 R22 1.84373 -0.00577 -0.00178 -0.00059 -0.00237 1.84136 R23 1.84513 -0.00669 -0.00202 -0.00080 -0.00282 1.84230 R24 2.83506 0.08322 0.02216 0.00076 0.02292 2.85799 R25 2.81860 0.10528 0.02757 -0.00049 0.02708 2.84568 R26 2.76829 0.04060 0.01271 -0.00408 0.00864 2.77693 R27 2.82005 0.10531 0.02743 -0.00007 0.02735 2.84740 R28 1.73126 0.05757 0.01919 -0.00480 0.01439 1.74564 R29 1.72903 0.05926 0.01981 -0.00520 0.01461 1.74364 R30 2.81968 0.10772 0.02815 -0.00046 0.02769 2.84737 R31 2.82057 0.10433 0.02718 -0.00001 0.02717 2.84774 R32 2.76356 0.03792 0.01197 -0.00404 0.00793 2.77149 R33 1.73136 0.05858 0.01961 -0.00511 0.01450 1.74586 R34 1.72869 0.05838 0.01944 -0.00493 0.01451 1.74319 A1 1.95820 -0.01065 -0.00354 -0.00901 -0.01254 1.94566 A2 1.91617 0.00774 0.00207 0.00018 0.00210 1.91827 A3 1.86629 -0.00023 -0.00025 0.00639 0.00616 1.87245 A4 1.90868 -0.00114 0.00012 -0.00726 -0.00716 1.90152 A5 1.88797 0.00573 0.00205 0.00468 0.00675 1.89472 A6 1.92607 -0.00147 -0.00047 0.00562 0.00516 1.93122 A7 1.92468 -0.00624 -0.00172 -0.00734 -0.00911 1.91557 A8 1.92820 -0.00450 -0.00155 -0.00650 -0.00801 1.92018 A9 1.91276 0.00025 -0.00003 -0.00624 -0.00629 1.90647 A10 1.92681 0.00902 0.00284 0.00731 0.01011 1.93692 A11 1.90981 -0.00152 -0.00054 -0.00393 -0.00464 1.90518 A12 1.86046 0.00331 0.00110 0.01738 0.01846 1.87892 A13 1.95975 0.00247 0.00079 0.00024 0.00097 1.96072 A14 1.92673 0.00269 0.00093 0.00165 0.00253 1.92926 A15 1.91065 -0.00105 -0.00035 -0.00310 -0.00351 1.90714 A16 1.92108 -0.00941 -0.00304 -0.01340 -0.01644 1.90464 A17 1.90616 -0.00167 -0.00060 -0.00539 -0.00591 1.90025 A18 1.83524 0.00723 0.00236 0.02126 0.02359 1.85883 A19 1.96146 -0.00197 -0.00063 0.00102 0.00030 1.96177 A20 1.88751 -0.00478 -0.00152 -0.00734 -0.00881 1.87870 A21 1.91719 -0.00180 -0.00063 -0.00985 -0.01046 1.90674 A22 1.91587 0.00364 0.00115 0.00617 0.00733 1.92320 A23 1.92377 0.00086 0.00033 -0.00538 -0.00513 1.91864 A24 1.85464 0.00432 0.00140 0.01625 0.01761 1.87225 A25 2.00698 -0.00608 -0.00192 -0.00629 -0.00820 1.99878 A26 1.91515 0.00507 0.00165 0.00805 0.00965 1.92480 A27 1.88847 -0.00070 -0.00028 -0.00136 -0.00161 1.88685 A28 1.97061 -0.00024 -0.00009 -0.00418 -0.00424 1.96637 A29 1.84964 0.00488 0.00164 0.00511 0.00674 1.85638 A30 1.82032 -0.00274 -0.00095 -0.00093 -0.00186 1.81846 A31 1.94868 -0.01533 -0.00422 -0.01404 -0.01828 1.93040 A32 1.89038 0.00247 0.00035 0.00240 0.00265 1.89304 A33 1.91279 0.00550 0.00140 0.00841 0.00981 1.92260 A34 1.92371 0.00397 0.00133 -0.00412 -0.00286 1.92086 A35 1.91916 0.00522 0.00163 0.00328 0.00496 1.92412 A36 1.86711 -0.00122 -0.00031 0.00494 0.00458 1.87169 A37 2.25664 0.00903 0.00601 -0.01022 -0.00421 2.25243 A38 1.84156 0.00637 0.00195 0.00641 0.00836 1.84992 A39 1.85785 0.00379 0.00111 0.00412 0.00523 1.86308 A40 1.85063 0.00414 0.00118 0.00476 0.00593 1.85656 A41 2.05068 -0.00931 -0.00284 -0.00967 -0.01255 2.03814 A42 2.23629 -0.00029 0.00168 -0.00835 -0.00667 2.22962 A43 1.92150 -0.02095 -0.00656 -0.02225 -0.02970 1.89180 A44 1.93741 0.01239 0.00347 0.01861 0.02233 1.95974 A45 1.90181 -0.01568 -0.00495 -0.01883 -0.02477 1.87704 A46 1.90089 0.01944 0.00619 0.02138 0.02778 1.92868 A47 1.89465 -0.01299 -0.00356 -0.01971 -0.02430 1.87036 A48 1.90703 0.01750 0.00564 0.02025 0.02604 1.93307 A49 2.09920 -0.00854 -0.00062 -0.02197 -0.02259 2.07661 A50 2.10000 -0.01109 -0.00145 -0.02415 -0.02560 2.07440 A51 1.91039 -0.02252 -0.00732 -0.02268 -0.03113 1.87926 A52 1.90782 -0.02284 -0.00723 -0.02362 -0.03198 1.87584 A53 1.95385 0.01846 0.00579 0.02120 0.02732 1.98116 A54 1.89316 -0.01172 -0.00311 -0.02029 -0.02471 1.86845 A55 1.89439 0.01788 0.00558 0.02201 0.02781 1.92220 A56 1.90326 0.02024 0.00654 0.02250 0.02926 1.93252 A57 2.09415 -0.00881 -0.00068 -0.02235 -0.02304 2.07112 A58 2.09852 -0.00904 -0.00098 -0.02102 -0.02201 2.07652 D1 -3.06428 -0.00210 -0.00072 -0.01045 -0.01119 -3.07548 D2 -0.92946 0.00204 0.00066 -0.01057 -0.00990 -0.93937 D3 1.11546 0.00356 0.00106 0.00304 0.00408 1.11953 D4 -0.93807 -0.00531 -0.00149 -0.02567 -0.02718 -0.96525 D5 1.19675 -0.00118 -0.00011 -0.02579 -0.02589 1.17086 D6 -3.04151 0.00035 0.00029 -0.01218 -0.01191 -3.05343 D7 1.15165 -0.00291 -0.00105 -0.01507 -0.01613 1.13552 D8 -2.99672 0.00123 0.00033 -0.01518 -0.01484 -3.01156 D9 -0.95180 0.00276 0.00073 -0.00158 -0.00086 -0.95265 D10 -3.08584 0.00583 0.00198 0.02089 0.02290 -3.06294 D11 1.06686 0.00392 0.00164 0.03179 0.03340 1.10027 D12 -1.03144 0.00294 0.00092 0.02643 0.02734 -1.00410 D13 1.06159 0.00324 0.00083 0.01547 0.01630 1.07789 D14 -3.06607 -0.00573 -0.00214 -0.00049 -0.00264 -3.06872 D15 -0.99125 -0.00029 0.00016 0.00417 0.00432 -0.98693 D16 0.86889 -0.00108 -0.00025 0.00874 0.00840 0.87729 D17 -1.28191 0.00736 0.00244 0.02472 0.02710 -1.25480 D18 2.98907 -0.00229 -0.00072 -0.00010 -0.00088 2.98819 D19 -1.26675 0.00273 0.00094 0.01698 0.01790 -1.24885 D20 2.86564 0.01118 0.00364 0.03295 0.03660 2.90225 D21 0.85343 0.00152 0.00047 0.00813 0.00862 0.86205 D22 2.97410 -0.00567 -0.00172 -0.00610 -0.00785 2.96625 D23 0.82330 0.00278 0.00097 0.00987 0.01086 0.83416 D24 -1.18890 -0.00688 -0.00220 -0.01495 -0.01713 -1.20603 D25 -3.11984 0.00249 0.00063 0.01757 0.01821 -3.10163 D26 -0.98627 -0.00233 -0.00065 0.00884 0.00808 -0.97819 D27 1.08640 0.00269 0.00087 0.01833 0.01930 1.10570 D28 -0.83399 0.00184 0.00057 0.01198 0.01252 -0.82146 D29 1.28360 0.00190 0.00057 0.01536 0.01590 1.29951 D30 -2.98250 0.00342 0.00104 0.02535 0.02639 -2.95612 D31 1.31998 0.00018 0.00010 0.00447 0.00456 1.32454 D32 -2.84561 0.00024 0.00010 0.00785 0.00794 -2.83768 D33 -0.82854 0.00175 0.00058 0.01784 0.01842 -0.81011 D34 -2.95673 0.00270 0.00091 0.01950 0.02041 -2.93632 D35 -0.83914 0.00276 0.00090 0.02289 0.02379 -0.81535 D36 1.17794 0.00427 0.00138 0.03288 0.03428 1.21221 D37 -0.93206 -0.00183 -0.00058 -0.00448 -0.00513 -0.93719 D38 -3.10517 -0.00025 -0.00010 0.00348 0.00332 -3.10186 D39 1.12704 0.00238 0.00079 0.00470 0.00562 1.13265 D40 -1.39196 0.00107 0.00041 -0.01286 -0.01244 -1.40439 D41 0.85194 0.00017 0.00015 -0.01675 -0.01662 0.83532 D42 2.82781 -0.00083 -0.00027 -0.01446 -0.01473 2.81308 D43 2.78994 0.00591 0.00195 -0.00848 -0.00652 2.78342 D44 -1.24935 0.00502 0.00170 -0.01238 -0.01070 -1.26005 D45 0.72652 0.00401 0.00128 -0.01008 -0.00882 0.71771 D46 0.75287 -0.00201 -0.00061 -0.02877 -0.02935 0.72351 D47 2.99677 -0.00291 -0.00086 -0.03266 -0.03354 2.96323 D48 -1.31055 -0.00391 -0.00129 -0.03037 -0.03165 -1.34220 D49 3.10222 0.00067 0.00019 0.00324 0.00344 3.10566 D50 -1.03539 -0.00254 -0.00084 0.00364 0.00270 -1.03269 D51 1.04465 0.00291 0.00096 0.00988 0.01093 1.05558 D52 2.96751 0.00342 0.00111 0.12520 0.12629 3.09379 D53 -1.19443 0.00034 0.00032 0.11279 0.11311 -1.08133 D54 0.83674 0.00327 0.00090 0.12463 0.12556 0.96229 D55 0.75155 0.00183 0.00055 0.12315 0.12368 0.87522 D56 2.87280 -0.00126 -0.00024 0.11074 0.11050 2.98329 D57 -1.37922 0.00168 0.00034 0.12258 0.12294 -1.25627 D58 -1.23059 0.00235 0.00077 0.12334 0.12408 -1.10651 D59 0.89066 -0.00073 -0.00002 0.11093 0.11090 1.00156 D60 2.92183 0.00220 0.00055 0.12277 0.12335 3.04517 D61 -1.00514 0.00169 0.00043 0.00706 0.00753 -0.99761 D62 1.25861 -0.00246 -0.00085 0.00191 0.00107 1.25969 D63 -3.02468 0.00161 0.00050 0.00545 0.00596 -3.01872 D64 -2.99069 -0.00004 -0.00006 0.00832 0.00829 -2.98240 D65 1.19064 0.00428 0.00139 0.01735 0.01870 1.20935 D66 -0.86360 0.00021 0.00000 0.01179 0.01180 -0.85180 D67 3.03268 -0.01963 -0.00627 -0.02269 -0.02818 3.00450 D68 0.96144 0.02153 0.00682 0.02944 0.03548 0.99692 D69 -1.14924 -0.00042 -0.00035 0.00338 0.00303 -1.14622 D70 -3.06355 0.01962 0.00602 0.02813 0.03357 -3.02997 D71 1.11345 0.00104 0.00028 0.00391 0.00421 1.11766 D72 -0.98750 -0.01823 -0.00570 -0.02061 -0.02575 -1.01325 D73 -1.25916 -0.01785 -0.00565 -0.02087 -0.02595 -1.28510 D74 0.86884 -0.00322 -0.00143 0.00189 0.00041 0.86926 D75 2.94361 0.02145 0.00682 0.02711 0.03340 2.97701 D76 2.78645 0.01872 0.00569 0.02321 0.02842 2.81487 D77 -1.40400 -0.02343 -0.00761 -0.02631 -0.03346 -1.43747 D78 0.66689 0.00247 0.00099 -0.00041 0.00060 0.66749 D79 1.21361 0.02358 0.00761 0.02831 0.03529 1.24890 D80 -2.98926 -0.02402 -0.00775 -0.02539 -0.03255 -3.02181 D81 -0.92355 0.00359 0.00142 0.00244 0.00391 -0.91963 D82 -2.91037 -0.02219 -0.00710 -0.02570 -0.03215 -2.94252 D83 1.29089 0.02515 0.00829 0.02733 0.03502 1.32592 D84 -0.76919 -0.00098 -0.00027 -0.00015 -0.00049 -0.76967 Item Value Threshold Converged? Maximum Force 0.107716 0.002500 NO RMS Force 0.022827 0.001667 NO Maximum Displacement 0.738457 0.010000 NO RMS Displacement 0.112252 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542775 0.000000 3 C 2.531762 1.552583 0.000000 4 C 2.929014 2.572868 1.544651 0.000000 5 C 2.438470 2.958572 2.575176 1.554270 0.000000 6 C 3.114085 3.853428 3.333098 2.608400 1.546751 7 O 1.367531 2.407338 3.749841 4.191787 3.599820 8 O 2.431966 1.424622 2.454328 3.103079 3.598551 9 O 3.053913 2.451979 1.429726 2.424324 3.119541 10 O 3.628259 3.075384 2.400146 1.427633 2.446557 11 O 1.431410 2.435791 2.869754 2.451366 1.431921 12 O 3.535327 4.670077 4.497542 3.799943 2.402790 13 P 4.665104 5.863593 5.712177 5.176077 3.876925 14 O 5.437062 6.805886 6.862375 6.236459 4.776925 15 O 4.609660 5.771582 5.751672 5.605968 4.485428 16 O 5.779814 6.774550 6.300801 5.610166 4.511461 17 P 2.607297 3.896481 5.130823 5.372363 4.430882 18 O 3.777227 4.757409 6.178173 6.589901 5.806398 19 O 3.093053 4.441860 5.482362 5.818931 4.806655 20 O 3.249435 4.631414 5.665396 5.502770 4.314765 21 H 1.097981 2.142953 2.769900 3.276855 2.704032 22 H 2.168616 1.098356 2.176281 3.505395 3.928064 23 H 3.476308 2.176476 1.096656 2.164410 3.502884 24 H 3.878859 3.505723 2.169394 1.096912 2.186611 25 H 3.309713 3.855761 3.479124 2.161831 1.095234 26 H 4.113981 4.635346 3.799669 2.854038 2.160839 27 H 2.949908 3.560017 3.033642 2.827113 2.180622 28 H 3.260659 1.935659 2.553668 3.373020 4.210386 29 H 3.317351 2.542444 1.948444 3.261159 3.945467 30 H 4.233108 3.932120 3.241156 1.942489 2.572356 31 H 5.275195 6.735561 7.000123 6.482192 4.986381 32 H 6.488710 7.470122 6.984158 6.393828 5.361025 33 H 4.148384 4.985239 6.443324 6.798594 6.084442 34 H 3.936388 5.335653 6.317604 6.549870 5.414898 6 7 8 9 10 6 C 0.000000 7 O 4.269296 0.000000 8 O 4.834968 2.794088 0.000000 9 O 3.186113 4.304128 3.687464 0.000000 10 O 3.812886 4.640058 2.920577 3.628297 0.000000 11 O 2.479871 2.278241 2.922313 3.579546 2.994615 12 O 1.373307 4.361404 5.580880 4.375169 4.831828 13 P 2.591570 5.338768 6.898799 5.296603 6.299663 14 O 3.782061 5.821639 7.681847 6.620622 7.182690 15 O 3.194575 5.187016 6.966030 5.089797 6.856225 16 O 3.077918 6.634781 7.834175 5.755828 6.756633 17 P 4.831322 1.519601 4.251697 5.528101 5.852628 18 O 6.309285 2.443314 4.845961 6.641957 6.912327 19 O 4.728279 2.440415 5.180108 5.488020 6.599031 20 O 4.768096 2.497673 4.821090 6.187265 5.840985 21 H 2.795309 2.007872 3.350777 2.735476 4.291280 22 H 4.583112 2.707262 2.045729 2.614026 4.071471 23 H 4.329243 4.558868 2.631894 2.034102 2.535864 24 H 2.733874 5.196067 4.114139 2.570539 2.042365 25 H 2.132241 4.281102 4.208150 4.135142 2.545077 26 H 1.096577 5.321297 5.561972 3.568080 4.002924 27 H 1.093894 4.147295 4.770574 2.480516 4.197435 28 H 5.425832 3.698320 0.975452 3.787819 3.053488 29 H 4.017574 4.384253 3.785264 0.974408 4.323183 30 H 3.877775 5.218213 3.772273 4.328891 0.974905 31 H 4.172791 5.445140 7.553341 6.833319 7.371535 32 H 3.877158 7.316032 8.596494 6.299472 7.591615 33 H 6.772244 2.797352 4.804404 7.076507 6.931212 34 H 5.195654 3.294611 6.056865 6.268614 7.342548 11 12 13 14 15 11 O 0.000000 12 O 2.808399 0.000000 13 P 4.192243 1.512381 0.000000 14 O 4.836953 2.447874 1.505868 0.000000 15 O 4.592369 2.476330 1.469486 2.444852 0.000000 16 O 5.205948 2.435512 1.506779 2.424295 2.449327 17 P 3.091887 4.473376 5.165799 5.283093 4.989796 18 O 4.411492 5.977832 6.607070 6.618585 6.321028 19 O 3.729453 4.228808 4.511992 4.678457 3.982969 20 O 3.052810 4.160113 4.901437 4.705375 5.107835 21 H 2.088794 3.174779 4.050616 4.974574 3.740308 22 H 3.374781 5.365957 6.391160 7.374697 6.052879 23 H 3.824405 5.546542 6.767805 7.936945 6.803022 24 H 3.387046 4.044926 5.293102 6.465313 5.775829 25 H 2.004700 2.648744 4.133731 4.803684 5.031567 26 H 3.394725 2.030121 2.962569 4.181007 3.733330 27 H 2.844095 2.030319 2.834893 4.196165 2.907070 28 H 3.766149 6.314270 7.633374 8.508209 7.670042 29 H 4.154228 5.097897 5.914217 7.220206 5.496735 30 H 3.309538 4.791951 6.263548 7.051750 7.012585 31 H 4.774623 2.822570 2.113991 0.923754 2.683980 32 H 6.029615 3.276949 2.112724 2.856052 2.629058 33 H 4.654859 6.487482 7.238803 7.208279 7.078027 34 H 4.396598 4.478130 4.512677 4.422636 3.971895 16 17 18 19 20 16 O 0.000000 17 P 6.611919 0.000000 18 O 8.075220 1.506766 0.000000 19 O 5.983320 1.506960 2.423453 0.000000 20 O 6.315638 1.466612 2.437750 2.446661 0.000000 21 H 5.159495 2.882679 4.124620 2.791452 3.644456 22 H 7.331581 4.144031 4.793465 4.503874 5.151659 23 H 7.267693 6.016553 6.930476 6.449701 6.586387 24 H 5.429970 6.324278 7.596952 6.621382 6.420940 25 H 4.639391 4.940752 6.296811 5.447364 4.504256 26 H 2.888130 5.915791 7.394818 5.803403 5.770630 27 H 3.364175 4.804423 6.224590 4.489391 5.056371 28 H 8.470948 5.178507 5.693209 6.044020 5.795229 29 H 6.457502 5.636945 6.594244 5.533647 6.495829 30 H 6.602184 6.277194 7.398846 7.030609 6.045918 31 H 3.282052 4.702020 5.943949 4.078415 4.094877 32 H 0.922692 7.238307 8.665566 6.460200 7.011302 33 H 8.686284 2.111740 0.923871 3.282221 2.688138 34 H 6.002556 2.113928 2.811080 0.922457 2.656670 21 22 23 24 25 21 H 0.000000 22 H 2.427108 0.000000 23 H 3.789528 2.560737 0.000000 24 H 4.016480 4.308106 2.550945 0.000000 25 H 3.692091 4.890477 4.268011 2.609038 0.000000 26 H 3.817961 5.378555 4.648424 2.556436 2.420589 27 H 2.317534 4.064135 4.039768 2.936702 3.047949 28 H 4.055594 2.280550 2.307946 4.244614 4.817563 29 H 2.944588 2.278268 2.287429 3.490292 4.993034 30 H 4.866066 4.967887 3.441783 2.262719 2.259039 31 H 4.859490 7.258714 8.090012 6.850204 5.057216 32 H 5.772260 7.942565 7.936081 6.161592 5.543963 33 H 4.686979 5.090835 7.115116 7.850081 6.478293 34 H 3.594376 5.420783 7.312559 7.309297 5.961366 26 27 28 29 30 26 H 0.000000 27 H 1.763551 0.000000 28 H 6.041140 5.294704 0.000000 29 H 4.479552 3.199207 3.786202 0.000000 30 H 3.898946 4.476410 3.972793 5.115110 0.000000 31 H 4.751772 4.525891 8.428812 7.357827 7.301164 32 H 3.662233 3.991884 9.215951 6.935746 7.465353 33 H 7.833778 6.776927 5.628295 7.051446 7.396585 34 H 6.231576 5.019573 6.939113 6.346564 7.700795 31 32 33 34 31 H 0.000000 32 H 3.687029 0.000000 33 H 6.540844 9.327938 0.000000 34 H 3.707218 6.411196 3.657971 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.381335 0.101408 0.352583 2 6 0 2.508735 -0.870288 0.758699 3 6 0 1.961750 -2.322871 0.795082 4 6 0 1.200496 -2.696122 -0.496089 5 6 0 0.187166 -1.598264 -0.924606 6 6 0 -1.156049 -1.630120 -0.158318 7 8 0 1.844672 1.382038 0.228297 8 8 0 3.599749 -0.758776 -0.150587 9 8 0 1.096289 -2.504973 1.918440 10 8 0 2.168577 -2.901790 -1.524999 11 8 0 0.809541 -0.309040 -0.893819 12 8 0 -1.963933 -0.593175 -0.555862 13 15 0 -3.268343 -0.145308 0.064802 14 8 0 -3.866015 0.927003 -0.807308 15 8 0 -3.091957 0.347023 1.438078 16 8 0 -4.212112 -1.319543 0.035574 17 15 0 1.069569 2.656910 -0.059980 18 8 0 2.019707 3.815599 0.098204 19 8 0 0.017662 2.798724 1.009743 20 8 0 0.460166 2.682224 -1.393747 21 1 0 0.627602 0.078371 1.150654 22 1 0 2.878018 -0.599064 1.756924 23 1 0 2.796940 -3.020874 0.928893 24 1 0 0.678096 -3.648788 -0.345290 25 1 0 -0.056529 -1.753591 -1.981026 26 1 0 -1.648285 -2.589023 -0.360033 27 1 0 -0.976463 -1.578284 0.919488 28 1 0 4.257646 -1.419167 0.136749 29 1 0 1.596782 -2.226049 2.706589 30 1 0 1.671830 -3.168092 -2.320466 31 1 0 -3.487819 1.769779 -0.803084 32 1 0 -4.946344 -1.314704 0.594359 33 1 0 2.676813 3.940106 -0.539172 34 1 0 -0.646056 3.430375 0.902867 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3185469 0.2443996 0.1613465 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2283.2695514593 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.47160103 A.U. after 12 cycles Convg = 0.4707D-08 -V/T = 2.0059 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.091058096 RMS 0.018949387 Step number 3 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00254 0.00413 0.00481 0.01211 0.01313 Eigenvalues --- 0.01333 0.01338 0.02405 0.02450 0.02920 Eigenvalues --- 0.03224 0.04312 0.04452 0.04579 0.04748 Eigenvalues --- 0.05083 0.05175 0.05236 0.05283 0.05486 Eigenvalues --- 0.05504 0.05518 0.05524 0.05632 0.05909 Eigenvalues --- 0.06223 0.06629 0.06657 0.06879 0.07331 Eigenvalues --- 0.07396 0.09137 0.10259 0.11091 0.11683 Eigenvalues --- 0.13354 0.13970 0.14114 0.14602 0.14777 Eigenvalues --- 0.15050 0.15274 0.15370 0.15873 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.16077 Eigenvalues --- 0.16780 0.17179 0.18822 0.19740 0.20591 Eigenvalues --- 0.21795 0.22251 0.22272 0.22312 0.22362 Eigenvalues --- 0.24968 0.25405 0.25535 0.26448 0.26650 Eigenvalues --- 0.27304 0.27395 0.34093 0.34281 0.34331 Eigenvalues --- 0.34385 0.34402 0.34409 0.34604 0.37421 Eigenvalues --- 0.38279 0.41186 0.41416 0.41431 0.51189 Eigenvalues --- 0.51366 0.51603 0.55283 0.56505 0.69275 Eigenvalues --- 0.76803 0.77078 0.77382 0.81450 0.91246 Eigenvalues --- 0.93818 0.99450 0.99900 1.00079 1.00273 Eigenvalues --- 1.029971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.817 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 4.96866 -3.96866 Cosine: 0.817 > 0.500 Length: 1.222 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.290 Iteration 1 RMS(Cart)= 0.21684491 RMS(Int)= 0.00634744 Iteration 2 RMS(Cart)= 0.01450059 RMS(Int)= 0.00069714 Iteration 3 RMS(Cart)= 0.00009658 RMS(Int)= 0.00069607 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00069607 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91542 -0.00752 -0.01198 -0.00356 -0.01554 2.89988 R2 2.58426 0.02552 0.01333 0.00688 0.02021 2.60447 R3 2.70497 -0.01229 -0.01230 -0.00867 -0.02087 2.68410 R4 2.07488 0.00115 0.00085 -0.00088 -0.00004 2.07485 R5 2.93396 -0.00434 -0.00434 0.00367 -0.00061 2.93335 R6 2.69215 -0.00411 -0.00236 -0.00818 -0.01053 2.68161 R7 2.07559 0.00430 0.00353 0.00186 0.00539 2.08098 R8 2.91897 -0.01114 -0.01019 0.00633 -0.00394 2.91503 R9 2.70179 0.00143 0.00178 -0.00299 -0.00121 2.70058 R10 2.07238 0.00275 0.00238 0.00083 0.00321 2.07559 R11 2.93715 -0.00565 -0.00339 0.00350 0.00009 2.93723 R12 2.69784 -0.00171 -0.00081 -0.00307 -0.00388 2.69396 R13 2.07286 0.00295 0.00259 0.00065 0.00324 2.07610 R14 2.92293 -0.00706 -0.00616 -0.01157 -0.01773 2.90521 R15 2.70594 -0.00683 -0.00619 -0.00353 -0.00978 2.69615 R16 2.06969 0.00095 0.00079 0.00039 0.00119 2.07088 R17 2.59517 0.03526 0.01884 0.01361 0.03246 2.62763 R18 2.07223 0.00163 0.00077 0.00024 0.00102 2.07325 R19 2.06716 0.00129 0.00075 -0.00161 -0.00086 2.06630 R20 2.87163 0.07464 0.02783 0.01801 0.04583 2.91746 R21 1.84334 -0.00565 -0.00348 -0.00116 -0.00465 1.83869 R22 1.84136 -0.00440 -0.00272 -0.00046 -0.00318 1.83818 R23 1.84230 -0.00525 -0.00325 -0.00100 -0.00424 1.83806 R24 2.85799 0.07026 0.02634 0.01773 0.04407 2.90206 R25 2.84568 0.08849 0.03111 0.02055 0.05166 2.89734 R26 2.77693 0.02926 0.00992 0.00013 0.01005 2.78697 R27 2.84740 0.08937 0.03143 0.02194 0.05337 2.90077 R28 1.74564 0.04917 0.01653 0.01353 0.03006 1.77570 R29 1.74364 0.04970 0.01679 0.01207 0.02886 1.77249 R30 2.84737 0.09106 0.03182 0.02177 0.05359 2.90096 R31 2.84774 0.08735 0.03122 0.02002 0.05124 2.89898 R32 2.77149 0.02752 0.00912 0.00039 0.00951 2.78100 R33 1.74586 0.04906 0.01666 0.01183 0.02849 1.77435 R34 1.74319 0.04942 0.01667 0.01280 0.02947 1.77266 A1 1.94566 -0.00569 -0.01441 0.02851 0.01455 1.96021 A2 1.91827 0.00605 0.00241 -0.00366 -0.00261 1.91566 A3 1.87245 -0.00037 0.00708 -0.00150 0.00580 1.87825 A4 1.90152 -0.00208 -0.00823 -0.00133 -0.00922 1.89230 A5 1.89472 0.00319 0.00776 -0.01725 -0.00969 1.88503 A6 1.93122 -0.00113 0.00592 -0.00492 0.00135 1.93257 A7 1.91557 -0.00530 -0.01047 -0.01380 -0.02497 1.89061 A8 1.92018 -0.00338 -0.00921 0.00067 -0.00846 1.91172 A9 1.90647 0.00039 -0.00723 0.00353 -0.00343 1.90303 A10 1.93692 0.00727 0.01162 0.00566 0.01730 1.95421 A11 1.90518 -0.00128 -0.00533 0.00049 -0.00530 1.89988 A12 1.87892 0.00239 0.02121 0.00384 0.02485 1.90377 A13 1.96072 0.00224 0.00111 0.01003 0.01042 1.97114 A14 1.92926 0.00163 0.00291 -0.00504 -0.00188 1.92739 A15 1.90714 -0.00056 -0.00403 0.00394 -0.00008 1.90706 A16 1.90464 -0.00721 -0.01889 -0.00468 -0.02364 1.88100 A17 1.90025 -0.00145 -0.00679 -0.00192 -0.00811 1.89214 A18 1.85883 0.00551 0.02711 -0.00299 0.02390 1.88273 A19 1.96177 -0.00201 0.00035 0.00837 0.00734 1.96911 A20 1.87870 -0.00360 -0.01013 -0.00304 -0.01270 1.86600 A21 1.90674 -0.00119 -0.01201 -0.00223 -0.01384 1.89289 A22 1.92320 0.00309 0.00843 0.00198 0.01092 1.93412 A23 1.91864 0.00075 -0.00589 -0.00321 -0.00896 1.90968 A24 1.87225 0.00311 0.02023 -0.00236 0.01754 1.88978 A25 1.99878 -0.00288 -0.00943 0.01448 0.00510 2.00388 A26 1.92480 0.00438 0.01109 0.00782 0.01834 1.94314 A27 1.88685 -0.00058 -0.00185 0.00790 0.00639 1.89325 A28 1.96637 -0.00219 -0.00487 -0.01881 -0.02337 1.94300 A29 1.85638 0.00307 0.00774 -0.01039 -0.00292 1.85345 A30 1.81846 -0.00173 -0.00214 -0.00218 -0.00440 1.81406 A31 1.93040 -0.01492 -0.02100 -0.02588 -0.04697 1.88343 A32 1.89304 0.00324 0.00305 0.01920 0.02219 1.91523 A33 1.92260 0.00444 0.01127 -0.00501 0.00583 1.92843 A34 1.92086 0.00433 -0.00328 0.01787 0.01480 1.93566 A35 1.92412 0.00480 0.00570 -0.00659 -0.00116 1.92296 A36 1.87169 -0.00142 0.00526 0.00188 0.00686 1.87855 A37 2.25243 -0.00070 -0.00484 -0.04930 -0.05415 2.19828 A38 1.84992 0.00518 0.00960 0.00389 0.01349 1.86341 A39 1.86308 0.00323 0.00601 0.00377 0.00978 1.87286 A40 1.85656 0.00361 0.00682 0.00496 0.01178 1.86834 A41 2.03814 -0.00696 -0.01441 -0.01164 -0.02695 2.01119 A42 2.22962 0.00035 -0.00766 0.00026 -0.00741 2.22221 A43 1.89180 -0.01798 -0.03413 -0.01202 -0.04821 1.84359 A44 1.95974 0.01018 0.02565 0.00652 0.03278 1.99252 A45 1.87704 -0.01275 -0.02846 -0.00220 -0.03308 1.84396 A46 1.92868 0.01520 0.03192 0.00403 0.03645 1.96513 A47 1.87036 -0.01008 -0.02792 0.00121 -0.02923 1.84113 A48 1.93307 0.01322 0.02992 0.00180 0.03202 1.96510 A49 2.07661 -0.00735 -0.02595 -0.01445 -0.04040 2.03621 A50 2.07440 -0.00925 -0.02942 -0.01435 -0.04377 2.03063 A51 1.87926 -0.01791 -0.03577 -0.00085 -0.03926 1.84000 A52 1.87584 -0.02061 -0.03675 -0.01946 -0.05854 1.81730 A53 1.98116 0.01463 0.03139 0.00259 0.03478 2.01595 A54 1.86845 -0.00847 -0.02840 0.00888 -0.02273 1.84572 A55 1.92220 0.01360 0.03196 0.00406 0.03625 1.95846 A56 1.93252 0.01595 0.03363 0.00464 0.03871 1.97123 A57 2.07112 -0.00732 -0.02647 -0.01241 -0.03887 2.03225 A58 2.07652 -0.00606 -0.02529 0.00145 -0.02384 2.05268 D1 -3.07548 -0.00195 -0.01286 -0.05346 -0.06630 3.14141 D2 -0.93937 0.00143 -0.01138 -0.05504 -0.06635 -1.00572 D3 1.11953 0.00259 0.00469 -0.04787 -0.04319 1.07635 D4 -0.96525 -0.00423 -0.03124 -0.03887 -0.07014 -1.03539 D5 1.17086 -0.00085 -0.02975 -0.04045 -0.07020 1.10066 D6 -3.05343 0.00031 -0.01369 -0.03328 -0.04704 -3.10046 D7 1.13552 -0.00235 -0.01853 -0.04782 -0.06652 1.06900 D8 -3.01156 0.00103 -0.01705 -0.04940 -0.06657 -3.07813 D9 -0.95265 0.00219 -0.00099 -0.04222 -0.04341 -0.99607 D10 -3.06294 0.00536 0.02631 0.04264 0.06853 -2.99440 D11 1.10027 0.00284 0.03838 0.02978 0.06872 1.16899 D12 -1.00410 0.00354 0.03141 0.04684 0.07812 -0.92598 D13 1.07789 0.00277 0.01873 0.04548 0.06400 1.14189 D14 -3.06872 -0.00178 -0.00304 0.07762 0.07439 -2.99433 D15 -0.98693 0.00015 0.00496 0.05263 0.05765 -0.92929 D16 0.87729 -0.00094 0.00965 -0.00924 -0.00046 0.87683 D17 -1.25480 0.00562 0.03114 -0.00662 0.02406 -1.23074 D18 2.98819 -0.00169 -0.00101 -0.00239 -0.00394 2.98424 D19 -1.24885 0.00208 0.02056 -0.00452 0.01575 -1.23310 D20 2.90225 0.00864 0.04206 -0.00189 0.04028 2.94252 D21 0.86205 0.00133 0.00990 0.00233 0.01227 0.87432 D22 2.96625 -0.00445 -0.00902 -0.01297 -0.02235 2.94390 D23 0.83416 0.00210 0.01247 -0.01034 0.00217 0.83634 D24 -1.20603 -0.00520 -0.01968 -0.00611 -0.02583 -1.23187 D25 -3.10163 0.00234 0.02092 0.03563 0.05691 -3.04472 D26 -0.97819 -0.00178 0.00928 0.02245 0.03112 -0.94707 D27 1.10570 0.00237 0.02218 0.02872 0.05116 1.15686 D28 -0.82146 0.00172 0.01439 0.04783 0.06206 -0.75940 D29 1.29951 0.00188 0.01827 0.05348 0.07163 1.37113 D30 -2.95612 0.00297 0.03032 0.04785 0.07831 -2.87781 D31 1.32454 0.00016 0.00524 0.04487 0.04984 1.37438 D32 -2.83768 0.00032 0.00912 0.05052 0.05940 -2.77827 D33 -0.81011 0.00141 0.02117 0.04489 0.06608 -0.74403 D34 -2.93632 0.00197 0.02346 0.03768 0.06102 -2.87530 D35 -0.81535 0.00213 0.02734 0.04332 0.07059 -0.74476 D36 1.21221 0.00322 0.03938 0.03770 0.07727 1.28948 D37 -0.93719 -0.00148 -0.00590 -0.00444 -0.01069 -0.94788 D38 -3.10186 -0.00044 0.00381 -0.01051 -0.00657 -3.10843 D39 1.13265 0.00197 0.00645 -0.00422 0.00246 1.13511 D40 -1.40439 0.00115 -0.01429 -0.03938 -0.05354 -1.45793 D41 0.83532 -0.00043 -0.01910 -0.04645 -0.06549 0.76983 D42 2.81308 -0.00054 -0.01693 -0.04071 -0.05752 2.75556 D43 2.78342 0.00493 -0.00749 -0.04244 -0.04989 2.73353 D44 -1.26005 0.00334 -0.01230 -0.04951 -0.06184 -1.32189 D45 0.71771 0.00324 -0.01013 -0.04377 -0.05386 0.66384 D46 0.72351 -0.00121 -0.03373 -0.03879 -0.07258 0.65093 D47 2.96323 -0.00280 -0.03854 -0.04585 -0.08453 2.87869 D48 -1.34220 -0.00290 -0.03637 -0.04012 -0.07656 -1.41876 D49 3.10566 0.00076 0.00395 0.00342 0.00785 3.11351 D50 -1.03269 -0.00213 0.00310 0.01299 0.01537 -1.01732 D51 1.05558 0.00239 0.01256 0.00882 0.02162 1.07720 D52 3.09379 0.00165 0.14511 -0.27079 -0.12584 2.96795 D53 -1.08133 -0.00009 0.12996 -0.25241 -0.12286 -1.20419 D54 0.96229 0.00259 0.14427 -0.24177 -0.09774 0.86455 D55 0.87522 -0.00005 0.14211 -0.27761 -0.13511 0.74012 D56 2.98329 -0.00179 0.12696 -0.25923 -0.13212 2.85117 D57 -1.25627 0.00090 0.14127 -0.24859 -0.10701 -1.36328 D58 -1.10651 0.00133 0.14257 -0.25949 -0.11682 -1.22334 D59 1.00156 -0.00041 0.12743 -0.24111 -0.11384 0.88771 D60 3.04517 0.00227 0.14173 -0.23047 -0.08872 2.95645 D61 -0.99761 0.00131 0.00865 0.00229 0.01170 -0.98592 D62 1.25969 -0.00070 0.00123 0.01312 0.01468 1.27437 D63 -3.01872 0.00090 0.00685 -0.00931 -0.00191 -3.02063 D64 -2.98240 0.00119 0.00953 0.05075 0.06013 -2.92227 D65 1.20935 0.00387 0.02149 0.03186 0.05332 1.26266 D66 -0.85180 0.00002 0.01356 0.02262 0.03635 -0.81545 D67 3.00450 -0.01386 -0.03238 0.00142 -0.02889 2.97561 D68 0.99692 0.01514 0.04077 0.00122 0.03982 1.03674 D69 -1.14622 0.00012 0.00348 0.00764 0.01122 -1.13499 D70 -3.02997 0.01365 0.03857 -0.01403 0.02291 -3.00706 D71 1.11766 0.00032 0.00484 -0.01501 -0.01007 1.10759 D72 -1.01325 -0.01394 -0.02958 -0.01987 -0.04792 -1.06117 D73 -1.28510 -0.01308 -0.02981 -0.00124 -0.02946 -1.31457 D74 0.86926 -0.00258 0.00048 0.00147 0.00178 0.87103 D75 2.97701 0.01610 0.03838 0.00676 0.04371 3.02072 D76 2.81487 0.01420 0.03265 0.00325 0.03471 2.84958 D77 -1.43747 -0.01819 -0.03845 -0.01121 -0.04851 -1.48598 D78 0.66749 0.00175 0.00069 -0.00450 -0.00376 0.66373 D79 1.24890 0.01832 0.04055 0.01396 0.05312 1.30202 D80 -3.02181 -0.01855 -0.03741 -0.00456 -0.04076 -3.06257 D81 -0.91963 0.00337 0.00450 0.00874 0.01342 -0.90622 D82 -2.94252 -0.01521 -0.03694 0.02122 -0.01395 -2.95646 D83 1.32592 0.01979 0.04024 0.02732 0.06610 1.39202 D84 -0.76967 -0.00065 -0.00056 0.01428 0.01342 -0.75626 Item Value Threshold Converged? Maximum Force 0.091058 0.002500 NO RMS Force 0.018949 0.001667 NO Maximum Displacement 0.955697 0.010000 NO RMS Displacement 0.222514 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534552 0.000000 3 C 2.502422 1.552262 0.000000 4 C 2.905329 2.579817 1.542567 0.000000 5 C 2.404327 2.947897 2.579792 1.554317 0.000000 6 C 3.056431 3.857686 3.368922 2.604817 1.537370 7 O 1.378228 2.420790 3.746449 4.206443 3.575739 8 O 2.413453 1.419049 2.463994 3.117160 3.549236 9 O 3.005515 2.449602 1.429086 2.401589 3.131843 10 O 3.671857 3.113792 2.385655 1.425580 2.454201 11 O 1.420364 2.417849 2.865665 2.462726 1.426743 12 O 3.339235 4.546770 4.457376 3.777365 2.368942 13 P 4.434783 5.719946 5.676874 5.172174 3.863621 14 O 5.145582 6.584192 6.776217 6.199769 4.727291 15 O 4.416345 5.639899 5.704030 5.587675 4.492730 16 O 5.621239 6.734960 6.373768 5.668964 4.512729 17 P 2.604131 3.912601 5.101399 5.358282 4.370701 18 O 3.783673 4.787359 6.177063 6.616926 5.775868 19 O 3.034260 4.340746 5.312264 5.695969 4.724117 20 O 3.267759 4.687914 5.676395 5.529413 4.267052 21 H 1.097962 2.140135 2.707087 3.193936 2.641360 22 H 2.160978 1.101206 2.174169 3.507709 3.922147 23 H 3.453524 2.177393 1.098354 2.157811 3.497283 24 H 3.816822 3.497511 2.158571 1.098626 2.181332 25 H 3.281414 3.834240 3.476986 2.167107 1.095861 26 H 4.088525 4.709750 3.934677 2.926878 2.169382 27 H 2.948328 3.607624 3.068183 2.789509 2.176242 28 H 3.246247 1.938289 2.563955 3.365909 4.149620 29 H 3.282644 2.551711 1.953349 3.246582 3.958678 30 H 4.271308 3.962673 3.232670 1.947148 2.583973 31 H 4.922667 6.427995 6.834587 6.389434 4.904741 32 H 6.337772 7.446240 7.078905 6.470832 5.378154 33 H 4.160308 5.048544 6.487252 6.860475 6.053138 34 H 3.886157 5.245984 6.142936 6.421404 5.328539 6 7 8 9 10 6 C 0.000000 7 O 4.179590 0.000000 8 O 4.795546 2.828503 0.000000 9 O 3.247329 4.253522 3.694200 0.000000 10 O 3.802572 4.757415 2.986506 3.593221 0.000000 11 O 2.448364 2.270264 2.855146 3.576576 3.053793 12 O 1.390482 4.081162 5.400865 4.374483 4.814232 13 P 2.623208 4.966729 6.701704 5.297871 6.303959 14 O 3.799075 5.346224 7.375036 6.593333 7.148035 15 O 3.255564 4.847622 6.793787 5.065396 6.852306 16 O 3.100482 6.342304 7.735727 5.881981 6.800510 17 P 4.631770 1.543855 4.329631 5.410748 5.984466 18 O 6.144555 2.449644 4.956377 6.546172 7.098152 19 O 4.515009 2.427490 5.152886 5.205747 6.614817 20 O 4.518885 2.550655 4.951422 6.092879 6.042497 21 H 2.708219 2.010096 3.340483 2.643301 4.271153 22 H 4.597660 2.700244 2.061037 2.608161 4.101862 23 H 4.367757 4.570946 2.652712 2.052346 2.483066 24 H 2.701521 5.168218 4.142323 2.502816 2.054648 25 H 2.122309 4.266766 4.136463 4.148180 2.544347 26 H 1.097115 5.252563 5.588213 3.744657 4.030037 27 H 1.093439 4.118166 4.784119 2.528941 4.166974 28 H 5.398056 3.739351 0.972993 3.816837 3.050826 29 H 4.075893 4.338585 3.810645 0.972723 4.301210 30 H 3.860862 5.328509 3.816047 4.301064 0.972661 31 H 4.175073 4.886481 7.153186 6.729341 7.286160 32 H 3.915008 7.015238 8.515956 6.448443 7.654546 33 H 6.605475 2.800840 4.951749 7.031495 7.159612 34 H 4.939750 3.298565 6.054421 5.958618 7.370801 11 12 13 14 15 11 O 0.000000 12 O 2.662674 0.000000 13 P 4.047720 1.535703 0.000000 14 O 4.623813 2.444961 1.533206 0.000000 15 O 4.502666 2.527367 1.474804 2.502643 0.000000 16 O 5.090768 2.446754 1.535021 2.442134 2.504139 17 P 3.087464 4.054102 4.568437 4.566177 4.422512 18 O 4.416349 5.584074 6.006095 5.856279 5.728380 19 O 3.740726 3.894913 3.970003 4.161169 3.380107 20 O 3.079174 3.658020 4.193181 3.810585 4.481578 21 H 2.080113 2.982278 3.817230 4.728004 3.543485 22 H 3.359552 5.242768 6.231384 7.135359 5.894975 23 H 3.809987 5.515086 6.751165 7.860969 6.769465 24 H 3.383173 4.040477 5.309457 6.475993 5.744025 25 H 1.997425 2.658149 4.171739 4.806125 5.084863 26 H 3.369220 2.055671 3.023805 4.214585 3.820913 27 H 2.864139 2.043993 2.847724 4.220185 2.958880 28 H 3.692555 6.158009 7.473521 8.237498 7.533380 29 H 4.154751 5.076866 5.881476 7.153436 5.436633 30 H 3.370454 4.799788 6.301351 7.061930 7.038879 31 H 4.520293 2.805969 2.127636 0.939659 2.728461 32 H 5.927435 3.296954 2.124621 2.872664 2.664035 33 H 4.640083 6.067698 6.620393 6.385004 6.490968 34 H 4.421233 4.108392 3.860763 3.811457 3.220258 16 17 18 19 20 16 O 0.000000 17 P 6.072476 0.000000 18 O 7.530652 1.535123 0.000000 19 O 5.476079 1.534075 2.447171 0.000000 20 O 5.628209 1.471644 2.496069 2.505840 0.000000 21 H 4.990752 2.822934 4.089117 2.655468 3.572499 22 H 7.295374 4.136132 4.788126 4.352556 5.180177 23 H 7.375435 6.015770 6.963903 6.292191 6.631805 24 H 5.519681 6.241722 7.562963 6.401239 6.376737 25 H 4.654335 4.911348 6.294980 5.430424 4.495720 26 H 2.937012 5.703232 7.222920 5.563535 5.478610 27 H 3.383443 4.655420 6.109917 4.269259 4.859933 28 H 8.421682 5.261695 5.819196 6.008554 5.923753 29 H 6.563169 5.525903 6.495548 5.235090 6.409869 30 H 6.653507 6.405440 7.583446 7.065805 6.246496 31 H 3.309393 3.903186 5.080077 3.552514 3.117807 32 H 0.937962 6.663656 8.068738 5.898432 6.283749 33 H 8.123765 2.126446 0.938945 3.313145 2.729066 34 H 5.355874 2.137093 2.850964 0.938054 2.711630 21 22 23 24 25 21 H 0.000000 22 H 2.439152 0.000000 23 H 3.740408 2.568657 0.000000 24 H 3.867916 4.287081 2.564050 0.000000 25 H 3.642022 4.875007 4.248802 2.639339 0.000000 26 H 3.757344 5.471859 4.798639 2.631910 2.387774 27 H 2.280028 4.125907 4.075982 2.813711 3.038035 28 H 4.053661 2.326630 2.330199 4.268044 4.722018 29 H 2.881609 2.283415 2.315403 3.430501 5.005006 30 H 4.840551 4.993148 3.399776 2.293018 2.268585 31 H 4.575703 6.923611 7.924200 6.805710 5.040949 32 H 5.610732 7.920331 8.072839 6.267039 5.574800 33 H 4.662917 5.130486 7.203779 7.865234 6.461898 34 H 3.447884 5.277370 7.152194 7.067322 5.952236 26 27 28 29 30 26 H 0.000000 27 H 1.768063 0.000000 28 H 6.091275 5.320078 0.000000 29 H 4.649464 3.261053 3.845973 0.000000 30 H 3.894615 4.431947 3.951002 5.097113 0.000000 31 H 4.773008 4.536988 8.059519 7.206662 7.273601 32 H 3.733580 4.025030 9.192493 7.064006 7.534737 33 H 7.663303 6.675782 5.799744 7.012059 7.615464 34 H 5.924539 4.741225 6.925524 6.019025 7.750707 31 32 33 34 31 H 0.000000 32 H 3.715781 0.000000 33 H 5.604289 8.717744 0.000000 34 H 3.117566 5.678155 3.708915 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.262373 0.552801 0.279121 2 6 0 2.694728 0.176797 0.681398 3 6 0 2.771056 -1.366581 0.828633 4 6 0 2.195122 -2.116017 -0.390448 5 6 0 0.859436 -1.504453 -0.898222 6 6 0 -0.394701 -1.979877 -0.146812 7 8 0 1.102026 1.913019 0.125471 8 8 0 3.604369 0.662703 -0.293358 9 8 0 2.047933 -1.793779 1.984868 10 8 0 3.190601 -2.076073 -1.410106 11 8 0 0.926201 -0.080114 -0.947190 12 8 0 -1.462836 -1.187993 -0.553563 13 15 0 -2.851578 -1.093056 0.095102 14 8 0 -3.694113 -0.235313 -0.856282 15 8 0 -2.839728 -0.566350 1.472594 16 8 0 -3.446322 -2.505553 0.008953 17 15 0 -0.237550 2.648907 -0.092462 18 8 0 0.090872 4.142606 0.040230 19 8 0 -1.066404 2.292902 1.148363 20 8 0 -0.931464 2.341748 -1.353363 21 1 0 0.593250 0.220970 1.083909 22 1 0 2.927875 0.638977 1.653348 23 1 0 3.819719 -1.666994 0.956849 24 1 0 2.032521 -3.165352 -0.108607 25 1 0 0.718580 -1.798225 -1.944534 26 1 0 -0.583024 -3.036983 -0.372029 27 1 0 -0.249978 -1.892050 0.933443 28 1 0 4.484260 0.327710 -0.047824 29 1 0 2.395618 -1.295103 2.744229 30 1 0 2.839682 -2.570386 -2.170751 31 1 0 -3.527062 0.689358 -0.850178 32 1 0 -4.179375 -2.683272 0.566467 33 1 0 0.544581 4.536596 -0.681252 34 1 0 -1.976897 2.518540 1.142384 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3354633 0.2582546 0.1722144 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2312.6581001590 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.51774416 A.U. after 15 cycles Convg = 0.5290D-08 -V/T = 2.0062 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.061091917 RMS 0.012883974 Step number 4 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.92D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00293 0.00377 0.00467 0.01179 0.01311 Eigenvalues --- 0.01330 0.01333 0.01943 0.02457 0.02916 Eigenvalues --- 0.03279 0.04284 0.04474 0.04601 0.04784 Eigenvalues --- 0.05140 0.05213 0.05287 0.05401 0.05470 Eigenvalues --- 0.05504 0.05522 0.05560 0.05630 0.05783 Eigenvalues --- 0.06045 0.06518 0.06784 0.06855 0.07384 Eigenvalues --- 0.07424 0.09158 0.10301 0.11048 0.11462 Eigenvalues --- 0.12523 0.13850 0.14404 0.14520 0.14880 Eigenvalues --- 0.14912 0.15096 0.15428 0.15981 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16047 0.16308 Eigenvalues --- 0.16702 0.17159 0.19147 0.19742 0.20652 Eigenvalues --- 0.21885 0.21911 0.22050 0.22117 0.22210 Eigenvalues --- 0.25137 0.25491 0.26046 0.26441 0.26697 Eigenvalues --- 0.27383 0.27949 0.34093 0.34282 0.34331 Eigenvalues --- 0.34393 0.34403 0.34424 0.34611 0.37825 Eigenvalues --- 0.38243 0.41202 0.41418 0.41467 0.51207 Eigenvalues --- 0.51380 0.51612 0.56170 0.56791 0.76647 Eigenvalues --- 0.77068 0.77373 0.79931 0.81919 0.91532 Eigenvalues --- 0.93955 0.99449 0.99916 1.00124 1.00276 Eigenvalues --- 1.045961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.820 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.42473 -2.42473 Cosine: 0.820 > 0.500 Length: 1.218 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.149 Iteration 1 RMS(Cart)= 0.30238994 RMS(Int)= 0.02237706 Iteration 2 RMS(Cart)= 0.08503453 RMS(Int)= 0.00180443 Iteration 3 RMS(Cart)= 0.00337807 RMS(Int)= 0.00074389 Iteration 4 RMS(Cart)= 0.00000646 RMS(Int)= 0.00074389 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074389 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89988 -0.00478 -0.00561 -0.01212 -0.01791 2.88197 R2 2.60447 0.02032 0.00730 0.01221 0.01951 2.62399 R3 2.68410 -0.00467 -0.00754 -0.00666 -0.01412 2.66998 R4 2.07485 0.00079 -0.00001 -0.00007 -0.00008 2.07476 R5 2.93335 -0.00255 -0.00022 -0.00138 -0.00156 2.93179 R6 2.68161 -0.00315 -0.00380 -0.00583 -0.00964 2.67198 R7 2.08098 0.00263 0.00195 0.00212 0.00407 2.08505 R8 2.91503 -0.00795 -0.00142 0.00064 -0.00080 2.91423 R9 2.70058 0.00103 -0.00044 -0.00074 -0.00118 2.69941 R10 2.07559 0.00172 0.00116 0.00128 0.00244 2.07802 R11 2.93723 -0.00540 0.00003 0.00301 0.00315 2.94038 R12 2.69396 -0.00073 -0.00140 -0.00147 -0.00287 2.69109 R13 2.07610 0.00200 0.00117 0.00149 0.00266 2.07876 R14 2.90521 -0.00038 -0.00640 -0.00068 -0.00708 2.89813 R15 2.69615 -0.00478 -0.00353 -0.00374 -0.00732 2.68883 R16 2.07088 0.00059 0.00043 0.00048 0.00091 2.07179 R17 2.62763 0.02264 0.01172 0.01433 0.02606 2.65369 R18 2.07325 0.00043 0.00037 -0.00054 -0.00017 2.07307 R19 2.06630 0.00173 -0.00031 0.00073 0.00042 2.06672 R20 2.91746 0.05296 0.01656 0.02289 0.03945 2.95691 R21 1.83869 -0.00326 -0.00168 -0.00157 -0.00325 1.83544 R22 1.83818 -0.00256 -0.00115 -0.00102 -0.00217 1.83602 R23 1.83806 -0.00326 -0.00153 -0.00165 -0.00318 1.83488 R24 2.90206 0.04523 0.01592 0.01945 0.03537 2.93743 R25 2.89734 0.05912 0.01866 0.02386 0.04252 2.93986 R26 2.78697 0.01765 0.00363 0.00317 0.00680 2.79378 R27 2.90077 0.06109 0.01928 0.02545 0.04473 2.94550 R28 1.77570 0.03226 0.01086 0.01360 0.02446 1.80016 R29 1.77249 0.03210 0.01042 0.01259 0.02301 1.79550 R30 2.90096 0.06075 0.01936 0.02476 0.04412 2.94508 R31 2.89898 0.05889 0.01851 0.02391 0.04242 2.94140 R32 2.78100 0.01771 0.00344 0.00360 0.00704 2.78804 R33 1.77435 0.03179 0.01029 0.01249 0.02278 1.79713 R34 1.77266 0.03126 0.01065 0.01250 0.02315 1.79582 A1 1.96021 -0.00241 0.00526 0.01868 0.02539 1.98560 A2 1.91566 0.00220 -0.00094 -0.01539 -0.01962 1.89604 A3 1.87825 -0.00207 0.00210 -0.01196 -0.00947 1.86878 A4 1.89230 -0.00072 -0.00333 0.00741 0.00534 1.89764 A5 1.88503 0.00122 -0.00350 -0.00919 -0.01310 1.87193 A6 1.93257 0.00181 0.00049 0.01079 0.01200 1.94457 A7 1.89061 -0.00422 -0.00902 -0.02961 -0.04067 1.84994 A8 1.91172 -0.00137 -0.00306 0.00251 -0.00037 1.91136 A9 1.90303 0.00034 -0.00124 0.00318 0.00268 1.90571 A10 1.95421 0.00527 0.00625 0.01059 0.01722 1.97143 A11 1.89988 -0.00161 -0.00191 -0.00203 -0.00402 1.89586 A12 1.90377 0.00148 0.00898 0.01500 0.02347 1.92723 A13 1.97114 0.00200 0.00377 0.00155 0.00348 1.97462 A14 1.92739 0.00039 -0.00068 -0.00054 -0.00054 1.92685 A15 1.90706 -0.00016 -0.00003 0.00107 0.00139 1.90846 A16 1.88100 -0.00432 -0.00854 -0.00739 -0.01596 1.86504 A17 1.89214 -0.00165 -0.00293 -0.00592 -0.00766 1.88448 A18 1.88273 0.00380 0.00863 0.01162 0.01985 1.90259 A19 1.96911 -0.00077 0.00265 0.01331 0.01302 1.98213 A20 1.86600 -0.00272 -0.00459 -0.01151 -0.01503 1.85097 A21 1.89289 -0.00116 -0.00500 -0.00664 -0.01084 1.88206 A22 1.93412 0.00157 0.00395 0.00074 0.00575 1.93987 A23 1.90968 0.00067 -0.00324 -0.00368 -0.00623 1.90345 A24 1.88978 0.00244 0.00634 0.00749 0.01319 1.90298 A25 2.00388 0.00412 0.00184 0.01776 0.01975 2.02363 A26 1.94314 0.00293 0.00662 0.01197 0.01724 1.96038 A27 1.89325 -0.00325 0.00231 -0.00689 -0.00389 1.88936 A28 1.94300 -0.00717 -0.00844 -0.03126 -0.03886 1.90414 A29 1.85345 0.00206 -0.00106 0.00157 -0.00004 1.85342 A30 1.81406 0.00104 -0.00159 0.00582 0.00427 1.81833 A31 1.88343 -0.01882 -0.01697 -0.04549 -0.06251 1.82091 A32 1.91523 0.00556 0.00802 0.01746 0.02512 1.94035 A33 1.92843 0.00449 0.00211 0.00920 0.01088 1.93931 A34 1.93566 0.00321 0.00535 -0.00421 0.00143 1.93709 A35 1.92296 0.00778 -0.00042 0.01563 0.01497 1.93793 A36 1.87855 -0.00188 0.00248 0.00812 0.01005 1.88860 A37 2.19828 -0.00861 -0.01956 -0.04490 -0.06446 2.13383 A38 1.86341 0.00369 0.00487 0.00691 0.01179 1.87519 A39 1.87286 0.00236 0.00353 0.00523 0.00877 1.88163 A40 1.86834 0.00247 0.00426 0.00574 0.01000 1.87834 A41 2.01119 -0.00467 -0.00974 -0.02077 -0.03305 1.97814 A42 2.22221 0.01325 -0.00268 0.02338 0.02070 2.24291 A43 1.84359 -0.01581 -0.01742 -0.03045 -0.04879 1.79480 A44 1.99252 0.00649 0.01184 0.01259 0.02475 2.01727 A45 1.84396 -0.00582 -0.01195 -0.00560 -0.01891 1.82505 A46 1.96513 0.01025 0.01317 0.01428 0.02773 1.99286 A47 1.84113 -0.00588 -0.01056 -0.00823 -0.02018 1.82095 A48 1.96510 0.00781 0.01157 0.01264 0.02422 1.98932 A49 2.03621 -0.00526 -0.01459 -0.01999 -0.03459 2.00163 A50 2.03063 -0.00636 -0.01581 -0.02088 -0.03669 1.99394 A51 1.84000 -0.01161 -0.01418 -0.01346 -0.02911 1.81089 A52 1.81730 -0.01571 -0.02115 -0.03029 -0.05252 1.76478 A53 2.01595 0.01255 0.01257 0.02256 0.03554 2.05149 A54 1.84572 -0.00574 -0.00821 -0.00838 -0.01840 1.82732 A55 1.95846 0.00767 0.01310 0.01239 0.02549 1.98395 A56 1.97123 0.00897 0.01398 0.01104 0.02533 1.99656 A57 2.03225 -0.00499 -0.01404 -0.01832 -0.03236 1.99988 A58 2.05268 -0.00076 -0.00861 0.00031 -0.00830 2.04437 D1 3.14141 -0.00328 -0.02395 -0.10325 -0.12698 3.01444 D2 -1.00572 -0.00032 -0.02397 -0.10736 -0.13127 -1.13699 D3 1.07635 0.00087 -0.01560 -0.08571 -0.10118 0.97517 D4 -1.03539 -0.00426 -0.02534 -0.09213 -0.11721 -1.15261 D5 1.10066 -0.00130 -0.02536 -0.09624 -0.12151 0.97915 D6 -3.10046 -0.00011 -0.01699 -0.07459 -0.09141 3.09131 D7 1.06900 -0.00204 -0.02403 -0.09523 -0.11950 0.94950 D8 -3.07813 0.00092 -0.02405 -0.09934 -0.12380 3.08126 D9 -0.99607 0.00211 -0.01568 -0.07770 -0.09370 -1.08977 D10 -2.99440 0.00995 0.02476 0.16363 0.18738 -2.80703 D11 1.16899 0.00922 0.02483 0.16591 0.19192 1.36091 D12 -0.92598 0.00676 0.02822 0.15404 0.18209 -0.74390 D13 1.14189 0.00340 0.02312 0.06895 0.09100 1.23289 D14 -2.99433 0.00135 0.02687 0.08711 0.11332 -2.88100 D15 -0.92929 0.00346 0.02083 0.08671 0.10765 -0.82163 D16 0.87683 0.00029 -0.00017 0.02503 0.02323 0.90005 D17 -1.23074 0.00418 0.00869 0.03385 0.04170 -1.18904 D18 2.98424 -0.00060 -0.00142 0.01929 0.01677 3.00101 D19 -1.23310 0.00151 0.00569 0.03504 0.04020 -1.19289 D20 2.94252 0.00541 0.01455 0.04386 0.05868 3.00120 D21 0.87432 0.00062 0.00443 0.02929 0.03374 0.90807 D22 2.94390 -0.00261 -0.00807 0.01088 0.00203 2.94593 D23 0.83634 0.00129 0.00079 0.01970 0.02051 0.85684 D24 -1.23187 -0.00350 -0.00933 0.00514 -0.00443 -1.23629 D25 -3.04472 0.00204 0.02056 0.04797 0.06965 -2.97507 D26 -0.94707 -0.00079 0.01124 0.01929 0.02931 -0.91776 D27 1.15686 0.00155 0.01848 0.03361 0.05219 1.20904 D28 -0.75940 0.00176 0.02242 0.05147 0.07370 -0.68570 D29 1.37113 0.00138 0.02588 0.05277 0.07855 1.44968 D30 -2.87781 0.00222 0.02829 0.05212 0.08079 -2.79702 D31 1.37438 0.00052 0.01800 0.04660 0.06411 1.43849 D32 -2.77827 0.00014 0.02146 0.04789 0.06896 -2.70931 D33 -0.74403 0.00097 0.02387 0.04725 0.07120 -0.67283 D34 -2.87530 0.00182 0.02205 0.05325 0.07504 -2.80026 D35 -0.74476 0.00144 0.02550 0.05454 0.07989 -0.66487 D36 1.28948 0.00227 0.02791 0.05390 0.08213 1.37161 D37 -0.94788 -0.00073 -0.00386 -0.00341 -0.00812 -0.95600 D38 -3.10843 -0.00060 -0.00237 -0.00009 -0.00164 -3.11007 D39 1.13511 0.00162 0.00089 0.00465 0.00555 1.14067 D40 -1.45793 0.00230 -0.01934 -0.05871 -0.07779 -1.53572 D41 0.76983 -0.00158 -0.02366 -0.07652 -0.09982 0.67001 D42 2.75556 -0.00062 -0.02078 -0.06705 -0.08758 2.66798 D43 2.73353 0.00520 -0.01802 -0.05354 -0.07148 2.66206 D44 -1.32189 0.00132 -0.02234 -0.07135 -0.09351 -1.41539 D45 0.66384 0.00228 -0.01946 -0.06189 -0.08127 0.58258 D46 0.65093 0.00079 -0.02622 -0.06092 -0.08739 0.56354 D47 2.87869 -0.00308 -0.03054 -0.07873 -0.10942 2.76928 D48 -1.41876 -0.00212 -0.02766 -0.06926 -0.09718 -1.51594 D49 3.11351 0.00048 0.00283 0.00799 0.01196 3.12546 D50 -1.01732 -0.00128 0.00555 0.01733 0.02163 -0.99569 D51 1.07720 0.00202 0.00781 0.01798 0.02590 1.10310 D52 2.96795 0.00376 -0.04546 0.20533 0.15929 3.12724 D53 -1.20419 -0.00057 -0.04438 0.18270 0.13732 -1.06687 D54 0.86455 0.00332 -0.03531 0.20914 0.17316 1.03772 D55 0.74012 0.00252 -0.04881 0.20125 0.15336 0.89347 D56 2.85117 -0.00180 -0.04773 0.17862 0.13138 2.98255 D57 -1.36328 0.00209 -0.03866 0.20506 0.16723 -1.19605 D58 -1.22334 0.00360 -0.04220 0.20844 0.16641 -1.05693 D59 0.88771 -0.00073 -0.04113 0.18581 0.14443 1.03215 D60 2.95645 0.00316 -0.03205 0.21225 0.18028 3.13673 D61 -0.98592 0.00093 0.00423 0.02554 0.03128 -0.95463 D62 1.27437 0.00301 0.00530 0.03364 0.03979 1.31415 D63 -3.02063 0.00277 -0.00069 0.02469 0.02509 -2.99554 D64 -2.92227 0.00311 0.02172 0.07644 0.09832 -2.82395 D65 1.26266 0.00624 0.01926 0.08623 0.10530 1.36796 D66 -0.81545 0.00156 0.01313 0.06878 0.08195 -0.73350 D67 2.97561 -0.00613 -0.01044 0.01012 0.00092 2.97653 D68 1.03674 0.01074 0.01439 0.03632 0.04927 1.08601 D69 -1.13499 0.00316 0.00405 0.03072 0.03497 -1.10003 D70 -3.00706 0.00821 0.00828 0.01408 0.02136 -2.98570 D71 1.10759 0.00259 -0.00364 0.01015 0.00665 1.11424 D72 -1.06117 -0.00725 -0.01731 -0.00994 -0.02639 -1.08755 D73 -1.31457 -0.00445 -0.01064 0.01020 0.00058 -1.31399 D74 0.87103 -0.00095 0.00064 0.01358 0.01405 0.88509 D75 3.02072 0.01093 0.01579 0.03228 0.04723 3.06795 D76 2.84958 0.00981 0.01254 0.01526 0.02728 2.87686 D77 -1.48598 -0.01263 -0.01752 -0.02440 -0.04141 -1.52739 D78 0.66373 0.00079 -0.00136 -0.00466 -0.00601 0.65772 D79 1.30202 0.01331 0.01919 0.03032 0.04884 1.35086 D80 -3.06257 -0.01107 -0.01472 -0.01205 -0.02620 -3.08877 D81 -0.90622 0.00083 0.00485 0.00352 0.00845 -0.89776 D82 -2.95646 -0.00864 -0.00504 0.00566 0.00169 -2.95478 D83 1.39202 0.01259 0.02388 0.03573 0.05874 1.45076 D84 -0.75626 0.00150 0.00485 0.01929 0.02395 -0.73231 Item Value Threshold Converged? Maximum Force 0.061092 0.002500 NO RMS Force 0.012884 0.001667 NO Maximum Displacement 1.698082 0.010000 NO RMS Displacement 0.370398 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525075 0.000000 3 C 2.456958 1.551437 0.000000 4 C 2.867033 2.581748 1.542146 0.000000 5 C 2.369325 2.935006 2.591935 1.555984 0.000000 6 C 3.000175 3.886813 3.442234 2.619385 1.533622 7 O 1.388553 2.441475 3.729599 4.215514 3.553050 8 O 2.401173 1.413950 2.473314 3.111521 3.464073 9 O 2.928838 2.447951 1.428464 2.386726 3.168189 10 O 3.716850 3.149010 2.370803 1.424062 2.459221 11 O 1.412891 2.387297 2.859060 2.475357 1.422868 12 O 3.399388 4.631435 4.564671 3.765561 2.321658 13 P 4.434201 5.804314 5.835692 5.209740 3.833181 14 O 5.248719 6.682104 6.894274 6.150911 4.635397 15 O 4.330841 5.734784 5.947075 5.696921 4.469112 16 O 5.601891 6.813502 6.522196 5.732317 4.538025 17 P 2.587632 3.904367 5.006567 5.317774 4.332314 18 O 3.786873 4.814648 6.136151 6.623340 5.749085 19 O 2.971665 4.155486 5.011625 5.517615 4.708500 20 O 3.259638 4.735936 5.624340 5.531002 4.228327 21 H 1.097917 2.124730 2.584302 3.051361 2.566141 22 H 2.156252 1.103359 2.172036 3.508868 3.926064 23 H 3.419727 2.178651 1.099643 2.152668 3.493926 24 H 3.727433 3.483905 2.151132 1.100033 2.179227 25 H 3.257188 3.794164 3.468658 2.166021 1.096343 26 H 4.012014 4.699032 3.945285 2.904700 2.184224 27 H 2.794473 3.652741 3.230561 2.889848 2.180937 28 H 3.233568 1.940579 2.574398 3.336293 4.049233 29 H 3.218109 2.560294 1.957915 3.237938 3.993098 30 H 4.310534 3.988218 3.223966 1.951385 2.587808 31 H 5.026628 6.501255 6.923429 6.290171 4.749548 32 H 6.288609 7.527321 7.260546 6.569200 5.413488 33 H 4.169728 5.144066 6.526863 6.918253 6.005075 34 H 3.822614 5.058909 5.807881 6.217268 5.309662 6 7 8 9 10 6 C 0.000000 7 O 4.059435 0.000000 8 O 4.741002 2.916398 0.000000 9 O 3.374872 4.149819 3.701895 0.000000 10 O 3.798331 4.904845 3.039266 3.558482 0.000000 11 O 2.409268 2.276857 2.752290 3.574479 3.125407 12 O 1.404271 4.053418 5.326556 4.597471 4.745157 13 P 2.665792 4.788191 6.609872 5.609628 6.275137 14 O 3.807688 5.350303 7.242381 6.894938 6.993375 15 O 3.331813 4.449748 6.698325 5.512065 6.892699 16 O 3.146401 6.170699 7.687243 6.134412 6.817373 17 P 4.371182 1.564730 4.466074 5.144015 6.151987 18 O 5.917286 2.457022 5.139701 6.339691 7.318511 19 O 4.376252 2.410419 5.103784 4.714031 6.600916 20 O 4.099344 2.600001 5.184628 5.818271 6.320534 21 H 2.630290 2.009441 3.324327 2.475066 4.204685 22 H 4.662000 2.684099 2.074946 2.611665 4.122285 23 H 4.439140 4.582740 2.682596 2.067137 2.427055 24 H 2.692015 5.109244 4.150892 2.446549 2.063909 25 H 2.119375 4.271814 4.000460 4.180369 2.522226 26 H 1.097023 5.138356 5.525235 3.776393 3.997046 27 H 1.093662 3.836784 4.763572 2.770328 4.249917 28 H 5.357516 3.828274 0.971273 3.850740 3.024168 29 H 4.202250 4.229381 3.840792 0.971578 4.276579 30 H 3.836092 5.470102 3.838979 4.276576 0.970977 31 H 4.155195 4.903171 6.958386 7.031057 7.063057 32 H 3.976770 6.769186 8.467340 6.746495 7.706593 33 H 6.326768 2.809897 5.219697 6.905754 7.456323 34 H 4.744578 3.297830 6.028256 5.386522 7.358524 11 12 13 14 15 11 O 0.000000 12 O 2.621713 0.000000 13 P 3.943055 1.554422 0.000000 14 O 4.534788 2.431215 1.555708 0.000000 15 O 4.307854 2.566406 1.478403 2.547597 0.000000 16 O 5.052689 2.462631 1.558689 2.459737 2.547203 17 P 3.157809 3.939854 4.162519 4.559451 3.550555 18 O 4.456685 5.456753 5.575944 5.764803 4.849019 19 O 3.858722 4.175618 4.137012 4.932887 3.102765 20 O 3.197879 3.230449 3.258976 3.264509 2.972758 21 H 2.081942 3.158733 3.980114 5.054111 3.680395 22 H 3.337205 5.403161 6.407983 7.360699 6.099602 23 H 3.792851 5.599538 6.909068 7.948164 7.042305 24 H 3.375372 4.008981 5.353458 6.422626 5.893339 25 H 1.997734 2.516768 4.060840 4.565188 4.978421 26 H 3.362808 2.068562 3.109991 4.237389 3.957503 27 H 2.751669 2.066541 2.884492 4.257765 3.052404 28 H 3.582688 6.090290 7.421233 8.112589 7.527723 29 H 4.151044 5.327775 6.227214 7.520804 5.926879 30 H 3.443588 4.670565 6.213447 6.812779 7.021380 31 H 4.363143 2.768473 2.136704 0.952603 2.763880 32 H 5.864044 3.317315 2.132733 2.890765 2.687729 33 H 4.638011 5.781708 5.982080 5.961558 5.430064 34 H 4.563503 4.382726 3.994062 4.749338 2.734394 16 17 18 19 20 16 O 0.000000 17 P 5.659401 0.000000 18 O 7.094909 1.558471 0.000000 19 O 5.441655 1.556524 2.466286 0.000000 20 O 4.817577 1.475368 2.540054 2.548809 0.000000 21 H 5.033635 2.703290 4.036904 2.501669 3.379972 22 H 7.436625 4.062892 4.750300 4.060700 5.156096 23 H 7.534216 5.961604 6.972853 5.986296 6.641227 24 H 5.580706 6.081112 7.461979 6.079876 6.232096 25 H 4.658529 4.968878 6.340129 5.545247 4.602380 26 H 3.039599 5.455292 7.006101 5.377437 5.109680 27 H 3.401958 4.104645 5.628914 3.754505 4.122459 28 H 8.407159 5.389384 6.014874 5.919877 6.146394 29 H 6.832401 5.237540 6.263973 4.672872 6.121136 30 H 6.631421 6.587709 7.811831 7.105419 6.546163 31 H 3.333134 4.004184 5.065589 4.599347 2.593200 32 H 0.950140 6.104614 7.467286 5.730724 5.280452 33 H 7.533338 2.136927 0.950998 3.336630 2.757064 34 H 5.233314 2.162191 2.893490 0.950304 2.754429 21 22 23 24 25 21 H 0.000000 22 H 2.461663 0.000000 23 H 3.633728 2.569384 0.000000 24 H 3.640239 4.267741 2.584237 0.000000 25 H 3.592817 4.851187 4.212849 2.673495 0.000000 26 H 3.610327 5.480829 4.810060 2.574327 2.459250 27 H 2.059674 4.206373 4.268165 2.912114 3.047201 28 H 4.034279 2.370222 2.363274 4.274653 4.550914 29 H 2.754684 2.296451 2.340259 3.382168 5.031297 30 H 4.771236 5.009178 3.355500 2.320097 2.253641 31 H 4.964633 7.149305 7.974596 6.712058 4.701952 32 H 5.632876 8.066317 8.280850 6.381222 5.592269 33 H 4.613306 5.181618 7.319862 7.827075 6.464431 34 H 3.254150 4.974473 6.809693 6.688924 6.097505 26 27 28 29 30 26 H 0.000000 27 H 1.774647 0.000000 28 H 6.028315 5.359674 0.000000 29 H 4.679763 3.478110 3.917320 0.000000 30 H 3.860463 4.494155 3.896541 5.079584 0.000000 31 H 4.765971 4.563003 7.872721 7.590316 6.944881 32 H 3.869924 4.059488 9.197355 7.378160 7.551023 33 H 7.414634 6.180972 6.101237 6.880711 7.902307 34 H 5.674254 4.110382 6.851369 5.368788 7.801542 31 32 33 34 31 H 0.000000 32 H 3.744636 0.000000 33 H 5.173606 7.955040 0.000000 34 H 4.450491 5.373894 3.758204 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.268409 0.724275 0.080062 2 6 0 2.774632 0.658476 0.309877 3 6 0 3.068649 -0.781331 0.807337 4 6 0 2.471383 -1.871563 -0.105287 5 6 0 1.058276 -1.518996 -0.652929 6 6 0 -0.125576 -1.928037 0.232043 7 8 0 0.802926 1.998076 -0.217995 8 8 0 3.449937 0.975592 -0.891228 9 8 0 2.514762 -0.981318 2.108768 10 8 0 3.403690 -2.050809 -1.166715 11 8 0 0.936167 -0.141116 -0.986227 12 8 0 -1.256120 -1.484109 -0.472781 13 15 0 -2.699234 -1.255484 0.057670 14 8 0 -3.509476 -0.997584 -1.245105 15 8 0 -2.843397 -0.197320 1.080011 16 8 0 -3.170032 -2.663452 0.532524 17 15 0 -0.702544 2.394934 -0.061658 18 8 0 -0.701274 3.940316 -0.263219 19 8 0 -0.907838 2.196398 1.468442 20 8 0 -1.685444 1.688365 -0.905091 21 1 0 0.785677 0.411732 1.015321 22 1 0 3.051360 1.369931 1.106530 23 1 0 4.156411 -0.935827 0.853389 24 1 0 2.408686 -2.802072 0.478062 25 1 0 0.920371 -2.039601 -1.607875 26 1 0 -0.154833 -3.015025 0.377168 27 1 0 -0.064746 -1.453468 1.215497 28 1 0 4.391347 0.777989 -0.756798 29 1 0 2.860189 -0.282980 2.689257 30 1 0 3.055940 -2.745483 -1.749204 31 1 0 -3.379103 -0.136353 -1.630770 32 1 0 -3.941622 -2.650428 1.086821 33 1 0 -0.628616 4.221134 -1.168901 34 1 0 -1.800232 2.227441 1.793631 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3644877 0.2528990 0.1769245 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2330.4270452389 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.54217709 A.U. after 15 cycles Convg = 0.4766D-08 -V/T = 2.0064 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.041726735 RMS 0.009502637 Step number 5 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.19D-01 RLast= 8.48D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00341 0.00396 0.00635 0.01271 0.01313 Eigenvalues --- 0.01333 0.01334 0.02435 0.02787 0.03351 Eigenvalues --- 0.03463 0.04222 0.04439 0.04711 0.04852 Eigenvalues --- 0.05106 0.05248 0.05378 0.05491 0.05505 Eigenvalues --- 0.05525 0.05579 0.05610 0.05711 0.05921 Eigenvalues --- 0.06221 0.06798 0.06899 0.07386 0.07509 Eigenvalues --- 0.07978 0.09104 0.10682 0.10803 0.11226 Eigenvalues --- 0.13587 0.14135 0.14294 0.14617 0.14630 Eigenvalues --- 0.14928 0.15220 0.15815 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16030 0.16194 0.16486 Eigenvalues --- 0.17012 0.17994 0.19238 0.20153 0.20543 Eigenvalues --- 0.21599 0.21787 0.22003 0.22114 0.23840 Eigenvalues --- 0.25067 0.25488 0.26392 0.26726 0.27353 Eigenvalues --- 0.27838 0.34066 0.34281 0.34331 0.34391 Eigenvalues --- 0.34403 0.34423 0.34594 0.35419 0.38197 Eigenvalues --- 0.40659 0.41228 0.41419 0.41514 0.51207 Eigenvalues --- 0.51380 0.51612 0.55836 0.56920 0.75715 Eigenvalues --- 0.77046 0.77292 0.77433 0.81692 0.91498 Eigenvalues --- 0.94098 0.99473 0.99934 1.00124 1.00289 Eigenvalues --- 1.043721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.233 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.81411 0.18589 Cosine: 0.988 > 0.970 Length: 1.012 GDIIS step was calculated using 2 of the last 5 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.346 Iteration 1 RMS(Cart)= 0.22679923 RMS(Int)= 0.01649966 Iteration 2 RMS(Cart)= 0.06333764 RMS(Int)= 0.00089706 Iteration 3 RMS(Cart)= 0.00184797 RMS(Int)= 0.00008359 Iteration 4 RMS(Cart)= 0.00000145 RMS(Int)= 0.00008359 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008359 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88197 -0.00173 0.00115 -0.00624 -0.00504 2.87694 R2 2.62399 0.01763 -0.00125 0.02219 0.02093 2.64492 R3 2.66998 -0.01323 0.00091 -0.01152 -0.01067 2.65930 R4 2.07476 -0.00083 0.00001 -0.00079 -0.00078 2.07398 R5 2.93179 0.00144 0.00010 0.00490 0.00507 2.93686 R6 2.67198 -0.00249 0.00062 -0.00725 -0.00663 2.66534 R7 2.08505 0.00136 -0.00026 0.00276 0.00250 2.08754 R8 2.91423 0.00079 0.00005 -0.00160 -0.00150 2.91274 R9 2.69941 0.00056 0.00008 -0.00004 0.00003 2.69944 R10 2.07802 0.00080 -0.00016 0.00170 0.00155 2.07957 R11 2.94038 -0.00222 -0.00020 -0.00852 -0.00879 2.93160 R12 2.69109 0.00100 0.00018 -0.00023 -0.00005 2.69104 R13 2.07876 0.00098 -0.00017 0.00220 0.00203 2.08079 R14 2.89813 0.00823 0.00046 0.01354 0.01400 2.91212 R15 2.68883 0.00065 0.00047 -0.00559 -0.00519 2.68364 R16 2.07179 0.00009 -0.00006 0.00047 0.00041 2.07220 R17 2.65369 0.00916 -0.00167 0.01766 0.01599 2.66968 R18 2.07307 0.00006 0.00001 -0.00129 -0.00128 2.07180 R19 2.06672 0.00078 -0.00003 0.00201 0.00198 2.06870 R20 2.95691 0.03811 -0.00254 0.03627 0.03373 2.99064 R21 1.83544 -0.00150 0.00021 -0.00204 -0.00183 1.83361 R22 1.83602 -0.00123 0.00014 -0.00144 -0.00131 1.83471 R23 1.83488 -0.00167 0.00020 -0.00237 -0.00217 1.83271 R24 2.93743 0.03387 -0.00227 0.02989 0.02761 2.96504 R25 2.93986 0.03485 -0.00273 0.03470 0.03197 2.97183 R26 2.79378 0.00972 -0.00044 0.00604 0.00560 2.79938 R27 2.94550 0.04173 -0.00287 0.03859 0.03572 2.98121 R28 1.80016 0.02150 -0.00157 0.02029 0.01872 1.81888 R29 1.79550 0.01929 -0.00148 0.01834 0.01687 1.81237 R30 2.94508 0.03979 -0.00284 0.03691 0.03408 2.97916 R31 2.94140 0.03478 -0.00273 0.03503 0.03230 2.97371 R32 2.78804 0.00996 -0.00045 0.00679 0.00633 2.79438 R33 1.79713 0.01910 -0.00146 0.01826 0.01680 1.81392 R34 1.79582 0.02016 -0.00149 0.01829 0.01680 1.81262 A1 1.98560 -0.00264 -0.00163 0.01123 0.00962 1.99522 A2 1.89604 0.00476 0.00126 -0.00659 -0.00535 1.89069 A3 1.86878 0.00145 0.00061 -0.00686 -0.00630 1.86249 A4 1.89764 -0.00370 -0.00034 -0.00635 -0.00665 1.89099 A5 1.87193 0.00543 0.00084 0.00493 0.00577 1.87770 A6 1.94457 -0.00552 -0.00077 0.00409 0.00329 1.94786 A7 1.84994 0.00046 0.00261 -0.01426 -0.01164 1.83829 A8 1.91136 -0.00183 0.00002 -0.00248 -0.00244 1.90892 A9 1.90571 0.00062 -0.00017 0.00258 0.00233 1.90804 A10 1.97143 -0.00165 -0.00111 0.00456 0.00340 1.97483 A11 1.89586 0.00151 0.00026 -0.00553 -0.00526 1.89060 A12 1.92723 0.00094 -0.00151 0.01401 0.01251 1.93974 A13 1.97462 -0.00022 -0.00022 0.00202 0.00180 1.97642 A14 1.92685 0.00246 0.00003 0.00277 0.00276 1.92960 A15 1.90846 -0.00120 -0.00009 -0.00227 -0.00240 1.90606 A16 1.86504 -0.00291 0.00103 -0.01022 -0.00915 1.85589 A17 1.88448 -0.00009 0.00049 -0.01192 -0.01145 1.87304 A18 1.90259 0.00201 -0.00128 0.02017 0.01887 1.92145 A19 1.98213 -0.00387 -0.00084 -0.01144 -0.01239 1.96973 A20 1.85097 -0.00030 0.00097 -0.00789 -0.00682 1.84414 A21 1.88206 -0.00023 0.00070 -0.01071 -0.01004 1.87201 A22 1.93987 0.00368 -0.00037 0.01051 0.01003 1.94991 A23 1.90345 -0.00036 0.00040 -0.00207 -0.00188 1.90157 A24 1.90298 0.00114 -0.00085 0.02246 0.02155 1.92453 A25 2.02363 -0.02101 -0.00127 -0.00239 -0.00380 2.01984 A26 1.96038 0.00214 -0.00111 -0.00664 -0.00808 1.95230 A27 1.88936 0.00632 0.00025 0.00527 0.00548 1.89484 A28 1.90414 0.01531 0.00250 -0.01545 -0.01295 1.89119 A29 1.85342 0.00661 0.00000 0.02405 0.02401 1.87743 A30 1.81833 -0.00810 -0.00027 -0.00243 -0.00254 1.81579 A31 1.82091 0.02028 0.00402 -0.02813 -0.02410 1.79681 A32 1.94035 -0.00687 -0.00161 0.01616 0.01449 1.95484 A33 1.93931 -0.00075 -0.00070 0.01022 0.00934 1.94864 A34 1.93709 -0.00032 -0.00009 0.00379 0.00380 1.94090 A35 1.93793 -0.01378 -0.00096 -0.00744 -0.00838 1.92955 A36 1.88860 0.00149 -0.00065 0.00483 0.00405 1.89265 A37 2.13383 -0.00050 0.00414 -0.05449 -0.05035 2.08348 A38 1.87519 0.00224 -0.00076 0.01051 0.00976 1.88495 A39 1.88163 0.00110 -0.00056 0.00705 0.00648 1.88811 A40 1.87834 0.00161 -0.00064 0.00814 0.00749 1.88583 A41 1.97814 -0.00011 0.00212 -0.02156 -0.01978 1.95835 A42 2.24291 -0.02310 -0.00133 0.01035 0.00902 2.25193 A43 1.79480 -0.00490 0.00314 -0.03992 -0.03689 1.75792 A44 2.01727 0.00667 -0.00159 0.02128 0.01979 2.03706 A45 1.82505 -0.00815 0.00122 -0.01355 -0.01255 1.81250 A46 1.99286 0.00537 -0.00178 0.02233 0.02061 2.01347 A47 1.82095 0.00029 0.00130 -0.00797 -0.00697 1.81398 A48 1.98932 -0.00097 -0.00156 0.00911 0.00752 1.99684 A49 2.00163 -0.01324 0.00222 -0.04596 -0.04374 1.95789 A50 1.99394 -0.00437 0.00236 -0.03067 -0.02832 1.96563 A51 1.81089 -0.00601 0.00187 -0.02104 -0.01933 1.79155 A52 1.76478 0.00099 0.00338 -0.02749 -0.02428 1.74049 A53 2.05149 -0.00262 -0.00228 0.02139 0.01917 2.07066 A54 1.82732 -0.00256 0.00118 -0.01233 -0.01137 1.81595 A55 1.98395 0.00198 -0.00164 0.01106 0.00946 1.99340 A56 1.99656 0.00714 -0.00163 0.01914 0.01754 2.01410 A57 1.99988 -0.00284 0.00208 -0.02575 -0.02367 1.97622 A58 2.04437 -0.00852 0.00053 -0.01179 -0.01126 2.03312 D1 3.01444 0.00687 0.00816 -0.01311 -0.00495 3.00949 D2 -1.13699 0.00414 0.00844 -0.01756 -0.00912 -1.14611 D3 0.97517 0.00455 0.00650 -0.00029 0.00622 0.98139 D4 -1.15261 0.00383 0.00753 -0.01854 -0.01097 -1.16358 D5 0.97915 0.00110 0.00781 -0.02299 -0.01514 0.96401 D6 3.09131 0.00151 0.00587 -0.00572 0.00020 3.09151 D7 0.94950 0.00072 0.00768 -0.02124 -0.01355 0.93595 D8 3.08126 -0.00201 0.00796 -0.02569 -0.01772 3.06354 D9 -1.08977 -0.00160 0.00602 -0.00842 -0.00238 -1.09215 D10 -2.80703 -0.01312 -0.01204 0.07869 0.06661 -2.74041 D11 1.36091 -0.01479 -0.01233 0.08424 0.07191 1.43282 D12 -0.74390 -0.00925 -0.01170 0.08007 0.06839 -0.67550 D13 1.23289 -0.00369 -0.00585 0.04497 0.03905 1.27193 D14 -2.88100 -0.00627 -0.00728 0.05056 0.04327 -2.83773 D15 -0.82163 -0.00519 -0.00692 0.05506 0.04813 -0.77350 D16 0.90005 -0.00233 -0.00149 0.00227 0.00082 0.90087 D17 -1.18904 -0.00019 -0.00268 0.01203 0.00937 -1.17967 D18 3.00101 -0.00343 -0.00108 -0.01314 -0.01419 2.98682 D19 -1.19289 0.00057 -0.00258 0.01202 0.00945 -1.18344 D20 3.00120 0.00271 -0.00377 0.02177 0.01800 3.01920 D21 0.90807 -0.00053 -0.00217 -0.00340 -0.00556 0.90251 D22 2.94593 -0.00062 -0.00013 -0.00497 -0.00506 2.94088 D23 0.85684 0.00152 -0.00132 0.00478 0.00349 0.86033 D24 -1.23629 -0.00172 0.00028 -0.02039 -0.02006 -1.25636 D25 -2.97507 0.00143 -0.00448 0.06220 0.05771 -2.91735 D26 -0.91776 -0.00024 -0.00188 0.04553 0.04364 -0.87412 D27 1.20904 0.00124 -0.00335 0.05180 0.04847 1.25751 D28 -0.68570 -0.00332 -0.00474 -0.01171 -0.01639 -0.70209 D29 1.44968 -0.00129 -0.00505 -0.01111 -0.01611 1.43357 D30 -2.79702 -0.00024 -0.00519 0.00571 0.00051 -2.79651 D31 1.43849 -0.00239 -0.00412 -0.01404 -0.01813 1.42037 D32 -2.70931 -0.00036 -0.00443 -0.01344 -0.01785 -2.72716 D33 -0.67283 0.00069 -0.00458 0.00338 -0.00123 -0.67406 D34 -2.80026 -0.00160 -0.00482 -0.00185 -0.00662 -2.80688 D35 -0.66487 0.00042 -0.00513 -0.00125 -0.00634 -0.67122 D36 1.37161 0.00147 -0.00528 0.01557 0.01028 1.38188 D37 -0.95600 -0.00058 0.00052 -0.00070 -0.00022 -0.95622 D38 -3.11007 0.00007 0.00011 0.00174 0.00180 -3.10827 D39 1.14067 0.00072 -0.00036 0.01092 0.01066 1.15133 D40 -1.53572 -0.00036 0.00500 0.06267 0.06762 -1.46810 D41 0.67001 0.00493 0.00642 0.03278 0.03917 0.70918 D42 2.66798 0.00008 0.00563 0.02936 0.03493 2.70291 D43 2.66206 0.00005 0.00459 0.07320 0.07782 2.73988 D44 -1.41539 0.00534 0.00601 0.04331 0.04938 -1.36602 D45 0.58258 0.00049 0.00522 0.03989 0.04513 0.62771 D46 0.56354 -0.00344 0.00562 0.04009 0.04570 0.60925 D47 2.76928 0.00186 0.00703 0.01020 0.01726 2.78653 D48 -1.51594 -0.00299 0.00625 0.00677 0.01301 -1.50293 D49 3.12546 0.00134 -0.00077 0.02799 0.02724 -3.13048 D50 -0.99569 -0.00139 -0.00139 0.01507 0.01352 -0.98217 D51 1.10310 0.00120 -0.00166 0.03365 0.03211 1.13522 D52 3.12724 -0.00948 -0.01024 -0.26976 -0.28005 2.84720 D53 -1.06687 -0.00140 -0.00882 -0.27357 -0.28252 -1.34939 D54 1.03772 -0.00468 -0.01113 -0.24956 -0.26069 0.77703 D55 0.89347 -0.00881 -0.00986 -0.24492 -0.25477 0.63870 D56 2.98255 -0.00073 -0.00844 -0.24873 -0.25725 2.72530 D57 -1.19605 -0.00401 -0.01075 -0.22472 -0.23541 -1.43147 D58 -1.05693 -0.00962 -0.01069 -0.24692 -0.25754 -1.31447 D59 1.03215 -0.00154 -0.00928 -0.25073 -0.26002 0.77213 D60 3.13673 -0.00482 -0.01159 -0.22672 -0.23819 2.89855 D61 -0.95463 -0.00194 -0.00201 -0.04808 -0.05013 -1.00476 D62 1.31415 -0.01580 -0.00256 -0.06934 -0.07181 1.24234 D63 -2.99554 -0.00572 -0.00161 -0.04964 -0.05119 -3.04673 D64 -2.82395 -0.00362 -0.00632 0.06690 0.06049 -2.76347 D65 1.36796 -0.00723 -0.00677 0.06231 0.05552 1.42348 D66 -0.73350 0.00034 -0.00527 0.05865 0.05350 -0.68000 D67 2.97653 -0.00691 -0.00006 -0.01206 -0.01194 2.96459 D68 1.08601 -0.00276 -0.00317 0.01605 0.01270 1.09871 D69 -1.10003 -0.01109 -0.00225 -0.00014 -0.00240 -1.10243 D70 -2.98570 -0.00817 -0.00137 -0.03800 -0.03962 -3.02532 D71 1.11424 -0.01542 -0.00043 -0.04965 -0.05003 1.06421 D72 -1.08755 -0.01226 0.00170 -0.06514 -0.06324 -1.15080 D73 -1.31399 -0.00626 -0.00004 0.01377 0.01392 -1.30007 D74 0.88509 0.00183 -0.00090 0.02525 0.02427 0.90936 D75 3.06795 0.00418 -0.00304 0.04496 0.04181 3.10976 D76 2.87686 0.00260 -0.00175 0.01677 0.01495 2.89181 D77 -1.52739 -0.00550 0.00266 -0.03437 -0.03165 -1.55904 D78 0.65772 0.00086 0.00039 -0.00628 -0.00588 0.65184 D79 1.35086 -0.00058 -0.00314 0.03264 0.02939 1.38025 D80 -3.08877 -0.00239 0.00168 -0.00838 -0.00660 -3.09537 D81 -0.89776 0.00603 -0.00054 0.01387 0.01333 -0.88443 D82 -2.95478 0.00160 -0.00011 0.02736 0.02739 -2.92739 D83 1.45076 0.00846 -0.00377 0.06279 0.05890 1.50966 D84 -0.73231 0.00328 -0.00154 0.04561 0.04405 -0.68826 Item Value Threshold Converged? Maximum Force 0.041727 0.002500 NO RMS Force 0.009503 0.001667 NO Maximum Displacement 1.188940 0.010000 NO RMS Displacement 0.282505 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522409 0.000000 3 C 2.446175 1.554121 0.000000 4 C 2.856061 2.584865 1.541355 0.000000 5 C 2.346830 2.927071 2.576830 1.551335 0.000000 6 C 2.923641 3.828202 3.389273 2.618583 1.541029 7 O 1.399630 2.455936 3.736480 4.217379 3.537327 8 O 2.394081 1.410439 2.475505 3.111467 3.460011 9 O 2.913739 2.452553 1.428481 2.377986 3.133039 10 O 3.692797 3.135328 2.364049 1.424037 2.463678 11 O 1.407243 2.376024 2.844133 2.462492 1.420119 12 O 3.048274 4.349361 4.371315 3.733318 2.312214 13 P 4.003635 5.415290 5.564786 5.156807 3.832061 14 O 4.651444 6.154973 6.558217 6.072623 4.588176 15 O 3.954920 5.290135 5.559767 5.551069 4.469819 16 O 5.307423 6.599263 6.441613 5.815168 4.577770 17 P 2.576146 3.899394 4.968292 5.282214 4.285329 18 O 3.792392 4.836890 6.133741 6.617909 5.722508 19 O 2.932297 4.066750 4.894321 5.439569 4.660319 20 O 3.257374 4.747785 5.585224 5.493720 4.181235 21 H 1.097504 2.117364 2.557314 3.022804 2.522581 22 H 2.156621 1.104680 2.171423 3.509210 3.912344 23 H 3.409802 2.179845 1.100463 2.143962 3.477440 24 H 3.712783 3.482504 2.143656 1.101105 2.174538 25 H 3.241601 3.802087 3.466569 2.166191 1.096561 26 H 3.987179 4.756709 4.064900 3.042092 2.200632 27 H 2.849365 3.623677 3.108095 2.795761 2.194968 28 H 3.225850 1.943355 2.566996 3.306948 4.019219 29 H 3.206998 2.570185 1.961799 3.233080 3.960114 30 H 4.279502 3.969538 3.220572 1.955582 2.595287 31 H 4.298817 5.815973 6.438217 6.092900 4.632338 32 H 5.987640 7.288240 7.156402 6.640357 5.456017 33 H 4.180983 5.198473 6.552704 6.925256 5.973301 34 H 3.773337 4.959699 5.657857 6.105950 5.235167 6 7 8 9 10 6 C 0.000000 7 O 3.977455 0.000000 8 O 4.701714 2.930242 0.000000 9 O 3.278290 4.147531 3.705044 0.000000 10 O 3.821763 4.894858 3.021005 3.552135 0.000000 11 O 2.402076 2.275780 2.728798 3.557555 3.094369 12 O 1.412733 3.638730 5.103331 4.339740 4.774674 13 P 2.692434 4.226894 6.293394 5.249898 6.290152 14 O 3.811775 4.513865 6.773609 6.490736 6.993374 15 O 3.362888 4.010579 6.348993 5.001850 6.801566 16 O 3.197466 5.728487 7.512374 5.989791 6.961209 17 P 4.220317 1.582580 4.499462 5.061833 6.131845 18 O 5.787097 2.466283 5.199904 6.298208 7.325977 19 O 4.243080 2.412882 5.049352 4.553239 6.528720 20 O 3.928576 2.633342 5.256395 5.708990 6.321504 21 H 2.511639 2.022775 3.313789 2.440292 4.169292 22 H 4.580877 2.703350 2.081693 2.614136 4.110354 23 H 4.394343 4.594196 2.682520 2.081244 2.409425 24 H 2.699284 5.105418 4.149885 2.425773 2.080058 25 H 2.144147 4.260891 4.020515 4.148922 2.549005 26 H 1.096347 5.064812 5.572163 3.885230 4.134060 27 H 1.094711 3.932528 4.752332 2.572702 4.177564 28 H 5.302466 3.853205 0.970306 3.857408 2.964684 29 H 4.091844 4.231940 3.854380 0.970887 4.274831 30 H 3.892195 5.445843 3.806607 4.276956 0.969829 31 H 4.107717 3.906720 6.337115 6.482675 6.940604 32 H 4.032583 6.312161 8.269434 6.574034 7.838541 33 H 6.187454 2.818522 5.321566 6.888470 7.483078 34 H 4.568360 3.306702 5.976210 5.170595 7.265756 11 12 13 14 15 11 O 0.000000 12 O 2.458642 0.000000 13 P 3.783016 1.569034 0.000000 14 O 4.232551 2.419313 1.572626 0.000000 15 O 4.250303 2.597327 1.481368 2.581366 0.000000 16 O 4.929771 2.477013 1.577590 2.481275 2.571936 17 P 3.168232 3.431448 3.420259 3.477931 3.035369 18 O 4.470053 4.970160 4.820751 4.589908 4.300428 19 O 3.874725 3.715682 3.404454 3.994653 2.400778 20 O 3.235833 2.753625 2.568882 2.129339 2.748380 21 H 2.078980 2.744319 3.466818 4.424629 3.190304 22 H 3.329252 5.057432 5.905108 6.701410 5.504215 23 H 3.770662 5.433856 6.659263 7.639404 6.642625 24 H 3.367193 4.034848 5.368874 6.451672 5.771442 25 H 1.993644 2.654936 4.218855 4.721811 5.129674 26 H 3.333397 2.078040 3.160615 4.268600 4.006174 27 H 2.862415 2.068862 2.889644 4.254158 3.064017 28 H 3.540261 5.874962 7.114038 7.673820 7.152952 29 H 4.137300 5.009098 5.760379 6.987657 5.282763 30 H 3.403490 4.796935 6.354764 6.969483 7.057644 31 H 3.984814 2.720203 2.131290 0.962508 2.779954 32 H 5.751934 3.333174 2.138355 2.913437 2.692887 33 H 4.639992 5.298511 5.253919 4.776920 4.957748 34 H 4.573871 3.912388 3.204418 3.784675 1.958852 16 17 18 19 20 16 O 0.000000 17 P 4.996040 0.000000 18 O 6.379602 1.576505 0.000000 19 O 4.835809 1.573618 2.483114 0.000000 20 O 4.084276 1.478720 2.565972 2.580518 0.000000 21 H 4.688375 2.651785 4.016495 2.433557 3.306847 22 H 7.136758 4.051417 4.770832 3.938159 5.155391 23 H 7.492305 5.935712 6.987090 5.866297 6.617924 24 H 5.755519 6.022347 7.435719 5.979983 6.157769 25 H 4.788203 4.934377 6.324536 5.516950 4.571536 26 H 3.119886 5.254139 6.825744 5.237144 4.806909 27 H 3.441333 4.167063 5.707185 3.802072 4.174225 28 H 8.259284 5.427115 6.094385 5.861229 6.210463 29 H 6.597314 5.155182 6.224124 4.484619 6.013629 30 H 6.876530 6.557977 7.803453 7.046321 6.537204 31 H 3.351131 2.775498 3.736540 3.567238 1.334879 32 H 0.959065 5.420307 6.700539 5.084062 4.554758 33 H 6.801726 2.144862 0.959888 3.355640 2.765994 34 H 4.513013 2.177799 2.932464 0.959197 2.774329 21 22 23 24 25 21 H 0.000000 22 H 2.457208 0.000000 23 H 3.611436 2.574666 0.000000 24 H 3.603783 4.260003 2.571996 0.000000 25 H 3.550485 4.853802 4.211281 2.667816 0.000000 26 H 3.569957 5.533185 4.953069 2.772655 2.411368 27 H 2.086500 4.155174 4.127094 2.755786 3.061487 28 H 4.023421 2.402827 2.353484 4.246406 4.540155 29 H 2.723704 2.304530 2.364779 3.362253 5.005174 30 H 4.734513 4.993614 3.342203 2.355534 2.276801 31 H 4.221890 6.314730 7.502365 6.618224 4.820959 32 H 5.282169 7.727339 8.210481 6.542462 5.727375 33 H 4.593674 5.246220 7.371529 7.811931 6.439271 34 H 3.155563 4.840984 6.657320 6.542061 6.046371 26 27 28 29 30 26 H 0.000000 27 H 1.777543 0.000000 28 H 6.083704 5.301742 0.000000 29 H 4.769551 3.292324 3.947623 0.000000 30 H 4.001220 4.448706 3.822670 5.082459 0.000000 31 H 4.748913 4.508364 7.275175 6.900140 6.994298 32 H 3.962838 4.102571 9.023957 7.101636 7.790737 33 H 7.204654 6.255386 6.228087 6.875614 7.901656 34 H 5.459764 4.108449 6.789267 5.124547 7.724070 31 32 33 34 31 H 0.000000 32 H 3.769730 0.000000 33 H 3.847587 7.177186 0.000000 34 H 3.465120 4.591846 3.797090 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.062896 0.819653 0.053398 2 6 0 2.514190 1.108419 0.411295 3 6 0 3.101831 -0.253645 0.874707 4 6 0 2.855970 -1.395763 -0.130725 5 6 0 1.439563 -1.348583 -0.761762 6 6 0 0.317218 -2.007277 0.063608 7 8 0 0.302337 1.959037 -0.233513 8 8 0 3.175787 1.643884 -0.713385 9 8 0 2.503671 -0.665560 2.104785 10 8 0 3.876320 -1.267104 -1.115719 11 8 0 1.044217 -0.021051 -1.074964 12 8 0 -0.856189 -1.478509 -0.518915 13 15 0 -2.295830 -1.358981 0.093470 14 8 0 -3.104726 -0.854122 -1.157113 15 8 0 -2.433539 -0.531614 1.314515 16 8 0 -2.758560 -2.857329 0.265580 17 15 0 -1.271952 1.899654 -0.083025 18 8 0 -1.690039 3.412644 -0.229412 19 8 0 -1.380921 1.621061 1.461898 20 8 0 -2.032357 0.973740 -0.949675 21 1 0 0.613125 0.332333 0.927893 22 1 0 2.547770 1.809418 1.264401 23 1 0 4.190853 -0.154863 0.998358 24 1 0 2.972007 -2.343856 0.417077 25 1 0 1.473999 -1.852486 -1.735077 26 1 0 0.339406 -3.100792 -0.011962 27 1 0 0.378950 -1.731941 1.121327 28 1 0 4.129511 1.629177 -0.535372 29 1 0 2.616740 0.049989 2.751180 30 1 0 3.747583 -1.966722 -1.774907 31 1 0 -2.929773 0.071773 -1.353409 32 1 0 -3.529945 -2.942802 0.829019 33 1 0 -1.707978 3.714005 -1.140589 34 1 0 -2.243535 1.359227 1.789614 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4312166 0.2581601 0.1947401 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2403.0721233121 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.51625503 A.U. after 13 cycles Convg = 0.5899D-08 -V/T = 2.0063 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.380240566 RMS 0.070792456 Step number 6 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.31D+00 RLast= 8.49D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00369 0.00503 0.00752 0.01291 0.01322 Eigenvalues --- 0.01333 0.01716 0.02571 0.02887 0.03444 Eigenvalues --- 0.03666 0.04138 0.04335 0.04714 0.04811 Eigenvalues --- 0.04935 0.05262 0.05337 0.05499 0.05505 Eigenvalues --- 0.05525 0.05554 0.05737 0.05747 0.06145 Eigenvalues --- 0.06551 0.06791 0.07107 0.07360 0.07474 Eigenvalues --- 0.08859 0.09497 0.10541 0.11070 0.11991 Eigenvalues --- 0.13357 0.13639 0.14095 0.14137 0.14458 Eigenvalues --- 0.14505 0.15044 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16037 0.16183 0.16231 0.16440 Eigenvalues --- 0.16889 0.18054 0.19892 0.20063 0.21219 Eigenvalues --- 0.21476 0.21848 0.22096 0.22801 0.24393 Eigenvalues --- 0.25453 0.25990 0.26403 0.26875 0.27617 Eigenvalues --- 0.29444 0.34090 0.34279 0.34331 0.34392 Eigenvalues --- 0.34403 0.34422 0.34617 0.37914 0.38025 Eigenvalues --- 0.41205 0.41358 0.41420 0.51207 0.51378 Eigenvalues --- 0.51610 0.53350 0.56919 0.66074 0.76845 Eigenvalues --- 0.77083 0.77382 0.81549 0.90714 0.94052 Eigenvalues --- 0.99432 0.99837 0.99962 1.00278 1.03663 Eigenvalues --- 3.775851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.10112 0.89888 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 6 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.194 Iteration 1 RMS(Cart)= 0.13860746 RMS(Int)= 0.00287852 Iteration 2 RMS(Cart)= 0.00566518 RMS(Int)= 0.00022481 Iteration 3 RMS(Cart)= 0.00001317 RMS(Int)= 0.00022474 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022474 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87694 -0.03089 0.00088 0.00191 0.00299 2.87992 R2 2.64492 0.06602 -0.00365 0.02553 0.02189 2.66680 R3 2.65930 0.09736 0.00186 -0.00374 -0.00167 2.65763 R4 2.07398 -0.00154 0.00014 -0.00159 -0.00145 2.07253 R5 2.93686 -0.03856 -0.00088 0.00180 0.00093 2.93779 R6 2.66534 -0.00165 0.00116 -0.00852 -0.00737 2.65798 R7 2.08754 0.00073 -0.00044 0.00244 0.00201 2.08955 R8 2.91274 -0.02938 0.00026 -0.00790 -0.00786 2.90488 R9 2.69944 -0.00059 -0.00001 -0.00068 -0.00068 2.69875 R10 2.07957 0.00040 -0.00027 0.00142 0.00115 2.08073 R11 2.93160 0.03256 0.00153 -0.01340 -0.01206 2.91954 R12 2.69104 -0.00077 0.00001 -0.00000 0.00000 2.69104 R13 2.08079 0.00052 -0.00035 0.00194 0.00159 2.08238 R14 2.91212 0.09489 -0.00244 0.02566 0.02322 2.93534 R15 2.68364 0.12095 0.00091 0.00447 0.00540 2.68903 R16 2.07220 -0.00015 -0.00007 0.00031 0.00024 2.07244 R17 2.66968 0.01909 -0.00279 0.01636 0.01358 2.68325 R18 2.07180 -0.00028 0.00022 -0.00178 -0.00156 2.07024 R19 2.06870 0.00024 -0.00035 0.00194 0.00160 2.07030 R20 2.99064 -0.03865 -0.00588 0.03481 0.02893 3.01957 R21 1.83361 -0.00068 0.00032 -0.00149 -0.00117 1.83244 R22 1.83471 -0.00033 0.00023 -0.00096 -0.00073 1.83398 R23 1.83271 -0.00045 0.00038 -0.00195 -0.00157 1.83114 R24 2.96504 0.06903 -0.00481 0.03028 0.02547 2.99051 R25 2.97183 0.00853 -0.00557 0.03258 0.02701 2.99885 R26 2.79938 0.00580 -0.00098 0.00381 0.00283 2.80221 R27 2.98121 0.02864 -0.00622 0.03796 0.03174 3.01295 R28 1.81888 0.00863 -0.00326 0.01942 0.01616 1.83504 R29 1.81237 0.01029 -0.00294 0.01680 0.01386 1.82623 R30 2.97916 0.02356 -0.00594 0.03562 0.02968 3.00884 R31 2.97371 0.00367 -0.00563 0.03287 0.02724 3.00094 R32 2.79438 -0.05935 -0.00110 0.00366 0.00255 2.79693 R33 1.81392 0.01163 -0.00293 0.01677 0.01384 1.82777 R34 1.81262 0.01290 -0.00293 0.01705 0.01412 1.82674 A1 1.99522 -0.23893 -0.00168 -0.02236 -0.02376 1.97146 A2 1.89069 0.00438 0.00093 0.01089 0.01126 1.90195 A3 1.86249 0.02020 0.00110 -0.00247 -0.00135 1.86114 A4 1.89099 0.14967 0.00116 -0.00585 -0.00449 1.88650 A5 1.87770 0.08506 -0.00101 0.01779 0.01671 1.89441 A6 1.94786 -0.02524 -0.00057 0.00209 0.00160 1.94946 A7 1.83829 0.05016 0.00203 0.00470 0.00618 1.84447 A8 1.90892 -0.01886 0.00043 -0.00360 -0.00309 1.90583 A9 1.90804 -0.01051 -0.00041 0.00030 0.00017 1.90821 A10 1.97483 -0.02687 -0.00059 -0.00197 -0.00239 1.97245 A11 1.89060 -0.00150 0.00092 -0.00749 -0.00641 1.88419 A12 1.93974 0.00959 -0.00218 0.00789 0.00558 1.94532 A13 1.97642 -0.03511 -0.00031 -0.00715 -0.00837 1.96805 A14 1.92960 0.04196 -0.00048 0.00691 0.00661 1.93621 A15 1.90606 -0.02007 0.00042 -0.00266 -0.00212 1.90394 A16 1.85589 0.00790 0.00159 -0.00381 -0.00198 1.85390 A17 1.87304 0.01029 0.00199 -0.01370 -0.01141 1.86163 A18 1.92145 -0.00498 -0.00329 0.02084 0.01739 1.93884 A19 1.96973 0.08751 0.00216 -0.01991 -0.01907 1.95066 A20 1.84414 -0.06353 0.00119 -0.00469 -0.00297 1.84117 A21 1.87201 0.00275 0.00175 -0.01084 -0.00884 1.86318 A22 1.94991 0.00784 -0.00175 0.01392 0.01239 1.96230 A23 1.90157 -0.05033 0.00033 -0.00303 -0.00262 1.89895 A24 1.92453 0.01657 -0.00376 0.02462 0.02060 1.94513 A25 2.01984 -0.14657 0.00066 -0.02179 -0.02091 1.99892 A26 1.95230 -0.10305 0.00141 -0.00879 -0.00792 1.94438 A27 1.89484 0.03560 -0.00095 -0.00917 -0.00996 1.88488 A28 1.89119 0.27234 0.00226 0.03687 0.03945 1.93064 A29 1.87743 -0.03379 -0.00418 0.01167 0.00703 1.88446 A30 1.81579 -0.01187 0.00044 -0.00705 -0.00678 1.80901 A31 1.79681 0.38024 0.00420 0.02035 0.02442 1.82123 A32 1.95484 -0.14230 -0.00253 -0.00735 -0.00972 1.94512 A33 1.94864 -0.02813 -0.00163 0.01559 0.01386 1.96251 A34 1.94090 -0.19439 -0.00066 -0.02108 -0.02171 1.91919 A35 1.92955 -0.04961 0.00146 -0.00277 -0.00172 1.92782 A36 1.89265 0.03807 -0.00070 -0.00418 -0.00488 1.88777 A37 2.08348 0.30282 0.00877 -0.04019 -0.03142 2.05206 A38 1.88495 0.00120 -0.00170 0.01052 0.00882 1.89377 A39 1.88811 0.00073 -0.00113 0.00704 0.00591 1.89402 A40 1.88583 0.00078 -0.00131 0.00844 0.00713 1.89297 A41 1.95835 0.03331 0.00345 0.01045 0.01317 1.97153 A42 2.25193 -0.16246 -0.00157 -0.00962 -0.01120 2.24074 A43 1.75792 0.06961 0.00643 -0.02895 -0.02264 1.73527 A44 2.03706 0.00899 -0.00345 0.02343 0.02000 2.05706 A45 1.81250 -0.04086 0.00219 -0.01680 -0.01471 1.79778 A46 2.01347 0.04112 -0.00359 0.02535 0.02177 2.03525 A47 1.81398 -0.07108 0.00121 -0.00960 -0.00852 1.80545 A48 1.99684 -0.01373 -0.00131 -0.00193 -0.00318 1.99366 A49 1.95789 0.00382 0.00762 -0.05373 -0.04611 1.91179 A50 1.96563 -0.00240 0.00493 -0.03131 -0.02637 1.93926 A51 1.79155 -0.00246 0.00337 -0.01764 -0.01430 1.77725 A52 1.74049 0.00839 0.00423 -0.01856 -0.01437 1.72612 A53 2.07066 -0.02050 -0.00334 0.01160 0.00826 2.07891 A54 1.81595 -0.00559 0.00198 -0.00651 -0.00460 1.81135 A55 1.99340 -0.02234 -0.00165 0.00201 0.00035 1.99375 A56 2.01410 0.04329 -0.00306 0.02217 0.01910 2.03320 A57 1.97622 0.00065 0.00412 -0.02542 -0.02129 1.95492 A58 2.03312 -0.00727 0.00196 -0.01385 -0.01189 2.02123 D1 3.00949 0.00009 0.00086 0.05312 0.05406 3.06355 D2 -1.14611 -0.01278 0.00159 0.05157 0.05315 -1.09296 D3 0.98139 -0.01951 -0.00108 0.05921 0.05819 1.03958 D4 -1.16358 0.03779 0.00191 0.03886 0.04087 -1.12270 D5 0.96401 0.02492 0.00264 0.03730 0.03996 1.00397 D6 3.09151 0.01819 -0.00003 0.04495 0.04501 3.13651 D7 0.93595 0.02156 0.00236 0.04584 0.04816 0.98412 D8 3.06354 0.00869 0.00309 0.04429 0.04725 3.11079 D9 -1.09215 0.00196 0.00041 0.05194 0.05229 -1.03985 D10 -2.74041 0.01217 -0.01161 0.03618 0.02457 -2.71585 D11 1.43282 0.05498 -0.01253 0.04117 0.02875 1.46157 D12 -0.67550 -0.04853 -0.01192 0.03176 0.01974 -0.65577 D13 1.27193 -0.04656 -0.00680 -0.04015 -0.04721 1.22472 D14 -2.83773 -0.24279 -0.00754 -0.06442 -0.07213 -2.90987 D15 -0.77350 -0.05936 -0.00839 -0.04504 -0.05350 -0.82700 D16 0.90087 0.00597 -0.00014 0.02847 0.02806 0.92893 D17 -1.17967 -0.01006 -0.00163 0.03328 0.03159 -1.14808 D18 2.98682 -0.01748 0.00247 0.00471 0.00700 2.99383 D19 -1.18344 0.01156 -0.00165 0.03093 0.02917 -1.15427 D20 3.01920 -0.00447 -0.00314 0.03574 0.03271 3.05191 D21 0.90251 -0.01189 0.00097 0.00717 0.00812 0.91063 D22 2.94088 0.01871 0.00088 0.02765 0.02833 2.96921 D23 0.86033 0.00267 -0.00061 0.03246 0.03186 0.89220 D24 -1.25636 -0.00474 0.00350 0.00389 0.00728 -1.24908 D25 -2.91735 -0.01693 -0.01006 0.06259 0.05281 -2.86454 D26 -0.87412 0.01678 -0.00760 0.06487 0.05702 -0.81710 D27 1.25751 0.00250 -0.00844 0.05954 0.05107 1.30858 D28 -0.70209 -0.05882 0.00286 -0.08361 -0.08059 -0.78268 D29 1.43357 -0.03967 0.00281 -0.08146 -0.07856 1.35501 D30 -2.79651 -0.05087 -0.00009 -0.06064 -0.06058 -2.85709 D31 1.42037 -0.02245 0.00316 -0.08195 -0.07878 1.34158 D32 -2.72716 -0.00330 0.00311 -0.07980 -0.07675 -2.80391 D33 -0.67406 -0.01450 0.00021 -0.05898 -0.05877 -0.73283 D34 -2.80688 -0.01911 0.00115 -0.06652 -0.06531 -2.87219 D35 -0.67122 0.00003 0.00110 -0.06437 -0.06328 -0.73450 D36 1.38188 -0.01117 -0.00179 -0.04355 -0.04530 1.33659 D37 -0.95622 -0.00389 0.00004 -0.00320 -0.00361 -0.95983 D38 -3.10827 0.00895 -0.00031 0.00387 0.00398 -3.10430 D39 1.15133 -0.00501 -0.00186 0.01160 0.00977 1.16110 D40 -1.46810 -0.13095 -0.01178 0.05511 0.04334 -1.42477 D41 0.70918 0.03564 -0.00683 0.08053 0.07365 0.78284 D42 2.70291 -0.01423 -0.00609 0.06177 0.05551 2.75842 D43 2.73988 -0.11500 -0.01356 0.06507 0.05169 2.79157 D44 -1.36602 0.05159 -0.00860 0.09049 0.08201 -1.28401 D45 0.62771 0.00172 -0.00786 0.07173 0.06387 0.69158 D46 0.60925 -0.10653 -0.00796 0.02701 0.01904 0.62829 D47 2.78653 0.06006 -0.00301 0.05243 0.04936 2.83589 D48 -1.50293 0.01019 -0.00227 0.03367 0.03122 -1.47171 D49 -3.13048 -0.03084 -0.00475 0.03551 0.03131 -3.09917 D50 -0.98217 0.03960 -0.00236 0.01621 0.01321 -0.96896 D51 1.13522 -0.00760 -0.00559 0.03876 0.03325 1.16847 D52 2.84720 0.14563 0.04879 -0.06790 -0.01929 2.82790 D53 -1.34939 0.07106 0.04922 -0.08442 -0.03548 -1.38488 D54 0.77703 -0.00210 0.04542 -0.08385 -0.03887 0.73816 D55 0.63870 0.16742 0.04439 -0.07043 -0.02549 0.61321 D56 2.72530 0.09285 0.04482 -0.08694 -0.04168 2.68362 D57 -1.43147 0.01968 0.04102 -0.08638 -0.04506 -1.47653 D58 -1.31447 0.06824 0.04487 -0.08544 -0.04059 -1.35505 D59 0.77213 -0.00633 0.04530 -0.10196 -0.05678 0.71536 D60 2.89855 -0.07950 0.04150 -0.10140 -0.06016 2.83839 D61 -1.00476 0.03750 0.00873 -0.02647 -0.01748 -1.02224 D62 1.24234 -0.01910 0.01251 -0.03283 -0.02004 1.22231 D63 -3.04673 0.05227 0.00892 -0.00731 0.00180 -3.04493 D64 -2.76347 -0.12451 -0.01054 -0.00578 -0.01638 -2.77985 D65 1.42348 -0.08248 -0.00967 0.00139 -0.00814 1.41534 D66 -0.68000 0.03189 -0.00932 0.02252 0.01312 -0.66688 D67 2.96459 -0.01456 0.00208 -0.02684 -0.02470 2.93989 D68 1.09871 -0.01046 -0.00221 -0.01030 -0.01255 1.08616 D69 -1.10243 -0.06063 0.00042 -0.03117 -0.03077 -1.13319 D70 -3.02532 0.12144 0.00690 -0.04032 -0.03353 -3.05885 D71 1.06421 0.01138 0.00872 -0.06451 -0.05583 1.00838 D72 -1.15080 0.05651 0.01102 -0.06438 -0.05322 -1.20402 D73 -1.30007 -0.04309 -0.00243 0.01233 0.00999 -1.29008 D74 0.90936 0.04323 -0.00423 0.03543 0.03121 0.94056 D75 3.10976 -0.00212 -0.00729 0.04213 0.03476 -3.13867 D76 2.89181 -0.02320 -0.00261 0.00896 0.00630 2.89812 D77 -1.55904 0.01588 0.00551 -0.03080 -0.02521 -1.58425 D78 0.65184 0.00606 0.00102 -0.00694 -0.00593 0.64591 D79 1.38025 -0.01576 -0.00512 0.02529 0.02017 1.40042 D80 -3.09537 -0.00917 0.00115 -0.00198 -0.00081 -3.09618 D81 -0.88443 0.02732 -0.00232 0.02268 0.02034 -0.86409 D82 -2.92739 0.00525 -0.00477 0.04748 0.04273 -2.88466 D83 1.50966 0.00666 -0.01026 0.07353 0.06327 1.57293 D84 -0.68826 0.01140 -0.00768 0.06146 0.05376 -0.63449 Item Value Threshold Converged? Maximum Force 0.380241 0.002500 NO RMS Force 0.070792 0.001667 NO Maximum Displacement 0.637070 0.010000 NO RMS Displacement 0.139973 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523990 0.000000 3 C 2.453571 1.554611 0.000000 4 C 2.869087 2.574669 1.537197 0.000000 5 C 2.358815 2.923923 2.551675 1.544952 0.000000 6 C 2.974533 3.822944 3.326337 2.606205 1.553315 7 O 1.411211 2.447800 3.745636 4.222182 3.563102 8 O 2.389666 1.406541 2.470797 3.079946 3.471116 9 O 2.908761 2.458261 1.428119 2.372545 3.056143 10 O 3.643747 3.072663 2.358012 1.424039 2.468554 11 O 1.406357 2.386233 2.837425 2.452836 1.422975 12 O 3.095056 4.364378 4.326737 3.745834 2.349923 13 P 4.093963 5.449889 5.512372 5.169594 3.881415 14 O 4.666028 6.159563 6.501946 6.084708 4.624622 15 O 4.132907 5.374149 5.516228 5.569776 4.538993 16 O 5.414136 6.647156 6.405932 5.825834 4.613143 17 P 2.575346 3.890022 4.980510 5.313369 4.327808 18 O 3.802215 4.828700 6.147318 6.641799 5.771360 19 O 2.903737 4.013582 4.880209 5.474051 4.694134 20 O 3.270197 4.759241 5.613561 5.550623 4.251434 21 H 1.096737 2.117160 2.588866 3.091255 2.559150 22 H 2.158922 1.105743 2.167803 3.500688 3.902847 23 H 3.415955 2.179154 1.101073 2.132139 3.460294 24 H 3.749190 3.479288 2.133949 1.101947 2.167615 25 H 3.245667 3.805303 3.450951 2.153255 1.096686 26 H 4.034187 4.754639 4.016725 3.036597 2.203947 27 H 2.957476 3.635920 3.033846 2.779019 2.216388 28 H 3.220403 1.945358 2.546394 3.232767 3.991873 29 H 3.197006 2.583575 1.965159 3.229659 3.889817 30 H 4.225250 3.905082 3.216463 1.959761 2.604230 31 H 4.241813 5.764838 6.330278 6.061111 4.629101 32 H 6.108977 7.342174 7.116471 6.649923 5.495013 33 H 4.195234 5.204978 6.569545 6.936562 6.013711 34 H 3.730600 4.897815 5.625041 6.126540 5.246761 6 7 8 9 10 6 C 0.000000 7 O 4.092039 0.000000 8 O 4.720447 2.881192 0.000000 9 O 3.126850 4.177594 3.705667 0.000000 10 O 3.833355 4.801094 2.915774 3.561001 0.000000 11 O 2.448324 2.280737 2.758226 3.509372 3.049770 12 O 1.419917 3.772694 5.177239 4.175301 4.818451 13 P 2.703896 4.459860 6.400296 5.056100 6.336219 14 O 3.818755 4.636444 6.871748 6.293427 7.045915 15 O 3.371809 4.395960 6.508546 4.800291 6.846623 16 O 3.222006 5.962188 7.603706 5.842806 6.999595 17 P 4.369302 1.597888 4.468765 5.078948 6.077250 18 O 5.947687 2.476176 5.156752 6.334324 7.244994 19 O 4.370059 2.420788 4.978988 4.553985 6.486338 20 O 4.118433 2.654267 5.261032 5.716900 6.309702 21 H 2.573665 2.044182 3.309249 2.454823 4.183978 22 H 4.559074 2.712824 2.083019 2.629095 4.053275 23 H 4.326146 4.591842 2.679652 2.093660 2.415530 24 H 2.678968 5.146475 4.114572 2.433550 2.095170 25 H 2.160259 4.267962 4.043752 4.077258 2.568387 26 H 1.095523 5.167047 5.580608 3.766983 4.160248 27 H 1.095556 4.123152 4.777407 2.396899 4.171154 28 H 5.274294 3.817503 0.969686 3.858622 2.815271 29 H 3.939464 4.262552 3.872572 0.970499 4.283939 30 H 3.931827 5.339801 3.690717 4.289918 0.968999 31 H 4.068229 3.957379 6.401379 6.227294 6.952348 32 H 4.055556 6.579459 8.369674 6.419302 7.875158 33 H 6.341044 2.825430 5.296298 6.922842 7.386474 34 H 4.666131 3.316146 5.906194 5.138632 7.221574 11 12 13 14 15 11 O 0.000000 12 O 2.541591 0.000000 13 P 3.905501 1.582510 0.000000 14 O 4.311128 2.417654 1.586921 0.000000 15 O 4.435844 2.626123 1.482867 2.612536 0.000000 16 O 5.026660 2.486367 1.594385 2.497390 2.584840 17 P 3.174239 3.577922 3.711976 3.591417 3.544834 18 O 4.490600 5.146724 5.159784 4.790057 4.859568 19 O 3.864730 3.784555 3.569947 3.956738 2.788476 20 O 3.260621 2.963669 2.972912 2.353530 3.316248 21 H 2.078714 2.729735 3.466457 4.327769 3.257853 22 H 3.338046 5.043568 5.903211 6.663848 5.550312 23 H 3.774746 5.395833 6.602957 7.595565 6.580585 24 H 3.366420 4.032650 5.356440 6.448013 5.747455 25 H 1.990997 2.720260 4.297260 4.807251 5.220457 26 H 3.358046 2.068435 3.148458 4.266234 3.978400 27 H 2.942643 2.074546 2.889654 4.252111 3.055046 28 H 3.544096 5.909994 7.177800 7.743349 7.263023 29 H 4.095770 4.830970 5.537185 6.757391 5.041313 30 H 3.342975 4.864950 6.430310 7.050856 7.128698 31 H 4.023418 2.682419 2.119423 0.971059 2.792905 32 H 5.861401 3.342455 2.141478 2.928332 2.683626 33 H 4.659047 5.488027 5.617624 5.035554 5.530569 34 H 4.544402 3.929841 3.311116 3.661484 2.315498 16 17 18 19 20 16 O 0.000000 17 P 5.299848 0.000000 18 O 6.739337 1.592211 0.000000 19 O 5.102800 1.588032 2.502353 0.000000 20 O 4.451810 1.480070 2.580753 2.609501 0.000000 21 H 4.762003 2.645924 4.020807 2.398032 3.312315 22 H 7.165547 4.042296 4.768108 3.863095 5.160191 23 H 7.442600 5.939251 6.985895 5.836423 6.643778 24 H 5.744831 6.099439 7.505842 6.073822 6.258335 25 H 4.823884 4.960109 6.357808 5.542660 4.626169 26 H 3.110084 5.400179 6.984735 5.388157 4.990797 27 H 3.476537 4.404998 5.952124 4.025660 4.438649 28 H 8.300954 5.405706 6.066175 5.802894 6.213233 29 H 6.429557 5.156079 6.251031 4.444026 6.001140 30 H 6.941215 6.497851 7.711537 7.017248 6.520905 31 H 3.359996 2.774616 3.861781 3.363648 1.463417 32 H 0.966400 5.771588 7.125151 5.396945 4.966743 33 H 7.161293 2.150553 0.967214 3.374757 2.760197 34 H 4.762738 2.189278 2.976222 0.966670 2.789180 21 22 23 24 25 21 H 0.000000 22 H 2.437270 0.000000 23 H 3.636307 2.566045 0.000000 24 H 3.709927 4.259093 2.533916 0.000000 25 H 3.576296 4.852189 4.208301 2.640754 0.000000 26 H 3.648961 5.520000 4.893522 2.761491 2.403440 27 H 2.231669 4.149566 4.029352 2.723100 3.076620 28 H 4.022820 2.429696 2.334887 4.158481 4.521651 29 H 2.701902 2.327912 2.386799 3.365502 4.942357 30 H 4.755751 4.935953 3.347685 2.389875 2.292500 31 H 4.023106 6.213168 7.413400 6.570911 4.885529 32 H 5.363799 7.760972 8.150582 6.527188 5.767996 33 H 4.600170 5.268948 7.378228 7.862402 6.460615 34 H 3.093844 4.758059 6.612231 6.623372 6.052209 26 27 28 29 30 26 H 0.000000 27 H 1.774432 0.000000 28 H 6.041435 5.274112 0.000000 29 H 4.646657 3.115761 3.983995 0.000000 30 H 4.060700 4.471583 3.661741 5.094331 0.000000 31 H 4.710419 4.452276 7.317406 6.607509 7.036737 32 H 3.953200 4.132924 9.072663 6.920308 7.855990 33 H 7.347108 6.490109 6.215447 6.911640 7.782681 34 H 5.591213 4.301235 6.728354 5.047579 7.696549 31 32 33 34 31 H 0.000000 32 H 3.782494 0.000000 33 H 4.074885 7.604512 0.000000 34 H 3.156990 4.900777 3.836631 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.082376 0.794145 0.088750 2 6 0 2.525486 0.945783 0.554566 3 6 0 3.002535 -0.488450 0.918178 4 6 0 2.783453 -1.495185 -0.222639 5 6 0 1.383094 -1.345392 -0.857802 6 6 0 0.242056 -2.054350 -0.077931 7 8 0 0.460512 2.030373 -0.187913 8 8 0 3.284081 1.533403 -0.473827 9 8 0 2.282415 -0.996194 2.042077 10 8 0 3.831869 -1.248456 -1.154215 11 8 0 1.059907 0.021460 -1.086109 12 8 0 -0.946322 -1.449712 -0.566125 13 15 0 -2.374268 -1.399368 0.114150 14 8 0 -3.191363 -0.693474 -1.048772 15 8 0 -2.478382 -0.791488 1.462681 16 8 0 -2.860298 -2.916098 0.040861 17 15 0 -1.133693 2.092656 -0.099167 18 8 0 -1.403030 3.660694 -0.161230 19 8 0 -1.308098 1.739417 1.439225 20 8 0 -1.939608 1.299560 -1.054209 21 1 0 0.538375 0.305273 0.906002 22 1 0 2.550521 1.557113 1.475607 23 1 0 4.085189 -0.468050 1.117696 24 1 0 2.866667 -2.500598 0.220653 25 1 0 1.420887 -1.774337 -1.866414 26 1 0 0.225484 -3.130458 -0.282598 27 1 0 0.325909 -1.914036 1.005362 28 1 0 4.224223 1.398229 -0.278503 29 1 0 2.370527 -0.366062 2.774906 30 1 0 3.712017 -1.837615 -1.914140 31 1 0 -2.957116 0.248215 -1.084896 32 1 0 -3.624187 -3.064896 0.613801 33 1 0 -1.365503 3.999363 -1.066436 34 1 0 -2.201037 1.493349 1.715921 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3990167 0.2609468 0.1896913 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2371.1411716874 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.55675891 A.U. after 13 cycles Convg = 0.4714D-08 -V/T = 2.0066 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.145568574 RMS 0.026277956 Step number 7 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.26D-01 RLast= 4.24D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00401 0.00500 0.00771 0.01285 0.01322 Eigenvalues --- 0.01333 0.01703 0.02581 0.02892 0.03496 Eigenvalues --- 0.03712 0.04370 0.04533 0.04709 0.04881 Eigenvalues --- 0.04979 0.05320 0.05378 0.05504 0.05511 Eigenvalues --- 0.05525 0.05623 0.05766 0.05786 0.06187 Eigenvalues --- 0.06510 0.06856 0.07078 0.07228 0.07375 Eigenvalues --- 0.08793 0.09388 0.10318 0.11275 0.11911 Eigenvalues --- 0.13661 0.14003 0.14063 0.14134 0.14334 Eigenvalues --- 0.14647 0.14981 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16042 0.16198 0.16470 0.16569 Eigenvalues --- 0.16794 0.18423 0.19981 0.20076 0.21181 Eigenvalues --- 0.21377 0.21805 0.22111 0.22778 0.24551 Eigenvalues --- 0.25464 0.25923 0.26383 0.26864 0.27618 Eigenvalues --- 0.29076 0.34088 0.34280 0.34331 0.34392 Eigenvalues --- 0.34403 0.34422 0.34617 0.37891 0.37990 Eigenvalues --- 0.41212 0.41365 0.41420 0.51207 0.51379 Eigenvalues --- 0.51610 0.53336 0.56921 0.66520 0.76881 Eigenvalues --- 0.77087 0.77387 0.81556 0.90772 0.94093 Eigenvalues --- 0.99435 0.99884 0.99949 1.00274 1.03591 Eigenvalues --- 9.767691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.719 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.51476 -0.51476 Cosine: 0.995 > 0.970 Length: 1.005 GDIIS step was calculated using 2 of the last 7 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.145 Iteration 1 RMS(Cart)= 0.15085427 RMS(Int)= 0.00679422 Iteration 2 RMS(Cart)= 0.01396569 RMS(Int)= 0.00017635 Iteration 3 RMS(Cart)= 0.00011197 RMS(Int)= 0.00017103 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017103 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87992 -0.00822 0.00022 0.00528 0.00560 2.88552 R2 2.66680 0.02973 0.00164 0.00796 0.00960 2.67640 R3 2.65763 0.03140 -0.00013 -0.00204 -0.00213 2.65550 R4 2.07253 -0.00106 -0.00011 -0.00068 -0.00079 2.07174 R5 2.93779 -0.01319 0.00007 0.00365 0.00378 2.94157 R6 2.65798 0.00007 -0.00055 -0.00164 -0.00219 2.65579 R7 2.08955 0.00032 0.00015 0.00052 0.00067 2.09022 R8 2.90488 -0.00756 -0.00059 0.00125 0.00062 2.90550 R9 2.69875 -0.00191 -0.00005 -0.00115 -0.00120 2.69755 R10 2.08073 0.00041 0.00009 0.00045 0.00053 2.08126 R11 2.91954 0.01290 -0.00090 -0.00467 -0.00568 2.91386 R12 2.69104 -0.00313 0.00000 -0.00161 -0.00161 2.68943 R13 2.08238 0.00024 0.00012 0.00042 0.00054 2.08292 R14 2.93534 0.03022 0.00174 0.00339 0.00513 2.94047 R15 2.68903 0.04186 0.00040 -0.00088 -0.00053 2.68851 R16 2.07244 -0.00015 0.00002 0.00000 0.00002 2.07246 R17 2.68325 0.00737 0.00101 0.00370 0.00471 2.68797 R18 2.07024 0.00031 -0.00012 -0.00018 -0.00030 2.06994 R19 2.07030 -0.00128 0.00012 -0.00048 -0.00036 2.06994 R20 3.01957 -0.00733 0.00216 0.00834 0.01050 3.03007 R21 1.83244 -0.00031 -0.00009 -0.00028 -0.00037 1.83207 R22 1.83398 0.00010 -0.00005 -0.00005 -0.00010 1.83388 R23 1.83114 0.00043 -0.00012 -0.00010 -0.00022 1.83092 R24 2.99051 0.03000 0.00190 0.00746 0.00937 2.99988 R25 2.99885 -0.00498 0.00202 0.00471 0.00673 3.00557 R26 2.80221 0.00837 0.00021 0.00176 0.00197 2.80418 R27 3.01295 0.01655 0.00237 0.00906 0.01144 3.02439 R28 1.83504 0.01350 0.00121 0.00669 0.00790 1.84294 R29 1.82623 0.00389 0.00104 0.00318 0.00422 1.83045 R30 3.00884 0.01104 0.00222 0.00770 0.00992 3.01876 R31 3.00094 0.00406 0.00204 0.00713 0.00917 3.01011 R32 2.79693 -0.01490 0.00019 0.00155 0.00174 2.79867 R33 1.82777 0.00475 0.00103 0.00330 0.00433 1.83210 R34 1.82674 0.00698 0.00106 0.00386 0.00491 1.83165 A1 1.97146 -0.08870 -0.00178 -0.01409 -0.01553 1.95594 A2 1.90195 0.00373 0.00084 0.00935 0.00972 1.91168 A3 1.86114 0.01059 -0.00010 0.00583 0.00567 1.86681 A4 1.88650 0.05433 -0.00034 0.00348 0.00335 1.88985 A5 1.89441 0.02993 0.00125 0.00221 0.00341 1.89782 A6 1.94946 -0.01230 0.00012 -0.00726 -0.00708 1.94238 A7 1.84447 0.01821 0.00046 0.01590 0.01579 1.86026 A8 1.90583 -0.00913 -0.00023 -0.00458 -0.00467 1.90116 A9 1.90821 -0.00224 0.00001 -0.00266 -0.00248 1.90573 A10 1.97245 -0.00738 -0.00018 -0.00159 -0.00161 1.97084 A11 1.88419 -0.00170 -0.00048 -0.00314 -0.00348 1.88071 A12 1.94532 0.00308 0.00042 -0.00303 -0.00275 1.94258 A13 1.96805 -0.01250 -0.00063 0.00189 0.00072 1.96877 A14 1.93621 0.01407 0.00049 0.00165 0.00221 1.93843 A15 1.90394 -0.00671 -0.00016 -0.00265 -0.00260 1.90134 A16 1.85390 0.00225 -0.00015 0.00114 0.00115 1.85505 A17 1.86163 0.00569 -0.00085 -0.00039 -0.00105 1.86057 A18 1.93884 -0.00306 0.00130 -0.00167 -0.00047 1.93837 A19 1.95066 0.02704 -0.00143 -0.00775 -0.00997 1.94069 A20 1.84117 -0.01798 -0.00022 0.00343 0.00351 1.84469 A21 1.86318 0.00039 -0.00066 -0.00140 -0.00188 1.86130 A22 1.96230 0.00270 0.00093 0.00508 0.00614 1.96844 A23 1.89895 -0.01551 -0.00020 -0.00092 -0.00091 1.89804 A24 1.94513 0.00407 0.00154 0.00122 0.00261 1.94773 A25 1.99892 -0.06087 -0.00156 -0.01951 -0.02092 1.97800 A26 1.94438 -0.03160 -0.00059 -0.01001 -0.01136 1.93303 A27 1.88488 0.01412 -0.00074 0.00799 0.00755 1.89243 A28 1.93064 0.09687 0.00295 0.00215 0.00505 1.93569 A29 1.88446 -0.00756 0.00053 0.01498 0.01534 1.89980 A30 1.80901 -0.00728 -0.00051 0.00851 0.00807 1.81708 A31 1.82123 0.14557 0.00182 0.01851 0.02027 1.84150 A32 1.94512 -0.04485 -0.00073 0.00952 0.00872 1.95384 A33 1.96251 -0.02328 0.00104 -0.01912 -0.01804 1.94447 A34 1.91919 -0.07074 -0.00162 -0.00102 -0.00284 1.91634 A35 1.92782 -0.02328 -0.00013 -0.00671 -0.00677 1.92105 A36 1.88777 0.01572 -0.00036 -0.00075 -0.00111 1.88666 A37 2.05206 0.12123 -0.00235 0.00479 0.00244 2.05450 A38 1.89377 0.00045 0.00066 0.00227 0.00293 1.89670 A39 1.89402 0.00003 0.00044 0.00125 0.00169 1.89571 A40 1.89297 -0.00024 0.00053 0.00113 0.00166 1.89463 A41 1.97153 0.00593 0.00098 -0.01464 -0.01446 1.95707 A42 2.24074 -0.07545 -0.00084 -0.01724 -0.01807 2.22266 A43 1.73527 0.03559 -0.00169 0.00686 0.00516 1.74044 A44 2.05706 -0.00891 0.00149 -0.00962 -0.00812 2.04894 A45 1.79778 -0.01171 -0.00110 0.00086 -0.00025 1.79753 A46 2.03525 0.01015 0.00163 0.00058 0.00221 2.03746 A47 1.80545 -0.02542 -0.00064 -0.00061 -0.00126 1.80419 A48 1.99366 -0.00035 -0.00024 0.00301 0.00277 1.99642 A49 1.91179 0.00169 -0.00345 -0.01046 -0.01391 1.89788 A50 1.93926 -0.00007 -0.00197 -0.00585 -0.00782 1.93144 A51 1.77725 -0.00102 -0.00107 -0.00308 -0.00417 1.77308 A52 1.72612 0.01073 -0.00107 0.00561 0.00452 1.73065 A53 2.07891 -0.01024 0.00062 -0.00102 -0.00043 2.07848 A54 1.81135 0.00146 -0.00034 0.00350 0.00316 1.81451 A55 1.99375 -0.01118 0.00003 -0.00557 -0.00556 1.98819 A56 2.03320 0.01235 0.00143 0.00177 0.00320 2.03640 A57 1.95492 0.00131 -0.00159 -0.00419 -0.00578 1.94914 A58 2.02123 -0.00136 -0.00089 -0.00037 -0.00126 2.01998 D1 3.06355 -0.00146 0.00404 0.03890 0.04296 3.10651 D2 -1.09296 -0.00460 0.00397 0.04378 0.04773 -1.04524 D3 1.03958 -0.00800 0.00435 0.03546 0.03986 1.07945 D4 -1.12270 0.01261 0.00305 0.04067 0.04380 -1.07890 D5 1.00397 0.00946 0.00299 0.04555 0.04857 1.05254 D6 3.13651 0.00607 0.00336 0.03723 0.04071 -3.10597 D7 0.98412 0.00611 0.00360 0.04053 0.04408 1.02819 D8 3.11079 0.00296 0.00353 0.04541 0.04885 -3.12355 D9 -1.03985 -0.00043 0.00391 0.03709 0.04098 -0.99887 D10 -2.71585 -0.00267 0.00184 -0.04088 -0.03915 -2.75500 D11 1.46157 0.01132 0.00215 -0.04612 -0.04382 1.41775 D12 -0.65577 -0.02351 0.00147 -0.04071 -0.03927 -0.69504 D13 1.22472 -0.01661 -0.00353 0.00167 -0.00232 1.22240 D14 -2.90987 -0.08892 -0.00539 -0.00765 -0.01325 -2.92312 D15 -0.82700 -0.02465 -0.00400 -0.00705 -0.01116 -0.83816 D16 0.92893 -0.00193 0.00210 -0.03901 -0.03701 0.89192 D17 -1.14808 -0.00616 0.00236 -0.04287 -0.04050 -1.18858 D18 2.99383 -0.00702 0.00052 -0.04007 -0.03960 2.95422 D19 -1.15427 0.00162 0.00218 -0.04278 -0.04063 -1.19490 D20 3.05191 -0.00261 0.00244 -0.04664 -0.04412 3.00779 D21 0.91063 -0.00347 0.00061 -0.04384 -0.04323 0.86741 D22 2.96921 0.00388 0.00212 -0.03555 -0.03355 2.93565 D23 0.89220 -0.00034 0.00238 -0.03942 -0.03704 0.85516 D24 -1.24908 -0.00120 0.00054 -0.03661 -0.03614 -1.28522 D25 -2.86454 -0.00535 0.00395 0.01799 0.02220 -2.84235 D26 -0.81710 0.00684 0.00426 0.03382 0.03783 -0.77927 D27 1.30858 0.00155 0.00382 0.02631 0.03012 1.33870 D28 -0.78268 -0.01898 -0.00602 -0.00874 -0.01457 -0.79725 D29 1.35501 -0.01160 -0.00587 -0.00481 -0.01060 1.34441 D30 -2.85709 -0.01562 -0.00453 -0.00239 -0.00677 -2.86386 D31 1.34158 -0.00754 -0.00589 -0.00479 -0.01061 1.33097 D32 -2.80391 -0.00016 -0.00574 -0.00086 -0.00664 -2.81055 D33 -0.73283 -0.00418 -0.00439 0.00157 -0.00281 -0.73564 D34 -2.87219 -0.00713 -0.00488 -0.00634 -0.01110 -2.88328 D35 -0.73450 0.00025 -0.00473 -0.00240 -0.00713 -0.74163 D36 1.33659 -0.00377 -0.00339 0.00002 -0.00330 1.33329 D37 -0.95983 -0.00162 -0.00027 0.00142 0.00089 -0.95895 D38 -3.10430 0.00389 0.00030 -0.00261 -0.00206 -3.10635 D39 1.16110 -0.00258 0.00073 -0.00196 -0.00122 1.15988 D40 -1.42477 -0.04079 0.00324 0.08136 0.08447 -1.34029 D41 0.78284 0.01502 0.00550 0.05963 0.06522 0.84806 D42 2.75842 -0.00215 0.00415 0.06909 0.07313 2.83155 D43 2.79157 -0.03820 0.00386 0.07885 0.08270 2.87428 D44 -1.28401 0.01761 0.00613 0.05712 0.06345 -1.22056 D45 0.69158 0.00043 0.00477 0.06658 0.07136 0.76293 D46 0.62829 -0.03401 0.00142 0.07446 0.07576 0.70405 D47 2.83589 0.02180 0.00369 0.05273 0.05651 2.89240 D48 -1.47171 0.00462 0.00233 0.06219 0.06441 -1.40729 D49 -3.09917 -0.00986 0.00234 0.01242 0.01510 -3.08406 D50 -0.96896 0.01311 0.00099 0.00813 0.00876 -0.96020 D51 1.16847 -0.00214 0.00249 0.01153 0.01403 1.18250 D52 2.82790 0.04781 -0.00144 0.03684 0.03510 2.86300 D53 -1.38488 0.02659 -0.00265 0.05131 0.04850 -1.33638 D54 0.73816 -0.00229 -0.00290 0.04356 0.04045 0.77861 D55 0.61321 0.05788 -0.00190 0.06455 0.06287 0.67608 D56 2.68362 0.03666 -0.00311 0.07903 0.07626 2.75989 D57 -1.47653 0.00777 -0.00337 0.07128 0.06822 -1.40831 D58 -1.35505 0.02123 -0.00303 0.04524 0.04205 -1.31300 D59 0.71536 0.00001 -0.00424 0.05971 0.05545 0.77081 D60 2.83839 -0.02887 -0.00450 0.05196 0.04741 2.88579 D61 -1.02224 0.01156 -0.00131 -0.05614 -0.05728 -1.07952 D62 1.22231 -0.01718 -0.00150 -0.08844 -0.08985 1.13245 D63 -3.04493 0.01363 0.00013 -0.06559 -0.06526 -3.11019 D64 -2.77985 -0.02579 -0.00122 0.12214 0.12092 -2.65893 D65 1.41534 -0.01963 -0.00061 0.10103 0.10044 1.51578 D66 -0.66688 0.02017 0.00098 0.10681 0.10777 -0.55910 D67 2.93989 -0.00971 -0.00185 -0.03418 -0.03603 2.90387 D68 1.08616 -0.01384 -0.00094 -0.03863 -0.03957 1.04659 D69 -1.13319 -0.03234 -0.00230 -0.04489 -0.04719 -1.18039 D70 -3.05885 0.04713 -0.00251 0.02075 0.01823 -3.04062 D71 1.00838 0.01151 -0.00417 0.02043 0.01627 1.02465 D72 -1.20402 0.02780 -0.00398 0.02230 0.01833 -1.18568 D73 -1.29008 -0.00779 0.00075 0.01994 0.02069 -1.26939 D74 0.94056 0.01414 0.00233 0.01332 0.01566 0.95622 D75 -3.13867 0.00017 0.00260 0.01714 0.01973 -3.11893 D76 2.89812 -0.01644 0.00047 -0.00934 -0.00888 2.88924 D77 -1.58425 0.01065 -0.00188 -0.00192 -0.00380 -1.58805 D78 0.64591 0.00418 -0.00044 0.00032 -0.00012 0.64579 D79 1.40042 -0.01003 0.00151 0.00109 0.00261 1.40303 D80 -3.09618 0.00148 -0.00006 0.00708 0.00702 -3.08915 D81 -0.86409 0.01101 0.00152 0.00833 0.00984 -0.85426 D82 -2.88466 0.00576 0.00319 0.02401 0.02721 -2.85745 D83 1.57293 0.00335 0.00473 0.02483 0.02955 1.60248 D84 -0.63449 0.00844 0.00402 0.02809 0.03211 -0.60238 Item Value Threshold Converged? Maximum Force 0.145569 0.002500 NO RMS Force 0.026278 0.001667 NO Maximum Displacement 0.797747 0.010000 NO RMS Displacement 0.159730 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526953 0.000000 3 C 2.472152 1.556611 0.000000 4 C 2.871432 2.577225 1.537526 0.000000 5 C 2.346295 2.919538 2.540818 1.541946 0.000000 6 C 2.913420 3.736777 3.244481 2.588303 1.556029 7 O 1.416289 2.441801 3.758855 4.219256 3.563151 8 O 2.387243 1.405383 2.470248 3.102649 3.514170 9 O 2.956265 2.461293 1.427482 2.373336 3.038915 10 O 3.617904 3.071336 2.360756 1.423186 2.470356 11 O 1.405230 2.396029 2.841143 2.440575 1.422696 12 O 3.087583 4.343063 4.301556 3.755316 2.372383 13 P 3.976769 5.301165 5.394585 5.138319 3.878331 14 O 4.704761 6.183704 6.507894 6.121250 4.674959 15 O 3.852816 5.048729 5.300198 5.469294 4.462239 16 O 5.289373 6.462957 6.224024 5.788140 4.642251 17 P 2.586342 3.901563 5.025170 5.326180 4.322593 18 O 3.808781 4.822166 6.168824 6.648508 5.780951 19 O 2.898232 4.045216 4.943242 5.481152 4.630234 20 O 3.302244 4.782269 5.683016 5.587834 4.284728 21 H 1.096318 2.123713 2.637931 3.121397 2.540019 22 H 2.159948 1.106098 2.167185 3.498682 3.881092 23 H 3.427039 2.179189 1.101355 2.131828 3.452729 24 H 3.765381 3.481867 2.133013 1.102233 2.164515 25 H 3.243353 3.834841 3.457437 2.156265 1.096696 26 H 3.976473 4.660535 3.901597 3.000820 2.212485 27 H 2.835065 3.461523 2.900097 2.752471 2.205764 28 H 3.217775 1.946139 2.533223 3.241604 4.020124 29 H 3.250634 2.587692 1.965685 3.230937 3.873515 30 H 4.188005 3.899635 3.218786 1.960031 2.605707 31 H 4.305749 5.826899 6.373127 6.088402 4.645204 32 H 5.930505 7.087943 6.883102 6.586454 5.504872 33 H 4.207480 5.190540 6.581588 6.943525 6.047207 34 H 3.720369 4.929495 5.691511 6.125495 5.160933 6 7 8 9 10 6 C 0.000000 7 O 4.068247 0.000000 8 O 4.697217 2.839732 0.000000 9 O 3.014461 4.237248 3.703570 0.000000 10 O 3.836670 4.751827 2.933373 3.563841 0.000000 11 O 2.454637 2.286717 2.791479 3.533182 3.006531 12 O 1.422410 3.811783 5.220617 4.121508 4.842233 13 P 2.698717 4.385019 6.320566 4.906726 6.320299 14 O 3.828295 4.745750 6.975365 6.255540 7.106339 15 O 3.359126 4.109783 6.208843 4.620891 6.718853 16 O 3.206680 5.896640 7.536820 5.550645 7.028044 17 P 4.375871 1.603445 4.433758 5.193838 6.028910 18 O 5.952864 2.480347 5.104521 6.414438 7.195469 19 O 4.247785 2.433393 4.977406 4.680104 6.458693 20 O 4.252181 2.659568 5.223611 5.880398 6.256653 21 H 2.475233 2.050690 3.310094 2.543583 4.189779 22 H 4.427582 2.718317 2.080378 2.614655 4.061281 23 H 4.254929 4.589627 2.659868 2.092993 2.421475 24 H 2.677707 5.162412 4.130526 2.434263 2.096464 25 H 2.174097 4.277021 4.145370 4.054743 2.604430 26 H 1.095364 5.152152 5.569338 3.580778 4.179537 27 H 1.095365 4.033768 4.653882 2.244938 4.146091 28 H 5.234849 3.783244 0.969490 3.838673 2.832248 29 H 3.815200 4.333605 3.860792 0.970446 4.287748 30 H 3.966512 5.276604 3.710827 4.293650 0.968882 31 H 4.066762 4.095085 6.508139 6.266368 6.973229 32 H 4.036460 6.451076 8.228681 6.077278 7.872981 33 H 6.393144 2.827429 5.229847 6.996683 7.326531 34 H 4.532160 3.327164 5.902274 5.279510 7.181627 11 12 13 14 15 11 O 0.000000 12 O 2.603199 0.000000 13 P 3.907236 1.587467 0.000000 14 O 4.424324 2.429447 1.590481 0.000000 15 O 4.296757 2.624851 1.483908 2.618263 0.000000 16 O 5.073052 2.494737 1.600437 2.503694 2.593172 17 P 3.161049 3.616410 3.669254 3.681279 3.345782 18 O 4.502497 5.206333 5.122315 4.936803 4.612572 19 O 3.813512 3.625263 3.231181 3.729112 2.305139 20 O 3.257249 3.150915 3.211191 2.676070 3.451666 21 H 2.072517 2.649542 3.259393 4.261872 2.933845 22 H 3.343887 4.975806 5.675569 6.632222 5.130922 23 H 3.769155 5.375147 6.487624 7.604958 6.359953 24 H 3.363409 4.039968 5.348736 6.468952 5.728454 25 H 1.996897 2.734572 4.321999 4.858581 5.172435 26 H 3.379493 2.068464 3.179616 4.275681 4.027761 27 H 2.904635 2.071794 2.841612 4.237061 3.012979 28 H 3.561943 5.936976 7.085098 7.830383 6.962245 29 H 4.124624 4.766488 5.346376 6.705538 4.795038 30 H 3.285144 4.900447 6.454262 7.119685 7.050971 31 H 4.101349 2.675813 2.115986 0.975239 2.794637 32 H 5.872518 3.348887 2.143296 2.932689 2.686862 33 H 4.688972 5.617491 5.681354 5.308019 5.366096 34 H 4.472971 3.722754 2.914276 3.302055 1.860881 16 17 18 19 20 16 O 0.000000 17 P 5.269169 0.000000 18 O 6.713139 1.597459 0.000000 19 O 4.724315 1.592883 2.513405 0.000000 20 O 4.726286 1.480991 2.581340 2.617035 0.000000 21 H 4.511627 2.673964 4.025667 2.387640 3.391781 22 H 6.862933 4.069216 4.768925 3.920844 5.198132 23 H 7.262863 5.971770 6.990476 5.911779 6.691451 24 H 5.703906 6.144463 7.538744 6.110162 6.342142 25 H 4.931273 4.930262 6.366451 5.443109 4.604438 26 H 3.143068 5.414006 7.003214 5.248964 5.144254 27 H 3.368536 4.391468 5.903826 3.909557 4.583448 28 H 8.208583 5.379709 6.020801 5.821028 6.178802 29 H 6.069722 5.291463 6.344775 4.612730 6.179961 30 H 7.050174 6.424243 7.644416 6.956755 6.436134 31 H 3.365032 2.896755 4.054619 3.228888 1.771802 32 H 0.968633 5.695448 7.034326 4.951505 5.234145 33 H 7.269064 2.153134 0.969507 3.384990 2.752315 34 H 4.313148 2.194903 3.001295 0.969269 2.790120 21 22 23 24 25 21 H 0.000000 22 H 2.427071 0.000000 23 H 3.684875 2.577871 0.000000 24 H 3.761962 4.254415 2.530745 0.000000 25 H 3.548192 4.863780 4.223417 2.617084 0.000000 26 H 3.543560 5.368031 4.787805 2.711998 2.444963 27 H 2.090602 3.917342 3.910098 2.759135 3.082557 28 H 4.029416 2.440153 2.300513 4.155772 4.610903 29 H 2.792898 2.314768 2.386821 3.365663 4.926047 30 H 4.748502 4.938016 3.355365 2.397659 2.323739 31 H 4.014222 6.253704 7.457607 6.591804 4.868206 32 H 5.063882 7.368906 7.913525 6.475926 5.864549 33 H 4.615591 5.259061 7.362492 7.895587 6.502661 34 H 3.086832 4.821620 6.695734 6.656593 5.910839 26 27 28 29 30 26 H 0.000000 27 H 1.773436 0.000000 28 H 6.006811 5.138612 0.000000 29 H 4.447998 2.933715 3.956078 0.000000 30 H 4.133727 4.489547 3.683097 5.098506 0.000000 31 H 4.702053 4.455478 7.412176 6.655930 7.037745 32 H 3.996116 4.012817 8.905041 6.488162 7.946752 33 H 7.425265 6.477200 6.149000 6.992596 7.708892 34 H 5.430973 4.212921 6.745549 5.239396 7.616787 31 32 33 34 31 H 0.000000 32 H 3.789459 0.000000 33 H 4.365830 7.656765 0.000000 34 H 2.904516 4.390493 3.857619 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.019379 0.785065 0.135223 2 6 0 2.427325 0.932143 0.707623 3 6 0 2.976538 -0.509876 0.912522 4 6 0 2.838336 -1.384347 -0.344533 5 6 0 1.437237 -1.240815 -0.972163 6 6 0 0.334804 -2.026300 -0.204776 7 8 0 0.388798 2.038840 -0.055278 8 8 0 3.204421 1.692392 -0.183019 9 8 0 2.267558 -1.186211 1.950609 10 8 0 3.879829 -0.967103 -1.220123 11 8 0 1.083126 0.130531 -1.106627 12 8 0 -0.901520 -1.495483 -0.666284 13 15 0 -2.278541 -1.437146 0.121408 14 8 0 -3.223452 -0.880525 -1.030524 15 8 0 -2.296490 -0.704719 1.411839 16 8 0 -2.696228 -2.978266 0.230428 17 15 0 -1.213133 2.065750 -0.119534 18 8 0 -1.514289 3.627074 0.033594 19 8 0 -1.534760 1.469068 1.321925 20 8 0 -1.898323 1.432112 -1.269470 21 1 0 0.437869 0.205129 0.861469 22 1 0 2.367322 1.414604 1.701144 23 1 0 4.052683 -0.453560 1.139948 24 1 0 2.975627 -2.428545 -0.019386 25 1 0 1.480531 -1.608254 -2.004566 26 1 0 0.377896 -3.100888 -0.412686 27 1 0 0.423617 -1.885360 0.877847 28 1 0 4.140651 1.560264 0.031284 29 1 0 2.306094 -0.645252 2.755372 30 1 0 3.798943 -1.458133 -2.051435 31 1 0 -3.017027 0.061234 -1.177397 32 1 0 -3.402317 -3.095690 0.883037 33 1 0 -1.397219 4.098362 -0.805527 34 1 0 -2.440633 1.150118 1.452872 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4001567 0.2644808 0.1922600 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2377.1342137753 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.55579673 A.U. after 13 cycles Convg = 0.5385D-08 -V/T = 2.0067 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.096949088 RMS 0.022615577 Step number 8 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-5.10D-02 RLast= 4.24D-01 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00413 0.00550 0.00840 0.01288 0.01321 Eigenvalues --- 0.01333 0.01700 0.02848 0.03093 0.03556 Eigenvalues --- 0.04031 0.04404 0.04596 0.04714 0.04862 Eigenvalues --- 0.04937 0.05352 0.05443 0.05504 0.05519 Eigenvalues --- 0.05524 0.05772 0.05863 0.06268 0.06453 Eigenvalues --- 0.06833 0.07009 0.07172 0.07270 0.08659 Eigenvalues --- 0.08970 0.10202 0.11027 0.11406 0.12724 Eigenvalues --- 0.13929 0.14051 0.14105 0.14244 0.14459 Eigenvalues --- 0.14838 0.15660 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16050 0.16224 0.16393 0.16606 Eigenvalues --- 0.17731 0.19087 0.19906 0.20566 0.21383 Eigenvalues --- 0.21751 0.21849 0.22729 0.24459 0.25288 Eigenvalues --- 0.25442 0.26396 0.26796 0.27528 0.28128 Eigenvalues --- 0.34085 0.34279 0.34331 0.34392 0.34403 Eigenvalues --- 0.34422 0.34610 0.37701 0.37925 0.41198 Eigenvalues --- 0.41363 0.41413 0.51207 0.51378 0.51608 Eigenvalues --- 0.53041 0.56911 0.66327 0.76685 0.77053 Eigenvalues --- 0.77370 0.81535 0.88210 0.91816 0.94052 Eigenvalues --- 0.99521 0.99710 1.00230 1.03418 1.17008 Eigenvalues --- 9.098671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.33590 1.15664 -0.61457 -0.15506 0.27709 Cosine: 0.847 > 0.670 Length: 1.168 GDIIS step was calculated using 5 of the last 8 vectors. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.165 Iteration 1 RMS(Cart)= 0.06552197 RMS(Int)= 0.00070680 Iteration 2 RMS(Cart)= 0.00204950 RMS(Int)= 0.00006878 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00006878 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006878 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88552 -0.01012 0.00055 0.00248 0.00308 2.88860 R2 2.67640 0.02754 -0.00059 0.00826 0.00768 2.68408 R3 2.65550 0.02222 0.00096 -0.00236 -0.00134 2.65416 R4 2.07174 -0.00172 -0.00001 -0.00070 -0.00071 2.07103 R5 2.94157 0.00091 -0.00037 0.00312 0.00277 2.94433 R6 2.65579 0.00126 0.00022 -0.00117 -0.00095 2.65484 R7 2.09022 0.00014 -0.00015 0.00062 0.00047 2.09070 R8 2.90550 0.00551 -0.00064 0.00277 0.00207 2.90758 R9 2.69755 -0.00188 0.00013 -0.00127 -0.00114 2.69641 R10 2.08126 0.00039 -0.00011 0.00058 0.00047 2.08173 R11 2.91386 0.01334 -0.00033 -0.00144 -0.00181 2.91204 R12 2.68943 -0.00383 0.00031 -0.00224 -0.00193 2.68750 R13 2.08292 0.00024 -0.00009 0.00051 0.00042 2.08334 R14 2.94047 0.02476 0.00137 0.00059 0.00196 2.94243 R15 2.68851 0.02951 0.00094 -0.00079 0.00013 2.68864 R16 2.07246 -0.00015 -0.00003 0.00003 -0.00000 2.07246 R17 2.68797 0.00584 -0.00093 0.00434 0.00341 2.69138 R18 2.06994 0.00002 -0.00006 -0.00002 -0.00008 2.06986 R19 2.06994 -0.00277 0.00011 -0.00099 -0.00088 2.06906 R20 3.03007 -0.00351 -0.00128 0.00893 0.00764 3.03771 R21 1.83207 -0.00020 0.00013 -0.00045 -0.00032 1.83175 R22 1.83388 0.00010 0.00008 -0.00016 -0.00008 1.83380 R23 1.83092 0.00062 0.00009 -0.00014 -0.00005 1.83087 R24 2.99988 0.01633 -0.00113 0.00747 0.00634 3.00621 R25 3.00557 0.00271 -0.00113 0.00531 0.00418 3.00976 R26 2.80418 -0.00657 -0.00041 0.00181 0.00140 2.80558 R27 3.02439 0.01080 -0.00144 0.00947 0.00803 3.03242 R28 1.84294 0.01441 -0.00105 0.00778 0.00673 1.84967 R29 1.83045 0.00232 -0.00073 0.00354 0.00281 1.83326 R30 3.01876 0.00983 -0.00138 0.00830 0.00692 3.02568 R31 3.01011 -0.01629 -0.00138 0.00675 0.00537 3.01548 R32 2.79867 0.00820 -0.00043 0.00342 0.00298 2.80165 R33 1.83210 0.00255 -0.00073 0.00363 0.00290 1.83500 R34 1.83165 0.00243 -0.00079 0.00411 0.00333 1.83498 A1 1.95594 -0.05104 -0.00158 -0.01144 -0.01294 1.94299 A2 1.91168 -0.00888 0.00085 0.00343 0.00403 1.91571 A3 1.86681 -0.00165 -0.00017 0.00487 0.00468 1.87149 A4 1.88985 0.02530 -0.00084 -0.00903 -0.00986 1.87999 A5 1.89782 0.02968 0.00147 0.00646 0.00795 1.90577 A6 1.94238 0.00603 0.00029 0.00597 0.00628 1.94866 A7 1.86026 0.02065 0.00087 0.01034 0.01106 1.87132 A8 1.90116 -0.00386 0.00033 -0.00361 -0.00329 1.89787 A9 1.90573 -0.00797 0.00012 -0.00353 -0.00331 1.90242 A10 1.97084 -0.01749 -0.00087 0.00091 0.00011 1.97096 A11 1.88071 0.00594 0.00015 -0.00253 -0.00233 1.87838 A12 1.94258 0.00352 -0.00057 -0.00123 -0.00185 1.94073 A13 1.96877 -0.02385 -0.00095 0.00272 0.00154 1.97031 A14 1.93843 0.01996 0.00026 0.00195 0.00227 1.94069 A15 1.90134 -0.00722 0.00010 -0.00361 -0.00344 1.89790 A16 1.85505 0.01190 0.00063 0.00214 0.00280 1.85785 A17 1.86057 0.00375 -0.00023 -0.00041 -0.00056 1.86001 A18 1.93837 -0.00512 0.00018 -0.00282 -0.00267 1.93571 A19 1.94069 0.03293 -0.00080 0.00088 -0.00027 1.94042 A20 1.84469 -0.03175 0.00020 -0.00040 -0.00008 1.84461 A21 1.86130 0.01005 0.00019 0.00092 0.00119 1.86249 A22 1.96844 0.00452 -0.00013 0.00175 0.00171 1.97015 A23 1.89804 -0.01946 0.00021 -0.00094 -0.00064 1.89740 A24 1.94773 0.00506 0.00035 -0.00222 -0.00193 1.94581 A25 1.97800 -0.02367 -0.00023 -0.00590 -0.00604 1.97196 A26 1.93303 -0.04201 -0.00002 0.00084 0.00070 1.93372 A27 1.89243 0.01600 -0.00157 0.00168 0.00013 1.89256 A28 1.93569 0.08809 0.00469 0.01022 0.01501 1.95069 A29 1.89980 -0.03377 -0.00159 -0.00278 -0.00450 1.89530 A30 1.81708 -0.00470 -0.00158 -0.00418 -0.00578 1.81130 A31 1.84150 0.08363 0.00311 0.00600 0.00911 1.85061 A32 1.95384 -0.05748 -0.00319 0.00146 -0.00169 1.95215 A33 1.94447 0.01718 0.00242 -0.00798 -0.00555 1.93891 A34 1.91634 -0.03875 -0.00160 0.00132 -0.00029 1.91605 A35 1.92105 -0.01408 0.00009 -0.00275 -0.00270 1.91835 A36 1.88666 0.00895 -0.00082 0.00194 0.00113 1.88780 A37 2.05450 0.09695 0.00114 0.00785 0.00899 2.06349 A38 1.89670 0.00026 -0.00034 0.00229 0.00195 1.89864 A39 1.89571 -0.00054 -0.00024 0.00104 0.00081 1.89652 A40 1.89463 -0.00036 -0.00021 0.00091 0.00070 1.89533 A41 1.95707 0.03534 0.00457 0.00554 0.00993 1.96700 A42 2.22266 -0.01510 -0.00006 -0.00784 -0.00789 2.21477 A43 1.74044 0.00082 0.00057 0.00052 0.00114 1.74158 A44 2.04894 0.01889 0.00099 -0.00544 -0.00449 2.04444 A45 1.79753 -0.01153 -0.00005 0.00080 0.00086 1.79839 A46 2.03746 0.00464 -0.00016 -0.00135 -0.00154 2.03592 A47 1.80419 0.00228 0.00051 0.00366 0.00429 1.80848 A48 1.99642 -0.01611 -0.00182 0.00260 0.00079 1.99721 A49 1.89788 0.00191 0.00024 -0.00796 -0.00772 1.89016 A50 1.93144 0.00100 0.00096 -0.00542 -0.00446 1.92698 A51 1.77308 0.00182 0.00102 -0.00391 -0.00280 1.77028 A52 1.73065 -0.01405 0.00123 -0.00205 -0.00075 1.72990 A53 2.07848 0.00514 -0.00129 0.00514 0.00380 2.08228 A54 1.81451 -0.01336 0.00035 -0.00239 -0.00190 1.81261 A55 1.98819 -0.00372 -0.00072 -0.00207 -0.00280 1.98539 A56 2.03640 0.01958 -0.00031 0.00382 0.00349 2.03989 A57 1.94914 0.00137 0.00086 -0.00412 -0.00326 1.94588 A58 2.01998 0.00517 -0.00022 0.00241 0.00218 2.02216 D1 3.10651 0.02156 0.00559 0.03920 0.04479 -3.13188 D2 -1.04524 0.01060 0.00528 0.04437 0.04962 -0.99562 D3 1.07945 0.00758 0.00486 0.03843 0.04330 1.12275 D4 -1.07890 0.01439 0.00410 0.02278 0.02687 -1.05203 D5 1.05254 0.00343 0.00379 0.02794 0.03170 1.08424 D6 -3.10597 0.00041 0.00337 0.02200 0.02538 -3.08059 D7 1.02819 0.01564 0.00482 0.03479 0.03960 1.06779 D8 -3.12355 0.00468 0.00451 0.03995 0.04442 -3.07913 D9 -0.99887 0.00166 0.00409 0.03402 0.03810 -0.96077 D10 -2.75500 0.02629 -0.00362 0.03212 0.02856 -2.72644 D11 1.41775 0.05246 -0.00308 0.04107 0.03796 1.45571 D12 -0.69504 0.01261 -0.00380 0.03541 0.03158 -0.66345 D13 1.22240 -0.01665 -0.00853 -0.01202 -0.02065 1.20176 D14 -2.92312 -0.06883 -0.01046 -0.02964 -0.04017 -2.96329 D15 -0.83816 -0.01269 -0.00902 -0.02384 -0.03293 -0.87109 D16 0.89192 0.00948 0.00526 -0.02036 -0.01517 0.87675 D17 -1.18858 -0.00352 0.00491 -0.02629 -0.02139 -1.20997 D18 2.95422 -0.00526 0.00443 -0.02159 -0.01719 2.93703 D19 -1.19490 0.01091 0.00480 -0.02321 -0.01846 -1.21336 D20 3.00779 -0.00209 0.00445 -0.02914 -0.02468 2.98311 D21 0.86741 -0.00384 0.00397 -0.02444 -0.02048 0.84692 D22 2.93565 0.01375 0.00599 -0.02043 -0.01452 2.92113 D23 0.85516 0.00075 0.00564 -0.02636 -0.02074 0.83442 D24 -1.28522 -0.00100 0.00516 -0.02166 -0.01655 -1.30177 D25 -2.84235 -0.00662 -0.00249 0.02062 0.01821 -2.82413 D26 -0.77927 0.00581 -0.00173 0.03169 0.02990 -0.74937 D27 1.33870 0.00361 -0.00251 0.02814 0.02561 1.36431 D28 -0.79725 -0.02433 -0.00799 0.01043 0.00248 -0.79477 D29 1.34441 -0.01998 -0.00849 0.01283 0.00436 1.34877 D30 -2.86386 -0.02504 -0.00789 0.01052 0.00268 -2.86118 D31 1.33097 -0.00592 -0.00781 0.01595 0.00814 1.33912 D32 -2.81055 -0.00157 -0.00831 0.01835 0.01003 -2.80053 D33 -0.73564 -0.00663 -0.00770 0.01604 0.00835 -0.72729 D34 -2.88328 -0.00405 -0.00739 0.01356 0.00618 -2.87710 D35 -0.74163 0.00030 -0.00789 0.01596 0.00806 -0.73357 D36 1.33329 -0.00475 -0.00728 0.01365 0.00638 1.33967 D37 -0.95895 -0.00355 -0.00001 0.00235 0.00225 -0.95670 D38 -3.10635 0.00604 0.00059 -0.00354 -0.00284 -3.10919 D39 1.15988 -0.00255 0.00046 -0.00284 -0.00240 1.15748 D40 -1.34029 -0.06422 -0.00354 -0.00787 -0.01141 -1.35171 D41 0.84806 0.00155 0.00261 0.00190 0.00451 0.85256 D42 2.83155 -0.01735 -0.00020 -0.00171 -0.00195 2.82960 D43 2.87428 -0.04945 -0.00316 -0.00914 -0.01227 2.86200 D44 -1.22056 0.01632 0.00299 0.00062 0.00365 -1.21691 D45 0.76293 -0.00259 0.00018 -0.00298 -0.00281 0.76013 D46 0.70405 -0.04473 -0.00368 -0.00680 -0.01051 0.69354 D47 2.89240 0.02104 0.00247 0.00296 0.00541 2.89781 D48 -1.40729 0.00214 -0.00034 -0.00064 -0.00104 -1.40834 D49 -3.08406 -0.00818 -0.00021 0.01020 0.01016 -3.07390 D50 -0.96020 0.01396 -0.00115 0.01206 0.01078 -0.94942 D51 1.18250 -0.00443 -0.00067 0.01045 0.00975 1.19225 D52 2.86300 0.03773 -0.00706 -0.02396 -0.03113 2.83188 D53 -1.33638 0.01131 -0.00879 -0.01786 -0.02675 -1.36312 D54 0.77861 -0.00536 -0.01026 -0.01999 -0.03038 0.74823 D55 0.67608 0.04177 -0.01084 -0.02868 -0.03939 0.63669 D56 2.75989 0.01535 -0.01257 -0.02258 -0.03501 2.72488 D57 -1.40831 -0.00132 -0.01405 -0.02471 -0.03864 -1.44695 D58 -1.31300 0.01878 -0.01033 -0.02764 -0.03799 -1.35099 D59 0.77081 -0.00764 -0.01206 -0.02154 -0.03361 0.73719 D60 2.88579 -0.02431 -0.01353 -0.02367 -0.03724 2.84855 D61 -1.07952 0.01993 0.00444 -0.00385 0.00064 -1.07888 D62 1.13245 0.02374 0.00785 -0.00320 0.00471 1.13716 D63 -3.11019 0.02349 0.00718 -0.00392 0.00331 -3.10688 D64 -2.65893 -0.08160 -0.02030 0.05086 0.03054 -2.62839 D65 1.51578 -0.04120 -0.01760 0.04491 0.02736 1.54314 D66 -0.55910 -0.01971 -0.01557 0.04340 0.02780 -0.53130 D67 2.90387 0.01915 0.00214 -0.00035 0.00168 2.90555 D68 1.04659 0.03637 0.00081 0.00358 0.00450 1.05109 D69 -1.18039 0.01914 0.00112 -0.00298 -0.00187 -1.18225 D70 -3.04062 -0.00766 -0.00490 -0.00794 -0.01274 -3.05336 D71 1.02465 -0.02570 -0.00562 -0.00332 -0.00895 1.01570 D72 -1.18568 -0.00785 -0.00385 -0.00373 -0.00767 -1.19335 D73 -1.26939 -0.00933 -0.00176 0.02291 0.02105 -1.24834 D74 0.95622 0.01813 -0.00031 0.01558 0.01529 0.97151 D75 -3.11893 0.00205 -0.00234 0.02101 0.01874 -3.10020 D76 2.88924 0.00157 -0.00006 -0.00593 -0.00595 2.88329 D77 -1.58805 -0.00033 0.00090 -0.00406 -0.00320 -1.59125 D78 0.64579 -0.00322 -0.00008 -0.00129 -0.00137 0.64442 D79 1.40303 0.00866 -0.00147 0.00751 0.00610 1.40913 D80 -3.08915 -0.00930 0.00050 0.00352 0.00397 -3.08518 D81 -0.85426 0.00316 -0.00008 0.00523 0.00514 -0.84912 D82 -2.85745 0.00158 -0.00014 0.02135 0.02113 -2.83632 D83 1.60248 0.00693 -0.00197 0.02664 0.02474 1.62722 D84 -0.60238 0.00929 -0.00113 0.02869 0.02758 -0.57480 Item Value Threshold Converged? Maximum Force 0.096949 0.002500 NO RMS Force 0.022616 0.001667 NO Maximum Displacement 0.240052 0.010000 NO RMS Displacement 0.066576 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528582 0.000000 3 C 2.484793 1.558074 0.000000 4 C 2.881050 2.580676 1.538623 0.000000 5 C 2.353573 2.921138 2.540692 1.540986 0.000000 6 C 2.942479 3.745381 3.245837 2.583214 1.557067 7 O 1.420352 2.435789 3.766322 4.218367 3.569429 8 O 2.385390 1.404878 2.471178 3.116204 3.531755 9 O 2.985448 2.463944 1.426878 2.376238 3.046483 10 O 3.620492 3.076746 2.360779 1.422163 2.470108 11 O 1.404521 2.400221 2.843604 2.440411 1.422767 12 O 3.088624 4.331234 4.288265 3.754810 2.382801 13 P 3.961979 5.259674 5.349229 5.118703 3.881699 14 O 4.670747 6.140460 6.472771 6.121928 4.693088 15 O 3.825784 4.972469 5.210960 5.410919 4.440863 16 O 5.293100 6.440037 6.197533 5.783605 4.656665 17 P 2.600258 3.900400 5.055273 5.363589 4.373489 18 O 3.819721 4.809331 6.184249 6.663799 5.815082 19 O 2.915785 4.036614 4.991094 5.551349 4.714780 20 O 3.322891 4.799933 5.727189 5.645735 4.354721 21 H 1.095942 2.128384 2.676775 3.161460 2.568690 22 H 2.159111 1.106349 2.166880 3.499349 3.876928 23 H 3.434206 2.178093 1.101604 2.132535 3.451679 24 H 3.779121 3.485393 2.135034 1.102454 2.163361 25 H 3.244548 3.836297 3.457394 2.155523 1.096696 26 H 4.005604 4.677681 3.919711 3.006341 2.212166 27 H 2.892122 3.478426 2.891519 2.729238 2.202331 28 H 3.215167 1.946863 2.524677 3.240107 4.022814 29 H 3.280689 2.590267 1.965658 3.233705 3.881029 30 H 4.184079 3.901295 3.219005 1.959574 2.602134 31 H 4.243295 5.759738 6.315154 6.066008 4.640606 32 H 5.926350 7.049134 6.838322 6.568484 5.512165 33 H 4.217165 5.183566 6.590053 6.943303 6.064234 34 H 3.731927 4.918257 5.738475 6.201268 5.250882 6 7 8 9 10 6 C 0.000000 7 O 4.120804 0.000000 8 O 4.718017 2.799596 0.000000 9 O 3.024880 4.280402 3.703288 0.000000 10 O 3.831804 4.728128 2.951647 3.562965 0.000000 11 O 2.468145 2.281257 2.810467 3.545874 3.005516 12 O 1.424215 3.849812 5.234128 4.106247 4.851500 13 P 2.698076 4.432487 6.308894 4.849858 6.314567 14 O 3.834294 4.753328 6.969423 6.206175 7.127503 15 O 3.348187 4.175234 6.159872 4.516129 6.672006 16 O 3.211445 5.953102 7.540283 5.513195 7.035105 17 P 4.484140 1.607489 4.403353 5.263502 6.040860 18 O 6.058846 2.483479 5.037621 6.483662 7.172053 19 O 4.403334 2.437861 4.936321 4.776623 6.499563 20 O 4.362861 2.667407 5.234054 5.949748 6.300334 21 H 2.528302 2.059600 3.310040 2.605967 4.218916 22 H 4.427329 2.726022 2.078848 2.607704 4.068455 23 H 4.255270 4.583664 2.650046 2.090788 2.418185 24 H 2.665821 5.171866 4.142249 2.436174 2.094403 25 H 2.171661 4.269672 4.165353 4.061904 2.603974 26 H 1.095322 5.197899 5.593249 3.616423 4.176422 27 H 1.094902 4.128483 4.676399 2.242123 4.125403 28 H 5.239755 3.749030 0.969323 3.827421 2.835458 29 H 3.828752 4.383756 3.854527 0.970403 4.286600 30 H 3.958020 5.243905 3.726931 4.295187 0.968853 31 H 4.056135 4.073306 6.478525 6.197514 6.971180 32 H 4.037435 6.509066 8.216469 6.018000 7.867096 33 H 6.477406 2.831627 5.172125 7.055553 7.287762 34 H 4.694810 3.331523 5.865589 5.371836 7.231166 11 12 13 14 15 11 O 0.000000 12 O 2.617536 0.000000 13 P 3.919463 1.590820 0.000000 14 O 4.437788 2.434876 1.592695 0.000000 15 O 4.296241 2.624785 1.484649 2.619555 0.000000 16 O 5.092431 2.501543 1.604689 2.513016 2.598071 17 P 3.187912 3.712946 3.792568 3.730774 3.512072 18 O 4.514480 5.309370 5.276256 5.027717 4.827342 19 O 3.856049 3.743190 3.357183 3.740259 2.486064 20 O 3.304477 3.264663 3.358161 2.766754 3.624101 21 H 2.075949 2.636652 3.210015 4.179186 2.863739 22 H 3.344939 4.945561 5.604780 6.553243 5.021217 23 H 3.768092 5.363639 6.441971 7.571737 6.265282 24 H 3.363625 4.035203 5.322822 6.467401 5.660924 25 H 1.992566 2.761160 4.351230 4.912917 5.175989 26 H 3.383463 2.069789 3.189176 4.289135 4.031022 27 H 2.932545 2.071097 2.827508 4.230471 2.989786 28 H 3.568865 5.938179 7.059950 7.816558 6.896078 29 H 4.138437 4.748596 5.280660 6.640351 4.678638 30 H 3.276536 4.913816 6.460096 7.157293 7.017617 31 H 4.092580 2.666156 2.115092 0.978801 2.795924 32 H 5.887624 3.354415 2.145186 2.941655 2.688339 33 H 4.691720 5.707695 5.829611 5.410773 5.573230 34 H 4.516032 3.848644 3.065038 3.311674 2.104036 16 17 18 19 20 16 O 0.000000 17 P 5.396294 0.000000 18 O 6.873613 1.601123 0.000000 19 O 4.877760 1.595724 2.516657 0.000000 20 O 4.863734 1.482569 2.583409 2.623618 0.000000 21 H 4.500043 2.687728 4.047588 2.417326 3.397827 22 H 6.812164 4.060570 4.762832 3.883500 5.200803 23 H 7.236429 5.987090 6.983582 5.944043 6.726370 24 H 5.692836 6.197666 7.573380 6.205697 6.411738 25 H 4.968278 4.972006 6.385993 5.523478 4.673163 26 H 3.161230 5.518316 7.106118 5.417534 5.246803 27 H 3.351869 4.542495 6.060687 4.113825 4.722185 28 H 8.197397 5.353264 5.957416 5.787433 6.189189 29 H 6.024060 5.358046 6.418380 4.695288 6.241696 30 H 7.068650 6.432062 7.613871 7.001219 6.477598 31 H 3.373510 2.906643 4.118641 3.176662 1.840903 32 H 0.970119 5.829355 7.214213 5.104855 5.378118 33 H 7.417041 2.155385 0.971041 3.388620 2.749728 34 H 4.495395 2.200226 3.017652 0.971029 2.793952 21 22 23 24 25 21 H 0.000000 22 H 2.415456 0.000000 23 H 3.720050 2.581520 0.000000 24 H 3.811291 4.253992 2.535186 0.000000 25 H 3.569599 4.860830 4.221990 2.616425 0.000000 26 H 3.605571 5.380456 4.806108 2.717648 2.430160 27 H 2.187116 3.927401 3.897013 2.716515 3.074191 28 H 4.034163 2.449437 2.280787 4.152285 4.615163 29 H 2.848418 2.308149 2.383981 3.367828 4.933018 30 H 4.772672 4.941390 3.354542 2.399404 2.319241 31 H 3.896570 6.152623 7.400567 6.568230 4.899618 32 H 5.040499 7.298081 7.866394 6.450027 5.897288 33 H 4.632316 5.268274 7.349107 7.910709 6.501019 34 H 3.102036 4.776919 6.729927 6.760480 6.002389 26 27 28 29 30 26 H 0.000000 27 H 1.773754 0.000000 28 H 6.016147 5.140991 0.000000 29 H 4.486248 2.943506 3.942164 0.000000 30 H 4.122750 4.465151 3.685177 5.099329 0.000000 31 H 4.697474 4.439426 7.376181 6.571973 7.051488 32 H 4.014082 3.989343 8.876527 6.417542 7.955208 33 H 7.499234 6.612180 6.091913 7.060458 7.657875 34 H 5.614672 4.419056 6.715365 5.313535 7.673106 31 32 33 34 31 H 0.000000 32 H 3.801452 0.000000 33 H 4.454176 7.827333 0.000000 34 H 2.841758 4.579204 3.872129 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.987333 0.774287 0.141246 2 6 0 2.381721 0.900408 0.754711 3 6 0 2.947889 -0.542428 0.913694 4 6 0 2.835100 -1.374990 -0.375290 5 6 0 1.441080 -1.225012 -1.014705 6 6 0 0.347096 -2.064834 -0.291964 7 8 0 0.391973 2.048883 -0.054594 8 8 0 3.170743 1.709012 -0.080326 9 8 0 2.244408 -1.264228 1.923693 10 8 0 3.883391 -0.918401 -1.220963 11 8 0 1.074922 0.146382 -1.112046 12 8 0 -0.902753 -1.518492 -0.701567 13 15 0 -2.256726 -1.500202 0.133376 14 8 0 -3.239153 -0.882623 -0.957546 15 8 0 -2.226596 -0.830050 1.457828 16 8 0 -2.672677 -3.049260 0.182645 17 15 0 -1.211597 2.136363 -0.124834 18 8 0 -1.450071 3.712831 0.021700 19 8 0 -1.559804 1.561085 1.322281 20 8 0 -1.921730 1.529404 -1.276061 21 1 0 0.375621 0.194741 0.841977 22 1 0 2.291744 1.338317 1.766713 23 1 0 4.021287 -0.477121 1.152616 24 1 0 2.979883 -2.428834 -0.085714 25 1 0 1.501357 -1.554056 -2.059138 26 1 0 0.397208 -3.123584 -0.568127 27 1 0 0.447987 -1.990689 0.795755 28 1 0 4.104458 1.562187 0.134630 29 1 0 2.270234 -0.751213 2.746997 30 1 0 3.813565 -1.374114 -2.073094 31 1 0 -3.016617 0.063789 -1.070830 32 1 0 -3.354709 -3.195104 0.856955 33 1 0 -1.315750 4.172951 -0.822793 34 1 0 -2.473972 1.259376 1.449427 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3842442 0.2671133 0.1900876 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2363.8470628621 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.56330842 A.U. after 12 cycles Convg = 0.4787D-08 -V/T = 2.0068 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.036128954 RMS 0.009997287 Step number 9 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.60D-01 RLast= 2.12D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00398 0.00595 0.01130 0.01260 0.01320 Eigenvalues --- 0.01333 0.01679 0.02720 0.03048 0.03553 Eigenvalues --- 0.04034 0.04425 0.04610 0.04658 0.04792 Eigenvalues --- 0.04952 0.05412 0.05448 0.05505 0.05523 Eigenvalues --- 0.05550 0.05805 0.05833 0.06307 0.06431 Eigenvalues --- 0.06899 0.07007 0.07158 0.07242 0.08660 Eigenvalues --- 0.09631 0.10432 0.11297 0.11739 0.12772 Eigenvalues --- 0.13953 0.14097 0.14127 0.14362 0.14611 Eigenvalues --- 0.14831 0.15729 0.15999 0.16000 0.16001 Eigenvalues --- 0.16007 0.16048 0.16205 0.16641 0.16848 Eigenvalues --- 0.17964 0.19031 0.19953 0.20919 0.21399 Eigenvalues --- 0.21847 0.21999 0.23397 0.24474 0.25423 Eigenvalues --- 0.25622 0.26426 0.27042 0.27693 0.33381 Eigenvalues --- 0.34123 0.34281 0.34333 0.34392 0.34403 Eigenvalues --- 0.34429 0.34640 0.37938 0.41157 0.41337 Eigenvalues --- 0.41398 0.46093 0.51206 0.51378 0.51605 Eigenvalues --- 0.52708 0.57323 0.65937 0.76512 0.77061 Eigenvalues --- 0.77441 0.81555 0.89124 0.93246 0.94538 Eigenvalues --- 0.99521 1.00130 1.00851 1.03526 1.36407 Eigenvalues --- 8.329131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.286 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.51999 -0.72002 0.15354 -0.12078 0.48817 DIIS coeff's: -0.32091 Cosine: 0.679 > 0.620 Length: 1.232 GDIIS step was calculated using 6 of the last 9 vectors. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.380 Iteration 1 RMS(Cart)= 0.06742051 RMS(Int)= 0.00088082 Iteration 2 RMS(Cart)= 0.00171038 RMS(Int)= 0.00009870 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00009869 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009869 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88860 -0.00435 -0.00174 -0.00002 -0.00177 2.88683 R2 2.68408 0.01159 0.00145 0.00484 0.00629 2.69037 R3 2.65416 0.01501 -0.00112 0.00023 -0.00094 2.65322 R4 2.07103 -0.00083 -0.00002 -0.00101 -0.00103 2.07000 R5 2.94433 -0.00063 -0.00027 -0.00120 -0.00156 2.94277 R6 2.65484 0.00170 -0.00065 0.00066 0.00001 2.65485 R7 2.09070 0.00005 0.00035 0.00024 0.00059 2.09128 R8 2.90758 0.00255 0.00050 0.00497 0.00550 2.91308 R9 2.69641 -0.00193 -0.00027 -0.00176 -0.00203 2.69438 R10 2.08173 0.00035 0.00023 0.00045 0.00068 2.08241 R11 2.91204 0.00763 0.00123 0.00505 0.00632 2.91836 R12 2.68750 -0.00319 -0.00061 -0.00189 -0.00250 2.68500 R13 2.08334 0.00016 0.00021 0.00025 0.00045 2.08379 R14 2.94243 0.00761 -0.00217 0.00048 -0.00169 2.94074 R15 2.68864 0.01173 -0.00059 0.00065 0.00015 2.68879 R16 2.07246 -0.00001 0.00008 -0.00000 0.00008 2.07253 R17 2.69138 0.00463 0.00224 0.00296 0.00520 2.69658 R18 2.06986 -0.00010 0.00009 -0.00028 -0.00019 2.06967 R19 2.06906 -0.00207 -0.00025 -0.00159 -0.00184 2.06723 R20 3.03771 0.00063 0.00287 0.00735 0.01022 3.04794 R21 1.83175 -0.00008 -0.00029 -0.00015 -0.00044 1.83131 R22 1.83380 0.00006 -0.00018 -0.00007 -0.00024 1.83355 R23 1.83087 0.00064 -0.00022 0.00025 0.00003 1.83090 R24 3.00621 0.00701 0.00265 0.00594 0.00859 3.01480 R25 3.00976 0.00385 0.00300 0.00517 0.00816 3.01792 R26 2.80558 -0.00205 0.00055 0.00196 0.00251 2.80809 R27 3.03242 0.00768 0.00335 0.00801 0.01136 3.04378 R28 1.84967 0.01131 0.00224 0.00754 0.00978 1.85945 R29 1.83326 0.00107 0.00173 0.00235 0.00408 1.83733 R30 3.02568 0.00656 0.00331 0.00682 0.01013 3.03581 R31 3.01548 -0.00762 0.00301 0.00456 0.00756 3.02304 R32 2.80165 0.00688 0.00087 0.00266 0.00352 2.80517 R33 1.83500 0.00100 0.00171 0.00226 0.00397 1.83897 R34 1.83498 0.00007 0.00179 0.00219 0.00398 1.83896 A1 1.94299 -0.02058 0.00153 -0.00342 -0.00206 1.94093 A2 1.91571 -0.00512 -0.00220 0.00495 0.00286 1.91857 A3 1.87149 -0.00130 -0.00024 0.00583 0.00566 1.87716 A4 1.87999 0.01047 -0.00105 -0.00218 -0.00323 1.87676 A5 1.90577 0.01085 -0.00095 -0.00187 -0.00282 1.90295 A6 1.94866 0.00533 0.00301 -0.00345 -0.00051 1.94815 A7 1.87132 0.00818 -0.00335 0.00089 -0.00233 1.86899 A8 1.89787 -0.00156 -0.00013 -0.00081 -0.00094 1.89693 A9 1.90242 -0.00358 -0.00029 -0.00165 -0.00207 1.90034 A10 1.97096 -0.00616 0.00207 0.00115 0.00310 1.97406 A11 1.87838 0.00181 -0.00024 -0.00091 -0.00120 1.87718 A12 1.94073 0.00157 0.00181 0.00122 0.00307 1.94380 A13 1.97031 -0.01056 0.00071 0.00549 0.00632 1.97662 A14 1.94069 0.00814 -0.00008 -0.00044 -0.00060 1.94010 A15 1.89790 -0.00302 -0.00012 -0.00397 -0.00414 1.89376 A16 1.85785 0.00605 -0.00087 0.00320 0.00232 1.86016 A17 1.86001 0.00176 -0.00003 -0.00017 -0.00023 1.85978 A18 1.93571 -0.00261 0.00042 -0.00408 -0.00366 1.93205 A19 1.94042 0.01743 0.00342 0.01363 0.01728 1.95770 A20 1.84461 -0.01578 -0.00163 -0.00476 -0.00643 1.83817 A21 1.86249 0.00478 -0.00015 0.00123 0.00096 1.86345 A22 1.97015 0.00038 -0.00028 -0.00531 -0.00564 1.96452 A23 1.89740 -0.00853 -0.00065 0.00070 -0.00005 1.89735 A24 1.94581 0.00243 -0.00071 -0.00499 -0.00568 1.94013 A25 1.97196 -0.00004 0.00342 -0.00052 0.00261 1.97457 A26 1.93372 -0.02028 0.00376 0.00206 0.00598 1.93970 A27 1.89256 0.00459 -0.00120 0.00088 -0.00041 1.89216 A28 1.95069 0.03226 -0.00203 0.00605 0.00407 1.95476 A29 1.89530 -0.01899 -0.00371 -0.00641 -0.01000 1.88530 A30 1.81130 0.00173 -0.00096 -0.00263 -0.00348 1.80782 A31 1.85061 0.02609 -0.00627 0.01121 0.00495 1.85556 A32 1.95215 -0.02431 0.00132 -0.00912 -0.00786 1.94429 A33 1.93891 0.01006 0.00076 -0.00099 -0.00034 1.93857 A34 1.91605 -0.01555 0.00048 -0.00464 -0.00405 1.91201 A35 1.91835 0.00026 0.00237 0.00306 0.00543 1.92378 A36 1.88780 0.00339 0.00136 0.00063 0.00194 1.88973 A37 2.06349 0.03594 -0.00252 -0.00795 -0.01046 2.05303 A38 1.89864 -0.00000 0.00082 0.00085 0.00167 1.90032 A39 1.89652 -0.00062 0.00058 -0.00101 -0.00042 1.89609 A40 1.89533 -0.00040 0.00063 0.00004 0.00067 1.89600 A41 1.96700 0.01593 0.00006 -0.00063 -0.00030 1.96670 A42 2.21477 0.00522 0.00197 -0.00794 -0.00598 2.20879 A43 1.74158 -0.00232 -0.00338 0.00105 -0.00247 1.73911 A44 2.04444 0.00779 0.00114 -0.00333 -0.00212 2.04233 A45 1.79839 -0.00315 -0.00106 -0.00070 -0.00200 1.79639 A46 2.03592 0.00236 0.00122 0.00269 0.00394 2.03987 A47 1.80848 0.00217 -0.00092 0.00379 0.00260 1.81108 A48 1.99721 -0.00716 0.00248 -0.00274 -0.00028 1.99693 A49 1.89016 0.00556 -0.00109 -0.00072 -0.00181 1.88835 A50 1.92698 0.00108 -0.00250 -0.00220 -0.00469 1.92229 A51 1.77028 0.00200 -0.00231 0.00276 0.00023 1.77050 A52 1.72990 -0.00768 -0.00511 0.00830 0.00301 1.73291 A53 2.08228 0.00328 0.00376 -0.00851 -0.00465 2.07763 A54 1.81261 -0.00619 -0.00206 0.00253 0.00014 1.81275 A55 1.98539 -0.00007 0.00237 0.00052 0.00291 1.98830 A56 2.03989 0.00654 0.00209 -0.00329 -0.00115 2.03874 A57 1.94588 0.00099 -0.00227 -0.00147 -0.00374 1.94214 A58 2.02216 0.00441 0.00044 -0.00512 -0.00468 2.01748 D1 -3.13188 0.00700 -0.01055 -0.00050 -0.01102 3.14029 D2 -0.99562 0.00355 -0.01020 0.00096 -0.00922 -1.00483 D3 1.12275 0.00233 -0.00825 0.00095 -0.00730 1.11545 D4 -1.05203 0.00376 -0.01235 -0.00216 -0.01448 -1.06651 D5 1.08424 0.00031 -0.01201 -0.00070 -0.01268 1.07156 D6 -3.08059 -0.00090 -0.01005 -0.00071 -0.01076 -3.09135 D7 1.06779 0.00644 -0.01010 0.00012 -0.00992 1.05787 D8 -3.07913 0.00299 -0.00975 0.00157 -0.00812 -3.08725 D9 -0.96077 0.00177 -0.00779 0.00156 -0.00620 -0.96697 D10 -2.72644 0.01986 0.02683 0.00836 0.03515 -2.69130 D11 1.45571 0.03178 0.02920 0.00572 0.03492 1.49062 D12 -0.66345 0.01265 0.02677 0.01230 0.03911 -0.62435 D13 1.20176 -0.00448 0.00555 0.00787 0.01368 1.21544 D14 -2.96329 -0.02611 0.00542 0.00530 0.01089 -2.95240 D15 -0.87109 -0.00288 0.00536 -0.00045 0.00507 -0.86602 D16 0.87675 0.00475 0.00210 -0.02338 -0.02124 0.85551 D17 -1.20997 -0.00152 0.00279 -0.03093 -0.02815 -1.23812 D18 2.93703 -0.00148 0.00244 -0.02286 -0.02042 2.91661 D19 -1.21336 0.00495 0.00323 -0.02365 -0.02038 -1.23374 D20 2.98311 -0.00132 0.00392 -0.03120 -0.02729 2.95582 D21 0.84692 -0.00128 0.00357 -0.02313 -0.01956 0.82736 D22 2.92113 0.00571 -0.00025 -0.02531 -0.02547 2.89567 D23 0.83442 -0.00056 0.00043 -0.03286 -0.03238 0.80204 D24 -1.30177 -0.00052 0.00009 -0.02479 -0.02465 -1.32642 D25 -2.82413 -0.00234 0.00581 0.03379 0.03954 -2.78460 D26 -0.74937 0.00302 0.00283 0.03508 0.03791 -0.71146 D27 1.36431 0.00213 0.00516 0.03560 0.04081 1.40512 D28 -0.79477 -0.00902 0.01307 0.03484 0.04788 -0.74689 D29 1.34877 -0.00851 0.01367 0.03326 0.04691 1.39568 D30 -2.86118 -0.01122 0.01195 0.02574 0.03767 -2.82351 D31 1.33912 -0.00122 0.01279 0.03986 0.05266 1.39178 D32 -2.80053 -0.00070 0.01340 0.03828 0.05169 -2.74884 D33 -0.72729 -0.00342 0.01168 0.03076 0.04245 -0.68484 D34 -2.87710 -0.00034 0.01281 0.03666 0.04947 -2.82763 D35 -0.73357 0.00017 0.01342 0.03508 0.04850 -0.68507 D36 1.33967 -0.00255 0.01169 0.02756 0.03926 1.37893 D37 -0.95670 -0.00127 -0.00054 0.00862 0.00811 -0.94858 D38 -3.10919 0.00282 -0.00079 0.00002 -0.00085 -3.11005 D39 1.15748 -0.00135 -0.00056 0.00049 -0.00002 1.15746 D40 -1.35171 -0.02956 -0.02326 -0.04002 -0.06318 -1.41488 D41 0.85256 -0.00273 -0.02006 -0.03067 -0.05075 0.80182 D42 2.82960 -0.00879 -0.01985 -0.03222 -0.05198 2.77762 D43 2.86200 -0.02173 -0.02332 -0.03980 -0.06309 2.79892 D44 -1.21691 0.00510 -0.02012 -0.03046 -0.05066 -1.26757 D45 0.76013 -0.00096 -0.01991 -0.03201 -0.05189 0.70824 D46 0.69354 -0.01882 -0.02176 -0.03019 -0.05186 0.64168 D47 2.89781 0.00802 -0.01856 -0.02084 -0.03943 2.85838 D48 -1.40834 0.00196 -0.01836 -0.02239 -0.04066 -1.44900 D49 -3.07390 -0.00398 0.00003 0.01204 0.01195 -3.06195 D50 -0.94942 0.00722 0.00301 0.02256 0.02565 -0.92377 D51 1.19225 -0.00186 0.00139 0.01580 0.01724 1.20950 D52 2.83188 0.02058 0.02878 0.00736 0.03628 2.86816 D53 -1.36312 0.00443 0.02639 0.00363 0.03007 -1.33305 D54 0.74823 -0.00100 0.02933 -0.00255 0.02691 0.77515 D55 0.63669 0.02180 0.02281 0.00010 0.02273 0.65943 D56 2.72488 0.00564 0.02042 -0.00363 0.01652 2.74140 D57 -1.44695 0.00022 0.02336 -0.00982 0.01336 -1.43359 D58 -1.35099 0.01326 0.02671 0.00372 0.03057 -1.32042 D59 0.73719 -0.00289 0.02432 -0.00000 0.02436 0.76155 D60 2.84855 -0.00832 0.02726 -0.00619 0.02120 2.86975 D61 -1.07888 0.01103 0.01180 0.01416 0.02598 -1.05290 D62 1.13716 0.02007 0.01755 0.01978 0.03744 1.17460 D63 -3.10688 0.01408 0.01191 0.01362 0.02561 -3.08127 D64 -2.62839 -0.03613 0.00529 0.03487 0.04016 -2.58823 D65 1.54314 -0.01390 0.00724 0.04172 0.04887 1.59201 D66 -0.53130 -0.00869 0.00367 0.04192 0.04567 -0.48563 D67 2.90555 0.01149 0.00438 -0.00576 -0.00113 2.90442 D68 1.05109 0.01948 0.00933 -0.01117 -0.00211 1.04898 D69 -1.18225 0.01521 0.00819 -0.00833 -0.00013 -1.18238 D70 -3.05336 -0.00467 0.00181 -0.03314 -0.03152 -3.08489 D71 1.01570 -0.01056 0.00197 -0.03538 -0.03338 0.98232 D72 -1.19335 -0.00385 -0.00117 -0.02900 -0.02999 -1.22335 D73 -1.24834 -0.00036 0.00160 0.02588 0.02768 -1.22066 D74 0.97151 0.00916 0.00145 0.02406 0.02546 0.99698 D75 -3.10020 0.00314 0.00470 0.02536 0.02990 -3.07029 D76 2.88329 0.00120 0.00177 -0.00907 -0.00740 2.87589 D77 -1.59125 -0.00160 -0.00294 -0.00704 -0.00989 -1.60114 D78 0.64442 -0.00167 -0.00052 -0.00250 -0.00300 0.64142 D79 1.40913 0.00570 0.00475 0.00122 0.00583 1.41496 D80 -3.08518 -0.00349 -0.00251 0.01153 0.00913 -3.07605 D81 -0.84912 0.00014 0.00009 0.00957 0.00969 -0.83942 D82 -2.83632 0.00387 -0.00018 0.05028 0.05029 -2.78603 D83 1.62722 0.00544 0.00495 0.04434 0.04913 1.67635 D84 -0.57480 0.00612 0.00218 0.04384 0.04598 -0.52882 Item Value Threshold Converged? Maximum Force 0.036129 0.002500 NO RMS Force 0.009997 0.001667 NO Maximum Displacement 0.262121 0.010000 NO RMS Displacement 0.068032 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527644 0.000000 3 C 2.481237 1.557248 0.000000 4 C 2.874324 2.587801 1.541534 0.000000 5 C 2.352986 2.931140 2.560826 1.544332 0.000000 6 C 2.967445 3.793719 3.308284 2.587483 1.556172 7 O 1.423682 2.435994 3.765566 4.222154 3.569168 8 O 2.383816 1.404884 2.473006 3.138146 3.534307 9 O 2.997695 2.461880 1.425805 2.379829 3.102137 10 O 3.645025 3.106643 2.356368 1.420840 2.467242 11 O 1.404022 2.401443 2.851120 2.448295 1.422844 12 O 3.156805 4.408751 4.367769 3.769711 2.388636 13 P 4.007401 5.327821 5.424828 5.127232 3.879433 14 O 4.729276 6.207716 6.544400 6.135384 4.697122 15 O 3.834231 5.021026 5.267688 5.398077 4.412652 16 O 5.343603 6.515037 6.284464 5.804032 4.674904 17 P 2.599641 3.893141 5.043325 5.359397 4.375937 18 O 3.827358 4.811898 6.182705 6.672050 5.821462 19 O 2.916505 4.011487 4.958296 5.527225 4.725665 20 O 3.316272 4.795295 5.715755 5.640419 4.348324 21 H 1.095398 2.131418 2.672506 3.138293 2.565259 22 H 2.156983 1.106659 2.165473 3.502297 3.887860 23 H 3.427681 2.174539 1.101962 2.135148 3.461207 24 H 3.758927 3.486292 2.138466 1.102694 2.166431 25 H 3.241616 3.832549 3.465550 2.158181 1.096737 26 H 4.023528 4.710327 3.963215 2.990178 2.205659 27 H 2.909123 3.543016 2.978135 2.742650 2.200562 28 H 3.208789 1.947803 2.515894 3.241791 4.005522 29 H 3.295132 2.584327 1.964332 3.236883 3.932833 30 H 4.200017 3.923617 3.216255 1.958867 2.587246 31 H 4.287074 5.808470 6.363626 6.055476 4.614852 32 H 5.962934 7.114591 6.917351 6.581124 5.522494 33 H 4.227252 5.199637 6.601706 6.963443 6.067406 34 H 3.711473 4.876660 5.677859 6.141671 5.228870 6 7 8 9 10 6 C 0.000000 7 O 4.133711 0.000000 8 O 4.747980 2.802179 0.000000 9 O 3.148362 4.286901 3.700855 0.000000 10 O 3.821122 4.775220 3.009575 3.550389 0.000000 11 O 2.470838 2.280858 2.804379 3.580580 3.035760 12 O 1.426968 3.901471 5.281467 4.251925 4.854580 13 P 2.700588 4.456458 6.347727 4.994784 6.318299 14 O 3.841313 4.795999 7.001943 6.346885 7.135239 15 O 3.334330 4.158428 6.184329 4.633747 6.666505 16 O 3.228625 5.983787 7.590209 5.670561 7.040452 17 P 4.475917 1.612900 4.411822 5.251644 6.088869 18 O 6.059911 2.492044 5.053834 6.477541 7.236972 19 O 4.430946 2.448163 4.924016 4.741581 6.516064 20 O 4.308543 2.670090 5.252406 5.938467 6.353372 21 H 2.560934 2.060053 3.311334 2.622068 4.221937 22 H 4.485049 2.720190 2.081233 2.591882 4.094532 23 H 4.314042 4.579795 2.641424 2.087557 2.393537 24 H 2.653573 5.160394 4.165790 2.425737 2.089471 25 H 2.163431 4.267298 4.146531 4.115006 2.581406 26 H 1.095223 5.210239 5.606864 3.727349 4.128576 27 H 1.093929 4.129996 4.727679 2.394051 4.134911 28 H 5.258530 3.754285 0.969089 3.814641 2.856992 29 H 3.959353 4.388365 3.841325 0.970274 4.273844 30 H 3.919983 5.283029 3.774624 4.289706 0.968871 31 H 4.042436 4.107949 6.487796 6.315614 6.958060 32 H 4.049039 6.523764 8.258931 6.164173 7.868474 33 H 6.462995 2.841275 5.206210 7.061145 7.371470 34 H 4.674527 3.335204 5.843428 5.304208 7.216158 11 12 13 14 15 11 O 0.000000 12 O 2.638267 0.000000 13 P 3.918318 1.595365 0.000000 14 O 4.446313 2.439113 1.597015 0.000000 15 O 4.261280 2.628134 1.485979 2.627579 0.000000 16 O 5.110500 2.507810 1.610699 2.523714 2.604072 17 P 3.203094 3.752737 3.781091 3.777299 3.419976 18 O 4.527834 5.348241 5.270806 5.060997 4.762479 19 O 3.878777 3.861992 3.464397 3.926559 2.507536 20 O 3.319938 3.225068 3.228988 2.695040 3.414733 21 H 2.074740 2.733328 3.287351 4.272471 2.898542 22 H 3.345049 5.040411 5.696107 6.643823 5.099060 23 H 3.764038 5.435468 6.520501 7.639043 6.336651 24 H 3.365604 4.029738 5.310442 6.464069 5.625092 25 H 1.990011 2.743825 4.337305 4.901026 5.140826 26 H 3.384110 2.069226 3.207993 4.310491 4.036474 27 H 2.928605 2.076581 2.821527 4.230151 2.967984 28 H 3.547260 5.973003 7.097049 7.842514 6.930773 29 H 4.169126 4.913847 5.458370 6.809705 4.842811 30 H 3.298565 4.881043 6.430007 7.130861 6.981078 31 H 4.071756 2.656011 2.121321 0.983978 2.814478 32 H 5.894394 3.360192 2.148962 2.955198 2.690131 33 H 4.701731 5.710639 5.778715 5.377293 5.473151 34 H 4.515962 3.925571 3.133843 3.506505 2.052661 16 17 18 19 20 16 O 0.000000 17 P 5.391435 0.000000 18 O 6.872003 1.606481 0.000000 19 O 4.962438 1.599725 2.524169 0.000000 20 O 4.765176 1.484434 2.591957 2.627712 0.000000 21 H 4.571372 2.666138 4.042696 2.406041 3.357665 22 H 6.906711 4.036265 4.750247 3.835138 5.178724 23 H 7.329122 5.975048 6.982056 5.910730 6.715911 24 H 5.692538 6.167771 7.558253 6.150310 6.377620 25 H 4.981958 4.990752 6.400701 5.555371 4.695316 26 H 3.200787 5.521347 7.115231 5.456461 5.211680 27 H 3.352665 4.494030 6.033287 4.086825 4.619105 28 H 8.243673 5.362029 5.981332 5.774672 6.202267 29 H 6.213641 5.343160 6.406805 4.658199 6.228145 30 H 7.040443 6.477289 7.675126 7.018268 6.529795 31 H 3.386972 2.972092 4.167666 3.402917 1.761793 32 H 0.972275 5.797589 7.187137 5.163098 5.248293 33 H 7.375152 2.159247 0.973140 3.396239 2.753408 34 H 4.535779 2.202517 3.045563 0.973134 2.784222 21 22 23 24 25 21 H 0.000000 22 H 2.420034 0.000000 23 H 3.719457 2.587043 0.000000 24 H 3.766759 4.247445 2.555397 0.000000 25 H 3.571063 4.860197 4.212546 2.635751 0.000000 26 H 3.633530 5.425169 4.845338 2.688964 2.419792 27 H 2.199292 4.003003 3.992588 2.704073 3.069062 28 H 4.032943 2.468403 2.261786 4.163754 4.569080 29 H 2.879069 2.288154 2.379869 3.360980 4.980068 30 H 4.766608 4.961316 3.336369 2.400676 2.284563 31 H 3.982460 6.230594 7.442430 6.543150 4.850386 32 H 5.095706 7.383834 7.956581 6.441140 5.906855 33 H 4.626164 5.272615 7.362536 7.909596 6.508411 34 H 3.058676 4.717235 6.671796 6.661294 6.008781 26 27 28 29 30 26 H 0.000000 27 H 1.774130 0.000000 28 H 6.012707 5.193523 0.000000 29 H 4.607782 3.106760 3.924581 0.000000 30 H 4.045652 4.447668 3.697529 5.092596 0.000000 31 H 4.694347 4.428456 7.379204 6.720503 7.003115 32 H 4.052416 3.981647 8.920071 6.601185 7.924687 33 H 7.491270 6.576499 6.134694 7.060789 7.736170 34 H 5.610426 4.330100 6.689933 5.250498 7.657761 31 32 33 34 31 H 0.000000 32 H 3.823175 0.000000 33 H 4.421991 7.759879 0.000000 34 H 3.100302 4.590338 3.894591 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.016207 0.778610 0.106901 2 6 0 2.425445 0.928325 0.677275 3 6 0 2.982172 -0.508197 0.904176 4 6 0 2.806587 -1.429222 -0.319429 5 6 0 1.414108 -1.275639 -0.969333 6 6 0 0.304194 -2.081834 -0.234613 7 8 0 0.420376 2.049014 -0.133785 8 8 0 3.197148 1.683000 -0.221968 9 8 0 2.323187 -1.149375 1.993923 10 8 0 3.862505 -1.082691 -1.204719 11 8 0 1.066176 0.095875 -1.118927 12 8 0 -0.941635 -1.563134 -0.698401 13 15 0 -2.300548 -1.470337 0.132221 14 8 0 -3.267261 -0.892504 -1.000047 15 8 0 -2.255587 -0.729321 1.419469 16 8 0 -2.746549 -3.012194 0.266803 17 15 0 -1.190085 2.135577 -0.114578 18 8 0 -1.423128 3.723740 -0.049704 19 8 0 -1.457037 1.647417 1.385274 20 8 0 -1.960978 1.457398 -1.186652 21 1 0 0.416335 0.237071 0.846351 22 1 0 2.361133 1.421391 1.665933 23 1 0 4.065843 -0.437795 1.091317 24 1 0 2.915208 -2.464742 0.043661 25 1 0 1.471553 -1.640847 -2.001881 26 1 0 0.365821 -3.150244 -0.467453 27 1 0 0.383543 -1.961973 0.849830 28 1 0 4.135504 1.515135 -0.047493 29 1 0 2.390909 -0.579201 2.776065 30 1 0 3.755311 -1.585230 -2.026105 31 1 0 -3.004670 0.038029 -1.182710 32 1 0 -3.429260 -3.104525 0.952879 33 1 0 -1.343885 4.128566 -0.931088 34 1 0 -2.353861 1.315738 1.566068 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3840971 0.2638957 0.1885344 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2357.6126474498 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.56905654 A.U. after 12 cycles Convg = 0.6025D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.035755985 RMS 0.009139510 Step number 10 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.86D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00505 0.00592 0.01046 0.01141 0.01319 Eigenvalues --- 0.01335 0.01759 0.02164 0.03045 0.03502 Eigenvalues --- 0.04025 0.04286 0.04547 0.04664 0.04831 Eigenvalues --- 0.04938 0.05389 0.05456 0.05505 0.05524 Eigenvalues --- 0.05706 0.05763 0.06249 0.06360 0.06497 Eigenvalues --- 0.06811 0.07092 0.07257 0.07327 0.08640 Eigenvalues --- 0.09743 0.10433 0.11320 0.11777 0.12696 Eigenvalues --- 0.13984 0.14091 0.14316 0.14358 0.14613 Eigenvalues --- 0.15378 0.15574 0.15999 0.16000 0.16003 Eigenvalues --- 0.16006 0.16085 0.16623 0.16774 0.17224 Eigenvalues --- 0.18249 0.19091 0.20140 0.20927 0.21471 Eigenvalues --- 0.21858 0.22179 0.24052 0.24670 0.25444 Eigenvalues --- 0.26139 0.26523 0.27221 0.28111 0.33570 Eigenvalues --- 0.34125 0.34284 0.34333 0.34393 0.34403 Eigenvalues --- 0.34451 0.34732 0.38005 0.41268 0.41375 Eigenvalues --- 0.41544 0.46695 0.51206 0.51378 0.51615 Eigenvalues --- 0.54748 0.57272 0.69557 0.76600 0.77077 Eigenvalues --- 0.77490 0.81520 0.86554 0.92825 0.94739 Eigenvalues --- 0.99451 1.00136 1.01126 1.03800 1.22300 Eigenvalues --- 8.669921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.94540 0.03435 -0.43228 0.27490 -0.16791 DIIS coeff's: 0.12779 0.09417 0.61914 -0.24460 -0.25096 Cosine: 0.279 > 0.000 Length: 2.937 GDIIS step was calculated using 10 of the last 10 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.981 Iteration 1 RMS(Cart)= 0.15279759 RMS(Int)= 0.00271430 Iteration 2 RMS(Cart)= 0.00622996 RMS(Int)= 0.00081747 Iteration 3 RMS(Cart)= 0.00001129 RMS(Int)= 0.00081746 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081746 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88683 -0.00510 -0.00333 -0.00137 -0.00465 2.88218 R2 2.69037 0.00988 -0.00836 0.00829 -0.00007 2.69030 R3 2.65322 0.01144 0.00185 -0.00150 0.00039 2.65360 R4 2.07000 -0.00025 0.00190 -0.00109 0.00081 2.07081 R5 2.94277 -0.00159 -0.00666 -0.00326 -0.00983 2.93294 R6 2.65485 0.00146 0.00648 -0.00239 0.00409 2.65893 R7 2.09128 -0.00027 -0.00016 0.00031 0.00015 2.09143 R8 2.91308 0.00020 -0.00660 0.00163 -0.00500 2.90808 R9 2.69438 -0.00126 0.00274 -0.00455 -0.00181 2.69257 R10 2.08241 0.00014 0.00001 0.00084 0.00085 2.08325 R11 2.91836 0.00501 0.00312 0.00193 0.00498 2.92335 R12 2.68500 -0.00089 0.00138 -0.00294 -0.00156 2.68344 R13 2.08379 -0.00010 -0.00010 0.00016 0.00007 2.08386 R14 2.94074 0.00811 -0.01163 -0.00739 -0.01903 2.92171 R15 2.68879 0.01106 -0.00107 -0.00053 -0.00167 2.68711 R16 2.07253 -0.00002 0.00011 0.00015 0.00026 2.07279 R17 2.69658 0.00278 -0.00144 0.00600 0.00456 2.70114 R18 2.06967 -0.00011 0.00182 -0.00075 0.00106 2.07074 R19 2.06723 -0.00025 0.00044 -0.00100 -0.00056 2.06666 R20 3.04794 -0.00426 -0.00323 0.00422 0.00099 3.04893 R21 1.83131 0.00017 -0.00104 0.00030 -0.00074 1.83057 R22 1.83355 0.00004 -0.00119 0.00039 -0.00080 1.83275 R23 1.83090 0.00054 -0.00080 0.00088 0.00008 1.83099 R24 3.01480 0.00659 -0.00134 0.00599 0.00464 3.01945 R25 3.01792 -0.00347 0.00235 -0.00378 -0.00143 3.01649 R26 2.80809 -0.00255 0.00897 -0.00513 0.00385 2.81194 R27 3.04378 0.00349 -0.00276 0.00644 0.00368 3.04746 R28 1.85945 0.00744 0.00121 0.00706 0.00827 1.86772 R29 1.83733 -0.00079 0.00535 -0.00479 0.00056 1.83790 R30 3.03581 0.00195 -0.00019 0.00297 0.00278 3.03859 R31 3.02304 -0.01057 0.00091 -0.00161 -0.00070 3.02234 R32 2.80517 0.00351 0.00783 -0.00237 0.00546 2.81063 R33 1.83897 -0.00086 0.00520 -0.00485 0.00036 1.83933 R34 1.83896 -0.00050 0.00454 -0.00318 0.00136 1.84032 A1 1.94093 -0.02117 -0.00817 -0.00604 -0.01410 1.92683 A2 1.91857 -0.00323 0.00260 0.00912 0.01108 1.92965 A3 1.87716 -0.00079 0.00356 0.00919 0.01276 1.88991 A4 1.87676 0.01115 -0.00148 -0.00560 -0.00701 1.86975 A5 1.90295 0.01128 0.00262 -0.00419 -0.00150 1.90145 A6 1.94815 0.00245 0.00103 -0.00275 -0.00180 1.94636 A7 1.86899 0.00735 0.00158 -0.00637 -0.00486 1.86413 A8 1.89693 -0.00069 -0.00057 -0.00360 -0.00403 1.89290 A9 1.90034 -0.00355 -0.00278 -0.00515 -0.00794 1.89240 A10 1.97406 -0.00660 0.00138 0.00369 0.00484 1.97890 A11 1.87718 0.00236 0.00334 0.00100 0.00378 1.88096 A12 1.94380 0.00137 -0.00223 0.00951 0.00716 1.95097 A13 1.97662 -0.00817 -0.00070 -0.00255 -0.00347 1.97315 A14 1.94010 0.00741 -0.00071 -0.00299 -0.00381 1.93629 A15 1.89376 -0.00319 0.00033 0.00083 0.00102 1.89479 A16 1.86016 0.00386 -0.00156 -0.00780 -0.00939 1.85077 A17 1.85978 0.00104 0.00560 0.00203 0.00794 1.86773 A18 1.93205 -0.00114 -0.00262 0.01108 0.00836 1.94041 A19 1.95770 0.01334 0.00697 -0.00267 0.00381 1.96151 A20 1.83817 -0.01268 0.00078 -0.00359 -0.00261 1.83557 A21 1.86345 0.00389 0.00408 -0.00059 0.00362 1.86706 A22 1.96452 0.00150 -0.00603 0.00167 -0.00418 1.96034 A23 1.89735 -0.00780 0.00172 0.00071 0.00232 1.89967 A24 1.94013 0.00219 -0.00690 0.00432 -0.00274 1.93739 A25 1.97457 -0.00966 0.00373 -0.01710 -0.01358 1.96099 A26 1.93970 -0.01652 0.00902 0.00714 0.01587 1.95557 A27 1.89216 0.00583 -0.00443 0.00862 0.00405 1.89621 A28 1.95476 0.03481 0.00376 0.00744 0.01154 1.96631 A29 1.88530 -0.01351 -0.01051 -0.00473 -0.01535 1.86995 A30 1.80782 -0.00099 -0.00334 -0.00000 -0.00315 1.80467 A31 1.85556 0.03290 0.00102 0.00945 0.01042 1.86598 A32 1.94429 -0.02463 -0.01311 -0.01257 -0.02589 1.91841 A33 1.93857 0.00764 0.00549 -0.00239 0.00291 1.94148 A34 1.91201 -0.01591 0.00163 -0.00336 -0.00173 1.91027 A35 1.92378 -0.00411 0.00666 0.00455 0.01122 1.93500 A36 1.88973 0.00380 -0.00118 0.00432 0.00293 1.89266 A37 2.05303 0.03576 0.04528 -0.02533 0.01995 2.07298 A38 1.90032 -0.00030 -0.00470 0.00346 -0.00124 1.89908 A39 1.89609 -0.00060 -0.00353 0.00080 -0.00273 1.89336 A40 1.89600 -0.00016 -0.00424 0.00375 -0.00049 1.89551 A41 1.96670 0.01309 0.01245 -0.00080 0.01131 1.97800 A42 2.20879 -0.00266 0.00206 -0.01601 -0.01395 2.19484 A43 1.73911 0.00286 0.01049 0.00753 0.01556 1.75467 A44 2.04233 0.00699 -0.00183 -0.00426 -0.00548 2.03685 A45 1.79639 -0.00492 -0.00121 -0.00637 -0.01038 1.78600 A46 2.03987 0.00097 -0.00349 0.00015 -0.00290 2.03696 A47 1.81108 0.00110 -0.00282 0.00456 -0.00115 1.80994 A48 1.99693 -0.00694 0.00520 -0.00070 0.00478 2.00171 A49 1.88835 -0.00016 0.03007 -0.03054 -0.00046 1.88789 A50 1.92229 0.00120 0.01747 -0.01508 0.00239 1.92468 A51 1.77050 0.00279 0.00053 0.00091 -0.00169 1.76881 A52 1.73291 -0.00546 0.00516 -0.00386 -0.00174 1.73117 A53 2.07763 -0.00009 -0.00115 -0.00902 -0.00932 2.06831 A54 1.81275 -0.00435 -0.00471 0.00449 -0.00400 1.80876 A55 1.98830 -0.00217 0.00756 -0.00140 0.00653 1.99483 A56 2.03874 0.00803 -0.00098 0.00917 0.00859 2.04733 A57 1.94214 0.00079 0.01441 -0.01483 -0.00042 1.94172 A58 2.01748 -0.00004 -0.00023 -0.02001 -0.02024 1.99724 D1 3.14029 0.00683 0.00199 -0.00319 -0.00121 3.13907 D2 -1.00483 0.00287 0.00398 -0.00463 -0.00059 -1.00543 D3 1.11545 0.00197 -0.00068 0.00164 0.00091 1.11635 D4 -1.06651 0.00529 -0.00356 -0.00808 -0.01174 -1.07825 D5 1.07156 0.00133 -0.00156 -0.00953 -0.01112 1.06044 D6 -3.09135 0.00043 -0.00623 -0.00325 -0.00962 -3.10097 D7 1.05787 0.00586 0.00123 -0.00028 0.00098 1.05885 D8 -3.08725 0.00190 0.00322 -0.00173 0.00160 -3.08565 D9 -0.96697 0.00100 -0.00144 0.00455 0.00310 -0.96387 D10 -2.69130 0.01309 -0.04746 0.05939 0.01195 -2.67934 D11 1.49062 0.02255 -0.04426 0.05536 0.01107 1.50169 D12 -0.62435 0.00645 -0.04622 0.06442 0.01821 -0.60614 D13 1.21544 -0.00666 -0.02287 -0.01243 -0.03527 1.18017 D14 -2.95240 -0.02745 -0.03236 -0.01785 -0.05026 -3.00266 D15 -0.86602 -0.00511 -0.02942 -0.02816 -0.05755 -0.92357 D16 0.85551 0.00450 0.01167 0.01547 0.02677 0.88227 D17 -1.23812 -0.00014 0.01468 0.02947 0.04391 -1.19421 D18 2.91661 -0.00130 0.01846 0.01700 0.03524 2.95184 D19 -1.23374 0.00440 0.01022 0.02198 0.03212 -1.20162 D20 2.95582 -0.00024 0.01323 0.03597 0.04927 3.00508 D21 0.82736 -0.00140 0.01701 0.02351 0.04059 0.86795 D22 2.89567 0.00532 0.01031 0.00673 0.01696 2.91262 D23 0.80204 0.00068 0.01332 0.02072 0.03410 0.83614 D24 -1.32642 -0.00049 0.01710 0.00826 0.02542 -1.30100 D25 -2.78460 -0.00199 -0.05351 0.09427 0.04077 -2.74382 D26 -0.71146 0.00265 -0.05083 0.08616 0.03497 -0.67648 D27 1.40512 0.00200 -0.04864 0.09711 0.04882 1.45394 D28 -0.74689 -0.00953 0.00676 -0.01281 -0.00617 -0.75306 D29 1.39568 -0.00821 0.00401 -0.01469 -0.01080 1.38488 D30 -2.82351 -0.01007 -0.00171 -0.01178 -0.01351 -2.83702 D31 1.39178 -0.00264 0.00417 -0.02362 -0.01954 1.37224 D32 -2.74884 -0.00133 0.00142 -0.02551 -0.02417 -2.77301 D33 -0.68484 -0.00319 -0.00431 -0.02259 -0.02688 -0.71172 D34 -2.82763 -0.00153 0.00305 -0.01368 -0.01064 -2.83827 D35 -0.68507 -0.00022 0.00030 -0.01557 -0.01527 -0.70034 D36 1.37893 -0.00207 -0.00543 -0.01265 -0.01799 1.36095 D37 -0.94858 -0.00087 -0.00013 0.00263 0.00232 -0.94626 D38 -3.11005 0.00209 0.00238 0.01283 0.01505 -3.09499 D39 1.15746 -0.00072 -0.00281 0.00915 0.00669 1.16416 D40 -1.41488 -0.02560 -0.04697 -0.00481 -0.05167 -1.46655 D41 0.80182 0.00009 -0.03114 -0.00263 -0.03391 0.76790 D42 2.77762 -0.00654 -0.03288 0.00599 -0.02685 2.75077 D43 2.79892 -0.01962 -0.04868 0.00050 -0.04808 2.75084 D44 -1.26757 0.00606 -0.03285 0.00268 -0.03032 -1.29788 D45 0.70824 -0.00057 -0.03459 0.01130 -0.02325 0.68499 D46 0.64168 -0.01781 -0.03680 -0.00668 -0.04340 0.59828 D47 2.85838 0.00788 -0.02097 -0.00450 -0.02564 2.83274 D48 -1.44900 0.00125 -0.02271 0.00411 -0.01858 -1.46757 D49 -3.06195 -0.00301 -0.02392 0.04137 0.01758 -3.04437 D50 -0.92377 0.00587 -0.01826 0.03667 0.01809 -0.90568 D51 1.20950 -0.00158 -0.02606 0.04197 0.01610 1.22560 D52 2.86816 0.01762 0.12501 0.00523 0.13010 2.99827 D53 -1.33305 0.00488 0.12022 -0.00002 0.11999 -1.21306 D54 0.77515 -0.00185 0.11306 -0.00473 0.10826 0.88341 D55 0.65943 0.01909 0.10672 0.00335 0.11006 0.76949 D56 2.74140 0.00636 0.10193 -0.00190 0.09995 2.84135 D57 -1.43359 -0.00038 0.09477 -0.00661 0.08822 -1.34537 D58 -1.32042 0.00970 0.11446 0.00216 0.11677 -1.20365 D59 0.76155 -0.00303 0.10967 -0.00308 0.10666 0.86821 D60 2.86975 -0.00977 0.10251 -0.00780 0.09493 2.96468 D61 -1.05290 0.00885 0.04001 0.01958 0.05966 -0.99324 D62 1.17460 0.01037 0.05516 0.00834 0.06379 1.23839 D63 -3.08127 0.01020 0.04279 0.00625 0.04929 -3.03198 D64 -2.58823 -0.03441 -0.09844 0.06420 -0.03423 -2.62246 D65 1.59201 -0.01548 -0.08386 0.07554 -0.00843 1.58359 D66 -0.48563 -0.00779 -0.08748 0.06952 -0.01786 -0.50350 D67 2.90442 0.00811 0.00862 -0.01834 -0.00690 2.89752 D68 1.04898 0.01343 0.02321 -0.02225 -0.00189 1.04710 D69 -1.18238 0.00751 0.01952 -0.02530 -0.00575 -1.18813 D70 -3.08489 -0.00379 0.02727 -0.05035 -0.02518 -3.11007 D71 0.98232 -0.01138 0.02353 -0.05377 -0.03013 0.95218 D72 -1.22335 -0.00301 0.01840 -0.04493 -0.02455 -1.24789 D73 -1.22066 -0.00348 -0.03156 0.03558 0.00611 -1.21455 D74 0.99698 0.00816 -0.02653 0.03601 0.00933 1.00631 D75 -3.07029 0.00059 -0.02430 0.03892 0.01268 -3.05761 D76 2.87589 -0.00104 0.00694 -0.02065 -0.01540 2.86049 D77 -1.60114 0.00084 0.00936 -0.01320 -0.00228 -1.60342 D78 0.64142 -0.00174 0.00615 -0.00995 -0.00369 0.63773 D79 1.41496 0.00294 -0.00828 0.01485 0.00435 1.41931 D80 -3.07605 -0.00317 -0.01323 0.01221 0.00095 -3.07510 D81 -0.83942 0.00235 -0.01337 0.02641 0.01328 -0.82614 D82 -2.78603 0.00602 -0.05231 0.11852 0.06860 -2.71743 D83 1.67635 0.00571 -0.04370 0.11767 0.07181 1.74817 D84 -0.52882 0.00662 -0.04880 0.10965 0.06061 -0.46821 Item Value Threshold Converged? Maximum Force 0.035756 0.002500 NO RMS Force 0.009140 0.001667 NO Maximum Displacement 0.473808 0.010000 NO RMS Displacement 0.152961 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525183 0.000000 3 C 2.470614 1.552045 0.000000 4 C 2.871739 2.578284 1.538888 0.000000 5 C 2.361234 2.930754 2.564095 1.546968 0.000000 6 C 3.020241 3.833638 3.324219 2.569639 1.546104 7 O 1.423643 2.422110 3.748972 4.213902 3.573587 8 O 2.380056 1.407047 2.474264 3.116710 3.508721 9 O 2.955509 2.453527 1.424847 2.368580 3.083473 10 O 3.643685 3.088006 2.351239 1.420015 2.465362 11 O 1.404227 2.408812 2.859250 2.463008 1.421959 12 O 3.343144 4.563232 4.458714 3.780786 2.391524 13 P 4.244580 5.555952 5.564225 5.158835 3.887428 14 O 5.008377 6.466153 6.700579 6.183515 4.726997 15 O 4.065133 5.294949 5.451540 5.462494 4.420598 16 O 5.538327 6.684881 6.363263 5.776801 4.658960 17 P 2.615551 3.889176 5.046667 5.387658 4.427325 18 O 3.833910 4.786490 6.163721 6.676100 5.854108 19 O 2.933032 4.010521 4.966542 5.566829 4.796821 20 O 3.331445 4.799041 5.732196 5.686591 4.411642 21 H 1.095825 2.139089 2.673462 3.154100 2.598575 22 H 2.148989 1.106738 2.163850 3.497839 3.894552 23 H 3.422725 2.171072 1.102411 2.139211 3.469981 24 H 3.756967 3.481309 2.138938 1.102730 2.170493 25 H 3.243350 3.818257 3.465313 2.163608 1.096874 26 H 4.051017 4.688372 3.895689 2.892252 2.178406 27 H 2.917448 3.585728 3.025089 2.763984 2.193516 28 H 3.198382 1.948608 2.507346 3.189099 3.951853 29 H 3.240211 2.572616 1.961354 3.225866 3.911629 30 H 4.192500 3.899415 3.210747 1.957843 2.576022 31 H 4.579887 6.091142 6.544057 6.129397 4.652906 32 H 6.166698 7.305547 7.008127 6.558504 5.506088 33 H 4.233985 5.175026 6.582792 6.963721 6.091163 34 H 3.698473 4.858613 5.664137 6.154957 5.268342 6 7 8 9 10 6 C 0.000000 7 O 4.197496 0.000000 8 O 4.755552 2.781898 0.000000 9 O 3.147857 4.247044 3.702292 0.000000 10 O 3.794175 4.762479 2.974636 3.544624 0.000000 11 O 2.471129 2.275117 2.804601 3.546079 3.064902 12 O 1.429382 4.122801 5.389481 4.323302 4.846316 13 P 2.695411 4.764860 6.533876 5.114413 6.335761 14 O 3.856487 5.181697 7.225577 6.472240 7.169578 15 O 3.308289 4.456179 6.429020 4.788868 6.734014 16 O 3.222088 6.256188 7.710867 5.751133 6.983861 17 P 4.601307 1.613422 4.394049 5.226018 6.110210 18 O 6.177902 2.491859 5.008726 6.443361 7.225504 19 O 4.599369 2.446465 4.911766 4.726577 6.542858 20 O 4.427679 2.665656 5.240308 5.916310 6.400253 21 H 2.655604 2.059266 3.315657 2.582899 4.235639 22 H 4.546513 2.697359 2.088147 2.599413 4.076016 23 H 4.321578 4.565922 2.659661 2.092936 2.401392 24 H 2.621777 5.155541 4.148930 2.425545 2.086864 25 H 2.143169 4.261050 4.095367 4.102684 2.574822 26 H 1.095786 5.267470 5.551425 3.655782 4.019630 27 H 1.093630 4.138928 4.748453 2.427456 4.150396 28 H 5.236127 3.735956 0.968698 3.824363 2.774484 29 H 3.964487 4.332857 3.851183 0.969851 4.269477 30 H 3.874700 5.263234 3.725013 4.282802 0.968916 31 H 4.055403 4.517981 6.745658 6.453035 7.028134 32 H 4.033652 6.816344 8.406773 6.253649 7.821090 33 H 6.562389 2.842917 5.159520 7.025771 7.357915 34 H 4.809639 3.317183 5.816847 5.263959 7.220847 11 12 13 14 15 11 O 0.000000 12 O 2.704293 0.000000 13 P 3.992825 1.597822 0.000000 14 O 4.563221 2.456370 1.596257 0.000000 15 O 4.315465 2.627549 1.488014 2.626293 0.000000 16 O 5.163985 2.500835 1.612647 2.523520 2.611415 17 P 3.220369 4.057072 4.191257 4.311227 3.746443 18 O 4.535276 5.649324 5.712747 5.650161 5.156680 19 O 3.900051 4.227585 3.996808 4.528321 3.025574 20 O 3.339420 3.484761 3.530571 3.174033 3.530980 21 H 2.074012 2.971880 3.577425 4.578971 3.164450 22 H 3.346361 5.234311 5.989780 6.966405 5.454770 23 H 3.788150 5.514674 6.651848 7.790782 6.526855 24 H 3.374217 4.002956 5.293004 6.457440 5.643504 25 H 1.986961 2.676171 4.273124 4.848376 5.088223 26 H 3.384271 2.070510 3.197615 4.331884 3.999612 27 H 2.892003 2.086340 2.825085 4.240110 2.938019 28 H 3.530926 6.042410 7.251509 8.026665 7.166086 29 H 4.127630 5.008698 5.620575 6.978651 5.051892 30 H 3.315905 4.821153 6.384674 7.094668 6.985920 31 H 4.196501 2.673115 2.123378 0.988357 2.816865 32 H 5.948729 3.354622 2.152574 2.957747 2.699892 33 H 4.707823 5.974591 6.163136 5.911814 5.802883 34 H 4.500795 4.249532 3.652756 4.109580 2.529701 16 17 18 19 20 16 O 0.000000 17 P 5.794218 0.000000 18 O 7.321587 1.607953 0.000000 19 O 5.485587 1.599353 2.521081 0.000000 20 O 5.111236 1.487322 2.601077 2.636725 0.000000 21 H 4.827587 2.682943 4.055938 2.431321 3.371354 22 H 7.147132 4.012481 4.704704 3.811395 5.163610 23 H 7.385550 5.974262 6.952949 5.904801 6.734523 24 H 5.610648 6.203454 7.572100 6.202025 6.431162 25 H 4.900541 5.041555 6.427662 5.629651 4.768464 26 H 3.181211 5.678823 7.260972 5.651733 5.400951 27 H 3.374680 4.530178 6.073602 4.168754 4.631642 28 H 8.320000 5.346479 5.940677 5.768791 6.187517 29 H 6.340408 5.286954 6.344631 4.601131 6.175233 30 H 6.924088 6.498476 7.663246 7.050106 6.578539 31 H 3.390655 3.527308 4.774461 3.980003 2.263678 32 H 0.972573 6.215460 7.676711 5.715704 5.584444 33 H 7.772846 2.160434 0.973329 3.393743 2.759088 34 H 5.081894 2.189710 3.063826 0.973853 2.765408 21 22 23 24 25 21 H 0.000000 22 H 2.421152 0.000000 23 H 3.717719 2.576221 0.000000 24 H 3.784679 4.250348 2.554913 0.000000 25 H 3.602725 4.853241 4.219081 2.650545 0.000000 26 H 3.707670 5.425463 4.754924 2.555920 2.407059 27 H 2.233181 4.067593 4.038579 2.731575 3.061684 28 H 4.034695 2.492878 2.275682 4.117439 4.483302 29 H 2.815490 2.290390 2.386209 3.360839 4.963223 30 H 4.778376 4.939151 3.345773 2.403394 2.268318 31 H 4.281461 6.572918 7.628220 6.565092 4.804864 32 H 5.352846 7.654491 8.027373 6.359210 5.826916 33 H 4.637822 5.230275 7.337710 7.918146 6.523702 34 H 3.047289 4.686332 6.647360 6.686869 6.056707 26 27 28 29 30 26 H 0.000000 27 H 1.776221 0.000000 28 H 5.907460 5.207378 0.000000 29 H 4.546972 3.135133 3.958601 0.000000 30 H 3.931240 4.448762 3.601096 5.086531 0.000000 31 H 4.715859 4.429037 7.603751 6.899542 7.001590 32 H 4.018385 3.990769 9.028037 6.744805 7.815580 33 H 7.621191 6.601683 6.089766 7.001856 7.719363 34 H 5.795652 4.369523 6.669448 5.172572 7.666939 31 32 33 34 31 H 0.000000 32 H 3.832358 0.000000 33 H 4.973884 8.193957 0.000000 34 H 3.641581 5.177091 3.906360 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.147638 0.686660 0.104957 2 6 0 2.589375 0.627515 0.599001 3 6 0 2.901080 -0.863564 0.896272 4 6 0 2.535206 -1.799626 -0.269104 5 6 0 1.164457 -1.451788 -0.896134 6 6 0 -0.013777 -2.091738 -0.126287 7 8 0 0.778538 2.029823 -0.189046 8 8 0 3.421842 1.185927 -0.388397 9 8 0 2.157113 -1.325040 2.020434 10 8 0 3.601444 -1.670755 -1.198067 11 8 0 1.001994 -0.051267 -1.080836 12 8 0 -1.215051 -1.545927 -0.675982 13 15 0 -2.587933 -1.328760 0.112097 14 8 0 -3.507363 -0.749936 -1.057367 15 8 0 -2.519964 -0.531049 1.366379 16 8 0 -3.118354 -2.839710 0.302658 17 15 0 -0.777625 2.445625 -0.096324 18 8 0 -0.678248 4.050323 -0.120382 19 8 0 -1.041021 2.107269 1.444477 20 8 0 -1.725006 1.876188 -1.091481 21 1 0 0.496210 0.304339 0.898875 22 1 0 2.655042 1.183211 1.553861 23 1 0 3.985291 -0.968381 1.066003 24 1 0 2.489945 -2.822142 0.141291 25 1 0 1.135839 -1.848030 -1.918537 26 1 0 -0.007443 -3.178049 -0.269936 27 1 0 0.053745 -1.884077 0.945321 28 1 0 4.320109 0.843191 -0.269975 29 1 0 2.329503 -0.731512 2.767841 30 1 0 3.379248 -2.174313 -1.995473 31 1 0 -3.184472 0.156471 -1.283238 32 1 0 -3.813201 -2.869765 0.982498 33 1 0 -0.576062 4.383894 -1.029039 34 1 0 -1.971623 1.920683 1.662550 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3499856 0.2619917 0.1786306 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2318.9896219422 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.57161172 A.U. after 13 cycles Convg = 0.6621D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.027356835 RMS 0.004976979 Step number 11 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.20D-02 RLast= 4.24D-01 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00516 0.00587 0.01060 0.01097 0.01319 Eigenvalues --- 0.01335 0.01714 0.02223 0.03016 0.03491 Eigenvalues --- 0.04033 0.04313 0.04601 0.04666 0.04848 Eigenvalues --- 0.04951 0.05402 0.05495 0.05505 0.05524 Eigenvalues --- 0.05706 0.05811 0.06230 0.06343 0.06491 Eigenvalues --- 0.06875 0.07043 0.07266 0.07269 0.08654 Eigenvalues --- 0.09837 0.10430 0.11388 0.11760 0.12854 Eigenvalues --- 0.14069 0.14144 0.14260 0.14454 0.14585 Eigenvalues --- 0.15376 0.15573 0.15999 0.16001 0.16002 Eigenvalues --- 0.16007 0.16078 0.16613 0.16729 0.17113 Eigenvalues --- 0.18266 0.19026 0.20154 0.20947 0.21406 Eigenvalues --- 0.21648 0.22202 0.24107 0.24396 0.25447 Eigenvalues --- 0.26094 0.26495 0.27082 0.28282 0.33453 Eigenvalues --- 0.34127 0.34285 0.34332 0.34392 0.34403 Eigenvalues --- 0.34443 0.34757 0.38093 0.41272 0.41403 Eigenvalues --- 0.41547 0.46855 0.51205 0.51376 0.51616 Eigenvalues --- 0.54709 0.57228 0.69298 0.76464 0.77077 Eigenvalues --- 0.77439 0.81458 0.87371 0.93068 0.94380 Eigenvalues --- 0.99271 1.00137 1.00583 1.03757 1.26646 Eigenvalues --- 1.715471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.480 < 0.490 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.91143 0.53387 -0.61508 0.14236 0.20481 DIIS coeff's: -0.05184 -0.12554 Cosine: 0.836 > 0.560 Length: 0.999 GDIIS step was calculated using 7 of the last 11 vectors. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.472 Iteration 1 RMS(Cart)= 0.02891189 RMS(Int)= 0.00057873 Iteration 2 RMS(Cart)= 0.00083697 RMS(Int)= 0.00005577 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00005576 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88218 0.00272 -0.00055 0.00068 0.00021 2.88238 R2 2.69030 -0.00563 0.00366 0.00187 0.00553 2.69582 R3 2.65360 -0.00398 -0.00085 0.00081 0.00001 2.65361 R4 2.07081 0.00003 -0.00035 -0.00000 -0.00035 2.07045 R5 2.93294 0.00251 0.00019 -0.00003 0.00022 2.93316 R6 2.65893 -0.00040 -0.00108 0.00006 -0.00102 2.65792 R7 2.09143 -0.00040 0.00039 -0.00043 -0.00004 2.09139 R8 2.90808 0.00259 0.00045 0.00161 0.00201 2.91008 R9 2.69257 0.00002 -0.00030 -0.00073 -0.00103 2.69154 R10 2.08325 -0.00014 0.00025 0.00011 0.00037 2.08362 R11 2.92335 -0.00132 -0.00019 0.00109 0.00081 2.92416 R12 2.68344 0.00090 -0.00029 0.00017 -0.00011 2.68332 R13 2.08386 -0.00038 0.00031 -0.00037 -0.00006 2.08379 R14 2.92171 -0.00691 0.00299 -0.00487 -0.00188 2.91984 R15 2.68711 -0.00793 0.00024 -0.00159 -0.00140 2.68571 R16 2.07279 0.00016 0.00005 0.00021 0.00026 2.07305 R17 2.70114 -0.00173 0.00266 0.00109 0.00374 2.70488 R18 2.07074 -0.00002 -0.00028 0.00012 -0.00016 2.07057 R19 2.06666 -0.00029 -0.00004 -0.00026 -0.00029 2.06637 R20 3.04893 0.00391 0.00579 0.00326 0.00905 3.05797 R21 1.83057 0.00065 -0.00024 0.00037 0.00013 1.83071 R22 1.83275 0.00064 -0.00015 0.00040 0.00025 1.83300 R23 1.83099 0.00038 -0.00025 0.00037 0.00012 1.83111 R24 3.01945 -0.00187 0.00475 0.00374 0.00850 3.02794 R25 3.01649 0.00306 0.00551 0.00138 0.00689 3.02338 R26 2.81194 -0.00225 0.00080 0.00041 0.00121 2.81315 R27 3.04746 0.00169 0.00622 0.00444 0.01067 3.05813 R28 1.86772 -0.00375 0.00353 0.00230 0.00583 1.87356 R29 1.83790 -0.00089 0.00272 0.00077 0.00348 1.84138 R30 3.03859 0.00080 0.00584 0.00322 0.00906 3.04765 R31 3.02234 0.00103 0.00527 0.00143 0.00670 3.02904 R32 2.81063 -0.00140 0.00084 0.00058 0.00142 2.81205 R33 1.83933 -0.00155 0.00269 0.00046 0.00315 1.84248 R34 1.84032 -0.00083 0.00263 0.00143 0.00406 1.84437 A1 1.92683 0.01552 -0.00002 0.00115 0.00120 1.92804 A2 1.92965 -0.00095 0.00032 -0.00053 -0.00029 1.92936 A3 1.88991 -0.00044 -0.00028 0.00346 0.00315 1.89306 A4 1.86975 -0.00800 -0.00041 0.00090 0.00048 1.87022 A5 1.90145 -0.00681 0.00053 -0.00226 -0.00174 1.89971 A6 1.94636 0.00089 -0.00012 -0.00279 -0.00287 1.94348 A7 1.86413 -0.00307 -0.00155 0.00060 -0.00103 1.86310 A8 1.89290 0.00166 -0.00011 0.00174 0.00165 1.89455 A9 1.89240 0.00072 0.00035 -0.00096 -0.00057 1.89183 A10 1.97890 0.00172 0.00046 0.00061 0.00112 1.98001 A11 1.88096 -0.00016 -0.00103 0.00120 0.00014 1.88110 A12 1.95097 -0.00101 0.00174 -0.00311 -0.00137 1.94959 A13 1.97315 0.00240 0.00075 -0.00175 -0.00113 1.97202 A14 1.93629 -0.00316 0.00054 0.00054 0.00112 1.93740 A15 1.89479 0.00177 -0.00092 0.00119 0.00029 1.89508 A16 1.85077 0.00032 -0.00007 0.00297 0.00293 1.85370 A17 1.86773 -0.00098 -0.00196 0.00092 -0.00099 1.86674 A18 1.94041 -0.00033 0.00168 -0.00401 -0.00235 1.93805 A19 1.96151 -0.00492 0.00129 -0.00065 0.00034 1.96185 A20 1.83557 0.00407 -0.00194 0.00115 -0.00066 1.83491 A21 1.86706 -0.00039 -0.00136 0.00247 0.00117 1.86823 A22 1.96034 -0.00072 0.00041 0.00045 0.00091 1.96124 A23 1.89967 0.00307 -0.00038 0.00034 -0.00003 1.89964 A24 1.93739 -0.00122 0.00204 -0.00374 -0.00177 1.93562 A25 1.96099 0.01198 -0.00010 -0.00065 -0.00063 1.96035 A26 1.95557 0.00584 -0.00046 0.00133 0.00066 1.95622 A27 1.89621 -0.00308 -0.00087 0.00212 0.00132 1.89753 A28 1.96631 -0.01975 0.00164 -0.00412 -0.00244 1.96387 A29 1.86995 0.00236 0.00071 -0.00013 0.00049 1.87044 A30 1.80467 0.00210 -0.00096 0.00186 0.00091 1.80558 A31 1.86598 -0.02578 0.00023 -0.00362 -0.00344 1.86254 A32 1.91841 0.00907 -0.00050 -0.00392 -0.00440 1.91401 A33 1.94148 0.00348 0.00220 0.00239 0.00458 1.94606 A34 1.91027 0.01166 -0.00231 0.00104 -0.00130 1.90897 A35 1.93500 0.00441 0.00034 0.00144 0.00170 1.93670 A36 1.89266 -0.00253 0.00004 0.00254 0.00262 1.89528 A37 2.07298 -0.02736 -0.00941 -0.00616 -0.01556 2.05742 A38 1.89908 -0.00016 0.00153 -0.00017 0.00136 1.90044 A39 1.89336 0.00031 0.00082 0.00057 0.00139 1.89475 A40 1.89551 0.00030 0.00113 0.00086 0.00199 1.89750 A41 1.97800 -0.00103 -0.00122 0.00428 0.00288 1.98088 A42 2.19484 0.00111 -0.00021 -0.01753 -0.01774 2.17710 A43 1.75467 -0.00321 -0.00541 0.00859 0.00314 1.75781 A44 2.03685 -0.00007 0.00310 -0.00277 0.00034 2.03719 A45 1.78600 0.00345 -0.00203 0.00262 0.00056 1.78656 A46 2.03696 -0.00246 0.00409 -0.00500 -0.00091 2.03605 A47 1.80994 0.00382 -0.00086 0.00332 0.00239 1.81233 A48 2.00171 -0.00078 -0.00018 -0.00425 -0.00443 1.99728 A49 1.88789 -0.00043 -0.00602 -0.00541 -0.01143 1.87645 A50 1.92468 0.00088 -0.00452 0.00254 -0.00197 1.92271 A51 1.76881 0.00144 -0.00195 0.00404 0.00206 1.77087 A52 1.73117 0.00359 -0.00194 0.00840 0.00642 1.73760 A53 2.06831 -0.00167 0.00094 -0.00646 -0.00551 2.06281 A54 1.80876 0.00031 -0.00075 0.00005 -0.00077 1.80799 A55 1.99483 0.00229 0.00123 -0.00101 0.00021 1.99504 A56 2.04733 -0.00502 0.00172 -0.00287 -0.00115 2.04617 A57 1.94172 -0.00051 -0.00362 -0.00120 -0.00482 1.93690 A58 1.99724 -0.00344 -0.00196 -0.01205 -0.01401 1.98323 D1 3.13907 -0.00139 -0.00218 -0.00112 -0.00332 3.13575 D2 -1.00543 -0.00018 -0.00260 0.00096 -0.00165 -1.00707 D3 1.11635 0.00002 -0.00032 -0.00234 -0.00267 1.11369 D4 -1.07825 -0.00215 -0.00250 0.00038 -0.00215 -1.08040 D5 1.06044 -0.00094 -0.00292 0.00245 -0.00048 1.05996 D6 -3.10097 -0.00074 -0.00064 -0.00085 -0.00150 -3.10247 D7 1.05885 -0.00193 -0.00264 -0.00115 -0.00384 1.05501 D8 -3.08565 -0.00072 -0.00306 0.00092 -0.00217 -3.08781 D9 -0.96387 -0.00052 -0.00078 -0.00238 -0.00319 -0.96705 D10 -2.67934 -0.00207 0.01112 0.00359 0.01474 -2.66460 D11 1.50169 -0.00496 0.01108 0.00302 0.01410 1.51579 D12 -0.60614 0.00246 0.01115 0.00712 0.01824 -0.58790 D13 1.18017 0.00320 0.00440 -0.00638 -0.00212 1.17805 D14 -3.00266 0.01657 0.00431 -0.00474 -0.00053 -3.00319 D15 -0.92357 0.00380 0.00463 -0.00854 -0.00399 -0.92755 D16 0.88227 0.00003 -0.00149 0.00573 0.00418 0.88645 D17 -1.19421 0.00022 -0.00232 0.00274 0.00041 -1.19380 D18 2.95184 0.00147 -0.00413 0.00660 0.00244 2.95429 D19 -1.20162 -0.00100 -0.00062 0.00282 0.00217 -1.19945 D20 3.00508 -0.00081 -0.00144 -0.00017 -0.00160 3.00348 D21 0.86795 0.00044 -0.00326 0.00369 0.00043 0.86838 D22 2.91262 -0.00076 -0.00239 0.00551 0.00307 2.91569 D23 0.83614 -0.00058 -0.00322 0.00252 -0.00070 0.83543 D24 -1.30100 0.00067 -0.00503 0.00638 0.00133 -1.29967 D25 -2.74382 0.00202 0.01271 0.05074 0.06348 -2.68035 D26 -0.67648 0.00036 0.01099 0.05303 0.06398 -0.61250 D27 1.45394 0.00067 0.01125 0.05269 0.06395 1.51789 D28 -0.75306 0.00395 0.00260 -0.00393 -0.00128 -0.75434 D29 1.38488 0.00288 0.00257 -0.00299 -0.00040 1.38448 D30 -2.83702 0.00330 0.00332 -0.00555 -0.00220 -2.83922 D31 1.37224 0.00169 0.00370 -0.00229 0.00142 1.37366 D32 -2.77301 0.00062 0.00368 -0.00136 0.00230 -2.77070 D33 -0.71172 0.00104 0.00442 -0.00392 0.00050 -0.71122 D34 -2.83827 0.00098 0.00463 -0.00497 -0.00032 -2.83859 D35 -0.70034 -0.00008 0.00461 -0.00403 0.00057 -0.69977 D36 1.36095 0.00034 0.00536 -0.00660 -0.00123 1.35972 D37 -0.94626 0.00051 0.00110 0.00343 0.00446 -0.94180 D38 -3.09499 -0.00077 -0.00012 0.00335 0.00328 -3.09171 D39 1.16416 0.00038 0.00138 0.00260 0.00399 1.16815 D40 -1.46655 0.00929 -0.00367 0.00300 -0.00070 -1.46726 D41 0.76790 -0.00280 -0.00197 -0.00206 -0.00402 0.76389 D42 2.75077 0.00111 -0.00388 0.00217 -0.00178 2.74900 D43 2.75084 0.00795 -0.00240 0.00166 -0.00072 2.75012 D44 -1.29788 -0.00413 -0.00070 -0.00340 -0.00404 -1.30192 D45 0.68499 -0.00023 -0.00261 0.00083 -0.00180 0.68319 D46 0.59828 0.00780 -0.00493 0.00589 0.00094 0.59922 D47 2.83274 -0.00429 -0.00323 0.00083 -0.00238 2.83036 D48 -1.46757 -0.00038 -0.00514 0.00506 -0.00014 -1.46771 D49 -3.04437 0.00203 0.00501 0.02074 0.02588 -3.01850 D50 -0.90568 -0.00175 0.00557 0.02097 0.02639 -0.87929 D51 1.22560 0.00082 0.00668 0.01901 0.02572 1.25132 D52 2.99827 -0.00816 -0.01400 0.02170 0.00762 3.00589 D53 -1.21306 -0.00423 -0.01691 0.01870 0.00172 -1.21134 D54 0.88341 0.00083 -0.01567 0.02084 0.00504 0.88845 D55 0.76949 -0.00966 -0.01472 0.02389 0.00931 0.77880 D56 2.84135 -0.00573 -0.01764 0.02090 0.00341 2.84476 D57 -1.34537 -0.00067 -0.01640 0.02303 0.00673 -1.33864 D58 -1.20365 -0.00343 -0.01463 0.02385 0.00919 -1.19446 D59 0.86821 0.00050 -0.01754 0.02085 0.00329 0.87150 D60 2.96468 0.00555 -0.01631 0.02299 0.00661 2.97129 D61 -0.99324 -0.00244 -0.00078 0.00622 0.00544 -0.98780 D62 1.23839 0.00235 0.00006 0.00300 0.00308 1.24147 D63 -3.03198 -0.00277 0.00102 0.00202 0.00305 -3.02893 D64 -2.62246 0.00864 0.00808 0.01741 0.02548 -2.59698 D65 1.58359 0.00625 0.00975 0.02359 0.03336 1.61695 D66 -0.50350 -0.00081 0.01100 0.01889 0.02989 -0.47361 D67 2.89752 0.00043 -0.00239 -0.00098 -0.00332 2.89420 D68 1.04710 -0.00114 -0.00051 -0.00409 -0.00464 1.04245 D69 -1.18813 0.00352 -0.00175 -0.00314 -0.00489 -1.19303 D70 -3.11007 -0.01032 -0.00995 -0.04231 -0.05231 3.12081 D71 0.95218 -0.00466 -0.01290 -0.04087 -0.05379 0.89840 D72 -1.24789 -0.00630 -0.01312 -0.03568 -0.04874 -1.29663 D73 -1.21455 0.00278 0.00527 0.01102 0.01632 -1.19823 D74 1.00631 -0.00131 0.00759 0.01105 0.01862 1.02493 D75 -3.05761 -0.00091 0.00939 0.00475 0.01413 -3.04348 D76 2.86049 0.00052 0.00109 -0.01246 -0.01138 2.84911 D77 -1.60342 -0.00075 -0.00567 -0.00152 -0.00716 -1.61058 D78 0.63773 -0.00148 -0.00121 -0.00825 -0.00947 0.62827 D79 1.41931 -0.00064 0.00395 0.00351 0.00744 1.42675 D80 -3.07510 0.00367 0.00101 0.01362 0.01466 -3.06044 D81 -0.82614 -0.00102 0.00344 0.00928 0.01272 -0.81342 D82 -2.71743 0.00567 0.01087 0.06290 0.07379 -2.64364 D83 1.74817 0.00304 0.01376 0.05618 0.06993 1.81809 D84 -0.46821 0.00324 0.01163 0.05947 0.07108 -0.39713 Item Value Threshold Converged? Maximum Force 0.027357 0.002500 NO RMS Force 0.004977 0.001667 NO Maximum Displacement 0.122585 0.010000 NO RMS Displacement 0.029191 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525292 0.000000 3 C 2.469847 1.552163 0.000000 4 C 2.872166 2.578305 1.539949 0.000000 5 C 2.362850 2.931637 2.565629 1.547399 0.000000 6 C 3.020995 3.834966 3.324766 2.568626 1.545112 7 O 1.426568 2.425575 3.751823 4.217685 3.577164 8 O 2.381129 1.406509 2.474829 3.115894 3.507918 9 O 2.955091 2.454123 1.424302 2.371627 3.088397 10 O 3.645325 3.086970 2.351465 1.419954 2.466428 11 O 1.404232 2.408668 2.859227 2.463311 1.421217 12 O 3.349602 4.569409 4.463261 3.780395 2.389223 13 P 4.224054 5.537060 5.547169 5.146970 3.877424 14 O 4.968970 6.431458 6.680191 6.179980 4.725468 15 O 4.031133 5.253624 5.400308 5.418758 4.389270 16 O 5.544417 6.698297 6.383382 5.798642 4.675067 17 P 2.610131 3.885876 5.036825 5.382404 4.423866 18 O 3.839720 4.798702 6.169953 6.684874 5.860258 19 O 2.930686 4.001216 4.947181 5.555609 4.794996 20 O 3.319657 4.790982 5.715280 5.673000 4.397870 21 H 1.095637 2.141381 2.673175 3.154472 2.600106 22 H 2.148643 1.106715 2.164041 3.498584 3.896559 23 H 3.422712 2.171532 1.102604 2.139523 3.471025 24 H 3.757641 3.482372 2.140721 1.102695 2.170825 25 H 3.244710 3.818247 3.467297 2.165068 1.097011 26 H 4.050158 4.686633 3.892689 2.886536 2.174248 27 H 2.918218 3.591243 3.031075 2.768806 2.195803 28 H 3.188836 1.949086 2.489347 3.145249 3.909567 29 H 3.237754 2.572718 1.961895 3.229019 3.915478 30 H 4.181463 3.888977 3.210809 1.959160 2.568407 31 H 4.508466 6.021900 6.488638 6.092621 4.622080 32 H 6.161242 7.305150 7.012662 6.567861 5.513265 33 H 4.243561 5.197848 6.599570 6.979946 6.098680 34 H 3.657658 4.818420 5.599473 6.088161 5.207196 6 7 8 9 10 6 C 0.000000 7 O 4.199546 0.000000 8 O 4.754851 2.787217 0.000000 9 O 3.153525 4.248787 3.702508 0.000000 10 O 3.793503 4.768115 2.973076 3.545672 0.000000 11 O 2.467677 2.277886 2.805614 3.546612 3.068469 12 O 1.431363 4.129148 5.391363 4.334882 4.844530 13 P 2.688876 4.742425 6.515171 5.100499 6.326069 14 O 3.863359 5.125764 7.191535 6.454483 7.169752 15 O 3.276432 4.434726 6.393483 4.732924 6.695344 16 O 3.243080 6.253649 7.721128 5.777690 7.005217 17 P 4.587388 1.618210 4.403481 5.206794 6.114340 18 O 6.171772 2.501374 5.035372 6.438256 7.244819 19 O 4.591577 2.459508 4.913246 4.696814 6.538232 20 O 4.397056 2.666094 5.247447 5.888159 6.400017 21 H 2.656930 2.060404 3.317651 2.583413 4.236811 22 H 4.550150 2.698713 2.086710 2.600295 4.074590 23 H 4.321575 4.569944 2.661156 2.090962 2.400431 24 H 2.621111 5.159311 4.148596 2.430663 2.085546 25 H 2.142769 4.263901 4.093135 4.108306 2.576967 26 H 1.095700 5.268707 5.546893 3.659458 4.013499 27 H 1.093475 4.139679 4.752337 2.438270 4.155089 28 H 5.201236 3.743455 0.968767 3.815282 2.716965 29 H 3.969448 4.331716 3.851183 0.969983 4.270773 30 H 3.871081 5.252322 3.709144 4.287915 0.968980 31 H 4.036459 4.431810 6.677760 6.401647 6.995071 32 H 4.043813 6.804061 8.405375 6.261829 7.831833 33 H 6.553147 2.853640 5.200753 7.029082 7.388181 34 H 4.732337 3.312599 5.793918 5.184316 7.166427 11 12 13 14 15 11 O 0.000000 12 O 2.701242 0.000000 13 P 3.974414 1.602317 0.000000 14 O 4.538485 2.465839 1.599904 0.000000 15 O 4.287330 2.632243 1.488655 2.629239 0.000000 16 O 5.167337 2.509298 1.618291 2.533207 2.613064 17 P 3.222163 4.051266 4.148171 4.229446 3.714116 18 O 4.545361 5.645339 5.668560 5.554671 5.128285 19 O 3.904638 4.240691 3.972031 4.471110 3.000453 20 O 3.334103 3.455804 3.467165 3.072043 3.493608 21 H 2.071886 2.981817 3.554684 4.536688 3.122323 22 H 3.345998 5.244571 5.970984 6.924984 5.412906 23 H 3.789089 5.518296 6.635230 7.771872 6.474376 24 H 3.373900 4.002630 5.284296 6.463358 5.597152 25 H 1.987126 2.668887 4.268888 4.860742 5.066436 26 H 3.379574 2.071234 3.203226 4.361619 3.974137 27 H 2.888829 2.089135 2.804850 4.225974 2.883009 28 H 3.500465 6.011985 7.210102 7.972564 7.114185 29 H 4.126506 5.020449 5.603159 6.950185 4.993403 30 H 3.303798 4.809296 6.371675 7.094160 6.946305 31 H 4.142735 2.666843 2.120683 0.991443 2.818322 32 H 5.944409 3.362334 2.157644 2.970488 2.696736 33 H 4.719447 5.959198 6.107121 5.800071 5.767528 34 H 4.457233 4.195530 3.562179 4.001192 2.446289 16 17 18 19 20 16 O 0.000000 17 P 5.760544 0.000000 18 O 7.283434 1.612744 0.000000 19 O 5.470209 1.602899 2.526869 0.000000 20 O 5.048093 1.488074 2.605968 2.639500 0.000000 21 H 4.834036 2.662760 4.048264 2.415979 3.341729 22 H 7.162027 4.004126 4.711449 3.795812 5.151743 23 H 7.407289 5.967529 6.964051 5.885366 6.721832 24 H 5.638216 6.194161 7.576698 6.186371 6.411324 25 H 4.916405 5.043110 6.436830 5.633447 4.762142 26 H 3.216198 5.665802 7.255210 5.643445 5.372317 27 H 3.389799 4.505621 6.059246 4.146748 4.588575 28 H 8.305312 5.356234 5.980753 5.774736 6.182952 29 H 6.363904 5.262967 6.334652 4.564186 6.143733 30 H 6.943114 6.488610 7.665441 7.037190 6.564115 31 H 3.397461 3.425793 4.663395 3.910130 2.146395 32 H 0.974416 6.171569 7.626561 5.685791 5.516535 33 H 7.720469 2.162719 0.974996 3.398801 2.756568 34 H 4.993369 2.185416 3.094276 0.976000 2.743110 21 22 23 24 25 21 H 0.000000 22 H 2.424627 0.000000 23 H 3.718024 2.576216 0.000000 24 H 3.785509 4.252801 2.555523 0.000000 25 H 3.604073 4.854161 4.220578 2.652014 0.000000 26 H 3.708253 5.426619 4.750567 2.550019 2.403751 27 H 2.233252 4.075416 4.044721 2.737678 3.063828 28 H 4.029352 2.516353 2.264013 4.076578 4.432122 29 H 2.814353 2.290672 2.386501 3.366716 4.967639 30 H 4.770531 4.930291 3.348430 2.412965 2.259818 31 H 4.209109 6.497003 7.573174 6.538033 4.790939 32 H 5.345751 7.653938 8.033164 6.373447 5.837755 33 H 4.631548 5.248683 7.362578 7.929295 6.533101 34 H 2.984097 4.651647 6.586593 6.609841 6.001836 26 27 28 29 30 26 H 0.000000 27 H 1.777702 0.000000 28 H 5.863084 5.187631 0.000000 29 H 4.550910 3.144617 3.964513 0.000000 30 H 3.927266 4.451978 3.530424 5.090555 0.000000 31 H 4.719044 4.389090 7.517938 6.837362 6.967328 32 H 4.042914 3.990423 9.004774 6.749041 7.826948 33 H 7.612293 6.586153 6.143153 7.001834 7.728940 34 H 5.716544 4.276234 6.645918 5.095621 7.601985 31 32 33 34 31 H 0.000000 32 H 3.845135 0.000000 33 H 4.847081 8.130800 0.000000 34 H 3.539700 5.078400 3.927188 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136277 0.705147 0.094914 2 6 0 2.578247 0.672432 0.591066 3 6 0 2.910736 -0.811495 0.901905 4 6 0 2.564378 -1.761471 -0.259570 5 6 0 1.190843 -1.439500 -0.895323 6 6 0 0.020769 -2.093576 -0.126894 7 8 0 0.743406 2.042519 -0.208706 8 8 0 3.404610 1.235807 -0.397873 9 8 0 2.172459 -1.274982 2.028298 10 8 0 3.633526 -1.622407 -1.183612 11 8 0 1.004266 -0.043510 -1.085744 12 8 0 -1.186152 -1.575410 -0.695793 13 15 0 -2.552950 -1.352038 0.110054 14 8 0 -3.480265 -0.739805 -1.041010 15 8 0 -2.463435 -0.577531 1.378210 16 8 0 -3.102242 -2.864006 0.286395 17 15 0 -0.827177 2.414635 -0.092933 18 8 0 -0.778027 4.026284 -0.126313 19 8 0 -1.067192 2.077133 1.455541 20 8 0 -1.767137 1.809990 -1.075402 21 1 0 0.487532 0.317110 0.887996 22 1 0 2.633559 1.237310 1.541156 23 1 0 3.995896 -0.899267 1.076437 24 1 0 2.533876 -2.782379 0.156066 25 1 0 1.172529 -1.840990 -1.916059 26 1 0 0.050520 -3.180125 -0.265049 27 1 0 0.073299 -1.876686 0.943567 28 1 0 4.295111 0.864260 -0.311438 29 1 0 2.330898 -0.671424 2.770916 30 1 0 3.414521 -2.114732 -1.988954 31 1 0 -3.129772 0.161748 -1.258530 32 1 0 -3.784968 -2.894456 0.980978 33 1 0 -0.707261 4.354435 -1.041697 34 1 0 -1.981885 1.804367 1.659284 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3529333 0.2624207 0.1796470 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2322.0853905467 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.57456022 A.U. after 11 cycles Convg = 0.6428D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.027278894 RMS 0.005125156 Step number 12 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.25D+00 RLast= 2.12D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00235 0.00522 0.00588 0.01075 0.01318 Eigenvalues --- 0.01335 0.01691 0.01877 0.02967 0.03493 Eigenvalues --- 0.03911 0.04135 0.04605 0.04668 0.04834 Eigenvalues --- 0.04936 0.05269 0.05504 0.05521 0.05576 Eigenvalues --- 0.05724 0.05810 0.06211 0.06240 0.06479 Eigenvalues --- 0.06869 0.07038 0.07257 0.07271 0.08697 Eigenvalues --- 0.09866 0.10453 0.11355 0.11407 0.12908 Eigenvalues --- 0.13363 0.14117 0.14259 0.14420 0.14622 Eigenvalues --- 0.15334 0.15819 0.15999 0.16001 0.16007 Eigenvalues --- 0.16064 0.16081 0.16685 0.16788 0.17197 Eigenvalues --- 0.18167 0.18918 0.20497 0.20945 0.21624 Eigenvalues --- 0.21795 0.22293 0.23879 0.25399 0.25928 Eigenvalues --- 0.26480 0.26763 0.27068 0.28195 0.31194 Eigenvalues --- 0.34116 0.34288 0.34333 0.34390 0.34403 Eigenvalues --- 0.34415 0.34765 0.38120 0.41306 0.41453 Eigenvalues --- 0.41627 0.44105 0.51206 0.51368 0.51610 Eigenvalues --- 0.55225 0.56783 0.74885 0.76967 0.77236 Eigenvalues --- 0.80740 0.84373 0.88304 0.92844 0.98298 Eigenvalues --- 0.98673 1.00184 1.01166 1.04696 1.17426 Eigenvalues --- 1.648881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.271 < 0.410 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 4.11148 -3.40079 0.79788 -0.53490 -0.18797 DIIS coeff's: 0.21175 0.04892 -0.04637 Cosine: 0.847 > 0.490 Length: 0.336 GDIIS step was calculated using 8 of the last 12 vectors. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.177 Iteration 1 RMS(Cart)= 0.03898141 RMS(Int)= 0.00110141 Iteration 2 RMS(Cart)= 0.00162085 RMS(Int)= 0.00002115 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00002106 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002106 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88238 0.00269 -0.00008 0.00009 0.00004 2.88243 R2 2.69582 -0.00675 0.00338 0.00109 0.00447 2.70029 R3 2.65361 -0.00436 -0.00010 -0.00005 -0.00012 2.65349 R4 2.07045 0.00004 -0.00030 -0.00009 -0.00039 2.07006 R5 2.93316 0.00212 0.00037 -0.00047 -0.00007 2.93310 R6 2.65792 -0.00001 -0.00073 0.00072 -0.00001 2.65791 R7 2.09139 -0.00044 0.00001 -0.00035 -0.00033 2.09105 R8 2.91008 0.00170 0.00181 -0.00032 0.00147 2.91156 R9 2.69154 -0.00008 -0.00061 -0.00085 -0.00145 2.69009 R10 2.08362 -0.00020 0.00021 0.00007 0.00028 2.08390 R11 2.92416 -0.00168 0.00092 0.00063 0.00151 2.92567 R12 2.68332 0.00112 -0.00014 0.00042 0.00028 2.68361 R13 2.08379 -0.00039 -0.00000 -0.00027 -0.00027 2.08352 R14 2.91984 -0.00648 -0.00031 -0.00261 -0.00292 2.91692 R15 2.68571 -0.00777 -0.00070 -0.00101 -0.00174 2.68397 R16 2.07305 0.00007 0.00014 0.00003 0.00016 2.07321 R17 2.70488 -0.00198 0.00223 0.00123 0.00346 2.70835 R18 2.07057 0.00004 -0.00016 0.00032 0.00016 2.07074 R19 2.06637 -0.00035 -0.00026 -0.00060 -0.00087 2.06550 R20 3.05797 0.00125 0.00568 0.00175 0.00744 3.06541 R21 1.83071 0.00051 0.00007 0.00005 0.00012 1.83083 R22 1.83300 0.00047 0.00015 0.00007 0.00022 1.83323 R23 1.83111 0.00026 0.00006 0.00010 0.00015 1.83126 R24 3.02794 -0.00438 0.00504 0.00226 0.00731 3.03525 R25 3.02338 -0.00071 0.00458 -0.00049 0.00409 3.02747 R26 2.81315 -0.00178 0.00066 0.00090 0.00156 2.81471 R27 3.05813 -0.00219 0.00651 0.00218 0.00869 3.06682 R28 1.87356 -0.00435 0.00348 0.00227 0.00575 1.87931 R29 1.84138 -0.00257 0.00222 -0.00022 0.00199 1.84337 R30 3.04765 -0.00305 0.00561 0.00106 0.00668 3.05432 R31 3.02904 -0.00183 0.00429 -0.00023 0.00406 3.03310 R32 2.81205 -0.00131 0.00079 0.00089 0.00169 2.81374 R33 1.84248 -0.00292 0.00203 -0.00024 0.00179 1.84427 R34 1.84437 -0.00158 0.00245 0.00125 0.00370 1.84807 A1 1.92804 0.01604 0.00194 0.00130 0.00325 1.93129 A2 1.92936 -0.00065 -0.00091 -0.00022 -0.00111 1.92825 A3 1.89306 -0.00077 0.00130 0.00126 0.00255 1.89561 A4 1.87022 -0.00850 0.00020 -0.00146 -0.00129 1.86893 A5 1.89971 -0.00701 -0.00126 -0.00041 -0.00169 1.89802 A6 1.94348 0.00107 -0.00127 -0.00048 -0.00173 1.94175 A7 1.86310 -0.00337 -0.00128 -0.00036 -0.00164 1.86145 A8 1.89455 0.00168 0.00120 0.00094 0.00214 1.89670 A9 1.89183 0.00093 0.00004 0.00016 0.00020 1.89203 A10 1.98001 0.00193 0.00074 0.00057 0.00132 1.98134 A11 1.88110 -0.00029 -0.00012 0.00055 0.00040 1.88150 A12 1.94959 -0.00102 -0.00063 -0.00181 -0.00244 1.94715 A13 1.97202 0.00276 0.00011 -0.00213 -0.00204 1.96998 A14 1.93740 -0.00325 0.00068 0.00091 0.00161 1.93901 A15 1.89508 0.00170 -0.00017 0.00045 0.00029 1.89536 A16 1.85370 -0.00021 0.00217 0.00037 0.00254 1.85625 A17 1.86674 -0.00091 -0.00102 0.00100 -0.00000 1.86673 A18 1.93805 -0.00005 -0.00188 -0.00065 -0.00253 1.93552 A19 1.96185 -0.00507 0.00183 0.00017 0.00189 1.96374 A20 1.83491 0.00418 -0.00099 -0.00167 -0.00263 1.83228 A21 1.86823 -0.00058 0.00053 0.00211 0.00266 1.87088 A22 1.96124 -0.00076 0.00004 0.00020 0.00028 1.96152 A23 1.89964 0.00321 -0.00012 0.00057 0.00045 1.90009 A24 1.93562 -0.00110 -0.00127 -0.00138 -0.00266 1.93296 A25 1.96035 0.01238 0.00138 0.00200 0.00341 1.96377 A26 1.95622 0.00619 0.00045 0.00109 0.00142 1.95765 A27 1.89753 -0.00333 0.00025 0.00030 0.00058 1.89811 A28 1.96387 -0.02053 -0.00195 -0.00130 -0.00324 1.96062 A29 1.87044 0.00259 -0.00021 -0.00243 -0.00266 1.86778 A30 1.80558 0.00211 0.00005 0.00002 0.00009 1.80567 A31 1.86254 -0.02590 -0.00300 -0.00110 -0.00412 1.85842 A32 1.91401 0.01019 -0.00200 -0.00010 -0.00211 1.91190 A33 1.94606 0.00267 0.00312 -0.00043 0.00270 1.94876 A34 1.90897 0.01152 -0.00084 0.00098 0.00010 1.90908 A35 1.93670 0.00452 0.00105 -0.00071 0.00034 1.93703 A36 1.89528 -0.00269 0.00154 0.00134 0.00290 1.89818 A37 2.05742 -0.02728 -0.01107 -0.00303 -0.01410 2.04332 A38 1.90044 -0.00017 0.00092 0.00026 0.00118 1.90162 A39 1.89475 0.00000 0.00085 -0.00068 0.00017 1.89491 A40 1.89750 0.00013 0.00117 0.00026 0.00143 1.89893 A41 1.98088 -0.00190 0.00131 0.00178 0.00304 1.98392 A42 2.17710 0.00247 -0.00879 -0.01446 -0.02325 2.15385 A43 1.75781 -0.00379 0.00021 0.00315 0.00335 1.76116 A44 2.03719 -0.00040 0.00076 -0.00202 -0.00125 2.03594 A45 1.78656 0.00355 0.00057 0.00094 0.00149 1.78805 A46 2.03605 -0.00228 0.00008 -0.00231 -0.00222 2.03383 A47 1.81233 0.00390 0.00158 0.00331 0.00488 1.81721 A48 1.99728 -0.00030 -0.00275 -0.00182 -0.00457 1.99271 A49 1.87645 0.00029 -0.00621 -0.00140 -0.00761 1.86884 A50 1.92271 0.00045 -0.00154 0.00005 -0.00149 1.92122 A51 1.77087 0.00129 0.00126 0.00190 0.00315 1.77402 A52 1.73760 0.00318 0.00354 0.00505 0.00859 1.74618 A53 2.06281 -0.00124 -0.00282 -0.00376 -0.00657 2.05624 A54 1.80799 0.00072 -0.00041 -0.00042 -0.00086 1.80713 A55 1.99504 0.00223 0.00035 0.00056 0.00091 1.99595 A56 2.04617 -0.00527 -0.00118 -0.00224 -0.00341 2.04276 A57 1.93690 -0.00036 -0.00292 -0.00059 -0.00351 1.93340 A58 1.98323 -0.00265 -0.00715 -0.00821 -0.01536 1.96787 D1 3.13575 -0.00160 -0.00466 -0.00128 -0.00596 3.12979 D2 -1.00707 -0.00032 -0.00385 -0.00027 -0.00412 -1.01119 D3 1.11369 0.00001 -0.00386 -0.00182 -0.00568 1.10801 D4 -1.08040 -0.00247 -0.00378 -0.00241 -0.00621 -1.08661 D5 1.05996 -0.00118 -0.00297 -0.00140 -0.00437 1.05559 D6 -3.10247 -0.00085 -0.00298 -0.00294 -0.00594 -3.10840 D7 1.05501 -0.00205 -0.00505 -0.00232 -0.00740 1.04761 D8 -3.08781 -0.00077 -0.00423 -0.00131 -0.00556 -3.09337 D9 -0.96705 -0.00044 -0.00425 -0.00285 -0.00712 -0.97417 D10 -2.66460 -0.00241 0.01256 -0.00501 0.00755 -2.65705 D11 1.51579 -0.00566 0.01240 -0.00460 0.00782 1.52361 D12 -0.58790 0.00190 0.01453 -0.00294 0.01157 -0.57633 D13 1.17805 0.00355 0.00240 -0.00363 -0.00128 1.17677 D14 -3.00319 0.01741 0.00434 -0.00308 0.00123 -3.00196 D15 -0.92755 0.00425 0.00220 -0.00476 -0.00259 -0.93015 D16 0.88645 -0.00025 0.00049 0.00561 0.00608 0.89253 D17 -1.19380 0.00043 -0.00286 0.00594 0.00308 -1.19072 D18 2.95429 0.00143 -0.00083 0.00586 0.00502 2.95930 D19 -1.19945 -0.00122 -0.00059 0.00435 0.00374 -1.19571 D20 3.00348 -0.00055 -0.00394 0.00468 0.00074 3.00422 D21 0.86838 0.00046 -0.00192 0.00460 0.00268 0.87105 D22 2.91569 -0.00102 -0.00019 0.00588 0.00568 2.92137 D23 0.83543 -0.00035 -0.00353 0.00621 0.00268 0.83812 D24 -1.29967 0.00066 -0.00151 0.00613 0.00462 -1.29505 D25 -2.68035 0.00228 0.03595 0.05739 0.09333 -2.58701 D26 -0.61250 0.00039 0.03561 0.05793 0.09354 -0.51895 D27 1.51789 0.00067 0.03550 0.05769 0.09319 1.61108 D28 -0.75434 0.00418 0.00436 -0.00341 0.00097 -0.75337 D29 1.38448 0.00306 0.00484 -0.00417 0.00068 1.38516 D30 -2.83922 0.00357 0.00315 -0.00558 -0.00242 -2.84164 D31 1.37366 0.00167 0.00677 -0.00331 0.00346 1.37713 D32 -2.77070 0.00055 0.00725 -0.00407 0.00317 -2.76754 D33 -0.71122 0.00107 0.00556 -0.00548 0.00007 -0.71115 D34 -2.83859 0.00106 0.00519 -0.00338 0.00182 -2.83677 D35 -0.69977 -0.00007 0.00567 -0.00414 0.00153 -0.69825 D36 1.35972 0.00045 0.00398 -0.00555 -0.00157 1.35814 D37 -0.94180 0.00050 0.00303 0.00141 0.00443 -0.93737 D38 -3.09171 -0.00081 0.00107 0.00323 0.00431 -3.08740 D39 1.16815 0.00041 0.00199 0.00217 0.00416 1.17231 D40 -1.46726 0.00988 -0.00604 -0.00251 -0.00857 -1.47583 D41 0.76389 -0.00266 -0.00725 -0.00171 -0.00896 0.75493 D42 2.74900 0.00132 -0.00679 -0.00091 -0.00772 2.74128 D43 2.75012 0.00854 -0.00608 -0.00062 -0.00670 2.74343 D44 -1.30192 -0.00400 -0.00729 0.00018 -0.00708 -1.30901 D45 0.68319 -0.00002 -0.00682 0.00098 -0.00584 0.67734 D46 0.59922 0.00816 -0.00439 0.00059 -0.00381 0.59541 D47 2.83036 -0.00438 -0.00560 0.00139 -0.00420 2.82616 D48 -1.46771 -0.00040 -0.00513 0.00219 -0.00296 -1.47067 D49 -3.01850 0.00202 0.01401 0.02004 0.03410 -2.98439 D50 -0.87929 -0.00189 0.01564 0.01926 0.03485 -0.84444 D51 1.25132 0.00093 0.01456 0.01914 0.03370 1.28502 D52 3.00589 -0.00849 -0.00267 0.02341 0.02070 3.02658 D53 -1.21134 -0.00407 -0.00651 0.02389 0.01738 -1.19396 D54 0.88845 0.00106 -0.00386 0.02524 0.02135 0.90980 D55 0.77880 -0.01016 -0.00274 0.02132 0.01860 0.79740 D56 2.84476 -0.00573 -0.00657 0.02181 0.01528 2.86004 D57 -1.33864 -0.00061 -0.00393 0.02315 0.01925 -1.31939 D58 -1.19446 -0.00368 -0.00168 0.02338 0.02168 -1.17278 D59 0.87150 0.00075 -0.00551 0.02387 0.01836 0.88986 D60 2.97129 0.00587 -0.00286 0.02521 0.02233 2.99362 D61 -0.98780 -0.00266 0.00405 0.00542 0.00945 -0.97835 D62 1.24147 0.00232 0.00461 0.00798 0.01260 1.25407 D63 -3.02893 -0.00288 0.00350 0.00454 0.00804 -3.02089 D64 -2.59698 0.01025 0.01517 0.02479 0.03997 -2.55701 D65 1.61695 0.00662 0.01972 0.02500 0.04473 1.66167 D66 -0.47361 -0.00028 0.01770 0.02315 0.04085 -0.43276 D67 2.89420 0.00020 -0.00031 -0.00090 -0.00118 2.89302 D68 1.04245 -0.00167 -0.00106 -0.00222 -0.00330 1.03916 D69 -1.19303 0.00337 -0.00062 -0.00103 -0.00165 -1.19468 D70 3.12081 -0.01018 -0.03129 -0.04482 -0.07613 3.04469 D71 0.89840 -0.00407 -0.03204 -0.04306 -0.07510 0.82329 D72 -1.29663 -0.00620 -0.02944 -0.04017 -0.06960 -1.36623 D73 -1.19823 0.00287 0.01039 0.00884 0.01924 -1.17899 D74 1.02493 -0.00200 0.01159 0.00726 0.01885 1.04378 D75 -3.04348 -0.00077 0.00932 0.00599 0.01529 -3.02819 D76 2.84911 0.00073 -0.00566 -0.00934 -0.01500 2.83411 D77 -1.61058 -0.00109 -0.00481 -0.00472 -0.00952 -1.62010 D78 0.62827 -0.00120 -0.00533 -0.00635 -0.01169 0.61658 D79 1.42675 -0.00048 0.00450 0.00476 0.00926 1.43600 D80 -3.06044 0.00347 0.00851 0.01058 0.01909 -3.04135 D81 -0.81342 -0.00126 0.00690 0.00774 0.01464 -0.79878 D82 -2.64364 0.00574 0.04073 0.06231 0.10304 -2.54060 D83 1.81809 0.00328 0.03847 0.05892 0.09739 1.91548 D84 -0.39713 0.00337 0.03917 0.06007 0.09924 -0.29789 Item Value Threshold Converged? Maximum Force 0.027279 0.002500 NO RMS Force 0.005125 0.001667 NO Maximum Displacement 0.164807 0.010000 NO RMS Displacement 0.039624 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525315 0.000000 3 C 2.468328 1.552127 0.000000 4 C 2.871529 2.577182 1.540730 0.000000 5 C 2.364374 2.932080 2.568563 1.548198 0.000000 6 C 3.026010 3.843839 3.335096 2.570941 1.543565 7 O 1.428932 2.430238 3.754570 4.220680 3.578896 8 O 2.382972 1.406503 2.475863 3.113451 3.503894 9 O 2.952559 2.454822 1.423533 2.373921 3.095555 10 O 3.647015 3.083595 2.349855 1.420104 2.467454 11 O 1.404169 2.407709 2.859926 2.464416 1.420297 12 O 3.371234 4.590241 4.481496 3.782336 2.385740 13 P 4.203079 5.522571 5.536919 5.132200 3.858882 14 O 4.917520 6.386907 6.655355 6.166703 4.711156 15 O 3.985306 5.208227 5.344984 5.360383 4.337877 16 O 5.557230 6.726053 6.424102 5.833095 4.696480 17 P 2.604445 3.884620 5.026604 5.373695 4.415456 18 O 3.844819 4.813688 6.176596 6.691134 5.861379 19 O 2.931449 4.001207 4.933476 5.544914 4.791418 20 O 3.305573 4.781016 5.693858 5.650754 4.373884 21 H 1.095430 2.143130 2.669723 3.151495 2.602062 22 H 2.148684 1.106538 2.164185 3.498662 3.899731 23 H 3.422264 2.171822 1.102750 2.140305 3.473323 24 H 3.757187 3.483258 2.143308 1.102550 2.171755 25 H 3.245209 3.814979 3.468841 2.166260 1.097098 26 H 4.051484 4.686993 3.891621 2.879210 2.171403 27 H 2.914893 3.604993 3.053219 2.782806 2.196013 28 H 3.171915 1.949905 2.465559 3.080504 3.842842 29 H 3.232187 2.572086 1.961413 3.230990 3.920890 30 H 4.165775 3.872283 3.208386 1.960306 2.557028 31 H 4.420256 5.936328 6.421229 6.038227 4.571698 32 H 6.156459 7.314343 7.033208 6.585229 5.520787 33 H 4.253140 5.222717 6.616579 6.994198 6.101662 34 H 3.600148 4.768392 5.516943 5.995088 5.117774 6 7 8 9 10 6 C 0.000000 7 O 4.201337 0.000000 8 O 4.756831 2.796501 0.000000 9 O 3.173244 4.247970 3.703444 0.000000 10 O 3.793712 4.775255 2.968195 3.544898 0.000000 11 O 2.462949 2.278661 2.804334 3.547144 3.074149 12 O 1.433195 4.145811 5.399215 4.367544 4.839982 13 P 2.677441 4.712361 6.492788 5.102719 6.309363 14 O 3.864458 5.047864 7.137932 6.442362 7.154667 15 O 3.228367 4.397359 6.348481 4.680788 6.640233 16 O 3.272296 6.247212 7.737753 5.834383 7.034793 17 P 4.569161 1.622145 4.415457 5.186022 6.116697 18 O 6.160660 2.510387 5.067076 6.431481 7.263986 19 O 4.584252 2.473083 4.924550 4.671060 6.535863 20 O 4.354154 2.665021 5.251210 5.855872 6.392204 21 H 2.665760 2.061075 3.320122 2.578957 4.235832 22 H 4.565727 2.700930 2.084872 2.603003 4.069952 23 H 4.330857 4.574882 2.663885 2.088631 2.397551 24 H 2.624404 5.161750 4.147359 2.436546 2.083694 25 H 2.139470 4.263930 4.082866 4.115975 2.576766 26 H 1.095786 5.270032 5.541332 3.667420 4.004842 27 H 1.093015 4.129716 4.760971 2.471786 4.167376 28 H 5.151559 3.751359 0.968831 3.804619 2.630831 29 H 3.988896 4.326964 3.851613 0.970102 4.269378 30 H 3.863640 5.236808 3.683781 4.291800 0.969062 31 H 4.007369 4.320460 6.583143 6.348962 6.938189 32 H 4.057078 6.781675 8.406325 6.295503 7.847036 33 H 6.537963 2.865407 5.246066 7.030531 7.419030 34 H 4.626605 3.298013 5.763240 5.085482 7.088652 11 12 13 14 15 11 O 0.000000 12 O 2.700303 0.000000 13 P 3.943825 1.606184 0.000000 14 O 4.493019 2.473908 1.602068 0.000000 15 O 4.236631 2.635257 1.489482 2.629999 0.000000 16 O 5.168901 2.517403 1.622889 2.543380 2.613831 17 P 3.218653 4.054678 4.094993 4.124167 3.665359 18 O 4.550241 5.647413 5.611292 5.429149 5.084499 19 O 3.906636 4.270708 3.947741 4.402112 2.968902 20 O 3.319373 3.425123 3.382167 2.937435 3.431517 21 H 2.070472 3.017213 3.542523 4.495389 3.076436 22 H 3.345339 5.276894 5.965476 6.880826 5.377727 23 H 3.791047 5.533817 6.625480 7.747710 6.419204 24 H 3.374055 4.004130 5.275586 6.464757 5.538283 25 H 1.986485 2.651398 4.251840 4.857543 5.022672 26 H 3.376488 2.072960 3.210379 4.398068 3.935284 27 H 2.877049 2.090616 2.773662 4.196493 2.801977 28 H 3.450089 5.967831 7.151521 7.885119 7.044661 29 H 4.124301 5.056437 5.605856 6.929199 4.945316 30 H 3.288204 4.785563 6.344247 7.071596 6.883892 31 H 4.061818 2.660339 2.119280 0.994486 2.820613 32 H 5.932940 3.368504 2.161536 2.984842 2.692143 33 H 4.726895 5.946172 6.033539 5.652635 5.713373 34 H 4.388745 4.134003 3.453677 3.875784 2.338640 16 17 18 19 20 16 O 0.000000 17 P 5.715109 0.000000 18 O 7.228233 1.616278 0.000000 19 O 5.451501 1.605047 2.530484 0.000000 20 O 4.960837 1.488967 2.610485 2.639361 0.000000 21 H 4.855272 2.645123 4.041284 2.405431 3.314431 22 H 7.198884 4.000967 4.723258 3.795315 5.142253 23 H 7.450855 5.961298 6.977160 5.873087 6.704980 24 H 5.683267 6.180805 7.578016 6.170476 6.382018 25 H 4.933929 5.038771 6.439311 5.634493 4.744666 26 H 3.268598 5.650501 7.246231 5.634463 5.336703 27 H 3.410505 4.462862 6.027298 4.111809 4.518773 28 H 8.283405 5.364293 6.026936 5.790735 6.164266 29 H 6.420171 5.238091 6.323423 4.533435 6.109589 30 H 6.964085 6.470447 7.660226 7.020541 6.535209 31 H 3.405564 3.302564 4.525747 3.833488 1.998008 32 H 0.975472 6.109437 7.552702 5.645107 5.419476 33 H 7.646414 2.164219 0.975944 3.401246 2.754000 34 H 4.880006 2.178676 3.133330 0.977958 2.713293 21 22 23 24 25 21 H 0.000000 22 H 2.429550 0.000000 23 H 3.715169 2.574827 0.000000 24 H 3.782703 4.256160 2.557633 0.000000 25 H 3.606607 4.853376 4.220996 2.654642 0.000000 26 H 3.711965 5.433080 4.747314 2.541125 2.404403 27 H 2.228508 4.096388 4.068926 2.757405 3.063389 28 H 4.017645 2.549998 2.253422 4.017688 4.347503 29 H 2.807833 2.292023 2.385563 3.373369 4.973101 30 H 4.757522 4.915121 3.349750 2.424588 2.245004 31 H 4.135282 6.412556 7.504653 6.498366 4.753880 32 H 5.346633 7.671037 8.056960 6.400934 5.846495 33 H 4.626636 5.270323 7.389086 7.937573 6.536156 34 H 2.903572 4.617358 6.510370 6.504327 5.918792 26 27 28 29 30 26 H 0.000000 27 H 1.779248 0.000000 28 H 5.797389 5.163248 0.000000 29 H 4.559885 3.175681 3.975469 0.000000 30 H 3.920079 4.458349 3.423900 5.092117 0.000000 31 H 4.723011 4.329370 7.392124 6.776163 6.901762 32 H 4.078737 3.989744 8.972765 6.782175 7.837140 33 H 7.600472 6.552221 6.199579 6.999859 7.731544 34 H 5.608317 4.139187 6.610603 5.005798 7.507540 31 32 33 34 31 H 0.000000 32 H 3.860209 0.000000 33 H 4.687391 8.039546 0.000000 34 H 3.432931 4.950173 3.953780 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.125934 0.726090 0.087793 2 6 0 2.572034 0.724911 0.572950 3 6 0 2.928647 -0.748771 0.904894 4 6 0 2.594266 -1.719211 -0.244142 5 6 0 1.215035 -1.427462 -0.884080 6 6 0 0.054302 -2.096365 -0.117358 7 8 0 0.701636 2.053303 -0.228949 8 8 0 3.383603 1.286844 -0.428968 9 8 0 2.204098 -1.207872 2.040984 10 8 0 3.661524 -1.573983 -1.169650 11 8 0 1.000118 -0.037782 -1.083685 12 8 0 -1.157051 -1.620190 -0.717297 13 15 0 -2.514402 -1.374746 0.105615 14 8 0 -3.440487 -0.719603 -1.025657 15 8 0 -2.393223 -0.621451 1.384840 16 8 0 -3.098814 -2.879451 0.273226 17 15 0 -0.881808 2.375774 -0.087275 18 8 0 -0.891592 3.991210 -0.138510 19 8 0 -1.096240 2.047838 1.469212 20 8 0 -1.812232 1.725123 -1.050596 21 1 0 0.488483 0.334155 0.887799 22 1 0 2.625601 1.305956 1.513133 23 1 0 4.015635 -0.817214 1.077605 24 1 0 2.581906 -2.736255 0.181398 25 1 0 1.205019 -1.836183 -1.902152 26 1 0 0.115542 -3.184033 -0.235570 27 1 0 0.083778 -1.856454 0.948595 28 1 0 4.257273 0.869318 -0.397228 29 1 0 2.353110 -0.589156 2.773161 30 1 0 3.438088 -2.053251 -1.981721 31 1 0 -3.053306 0.170868 -1.240494 32 1 0 -3.766318 -2.902179 0.984188 33 1 0 -0.858032 4.308515 -1.060821 34 1 0 -1.975647 1.663447 1.657069 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3571074 0.2627665 0.1808945 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2326.7568969325 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.57832185 A.U. after 11 cycles Convg = 0.8242D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.025146429 RMS 0.004841955 Step number 13 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.98D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00221 0.00520 0.00588 0.01070 0.01320 Eigenvalues --- 0.01336 0.01685 0.01996 0.02955 0.03504 Eigenvalues --- 0.03908 0.04185 0.04601 0.04661 0.04828 Eigenvalues --- 0.04938 0.05271 0.05504 0.05521 0.05593 Eigenvalues --- 0.05714 0.05823 0.06204 0.06249 0.06487 Eigenvalues --- 0.06872 0.07044 0.07269 0.07306 0.08748 Eigenvalues --- 0.09881 0.10523 0.11371 0.11420 0.13001 Eigenvalues --- 0.13393 0.14138 0.14300 0.14451 0.14626 Eigenvalues --- 0.15450 0.15850 0.15999 0.16004 0.16012 Eigenvalues --- 0.16070 0.16093 0.16682 0.16772 0.17182 Eigenvalues --- 0.18326 0.18914 0.20510 0.20954 0.21651 Eigenvalues --- 0.21798 0.22331 0.24160 0.25400 0.26025 Eigenvalues --- 0.26462 0.27059 0.27401 0.28229 0.32392 Eigenvalues --- 0.34121 0.34289 0.34334 0.34390 0.34404 Eigenvalues --- 0.34414 0.34770 0.38133 0.41305 0.41450 Eigenvalues --- 0.41724 0.44123 0.51212 0.51369 0.51611 Eigenvalues --- 0.55486 0.56823 0.74773 0.76984 0.77251 Eigenvalues --- 0.80675 0.84094 0.90886 0.93127 0.98529 Eigenvalues --- 0.99637 1.00240 1.01036 1.09304 1.56370 Eigenvalues --- 1.644781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 2 DIIS coeff's: 12.36353 -11.36353 Cosine: 0.997 > 0.970 Length: 1.003 GDIIS step was calculated using 2 of the last 13 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.088 Iteration 1 RMS(Cart)= 0.05509851 RMS(Int)= 0.00224641 Iteration 2 RMS(Cart)= 0.00316099 RMS(Int)= 0.00001442 Iteration 3 RMS(Cart)= 0.00001027 RMS(Int)= 0.00001248 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001248 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88243 0.00251 0.00004 0.00023 0.00027 2.88270 R2 2.70029 -0.00731 0.00446 0.00087 0.00532 2.70561 R3 2.65349 -0.00444 -0.00012 -0.00003 -0.00015 2.65335 R4 2.07006 0.00011 -0.00039 -0.00004 -0.00044 2.06963 R5 2.93310 0.00147 -0.00007 -0.00038 -0.00044 2.93265 R6 2.65791 0.00016 -0.00001 0.00013 0.00011 2.65802 R7 2.09105 -0.00048 -0.00033 -0.00023 -0.00056 2.09050 R8 2.91156 0.00082 0.00147 0.00016 0.00163 2.91319 R9 2.69009 0.00002 -0.00145 -0.00028 -0.00173 2.68836 R10 2.08390 -0.00029 0.00027 -0.00008 0.00019 2.08409 R11 2.92567 -0.00214 0.00150 -0.00042 0.00108 2.92675 R12 2.68361 0.00169 0.00028 0.00095 0.00123 2.68484 R13 2.08352 -0.00040 -0.00027 -0.00013 -0.00040 2.08311 R14 2.91692 -0.00527 -0.00292 0.00050 -0.00242 2.91450 R15 2.68397 -0.00684 -0.00173 -0.00004 -0.00179 2.68219 R16 2.07321 0.00012 0.00016 0.00034 0.00050 2.07371 R17 2.70835 -0.00187 0.00345 0.00151 0.00496 2.71330 R18 2.07074 -0.00003 0.00016 -0.00020 -0.00004 2.07069 R19 2.06550 -0.00013 -0.00087 -0.00007 -0.00094 2.06456 R20 3.06541 -0.00117 0.00742 0.00151 0.00893 3.07434 R21 1.83083 0.00034 0.00012 -0.00013 -0.00001 1.83082 R22 1.83323 0.00035 0.00022 0.00005 0.00027 1.83350 R23 1.83126 0.00015 0.00015 -0.00000 0.00015 1.83141 R24 3.03525 -0.00531 0.00729 0.00201 0.00930 3.04455 R25 3.02747 -0.00430 0.00408 -0.00028 0.00380 3.03127 R26 2.81471 -0.00080 0.00156 0.00098 0.00254 2.81725 R27 3.06682 -0.00548 0.00867 0.00125 0.00992 3.07673 R28 1.87931 -0.00434 0.00574 0.00229 0.00803 1.88733 R29 1.84337 -0.00349 0.00199 0.00031 0.00230 1.84567 R30 3.05432 -0.00634 0.00666 0.00056 0.00722 3.06154 R31 3.03310 -0.00395 0.00405 0.00008 0.00413 3.03723 R32 2.81374 -0.00154 0.00168 0.00081 0.00250 2.81624 R33 1.84427 -0.00363 0.00179 0.00030 0.00209 1.84635 R34 1.84807 -0.00142 0.00369 0.00169 0.00538 1.85345 A1 1.93129 0.01460 0.00324 0.00040 0.00366 1.93495 A2 1.92825 -0.00015 -0.00111 -0.00028 -0.00142 1.92683 A3 1.89561 -0.00066 0.00254 0.00027 0.00280 1.89841 A4 1.86893 -0.00771 -0.00129 -0.00037 -0.00165 1.86729 A5 1.89802 -0.00661 -0.00169 -0.00019 -0.00190 1.89612 A6 1.94175 0.00062 -0.00173 0.00018 -0.00154 1.94022 A7 1.86145 -0.00340 -0.00164 -0.00114 -0.00282 1.85864 A8 1.89670 0.00164 0.00214 0.00149 0.00364 1.90033 A9 1.89203 0.00113 0.00020 0.00114 0.00136 1.89339 A10 1.98134 0.00192 0.00132 -0.00017 0.00116 1.98250 A11 1.88150 -0.00039 0.00040 -0.00006 0.00035 1.88185 A12 1.94715 -0.00101 -0.00244 -0.00119 -0.00364 1.94351 A13 1.96998 0.00309 -0.00204 -0.00168 -0.00374 1.96624 A14 1.93901 -0.00317 0.00160 0.00069 0.00230 1.94131 A15 1.89536 0.00145 0.00029 -0.00050 -0.00021 1.89515 A16 1.85625 -0.00078 0.00254 0.00087 0.00341 1.85966 A17 1.86673 -0.00082 -0.00000 -0.00013 -0.00012 1.86661 A18 1.93552 0.00029 -0.00252 0.00077 -0.00176 1.93377 A19 1.96374 -0.00517 0.00188 0.00007 0.00191 1.96565 A20 1.83228 0.00436 -0.00262 -0.00106 -0.00367 1.82862 A21 1.87088 -0.00083 0.00265 0.00077 0.00342 1.87431 A22 1.96152 -0.00068 0.00028 -0.00023 0.00006 1.96158 A23 1.90009 0.00314 0.00045 0.00006 0.00051 1.90060 A24 1.93296 -0.00093 -0.00266 0.00043 -0.00223 1.93073 A25 1.96377 0.01062 0.00340 0.00207 0.00550 1.96926 A26 1.95765 0.00633 0.00142 -0.00031 0.00108 1.95873 A27 1.89811 -0.00319 0.00057 -0.00082 -0.00023 1.89788 A28 1.96062 -0.01921 -0.00324 -0.00080 -0.00404 1.95658 A29 1.86778 0.00324 -0.00266 -0.00059 -0.00327 1.86451 A30 1.80567 0.00171 0.00009 0.00024 0.00033 1.80600 A31 1.85842 -0.02235 -0.00411 0.00056 -0.00355 1.85487 A32 1.91190 0.01017 -0.00210 -0.00030 -0.00242 1.90948 A33 1.94876 0.00131 0.00269 0.00092 0.00361 1.95237 A34 1.90908 0.01002 0.00010 -0.00149 -0.00140 1.90767 A35 1.93703 0.00364 0.00034 0.00018 0.00053 1.93756 A36 1.89818 -0.00252 0.00289 0.00007 0.00297 1.90115 A37 2.04332 -0.02515 -0.01406 -0.00369 -0.01775 2.02556 A38 1.90162 -0.00015 0.00117 0.00059 0.00176 1.90338 A39 1.89491 -0.00004 0.00017 0.00059 0.00075 1.89566 A40 1.89893 0.00020 0.00143 0.00129 0.00272 1.90165 A41 1.98392 -0.00286 0.00303 0.00098 0.00396 1.98788 A42 2.15385 0.00253 -0.02319 -0.00348 -0.02667 2.12718 A43 1.76116 -0.00308 0.00334 0.00069 0.00402 1.76518 A44 2.03594 -0.00087 -0.00125 -0.00030 -0.00156 2.03438 A45 1.78805 0.00313 0.00149 -0.00004 0.00142 1.78946 A46 2.03383 -0.00177 -0.00222 0.00066 -0.00155 2.03228 A47 1.81721 0.00304 0.00487 0.00076 0.00561 1.82282 A48 1.99271 0.00012 -0.00456 -0.00153 -0.00609 1.98662 A49 1.86884 0.00048 -0.00759 -0.00034 -0.00793 1.86092 A50 1.92122 0.00003 -0.00148 -0.00133 -0.00281 1.91840 A51 1.77402 0.00091 0.00315 -0.00033 0.00280 1.77683 A52 1.74618 0.00342 0.00857 0.00330 0.01186 1.75805 A53 2.05624 -0.00130 -0.00655 -0.00107 -0.00761 2.04862 A54 1.80713 0.00131 -0.00085 0.00004 -0.00085 1.80628 A55 1.99595 0.00177 0.00091 -0.00006 0.00084 1.99679 A56 2.04276 -0.00512 -0.00341 -0.00139 -0.00478 2.03798 A57 1.93340 -0.00018 -0.00350 -0.00031 -0.00381 1.92959 A58 1.96787 -0.00204 -0.01532 -0.00168 -0.01701 1.95086 D1 3.12979 -0.00187 -0.00594 -0.00192 -0.00786 3.12193 D2 -1.01119 -0.00065 -0.00411 -0.00195 -0.00606 -1.01725 D3 1.10801 -0.00022 -0.00567 -0.00182 -0.00748 1.10052 D4 -1.08661 -0.00235 -0.00620 -0.00230 -0.00850 -1.09511 D5 1.05559 -0.00113 -0.00436 -0.00233 -0.00670 1.04889 D6 -3.10840 -0.00069 -0.00592 -0.00221 -0.00812 -3.11653 D7 1.04761 -0.00210 -0.00738 -0.00208 -0.00948 1.03813 D8 -3.09337 -0.00088 -0.00554 -0.00212 -0.00768 -3.10105 D9 -0.97417 -0.00045 -0.00710 -0.00199 -0.00910 -0.98328 D10 -2.65705 -0.00360 0.00753 -0.00364 0.00389 -2.65316 D11 1.52361 -0.00709 0.00780 -0.00330 0.00452 1.52813 D12 -0.57633 0.00025 0.01154 -0.00319 0.00834 -0.56799 D13 1.17677 0.00338 -0.00128 -0.00130 -0.00261 1.17416 D14 -3.00196 0.01627 0.00123 -0.00120 0.00000 -3.00195 D15 -0.93015 0.00390 -0.00259 -0.00156 -0.00416 -0.93431 D16 0.89253 -0.00059 0.00606 0.00484 0.01088 0.90342 D17 -1.19072 0.00053 0.00307 0.00439 0.00746 -1.18326 D18 2.95930 0.00123 0.00500 0.00332 0.00832 2.96762 D19 -1.19571 -0.00148 0.00373 0.00385 0.00757 -1.18814 D20 3.00422 -0.00036 0.00074 0.00340 0.00415 3.00837 D21 0.87105 0.00034 0.00267 0.00234 0.00501 0.87606 D22 2.92137 -0.00120 0.00567 0.00555 0.01120 2.93257 D23 0.83812 -0.00008 0.00268 0.00510 0.00778 0.84589 D24 -1.29505 0.00062 0.00461 0.00404 0.00864 -1.28641 D25 -2.58701 0.00257 0.09309 0.04966 0.14277 -2.44424 D26 -0.51895 0.00060 0.09330 0.04914 0.14243 -0.37653 D27 1.61108 0.00074 0.09295 0.04803 0.14098 1.75206 D28 -0.75337 0.00392 0.00097 -0.00438 -0.00339 -0.75676 D29 1.38516 0.00296 0.00068 -0.00532 -0.00464 1.38052 D30 -2.84164 0.00365 -0.00242 -0.00499 -0.00740 -2.84905 D31 1.37713 0.00132 0.00346 -0.00396 -0.00050 1.37663 D32 -2.76754 0.00036 0.00316 -0.00490 -0.00175 -2.76928 D33 -0.71115 0.00105 0.00007 -0.00457 -0.00451 -0.71566 D34 -2.83677 0.00086 0.00182 -0.00269 -0.00086 -2.83763 D35 -0.69825 -0.00010 0.00152 -0.00363 -0.00211 -0.70036 D36 1.35814 0.00058 -0.00157 -0.00330 -0.00488 1.35326 D37 -0.93737 0.00051 0.00441 -0.00043 0.00398 -0.93340 D38 -3.08740 -0.00087 0.00430 0.00066 0.00496 -3.08244 D39 1.17231 0.00040 0.00415 -0.00008 0.00407 1.17638 D40 -1.47583 0.01011 -0.00855 0.00019 -0.00837 -1.48420 D41 0.75493 -0.00197 -0.00894 0.00056 -0.00838 0.74655 D42 2.74128 0.00169 -0.00770 0.00019 -0.00751 2.73376 D43 2.74343 0.00856 -0.00668 0.00166 -0.00502 2.73841 D44 -1.30901 -0.00352 -0.00707 0.00203 -0.00503 -1.31403 D45 0.67734 0.00014 -0.00583 0.00167 -0.00416 0.67318 D46 0.59541 0.00796 -0.00380 0.00123 -0.00258 0.59283 D47 2.82616 -0.00412 -0.00419 0.00160 -0.00259 2.82358 D48 -1.47067 -0.00046 -0.00295 0.00124 -0.00172 -1.47240 D49 -2.98439 0.00195 0.03401 0.01371 0.04774 -2.93665 D50 -0.84444 -0.00192 0.03476 0.01296 0.04770 -0.79674 D51 1.28502 0.00099 0.03362 0.01318 0.04679 1.33181 D52 3.02658 -0.00822 0.02064 0.00309 0.02372 3.05030 D53 -1.19396 -0.00355 0.01733 0.00149 0.01882 -1.17515 D54 0.90980 0.00095 0.02129 0.00197 0.02325 0.93305 D55 0.79740 -0.00964 0.01855 0.00246 0.02103 0.81843 D56 2.86004 -0.00497 0.01524 0.00086 0.01613 2.87617 D57 -1.31939 -0.00047 0.01920 0.00134 0.02056 -1.29882 D58 -1.17278 -0.00384 0.02163 0.00292 0.02452 -1.14825 D59 0.88986 0.00084 0.01831 0.00131 0.01962 0.90948 D60 2.99362 0.00534 0.02227 0.00179 0.02406 3.01768 D61 -0.97835 -0.00287 0.00942 0.00237 0.01179 -0.96656 D62 1.25407 0.00089 0.01257 0.00426 0.01683 1.27090 D63 -3.02089 -0.00311 0.00802 0.00334 0.01136 -3.00953 D64 -2.55701 0.01126 0.03987 0.01817 0.05804 -2.49897 D65 1.66167 0.00646 0.04461 0.01900 0.06360 1.72527 D66 -0.43276 0.00083 0.04074 0.01975 0.06050 -0.37226 D67 2.89302 -0.00059 -0.00118 -0.00135 -0.00250 2.89052 D68 1.03916 -0.00309 -0.00329 -0.00218 -0.00551 1.03364 D69 -1.19468 0.00162 -0.00164 -0.00237 -0.00400 -1.19868 D70 3.04469 -0.00865 -0.07593 -0.02769 -0.10362 2.94106 D71 0.82329 -0.00344 -0.07491 -0.02888 -0.10379 0.71950 D72 -1.36623 -0.00547 -0.06942 -0.02669 -0.09610 -1.46233 D73 -1.17899 0.00223 0.01919 0.00357 0.02278 -1.15621 D74 1.04378 -0.00238 0.01880 0.00414 0.02294 1.06672 D75 -3.02819 -0.00096 0.01525 0.00320 0.01843 -3.00976 D76 2.83411 0.00044 -0.01496 -0.00476 -0.01973 2.81438 D77 -1.62010 -0.00096 -0.00949 -0.00381 -0.01329 -1.63339 D78 0.61658 -0.00082 -0.01166 -0.00341 -0.01508 0.60150 D79 1.43600 -0.00092 0.00923 0.00277 0.01200 1.44800 D80 -3.04135 0.00334 0.01904 0.00619 0.02523 -3.01612 D81 -0.79878 -0.00105 0.01461 0.00440 0.01900 -0.77977 D82 -2.54060 0.00579 0.10277 0.04010 0.14288 -2.39772 D83 1.91548 0.00350 0.09714 0.03946 0.13660 2.05208 D84 -0.29789 0.00359 0.09898 0.04046 0.13943 -0.15846 Item Value Threshold Converged? Maximum Force 0.025146 0.002500 NO RMS Force 0.004842 0.001667 NO Maximum Displacement 0.233908 0.010000 NO RMS Displacement 0.056158 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525460 0.000000 3 C 2.465663 1.551892 0.000000 4 C 2.870130 2.574496 1.541592 0.000000 5 C 2.366573 2.932361 2.571391 1.548770 0.000000 6 C 3.033663 3.855698 3.347261 2.575064 1.542286 7 O 1.431748 2.435713 3.757033 4.223161 3.581264 8 O 2.386240 1.406564 2.476651 3.106853 3.497790 9 O 2.946570 2.455816 1.422619 2.376931 3.100951 10 O 3.645318 3.074474 2.347757 1.420757 2.468519 11 O 1.404092 2.406586 2.860373 2.465022 1.419352 12 O 3.399223 4.616517 4.503119 3.786270 2.383586 13 P 4.168364 5.496960 5.518190 5.112670 3.833916 14 O 4.830485 6.309208 6.605785 6.137200 4.680980 15 O 3.922250 5.145157 5.268313 5.283999 4.270927 16 O 5.569368 6.760115 6.479038 5.886522 4.729572 17 P 2.596708 3.883501 5.012989 5.360635 4.402800 18 O 3.848956 4.830602 6.181913 6.695303 5.860331 19 O 2.932115 4.005655 4.918066 5.530646 4.782988 20 O 3.289052 4.769182 5.667367 5.621614 4.342946 21 H 1.095199 2.145152 2.664108 3.148450 2.605739 22 H 2.149601 1.106242 2.164028 3.498010 3.904036 23 H 3.420963 2.171534 1.102851 2.141038 3.475731 24 H 3.757324 3.483951 2.146494 1.102337 2.172477 25 H 3.246188 3.810378 3.470068 2.166788 1.097362 26 H 4.054565 4.689079 3.891484 2.873156 2.168485 27 H 2.915061 3.624854 3.079899 2.800883 2.197074 28 H 3.140263 1.951119 2.435740 2.982237 3.737824 29 H 3.223086 2.572634 1.961214 3.233739 3.924873 30 H 4.139949 3.844085 3.204479 1.962747 2.542404 31 H 4.284039 5.803357 6.313794 5.951722 4.492351 32 H 6.144920 7.323723 7.061794 6.616205 5.535034 33 H 4.263421 5.250887 6.634264 7.008215 6.104156 34 H 3.512248 4.691674 5.395243 5.858560 4.985259 6 7 8 9 10 6 C 0.000000 7 O 4.205236 0.000000 8 O 4.759433 2.809261 0.000000 9 O 3.193322 4.244350 3.704697 0.000000 10 O 3.795878 4.778521 2.952901 3.545279 0.000000 11 O 2.457770 2.279486 2.803204 3.544466 3.078267 12 O 1.435818 4.168422 5.409865 4.402089 4.836385 13 P 2.664692 4.664818 6.457506 5.096219 6.286816 14 O 3.860429 4.924337 7.048479 6.406961 7.120885 15 O 3.168038 4.346338 6.286837 4.604350 6.566998 16 O 3.317464 6.230135 7.757381 5.906045 7.082819 17 P 4.546800 1.626870 4.430809 5.158165 6.112682 18 O 6.146120 2.519884 5.106252 6.418651 7.279368 19 O 4.571042 2.490666 4.943686 4.638917 6.528971 20 O 4.304782 2.664108 5.253942 5.816027 6.375059 21 H 2.679314 2.061965 3.323771 2.569271 4.232805 22 H 4.587051 2.704080 2.082163 2.608154 4.059213 23 H 4.341586 4.580021 2.666721 2.086680 2.395027 24 H 2.630621 5.164944 4.142230 2.445935 2.082530 25 H 2.136072 4.264250 4.068357 4.122336 2.576208 26 H 1.095763 5.272932 5.534665 3.675806 3.998701 27 H 1.092518 4.122220 4.773673 2.508210 4.183689 28 H 5.071168 3.752054 0.968827 3.793331 2.498206 29 H 4.008891 4.319193 3.854229 0.970247 4.268790 30 H 3.857687 5.208268 3.638906 4.297817 0.969143 31 H 3.963396 4.153093 6.438327 6.259238 6.845220 32 H 4.081173 6.742624 8.404790 6.337977 7.875735 33 H 6.520098 2.878816 5.300417 7.027640 7.448165 34 H 4.475300 3.270782 5.711486 4.942510 6.968516 11 12 13 14 15 11 O 0.000000 12 O 2.701135 0.000000 13 P 3.898803 1.611106 0.000000 14 O 4.416207 2.483366 1.604081 0.000000 15 O 4.168845 2.639366 1.490826 2.631602 0.000000 16 O 5.168966 2.526766 1.628136 2.554684 2.614261 17 P 3.210593 4.058723 4.016754 3.963720 3.603280 18 O 4.553183 5.649612 5.526813 5.243509 5.026853 19 O 3.904299 4.299056 3.895987 4.280888 2.916190 20 O 3.297363 3.392435 3.273399 2.747621 3.365838 21 H 2.069160 3.062210 3.519780 4.424108 3.013159 22 H 3.345047 5.318021 5.951566 6.803867 5.328503 23 H 3.793663 5.552225 6.607572 7.698993 6.342168 24 H 3.373990 4.008223 5.267967 6.459190 5.464550 25 H 1.986132 2.633246 4.231151 4.844707 4.967215 26 H 3.372866 2.074211 3.223833 4.441610 3.887384 27 H 2.864841 2.092892 2.736144 4.154321 2.701291 28 H 3.367334 5.891616 7.053815 7.736121 6.938436 29 H 4.119125 5.094834 5.597908 6.880470 4.872259 30 H 3.263021 4.759090 6.309929 7.029664 6.803151 31 H 3.936985 2.653347 2.118287 0.998735 2.825720 32 H 5.915109 3.374844 2.165210 3.001390 2.684649 33 H 4.734361 5.932894 5.932388 5.443729 5.646682 34 H 4.283440 4.038549 3.295267 3.696562 2.187374 16 17 18 19 20 16 O 0.000000 17 P 5.643302 0.000000 18 O 7.140059 1.620097 0.000000 19 O 5.405138 1.607233 2.534356 0.000000 20 O 4.842263 1.490288 2.615545 2.638496 0.000000 21 H 4.878846 2.624475 4.030778 2.391655 3.286401 22 H 7.244066 4.000585 4.738023 3.804486 5.134543 23 H 7.510485 5.952603 6.990416 5.860220 6.683593 24 H 5.756273 6.164162 7.577817 6.151858 6.346976 25 H 4.964284 5.030391 6.439996 5.630714 4.719839 26 H 3.350016 5.630804 7.233604 5.618807 5.294622 27 H 3.442800 4.415030 5.990558 4.070285 4.441710 28 H 8.238832 5.362623 6.075039 5.808393 6.121212 29 H 6.487765 5.206518 6.306038 4.497325 6.068879 30 H 7.003885 6.437327 7.641394 6.992589 6.488262 31 H 3.415272 3.120677 4.330150 3.706643 1.791009 32 H 0.976688 6.015077 7.438594 5.568941 5.288532 33 H 7.536963 2.165870 0.977048 3.403469 2.750327 34 H 4.714357 2.171358 3.187176 0.980804 2.681086 21 22 23 24 25 21 H 0.000000 22 H 2.436501 0.000000 23 H 3.709887 2.571081 0.000000 24 H 3.781823 4.260952 2.558867 0.000000 25 H 3.611238 4.852331 4.221322 2.656072 0.000000 26 H 3.719362 5.444017 4.744419 2.534511 2.405077 27 H 2.228784 4.126899 4.097182 2.783004 3.063248 28 H 3.994215 2.599779 2.250759 3.928881 4.215938 29 H 2.795146 2.296830 2.385519 3.383284 4.977431 30 H 4.738448 4.888974 3.351735 2.442853 2.225980 31 H 4.021513 6.281962 7.395398 6.435474 4.694435 32 H 5.343172 7.690129 8.090658 6.451581 5.864217 33 H 4.619813 5.295508 7.418067 7.945801 6.539091 34 H 2.786145 4.566650 6.396755 6.354665 5.794707 26 27 28 29 30 26 H 0.000000 27 H 1.780714 0.000000 28 H 5.697505 5.120318 0.000000 29 H 4.569345 3.209647 3.998506 0.000000 30 H 3.918694 4.468077 3.258006 5.094524 0.000000 31 H 4.722153 4.248681 7.190862 6.674392 6.798290 32 H 4.138256 3.995107 8.915968 6.820053 7.862138 33 H 7.585930 6.513994 6.256234 6.993442 7.721544 34 H 5.453866 3.953410 6.539855 4.877237 7.365358 31 32 33 34 31 H 0.000000 32 H 3.878137 0.000000 33 H 4.469405 7.906185 0.000000 34 H 3.283951 4.766835 3.992137 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.109469 0.751798 0.082403 2 6 0 2.559702 0.792803 0.553751 3 6 0 2.948464 -0.666664 0.910386 4 6 0 2.635358 -1.659377 -0.226712 5 6 0 1.248881 -1.410050 -0.870301 6 6 0 0.101646 -2.103261 -0.107440 7 8 0 0.643570 2.064517 -0.248667 8 8 0 3.353078 1.354188 -0.463020 9 8 0 2.237827 -1.124054 2.054779 10 8 0 3.699582 -1.495826 -1.153657 11 8 0 0.994103 -0.029376 -1.078601 12 8 0 -1.115635 -1.682175 -0.741859 13 15 0 -2.460307 -1.400331 0.099617 14 8 0 -3.373073 -0.681645 -1.006468 15 8 0 -2.297467 -0.681096 1.395281 16 8 0 -3.101460 -2.889334 0.250014 17 15 0 -0.954462 2.319104 -0.080782 18 8 0 -1.041298 3.935523 -0.146834 19 8 0 -1.146212 1.996821 1.482088 20 8 0 -1.863924 1.614314 -1.027939 21 1 0 0.487323 0.353078 0.890746 22 1 0 2.610047 1.392980 1.481666 23 1 0 4.036944 -0.708306 1.082892 24 1 0 2.650574 -2.672664 0.207065 25 1 0 1.251754 -1.825644 -1.885918 26 1 0 0.203865 -3.189868 -0.205080 27 1 0 0.101637 -1.841193 0.953180 28 1 0 4.190092 0.869112 -0.515300 29 1 0 2.371045 -0.489138 2.776245 30 1 0 3.472228 -1.952316 -1.977772 31 1 0 -2.934320 0.190733 -1.216045 32 1 0 -3.750536 -2.899938 0.979745 33 1 0 -1.049919 4.241002 -1.074859 34 1 0 -1.953036 1.464220 1.647459 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3636245 0.2633979 0.1828764 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2334.5112319006 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.58276883 A.U. after 12 cycles Convg = 0.6450D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011627805 RMS 0.003052862 Step number 14 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.14D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00398 0.00524 0.00594 0.01075 0.01320 Eigenvalues --- 0.01336 0.01696 0.02251 0.02943 0.03512 Eigenvalues --- 0.03893 0.04172 0.04597 0.04654 0.04824 Eigenvalues --- 0.04943 0.05277 0.05504 0.05522 0.05593 Eigenvalues --- 0.05693 0.05825 0.06192 0.06238 0.06528 Eigenvalues --- 0.06885 0.07074 0.07282 0.07331 0.08761 Eigenvalues --- 0.09956 0.10508 0.11359 0.11613 0.13004 Eigenvalues --- 0.13368 0.14154 0.14358 0.14513 0.14627 Eigenvalues --- 0.15539 0.15859 0.15999 0.16005 0.16012 Eigenvalues --- 0.16068 0.16090 0.16669 0.16725 0.17235 Eigenvalues --- 0.18363 0.18922 0.20546 0.20972 0.21676 Eigenvalues --- 0.21856 0.22346 0.24481 0.25424 0.26111 Eigenvalues --- 0.26462 0.27109 0.27422 0.28287 0.33759 Eigenvalues --- 0.34159 0.34302 0.34337 0.34390 0.34408 Eigenvalues --- 0.34414 0.34798 0.38158 0.41305 0.41450 Eigenvalues --- 0.41740 0.45125 0.51212 0.51370 0.51612 Eigenvalues --- 0.55482 0.57032 0.74949 0.76985 0.77251 Eigenvalues --- 0.80913 0.86012 0.91146 0.93427 0.98967 Eigenvalues --- 0.99629 1.00280 1.01690 1.10221 1.61987 Eigenvalues --- 2.331991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 3.45922 -4.51340 2.05418 Cosine: 0.896 > 0.840 Length: 0.839 GDIIS step was calculated using 3 of the last 14 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.468 Iteration 1 RMS(Cart)= 0.06033833 RMS(Int)= 0.00636880 Iteration 2 RMS(Cart)= 0.00656019 RMS(Int)= 0.00013458 Iteration 3 RMS(Cart)= 0.00013104 RMS(Int)= 0.00001364 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001364 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88270 0.00170 0.00027 0.00316 0.00344 2.88614 R2 2.70561 -0.00610 0.00183 0.00091 0.00274 2.70836 R3 2.65335 -0.00182 -0.00005 0.00069 0.00064 2.65399 R4 2.06963 0.00018 -0.00012 -0.00025 -0.00037 2.06925 R5 2.93265 -0.00053 -0.00045 0.00048 0.00004 2.93269 R6 2.65802 0.00036 0.00014 0.00082 0.00097 2.65899 R7 2.09050 -0.00067 -0.00032 -0.00149 -0.00181 2.08868 R8 2.91319 -0.00120 0.00046 0.00296 0.00342 2.91661 R9 2.68836 0.00007 -0.00059 -0.00127 -0.00186 2.68650 R10 2.08409 -0.00046 -0.00004 -0.00034 -0.00039 2.08370 R11 2.92675 -0.00164 -0.00020 0.00303 0.00282 2.92957 R12 2.68484 0.00228 0.00115 0.00140 0.00255 2.68739 R13 2.08311 -0.00043 -0.00020 -0.00084 -0.00104 2.08208 R14 2.91450 -0.00151 0.00003 -0.00723 -0.00721 2.90729 R15 2.68219 -0.00223 -0.00038 -0.00223 -0.00262 2.67956 R16 2.07371 0.00011 0.00042 0.00034 0.00076 2.07447 R17 2.71330 -0.00105 0.00238 0.00356 0.00594 2.71924 R18 2.07069 -0.00003 -0.00020 0.00058 0.00037 2.07106 R19 2.06456 0.00003 -0.00025 -0.00235 -0.00259 2.06197 R20 3.07434 -0.00539 0.00313 0.00447 0.00759 3.08193 R21 1.83082 0.00031 -0.00013 0.00072 0.00059 1.83141 R22 1.83350 0.00018 0.00010 0.00045 0.00055 1.83405 R23 1.83141 0.00004 0.00003 0.00038 0.00041 1.83182 R24 3.04455 -0.00490 0.00368 0.00463 0.00831 3.05286 R25 3.03127 -0.00967 0.00044 -0.00017 0.00028 3.03155 R26 2.81725 0.00076 0.00142 0.00184 0.00327 2.82052 R27 3.07673 -0.00909 0.00306 0.00433 0.00739 3.08412 R28 1.88733 -0.00425 0.00371 0.00340 0.00711 1.89444 R29 1.84567 -0.00453 0.00073 0.00009 0.00082 1.84649 R30 3.06154 -0.01021 0.00189 0.00218 0.00406 3.06560 R31 3.03723 -0.00679 0.00085 -0.00009 0.00076 3.03799 R32 2.81624 -0.00377 0.00125 0.00069 0.00194 2.81818 R33 1.84635 -0.00447 0.00068 -0.00043 0.00024 1.84660 R34 1.85345 -0.00034 0.00263 0.00462 0.00725 1.86070 A1 1.93495 0.00529 0.00109 -0.00015 0.00092 1.93588 A2 1.92683 0.00071 -0.00056 -0.00149 -0.00203 1.92480 A3 1.89841 0.00040 0.00077 0.00720 0.00797 1.90638 A4 1.86729 -0.00207 -0.00066 -0.00057 -0.00123 1.86605 A5 1.89612 -0.00337 -0.00056 -0.00143 -0.00199 1.89413 A6 1.94022 -0.00099 -0.00011 -0.00378 -0.00390 1.93632 A7 1.85864 -0.00178 -0.00166 0.00664 0.00499 1.86363 A8 1.90033 0.00098 0.00213 0.00430 0.00642 1.90676 A9 1.89339 0.00109 0.00136 0.00069 0.00205 1.89544 A10 1.98250 0.00108 0.00007 -0.00158 -0.00157 1.98093 A11 1.88185 -0.00062 0.00002 0.00067 0.00066 1.88251 A12 1.94351 -0.00078 -0.00184 -0.00994 -0.01178 1.93173 A13 1.96624 0.00244 -0.00235 -0.00296 -0.00531 1.96092 A14 1.94131 -0.00185 0.00110 0.00435 0.00546 1.94676 A15 1.89515 0.00064 -0.00052 -0.00014 -0.00067 1.89449 A16 1.85966 -0.00135 0.00148 0.00709 0.00857 1.86823 A17 1.86661 -0.00027 -0.00013 0.00060 0.00045 1.86707 A18 1.93377 0.00045 0.00041 -0.00933 -0.00892 1.92485 A19 1.96565 -0.00316 0.00038 0.00545 0.00584 1.97149 A20 1.82862 0.00313 -0.00169 -0.00382 -0.00552 1.82310 A21 1.87431 -0.00114 0.00139 0.00541 0.00678 1.88109 A22 1.96158 -0.00030 -0.00020 -0.00070 -0.00089 1.96069 A23 1.90060 0.00179 0.00015 0.00075 0.00085 1.90145 A24 1.93073 -0.00040 -0.00000 -0.00713 -0.00712 1.92361 A25 1.96926 0.00245 0.00304 0.00230 0.00535 1.97461 A26 1.95873 0.00418 -0.00013 0.00186 0.00175 1.96047 A27 1.89788 -0.00177 -0.00082 0.00175 0.00093 1.89880 A28 1.95658 -0.00893 -0.00153 -0.00528 -0.00682 1.94976 A29 1.86451 0.00370 -0.00120 -0.00231 -0.00351 1.86100 A30 1.80600 0.00040 0.00029 0.00163 0.00192 1.80792 A31 1.85487 -0.00585 -0.00013 -0.00437 -0.00453 1.85033 A32 1.90948 0.00574 -0.00075 -0.00822 -0.00899 1.90049 A33 1.95237 -0.00173 0.00156 0.00914 0.01071 1.96307 A34 1.90767 0.00264 -0.00172 -0.00220 -0.00396 1.90371 A35 1.93756 0.00044 0.00028 0.00206 0.00233 1.93989 A36 1.90115 -0.00107 0.00063 0.00306 0.00371 1.90486 A37 2.02556 -0.01163 -0.00687 -0.00424 -0.01111 2.01445 A38 1.90338 -0.00040 0.00090 -0.00187 -0.00097 1.90241 A39 1.89566 -0.00018 0.00071 -0.00000 0.00071 1.89637 A40 1.90165 0.00017 0.00175 0.00116 0.00291 1.90456 A41 1.98788 -0.00382 0.00164 0.00107 0.00270 1.99058 A42 2.12718 0.00086 -0.00834 -0.00654 -0.01487 2.11231 A43 1.76518 0.00094 0.00140 0.00803 0.00943 1.77461 A44 2.03438 -0.00190 -0.00059 -0.00198 -0.00257 2.03182 A45 1.78946 0.00150 0.00020 0.00341 0.00360 1.79306 A46 2.03228 -0.00044 0.00035 -0.00444 -0.00409 2.02819 A47 1.82282 -0.00049 0.00177 0.00107 0.00282 1.82564 A48 1.98662 0.00069 -0.00262 -0.00402 -0.00665 1.97998 A49 1.86092 0.00153 -0.00181 0.01014 0.00833 1.86925 A50 1.91840 -0.00028 -0.00181 0.00236 0.00055 1.91896 A51 1.77683 0.00038 0.00019 0.00243 0.00262 1.77945 A52 1.75805 0.00488 0.00539 0.02010 0.02551 1.78356 A53 2.04862 -0.00247 -0.00244 -0.00919 -0.01162 2.03700 A54 1.80628 0.00183 -0.00015 -0.00467 -0.00486 1.80142 A55 1.99679 0.00023 0.00009 0.00152 0.00158 1.99837 A56 2.03798 -0.00366 -0.00222 -0.00736 -0.00957 2.02841 A57 1.92959 0.00008 -0.00101 -0.00199 -0.00300 1.92658 A58 1.95086 -0.00134 -0.00480 -0.01391 -0.01871 1.93215 D1 3.12193 -0.00234 -0.00331 0.00312 -0.00020 3.12174 D2 -1.01725 -0.00154 -0.00301 0.00766 0.00467 -1.01258 D3 1.10052 -0.00123 -0.00315 -0.00141 -0.00457 1.09595 D4 -1.09511 -0.00112 -0.00381 0.00138 -0.00243 -1.09754 D5 1.04889 -0.00032 -0.00350 0.00592 0.00243 1.05132 D6 -3.11653 -0.00002 -0.00364 -0.00316 -0.00680 -3.12332 D7 1.03813 -0.00165 -0.00379 0.00044 -0.00336 1.03478 D8 -3.10105 -0.00084 -0.00349 0.00498 0.00151 -3.09954 D9 -0.98328 -0.00054 -0.00363 -0.00410 -0.00773 -0.99100 D10 -2.65316 -0.00536 -0.00278 -0.02375 -0.02652 -2.67969 D11 1.52813 -0.00800 -0.00232 -0.02150 -0.02382 1.50430 D12 -0.56799 -0.00380 -0.00153 -0.01590 -0.01742 -0.58541 D13 1.17416 0.00153 -0.00177 -0.00167 -0.00343 1.17074 D14 -3.00195 0.00709 -0.00118 -0.00306 -0.00423 -3.00618 D15 -0.93431 0.00121 -0.00230 -0.00723 -0.00952 -0.94383 D16 0.90342 -0.00108 0.00668 -0.00877 -0.00209 0.90132 D17 -1.18326 0.00029 0.00562 -0.01889 -0.01327 -1.19653 D18 2.96762 0.00048 0.00475 -0.00992 -0.00517 2.96245 D19 -1.18814 -0.00174 0.00512 -0.01765 -0.01253 -1.20067 D20 3.00837 -0.00038 0.00406 -0.02776 -0.02370 2.98466 D21 0.87606 -0.00018 0.00319 -0.01880 -0.01560 0.86046 D22 2.93257 -0.00102 0.00743 -0.00429 0.00315 2.93572 D23 0.84589 0.00034 0.00637 -0.01441 -0.00803 0.83786 D24 -1.28641 0.00054 0.00550 -0.00544 0.00007 -1.28634 D25 -2.44424 0.00252 0.07456 0.15848 0.23301 -2.21123 D26 -0.37653 0.00163 0.07397 0.16877 0.24273 -0.13380 D27 1.75206 0.00102 0.07264 0.16096 0.23363 1.98569 D28 -0.75676 0.00200 -0.00484 0.01328 0.00844 -0.74831 D29 1.38052 0.00187 -0.00599 0.01304 0.00705 1.38757 D30 -2.84905 0.00243 -0.00619 0.00550 -0.00072 -2.84976 D31 1.37663 0.00026 -0.00390 0.02171 0.01781 1.39444 D32 -2.76928 0.00014 -0.00505 0.02147 0.01642 -2.75286 D33 -0.71566 0.00070 -0.00526 0.01393 0.00865 -0.70701 D34 -2.83763 -0.00004 -0.00274 0.01479 0.01205 -2.82558 D35 -0.70036 -0.00016 -0.00390 0.01455 0.01066 -0.68970 D36 1.35326 0.00039 -0.00410 0.00700 0.00289 1.35615 D37 -0.93340 0.00034 0.00032 0.00092 0.00127 -0.93212 D38 -3.08244 -0.00065 0.00156 -0.00274 -0.00122 -3.08365 D39 1.17638 0.00021 0.00068 -0.00266 -0.00197 1.17441 D40 -1.48420 0.00700 -0.00139 -0.00469 -0.00609 -1.49028 D41 0.74655 0.00035 -0.00103 -0.00842 -0.00946 0.73709 D42 2.73376 0.00207 -0.00123 -0.00437 -0.00561 2.72815 D43 2.73841 0.00538 0.00066 -0.00306 -0.00240 2.73601 D44 -1.31403 -0.00128 0.00103 -0.00679 -0.00577 -1.31980 D45 0.67318 0.00045 0.00083 -0.00274 -0.00192 0.67126 D46 0.59283 0.00481 0.00069 0.00597 0.00666 0.59949 D47 2.82358 -0.00185 0.00106 0.00224 0.00329 2.82687 D48 -1.47240 -0.00013 0.00086 0.00628 0.00714 -1.46525 D49 -2.93665 0.00105 0.02215 0.04276 0.06491 -2.87175 D50 -0.79674 -0.00094 0.02139 0.04653 0.06793 -0.72881 D51 1.33181 0.00087 0.02144 0.04187 0.06330 1.39511 D52 3.05030 -0.00377 0.00740 0.04710 0.05449 3.10479 D53 -1.17515 -0.00093 0.00495 0.03784 0.04281 -1.13234 D54 0.93305 0.00048 0.00624 0.04205 0.04829 0.98134 D55 0.81843 -0.00398 0.00632 0.04709 0.05340 0.87183 D56 2.87617 -0.00115 0.00387 0.03783 0.04172 2.91788 D57 -1.29882 0.00027 0.00516 0.04205 0.04720 -1.25163 D58 -1.14825 -0.00210 0.00738 0.04909 0.05645 -1.09180 D59 0.90948 0.00073 0.00493 0.03983 0.04477 0.95426 D60 3.01768 0.00215 0.00622 0.04404 0.05025 3.06793 D61 -0.96656 -0.00226 0.00449 0.00346 0.00794 -0.95862 D62 1.27090 -0.00291 0.00725 0.00373 0.01098 1.28188 D63 -3.00953 -0.00239 0.00534 -0.00044 0.00488 -3.00465 D64 -2.49897 0.00860 0.02837 0.00399 0.03237 -2.46660 D65 1.72527 0.00370 0.03019 0.01723 0.04741 1.77268 D66 -0.37226 0.00305 0.03035 0.01356 0.04391 -0.32835 D67 2.89052 -0.00272 -0.00174 -0.01146 -0.01318 2.87734 D68 1.03364 -0.00609 -0.00317 -0.01267 -0.01588 1.01776 D69 -1.19868 -0.00369 -0.00302 -0.01336 -0.01637 -1.21504 D70 2.94106 -0.00170 -0.04606 -0.06778 -0.11385 2.82721 D71 0.71950 -0.00067 -0.04724 -0.06709 -0.11433 0.60518 D72 -1.46233 -0.00152 -0.04368 -0.06332 -0.10699 -1.56933 D73 -1.15621 0.00018 0.00772 0.01110 0.01883 -1.13738 D74 1.06672 -0.00180 0.00828 0.01201 0.02028 1.08700 D75 -3.00976 -0.00159 0.00651 0.00455 0.01106 -2.99870 D76 2.81438 -0.00108 -0.00828 -0.01810 -0.02638 2.78800 D77 -1.63339 0.00027 -0.00614 -0.00803 -0.01418 -1.64756 D78 0.60150 -0.00020 -0.00611 -0.01562 -0.02172 0.57978 D79 1.44800 -0.00251 0.00491 0.00658 0.01149 1.45949 D80 -3.01612 0.00331 0.01068 0.02742 0.03810 -2.97802 D81 -0.77977 0.00018 0.00779 0.01542 0.02321 -0.75656 D82 -2.39772 0.00572 0.06536 0.12224 0.18760 -2.21012 D83 2.05208 0.00337 0.06357 0.11486 0.17845 2.23053 D84 -0.15846 0.00406 0.06505 0.12159 0.18661 0.02815 Item Value Threshold Converged? Maximum Force 0.011628 0.002500 NO RMS Force 0.003053 0.001667 NO Maximum Displacement 0.333943 0.010000 NO RMS Displacement 0.062502 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527280 0.000000 3 C 2.471724 1.551913 0.000000 4 C 2.870590 2.571452 1.543403 0.000000 5 C 2.367767 2.931394 2.579141 1.550262 0.000000 6 C 3.032229 3.857890 3.361196 2.577697 1.538473 7 O 1.433200 2.439185 3.763306 4.224597 3.582215 8 O 2.393615 1.407074 2.475820 3.108001 3.500876 9 O 2.965986 2.459601 1.421636 2.385207 3.127645 10 O 3.647985 3.070726 2.345272 1.422106 2.470146 11 O 1.404428 2.406687 2.867214 2.466597 1.417964 12 O 3.445742 4.656554 4.541912 3.789616 2.378890 13 P 4.178024 5.517462 5.551452 5.114323 3.816900 14 O 4.778995 6.265458 6.590368 6.108981 4.642534 15 O 3.928672 5.164471 5.282965 5.261925 4.233553 16 O 5.618237 6.832079 6.580114 5.955883 4.768124 17 P 2.592389 3.891257 5.018727 5.349461 4.383253 18 O 3.850690 4.846024 6.193427 6.697134 5.854865 19 O 2.948395 4.055634 4.954840 5.534185 4.763429 20 O 3.279416 4.761909 5.663396 5.594774 4.308443 21 H 1.095001 2.152461 2.676535 3.151452 2.608319 22 H 2.152006 1.105284 2.163842 3.496288 3.906176 23 H 3.425111 2.170905 1.102647 2.142810 3.480314 24 H 3.760725 3.485149 2.152782 1.101787 2.174010 25 H 3.247964 3.808280 3.476251 2.169080 1.097763 26 H 4.043171 4.668973 3.872189 2.848607 2.158657 27 H 2.896598 3.634375 3.121882 2.833504 2.200229 28 H 3.074625 1.951158 2.400489 2.848668 3.575892 29 H 3.244923 2.577867 1.961029 3.240976 3.950293 30 H 4.105638 3.810943 3.197876 1.966028 2.521793 31 H 4.198629 5.720625 6.256195 5.883920 4.421080 32 H 6.179304 7.384210 7.150405 6.672315 5.559349 33 H 4.272824 5.269515 6.652020 7.019902 6.110032 34 H 3.404669 4.623398 5.291022 5.698220 4.798408 6 7 8 9 10 6 C 0.000000 7 O 4.202351 0.000000 8 O 4.762598 2.817307 0.000000 9 O 3.236734 4.263408 3.705039 0.000000 10 O 3.796867 4.781743 2.952012 3.545058 0.000000 11 O 2.447787 2.279888 2.811261 3.566965 3.083460 12 O 1.438959 4.216479 5.438807 4.482858 4.826806 13 P 2.660231 4.667182 6.464209 5.180343 6.276089 14 O 3.855601 4.851143 6.987202 6.446826 7.075682 15 O 3.118275 4.363454 6.300914 4.656186 6.543891 16 O 3.380936 6.254546 7.810038 6.065101 7.133416 17 P 4.520794 1.630888 4.441366 5.183591 6.103731 18 O 6.125958 2.527361 5.134125 6.437174 7.289867 19 O 4.528726 2.520228 4.997716 4.687526 6.541892 20 O 4.278766 2.659008 5.236949 5.849565 6.339232 21 H 2.681373 2.061637 3.333012 2.600583 4.237544 22 H 4.596776 2.706772 2.073632 2.610713 4.053441 23 H 4.355669 4.583649 2.658637 2.079384 2.386990 24 H 2.639239 5.169067 4.143964 2.460373 2.078252 25 H 2.130378 4.265108 4.069796 4.147143 2.577737 26 H 1.095960 5.267254 5.520074 3.677345 3.978908 27 H 1.091145 4.092765 4.783814 2.586896 4.213075 28 H 4.935795 3.714681 0.969142 3.777973 2.332215 29 H 4.053807 4.340972 3.850991 0.970540 4.265707 30 H 3.848873 5.164967 3.597888 4.306120 0.969358 31 H 3.929986 4.051122 6.338208 6.256875 6.760168 32 H 4.122804 6.754378 8.447811 6.483227 7.916763 33 H 6.511157 2.890001 5.331141 7.053316 7.467895 34 H 4.259496 3.229889 5.654820 4.860138 6.821623 11 12 13 14 15 11 O 0.000000 12 O 2.712143 0.000000 13 P 3.873018 1.615501 0.000000 14 O 4.345669 2.496496 1.604228 0.000000 15 O 4.139663 2.642514 1.492554 2.629839 0.000000 16 O 5.182899 2.536896 1.632047 2.560698 2.613348 17 P 3.189588 4.087546 3.994586 3.863035 3.611058 18 O 4.550200 5.681278 5.497925 5.131188 5.027882 19 O 3.888853 4.308994 3.852419 4.164142 2.893962 20 O 3.257021 3.411152 3.252551 2.650097 3.390687 21 H 2.066596 3.125856 3.550139 4.396858 3.029090 22 H 3.345665 5.376032 5.994487 6.775295 5.374947 23 H 3.796969 5.584233 6.640886 7.680153 6.361461 24 H 3.375200 4.008652 5.280052 6.452888 5.443276 25 H 1.986713 2.595982 4.192125 4.795343 4.916802 26 H 3.364636 2.074239 3.237312 4.481920 3.835680 27 H 2.840752 2.096209 2.718229 4.116553 2.622279 28 H 3.224559 5.761814 6.935761 7.544371 6.864177 29 H 4.141487 5.188513 5.699058 6.928338 4.952321 30 H 3.225550 4.713869 6.265909 6.949912 6.749341 31 H 3.833794 2.665103 2.127048 1.002497 2.839326 32 H 5.916276 3.381087 2.169441 3.014700 2.676567 33 H 4.742583 5.967448 5.901546 5.326712 5.648150 34 H 4.123076 3.888660 3.124712 3.513563 2.047262 16 17 18 19 20 16 O 0.000000 17 P 5.623069 0.000000 18 O 7.103616 1.622246 0.000000 19 O 5.368393 1.607634 2.531491 0.000000 20 O 4.808108 1.491315 2.619558 2.631911 0.000000 21 H 4.949903 2.618108 4.020223 2.394087 3.292018 22 H 7.338607 4.020574 4.756596 3.882456 5.145462 23 H 7.616436 5.959241 7.004725 5.908238 6.675100 24 H 5.845882 6.155410 7.579201 6.153960 6.326292 25 H 4.971838 5.006633 6.434645 5.603423 4.672352 26 H 3.444312 5.609326 7.217566 5.571874 5.282665 27 H 3.512215 4.353126 5.929813 3.993978 4.384975 28 H 8.163386 5.317389 6.083957 5.838334 6.000511 29 H 6.661221 5.244299 6.331460 4.573056 6.116740 30 H 7.026570 6.378922 7.600446 6.959460 6.399150 31 H 3.427279 3.006508 4.216380 3.589541 1.680328 32 H 0.977119 5.984012 7.386900 5.515999 5.253441 33 H 7.493878 2.165851 0.977177 3.398045 2.744889 34 H 4.552190 2.161778 3.246306 0.984641 2.647821 21 22 23 24 25 21 H 0.000000 22 H 2.449319 0.000000 23 H 3.722801 2.570430 0.000000 24 H 3.789692 4.265986 2.566955 0.000000 25 H 3.613838 4.852395 4.222903 2.655701 0.000000 26 H 3.708590 5.428646 4.724173 2.506511 2.406864 27 H 2.206100 4.143650 4.147375 2.836347 3.064316 28 H 3.948048 2.671580 2.263435 3.813568 4.023169 29 H 2.833431 2.301923 2.377265 3.398263 5.000663 30 H 4.715294 4.858198 3.348295 2.464306 2.202669 31 H 3.964050 6.214807 7.331363 6.388854 4.616933 32 H 5.397131 7.774822 8.187400 6.528231 5.862295 33 H 4.617898 5.312682 7.436106 7.956841 6.545811 34 H 2.657195 4.554190 6.309835 6.187429 5.599800 26 27 28 29 30 26 H 0.000000 27 H 1.782112 0.000000 28 H 5.533445 5.039460 0.000000 29 H 4.574318 3.284015 4.027283 0.000000 30 H 3.912257 4.487312 3.035526 5.096091 0.000000 31 H 4.729487 4.178780 6.965000 6.679975 6.675096 32 H 4.206203 4.040064 8.845882 6.983792 7.877648 33 H 7.585220 6.463986 6.253791 7.022451 7.686941 34 H 5.235044 3.705188 6.429447 4.847989 7.170935 31 32 33 34 31 H 0.000000 32 H 3.898124 0.000000 33 H 4.351889 7.848244 0.000000 34 H 3.126774 4.611551 4.033270 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.115593 0.762024 0.092538 2 6 0 2.578035 0.807580 0.530456 3 6 0 2.980972 -0.645252 0.898361 4 6 0 2.638859 -1.650718 -0.221501 5 6 0 1.240284 -1.408659 -0.844963 6 6 0 0.104091 -2.092190 -0.064739 7 8 0 0.641428 2.071775 -0.244781 8 8 0 3.355074 1.360395 -0.504176 9 8 0 2.316695 -1.089310 2.074201 10 8 0 3.687420 -1.496352 -1.169696 11 8 0 0.976280 -0.031812 -1.057607 12 8 0 -1.114448 -1.729739 -0.738826 13 15 0 -2.459632 -1.399838 0.092731 14 8 0 -3.330396 -0.609647 -0.998560 15 8 0 -2.276783 -0.719362 1.408496 16 8 0 -3.176630 -2.861130 0.211544 17 15 0 -0.964256 2.300545 -0.073788 18 8 0 -1.080317 3.917902 -0.122467 19 8 0 -1.191611 1.962448 1.481360 20 8 0 -1.849503 1.587695 -1.039294 21 1 0 0.505268 0.371849 0.913693 22 1 0 2.652923 1.422285 1.445979 23 1 0 4.073887 -0.680870 1.040135 24 1 0 2.665863 -2.662124 0.214691 25 1 0 1.226003 -1.833303 -1.857168 26 1 0 0.236593 -3.178506 -0.123821 27 1 0 0.078360 -1.791414 0.983817 28 1 0 4.083825 0.755332 -0.709254 29 1 0 2.473330 -0.443774 2.781799 30 1 0 3.422346 -1.908284 -2.006178 31 1 0 -2.844899 0.243667 -1.201407 32 1 0 -3.817987 -2.858825 0.948713 33 1 0 -1.105003 4.229674 -1.048244 34 1 0 -1.896871 1.284079 1.590636 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3665824 0.2617845 0.1829094 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2335.6355393219 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.58710268 A.U. after 12 cycles Convg = 0.7027D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013780411 RMS 0.003321961 Step number 15 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00158 0.00579 0.00593 0.01074 0.01320 Eigenvalues --- 0.01335 0.01686 0.02523 0.02908 0.03492 Eigenvalues --- 0.03907 0.04147 0.04588 0.04639 0.04819 Eigenvalues --- 0.04900 0.05277 0.05505 0.05526 0.05583 Eigenvalues --- 0.05669 0.05928 0.06191 0.06219 0.06563 Eigenvalues --- 0.06862 0.07027 0.07292 0.07349 0.08841 Eigenvalues --- 0.10087 0.10520 0.11363 0.11795 0.12996 Eigenvalues --- 0.13405 0.14134 0.14499 0.14539 0.14682 Eigenvalues --- 0.15572 0.15964 0.15999 0.16008 0.16053 Eigenvalues --- 0.16059 0.16190 0.16580 0.16702 0.17256 Eigenvalues --- 0.18410 0.18875 0.20576 0.21025 0.21655 Eigenvalues --- 0.21834 0.22321 0.24241 0.25397 0.26126 Eigenvalues --- 0.26465 0.27096 0.27408 0.28375 0.34079 Eigenvalues --- 0.34277 0.34334 0.34383 0.34399 0.34408 Eigenvalues --- 0.34757 0.35229 0.38164 0.41306 0.41459 Eigenvalues --- 0.41774 0.47836 0.51218 0.51368 0.51621 Eigenvalues --- 0.55450 0.57216 0.74981 0.76969 0.77269 Eigenvalues --- 0.81153 0.86863 0.91529 0.93442 0.99045 Eigenvalues --- 0.99567 1.00267 1.01869 1.10509 1.47306 Eigenvalues --- 2.781111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 4.04194 -3.81979 0.77785 Cosine: 0.980 > 0.840 Length: 1.008 GDIIS step was calculated using 3 of the last 15 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.217 Iteration 1 RMS(Cart)= 0.06303363 RMS(Int)= 0.02318553 Iteration 2 RMS(Cart)= 0.02319934 RMS(Int)= 0.00186980 Iteration 3 RMS(Cart)= 0.00187355 RMS(Int)= 0.00004105 Iteration 4 RMS(Cart)= 0.00000830 RMS(Int)= 0.00004077 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004077 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88614 0.00025 0.00222 0.00183 0.00405 2.89019 R2 2.70836 -0.00586 0.00091 0.00201 0.00292 2.71128 R3 2.65399 0.00159 0.00044 0.00332 0.00379 2.65777 R4 2.06925 0.00054 -0.00017 0.00006 -0.00012 2.06914 R5 2.93269 -0.00301 0.00010 -0.00275 -0.00268 2.93001 R6 2.65899 0.00071 0.00062 0.00053 0.00115 2.66013 R7 2.08868 -0.00101 -0.00110 -0.00215 -0.00325 2.08544 R8 2.91661 -0.00432 0.00198 -0.00091 0.00105 2.91766 R9 2.68650 0.00033 -0.00093 -0.00114 -0.00207 2.68443 R10 2.08370 -0.00072 -0.00029 -0.00078 -0.00107 2.08263 R11 2.92957 -0.00229 0.00168 0.00005 0.00173 2.93130 R12 2.68739 0.00350 0.00147 0.00354 0.00501 2.69240 R13 2.08208 -0.00045 -0.00062 -0.00086 -0.00148 2.08060 R14 2.90729 0.00178 -0.00434 -0.00406 -0.00840 2.89889 R15 2.67956 0.00222 -0.00143 0.00144 0.00005 2.67961 R16 2.07447 -0.00001 0.00042 0.00034 0.00076 2.07523 R17 2.71924 -0.00067 0.00308 0.00497 0.00805 2.72729 R18 2.07106 -0.00007 0.00025 0.00020 0.00046 2.07152 R19 2.06197 0.00061 -0.00155 -0.00177 -0.00332 2.05864 R20 3.08193 -0.00832 0.00350 0.00822 0.01172 3.09365 R21 1.83141 0.00058 0.00039 0.00121 0.00160 1.83301 R22 1.83405 -0.00029 0.00032 0.00000 0.00032 1.83437 R23 1.83182 -0.00004 0.00024 0.00038 0.00062 1.83244 R24 3.05286 -0.00596 0.00391 0.00638 0.01028 3.06314 R25 3.03155 -0.01378 -0.00046 0.00154 0.00108 3.03263 R26 2.82052 0.00225 0.00172 0.00255 0.00427 2.82479 R27 3.08412 -0.01247 0.00320 0.00679 0.00999 3.09411 R28 1.89444 -0.00442 0.00333 0.00584 0.00917 1.90361 R29 1.84649 -0.00491 0.00015 0.00167 0.00182 1.84831 R30 3.06560 -0.01284 0.00146 0.00487 0.00633 3.07193 R31 3.03799 -0.00778 -0.00020 0.00248 0.00228 3.04027 R32 2.81818 -0.00550 0.00086 0.00151 0.00236 2.82054 R33 1.84660 -0.00457 -0.00019 0.00119 0.00100 1.84759 R34 1.86070 0.00192 0.00387 0.00863 0.01250 1.87320 A1 1.93588 -0.00215 -0.00001 0.00115 0.00118 1.93706 A2 1.92480 0.00130 -0.00110 -0.00300 -0.00419 1.92062 A3 1.90638 0.00088 0.00478 0.00402 0.00879 1.91517 A4 1.86605 0.00293 -0.00053 0.00044 -0.00006 1.86599 A5 1.89413 -0.00116 -0.00099 -0.00213 -0.00315 1.89097 A6 1.93632 -0.00187 -0.00231 -0.00057 -0.00284 1.93348 A7 1.86363 -0.00101 0.00377 -0.00278 0.00082 1.86445 A8 1.90676 0.00106 0.00362 0.00850 0.01219 1.91895 A9 1.89544 0.00091 0.00112 0.00381 0.00500 1.90044 A10 1.98093 0.00035 -0.00123 -0.00454 -0.00578 1.97515 A11 1.88251 -0.00080 0.00037 0.00315 0.00350 1.88600 A12 1.93173 -0.00050 -0.00715 -0.00768 -0.01489 1.91684 A13 1.96092 0.00276 -0.00287 -0.01382 -0.01686 1.94407 A14 1.94676 -0.00093 0.00321 0.00472 0.00799 1.95475 A15 1.89449 -0.00046 -0.00040 0.00025 -0.00014 1.89434 A16 1.86823 -0.00273 0.00507 0.00386 0.00901 1.87724 A17 1.86707 -0.00012 0.00032 0.00093 0.00125 1.86832 A18 1.92485 0.00156 -0.00558 0.00410 -0.00152 1.92333 A19 1.97149 -0.00147 0.00353 -0.00217 0.00117 1.97266 A20 1.82310 0.00211 -0.00302 -0.00592 -0.00887 1.81423 A21 1.88109 -0.00161 0.00389 0.00651 0.01039 1.89148 A22 1.96069 -0.00024 -0.00060 -0.00225 -0.00285 1.95784 A23 1.90145 0.00068 0.00047 0.00264 0.00310 1.90455 A24 1.92361 0.00051 -0.00432 0.00133 -0.00297 1.92063 A25 1.97461 -0.00369 0.00260 0.00225 0.00488 1.97949 A26 1.96047 0.00237 0.00097 -0.00206 -0.00117 1.95931 A27 1.89880 -0.00097 0.00065 0.00125 0.00193 1.90073 A28 1.94976 -0.00127 -0.00381 -0.00046 -0.00422 1.94554 A29 1.86100 0.00422 -0.00176 -0.00290 -0.00469 1.85631 A30 1.80792 -0.00020 0.00121 0.00187 0.00307 1.81099 A31 1.85033 0.00704 -0.00239 -0.00016 -0.00258 1.84775 A32 1.90049 0.00417 -0.00552 0.00051 -0.00503 1.89546 A33 1.96307 -0.00553 0.00645 0.00348 0.00993 1.97300 A34 1.90371 -0.00378 -0.00238 -0.00265 -0.00508 1.89862 A35 1.93989 -0.00146 0.00145 -0.00156 -0.00012 1.93977 A36 1.90486 -0.00022 0.00194 0.00022 0.00219 1.90704 A37 2.01445 -0.00164 -0.00433 -0.01004 -0.01437 2.00008 A38 1.90241 -0.00103 -0.00094 -0.00374 -0.00468 1.89773 A39 1.89637 -0.00060 0.00034 -0.00072 -0.00038 1.89599 A40 1.90456 0.00020 0.00146 0.00289 0.00436 1.90892 A41 1.99058 -0.00523 0.00111 0.00547 0.00653 1.99712 A42 2.11231 0.00087 -0.00531 -0.00305 -0.00836 2.10394 A43 1.77461 0.00370 0.00554 0.00381 0.00933 1.78393 A44 2.03182 -0.00377 -0.00143 -0.00416 -0.00558 2.02624 A45 1.79306 0.00059 0.00213 0.00368 0.00579 1.79886 A46 2.02819 0.00127 -0.00244 -0.00055 -0.00299 2.02521 A47 1.82564 -0.00406 0.00091 0.00021 0.00108 1.82672 A48 1.97998 0.00218 -0.00335 -0.00181 -0.00517 1.97481 A49 1.86925 0.00177 0.00683 0.00467 0.01150 1.88075 A50 1.91896 -0.00096 0.00084 -0.00245 -0.00161 1.91735 A51 1.77945 -0.00057 0.00126 -0.00171 -0.00044 1.77901 A52 1.78356 0.00482 0.01481 0.01796 0.03281 1.81637 A53 2.03700 -0.00317 -0.00638 -0.00974 -0.01610 2.02090 A54 1.80142 0.00229 -0.00306 -0.00576 -0.00889 1.79253 A55 1.99837 -0.00070 0.00090 0.00331 0.00412 2.00249 A56 2.02841 -0.00163 -0.00550 -0.00259 -0.00806 2.02034 A57 1.92658 0.00023 -0.00134 -0.00387 -0.00521 1.92137 A58 1.93215 0.00090 -0.00946 -0.00578 -0.01525 1.91691 D1 3.12174 -0.00352 0.00119 -0.01040 -0.00921 3.11253 D2 -1.01258 -0.00310 0.00410 -0.01260 -0.00850 -1.02109 D3 1.09595 -0.00252 -0.00175 -0.01454 -0.01626 1.07970 D4 -1.09754 -0.00041 -0.00017 -0.01103 -0.01119 -1.10873 D5 1.05132 0.00002 0.00273 -0.01323 -0.01048 1.04084 D6 -3.12332 0.00059 -0.00311 -0.01517 -0.01824 -3.14156 D7 1.03478 -0.00132 -0.00061 -0.01103 -0.01168 1.02309 D8 -3.09954 -0.00090 0.00229 -0.01324 -0.01098 -3.11052 D9 -0.99100 -0.00032 -0.00356 -0.01517 -0.01873 -1.00973 D10 -2.67969 -0.00575 -0.01813 -0.00814 -0.02629 -2.70598 D11 1.50430 -0.00791 -0.01646 -0.00543 -0.02185 1.48245 D12 -0.58541 -0.00671 -0.01288 -0.00385 -0.01675 -0.60216 D13 1.17074 0.00033 -0.00182 -0.01464 -0.01653 1.15421 D14 -3.00618 0.00026 -0.00279 -0.01470 -0.01752 -3.02370 D15 -0.94383 -0.00041 -0.00557 -0.01732 -0.02290 -0.96674 D16 0.90132 -0.00114 -0.00321 0.03502 0.03174 0.93306 D17 -1.19653 0.00111 -0.01000 0.03634 0.02634 -1.17019 D18 2.96245 0.00007 -0.00481 0.02804 0.02321 2.98567 D19 -1.20067 -0.00198 -0.00953 0.02905 0.01949 -1.18118 D20 2.98466 0.00027 -0.01632 0.03038 0.01410 2.99876 D21 0.86046 -0.00077 -0.01113 0.02208 0.01097 0.87143 D22 2.93572 -0.00099 0.00018 0.03960 0.03974 2.97546 D23 0.83786 0.00126 -0.00660 0.04093 0.03434 0.87221 D24 -1.28634 0.00022 -0.00141 0.03263 0.03122 -1.25512 D25 -2.21123 0.00306 0.12948 0.23711 0.36664 -1.84460 D26 -0.13380 0.00274 0.13594 0.23656 0.37237 0.23857 D27 1.98569 0.00157 0.13019 0.23176 0.36205 2.34775 D28 -0.74831 0.00031 0.00614 -0.03659 -0.03037 -0.77869 D29 1.38757 0.00058 0.00543 -0.04454 -0.03905 1.34852 D30 -2.84976 0.00147 0.00077 -0.04297 -0.04216 -2.89193 D31 1.39444 -0.00099 0.01182 -0.03673 -0.02490 1.36954 D32 -2.75286 -0.00073 0.01111 -0.04468 -0.03358 -2.78644 D33 -0.70701 0.00016 0.00646 -0.04311 -0.03669 -0.74370 D34 -2.82558 -0.00063 0.00809 -0.02951 -0.02139 -2.84697 D35 -0.68970 -0.00037 0.00738 -0.03746 -0.03006 -0.71976 D36 1.35615 0.00052 0.00273 -0.03589 -0.03318 1.32298 D37 -0.93212 0.00030 0.00017 -0.00994 -0.00980 -0.94192 D38 -3.08365 -0.00071 -0.00164 0.00170 0.00008 -3.08357 D39 1.17441 0.00015 -0.00198 -0.00371 -0.00569 1.16872 D40 -1.49028 0.00494 -0.00260 0.01515 0.01255 -1.47773 D41 0.73709 0.00210 -0.00482 0.01467 0.00987 0.74696 D42 2.72815 0.00259 -0.00243 0.01655 0.01411 2.74227 D43 2.73601 0.00341 -0.00074 0.02581 0.02510 2.76110 D44 -1.31980 0.00057 -0.00296 0.02533 0.02241 -1.29739 D45 0.67126 0.00106 -0.00056 0.02722 0.02666 0.69792 D46 0.59949 0.00244 0.00483 0.02377 0.02859 0.62809 D47 2.82687 -0.00040 0.00260 0.02329 0.02591 2.85277 D48 -1.46525 0.00009 0.00500 0.02517 0.03015 -1.43510 D49 -2.87175 0.00031 0.03473 0.05770 0.09248 -2.77926 D50 -0.72881 -0.00025 0.03672 0.04989 0.08656 -0.64225 D51 1.39511 0.00082 0.03383 0.05266 0.08648 1.48160 D52 3.10479 0.00009 0.03191 0.02688 0.05874 -3.11965 D53 -1.13234 0.00150 0.02504 0.02395 0.04898 -1.08336 D54 0.98134 0.00051 0.02790 0.02684 0.05471 1.03604 D55 0.87183 0.00101 0.03164 0.02820 0.05986 0.93169 D56 2.91788 0.00242 0.02477 0.02527 0.05010 2.96798 D57 -1.25163 0.00142 0.02763 0.02817 0.05583 -1.19580 D58 -1.09180 -0.00048 0.03307 0.02782 0.06087 -1.03093 D59 0.95426 0.00093 0.02620 0.02490 0.05111 1.00536 D60 3.06793 -0.00007 0.02906 0.02779 0.05684 3.12477 D61 -0.95862 -0.00164 0.00324 0.01121 0.01448 -0.94414 D62 1.28188 -0.00576 0.00440 0.01219 0.01663 1.29851 D63 -3.00465 -0.00152 0.00130 0.00963 0.01096 -2.99369 D64 -2.46660 0.00916 0.01155 0.04563 0.05720 -2.40940 D65 1.77268 0.00240 0.02052 0.04644 0.06695 1.83963 D66 -0.32835 0.00605 0.01874 0.04887 0.06761 -0.26074 D67 2.87734 -0.00468 -0.00826 -0.01214 -0.02039 2.85695 D68 1.01776 -0.00832 -0.00953 -0.01065 -0.02028 0.99749 D69 -1.21504 -0.00797 -0.01011 -0.01527 -0.02530 -1.24034 D70 2.82721 0.00621 -0.05756 -0.06709 -0.12469 2.70253 D71 0.60518 0.00408 -0.05785 -0.06671 -0.12455 0.48062 D72 -1.56933 0.00318 -0.05431 -0.06463 -0.11891 -1.68824 D73 -1.13738 -0.00072 0.00857 0.01997 0.02855 -1.10883 D74 1.08700 -0.00187 0.00950 0.01724 0.02674 1.11374 D75 -2.99870 -0.00140 0.00418 0.01468 0.01885 -2.97985 D76 2.78800 -0.00216 -0.01406 -0.01942 -0.03349 2.75450 D77 -1.64756 0.00077 -0.00710 -0.01402 -0.02112 -1.66868 D78 0.57978 0.00080 -0.01177 -0.01575 -0.02752 0.55226 D79 1.45949 -0.00329 0.00555 0.01067 0.01622 1.47571 D80 -2.97802 0.00233 0.02085 0.02765 0.04850 -2.92952 D81 -0.75656 0.00154 0.01209 0.02214 0.03424 -0.72232 D82 -2.21012 0.00464 0.09954 0.13865 0.23815 -1.97197 D83 2.23053 0.00312 0.09457 0.13669 0.23134 2.46188 D84 0.02815 0.00329 0.09947 0.13862 0.23805 0.26620 Item Value Threshold Converged? Maximum Force 0.013780 0.002500 NO RMS Force 0.003322 0.001667 NO Maximum Displacement 0.471172 0.010000 NO RMS Displacement 0.077022 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529424 0.000000 3 C 2.473046 1.550493 0.000000 4 C 2.870205 2.556124 1.543957 0.000000 5 C 2.374475 2.926639 2.581364 1.551175 0.000000 6 C 3.041985 3.858992 3.357459 2.578894 1.534025 7 O 1.434746 2.443225 3.765885 4.222110 3.588889 8 O 2.406177 1.407681 2.470417 3.072935 3.486021 9 O 2.958250 2.464158 1.420539 2.392702 3.122764 10 O 3.621843 3.021970 2.339697 1.424757 2.470723 11 O 1.406432 2.406581 2.872766 2.466429 1.417990 12 O 3.511416 4.703755 4.568102 3.792345 2.376300 13 P 4.189217 5.534997 5.564786 5.114392 3.795683 14 O 4.721717 6.212072 6.548444 6.063343 4.585105 15 O 3.924379 5.174579 5.273455 5.237774 4.188719 16 O 5.673469 6.905192 6.667732 6.038481 4.817128 17 P 2.587235 3.899395 5.016697 5.339445 4.373102 18 O 3.849767 4.859393 6.195623 6.695847 5.857680 19 O 2.970076 4.113531 4.985845 5.546445 4.756441 20 O 3.268861 4.752825 5.652862 5.572335 4.285733 21 H 1.094939 2.160732 2.680366 3.163780 2.623715 22 H 2.156320 1.103566 2.163978 3.488979 3.911069 23 H 3.427764 2.169138 1.102082 2.143832 3.485178 24 H 3.775928 3.483330 2.160482 1.101005 2.176538 25 H 3.254350 3.802077 3.481832 2.171609 1.098164 26 H 4.040418 4.642976 3.831839 2.823300 2.151212 27 H 2.887851 3.644805 3.143239 2.866560 2.201893 28 H 2.940548 1.949215 2.399203 2.652624 3.308550 29 H 3.237840 2.588438 1.959930 3.246660 3.947589 30 H 4.027673 3.719924 3.183387 1.971498 2.496719 31 H 4.105193 5.626711 6.170178 5.788155 4.319679 32 H 6.211944 7.439565 7.219859 6.739396 5.590538 33 H 4.281924 5.289150 6.665787 7.030248 6.125784 34 H 3.257542 4.508174 5.123176 5.500744 4.586993 6 7 8 9 10 6 C 0.000000 7 O 4.216678 0.000000 8 O 4.753887 2.839243 0.000000 9 O 3.226536 4.258871 3.706048 0.000000 10 O 3.801786 4.744899 2.865799 3.552671 0.000000 11 O 2.440566 2.282688 2.817379 3.557560 3.069910 12 O 1.443217 4.295713 5.470331 4.507031 4.819674 13 P 2.662385 4.681046 6.466105 5.202483 6.260155 14 O 3.845947 4.786035 6.915885 6.420321 7.002908 15 O 3.075694 4.375879 6.305737 4.648118 6.508570 16 O 3.460758 6.291437 7.860678 6.166607 7.203957 17 P 4.518798 1.637088 4.466303 5.172145 6.065380 18 O 6.129092 2.534333 5.179833 6.422325 7.261001 19 O 4.512331 2.559112 5.071298 4.703749 6.536090 20 O 4.282946 2.652153 5.225572 5.841921 6.282272 21 H 2.704090 2.060646 3.346734 2.594113 4.228812 22 H 4.617369 2.706987 2.062332 2.633902 4.002852 23 H 4.350185 4.587566 2.655408 2.076922 2.391055 24 H 2.655538 5.181944 4.109815 2.494667 2.077846 25 H 2.123234 4.270214 4.050414 4.145256 2.587746 26 H 1.096202 5.276133 5.485371 3.626635 3.975363 27 H 1.089386 4.079198 4.786502 2.606601 4.242579 28 H 4.706250 3.605092 0.969988 3.793262 2.068208 29 H 4.047370 4.337359 3.862335 0.970709 4.266442 30 H 3.851253 5.060417 3.450445 4.316692 0.969686 31 H 3.886140 3.958947 6.225802 6.191667 6.628641 32 H 4.178930 6.769173 8.483934 6.566826 7.973988 33 H 6.526009 2.901454 5.383150 7.049194 7.449886 34 H 4.041173 3.168248 5.563474 4.683136 6.616192 11 12 13 14 15 11 O 0.000000 12 O 2.733904 0.000000 13 P 3.837675 1.620943 0.000000 14 O 4.253405 2.510641 1.604799 0.000000 15 O 4.090423 2.644522 1.494816 2.629780 0.000000 16 O 5.198565 2.551157 1.637334 2.566420 2.615268 17 P 3.170194 4.156401 3.991435 3.786161 3.614561 18 O 4.550049 5.756015 5.493267 5.055632 5.029140 19 O 3.876532 4.352915 3.828014 4.073517 2.874371 20 O 3.216757 3.478229 3.256467 2.579733 3.412930 21 H 2.066310 3.212226 3.586965 4.369796 3.038777 22 H 3.347500 5.451682 6.047584 6.750477 5.427538 23 H 3.809164 5.604668 6.652744 7.636694 6.351572 24 H 3.379217 4.012058 5.306868 6.442025 5.445551 25 H 1.989359 2.557733 4.146749 4.721196 4.857275 26 H 3.360734 2.074448 3.264954 4.521665 3.798875 27 H 2.815158 2.098499 2.704727 4.075335 2.553303 28 H 2.971181 5.521695 6.703751 7.216250 6.690638 29 H 4.134454 5.226026 5.731961 6.907194 4.960787 30 H 3.151652 4.673936 6.217472 6.834148 6.683550 31 H 3.698447 2.675837 2.139231 1.007348 2.860524 32 H 5.912314 3.389191 2.173802 3.029874 2.668652 33 H 4.756148 6.045927 5.892022 5.240995 5.646052 34 H 3.929685 3.762961 2.993623 3.401233 1.924956 16 17 18 19 20 16 O 0.000000 17 P 5.618124 0.000000 18 O 7.085619 1.625596 0.000000 19 O 5.340643 1.608841 2.526112 0.000000 20 O 4.798800 1.492565 2.626919 2.627380 0.000000 21 H 5.030172 2.607933 4.002549 2.398809 3.298533 22 H 7.445247 4.041171 4.768549 3.975060 5.155777 23 H 7.705514 5.960147 7.011440 5.945703 6.664436 24 H 5.964913 6.164178 7.593042 6.186548 6.325373 25 H 4.992132 4.991935 6.438206 5.587079 4.636401 26 H 3.570526 5.611581 7.224157 5.550366 5.304316 27 H 3.587302 4.311285 5.887874 3.942664 4.352602 28 H 7.982249 5.187091 6.021443 5.806420 5.765182 29 H 6.766579 5.237976 6.316991 4.603364 6.116622 30 H 7.079183 6.274025 7.500108 6.896154 6.272951 31 H 3.441175 2.928564 4.155451 3.517468 1.604806 32 H 0.978084 5.956690 7.341450 5.460261 5.232139 33 H 7.468120 2.165678 0.977704 3.388824 2.738581 34 H 4.426199 2.157078 3.314580 0.991257 2.642966 21 22 23 24 25 21 H 0.000000 22 H 2.469461 0.000000 23 H 3.724203 2.557923 0.000000 24 H 3.826268 4.280135 2.562037 0.000000 25 H 3.627996 4.852621 4.233612 2.647887 0.000000 26 H 3.715670 5.418614 4.677979 2.482430 2.413676 27 H 2.204124 4.176775 4.170229 2.907971 3.062564 28 H 3.846334 2.764328 2.388452 3.646083 3.709240 29 H 2.823706 2.333394 2.372429 3.429071 5.000344 30 H 4.670907 4.770217 3.353489 2.499701 2.187057 31 H 3.908291 6.152142 7.242162 6.326944 4.498844 32 H 5.451520 7.865627 8.259525 6.636847 5.870339 33 H 4.611133 5.324360 7.455577 7.979227 6.563071 34 H 2.483164 4.501713 6.151685 6.007587 5.386515 26 27 28 29 30 26 H 0.000000 27 H 1.782262 0.000000 28 H 5.280310 4.885928 0.000000 29 H 4.527201 3.300122 4.116258 0.000000 30 H 3.941854 4.510991 2.656829 5.094462 0.000000 31 H 4.727177 4.106295 6.595535 6.624009 6.488902 32 H 4.305785 4.089524 8.670825 7.071592 7.919962 33 H 7.608500 6.432382 6.176048 7.017442 7.591283 34 H 5.017196 3.447080 6.190602 4.707529 6.917259 31 32 33 34 31 H 0.000000 32 H 3.922862 0.000000 33 H 4.278308 7.795142 0.000000 34 H 3.053300 4.488841 4.085358 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.126477 0.765591 0.107371 2 6 0 2.601418 0.795134 0.510873 3 6 0 2.987681 -0.653528 0.906106 4 6 0 2.633456 -1.656016 -0.213423 5 6 0 1.223318 -1.420215 -0.815129 6 6 0 0.099742 -2.095135 -0.018075 7 8 0 0.662721 2.077835 -0.241111 8 8 0 3.378212 1.306725 -0.545740 9 8 0 2.322875 -1.077990 2.087544 10 8 0 3.666775 -1.473697 -1.177241 11 8 0 0.953807 -0.044630 -1.029194 12 8 0 -1.120938 -1.799493 -0.728999 13 15 0 -2.465677 -1.389659 0.077951 14 8 0 -3.271147 -0.535599 -1.016206 15 8 0 -2.261625 -0.730976 1.404214 16 8 0 -3.281450 -2.805540 0.181198 17 15 0 -0.949608 2.299888 -0.064635 18 8 0 -1.070404 3.920783 -0.090569 19 8 0 -1.225864 1.949194 1.481025 20 8 0 -1.814618 1.593266 -1.054683 21 1 0 0.522037 0.397008 0.942650 22 1 0 2.715016 1.434944 1.402835 23 1 0 4.079801 -0.698965 1.046797 24 1 0 2.681963 -2.673708 0.203903 25 1 0 1.189997 -1.853020 -1.823857 26 1 0 0.263044 -3.179007 -0.032670 27 1 0 0.045289 -1.753722 1.014996 28 1 0 3.859036 0.574265 -0.961897 29 1 0 2.492355 -0.428805 2.789050 30 1 0 3.366028 -1.804444 -2.037734 31 1 0 -2.724605 0.283100 -1.230154 32 1 0 -3.914808 -2.770514 0.925698 33 1 0 -1.111415 4.239710 -1.013883 34 1 0 -1.773772 1.125707 1.546277 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3683586 0.2613808 0.1832421 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2337.5269275158 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.59205607 A.U. after 12 cycles Convg = 0.8424D-08 -V/T = 2.0071 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.021993388 RMS 0.005272867 Step number 16 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.34D-01 RLast= 8.49D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00246 0.00585 0.00645 0.01073 0.01323 Eigenvalues --- 0.01338 0.01688 0.02817 0.02908 0.03482 Eigenvalues --- 0.03913 0.04138 0.04591 0.04678 0.04812 Eigenvalues --- 0.04954 0.05279 0.05508 0.05538 0.05572 Eigenvalues --- 0.05656 0.05936 0.06176 0.06250 0.06591 Eigenvalues --- 0.06889 0.06988 0.07289 0.07380 0.08855 Eigenvalues --- 0.10072 0.10524 0.11368 0.11789 0.13002 Eigenvalues --- 0.13441 0.14124 0.14558 0.14661 0.14792 Eigenvalues --- 0.15599 0.15963 0.16003 0.16012 0.16044 Eigenvalues --- 0.16097 0.16305 0.16503 0.16816 0.17218 Eigenvalues --- 0.18396 0.18905 0.20573 0.21079 0.21650 Eigenvalues --- 0.21924 0.22407 0.24167 0.25386 0.26147 Eigenvalues --- 0.26444 0.27096 0.28205 0.28919 0.34084 Eigenvalues --- 0.34277 0.34334 0.34385 0.34399 0.34406 Eigenvalues --- 0.34757 0.35317 0.38188 0.41309 0.41509 Eigenvalues --- 0.41791 0.47800 0.51299 0.51374 0.51621 Eigenvalues --- 0.55412 0.57218 0.74984 0.76944 0.77261 Eigenvalues --- 0.81154 0.87514 0.91695 0.93314 0.99010 Eigenvalues --- 0.99566 1.00266 1.01844 1.10584 1.39987 Eigenvalues --- 3.122921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.12101 -1.98598 0.86497 Cosine: 0.942 > 0.840 Length: 1.006 GDIIS step was calculated using 3 of the last 16 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.608 Iteration 1 RMS(Cart)= 0.07424687 RMS(Int)= 0.03729385 Iteration 2 RMS(Cart)= 0.02688438 RMS(Int)= 0.01108528 Iteration 3 RMS(Cart)= 0.01102537 RMS(Int)= 0.00050059 Iteration 4 RMS(Cart)= 0.00047616 RMS(Int)= 0.00013263 Iteration 5 RMS(Cart)= 0.00000055 RMS(Int)= 0.00013262 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89019 -0.00048 0.00095 0.00952 0.01057 2.90076 R2 2.71128 -0.00550 0.00055 -0.00997 -0.00942 2.70186 R3 2.65777 0.00431 0.00224 0.00966 0.01188 2.66965 R4 2.06914 0.00064 0.00012 0.00073 0.00085 2.06999 R5 2.93001 -0.00399 -0.00185 0.00462 0.00274 2.93275 R6 2.66013 -0.00100 0.00027 -0.00310 -0.00282 2.65731 R7 2.08544 -0.00174 -0.00126 -0.00711 -0.00838 2.07706 R8 2.91766 -0.00507 -0.00109 0.00897 0.00788 2.92554 R9 2.68443 0.00099 -0.00044 0.00117 0.00074 2.68517 R10 2.08263 -0.00115 -0.00053 -0.00328 -0.00381 2.07883 R11 2.93130 -0.00258 -0.00031 -0.00146 -0.00184 2.92946 R12 2.69240 0.00513 0.00207 0.01060 0.01267 2.70507 R13 2.08060 -0.00054 -0.00046 -0.00288 -0.00335 2.07725 R14 2.89889 0.00495 -0.00194 -0.01423 -0.01617 2.88272 R15 2.67961 0.00655 0.00141 -0.00138 0.00006 2.67968 R16 2.07523 -0.00001 0.00012 0.00101 0.00113 2.07636 R17 2.72729 -0.00137 0.00236 -0.00087 0.00150 2.72878 R18 2.07152 -0.00019 0.00012 0.00030 0.00041 2.07193 R19 2.05864 0.00117 -0.00090 -0.00247 -0.00337 2.05527 R20 3.09365 -0.01079 0.00399 -0.00087 0.00311 3.09676 R21 1.83301 0.00259 0.00078 0.00794 0.00871 1.84172 R22 1.83437 -0.00061 -0.00007 0.00081 0.00074 1.83512 R23 1.83244 0.00020 0.00021 0.00220 0.00241 1.83485 R24 3.06314 -0.00801 0.00264 -0.00527 -0.00263 3.06051 R25 3.03263 -0.01836 0.00059 -0.01056 -0.00997 3.02266 R26 2.82479 0.00317 0.00120 0.00060 0.00180 2.82659 R27 3.09411 -0.01676 0.00292 -0.00743 -0.00451 3.08961 R28 1.90361 -0.00565 0.00251 -0.00493 -0.00242 1.90119 R29 1.84831 -0.00569 0.00081 -0.00477 -0.00396 1.84435 R30 3.07193 -0.01611 0.00218 -0.00864 -0.00646 3.06547 R31 3.04027 -0.00970 0.00116 -0.01039 -0.00923 3.03104 R32 2.82054 -0.00777 0.00059 -0.00312 -0.00253 2.81801 R33 1.84759 -0.00510 0.00055 -0.00592 -0.00537 1.84222 R34 1.87320 0.00299 0.00471 0.00703 0.01173 1.88494 A1 1.93706 -0.01108 0.00032 -0.00317 -0.00287 1.93420 A2 1.92062 0.00256 -0.00179 -0.00297 -0.00489 1.91573 A3 1.91517 0.00206 0.00180 0.00945 0.01133 1.92650 A4 1.86599 0.00787 0.00061 0.00520 0.00592 1.87191 A5 1.89097 0.00238 -0.00110 -0.00053 -0.00164 1.88934 A6 1.93348 -0.00385 0.00011 -0.00825 -0.00814 1.92534 A7 1.86445 -0.00015 -0.00207 0.01921 0.01690 1.88135 A8 1.91895 0.00187 0.00493 0.03272 0.03781 1.95676 A9 1.90044 0.00065 0.00233 -0.00343 -0.00096 1.89948 A10 1.97515 -0.00104 -0.00312 -0.01098 -0.01489 1.96026 A11 1.88600 -0.00003 0.00204 0.00856 0.01027 1.89627 A12 1.91684 -0.00123 -0.00395 -0.04457 -0.04853 1.86830 A13 1.94407 0.00313 -0.00869 -0.00239 -0.01126 1.93281 A14 1.95475 0.00033 0.00258 0.00565 0.00825 1.96301 A15 1.89434 -0.00164 0.00025 -0.00026 0.00005 1.89440 A16 1.87724 -0.00456 0.00163 0.00586 0.00761 1.88485 A17 1.86832 0.00068 0.00061 0.00216 0.00277 1.87109 A18 1.92333 0.00214 0.00365 -0.01138 -0.00778 1.91555 A19 1.97266 -0.00065 -0.00227 0.00699 0.00443 1.97709 A20 1.81423 0.00310 -0.00314 0.00971 0.00672 1.82095 A21 1.89148 -0.00217 0.00352 0.01133 0.01488 1.90636 A22 1.95784 -0.00091 -0.00147 -0.01422 -0.01572 1.94213 A23 1.90455 0.00007 0.00167 0.00325 0.00485 1.90940 A24 1.92063 0.00061 0.00172 -0.01686 -0.01527 1.90536 A25 1.97949 -0.01159 0.00051 0.01300 0.01336 1.99285 A26 1.95931 0.00117 -0.00171 -0.00724 -0.00905 1.95026 A27 1.90073 0.00021 0.00083 0.00193 0.00280 1.90354 A28 1.94554 0.00727 0.00071 -0.01835 -0.01750 1.92805 A29 1.85631 0.00555 -0.00135 0.00361 0.00219 1.85849 A30 1.81099 -0.00156 0.00108 0.00783 0.00897 1.81996 A31 1.84775 0.02199 0.00062 -0.01195 -0.01132 1.83643 A32 1.89546 0.00131 0.00130 -0.00502 -0.00378 1.89168 A33 1.97300 -0.00930 0.00114 0.01593 0.01706 1.99006 A34 1.89862 -0.00985 -0.00138 -0.00474 -0.00614 1.89248 A35 1.93977 -0.00494 -0.00131 0.00304 0.00178 1.94154 A36 1.90704 0.00105 -0.00046 0.00162 0.00111 1.90815 A37 2.00008 0.01620 -0.00395 0.02577 0.02182 2.02190 A38 1.89773 -0.00450 -0.00267 -0.03584 -0.03851 1.85922 A39 1.89599 -0.00071 -0.00063 -0.00039 -0.00102 1.89497 A40 1.90892 -0.00033 0.00144 -0.00137 0.00007 1.90899 A41 1.99712 -0.00662 0.00303 0.00173 0.00448 2.00160 A42 2.10394 -0.00406 0.00212 0.00206 0.00419 2.10813 A43 1.78393 0.00790 0.00140 0.01998 0.02138 1.80531 A44 2.02624 -0.00584 -0.00245 -0.01107 -0.01350 2.01274 A45 1.79886 -0.00124 0.00205 0.00859 0.01065 1.80950 A46 2.02521 0.00287 0.00012 -0.00510 -0.00497 2.02023 A47 1.82672 -0.00754 -0.00075 -0.00410 -0.00495 1.82177 A48 1.97481 0.00344 -0.00003 -0.00480 -0.00484 1.96997 A49 1.88075 0.00192 0.00345 0.03490 0.03835 1.91910 A50 1.91735 -0.00151 -0.00139 0.00924 0.00785 1.92521 A51 1.77901 -0.00239 -0.00168 -0.00421 -0.00569 1.77332 A52 1.81637 0.00729 0.00894 0.05344 0.06243 1.87880 A53 2.02090 -0.00434 -0.00486 -0.01861 -0.02359 1.99731 A54 1.79253 0.00166 -0.00350 -0.01841 -0.02186 1.77066 A55 2.00249 -0.00178 0.00198 0.00344 0.00518 2.00767 A56 2.02034 0.00044 -0.00046 -0.01151 -0.01205 2.00829 A57 1.92137 0.00035 -0.00197 0.00145 -0.00052 1.92086 A58 1.91691 0.00245 -0.00055 -0.00348 -0.00403 1.91288 D1 3.11253 -0.00326 -0.00617 0.02549 0.01914 3.13167 D2 -1.02109 -0.00351 -0.00825 0.04379 0.03576 -0.98532 D3 1.07970 -0.00347 -0.00867 0.00696 -0.00165 1.07805 D4 -1.10873 0.00124 -0.00635 0.02809 0.02161 -1.08712 D5 1.04084 0.00099 -0.00842 0.04639 0.03824 1.07908 D6 -3.14156 0.00103 -0.00885 0.00956 0.00083 -3.14074 D7 1.02309 -0.00055 -0.00619 0.02205 0.01565 1.03875 D8 -3.11052 -0.00079 -0.00827 0.04034 0.03228 -3.07824 D9 -1.00973 -0.00075 -0.00870 0.00351 -0.00514 -1.01487 D10 -2.70598 -0.00807 -0.00397 -0.05618 -0.06021 -2.76619 D11 1.48245 -0.00971 -0.00236 -0.05397 -0.05628 1.42617 D12 -0.60216 -0.01078 -0.00225 -0.04680 -0.04904 -0.65120 D13 1.15421 -0.00098 -0.00946 -0.00121 -0.01052 1.14369 D14 -3.02370 -0.00813 -0.00972 -0.00358 -0.01321 -3.03691 D15 -0.96674 -0.00273 -0.01060 -0.00564 -0.01614 -0.98288 D16 0.93306 -0.00215 0.02272 -0.03174 -0.00918 0.92387 D17 -1.17019 0.00128 0.02492 -0.04149 -0.01671 -1.18690 D18 2.98567 -0.00050 0.01853 -0.03066 -0.01229 2.97338 D19 -1.18118 -0.00374 0.01986 -0.07897 -0.05903 -1.24021 D20 2.99876 -0.00031 0.02206 -0.08872 -0.06655 2.93220 D21 0.87143 -0.00210 0.01567 -0.07788 -0.06214 0.80929 D22 2.97546 -0.00148 0.02542 -0.02142 0.00411 2.97956 D23 0.87221 0.00194 0.02762 -0.03117 -0.00342 0.86879 D24 -1.25512 0.00016 0.02123 -0.02033 0.00100 -1.25412 D25 -1.84460 0.00272 0.12728 0.33197 0.45909 -1.38551 D26 0.23857 0.00314 0.12608 0.37191 0.49747 0.73604 D27 2.34775 0.00152 0.12384 0.34364 0.46816 2.81591 D28 -0.77869 -0.00122 -0.02513 0.01240 -0.01266 -0.79135 D29 1.34852 -0.00065 -0.03031 0.00529 -0.02499 1.32353 D30 -2.89193 0.00062 -0.02835 -0.00409 -0.03237 -2.92429 D31 1.36954 -0.00190 -0.02633 0.02187 -0.00443 1.36511 D32 -2.78644 -0.00133 -0.03151 0.01476 -0.01676 -2.80321 D33 -0.74370 -0.00007 -0.02954 0.00538 -0.02414 -0.76784 D34 -2.84697 -0.00141 -0.02090 0.01274 -0.00811 -2.85508 D35 -0.71976 -0.00084 -0.02608 0.00563 -0.02045 -0.74021 D36 1.32298 0.00043 -0.02412 -0.00375 -0.02782 1.29515 D37 -0.94192 0.00024 -0.00734 -0.01678 -0.02421 -0.96613 D38 -3.08357 -0.00077 0.00070 -0.02138 -0.02060 -3.10418 D39 1.16872 -0.00014 -0.00284 -0.02119 -0.02402 1.14470 D40 -1.47773 0.00338 0.01175 0.03936 0.05116 -1.42657 D41 0.74696 0.00459 0.01170 0.01882 0.03052 0.77748 D42 2.74227 0.00347 0.01256 0.02545 0.03802 2.78029 D43 2.76110 0.00047 0.01836 0.03198 0.05040 2.81151 D44 -1.29739 0.00168 0.01830 0.01143 0.02976 -1.26763 D45 0.69792 0.00056 0.01917 0.01807 0.03726 0.73518 D46 0.62809 0.00025 0.01598 0.06058 0.07660 0.70469 D47 2.85277 0.00146 0.01592 0.04004 0.05596 2.90873 D48 -1.43510 0.00034 0.01679 0.04668 0.06346 -1.37164 D49 -2.77926 -0.00055 0.02888 0.04622 0.07517 -2.70410 D50 -0.64225 0.00016 0.02326 0.05305 0.07610 -0.56615 D51 1.48160 0.00006 0.02564 0.03565 0.06144 1.54304 D52 -3.11965 0.00309 0.01138 0.05071 0.06199 -3.05767 D53 -1.08336 0.00370 0.01086 0.03655 0.04731 -1.03605 D54 1.03604 -0.00012 0.01189 0.04549 0.05731 1.09336 D55 0.93169 0.00495 0.01271 0.06548 0.07824 1.00993 D56 2.96798 0.00557 0.01220 0.05132 0.06357 3.03155 D57 -1.19580 0.00174 0.01322 0.06026 0.07357 -1.12223 D58 -1.03093 0.00027 0.01179 0.06310 0.07492 -0.95601 D59 1.00536 0.00089 0.01128 0.04894 0.06024 1.06561 D60 3.12477 -0.00294 0.01230 0.05788 0.07024 -3.08818 D61 -0.94414 -0.00200 0.00569 -0.02631 -0.02049 -0.96463 D62 1.29851 -0.01074 0.00555 -0.02995 -0.02413 1.27438 D63 -2.99369 -0.00191 0.00490 -0.02967 -0.02461 -3.01830 D64 -2.40940 0.00812 0.02195 -0.01822 0.00375 -2.40566 D65 1.83963 -0.00009 0.02069 -0.00383 0.01684 1.85646 D66 -0.26074 0.00804 0.02298 -0.00465 0.01833 -0.24241 D67 2.85695 -0.00686 -0.00696 -0.00955 -0.01665 2.84031 D68 0.99749 -0.01002 -0.00547 -0.00421 -0.00970 0.98778 D69 -1.24034 -0.01348 -0.00863 -0.01950 -0.02797 -1.26832 D70 2.70253 0.01347 -0.02510 -0.07727 -0.10247 2.60006 D71 0.48062 0.00738 -0.02475 -0.07916 -0.10389 0.37673 D72 -1.68824 0.00752 -0.02476 -0.07271 -0.09739 -1.78562 D73 -1.10883 -0.00276 0.00955 -0.00253 0.00700 -1.10182 D74 1.11374 -0.00227 0.00755 -0.00448 0.00306 1.11680 D75 -2.97985 -0.00180 0.00703 -0.01735 -0.01029 -2.99014 D76 2.75450 -0.00401 -0.00895 -0.03529 -0.04423 2.71027 D77 -1.66868 0.00170 -0.00693 -0.01204 -0.01900 -1.68768 D78 0.55226 0.00205 -0.00733 -0.02467 -0.03198 0.52028 D79 1.47571 -0.00511 0.00501 0.00525 0.01025 1.48596 D80 -2.92952 0.00242 0.01301 0.05555 0.06854 -2.86098 D81 -0.72232 0.00310 0.01112 0.02953 0.04069 -0.68163 D82 -1.97197 0.00116 0.06362 0.15860 0.22191 -1.75006 D83 2.46188 0.00096 0.06380 0.15275 0.21686 2.67874 D84 0.26620 0.00169 0.06408 0.16952 0.23360 0.49980 Item Value Threshold Converged? Maximum Force 0.021993 0.002500 NO RMS Force 0.005273 0.001667 NO Maximum Displacement 0.664982 0.010000 NO RMS Displacement 0.088474 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535017 0.000000 3 C 2.494152 1.551945 0.000000 4 C 2.877987 2.550887 1.548129 0.000000 5 C 2.383211 2.928333 2.587805 1.550201 0.000000 6 C 3.012867 3.823065 3.340200 2.582163 1.525470 7 O 1.429760 2.441459 3.775801 4.216996 3.594938 8 O 2.441063 1.406187 2.458272 3.082913 3.537513 9 O 2.999606 2.472526 1.420930 2.403090 3.134742 10 O 3.604734 3.009569 2.354355 1.431463 2.462236 11 O 1.412719 2.412171 2.882522 2.458141 1.418023 12 O 3.535433 4.714434 4.578969 3.783883 2.359826 13 P 4.199035 5.549510 5.601354 5.127148 3.779638 14 O 4.679510 6.174337 6.536710 6.030596 4.538477 15 O 3.944583 5.204945 5.323964 5.261945 4.176028 16 O 5.706103 6.950802 6.749361 6.102256 4.840215 17 P 2.602415 3.925047 5.067099 5.356536 4.382323 18 O 3.845163 4.856534 6.213256 6.692905 5.863101 19 O 3.062606 4.268855 5.168458 5.662579 4.804607 20 O 3.278190 4.753181 5.692611 5.575257 4.292869 21 H 1.095390 2.174233 2.722894 3.192634 2.633662 22 H 2.157225 1.099134 2.169682 3.488187 3.911027 23 H 3.442473 2.168971 1.100068 2.148111 3.490548 24 H 3.804640 3.489408 2.173888 1.099234 2.177958 25 H 3.269257 3.819272 3.495551 2.173272 1.098760 26 H 4.002489 4.583914 3.773194 2.804324 2.141085 27 H 2.826679 3.598904 3.154245 2.910756 2.204711 28 H 2.742093 1.925318 2.472023 2.603642 3.118977 29 H 3.296011 2.607972 1.959882 3.256020 3.967451 30 H 3.956227 3.669029 3.184958 1.978420 2.461033 31 H 4.069415 5.594233 6.162763 5.758464 4.284409 32 H 6.237744 7.480802 7.298393 6.798803 5.604748 33 H 4.280271 5.272284 6.670205 7.021586 6.143227 34 H 3.203580 4.508360 5.146855 5.456900 4.479538 6 7 8 9 10 6 C 0.000000 7 O 4.193850 0.000000 8 O 4.767540 2.859579 0.000000 9 O 3.215273 4.298577 3.697229 0.000000 10 O 3.806352 4.700882 2.856438 3.573271 0.000000 11 O 2.418834 2.288691 2.879464 3.582957 3.032914 12 O 1.444009 4.337504 5.527897 4.539920 4.790824 13 P 2.664990 4.698651 6.510829 5.283548 6.240526 14 O 3.836871 4.749823 6.910629 6.460759 6.922267 15 O 3.039421 4.409489 6.358357 4.741060 6.510888 16 O 3.526905 6.315745 7.933346 6.293822 7.237256 17 P 4.523517 1.638736 4.490448 5.280146 6.024250 18 O 6.123902 2.527114 5.173834 6.489956 7.201406 19 O 4.513056 2.617598 5.210527 4.944600 6.614393 20 O 4.347961 2.632704 5.209823 5.968074 6.194187 21 H 2.669669 2.055498 3.376932 2.666538 4.237775 22 H 4.577772 2.702479 2.022770 2.651058 3.995393 23 H 4.338180 4.587516 2.615367 2.070203 2.416440 24 H 2.695534 5.197969 4.109771 2.530512 2.071415 25 H 2.117904 4.283654 4.132881 4.154264 2.588535 26 H 1.096419 5.250075 5.484861 3.544980 3.987468 27 H 1.087603 4.011317 4.776760 2.640956 4.278233 28 H 4.518095 3.354425 0.974599 3.851275 2.043915 29 H 4.039848 4.399971 3.846357 0.971101 4.282618 30 H 3.848888 4.950597 3.414189 4.331890 0.970963 31 H 3.884587 3.927610 6.223662 6.238145 6.544357 32 H 4.222638 6.788993 8.548842 6.692776 8.006213 33 H 6.546124 2.897006 5.361039 7.106869 7.372747 34 H 3.906780 3.126638 5.560456 4.781911 6.535039 11 12 13 14 15 11 O 0.000000 12 O 2.738468 0.000000 13 P 3.817013 1.619551 0.000000 14 O 4.188907 2.526924 1.599525 0.000000 15 O 4.080817 2.632950 1.495766 2.621961 0.000000 16 O 5.201990 2.558939 1.634950 2.555474 2.609846 17 P 3.160950 4.216642 4.034002 3.752275 3.698831 18 O 4.546434 5.824735 5.544064 5.055710 5.106613 19 O 3.903309 4.352743 3.774649 3.906329 2.876193 20 O 3.184489 3.603887 3.397470 2.642736 3.602953 21 H 2.066421 3.235129 3.605492 4.337575 3.062382 22 H 3.349781 5.468340 6.075743 6.724037 5.475135 23 H 3.813384 5.610554 6.687840 7.618601 6.404995 24 H 3.379940 4.018677 5.359168 6.449286 5.512991 25 H 1.996617 2.504022 4.087509 4.640302 4.810488 26 H 3.346440 2.070853 3.270445 4.541908 3.741949 27 H 2.771081 2.099063 2.708889 4.041573 2.508107 28 H 2.691203 5.280422 6.455866 6.860360 6.506242 29 H 4.174333 5.278166 5.838142 6.973607 5.085832 30 H 3.055689 4.608144 6.147192 6.692863 6.634660 31 H 3.642596 2.721748 2.160816 1.006066 2.883428 32 H 5.909148 3.388896 2.175580 3.031570 2.660084 33 H 4.764806 6.147206 5.974109 5.283987 5.747864 34 H 3.809490 3.645416 2.876600 3.216345 1.887423 16 17 18 19 20 16 O 0.000000 17 P 5.651203 0.000000 18 O 7.122577 1.622177 0.000000 19 O 5.284134 1.603955 2.497456 0.000000 20 O 4.914078 1.491226 2.627214 2.612119 0.000000 21 H 5.074441 2.646334 4.008056 2.509091 3.366860 22 H 7.503568 4.082953 4.771243 4.173642 5.177852 23 H 7.790989 5.999765 7.015416 6.138016 6.682273 24 H 6.077351 6.218036 7.622784 6.345948 6.375136 25 H 4.962593 4.982045 6.439276 5.595506 4.602715 26 H 3.656042 5.618015 7.220019 5.542899 5.382766 27 H 3.674650 4.281093 5.833969 3.927922 4.399097 28 H 7.782994 4.911219 5.749914 5.716684 5.379725 29 H 6.912593 5.382132 6.416253 4.904544 6.276074 30 H 7.071316 6.151287 7.362835 6.882691 6.094529 31 H 3.446878 2.889714 4.156967 3.354610 1.655031 32 H 0.975990 5.994285 7.381453 5.398400 5.365615 33 H 7.534747 2.160211 0.974863 3.354369 2.727184 34 H 4.327037 2.154291 3.345842 0.997466 2.661994 21 22 23 24 25 21 H 0.000000 22 H 2.483523 0.000000 23 H 3.763230 2.563750 0.000000 24 H 3.889427 4.298321 2.566193 0.000000 25 H 3.634150 4.865059 4.248733 2.626695 0.000000 26 H 3.665015 5.348404 4.626766 2.483703 2.428424 27 H 2.132886 4.125250 4.192725 3.025053 3.063592 28 H 3.701417 2.803604 2.594785 3.629402 3.515833 29 H 2.915128 2.366765 2.355845 3.459412 5.018481 30 H 4.630190 4.724119 3.376340 2.517059 2.163888 31 H 3.884877 6.129992 7.225215 6.334559 4.435212 32 H 5.487685 7.921855 8.344540 6.749481 5.834577 33 H 4.624075 5.305119 7.437547 8.000133 6.581127 34 H 2.448846 4.556578 6.185932 6.013811 5.239634 26 27 28 29 30 26 H 0.000000 27 H 1.781688 0.000000 28 H 5.123923 4.734012 0.000000 29 H 4.446522 3.324818 4.211249 0.000000 30 H 3.985575 4.530555 2.502329 5.102416 0.000000 31 H 4.751723 4.070351 6.227506 6.697180 6.336268 32 H 4.358582 4.155954 8.479588 7.219761 7.910404 33 H 7.635848 6.399514 5.858341 7.100048 7.437286 34 H 4.878251 3.309381 5.939773 4.874846 6.752757 31 32 33 34 31 H 0.000000 32 H 3.936112 0.000000 33 H 4.322122 7.865516 0.000000 34 H 2.877126 4.412636 4.107936 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.127187 0.753062 0.152577 2 6 0 2.614148 0.760503 0.533587 3 6 0 3.020927 -0.695327 0.885184 4 6 0 2.634097 -1.664144 -0.258696 5 6 0 1.201504 -1.429188 -0.802385 6 6 0 0.101973 -2.077484 0.032960 7 8 0 0.679221 2.071370 -0.172393 8 8 0 3.417954 1.309121 -0.481438 9 8 0 2.405219 -1.157959 2.079302 10 8 0 3.618804 -1.428770 -1.270644 11 8 0 0.931612 -0.050196 -0.992981 12 8 0 -1.119967 -1.840103 -0.698939 13 15 0 -2.475713 -1.402018 0.071113 14 8 0 -3.234177 -0.489599 -1.001595 15 8 0 -2.275253 -0.788312 1.420371 16 8 0 -3.352913 -2.780704 0.124099 17 15 0 -0.936183 2.324247 -0.062945 18 8 0 -1.010857 3.944201 -0.022583 19 8 0 -1.387346 1.947383 1.429402 20 8 0 -1.735827 1.682545 -1.145785 21 1 0 0.521696 0.380699 0.986007 22 1 0 2.748668 1.388221 1.425759 23 1 0 4.115117 -0.736978 0.990834 24 1 0 2.723847 -2.699910 0.098303 25 1 0 1.124294 -1.862087 -1.809316 26 1 0 0.283070 -3.158399 0.063959 27 1 0 0.033639 -1.694651 1.048661 28 1 0 3.535876 0.609897 -1.150035 29 1 0 2.614568 -0.536940 2.795923 30 1 0 3.254749 -1.672224 -2.137225 31 1 0 -2.684996 0.328096 -1.206396 32 1 0 -3.981088 -2.753994 0.870583 33 1 0 -1.007446 4.301747 -0.929505 34 1 0 -1.794322 1.036743 1.436022 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3648579 0.2597963 0.1816751 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2332.4106480196 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.59581066 A.U. after 12 cycles Convg = 0.9597D-08 -V/T = 2.0071 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.020511666 RMS 0.004416734 Step number 17 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.77D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00408 0.00630 0.00682 0.01071 0.01317 Eigenvalues --- 0.01334 0.01725 0.02791 0.02911 0.03551 Eigenvalues --- 0.04030 0.04248 0.04530 0.04667 0.04739 Eigenvalues --- 0.04794 0.05247 0.05499 0.05513 0.05559 Eigenvalues --- 0.05654 0.05973 0.06284 0.06488 0.06732 Eigenvalues --- 0.06891 0.07021 0.07291 0.07439 0.08972 Eigenvalues --- 0.10037 0.10553 0.11377 0.11797 0.13047 Eigenvalues --- 0.13519 0.13887 0.14569 0.14880 0.15090 Eigenvalues --- 0.15598 0.15966 0.16005 0.16022 0.16039 Eigenvalues --- 0.16084 0.16150 0.16412 0.16722 0.17187 Eigenvalues --- 0.18910 0.19315 0.20558 0.21222 0.21825 Eigenvalues --- 0.22517 0.22950 0.24310 0.25392 0.26145 Eigenvalues --- 0.26431 0.27319 0.27698 0.28402 0.34083 Eigenvalues --- 0.34278 0.34339 0.34366 0.34399 0.34402 Eigenvalues --- 0.34767 0.35279 0.38321 0.41300 0.41430 Eigenvalues --- 0.41792 0.48553 0.51173 0.51363 0.51636 Eigenvalues --- 0.55233 0.57289 0.74958 0.76886 0.77249 Eigenvalues --- 0.81184 0.85113 0.90516 0.92849 0.98619 Eigenvalues --- 0.99476 1.00276 1.01541 1.10974 1.18692 Eigenvalues --- 2.989101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.88496 -0.27791 0.39294 Cosine: 0.959 > 0.840 Length: 1.116 GDIIS step was calculated using 3 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.09142862 RMS(Int)= 0.00234831 Iteration 2 RMS(Cart)= 0.00402108 RMS(Int)= 0.00015495 Iteration 3 RMS(Cart)= 0.00000604 RMS(Int)= 0.00015491 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015491 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90076 -0.00241 -0.00281 0.00101 -0.00175 2.89901 R2 2.70186 -0.00943 -0.00006 -0.01118 -0.01125 2.69061 R3 2.66965 0.00154 -0.00285 0.01168 0.00905 2.67870 R4 2.06999 0.00081 -0.00005 0.00144 0.00139 2.07138 R5 2.93275 -0.00265 0.00074 0.00358 0.00449 2.93724 R6 2.65731 0.00021 -0.00013 -0.00302 -0.00315 2.65416 R7 2.07706 -0.00061 0.00224 -0.00578 -0.00354 2.07352 R8 2.92554 -0.00560 -0.00132 -0.00118 -0.00269 2.92285 R9 2.68517 0.00149 0.00073 0.00329 0.00402 2.68919 R10 2.07883 -0.00090 0.00086 -0.00383 -0.00297 2.07585 R11 2.92946 -0.00513 -0.00047 -0.01440 -0.01495 2.91451 R12 2.70507 0.00230 -0.00343 0.00917 0.00574 2.71082 R13 2.07725 0.00009 0.00097 -0.00161 -0.00064 2.07661 R14 2.88272 0.00305 0.00516 0.00341 0.00857 2.89129 R15 2.67968 0.00359 -0.00003 0.00850 0.00832 2.68799 R16 2.07636 -0.00061 -0.00043 -0.00067 -0.00110 2.07526 R17 2.72878 -0.00059 -0.00333 0.00087 -0.00247 2.72632 R18 2.07193 -0.00015 -0.00023 -0.00044 -0.00067 2.07126 R19 2.05527 0.00156 0.00169 0.00103 0.00272 2.05799 R20 3.09676 -0.00859 -0.00496 0.00071 -0.00426 3.09251 R21 1.84172 0.00011 -0.00163 0.00537 0.00374 1.84546 R22 1.83512 -0.00131 -0.00021 -0.00079 -0.00100 1.83411 R23 1.83485 -0.00056 -0.00052 0.00100 0.00048 1.83533 R24 3.06051 -0.01099 -0.00374 -0.00526 -0.00900 3.05151 R25 3.02266 -0.01430 0.00072 -0.00877 -0.00804 3.01462 R26 2.82659 0.00358 -0.00189 0.00064 -0.00125 2.82534 R27 3.08961 -0.01711 -0.00341 -0.00773 -0.01114 3.07847 R28 1.90119 -0.00282 -0.00332 -0.00173 -0.00506 1.89613 R29 1.84435 -0.00401 -0.00026 -0.00204 -0.00230 1.84206 R30 3.06547 -0.01423 -0.00174 -0.00658 -0.00832 3.05715 R31 3.03104 -0.00564 0.00017 -0.00641 -0.00625 3.02479 R32 2.81801 -0.00060 -0.00064 -0.00056 -0.00119 2.81681 R33 1.84222 -0.00274 0.00023 -0.00236 -0.00213 1.84009 R34 1.88494 0.00070 -0.00626 0.00889 0.00263 1.88756 A1 1.93420 0.00224 -0.00014 0.00771 0.00780 1.94199 A2 1.91573 0.00374 0.00221 0.00989 0.01189 1.92762 A3 1.92650 -0.00181 -0.00476 -0.01488 -0.01970 1.90680 A4 1.87191 -0.00151 -0.00066 -0.00718 -0.00791 1.86400 A5 1.88934 -0.00204 0.00143 0.00384 0.00527 1.89461 A6 1.92534 -0.00068 0.00205 0.00084 0.00307 1.92840 A7 1.88135 -0.00459 -0.00227 -0.00314 -0.00555 1.87580 A8 1.95676 0.00286 -0.00914 0.03996 0.03069 1.98745 A9 1.89948 0.00077 -0.00186 -0.01165 -0.01326 1.88622 A10 1.96026 0.00145 0.00399 -0.00965 -0.00538 1.95487 A11 1.89627 0.00078 -0.00256 0.01521 0.01274 1.90902 A12 1.86830 -0.00124 0.01143 -0.03129 -0.01972 1.84858 A13 1.93281 0.00640 0.00792 -0.00296 0.00441 1.93722 A14 1.96301 -0.00149 -0.00409 -0.00276 -0.00679 1.95622 A15 1.89440 -0.00194 0.00005 -0.00043 -0.00034 1.89405 A16 1.88485 -0.00704 -0.00442 -0.01959 -0.02409 1.86076 A17 1.87109 0.00027 -0.00081 0.00283 0.00240 1.87349 A18 1.91555 0.00396 0.00149 0.02357 0.02506 1.94060 A19 1.97709 -0.00314 -0.00097 -0.01190 -0.01347 1.96362 A20 1.82095 0.00530 0.00271 0.01541 0.01802 1.83897 A21 1.90636 -0.00272 -0.00580 0.00169 -0.00380 1.90256 A22 1.94213 -0.00261 0.00293 -0.02259 -0.01929 1.92284 A23 1.90940 0.00236 -0.00178 0.00905 0.00750 1.91690 A24 1.90536 0.00092 0.00293 0.00924 0.01201 1.91738 A25 1.99285 0.00223 -0.00345 0.02123 0.01810 2.01095 A26 1.95026 0.00369 0.00150 -0.02210 -0.02122 1.92904 A27 1.90354 -0.00288 -0.00108 -0.00668 -0.00786 1.89568 A28 1.92805 -0.00812 0.00367 0.00844 0.01226 1.94031 A29 1.85849 0.00398 0.00159 -0.00161 -0.00006 1.85843 A30 1.81996 0.00110 -0.00224 -0.00060 -0.00279 1.81717 A31 1.83643 0.00199 0.00232 0.01166 0.01385 1.85028 A32 1.89168 0.01175 0.00241 0.02295 0.02532 1.91700 A33 1.99006 -0.01026 -0.00586 -0.01139 -0.01717 1.97290 A34 1.89248 -0.00247 0.00270 -0.00324 -0.00087 1.89161 A35 1.94154 0.00094 -0.00016 -0.00923 -0.00937 1.93217 A36 1.90815 -0.00134 -0.00099 -0.00911 -0.01000 1.89815 A37 2.02190 -0.00710 0.00314 -0.00155 0.00159 2.02348 A38 1.85922 0.00060 0.00627 -0.01529 -0.00902 1.85020 A39 1.89497 -0.00119 0.00027 -0.00356 -0.00329 1.89168 A40 1.90899 -0.00195 -0.00172 -0.00895 -0.01067 1.89832 A41 2.00160 -0.00859 -0.00308 0.00610 0.00245 2.00404 A42 2.10813 0.00009 0.00280 0.00134 0.00415 2.11228 A43 1.80531 0.00168 -0.00612 0.01154 0.00543 1.81074 A44 2.01274 -0.00537 0.00374 -0.00759 -0.00386 2.00888 A45 1.80950 0.00030 -0.00350 0.00155 -0.00192 1.80759 A46 2.02023 0.00137 0.00175 -0.00145 0.00030 2.02053 A47 1.82177 -0.00418 0.00015 -0.00674 -0.00651 1.81526 A48 1.96997 0.00585 0.00259 0.00340 0.00600 1.97596 A49 1.91910 0.00133 -0.00893 0.01566 0.00673 1.92583 A50 1.92521 -0.00280 -0.00027 -0.00300 -0.00328 1.92193 A51 1.77332 -0.00137 0.00083 -0.00633 -0.00563 1.76769 A52 1.87880 -0.00375 -0.02008 0.01145 -0.00871 1.87010 A53 1.99731 0.00001 0.00904 -0.01558 -0.00650 1.99081 A54 1.77066 0.00296 0.00601 -0.01155 -0.00555 1.76511 A55 2.00767 -0.00010 -0.00221 0.00583 0.00373 2.01140 A56 2.00829 0.00199 0.00455 0.01487 0.01941 2.02770 A57 1.92086 0.00056 0.00211 0.00120 0.00331 1.92416 A58 1.91288 0.00942 0.00645 0.03794 0.04440 1.95727 D1 3.13167 -0.00314 0.00142 0.03641 0.03780 -3.11372 D2 -0.98532 -0.00265 -0.00077 0.04844 0.04759 -0.93774 D3 1.07805 -0.00195 0.00658 0.02640 0.03285 1.11090 D4 -1.08712 -0.00129 0.00191 0.03847 0.04040 -1.04672 D5 1.07908 -0.00080 -0.00028 0.05050 0.05019 1.12927 D6 -3.14074 -0.00010 0.00707 0.02846 0.03546 -3.10528 D7 1.03875 -0.00086 0.00279 0.03633 0.03908 1.07783 D8 -3.07824 -0.00037 0.00060 0.04836 0.04887 -3.02937 D9 -1.01487 0.00033 0.00795 0.02632 0.03414 -0.98073 D10 -2.76619 -0.00134 0.01726 0.03159 0.04877 -2.71742 D11 1.42617 -0.00624 0.01506 0.01955 0.03472 1.46089 D12 -0.65120 -0.00351 0.01222 0.02044 0.03263 -0.61857 D13 1.14369 0.00332 0.00770 -0.02006 -0.01270 1.13099 D14 -3.03691 0.00726 0.00840 -0.00940 -0.00124 -3.03816 D15 -0.98288 0.00357 0.01086 -0.00852 0.00213 -0.98075 D16 0.92387 -0.00264 -0.01141 0.01103 -0.00062 0.92326 D17 -1.18690 0.00288 -0.00843 0.04016 0.03164 -1.15526 D18 2.97338 0.00020 -0.00771 0.01250 0.00464 2.97802 D19 -1.24021 -0.00398 -0.00087 -0.03102 -0.03204 -1.27225 D20 2.93220 0.00154 0.00212 -0.00188 0.00021 2.93241 D21 0.80929 -0.00114 0.00284 -0.02954 -0.02678 0.78251 D22 2.97956 -0.00383 -0.01609 0.00370 -0.01257 2.96699 D23 0.86879 0.00170 -0.01310 0.03284 0.01968 0.88847 D24 -1.25412 -0.00099 -0.01238 0.00518 -0.00731 -1.26144 D25 -1.38551 0.00132 -0.19688 0.21929 0.02251 -1.36299 D26 0.73604 -0.00150 -0.20355 0.23738 0.03397 0.77002 D27 2.81591 -0.00049 -0.19612 0.23037 0.03401 2.84991 D28 -0.79135 0.00153 0.01339 -0.06990 -0.05664 -0.84799 D29 1.32353 0.00006 0.01822 -0.09407 -0.07604 1.24749 D30 -2.92429 0.00262 0.02029 -0.07463 -0.05441 -2.97871 D31 1.36511 -0.00095 0.01030 -0.08836 -0.07811 1.28700 D32 -2.80321 -0.00241 0.01512 -0.11253 -0.09750 -2.90071 D33 -0.76784 0.00015 0.01719 -0.09309 -0.07588 -0.84372 D34 -2.85508 0.00015 0.00934 -0.06943 -0.06014 -2.91522 D35 -0.74021 -0.00132 0.01416 -0.09360 -0.07953 -0.81974 D36 1.29515 0.00124 0.01624 -0.07416 -0.05791 1.23725 D37 -0.96613 0.00068 0.00663 -0.03997 -0.03346 -0.99959 D38 -3.10418 -0.00152 0.00234 -0.02079 -0.01838 -3.12256 D39 1.14470 -0.00002 0.00500 -0.02591 -0.02086 1.12384 D40 -1.42657 0.00782 -0.01082 0.06435 0.05350 -1.37307 D41 0.77748 0.00166 -0.00739 0.07464 0.06701 0.84449 D42 2.78029 0.00336 -0.00992 0.05744 0.04750 2.82779 D43 2.81151 0.00493 -0.01566 0.06802 0.05233 2.86384 D44 -1.26763 -0.00123 -0.01223 0.07831 0.06584 -1.20179 D45 0.73518 0.00047 -0.01476 0.06111 0.04633 0.78151 D46 0.70469 0.00389 -0.02005 0.06496 0.04483 0.74951 D47 2.90873 -0.00227 -0.01662 0.07526 0.05834 2.96707 D48 -1.37164 -0.00057 -0.01915 0.05806 0.03883 -1.33281 D49 -2.70410 -0.00048 -0.04499 -0.01720 -0.06169 -2.76579 D50 -0.56615 -0.00240 -0.04277 -0.03438 -0.07745 -0.64361 D51 1.54304 -0.00051 -0.04105 -0.03138 -0.07261 1.47043 D52 -3.05767 -0.00190 -0.03021 -0.01298 -0.04339 -3.10106 D53 -1.03605 0.00170 -0.02469 -0.00023 -0.02489 -1.06093 D54 1.09336 0.00171 -0.02809 -0.00273 -0.03094 1.06241 D55 1.00993 -0.00188 -0.03252 -0.00712 -0.03965 0.97029 D56 3.03155 0.00172 -0.02700 0.00563 -0.02114 3.01041 D57 -1.12223 0.00174 -0.03040 0.00313 -0.02720 -1.14943 D58 -0.95601 -0.00140 -0.03254 -0.00959 -0.04223 -0.99824 D59 1.06561 0.00220 -0.02701 0.00316 -0.02372 1.04188 D60 -3.08818 0.00221 -0.03041 0.00066 -0.02978 -3.11796 D61 -0.96463 -0.00261 -0.00333 -0.03183 -0.03519 -0.99982 D62 1.27438 -0.00323 -0.00376 -0.01417 -0.01811 1.25627 D63 -3.01830 -0.00167 -0.00147 -0.01259 -0.01417 -3.03247 D64 -2.40566 0.02051 -0.02291 0.11563 0.09270 -2.31295 D65 1.85646 0.00713 -0.02824 0.08485 0.05665 1.91312 D66 -0.24241 0.00981 -0.02868 0.10384 0.07513 -0.16727 D67 2.84031 -0.00359 0.00993 0.00745 0.01741 2.85772 D68 0.98778 -0.00515 0.00908 0.01905 0.02822 1.01600 D69 -1.26832 -0.00466 0.01316 0.00148 0.01453 -1.25379 D70 2.60006 0.00978 0.06078 -0.02466 0.03619 2.63625 D71 0.37673 0.01026 0.06089 -0.02675 0.03414 0.41087 D72 -1.78562 0.00593 0.05793 -0.02754 0.03033 -1.75530 D73 -1.10182 -0.00000 -0.01203 -0.01016 -0.02221 -1.12403 D74 1.11680 -0.00472 -0.01086 -0.01188 -0.02273 1.09408 D75 -2.99014 0.00049 -0.00622 -0.01360 -0.01981 -3.00995 D76 2.71027 -0.00116 0.01825 -0.02704 -0.00879 2.70149 D77 -1.68768 -0.00064 0.01048 -0.01625 -0.00575 -1.69344 D78 0.52028 0.00179 0.01449 -0.02074 -0.00626 0.51402 D79 1.48596 0.00091 -0.00755 0.02017 0.01260 1.49856 D80 -2.86098 -0.00260 -0.02694 0.02703 0.00012 -2.86086 D81 -0.68163 0.00192 -0.01814 0.04065 0.02251 -0.65912 D82 -1.75006 -0.00007 -0.11910 0.12898 0.01006 -1.74000 D83 2.67874 0.00142 -0.11585 0.13693 0.02090 2.69964 D84 0.49980 -0.00171 -0.12041 0.12938 0.00897 0.50877 Item Value Threshold Converged? Maximum Force 0.020512 0.002500 NO RMS Force 0.004417 0.001667 NO Maximum Displacement 0.440803 0.010000 NO RMS Displacement 0.091396 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534091 0.000000 3 C 2.490270 1.554318 0.000000 4 C 2.877101 2.555552 1.546706 0.000000 5 C 2.392819 2.942434 2.568511 1.542291 0.000000 6 C 3.026625 3.821087 3.308154 2.594305 1.530007 7 O 1.423809 2.442389 3.772023 4.198680 3.593259 8 O 2.463757 1.404520 2.454504 3.101069 3.608192 9 O 2.970650 2.470653 1.423056 2.382443 3.045217 10 O 3.544525 2.985363 2.371902 1.434503 2.441762 11 O 1.417506 2.425267 2.867286 2.437291 1.422425 12 O 3.517109 4.696137 4.539237 3.797277 2.374904 13 P 4.083517 5.428108 5.490266 5.098189 3.755346 14 O 4.620152 6.115551 6.473119 6.017588 4.534810 15 O 3.727701 4.968307 5.137136 5.177228 4.101024 16 O 5.589598 6.824180 6.628646 6.095032 4.835458 17 P 2.596835 3.913190 5.056699 5.353485 4.396404 18 O 3.832868 4.839585 6.203560 6.671372 5.859512 19 O 3.061855 4.226369 5.157681 5.694799 4.857856 20 O 3.259657 4.742977 5.663536 5.554647 4.287241 21 H 1.096126 2.159584 2.719758 3.212318 2.645362 22 H 2.145183 1.097262 2.179835 3.494868 3.909262 23 H 3.438314 2.169639 1.098494 2.147543 3.480703 24 H 3.825165 3.495670 2.169577 1.098895 2.176259 25 H 3.276643 3.842363 3.482608 2.160075 1.098180 26 H 4.029372 4.605584 3.772115 2.855602 2.163420 27 H 2.838573 3.566281 3.088541 2.901624 2.197979 28 H 2.751617 1.919092 2.471086 2.624363 3.198775 29 H 3.280336 2.615487 1.959173 3.238789 3.893638 30 H 3.928066 3.684153 3.205188 1.974198 2.450364 31 H 4.046794 5.573570 6.134873 5.754600 4.291241 32 H 6.078570 7.300970 7.138046 6.767982 5.580105 33 H 4.269963 5.272739 6.664185 6.989651 6.127778 34 H 3.216179 4.466387 5.126911 5.512790 4.568205 6 7 8 9 10 6 C 0.000000 7 O 4.205716 0.000000 8 O 4.817457 2.872745 0.000000 9 O 3.086388 4.284844 3.692610 0.000000 10 O 3.813615 4.602895 2.837693 3.589223 0.000000 11 O 2.436434 2.281050 2.950172 3.519201 2.953537 12 O 1.442705 4.316133 5.586628 4.392382 4.796084 13 P 2.662780 4.573692 6.458296 5.077811 6.189452 14 O 3.843964 4.680461 6.925577 6.308119 6.872304 15 O 3.041073 4.176108 6.162268 4.501446 6.381485 16 O 3.502152 6.189057 7.896122 6.041169 7.244620 17 P 4.552658 1.636483 4.505166 5.241166 5.944883 18 O 6.146890 2.516166 5.152678 6.481259 7.084724 19 O 4.598011 2.604775 5.173021 4.917270 6.573487 20 O 4.344534 2.624750 5.264088 5.877730 6.111559 21 H 2.683950 2.054726 3.381242 2.629354 4.208790 22 H 4.547560 2.708616 2.005468 2.666084 3.989012 23 H 4.306173 4.584888 2.599920 2.088489 2.472846 24 H 2.734784 5.201340 4.110075 2.529549 2.082379 25 H 2.121375 4.276950 4.228650 4.067089 2.570352 26 H 1.096066 5.268479 5.557069 3.443679 4.054170 27 H 1.089043 4.035389 4.781523 2.476327 4.261343 28 H 4.583857 3.337518 0.976576 3.848375 2.015968 29 H 3.912672 4.411902 3.845523 0.970571 4.304172 30 H 3.855272 4.888074 3.473461 4.322688 0.971215 31 H 3.918008 3.892179 6.261847 6.143642 6.480047 32 H 4.193729 6.615317 8.450766 6.407149 7.985270 33 H 6.552310 2.893724 5.371924 7.093887 7.244024 34 H 4.018331 3.136627 5.551266 4.705030 6.538193 11 12 13 14 15 11 O 0.000000 12 O 2.750570 0.000000 13 P 3.760720 1.614789 0.000000 14 O 4.171170 2.525232 1.595268 0.000000 15 O 3.945249 2.625107 1.495105 2.618007 0.000000 16 O 5.167001 2.548636 1.629056 2.541001 2.609457 17 P 3.172995 4.206515 3.916405 3.686191 3.483836 18 O 4.534661 5.807327 5.431133 4.986195 4.908701 19 O 3.943436 4.395038 3.713501 3.900066 2.716885 20 O 3.185640 3.570990 3.275158 2.558849 3.416082 21 H 2.073294 3.195161 3.463751 4.257412 2.827185 22 H 3.352096 5.410235 5.897562 6.619233 5.172633 23 H 3.807106 5.579294 6.579328 7.560483 6.209867 24 H 3.373715 4.061816 5.390476 6.477755 5.518403 25 H 1.997811 2.542661 4.100946 4.658092 4.772033 26 H 3.371864 2.068826 3.290996 4.545705 3.790119 27 H 2.788707 2.092465 2.692274 4.059070 2.505623 28 H 2.750066 5.362087 6.438391 6.894351 6.353978 29 H 4.130868 5.124322 5.601665 6.807695 4.794417 30 H 3.004968 4.627545 6.122279 6.667153 6.535513 31 H 3.638404 2.736608 2.159756 1.003390 2.874807 32 H 5.844662 3.375182 2.167119 3.017418 2.656452 33 H 4.744658 6.115663 5.852000 5.198657 5.545150 34 H 3.892467 3.733403 2.860442 3.275598 1.741400 16 17 18 19 20 16 O 0.000000 17 P 5.517231 0.000000 18 O 6.986782 1.617774 0.000000 19 O 5.168365 1.600649 2.485823 0.000000 20 O 4.792058 1.490594 2.626017 2.624719 0.000000 21 H 4.910945 2.635464 4.006925 2.516657 3.326500 22 H 7.299744 4.051243 4.755397 4.078704 5.144957 23 H 7.674929 5.987678 7.001924 6.108728 6.661278 24 H 6.128514 6.245624 7.632663 6.426590 6.377786 25 H 5.021128 4.994420 6.426343 5.651631 4.601146 26 H 3.658847 5.645079 7.242248 5.627980 5.371196 27 H 3.596859 4.330875 5.886267 4.033276 4.416124 28 H 7.800278 4.914329 5.705166 5.695817 5.423098 29 H 6.607894 5.354440 6.433195 4.856846 6.198549 30 H 7.112401 6.104096 7.277440 6.874269 6.041587 31 H 3.435084 2.869420 4.122680 3.415144 1.594556 32 H 0.974774 5.812979 7.196990 5.223827 5.211213 33 H 7.400509 2.157690 0.973733 3.344140 2.723128 34 H 4.231098 2.182903 3.357448 0.998856 2.724993 21 22 23 24 25 21 H 0.000000 22 H 2.440690 0.000000 23 H 3.753327 2.576957 0.000000 24 H 3.943187 4.308727 2.539245 0.000000 25 H 3.641478 4.874366 4.250837 2.603358 0.000000 26 H 3.691282 5.341347 4.625326 2.565262 2.444527 27 H 2.154108 4.060650 4.116866 3.051125 3.060410 28 H 3.710184 2.791341 2.587190 3.629643 3.623458 29 H 2.872683 2.394339 2.366997 3.448530 4.947808 30 H 4.619914 4.747780 3.430347 2.493741 2.150140 31 H 3.858955 6.079029 7.201429 6.367833 4.442366 32 H 5.282059 7.653391 8.182616 6.789739 5.876848 33 H 4.618859 5.317694 7.435577 7.991742 6.553184 34 H 2.440694 4.438091 6.146421 6.116818 5.345656 26 27 28 29 30 26 H 0.000000 27 H 1.776232 0.000000 28 H 5.218189 4.754461 0.000000 29 H 4.336313 3.154191 4.212476 0.000000 30 H 4.036015 4.518587 2.567887 5.107645 0.000000 31 H 4.775074 4.134030 6.267695 6.604269 6.289833 32 H 4.367574 4.067976 8.443750 6.865341 7.927536 33 H 7.639054 6.436671 5.831878 7.121948 7.337898 34 H 4.983325 3.421164 5.962034 4.752601 6.794340 31 32 33 34 31 H 0.000000 32 H 3.919308 0.000000 33 H 4.258639 7.686962 0.000000 34 H 3.020037 4.246815 4.128333 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.074105 0.760205 0.155452 2 6 0 2.538539 0.819044 0.608667 3 6 0 2.994364 -0.637129 0.904791 4 6 0 2.708556 -1.563218 -0.300602 5 6 0 1.270374 -1.408776 -0.835803 6 6 0 0.191910 -2.129410 -0.024308 7 8 0 0.582929 2.055420 -0.173782 8 8 0 3.390667 1.461900 -0.304180 9 8 0 2.308366 -1.196316 2.019154 10 8 0 3.655055 -1.179187 -1.307805 11 8 0 0.948540 -0.034440 -1.011637 12 8 0 -1.049972 -1.902050 -0.722473 13 15 0 -2.374357 -1.425136 0.068793 14 8 0 -3.185727 -0.587993 -1.020130 15 8 0 -2.121070 -0.728971 1.367461 16 8 0 -3.236216 -2.797697 0.233403 17 15 0 -1.038233 2.253658 -0.070768 18 8 0 -1.160041 3.866828 -0.064460 19 8 0 -1.461615 1.905847 1.433178 20 8 0 -1.804657 1.562458 -1.146272 21 1 0 0.460988 0.350437 0.966420 22 1 0 2.585652 1.410156 1.531895 23 1 0 4.080831 -0.636530 1.066896 24 1 0 2.884809 -2.605627 -0.000789 25 1 0 1.227370 -1.825911 -1.850765 26 1 0 0.391120 -3.207184 -0.015422 27 1 0 0.125606 -1.777070 1.004028 28 1 0 3.564759 0.813062 -1.012984 29 1 0 2.456648 -0.623734 2.788680 30 1 0 3.322011 -1.464239 -2.174457 31 1 0 -2.669797 0.230355 -1.286424 32 1 0 -3.828944 -2.730990 1.004382 33 1 0 -1.177679 4.206992 -0.976673 34 1 0 -1.831687 0.981779 1.515996 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3724638 0.2648625 0.1859350 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2347.9645198098 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.59965162 A.U. after 12 cycles Convg = 0.5738D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.029598100 RMS 0.005946751 Step number 18 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.20D+00 RLast= 4.04D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00436 0.00647 0.00660 0.01034 0.01236 Eigenvalues --- 0.01333 0.01747 0.02803 0.02923 0.03513 Eigenvalues --- 0.03994 0.04188 0.04470 0.04697 0.04710 Eigenvalues --- 0.04853 0.05173 0.05403 0.05509 0.05539 Eigenvalues --- 0.05636 0.05868 0.06269 0.06492 0.06721 Eigenvalues --- 0.06968 0.07067 0.07346 0.07454 0.08755 Eigenvalues --- 0.10025 0.10435 0.11467 0.11762 0.13005 Eigenvalues --- 0.13582 0.13939 0.14559 0.14776 0.14952 Eigenvalues --- 0.15501 0.15612 0.16001 0.16012 0.16047 Eigenvalues --- 0.16058 0.16207 0.16410 0.16579 0.17412 Eigenvalues --- 0.18842 0.19472 0.20992 0.21448 0.21565 Eigenvalues --- 0.22194 0.22514 0.25285 0.25641 0.26277 Eigenvalues --- 0.26401 0.26984 0.27583 0.28591 0.34079 Eigenvalues --- 0.34280 0.34338 0.34396 0.34398 0.34407 Eigenvalues --- 0.34743 0.34996 0.38206 0.41337 0.41458 Eigenvalues --- 0.41832 0.48214 0.51144 0.51369 0.51630 Eigenvalues --- 0.54466 0.57193 0.73340 0.75560 0.77102 Eigenvalues --- 0.77337 0.81351 0.88228 0.92588 0.96806 Eigenvalues --- 0.99458 1.00267 1.00909 1.04209 1.14284 Eigenvalues --- 3.961051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.93432 0.15872 -0.99091 0.89787 Cosine: 0.729 > 0.710 Length: 1.042 GDIIS step was calculated using 4 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.05193024 RMS(Int)= 0.00535851 Iteration 2 RMS(Cart)= 0.00531190 RMS(Int)= 0.00015374 Iteration 3 RMS(Cart)= 0.00011171 RMS(Int)= 0.00010432 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010432 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89901 -0.00312 -0.00254 -0.00624 -0.00890 2.89011 R2 2.69061 0.00002 -0.00276 -0.00581 -0.00857 2.68204 R3 2.67870 0.00252 -0.00289 0.00078 -0.00218 2.67651 R4 2.07138 0.00016 0.00009 0.00032 0.00042 2.07179 R5 2.93724 -0.00496 0.00237 -0.00112 0.00130 2.93854 R6 2.65416 0.00205 -0.00108 0.00519 0.00410 2.65826 R7 2.07352 0.00086 0.00237 0.00246 0.00483 2.07836 R8 2.92285 -0.00569 -0.00003 -0.00667 -0.00661 2.91624 R9 2.68919 0.00051 0.00167 0.00157 0.00324 2.69242 R10 2.07585 0.00011 0.00080 0.00009 0.00089 2.07674 R11 2.91451 0.00129 -0.00074 -0.00199 -0.00262 2.91189 R12 2.71082 -0.00030 -0.00370 -0.00374 -0.00744 2.70338 R13 2.07661 0.00037 0.00106 0.00112 0.00218 2.07879 R14 2.89129 0.00896 0.00548 0.01175 0.01723 2.90853 R15 2.68799 0.00936 -0.00058 0.00667 0.00602 2.69401 R16 2.07526 0.00010 -0.00050 -0.00034 -0.00084 2.07442 R17 2.72632 0.00130 -0.00692 0.00376 -0.00316 2.72316 R18 2.07126 -0.00032 -0.00033 -0.00081 -0.00114 2.07012 R19 2.05799 0.00039 0.00249 -0.00092 0.00158 2.05957 R20 3.09251 -0.01003 -0.00995 -0.00069 -0.01064 3.08187 R21 1.84546 -0.00066 -0.00087 -0.00217 -0.00304 1.84242 R22 1.83411 -0.00062 -0.00015 -0.00080 -0.00096 1.83316 R23 1.83533 -0.00106 -0.00036 -0.00177 -0.00214 1.83319 R24 3.05151 -0.00590 -0.00889 -0.00611 -0.01499 3.03652 R25 3.01462 -0.01607 -0.00137 -0.00706 -0.00842 3.00620 R26 2.82534 0.00560 -0.00359 0.00324 -0.00035 2.82499 R27 3.07847 -0.01314 -0.00866 -0.00670 -0.01536 3.06311 R28 1.89613 -0.00114 -0.00812 0.00089 -0.00723 1.88890 R29 1.84206 -0.00278 -0.00185 -0.00011 -0.00196 1.84010 R30 3.05715 -0.01125 -0.00574 -0.00439 -0.01013 3.04702 R31 3.02479 -0.01201 -0.00250 -0.00720 -0.00970 3.01509 R32 2.81681 -0.00244 -0.00228 0.00256 0.00028 2.81709 R33 1.84009 -0.00184 -0.00125 0.00034 -0.00091 1.83918 R34 1.88756 0.00153 -0.01031 0.00434 -0.00596 1.88160 A1 1.94199 -0.01830 -0.00184 -0.00624 -0.00792 1.93407 A2 1.92762 0.00282 0.00252 0.00640 0.00884 1.93646 A3 1.90680 0.00237 -0.00555 -0.00721 -0.01284 1.89396 A4 1.86400 0.01053 0.00112 -0.00205 -0.00092 1.86308 A5 1.89461 0.00686 0.00233 0.00964 0.01193 1.90654 A6 1.92840 -0.00426 0.00159 -0.00030 0.00135 1.92975 A7 1.87580 0.00316 0.00120 -0.00137 -0.00042 1.87538 A8 1.98745 -0.00292 -0.00944 -0.00768 -0.01722 1.97023 A9 1.88622 0.00020 -0.00371 -0.00433 -0.00808 1.87814 A10 1.95487 -0.00125 0.00416 -0.00761 -0.00317 1.95170 A11 1.90902 -0.00111 -0.00302 0.00136 -0.00136 1.90765 A12 1.84858 0.00189 0.01015 0.02013 0.03033 1.87891 A13 1.93722 -0.00058 0.01380 0.00237 0.01626 1.95348 A14 1.95622 0.00273 -0.00596 0.00561 -0.00029 1.95594 A15 1.89405 -0.00197 0.00016 -0.01058 -0.01043 1.88363 A16 1.86076 -0.00225 -0.00580 -0.00728 -0.01312 1.84764 A17 1.87349 0.00163 -0.00102 0.00481 0.00385 1.87734 A18 1.94060 0.00044 -0.00100 0.00538 0.00443 1.94503 A19 1.96362 0.00264 0.00025 -0.00225 -0.00162 1.96199 A20 1.83897 -0.00211 0.00740 -0.00931 -0.00190 1.83707 A21 1.90256 -0.00138 -0.00770 -0.00765 -0.01535 1.88721 A22 1.92284 0.00148 0.00236 -0.00092 0.00139 1.92423 A23 1.91690 -0.00171 -0.00283 0.00833 0.00545 1.92234 A24 1.91738 0.00108 0.00046 0.01146 0.01186 1.92923 A25 2.01095 -0.01785 -0.00433 0.00505 0.00087 2.01181 A26 1.92904 -0.00364 0.00160 -0.01235 -0.01100 1.91804 A27 1.89568 0.00350 -0.00096 -0.00391 -0.00504 1.89064 A28 1.94031 0.02043 0.00136 0.02262 0.02398 1.96429 A29 1.85843 0.00259 0.00442 -0.00546 -0.00099 1.85744 A30 1.81717 -0.00382 -0.00174 -0.00778 -0.00958 1.80760 A31 1.85028 0.02960 0.00036 0.00529 0.00562 1.85590 A32 1.91700 -0.00732 0.00251 0.00405 0.00657 1.92357 A33 1.97290 -0.00603 -0.00620 -0.00296 -0.00914 1.96376 A34 1.89161 -0.01249 0.00405 -0.00526 -0.00126 1.89035 A35 1.93217 -0.00669 0.00089 0.00328 0.00419 1.93636 A36 1.89815 0.00271 -0.00120 -0.00429 -0.00541 1.89274 A37 2.02348 0.02661 0.01483 -0.00573 0.00910 2.03258 A38 1.85020 0.00239 0.00121 0.02987 0.03108 1.88128 A39 1.89168 -0.00048 0.00046 -0.00254 -0.00208 1.88960 A40 1.89832 -0.00030 -0.00320 -0.00591 -0.00911 1.88921 A41 2.00404 -0.00397 -0.00561 -0.01031 -0.01618 1.98787 A42 2.11228 -0.00232 0.00762 0.02487 0.03250 2.14478 A43 1.81074 0.00643 -0.00674 -0.00372 -0.01045 1.80029 A44 2.00888 -0.00262 0.00401 -0.00271 0.00129 2.01017 A45 1.80759 -0.00352 -0.00408 -0.00199 -0.00604 1.80154 A46 2.02053 0.00410 0.00220 0.00742 0.00960 2.03014 A47 1.81526 -0.00545 -0.00100 0.00071 -0.00020 1.81506 A48 1.97596 0.00044 0.00380 -0.00049 0.00330 1.97927 A49 1.92583 -0.00270 -0.00720 -0.00897 -0.01617 1.90966 A50 1.92193 -0.00126 0.00239 -0.00463 -0.00225 1.91968 A51 1.76769 -0.00101 0.00024 0.00113 0.00133 1.76902 A52 1.87010 -0.00036 -0.02308 -0.02403 -0.04719 1.82291 A53 1.99081 -0.00213 0.01269 -0.00340 0.00938 2.00018 A54 1.76511 0.00372 0.00631 0.01018 0.01637 1.78149 A55 2.01140 -0.00377 -0.00346 0.00233 -0.00109 2.01031 A56 2.02770 0.00363 0.00485 0.01241 0.01701 2.04471 A57 1.92416 0.00064 0.00441 0.00213 0.00654 1.93070 A58 1.95727 -0.00369 0.01040 -0.00011 0.01029 1.96756 D1 -3.11372 -0.00095 0.00757 0.01224 0.01986 -3.09386 D2 -0.93774 -0.00219 0.00784 -0.00393 0.00387 -0.93387 D3 1.11090 -0.00144 0.01228 0.01367 0.02593 1.13683 D4 -1.04672 0.00238 0.00941 0.00985 0.01933 -1.02739 D5 1.12927 0.00114 0.00967 -0.00632 0.00334 1.13261 D6 -3.10528 0.00189 0.01412 0.01128 0.02540 -3.07988 D7 1.07783 0.00044 0.00938 0.00885 0.01822 1.09604 D8 -3.02937 -0.00080 0.00965 -0.00732 0.00223 -3.02714 D9 -0.98073 -0.00005 0.01410 0.01028 0.02429 -0.95645 D10 -2.71742 -0.00672 0.01480 -0.01692 -0.00208 -2.71950 D11 1.46089 -0.00618 0.01210 -0.01981 -0.00768 1.45321 D12 -0.61857 -0.01062 0.00833 -0.02345 -0.01519 -0.63376 D13 1.13099 -0.00301 0.01469 0.01004 0.02442 1.15541 D14 -3.03816 -0.01708 0.01459 0.00490 0.01933 -3.01882 D15 -0.98075 -0.00503 0.01892 0.01507 0.03382 -0.94693 D16 0.92326 -0.00231 -0.02931 -0.01032 -0.03945 0.88381 D17 -1.15526 -0.00088 -0.02728 -0.00644 -0.03363 -1.18889 D18 2.97802 -0.00186 -0.02229 -0.00954 -0.03175 2.94627 D19 -1.27225 -0.00003 -0.02089 0.00564 -0.01520 -1.28745 D20 2.93241 0.00140 -0.01886 0.00953 -0.00938 2.92303 D21 0.78251 0.00041 -0.01387 0.00642 -0.00750 0.77501 D22 2.96699 -0.00091 -0.03447 -0.01550 -0.04998 2.91701 D23 0.88847 0.00052 -0.03245 -0.01162 -0.04416 0.84430 D24 -1.26144 -0.00046 -0.02746 -0.01472 -0.04228 -1.30372 D25 -1.36299 0.00000 -0.28796 0.06113 -0.22669 -1.58969 D26 0.77002 0.00102 -0.29028 0.04757 -0.24241 0.52761 D27 2.84991 0.00016 -0.28375 0.05753 -0.22666 2.62325 D28 -0.84799 -0.00322 0.02981 -0.01298 0.01692 -0.83106 D29 1.24749 -0.00129 0.03773 -0.02130 0.01651 1.26400 D30 -2.97871 -0.00183 0.03842 -0.01668 0.02179 -2.95692 D31 1.28700 -0.00166 0.02708 -0.00937 0.01770 1.30470 D32 -2.90071 0.00027 0.03499 -0.01769 0.01728 -2.88342 D33 -0.84372 -0.00028 0.03568 -0.01307 0.02257 -0.82116 D34 -2.91522 -0.00149 0.02240 -0.00443 0.01796 -2.89726 D35 -0.81974 0.00044 0.03031 -0.01274 0.01754 -0.80220 D36 1.23725 -0.00011 0.03100 -0.00812 0.02282 1.26007 D37 -0.99959 -0.00036 0.00874 -0.02437 -0.01551 -1.01510 D38 -3.12256 0.00020 -0.00078 -0.02586 -0.02673 3.13389 D39 1.12384 -0.00067 0.00424 -0.03020 -0.02599 1.09785 D40 -1.37307 -0.00458 -0.01002 0.00473 -0.00536 -1.37843 D41 0.84449 0.00570 -0.01042 0.02932 0.01882 0.86331 D42 2.82779 0.00116 -0.01225 0.01130 -0.00099 2.82680 D43 2.86384 -0.00457 -0.02128 0.01839 -0.00288 2.86096 D44 -1.20179 0.00571 -0.02168 0.04297 0.02131 -1.18049 D45 0.78151 0.00117 -0.02351 0.02496 0.00150 0.78301 D46 0.74951 -0.00576 -0.02149 -0.00067 -0.02220 0.72732 D47 2.96707 0.00452 -0.02188 0.02392 0.00198 2.96905 D48 -1.33281 -0.00002 -0.02372 0.00590 -0.01782 -1.35064 D49 -2.76579 -0.00218 -0.07199 -0.04796 -0.11995 -2.88574 D50 -0.64361 0.00053 -0.06555 -0.05675 -0.12228 -0.76589 D51 1.47043 0.00006 -0.06716 -0.03955 -0.10674 1.36369 D52 -3.10106 0.00661 -0.04413 0.00687 -0.03726 -3.13832 D53 -1.06093 0.00449 -0.03794 0.00563 -0.03226 -1.09319 D54 1.06241 -0.00146 -0.04176 0.00100 -0.04075 1.02166 D55 0.97029 0.00863 -0.04387 -0.00008 -0.04399 0.92630 D56 3.01041 0.00652 -0.03768 -0.00132 -0.03899 2.97143 D57 -1.14943 0.00057 -0.04150 -0.00594 -0.04748 -1.19691 D58 -0.99824 0.00184 -0.04491 0.00111 -0.04383 -1.04207 D59 1.04188 -0.00028 -0.03872 -0.00013 -0.03882 1.00306 D60 -3.11796 -0.00623 -0.04254 -0.00476 -0.04731 3.11792 D61 -0.99982 0.00006 -0.01260 -0.02452 -0.03726 -1.03708 D62 1.25627 -0.01041 -0.01598 -0.00961 -0.02576 1.23051 D63 -3.03247 -0.00024 -0.01120 -0.00996 -0.02135 -3.05382 D64 -2.31295 -0.00408 -0.05710 0.04101 -0.01612 -2.32907 D65 1.91312 -0.00491 -0.06226 0.03613 -0.02614 1.88697 D66 -0.16727 0.00347 -0.06393 0.04268 -0.02122 -0.18849 D67 2.85772 -0.00521 0.01561 -0.01157 0.00420 2.86192 D68 1.01600 -0.00876 0.01545 -0.01603 -0.00037 1.01563 D69 -1.25379 -0.01168 0.01916 -0.00981 0.00897 -1.24482 D70 2.63625 0.01152 0.10004 -0.01018 0.08996 2.72621 D71 0.41087 0.00298 0.09992 -0.01505 0.08485 0.49572 D72 -1.75530 0.00658 0.09571 -0.01133 0.08431 -1.67099 D73 -1.12403 -0.00538 -0.02353 -0.02036 -0.04388 -1.16792 D74 1.09408 -0.00095 -0.02223 -0.02183 -0.04407 1.05000 D75 -3.00995 -0.00191 -0.01658 -0.01717 -0.03374 -3.04369 D76 2.70149 -0.00307 0.02653 -0.01146 0.01507 2.71656 D77 -1.69344 0.00087 0.01757 -0.01593 0.00165 -1.69178 D78 0.51402 0.00238 0.02215 -0.00642 0.01571 0.52973 D79 1.49856 -0.00191 -0.01444 0.02383 0.00943 1.50798 D80 -2.86086 -0.00152 -0.03717 0.00163 -0.03555 -2.89641 D81 -0.65912 0.00352 -0.02844 0.02595 -0.00251 -0.66163 D82 -1.74000 0.00050 -0.19384 0.07821 -0.11536 -1.85536 D83 2.69964 0.00031 -0.18891 0.08014 -0.10879 2.59085 D84 0.50877 0.00015 -0.19259 0.06225 -0.13060 0.37817 Item Value Threshold Converged? Maximum Force 0.029598 0.002500 NO RMS Force 0.005947 0.001667 NO Maximum Displacement 0.374229 0.010000 NO RMS Displacement 0.054411 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529379 0.000000 3 C 2.486659 1.555008 0.000000 4 C 2.869917 2.567430 1.543208 0.000000 5 C 2.382071 2.948125 2.563056 1.540904 0.000000 6 C 3.028890 3.825851 3.313128 2.601541 1.539127 7 O 1.419275 2.428157 3.760626 4.187408 3.582677 8 O 2.447669 1.406690 2.454226 3.123184 3.623607 9 O 2.988849 2.472390 1.424769 2.369254 3.038410 10 O 3.533794 3.005775 2.364286 1.430566 2.438618 11 O 1.416350 2.427780 2.860390 2.429379 1.425609 12 O 3.485882 4.674284 4.527483 3.805167 2.386022 13 P 4.089200 5.424729 5.497619 5.116782 3.779691 14 O 4.681304 6.168725 6.514829 6.052915 4.570584 15 O 3.731619 4.959282 5.164760 5.216416 4.138872 16 O 5.559649 6.774920 6.577456 6.058436 4.814720 17 P 2.595492 3.900772 5.055618 5.343492 4.382196 18 O 3.825561 4.817803 6.192176 6.654769 5.842048 19 O 3.002375 4.151116 5.104273 5.632587 4.790733 20 O 3.265734 4.741327 5.668712 5.551140 4.283404 21 H 1.096346 2.146142 2.713893 3.193891 2.617043 22 H 2.136897 1.099819 2.181326 3.499732 3.898984 23 H 3.427299 2.162780 1.098965 2.147738 3.476573 24 H 3.813990 3.495802 2.155935 1.100047 2.179881 25 H 3.265280 3.851849 3.474376 2.154780 1.097734 26 H 4.039786 4.630158 3.803988 2.883423 2.175781 27 H 2.860988 3.561408 3.074221 2.885308 2.200323 28 H 2.860667 1.940971 2.416699 2.663839 3.332912 29 H 3.316773 2.621975 1.958924 3.226777 3.893396 30 H 3.987858 3.760934 3.209446 1.963798 2.482092 31 H 4.130501 5.654236 6.204975 5.821232 4.354490 32 H 6.056714 7.255365 7.096982 6.741432 5.568455 33 H 4.269112 5.256853 6.653908 6.977836 6.120590 34 H 3.237535 4.481430 5.170459 5.538421 4.574063 6 7 8 9 10 6 C 0.000000 7 O 4.207630 0.000000 8 O 4.832964 2.838097 0.000000 9 O 3.085307 4.298838 3.693810 0.000000 10 O 3.818520 4.588101 2.876106 3.573873 0.000000 11 O 2.466544 2.275704 2.940349 3.534517 2.930141 12 O 1.441032 4.283614 5.580966 4.374940 4.808493 13 P 2.678268 4.580514 6.464790 5.085291 6.209760 14 O 3.855309 4.761771 6.988204 6.348826 6.913145 15 O 3.092959 4.159680 6.151220 4.548629 6.411709 16 O 3.457460 6.176636 7.865925 5.975960 7.217748 17 P 4.558050 1.630854 4.466362 5.276039 5.922667 18 O 6.146351 2.509033 5.100444 6.505244 7.058235 19 O 4.547131 2.550204 5.083299 4.901625 6.503681 20 O 4.367767 2.627976 5.237199 5.918981 6.089943 21 H 2.662439 2.059526 3.363904 2.647346 4.189341 22 H 4.521773 2.699885 2.031437 2.649749 4.017740 23 H 4.316345 4.561650 2.585640 2.093434 2.461800 24 H 2.737842 5.187392 4.128403 2.488771 2.088242 25 H 2.128221 4.267113 4.251377 4.055301 2.564119 26 H 1.095461 5.273098 5.591979 3.467738 4.072880 27 H 1.089877 4.064122 4.784850 2.453995 4.246689 28 H 4.707620 3.455120 0.974968 3.812096 2.049934 29 H 3.916198 4.447507 3.846483 0.970065 4.290056 30 H 3.872861 4.963112 3.584832 4.305034 0.970084 31 H 3.951794 3.991854 6.352150 6.210790 6.555156 32 H 4.164962 6.607673 8.420810 6.355724 7.965339 33 H 6.565223 2.895711 5.322707 7.118984 7.220005 34 H 4.032060 3.138505 5.546999 4.786183 6.551706 11 12 13 14 15 11 O 0.000000 12 O 2.768263 0.000000 13 P 3.811029 1.606856 0.000000 14 O 4.254339 2.505124 1.590811 0.000000 15 O 3.992401 2.619230 1.494919 2.621867 0.000000 16 O 5.184406 2.529973 1.620930 2.530872 2.605221 17 P 3.166943 4.164079 3.925367 3.766322 3.471466 18 O 4.522623 5.763563 5.432247 5.069113 4.874032 19 O 3.894236 4.293475 3.664559 3.930712 2.649116 20 O 3.188913 3.559801 3.329519 2.679010 3.447806 21 H 2.073408 3.131729 3.444659 4.294776 2.823366 22 H 3.350571 5.350483 5.850355 6.642533 5.113190 23 H 3.789263 5.573986 6.589346 7.602077 6.239248 24 H 3.372641 4.077324 5.406542 6.501181 5.560853 25 H 1.992894 2.576064 4.135613 4.691523 4.813603 26 H 3.395683 2.066013 3.292133 4.518570 3.849250 27 H 2.836237 2.094578 2.732287 4.114491 2.596838 28 H 2.906518 5.517356 6.605841 7.138987 6.483780 29 H 4.158673 5.109042 5.614542 6.866551 4.843815 30 H 3.058672 4.681454 6.187482 6.762314 6.610002 31 H 3.746226 2.723632 2.141722 0.999561 2.848485 32 H 5.869290 3.358696 2.157478 3.004945 2.653880 33 H 4.739209 6.095642 5.879053 5.309859 5.530549 34 H 3.913902 3.663863 2.809356 3.258675 1.689279 16 17 18 19 20 16 O 0.000000 17 P 5.527833 0.000000 18 O 6.996997 1.612412 0.000000 19 O 5.123086 1.595518 2.494313 0.000000 20 O 4.859650 1.490741 2.620634 2.634189 0.000000 21 H 4.851461 2.655775 4.019516 2.474419 3.350416 22 H 7.202046 4.036139 4.738123 3.987724 5.137695 23 H 7.627414 5.976445 6.977360 6.052148 6.655148 24 H 6.082812 6.236338 7.615418 6.361510 6.380179 25 H 5.020926 4.974021 6.405734 5.584194 4.586982 26 H 3.590386 5.647662 7.239884 5.583833 5.380768 27 H 3.557274 4.385268 5.928375 4.029251 4.494450 28 H 7.919471 5.038628 5.805027 5.735129 5.585840 29 H 6.545199 5.416932 6.485248 4.872322 6.264391 30 H 7.118181 6.164536 7.343958 6.873410 6.100588 31 H 3.416629 2.942900 4.193635 3.424186 1.711196 32 H 0.973736 5.833044 7.213523 5.195767 5.288113 33 H 7.442437 2.156953 0.973252 3.355643 2.723238 34 H 4.182236 2.182874 3.341881 0.995701 2.723532 21 22 23 24 25 21 H 0.000000 22 H 2.410098 0.000000 23 H 3.747149 2.586647 0.000000 24 H 3.916083 4.294220 2.537041 0.000000 25 H 3.613252 4.871899 4.242695 2.609981 0.000000 26 H 3.682586 5.338280 4.667800 2.597593 2.442392 27 H 2.162030 4.020182 4.103997 3.013086 3.062763 28 H 3.791207 2.793616 2.428841 3.641047 3.780882 29 H 2.915427 2.384129 2.361301 3.404020 4.942641 30 H 4.652319 4.825408 3.414762 2.452514 2.175269 31 H 3.913244 6.130927 7.271051 6.423234 4.503926 32 H 5.235460 7.555617 8.144857 6.753843 5.882701 33 H 4.636814 5.309607 7.407944 7.981686 6.543681 34 H 2.483231 4.429946 6.190363 6.140646 5.340164 26 27 28 29 30 26 H 0.000000 27 H 1.772966 0.000000 28 H 5.336695 4.839081 0.000000 29 H 4.360236 3.141273 4.152549 0.000000 30 H 4.030688 4.521205 2.731122 5.098971 0.000000 31 H 4.775891 4.208809 6.551546 6.689128 6.432066 32 H 4.321860 4.045612 8.557282 6.814655 7.939461 33 H 7.646364 6.490531 5.948381 7.172549 7.414816 34 H 5.001964 3.495969 6.088771 4.862200 6.859311 31 32 33 34 31 H 0.000000 32 H 3.891762 0.000000 33 H 4.360488 7.733667 0.000000 34 H 2.973768 4.209385 4.117027 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.078041 0.743023 0.160500 2 6 0 2.526801 0.788682 0.648361 3 6 0 2.985029 -0.678027 0.886781 4 6 0 2.691790 -1.578635 -0.331581 5 6 0 1.255546 -1.401593 -0.860960 6 6 0 0.165225 -2.136541 -0.060983 7 8 0 0.605855 2.047201 -0.140335 8 8 0 3.382012 1.465940 -0.239734 9 8 0 2.307375 -1.278400 1.986920 10 8 0 3.639046 -1.183792 -1.328238 11 8 0 0.968410 -0.015537 -1.030557 12 8 0 -1.084272 -1.846334 -0.717573 13 15 0 -2.405218 -1.397524 0.079707 14 8 0 -3.243700 -0.613407 -1.021560 15 8 0 -2.157632 -0.673639 1.364025 16 8 0 -3.213817 -2.789331 0.270637 17 15 0 -1.008833 2.267674 -0.078200 18 8 0 -1.108149 3.876392 -0.033109 19 8 0 -1.408158 1.866764 1.413606 20 8 0 -1.767181 1.616082 -1.183933 21 1 0 0.457447 0.307974 0.952693 22 1 0 2.539135 1.333246 1.603819 23 1 0 4.073208 -0.671685 1.040244 24 1 0 2.859177 -2.623986 -0.032707 25 1 0 1.212732 -1.800364 -1.882806 26 1 0 0.331460 -3.218601 -0.100323 27 1 0 0.136417 -1.829854 0.984457 28 1 0 3.750358 0.808432 -0.858253 29 1 0 2.474995 -0.741218 2.777087 30 1 0 3.352684 -1.547911 -2.180575 31 1 0 -2.762308 0.226651 -1.269928 32 1 0 -3.808267 -2.726204 1.039277 33 1 0 -1.103969 4.245444 -0.933666 34 1 0 -1.875195 0.988848 1.464187 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3723121 0.2648190 0.1858799 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2347.9786670199 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.59994408 A.U. after 12 cycles Convg = 0.6448D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008598727 RMS 0.001828652 Step number 19 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.45D-01 RLast= 5.72D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00457 0.00650 0.00895 0.01103 0.01211 Eigenvalues --- 0.01334 0.01774 0.02840 0.02940 0.03631 Eigenvalues --- 0.04010 0.04069 0.04478 0.04679 0.04726 Eigenvalues --- 0.04877 0.05075 0.05384 0.05509 0.05587 Eigenvalues --- 0.05701 0.05849 0.06283 0.06491 0.06677 Eigenvalues --- 0.06959 0.07088 0.07424 0.07572 0.08803 Eigenvalues --- 0.10042 0.10593 0.11517 0.11737 0.13163 Eigenvalues --- 0.13481 0.14107 0.14433 0.14728 0.14870 Eigenvalues --- 0.15533 0.15679 0.16009 0.16047 0.16053 Eigenvalues --- 0.16064 0.16330 0.16568 0.16666 0.17565 Eigenvalues --- 0.18776 0.19648 0.20982 0.21273 0.21744 Eigenvalues --- 0.22243 0.22689 0.25296 0.26024 0.26289 Eigenvalues --- 0.26370 0.27078 0.27587 0.28504 0.34073 Eigenvalues --- 0.34270 0.34341 0.34389 0.34399 0.34406 Eigenvalues --- 0.34645 0.34856 0.38286 0.41265 0.41447 Eigenvalues --- 0.41766 0.47840 0.51163 0.51366 0.51625 Eigenvalues --- 0.53978 0.57138 0.71807 0.75704 0.77151 Eigenvalues --- 0.77538 0.81583 0.87931 0.92896 0.96252 Eigenvalues --- 0.99494 1.00272 1.00888 1.03514 1.17518 Eigenvalues --- 3.985661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.70650 0.43088 0.23257 -0.44701 0.07706 Cosine: 0.909 > 0.670 Length: 1.169 GDIIS step was calculated using 5 of the last 19 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.786 Iteration 1 RMS(Cart)= 0.04177313 RMS(Int)= 0.00561133 Iteration 2 RMS(Cart)= 0.00570502 RMS(Int)= 0.00016241 Iteration 3 RMS(Cart)= 0.00012455 RMS(Int)= 0.00009911 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009911 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89011 0.00112 0.00469 -0.00407 0.00070 2.89081 R2 2.68204 -0.00111 -0.00215 -0.00578 -0.00793 2.67411 R3 2.67651 0.00118 0.00470 0.00151 0.00626 2.68278 R4 2.07179 0.00023 0.00031 0.00053 0.00084 2.07263 R5 2.93854 -0.00175 0.00114 -0.00469 -0.00353 2.93501 R6 2.65826 0.00032 -0.00218 0.00261 0.00043 2.65869 R7 2.07836 -0.00039 -0.00373 0.00138 -0.00235 2.07600 R8 2.91624 -0.00330 0.00346 -0.00895 -0.00554 2.91070 R9 2.69242 -0.00008 0.00003 0.00156 0.00159 2.69401 R10 2.07674 0.00031 -0.00157 0.00077 -0.00080 2.07594 R11 2.91189 0.00112 -0.00165 0.00384 0.00212 2.91401 R12 2.70338 0.00107 0.00572 -0.00247 0.00324 2.70662 R13 2.07879 -0.00003 -0.00145 0.00091 -0.00055 2.07824 R14 2.90853 -0.00057 -0.00724 0.00278 -0.00446 2.90407 R15 2.69401 -0.00073 -0.00047 0.00322 0.00274 2.69675 R16 2.07442 0.00046 0.00036 0.00040 0.00075 2.07517 R17 2.72316 -0.00077 0.00041 -0.00008 0.00034 2.72349 R18 2.07012 -0.00021 0.00028 -0.00078 -0.00050 2.06962 R19 2.05957 0.00040 -0.00085 0.00048 -0.00036 2.05920 R20 3.08187 -0.00299 0.00219 -0.00260 -0.00041 3.08146 R21 1.84242 -0.00070 0.00354 -0.00170 0.00184 1.84426 R22 1.83316 -0.00005 0.00031 -0.00050 -0.00019 1.83297 R23 1.83319 -0.00025 0.00121 -0.00126 -0.00005 1.83314 R24 3.03652 -0.00564 0.00110 -0.00840 -0.00730 3.02921 R25 3.00620 -0.00786 -0.00189 -0.00795 -0.00984 2.99636 R26 2.82499 0.00308 0.00021 0.00319 0.00340 2.82838 R27 3.06311 -0.00787 0.00042 -0.00889 -0.00846 3.05465 R28 1.88890 0.00112 -0.00014 0.00029 0.00016 1.88905 R29 1.84010 -0.00160 -0.00106 -0.00069 -0.00175 1.83835 R30 3.04702 -0.00718 -0.00082 -0.00636 -0.00719 3.03983 R31 3.01509 -0.00860 -0.00126 -0.00875 -0.01001 3.00508 R32 2.81709 0.00138 -0.00107 0.00254 0.00146 2.81856 R33 1.83918 -0.00161 -0.00164 -0.00044 -0.00208 1.83710 R34 1.88160 0.00363 0.00431 0.00322 0.00753 1.88913 A1 1.93407 -0.00141 0.00176 -0.00582 -0.00394 1.93013 A2 1.93646 -0.00194 -0.00192 -0.00370 -0.00587 1.93059 A3 1.89396 -0.00005 0.00360 -0.00113 0.00248 1.89644 A4 1.86308 0.00181 0.00108 -0.00035 0.00080 1.86388 A5 1.90654 0.00038 -0.00247 0.00803 0.00556 1.91210 A6 1.92975 0.00126 -0.00218 0.00318 0.00104 1.93080 A7 1.87538 0.00167 0.00436 -0.00359 0.00052 1.87590 A8 1.97023 -0.00107 0.01754 -0.01015 0.00754 1.97776 A9 1.87814 0.00023 -0.00015 0.00389 0.00387 1.88201 A10 1.95170 0.00005 -0.00383 -0.00287 -0.00678 1.94492 A11 1.90765 -0.00172 0.00446 -0.00226 0.00225 1.90990 A12 1.87891 0.00076 -0.02233 0.01528 -0.00704 1.87188 A13 1.95348 -0.00182 -0.00553 -0.00632 -0.01218 1.94130 A14 1.95594 0.00040 0.00125 0.00637 0.00763 1.96357 A15 1.88363 0.00064 0.00239 -0.00458 -0.00205 1.88158 A16 1.84764 0.00176 0.00209 -0.00258 -0.00037 1.84726 A17 1.87734 -0.00065 0.00010 0.00518 0.00537 1.88271 A18 1.94503 -0.00043 -0.00049 0.00201 0.00146 1.94649 A19 1.96199 0.00204 0.00014 -0.00115 -0.00145 1.96054 A20 1.83707 -0.00383 0.00487 -0.01136 -0.00640 1.83067 A21 1.88721 0.00050 0.00682 -0.00445 0.00251 1.88972 A22 1.92423 0.00182 -0.00680 0.00565 -0.00105 1.92318 A23 1.92234 -0.00110 0.00077 0.00542 0.00642 1.92876 A24 1.92923 0.00048 -0.00570 0.00517 -0.00060 1.92864 A25 2.01181 -0.00153 0.00534 -0.00331 0.00215 2.01396 A26 1.91804 -0.00063 -0.00231 0.00351 0.00090 1.91894 A27 1.89064 0.00069 0.00101 0.00008 0.00114 1.89178 A28 1.96429 0.00253 -0.00904 0.00992 0.00109 1.96538 A29 1.85744 -0.00088 0.00114 -0.00673 -0.00569 1.85175 A30 1.80760 -0.00008 0.00433 -0.00448 -0.00010 1.80750 A31 1.85590 0.00006 -0.00293 -0.00247 -0.00539 1.85051 A32 1.92357 -0.00126 0.00042 0.00260 0.00305 1.92662 A33 1.96376 0.00071 0.00461 -0.00558 -0.00098 1.96277 A34 1.89035 -0.00052 -0.00128 0.00284 0.00162 1.89197 A35 1.93636 0.00064 -0.00145 0.00212 0.00063 1.93699 A36 1.89274 0.00031 0.00036 0.00079 0.00113 1.89387 A37 2.03258 0.00513 0.00529 0.00942 0.01470 2.04728 A38 1.88128 -0.00280 -0.01905 0.00825 -0.01080 1.87048 A39 1.88960 0.00011 -0.00015 -0.00053 -0.00067 1.88892 A40 1.88921 0.00275 0.00071 0.00316 0.00387 1.89308 A41 1.98787 0.00095 0.00490 -0.00287 0.00160 1.98947 A42 2.14478 0.00087 -0.00532 0.00295 -0.00238 2.14240 A43 1.80029 0.00046 0.00865 0.00372 0.01237 1.81266 A44 2.01017 -0.00021 -0.00430 -0.00537 -0.00970 2.00047 A45 1.80154 0.00039 0.00393 -0.00133 0.00259 1.80413 A46 2.03014 0.00063 -0.00345 0.00422 0.00080 2.03094 A47 1.81506 0.00077 -0.00216 0.00406 0.00190 1.81696 A48 1.97927 -0.00182 -0.00121 -0.00454 -0.00575 1.97351 A49 1.90966 -0.00082 0.01491 -0.01242 0.00248 1.91215 A50 1.91968 0.00039 0.00254 0.00099 0.00353 1.92322 A51 1.76902 -0.00063 -0.00254 -0.00118 -0.00378 1.76524 A52 1.82291 0.00151 0.02610 -0.01183 0.01423 1.83714 A53 2.00018 0.00071 -0.00875 -0.00004 -0.00888 1.99130 A54 1.78149 -0.00015 -0.01019 0.00563 -0.00443 1.77705 A55 2.01031 -0.00107 0.00191 -0.00269 -0.00069 2.00962 A56 2.04471 -0.00033 -0.00484 0.00872 0.00398 2.04869 A57 1.93070 0.00011 -0.00099 0.00285 0.00186 1.93256 A58 1.96756 -0.00141 0.00217 -0.00581 -0.00364 1.96392 D1 -3.09386 -0.00104 0.00562 -0.01408 -0.00854 -3.10241 D2 -0.93387 -0.00049 0.01516 -0.02701 -0.01181 -0.94568 D3 1.13683 -0.00002 -0.00193 -0.01158 -0.01349 1.12334 D4 -1.02739 -0.00093 0.00686 -0.02061 -0.01376 -1.04115 D5 1.13261 -0.00038 0.01640 -0.03354 -0.01703 1.11558 D6 -3.07988 0.00008 -0.00069 -0.01811 -0.01871 -3.09858 D7 1.09604 -0.00062 0.00527 -0.01973 -0.01455 1.08150 D8 -3.02714 -0.00007 0.01481 -0.03266 -0.01782 -3.04496 D9 -0.95645 0.00039 -0.00227 -0.01723 -0.01949 -0.97594 D10 -2.71950 0.00061 -0.01016 -0.00985 -0.02010 -2.73960 D11 1.45321 0.00266 -0.00952 -0.00178 -0.01121 1.44200 D12 -0.63376 -0.00008 -0.00621 -0.00973 -0.01595 -0.64971 D13 1.15541 -0.00135 -0.00906 -0.00143 -0.01065 1.14476 D14 -3.01882 -0.00306 -0.00737 -0.01087 -0.01831 -3.03713 D15 -0.94693 -0.00084 -0.01088 0.00031 -0.01058 -0.95750 D16 0.88381 0.00188 0.00444 0.02546 0.02974 0.91355 D17 -1.18889 0.00060 0.00472 0.02873 0.03339 -1.15550 D18 2.94627 0.00043 0.00284 0.02523 0.02799 2.97426 D19 -1.28745 0.00203 -0.01829 0.04265 0.02433 -1.26312 D20 2.92303 0.00075 -0.01801 0.04592 0.02798 2.95101 D21 0.77501 0.00058 -0.01989 0.04243 0.02258 0.79759 D22 2.91701 0.00217 0.00896 0.02690 0.03580 2.95281 D23 0.84430 0.00089 0.00923 0.03017 0.03945 0.88376 D24 -1.30372 0.00072 0.00736 0.02668 0.03406 -1.26966 D25 -1.58969 0.00224 0.16595 0.06938 0.23546 -1.35423 D26 0.52761 0.00368 0.18162 0.05521 0.23657 0.76417 D27 2.62325 0.00208 0.17010 0.06059 0.23083 2.85408 D28 -0.83106 -0.00056 -0.01186 -0.01278 -0.02460 -0.85566 D29 1.26400 0.00036 -0.01691 -0.01376 -0.03069 1.23331 D30 -2.95692 -0.00082 -0.01775 -0.01579 -0.03348 -2.99039 D31 1.30470 0.00002 -0.01229 -0.01038 -0.02264 1.28205 D32 -2.88342 0.00093 -0.01735 -0.01136 -0.02874 -2.91216 D33 -0.82116 -0.00024 -0.01819 -0.01339 -0.03153 -0.85268 D34 -2.89726 0.00012 -0.01170 -0.00679 -0.01842 -2.91569 D35 -0.80220 0.00103 -0.01675 -0.00777 -0.02452 -0.82671 D36 1.26007 -0.00015 -0.01759 -0.00980 -0.02731 1.23276 D37 -1.01510 -0.00063 -0.00648 -0.02379 -0.03046 -1.04556 D38 3.13389 0.00020 -0.00181 -0.01808 -0.01972 3.11417 D39 1.09785 0.00017 -0.00290 -0.02378 -0.02666 1.07119 D40 -1.37843 -0.00236 0.02112 -0.01728 0.00384 -1.37459 D41 0.86331 -0.00070 0.01117 -0.00317 0.00797 0.87128 D42 2.82680 -0.00075 0.01555 -0.00662 0.00892 2.83572 D43 2.86096 -0.00004 0.01944 -0.00605 0.01340 2.87436 D44 -1.18049 0.00162 0.00949 0.00806 0.01753 -1.16296 D45 0.78301 0.00157 0.01387 0.00461 0.01848 0.80148 D46 0.72732 -0.00113 0.03049 -0.01993 0.01055 0.73787 D47 2.96905 0.00054 0.02054 -0.00582 0.01468 2.98374 D48 -1.35064 0.00048 0.02492 -0.00927 0.01563 -1.33501 D49 -2.88574 -0.00048 0.03725 -0.04397 -0.00648 -2.89222 D50 -0.76589 0.00066 0.03671 -0.04907 -0.01258 -0.77847 D51 1.36369 0.00082 0.02940 -0.03498 -0.00559 1.35810 D52 -3.13832 0.00171 0.01837 0.00093 0.01919 -3.11914 D53 -1.09319 0.00047 0.01554 0.00425 0.01963 -1.07356 D54 1.02166 0.00046 0.01940 0.00331 0.02257 1.04423 D55 0.92630 0.00165 0.02498 -0.01011 0.01502 0.94132 D56 2.97143 0.00041 0.02215 -0.00678 0.01547 2.98690 D57 -1.19691 0.00040 0.02602 -0.00773 0.01840 -1.17850 D58 -1.04207 0.00100 0.02364 -0.00582 0.01786 -1.02421 D59 1.00306 -0.00023 0.02081 -0.00250 0.01831 1.02137 D60 3.11792 -0.00025 0.02467 -0.00344 0.02124 3.13916 D61 -1.03708 0.00191 -0.00204 0.01291 0.01095 -1.02612 D62 1.23051 0.00137 -0.00404 0.01950 0.01554 1.24605 D63 -3.05382 0.00144 -0.00442 0.01358 0.00930 -3.04452 D64 -2.32907 -0.00136 0.01135 0.04872 0.06006 -2.26901 D65 1.88697 0.00035 0.01298 0.04555 0.05855 1.94552 D66 -0.18849 -0.00008 0.01424 0.04156 0.05579 -0.13271 D67 2.86192 0.00136 -0.00269 0.00419 0.00139 2.86331 D68 1.01563 0.00130 0.00154 0.00188 0.00340 1.01903 D69 -1.24482 0.00000 -0.00710 0.00003 -0.00695 -1.25177 D70 2.72621 -0.00127 -0.03907 -0.00952 -0.04863 2.67758 D71 0.49572 -0.00230 -0.03854 -0.01429 -0.05279 0.44292 D72 -1.67099 -0.00017 -0.03728 -0.00438 -0.04166 -1.71265 D73 -1.16792 -0.00132 0.00803 -0.02998 -0.02198 -1.18989 D74 1.05000 -0.00080 0.00698 -0.03119 -0.02417 1.02583 D75 -3.04369 -0.00214 0.00151 -0.03111 -0.02961 -3.07330 D76 2.71656 -0.00060 -0.01525 -0.00969 -0.02493 2.69163 D77 -1.69178 0.00028 -0.00525 -0.00479 -0.01004 -1.70183 D78 0.52973 0.00048 -0.01193 0.00060 -0.01133 0.51839 D79 1.50798 -0.00043 0.00118 0.01285 0.01400 1.52199 D80 -2.89641 0.00095 0.02520 0.00154 0.02676 -2.86965 D81 -0.66163 -0.00027 0.01276 0.01525 0.02802 -0.63362 D82 -1.85536 0.00093 0.07777 0.02890 0.10662 -1.74874 D83 2.59085 0.00121 0.07637 0.03179 0.10801 2.69886 D84 0.37817 0.00294 0.08457 0.02511 0.10988 0.48805 Item Value Threshold Converged? Maximum Force 0.008599 0.002500 NO RMS Force 0.001829 0.001667 NO Maximum Displacement 0.419179 0.010000 NO RMS Displacement 0.044786 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529751 0.000000 3 C 2.485921 1.553141 0.000000 4 C 2.870103 2.552862 1.540277 0.000000 5 C 2.387305 2.941189 2.560306 1.542026 0.000000 6 C 3.042158 3.829991 3.308953 2.602266 1.536767 7 O 1.415078 2.421785 3.753780 4.179770 3.584716 8 O 2.454257 1.406919 2.447205 3.086797 3.601360 9 O 2.976230 2.477814 1.425610 2.367186 3.021290 10 O 3.514165 2.964653 2.357467 1.432282 2.440047 11 O 1.419665 2.425865 2.863888 2.432242 1.427058 12 O 3.512761 4.689372 4.529336 3.802151 2.379426 13 P 4.057539 5.400503 5.474448 5.095048 3.745250 14 O 4.634605 6.124183 6.475298 6.013599 4.525283 15 O 3.657696 4.902158 5.107359 5.163272 4.075052 16 O 5.539219 6.766633 6.579267 6.075049 4.814721 17 P 2.603484 3.906999 5.064682 5.355205 4.402626 18 O 3.820922 4.806008 6.182740 6.647123 5.849610 19 O 3.031968 4.195899 5.149426 5.677538 4.832012 20 O 3.271821 4.740743 5.678673 5.564965 4.307114 21 H 1.096790 2.148628 2.708617 3.198885 2.628105 22 H 2.139210 1.098573 2.180424 3.491246 3.901556 23 H 3.427597 2.159296 1.098543 2.148902 3.478853 24 H 3.823021 3.487968 2.155032 1.099756 2.185329 25 H 3.270097 3.842691 3.473700 2.156903 1.098134 26 H 4.048244 4.623996 3.787981 2.878212 2.175717 27 H 2.865320 3.570720 3.076928 2.894662 2.197385 28 H 2.751822 1.934577 2.476409 2.622547 3.205938 29 H 3.317164 2.642059 1.959143 3.223951 3.884570 30 H 3.976065 3.725672 3.205708 1.967888 2.491140 31 H 4.078703 5.601203 6.157149 5.771625 4.304444 32 H 6.012974 7.226852 7.080063 6.743169 5.553689 33 H 4.268558 5.244868 6.645782 6.970167 6.129817 34 H 3.195609 4.451852 5.136930 5.512410 4.550055 6 7 8 9 10 6 C 0.000000 7 O 4.223081 0.000000 8 O 4.822679 2.845942 0.000000 9 O 3.063563 4.284062 3.696540 0.000000 10 O 3.820907 4.553998 2.798931 3.573858 0.000000 11 O 2.466631 2.275672 2.935163 3.519641 2.922784 12 O 1.441209 4.320368 5.581389 4.360086 4.802045 13 P 2.673248 4.551185 6.426917 5.057823 6.173987 14 O 3.848050 4.716119 6.927313 6.308426 6.852446 15 O 3.062242 4.091728 6.087693 4.491610 6.341564 16 O 3.475524 6.147959 7.845536 5.967178 7.229226 17 P 4.602886 1.630639 4.474437 5.279935 5.903486 18 O 6.182494 2.502053 5.093464 6.496972 7.013115 19 O 4.612351 2.559849 5.127555 4.944425 6.519146 20 O 4.424479 2.620936 5.225741 5.926172 6.071187 21 H 2.686264 2.060189 3.370950 2.626615 4.178014 22 H 4.544544 2.690187 2.025582 2.673859 3.973643 23 H 4.311149 4.555102 2.582877 2.094857 2.467941 24 H 2.749779 5.188332 4.090149 2.501784 2.089091 25 H 2.122118 4.268844 4.222569 4.040677 2.573294 26 H 1.095196 5.285247 5.568736 3.435241 4.078447 27 H 1.089684 4.068371 4.784073 2.440030 4.252890 28 H 4.601898 3.316955 0.975940 3.858906 1.983863 29 H 3.903835 4.447724 3.868586 0.969965 4.285920 30 H 3.883913 4.936296 3.509025 4.306537 0.970057 31 H 3.945530 3.942592 6.282932 6.164664 6.478599 32 H 4.169725 6.554147 8.382899 6.329583 7.961071 33 H 6.601519 2.896058 5.313464 7.111000 7.174001 34 H 4.037587 3.100513 5.521583 4.747318 6.503900 11 12 13 14 15 11 O 0.000000 12 O 2.769870 0.000000 13 P 3.754050 1.602990 0.000000 14 O 4.181781 2.510231 1.585604 0.000000 15 O 3.902840 2.609339 1.496716 2.619551 0.000000 16 O 5.152999 2.526017 1.616452 2.525118 2.597973 17 P 3.172064 4.234837 3.928452 3.750449 3.442530 18 O 4.519050 5.832113 5.444779 5.070976 4.861965 19 O 3.912963 4.372724 3.684606 3.922782 2.648593 20 O 3.188094 3.644677 3.346457 2.672159 3.438359 21 H 2.077362 3.174614 3.435375 4.276353 2.764334 22 H 3.351696 5.387965 5.853956 6.622932 5.087670 23 H 3.800122 5.574913 6.566179 7.562371 6.180741 24 H 3.379045 4.081127 5.411275 6.487106 5.539450 25 H 1.994330 2.554683 4.093237 4.636535 4.748855 26 H 3.398165 2.067141 3.311714 4.536555 3.840520 27 H 2.827269 2.095029 2.723197 4.100403 2.558740 28 H 2.742067 5.372894 6.422435 6.898964 6.299164 29 H 4.156226 5.108941 5.601218 6.842016 4.802912 30 H 3.056624 4.679584 6.158499 6.707639 6.549199 31 H 3.667663 2.743850 2.138841 0.999644 2.838610 32 H 5.819495 3.350516 2.155190 3.005749 2.644098 33 H 4.739680 6.162953 5.886026 5.305275 5.512929 34 H 3.869406 3.702502 2.820209 3.269956 1.674912 16 17 18 19 20 16 O 0.000000 17 P 5.515194 0.000000 18 O 6.989608 1.608609 0.000000 19 O 5.112091 1.590222 2.482778 0.000000 20 O 4.865153 1.491516 2.617441 2.633456 0.000000 21 H 4.842969 2.680348 4.031037 2.522348 3.382481 22 H 7.215402 4.046633 4.725262 4.047621 5.144792 23 H 7.631274 5.982227 6.961654 6.092360 6.662790 24 H 6.131744 6.263613 7.622285 6.427844 6.412217 25 H 5.019766 4.990753 6.410956 5.617470 4.605027 26 H 3.647738 5.694178 7.276963 5.650778 5.445782 27 H 3.560938 4.416450 5.952424 4.088098 4.535550 28 H 7.773352 4.886798 5.647473 5.655784 5.385786 29 H 6.539919 5.434884 6.492146 4.929510 6.284894 30 H 7.141166 6.152876 7.306574 6.894068 6.088581 31 H 3.412765 2.928554 4.199451 3.419831 1.703550 32 H 0.972812 5.794682 7.182104 5.153986 5.273570 33 H 7.433282 2.153983 0.972151 3.341670 2.713006 34 H 4.162226 2.178567 3.355799 0.999687 2.741787 21 22 23 24 25 21 H 0.000000 22 H 2.422962 0.000000 23 H 3.738385 2.570466 0.000000 24 H 3.935184 4.297026 2.529387 0.000000 25 H 3.624687 4.870035 4.249595 2.610661 0.000000 26 H 3.699733 5.349596 4.648534 2.600559 2.444707 27 H 2.173631 4.051626 4.104450 3.042418 3.057569 28 H 3.709088 2.816047 2.584460 3.621966 3.628760 29 H 2.904502 2.426057 2.353039 3.409099 4.934795 30 H 4.651851 4.787859 3.420115 2.453975 2.192720 31 H 3.894082 6.101128 7.222274 6.396964 4.444526 32 H 5.201324 7.548529 8.129184 6.792346 5.870388 33 H 4.651569 5.293617 7.394911 7.985969 6.550612 34 H 2.451198 4.420894 6.152638 6.138352 5.316300 26 27 28 29 30 26 H 0.000000 27 H 1.773314 0.000000 28 H 5.241728 4.768165 0.000000 29 H 4.331533 3.135328 4.236105 0.000000 30 H 4.048998 4.534754 2.610170 5.097592 0.000000 31 H 4.789423 4.195142 6.291930 6.660750 6.360957 32 H 4.366845 4.033340 8.402058 6.789954 7.948928 33 H 7.684574 6.513845 5.773201 7.179994 7.375268 34 H 5.013929 3.488101 5.938751 4.836961 6.822534 31 32 33 34 31 H 0.000000 32 H 3.887326 0.000000 33 H 4.359636 7.701564 0.000000 34 H 2.991180 4.167159 4.128433 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.057710 0.744326 0.177358 2 6 0 2.514900 0.805824 0.638827 3 6 0 2.985854 -0.652273 0.892603 4 6 0 2.708040 -1.548645 -0.328786 5 6 0 1.262654 -1.402794 -0.845922 6 6 0 0.195848 -2.164778 -0.044076 7 8 0 0.575756 2.040439 -0.123072 8 8 0 3.359627 1.468038 -0.270749 9 8 0 2.305263 -1.262962 1.986322 10 8 0 3.636792 -1.109216 -1.326661 11 8 0 0.941983 -0.022182 -1.011979 12 8 0 -1.056891 -1.916006 -0.711790 13 15 0 -2.370296 -1.423523 0.064099 14 8 0 -3.193690 -0.640731 -1.041974 15 8 0 -2.101866 -0.686398 1.338757 16 8 0 -3.207295 -2.788506 0.285842 17 15 0 -1.037772 2.269650 -0.068546 18 8 0 -1.122394 3.875521 -0.028077 19 8 0 -1.465535 1.883530 1.413593 20 8 0 -1.782667 1.623820 -1.187767 21 1 0 0.453568 0.305024 0.980461 22 1 0 2.545751 1.369110 1.581494 23 1 0 4.072111 -0.630983 1.055045 24 1 0 2.912345 -2.591303 -0.044905 25 1 0 1.218380 -1.802171 -1.867898 26 1 0 0.394509 -3.241450 -0.071707 27 1 0 0.152537 -1.847593 0.997523 28 1 0 3.543210 0.845220 -0.999346 29 1 0 2.478478 -0.737460 2.782988 30 1 0 3.363449 -1.474270 -2.182833 31 1 0 -2.708553 0.197481 -1.289626 32 1 0 -3.788346 -2.703858 1.061456 33 1 0 -1.123839 4.242783 -0.928185 34 1 0 -1.855274 0.964842 1.472661 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3711365 0.2670855 0.1865826 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2351.2915055659 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.60264913 A.U. after 12 cycles Convg = 0.6482D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006003910 RMS 0.001256968 Step number 20 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.21D+00 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00435 0.00634 0.00803 0.01064 0.01189 Eigenvalues --- 0.01334 0.01763 0.02811 0.02939 0.03565 Eigenvalues --- 0.03824 0.04135 0.04393 0.04503 0.04730 Eigenvalues --- 0.04953 0.04962 0.05478 0.05510 0.05595 Eigenvalues --- 0.05718 0.05860 0.06284 0.06518 0.06689 Eigenvalues --- 0.06996 0.07106 0.07460 0.07567 0.08829 Eigenvalues --- 0.10148 0.10572 0.11500 0.11850 0.13169 Eigenvalues --- 0.13517 0.14090 0.14500 0.14893 0.14920 Eigenvalues --- 0.15533 0.15911 0.16012 0.16032 0.16048 Eigenvalues --- 0.16125 0.16344 0.16529 0.16600 0.17594 Eigenvalues --- 0.19031 0.19649 0.20884 0.21317 0.21764 Eigenvalues --- 0.22305 0.22783 0.25331 0.25987 0.26227 Eigenvalues --- 0.26286 0.27015 0.27377 0.28710 0.34086 Eigenvalues --- 0.34278 0.34338 0.34393 0.34401 0.34406 Eigenvalues --- 0.34774 0.35596 0.38237 0.41273 0.41441 Eigenvalues --- 0.42020 0.49743 0.51181 0.51393 0.51642 Eigenvalues --- 0.52470 0.57328 0.66295 0.75534 0.77117 Eigenvalues --- 0.77432 0.81572 0.87283 0.92880 0.95113 Eigenvalues --- 0.99448 1.00285 1.00877 1.03004 1.17112 Eigenvalues --- 3.839981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.38598 -0.38473 0.02524 0.21819 -0.53114 DIIS coeff's: 0.37945 -0.09300 Cosine: 0.872 > 0.560 Length: 0.850 GDIIS step was calculated using 7 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.03512500 RMS(Int)= 0.00151463 Iteration 2 RMS(Cart)= 0.00167881 RMS(Int)= 0.00007271 Iteration 3 RMS(Cart)= 0.00000290 RMS(Int)= 0.00007267 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007267 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89081 0.00131 0.00196 -0.00068 0.00134 2.89215 R2 2.67411 -0.00024 -0.00626 -0.00529 -0.01154 2.66257 R3 2.68278 0.00023 0.00454 0.00035 0.00488 2.68766 R4 2.07263 -0.00007 0.00057 0.00031 0.00088 2.07351 R5 2.93501 0.00006 0.00020 -0.00026 -0.00001 2.93501 R6 2.65869 -0.00109 -0.00084 -0.00035 -0.00119 2.65750 R7 2.07600 -0.00033 -0.00228 0.00023 -0.00205 2.07395 R8 2.91070 0.00035 -0.00027 0.00148 0.00121 2.91191 R9 2.69401 0.00000 0.00133 0.00126 0.00258 2.69660 R10 2.07594 0.00004 -0.00105 0.00020 -0.00085 2.07510 R11 2.91401 0.00018 -0.00026 0.00078 0.00045 2.91446 R12 2.70662 0.00085 0.00330 -0.00023 0.00307 2.70969 R13 2.07824 -0.00005 -0.00072 0.00043 -0.00029 2.07795 R14 2.90407 0.00050 -0.00369 0.00242 -0.00127 2.90280 R15 2.69675 -0.00105 0.00104 -0.00203 -0.00104 2.69571 R16 2.07517 0.00026 0.00039 0.00039 0.00079 2.07596 R17 2.72349 -0.00049 -0.00133 -0.00067 -0.00200 2.72149 R18 2.06962 -0.00024 -0.00021 -0.00089 -0.00110 2.06852 R19 2.05920 0.00026 -0.00018 0.00109 0.00091 2.06012 R20 3.08146 -0.00214 -0.00217 -0.00449 -0.00666 3.07480 R21 1.84426 -0.00085 0.00253 -0.00363 -0.00109 1.84317 R22 1.83297 0.00002 0.00004 -0.00038 -0.00034 1.83263 R23 1.83314 0.00021 0.00044 -0.00008 0.00036 1.83350 R24 3.02921 -0.00280 -0.00589 -0.00765 -0.01355 3.01566 R25 2.99636 -0.00482 -0.00674 -0.00863 -0.01537 2.98099 R26 2.82838 0.00281 0.00080 0.00448 0.00527 2.83366 R27 3.05465 -0.00534 -0.00686 -0.01031 -0.01716 3.03749 R28 1.88905 0.00207 -0.00264 0.00279 0.00015 1.88920 R29 1.83835 -0.00094 -0.00215 -0.00120 -0.00335 1.83500 R30 3.03983 -0.00512 -0.00602 -0.00852 -0.01455 3.02528 R31 3.00508 -0.00600 -0.00688 -0.01024 -0.01713 2.98796 R32 2.81856 0.00119 -0.00058 0.00321 0.00263 2.82119 R33 1.83710 -0.00079 -0.00244 -0.00080 -0.00324 1.83386 R34 1.88913 0.00204 0.00293 0.00332 0.00625 1.89539 A1 1.93013 -0.00092 -0.00228 0.00286 0.00067 1.93081 A2 1.93059 -0.00030 -0.00212 -0.00203 -0.00434 1.92625 A3 1.89644 0.00050 0.00141 0.00301 0.00442 1.90085 A4 1.86388 0.00078 0.00145 -0.00259 -0.00108 1.86280 A5 1.91210 0.00028 0.00262 -0.00116 0.00143 1.91353 A6 1.93080 -0.00034 -0.00105 -0.00018 -0.00120 1.92959 A7 1.87590 0.00027 0.00442 -0.00195 0.00227 1.87818 A8 1.97776 -0.00022 0.01006 -0.00184 0.00831 1.98608 A9 1.88201 0.00045 -0.00034 0.00275 0.00251 1.88452 A10 1.94492 0.00034 -0.00490 0.00644 0.00137 1.94629 A11 1.90990 -0.00039 0.00278 -0.00370 -0.00091 1.90899 A12 1.87188 -0.00045 -0.01190 -0.00190 -0.01378 1.85810 A13 1.94130 -0.00052 -0.00299 0.00748 0.00434 1.94564 A14 1.96357 -0.00032 0.00300 -0.00642 -0.00338 1.96019 A15 1.88158 0.00052 -0.00082 0.00198 0.00122 1.88279 A16 1.84726 0.00080 -0.00072 -0.00606 -0.00673 1.84054 A17 1.88271 -0.00033 0.00250 0.00149 0.00404 1.88675 A18 1.94649 -0.00019 -0.00106 0.00190 0.00082 1.94732 A19 1.96054 0.00012 0.00037 0.00451 0.00462 1.96516 A20 1.83067 -0.00012 0.00168 0.00947 0.01124 1.84191 A21 1.88972 0.00052 0.00214 -0.00374 -0.00151 1.88821 A22 1.92318 0.00039 -0.00403 0.00190 -0.00211 1.92107 A23 1.92876 -0.00057 0.00306 -0.00834 -0.00515 1.92361 A24 1.92864 -0.00032 -0.00344 -0.00307 -0.00658 1.92205 A25 2.01396 -0.00248 0.00368 -0.00648 -0.00272 2.01125 A26 1.91894 0.00052 -0.00195 0.01062 0.00843 1.92738 A27 1.89178 0.00048 0.00044 -0.00287 -0.00241 1.88936 A28 1.96538 0.00173 -0.00293 0.00342 0.00066 1.96603 A29 1.85175 0.00027 -0.00065 -0.00401 -0.00476 1.84699 A30 1.80750 -0.00034 0.00137 -0.00117 0.00023 1.80773 A31 1.85051 0.00362 -0.00416 0.00789 0.00375 1.85426 A32 1.92662 -0.00207 0.00154 -0.00443 -0.00287 1.92375 A33 1.96277 0.00023 0.00148 -0.00084 0.00063 1.96340 A34 1.89197 -0.00115 0.00019 -0.00306 -0.00282 1.88915 A35 1.93699 -0.00136 0.00069 -0.00177 -0.00111 1.93588 A36 1.89387 0.00066 0.00015 0.00206 0.00220 1.89607 A37 2.04728 0.00394 0.01415 0.00425 0.01840 2.06568 A38 1.87048 -0.00274 -0.01254 -0.00388 -0.01643 1.85405 A39 1.88892 0.00021 -0.00042 0.00015 -0.00027 1.88865 A40 1.89308 0.00113 0.00024 0.00272 0.00296 1.89604 A41 1.98947 0.00045 0.00014 0.00433 0.00408 1.99355 A42 2.14240 -0.00246 0.00127 -0.00607 -0.00480 2.13760 A43 1.81266 0.00068 0.00834 0.00435 0.01269 1.82535 A44 2.00047 0.00024 -0.00579 -0.00189 -0.00772 1.99275 A45 1.80413 -0.00039 0.00222 -0.00162 0.00056 1.80469 A46 2.03094 0.00036 -0.00041 0.00149 0.00110 2.03203 A47 1.81696 0.00025 -0.00070 0.00237 0.00166 1.81862 A48 1.97351 -0.00112 -0.00238 -0.00419 -0.00660 1.96691 A49 1.91215 0.00046 0.00798 0.00204 0.01002 1.92217 A50 1.92322 0.00004 0.00371 0.00166 0.00537 1.92859 A51 1.76524 -0.00031 -0.00263 0.00205 -0.00061 1.76463 A52 1.83714 0.00177 0.01345 -0.00531 0.00810 1.84524 A53 1.99130 0.00045 -0.00583 0.00313 -0.00278 1.98853 A54 1.77705 0.00041 -0.00509 0.00656 0.00153 1.77858 A55 2.00962 -0.00090 0.00006 -0.00356 -0.00345 2.00617 A56 2.04869 -0.00117 0.00054 -0.00223 -0.00165 2.04704 A57 1.93256 -0.00000 0.00190 0.00292 0.00482 1.93738 A58 1.96392 -0.00228 0.00143 -0.01268 -0.01125 1.95267 D1 -3.10241 -0.00007 0.00503 -0.00544 -0.00049 -3.10290 D2 -0.94568 0.00041 0.00833 0.00014 0.00854 -0.93714 D3 1.12334 0.00001 -0.00047 -0.00151 -0.00195 1.12139 D4 -1.04115 0.00013 0.00405 -0.00812 -0.00412 -1.04527 D5 1.11558 0.00061 0.00735 -0.00254 0.00491 1.12049 D6 -3.09858 0.00021 -0.00146 -0.00419 -0.00558 -3.10417 D7 1.08150 -0.00016 0.00231 -0.00767 -0.00548 1.07602 D8 -3.04496 0.00032 0.00560 -0.00209 0.00355 -3.04141 D9 -0.97594 -0.00008 -0.00320 -0.00374 -0.00694 -0.98288 D10 -2.73960 -0.00109 -0.01614 -0.02226 -0.03844 -2.77804 D11 1.44200 -0.00067 -0.01314 -0.01984 -0.03291 1.40909 D12 -0.64971 -0.00087 -0.01413 -0.01748 -0.03163 -0.68135 D13 1.14476 -0.00089 -0.00258 0.00065 -0.00206 1.14270 D14 -3.03713 -0.00169 -0.00568 0.00137 -0.00436 -3.04150 D15 -0.95750 -0.00108 -0.00226 -0.00167 -0.00396 -0.96146 D16 0.91355 0.00038 -0.00012 -0.00313 -0.00333 0.91022 D17 -1.15550 -0.00007 0.00082 0.00375 0.00452 -1.15098 D18 2.97426 0.00000 0.00075 0.00417 0.00484 2.97911 D19 -1.26312 0.00025 -0.01267 -0.00368 -0.01633 -1.27945 D20 2.95101 -0.00020 -0.01173 0.00321 -0.00848 2.94253 D21 0.79759 -0.00012 -0.01180 0.00362 -0.00816 0.78943 D22 2.95281 0.00085 0.00334 -0.00292 0.00042 2.95324 D23 0.88376 0.00040 0.00427 0.00397 0.00827 0.89203 D24 -1.26966 0.00047 0.00421 0.00438 0.00860 -1.26106 D25 -1.35423 0.00054 0.12017 0.01412 0.13431 -1.21992 D26 0.76417 0.00098 0.12954 0.01504 0.14441 0.90859 D27 2.85408 0.00042 0.12228 0.01307 0.13550 2.98958 D28 -0.85566 -0.00012 -0.00458 0.02578 0.02126 -0.83440 D29 1.23331 0.00035 -0.00811 0.03642 0.02836 1.26167 D30 -2.99039 0.00016 -0.01024 0.03597 0.02581 -2.96458 D31 1.28205 -0.00030 -0.00308 0.01842 0.01534 1.29740 D32 -2.91216 0.00017 -0.00661 0.02906 0.02244 -2.88972 D33 -0.85268 -0.00001 -0.00874 0.02861 0.01990 -0.83278 D34 -2.91569 -0.00026 -0.00342 0.01818 0.01477 -2.90091 D35 -0.82671 0.00021 -0.00695 0.02882 0.02187 -0.80485 D36 1.23276 0.00003 -0.00908 0.02837 0.01933 1.25209 D37 -1.04556 -0.00029 -0.01566 -0.01690 -0.03262 -1.07819 D38 3.11417 0.00001 -0.01331 -0.01833 -0.03157 3.08260 D39 1.07119 0.00003 -0.01531 -0.01754 -0.03286 1.03833 D40 -1.37459 -0.00094 0.01125 -0.04362 -0.03238 -1.40697 D41 0.87128 -0.00016 0.00864 -0.03480 -0.02616 0.84512 D42 2.83572 -0.00004 0.00944 -0.03228 -0.02287 2.81285 D43 2.87436 -0.00112 0.01148 -0.05941 -0.04791 2.82645 D44 -1.16296 -0.00034 0.00886 -0.05058 -0.04169 -1.20464 D45 0.80148 -0.00022 0.00966 -0.04806 -0.03839 0.76309 D46 0.73787 -0.00059 0.01641 -0.05120 -0.03480 0.70307 D47 2.98374 0.00018 0.01379 -0.04237 -0.02858 2.95516 D48 -1.33501 0.00030 0.01459 -0.03985 -0.02528 -1.36029 D49 -2.89222 -0.00009 -0.00635 -0.05509 -0.06129 -2.95351 D50 -0.77847 0.00020 -0.00692 -0.04313 -0.05022 -0.82869 D51 1.35810 -0.00048 -0.00807 -0.05443 -0.06248 1.29562 D52 -3.11914 0.00076 0.00962 0.01961 0.02913 -3.09001 D53 -1.07356 0.00038 0.00841 0.01817 0.02643 -1.04713 D54 1.04423 -0.00009 0.01068 0.01708 0.02764 1.07187 D55 0.94132 0.00064 0.01165 0.00717 0.01896 0.96028 D56 2.98690 0.00026 0.01044 0.00573 0.01627 3.00316 D57 -1.17850 -0.00021 0.01272 0.00465 0.01748 -1.16103 D58 -1.02421 0.00005 0.01186 0.00919 0.02109 -1.00312 D59 1.02137 -0.00034 0.01065 0.00774 0.01839 1.03976 D60 3.13916 -0.00080 0.01293 0.00666 0.01960 -3.12443 D61 -1.02612 0.00056 -0.00517 0.01992 0.01481 -1.01132 D62 1.24605 -0.00095 -0.00416 0.02296 0.01888 1.26493 D63 -3.04452 -0.00004 -0.00552 0.01914 0.01372 -3.03080 D64 -2.26901 -0.00160 0.01316 0.03707 0.05022 -2.21879 D65 1.94552 -0.00053 0.01342 0.03959 0.05301 1.99853 D66 -0.13271 0.00019 0.01270 0.04003 0.05273 -0.07998 D67 2.86331 0.00058 0.00155 0.00982 0.01132 2.87463 D68 1.01903 -0.00025 0.00402 0.00358 0.00759 1.02662 D69 -1.25177 -0.00049 -0.00341 0.00855 0.00520 -1.24656 D70 2.67758 -0.00112 -0.01764 -0.02191 -0.03960 2.63798 D71 0.44292 -0.00228 -0.01974 -0.02594 -0.04563 0.39730 D72 -1.71265 -0.00076 -0.01489 -0.01845 -0.03334 -1.74599 D73 -1.18989 -0.00232 -0.01384 -0.05082 -0.06467 -1.25457 D74 1.02583 -0.00121 -0.01501 -0.04877 -0.06375 0.96208 D75 -3.07330 -0.00222 -0.01889 -0.05137 -0.07027 3.13962 D76 2.69163 -0.00031 -0.01352 -0.00437 -0.01788 2.67376 D77 -1.70183 0.00038 -0.00395 0.00058 -0.00336 -1.70519 D78 0.51839 0.00030 -0.00648 0.00150 -0.00499 0.51341 D79 1.52199 -0.00057 0.00468 0.01070 0.01537 1.53736 D80 -2.86965 0.00132 0.01671 0.00748 0.02420 -2.84545 D81 -0.63362 -0.00042 0.01371 0.00737 0.02108 -0.61253 D82 -1.74874 0.00053 0.04480 0.03552 0.08028 -1.66846 D83 2.69886 0.00021 0.04550 0.03263 0.07804 2.77690 D84 0.48805 0.00181 0.04881 0.03343 0.08236 0.57040 Item Value Threshold Converged? Maximum Force 0.006004 0.002500 NO RMS Force 0.001257 0.001667 YES Maximum Displacement 0.273158 0.010000 NO RMS Displacement 0.035308 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530459 0.000000 3 C 2.488559 1.553138 0.000000 4 C 2.876714 2.557171 1.540918 0.000000 5 C 2.392171 2.941687 2.564999 1.542266 0.000000 6 C 3.058153 3.847748 3.330103 2.599665 1.536095 7 O 1.408969 2.418018 3.750346 4.181830 3.581804 8 O 2.461019 1.406290 2.447833 3.102088 3.606893 9 O 2.973847 2.476130 1.426977 2.362754 3.029937 10 O 3.552674 3.000074 2.369377 1.433905 2.439756 11 O 1.422249 2.424899 2.866278 2.439151 1.426507 12 O 3.552459 4.722584 4.557422 3.801601 2.381398 13 P 4.049567 5.401237 5.482779 5.074881 3.717357 14 O 4.620364 6.111215 6.469123 5.984845 4.491835 15 O 3.611199 4.875682 5.090000 5.117899 4.020484 16 O 5.530333 6.770940 6.599394 6.073784 4.808223 17 P 2.609657 3.916511 5.078732 5.361503 4.402432 18 O 3.814066 4.800965 6.181391 6.641564 5.838416 19 O 3.053582 4.243826 5.203553 5.708510 4.845215 20 O 3.277585 4.739873 5.686043 5.562252 4.301962 21 H 1.097254 2.152854 2.712993 3.200650 2.635064 22 H 2.140904 1.097486 2.178943 3.493161 3.905284 23 H 3.430271 2.159882 1.098095 2.152158 3.482471 24 H 3.819194 3.488378 2.154352 1.099602 2.181672 25 H 3.273987 3.837198 3.473357 2.155621 1.098549 26 H 4.056689 4.628933 3.793694 2.860662 2.172607 27 H 2.876161 3.599232 3.115189 2.903778 2.197598 28 H 2.685096 1.922418 2.521200 2.661617 3.167458 29 H 3.334708 2.653703 1.960039 3.220032 3.901976 30 H 4.051579 3.785404 3.222120 1.971439 2.512139 31 H 4.075890 5.597649 6.164377 5.768396 4.299593 32 H 5.985877 7.216694 7.088173 6.730694 5.535393 33 H 4.265738 5.236114 6.640405 6.964144 6.120310 34 H 3.159611 4.440504 5.130894 5.481380 4.507369 6 7 8 9 10 6 C 0.000000 7 O 4.230152 0.000000 8 O 4.839465 2.848692 0.000000 9 O 3.094912 4.275773 3.695370 0.000000 10 O 3.812491 4.594955 2.853623 3.576942 0.000000 11 O 2.466150 2.271940 2.943229 3.520418 2.953663 12 O 1.440152 4.356041 5.609920 4.400117 4.795105 13 P 2.662458 4.534047 6.417338 5.088642 6.150113 14 O 3.835129 4.695261 6.901599 6.325157 6.819690 15 O 3.030160 4.038964 6.052561 4.495904 6.303000 16 O 3.478461 6.122675 7.843432 6.006634 7.219103 17 P 4.622864 1.627115 4.473235 5.302048 5.933760 18 O 6.193028 2.492774 5.076255 6.503472 7.036140 19 O 4.643161 2.557747 5.161798 5.007426 6.572816 20 O 4.447114 2.616720 5.207018 5.952567 6.077071 21 H 2.709661 2.056275 3.377959 2.625055 4.206279 22 H 4.571855 2.688523 2.014151 2.673027 4.003890 23 H 4.330281 4.552261 2.581975 2.096276 2.476723 24 H 2.729376 5.180985 4.107707 2.485355 2.085723 25 H 2.118193 4.265073 4.219690 4.049359 2.555026 26 H 1.094615 5.287844 5.573506 3.453367 4.044315 27 H 1.090167 4.067509 4.810964 2.489685 4.264459 28 H 4.574283 3.218967 0.975362 3.890600 2.085553 29 H 3.949139 4.461775 3.872087 0.969787 4.290899 30 H 3.875244 5.025066 3.596814 4.307762 0.970246 31 H 3.960336 3.927017 6.268778 6.188924 6.478754 32 H 4.162939 6.509300 8.366355 6.356846 7.943078 33 H 6.613062 2.896671 5.290917 7.114878 7.194757 34 H 4.017912 3.056796 5.501192 4.755976 6.491022 11 12 13 14 15 11 O 0.000000 12 O 2.783641 0.000000 13 P 3.715121 1.595821 0.000000 14 O 4.137456 2.510548 1.577470 0.000000 15 O 3.831877 2.599079 1.499507 2.615804 0.000000 16 O 5.127382 2.513816 1.607370 2.513157 2.586910 17 P 3.160947 4.283596 3.931035 3.743707 3.423228 18 O 4.500113 5.873354 5.446002 5.066800 4.847817 19 O 3.908430 4.416988 3.686321 3.901078 2.641149 20 O 3.169279 3.698546 3.361113 2.678636 3.438175 21 H 2.079120 3.228356 3.450489 4.287840 2.735612 22 H 3.352377 5.435872 5.876302 6.630941 5.086672 23 H 3.802768 5.598513 6.573996 7.553037 6.166725 24 H 3.379337 4.059702 5.379028 6.449709 5.481868 25 H 1.994338 2.543235 4.057475 4.593436 4.692819 26 H 3.396589 2.063750 3.319940 4.541398 3.826794 27 H 2.820165 2.093701 2.707794 4.080822 2.518074 28 H 2.661090 5.322622 6.325099 6.763140 6.186187 29 H 4.172220 5.172122 5.663464 6.890371 4.846505 30 H 3.133052 4.678061 6.144441 6.696218 6.523366 31 H 3.646943 2.786177 2.138560 0.999722 2.818738 32 H 5.778750 3.335779 2.149365 2.998000 2.632422 33 H 4.725629 6.205492 5.886188 5.301543 5.497394 34 H 3.810442 3.708237 2.809592 3.253809 1.656066 16 17 18 19 20 16 O 0.000000 17 P 5.499403 0.000000 18 O 6.969785 1.600911 0.000000 19 O 5.083761 1.581159 2.471311 0.000000 20 O 4.867389 1.492909 2.609148 2.625485 0.000000 21 H 4.847285 2.706388 4.041403 2.564368 3.418111 22 H 7.235148 4.070301 4.733477 4.119988 5.160331 23 H 7.653568 5.994485 6.958217 6.150462 6.664346 24 H 6.121415 6.260944 7.609183 6.446337 6.404625 25 H 5.013530 4.983248 6.392184 5.619771 4.588727 26 H 3.682332 5.714991 7.287364 5.684411 5.473612 27 H 3.547876 4.430417 5.958821 4.118560 4.552666 28 H 7.700125 4.772738 5.518311 5.596598 5.239741 29 H 6.602944 5.488182 6.529702 5.033798 6.341179 30 H 7.133234 6.225711 7.377464 6.973537 6.137386 31 H 3.405526 2.911804 4.180144 3.378111 1.703804 32 H 0.971040 5.762095 7.146641 5.105791 5.265273 33 H 7.415852 2.149040 0.970439 3.327315 2.700806 34 H 4.126628 2.165194 3.356557 1.002995 2.741169 21 22 23 24 25 21 H 0.000000 22 H 2.432038 0.000000 23 H 3.742407 2.566424 0.000000 24 H 3.921029 4.293332 2.539583 0.000000 25 H 3.633442 4.867775 4.246432 2.615222 0.000000 26 H 3.714585 5.363163 4.651595 2.563915 2.444285 27 H 2.187744 4.091696 4.144122 3.031451 3.055367 28 H 3.660405 2.809446 2.673803 3.684144 3.574361 29 H 2.928134 2.441016 2.342965 3.387727 4.949416 30 H 4.707835 4.840577 3.424780 2.428887 2.195519 31 H 3.913428 6.111383 7.225822 6.387271 4.435626 32 H 5.185798 7.554149 8.141156 6.771044 5.854880 33 H 4.665863 5.295316 7.384956 7.974322 6.533019 34 H 2.433465 4.437302 6.150631 6.094286 5.268447 26 27 28 29 30 26 H 0.000000 27 H 1.774637 0.000000 28 H 5.221136 4.759753 0.000000 29 H 4.357907 3.202317 4.276390 0.000000 30 H 4.000840 4.543650 2.716972 5.103294 0.000000 31 H 4.819396 4.194469 6.163938 6.711969 6.395323 32 H 4.392818 4.008211 8.317308 6.842678 7.934121 33 H 7.695970 6.520758 5.630030 7.212068 7.449672 34 H 5.001840 3.464576 5.828547 4.889580 6.832362 31 32 33 34 31 H 0.000000 32 H 3.868823 0.000000 33 H 4.344657 7.669361 0.000000 34 H 2.955143 4.121266 4.125905 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.046945 0.757822 0.198187 2 6 0 2.514495 0.838355 0.624939 3 6 0 3.010340 -0.611474 0.878655 4 6 0 2.713910 -1.527730 -0.324272 5 6 0 1.263197 -1.391412 -0.829680 6 6 0 0.213881 -2.175984 -0.027826 7 8 0 0.545112 2.040592 -0.098226 8 8 0 3.337130 1.510981 -0.296201 9 8 0 2.356388 -1.220783 1.991018 10 8 0 3.632002 -1.124751 -1.349356 11 8 0 0.918163 -0.016338 -0.987935 12 8 0 -1.043034 -1.970708 -0.700184 13 15 0 -2.345836 -1.448702 0.059331 14 8 0 -3.166041 -0.675611 -1.044302 15 8 0 -2.059242 -0.698570 1.325698 16 8 0 -3.192836 -2.791248 0.311913 17 15 0 -1.066041 2.265978 -0.068396 18 8 0 -1.153332 3.864232 -0.038670 19 8 0 -1.524705 1.886952 1.396538 20 8 0 -1.789482 1.616865 -1.201561 21 1 0 0.463291 0.312959 1.013913 22 1 0 2.564187 1.409223 1.560950 23 1 0 4.098683 -0.575579 1.020196 24 1 0 2.915264 -2.565849 -0.022795 25 1 0 1.216599 -1.788366 -1.852942 26 1 0 0.443369 -3.246050 -0.049667 27 1 0 0.156414 -1.853154 1.011858 28 1 0 3.403591 0.930293 -1.077044 29 1 0 2.562454 -0.702917 2.784642 30 1 0 3.374456 -1.551852 -2.181601 31 1 0 -2.712235 0.186190 -1.269698 32 1 0 -3.762123 -2.692407 1.092336 33 1 0 -1.156577 4.229191 -0.937862 34 1 0 -1.846808 0.938811 1.453805 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3698763 0.2677251 0.1864586 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2352.0314255509 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.60370066 A.U. after 11 cycles Convg = 0.8169D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003221167 RMS 0.000732026 Step number 21 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.87D-01 RLast= 3.82D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00469 0.00613 0.00813 0.01035 0.01163 Eigenvalues --- 0.01336 0.01712 0.02602 0.02945 0.03418 Eigenvalues --- 0.03705 0.04185 0.04443 0.04623 0.04727 Eigenvalues --- 0.04892 0.05023 0.05462 0.05512 0.05592 Eigenvalues --- 0.05689 0.05859 0.06250 0.06532 0.06732 Eigenvalues --- 0.06949 0.07177 0.07465 0.07568 0.08837 Eigenvalues --- 0.10291 0.10654 0.11518 0.11884 0.13173 Eigenvalues --- 0.13678 0.14091 0.14675 0.14978 0.15096 Eigenvalues --- 0.15551 0.15940 0.16014 0.16047 0.16052 Eigenvalues --- 0.16143 0.16298 0.16554 0.17190 0.17727 Eigenvalues --- 0.19085 0.19642 0.20747 0.21305 0.21811 Eigenvalues --- 0.22545 0.22814 0.25320 0.25935 0.26266 Eigenvalues --- 0.26349 0.27153 0.27496 0.28705 0.34097 Eigenvalues --- 0.34275 0.34347 0.34390 0.34404 0.34407 Eigenvalues --- 0.34773 0.35531 0.38190 0.41229 0.41571 Eigenvalues --- 0.42055 0.49683 0.51135 0.51398 0.51640 Eigenvalues --- 0.54854 0.57346 0.68085 0.75778 0.77103 Eigenvalues --- 0.77513 0.82290 0.87329 0.92895 0.94737 Eigenvalues --- 0.99430 1.00281 1.00900 1.02730 1.17149 Eigenvalues --- 3.940281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.87474 0.55649 -0.37960 -0.09393 0.04391 DIIS coeff's: -0.08948 0.06817 0.01970 Cosine: 0.963 > 0.490 Length: 0.720 GDIIS step was calculated using 8 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.02525007 RMS(Int)= 0.00023853 Iteration 2 RMS(Cart)= 0.00055118 RMS(Int)= 0.00002211 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00002211 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89215 0.00061 -0.00066 0.00207 0.00139 2.89354 R2 2.66257 0.00203 -0.00227 0.00062 -0.00165 2.66092 R3 2.68766 -0.00096 0.00127 0.00076 0.00202 2.68968 R4 2.07351 -0.00034 0.00023 -0.00091 -0.00068 2.07283 R5 2.93501 -0.00046 -0.00140 -0.00182 -0.00325 2.93175 R6 2.65750 0.00053 0.00056 -0.00032 0.00023 2.65773 R7 2.07395 0.00016 -0.00005 0.00027 0.00022 2.07417 R8 2.91191 -0.00090 -0.00291 -0.00098 -0.00388 2.90803 R9 2.69660 -0.00016 0.00058 0.00033 0.00091 2.69751 R10 2.07510 -0.00003 0.00003 -0.00028 -0.00025 2.07485 R11 2.91446 -0.00033 0.00114 -0.00091 0.00026 2.91472 R12 2.70969 -0.00113 -0.00008 -0.00217 -0.00225 2.70743 R13 2.07795 0.00012 0.00008 0.00042 0.00051 2.07845 R14 2.90280 -0.00061 -0.00038 0.00153 0.00115 2.90395 R15 2.69571 -0.00175 0.00132 -0.00222 -0.00088 2.69482 R16 2.07596 -0.00013 0.00015 -0.00015 -0.00000 2.07595 R17 2.72149 0.00010 -0.00049 0.00042 -0.00006 2.72143 R18 2.06852 0.00004 -0.00016 -0.00050 -0.00066 2.06787 R19 2.06012 0.00004 0.00003 0.00021 0.00025 2.06036 R20 3.07480 0.00127 -0.00088 -0.00055 -0.00144 3.07337 R21 1.84317 -0.00022 0.00048 -0.00154 -0.00107 1.84210 R22 1.83263 0.00014 -0.00008 0.00005 -0.00003 1.83260 R23 1.83350 -0.00017 -0.00026 -0.00009 -0.00034 1.83316 R24 3.01566 0.00151 -0.00292 -0.00203 -0.00495 3.01072 R25 2.98099 0.00064 -0.00253 -0.00310 -0.00563 2.97536 R26 2.83366 0.00159 0.00040 0.00328 0.00368 2.83734 R27 3.03749 0.00043 -0.00285 -0.00422 -0.00707 3.03042 R28 1.88920 0.00322 -0.00106 0.00470 0.00364 1.89284 R29 1.83500 0.00047 -0.00052 -0.00016 -0.00068 1.83432 R30 3.02528 -0.00023 -0.00210 -0.00388 -0.00598 3.01931 R31 2.98796 0.00051 -0.00264 -0.00421 -0.00684 2.98111 R32 2.82119 0.00104 0.00012 0.00178 0.00190 2.82309 R33 1.83386 0.00056 -0.00055 0.00017 -0.00038 1.83348 R34 1.89539 0.00160 0.00082 0.00328 0.00410 1.89949 A1 1.93081 0.00085 -0.00265 -0.00146 -0.00408 1.92672 A2 1.92625 -0.00083 -0.00163 -0.00065 -0.00233 1.92391 A3 1.90085 -0.00031 -0.00023 0.00040 0.00017 1.90102 A4 1.86280 0.00000 0.00081 0.00160 0.00240 1.86519 A5 1.91353 -0.00021 0.00292 0.00045 0.00337 1.91690 A6 1.92959 0.00052 0.00085 -0.00034 0.00051 1.93010 A7 1.87818 0.00048 0.00001 -0.00028 -0.00039 1.87779 A8 1.98608 -0.00032 -0.00112 -0.00171 -0.00278 1.98329 A9 1.88452 -0.00006 0.00102 0.00315 0.00417 1.88869 A10 1.94629 -0.00028 -0.00252 -0.00090 -0.00335 1.94294 A11 1.90899 -0.00036 0.00017 -0.00045 -0.00022 1.90877 A12 1.85810 0.00052 0.00255 0.00037 0.00289 1.86098 A13 1.94564 -0.00052 -0.00358 -0.00309 -0.00672 1.93892 A14 1.96019 -0.00068 0.00319 -0.00422 -0.00104 1.95915 A15 1.88279 0.00068 -0.00153 0.00389 0.00240 1.88520 A16 1.84054 0.00116 0.00007 0.00267 0.00276 1.84330 A17 1.88675 -0.00066 0.00179 -0.00193 -0.00012 1.88663 A18 1.94732 -0.00001 -0.00001 0.00258 0.00256 1.94988 A19 1.96516 -0.00011 -0.00093 -0.00262 -0.00353 1.96163 A20 1.84191 -0.00125 -0.00413 -0.00096 -0.00506 1.83684 A21 1.88821 0.00023 -0.00038 0.00112 0.00073 1.88894 A22 1.92107 0.00066 0.00094 0.00025 0.00118 1.92224 A23 1.92361 -0.00020 0.00310 -0.00400 -0.00088 1.92273 A24 1.92205 0.00066 0.00105 0.00664 0.00769 1.92974 A25 2.01125 0.00001 0.00003 -0.00553 -0.00549 2.00576 A26 1.92738 0.00074 -0.00029 0.00586 0.00553 1.93291 A27 1.88936 -0.00009 0.00068 -0.00090 -0.00023 1.88914 A28 1.96603 -0.00120 0.00159 -0.00411 -0.00251 1.96353 A29 1.84699 0.00065 -0.00142 0.00411 0.00268 1.84968 A30 1.80773 -0.00010 -0.00074 0.00131 0.00058 1.80831 A31 1.85426 -0.00103 -0.00279 0.00603 0.00324 1.85750 A32 1.92375 0.00034 0.00156 -0.00375 -0.00218 1.92157 A33 1.96340 0.00013 -0.00130 0.00174 0.00043 1.96383 A34 1.88915 0.00054 0.00154 -0.00566 -0.00411 1.88504 A35 1.93588 -0.00002 0.00099 -0.00117 -0.00018 1.93570 A36 1.89607 0.00005 0.00009 0.00243 0.00253 1.89860 A37 2.06568 0.00100 0.00595 0.00938 0.01534 2.08102 A38 1.85405 0.00148 -0.00025 0.00355 0.00330 1.85736 A39 1.88865 0.00021 -0.00021 0.00128 0.00107 1.88972 A40 1.89604 -0.00044 0.00084 -0.00296 -0.00212 1.89392 A41 1.99355 0.00062 -0.00138 0.00567 0.00423 1.99778 A42 2.13760 -0.00111 0.00211 -0.00466 -0.00255 2.13505 A43 1.82535 -0.00148 0.00201 -0.00424 -0.00224 1.82311 A44 1.99275 0.00059 -0.00247 0.00144 -0.00105 1.99171 A45 1.80469 0.00051 0.00025 0.00058 0.00081 1.80550 A46 2.03203 -0.00023 0.00102 0.00146 0.00250 2.03453 A47 1.81862 0.00090 0.00072 0.00195 0.00266 1.82128 A48 1.96691 -0.00024 -0.00116 -0.00137 -0.00255 1.96436 A49 1.92217 -0.00003 -0.00242 0.00447 0.00205 1.92422 A50 1.92859 -0.00009 0.00102 -0.00131 -0.00029 1.92829 A51 1.76463 -0.00075 -0.00127 -0.00151 -0.00279 1.76184 A52 1.84524 0.00163 -0.00023 0.00623 0.00599 1.85123 A53 1.98853 0.00095 -0.00112 0.00611 0.00498 1.99351 A54 1.77858 0.00028 -0.00018 0.00294 0.00276 1.78134 A55 2.00617 -0.00032 -0.00047 -0.00426 -0.00473 2.00144 A56 2.04704 -0.00163 0.00286 -0.00842 -0.00559 2.04145 A57 1.93738 -0.00009 0.00091 -0.00009 0.00082 1.93821 A58 1.95267 0.00016 0.00019 -0.00520 -0.00500 1.94767 D1 -3.10290 -0.00014 -0.00335 -0.00217 -0.00551 -3.10841 D2 -0.93714 -0.00037 -0.00726 -0.00471 -0.01199 -0.94914 D3 1.12139 0.00005 -0.00411 -0.00316 -0.00727 1.11412 D4 -1.04527 -0.00013 -0.00506 -0.00150 -0.00651 -1.05178 D5 1.12049 -0.00035 -0.00898 -0.00404 -0.01300 1.10749 D6 -3.10417 0.00007 -0.00582 -0.00250 -0.00827 -3.11244 D7 1.07602 -0.00021 -0.00518 -0.00207 -0.00724 1.06878 D8 -3.04141 -0.00043 -0.00909 -0.00461 -0.01373 -3.05514 D9 -0.98288 -0.00001 -0.00594 -0.00306 -0.00900 -0.99188 D10 -2.77804 -0.00004 -0.00329 -0.00822 -0.01151 -2.78955 D11 1.40909 0.00048 -0.00028 -0.00758 -0.00784 1.40125 D12 -0.68135 -0.00003 -0.00335 -0.00836 -0.01172 -0.69307 D13 1.14270 -0.00077 -0.00103 -0.01474 -0.01582 1.12688 D14 -3.04150 -0.00020 -0.00470 -0.01590 -0.02062 -3.06212 D15 -0.96146 -0.00017 -0.00024 -0.01459 -0.01484 -0.97630 D16 0.91022 0.00071 0.00847 0.01413 0.02264 0.93286 D17 -1.15098 0.00004 0.00868 0.01563 0.02434 -1.12664 D18 2.97911 0.00002 0.00767 0.01240 0.02009 2.99919 D19 -1.27945 0.00096 0.01155 0.01710 0.02867 -1.25078 D20 2.94253 0.00029 0.01176 0.01860 0.03037 2.97290 D21 0.78943 0.00027 0.01075 0.01537 0.02611 0.81555 D22 2.95324 0.00071 0.00979 0.01747 0.02726 2.98050 D23 0.89203 0.00004 0.01000 0.01898 0.02896 0.92100 D24 -1.26106 0.00002 0.00899 0.01574 0.02471 -1.23636 D25 -1.21992 -0.00037 0.03599 -0.02218 0.01386 -1.20605 D26 0.90859 -0.00019 0.03327 -0.02450 0.00876 0.91735 D27 2.98958 -0.00046 0.03377 -0.02533 0.00840 2.99797 D28 -0.83440 0.00017 -0.00752 -0.00940 -0.01686 -0.85127 D29 1.26167 0.00011 -0.00946 -0.01118 -0.02062 1.24104 D30 -2.96458 0.00034 -0.01058 -0.00343 -0.01398 -2.97856 D31 1.29740 -0.00022 -0.00564 -0.01460 -0.02022 1.27718 D32 -2.88972 -0.00027 -0.00759 -0.01639 -0.02398 -2.91370 D33 -0.83278 -0.00005 -0.00870 -0.00864 -0.01734 -0.85012 D34 -2.90091 0.00006 -0.00470 -0.01115 -0.01582 -2.91673 D35 -0.80485 -0.00000 -0.00664 -0.01293 -0.01957 -0.82442 D36 1.25209 0.00022 -0.00775 -0.00518 -0.01293 1.23916 D37 -1.07819 -0.00018 -0.00764 -0.01121 -0.01888 -1.09707 D38 3.08260 0.00010 -0.00517 -0.00673 -0.01185 3.07075 D39 1.03833 0.00021 -0.00734 -0.00731 -0.01466 1.02367 D40 -1.40697 0.00048 0.00227 0.00137 0.00363 -1.40334 D41 0.84512 -0.00051 0.00422 -0.00383 0.00040 0.84551 D42 2.81285 -0.00029 0.00358 0.00025 0.00382 2.81667 D43 2.82645 0.00168 0.00734 0.00405 0.01140 2.83785 D44 -1.20464 0.00069 0.00929 -0.00115 0.00816 -1.19648 D45 0.76309 0.00091 0.00865 0.00293 0.01158 0.77468 D46 0.70307 0.00055 0.00335 -0.00179 0.00156 0.70463 D47 2.95516 -0.00044 0.00530 -0.00699 -0.00167 2.95349 D48 -1.36029 -0.00022 0.00466 -0.00291 0.00175 -1.35854 D49 -2.95351 -0.00002 -0.00798 -0.03875 -0.04672 -3.00023 D50 -0.82869 -0.00055 -0.01099 -0.04233 -0.05333 -0.88202 D51 1.29562 0.00007 -0.00577 -0.04281 -0.04857 1.24705 D52 -3.09001 -0.00065 -0.00160 0.00612 0.00452 -3.08549 D53 -1.04713 -0.00040 -0.00053 0.00088 0.00035 -1.04678 D54 1.07187 -0.00001 -0.00019 0.00253 0.00232 1.07419 D55 0.96028 -0.00061 -0.00268 0.00653 0.00386 0.96415 D56 3.00316 -0.00037 -0.00161 0.00129 -0.00031 3.00285 D57 -1.16103 0.00002 -0.00127 0.00294 0.00167 -1.15935 D58 -1.00312 -0.00029 -0.00176 0.00460 0.00286 -1.00026 D59 1.03976 -0.00005 -0.00068 -0.00063 -0.00132 1.03845 D60 -3.12443 0.00034 -0.00035 0.00101 0.00066 -3.12376 D61 -1.01132 0.00043 0.00097 0.01446 0.01540 -0.99592 D62 1.26493 0.00008 0.00206 0.00846 0.01052 1.27545 D63 -3.03080 0.00025 0.00069 0.01218 0.01286 -3.01794 D64 -2.21879 0.00120 0.00920 0.03709 0.04628 -2.17250 D65 1.99853 0.00107 0.00807 0.04114 0.04921 2.04775 D66 -0.07998 0.00069 0.00640 0.04237 0.04878 -0.03120 D67 2.87463 0.00077 0.00069 0.00936 0.01005 2.88468 D68 1.02662 0.00027 0.00138 0.00494 0.00636 1.03297 D69 -1.24656 0.00039 -0.00130 0.00642 0.00508 -1.24148 D70 2.63798 -0.00225 0.00014 -0.02935 -0.02922 2.60876 D71 0.39730 -0.00120 -0.00108 -0.02893 -0.03000 0.36730 D72 -1.74599 -0.00160 0.00168 -0.02847 -0.02680 -1.77280 D73 -1.25457 -0.00075 -0.00557 -0.04049 -0.04606 -1.30062 D74 0.96208 -0.00135 -0.00650 -0.04103 -0.04752 0.91456 D75 3.13962 -0.00111 -0.00676 -0.04033 -0.04710 3.09252 D76 2.67376 0.00091 -0.00397 0.00386 -0.00011 2.67365 D77 -1.70519 -0.00022 -0.00148 0.00012 -0.00135 -1.70654 D78 0.51341 -0.00001 -0.00039 0.00248 0.00208 0.51548 D79 1.53736 -0.00022 0.00243 0.00695 0.00940 1.54676 D80 -2.84545 0.00137 0.00177 0.01394 0.01571 -2.82974 D81 -0.61253 -0.00070 0.00496 0.00279 0.00773 -0.60480 D82 -1.66846 -0.00034 0.00527 0.01721 0.02251 -1.64594 D83 2.77690 -0.00010 0.00681 0.01597 0.02277 2.79967 D84 0.57040 0.00114 0.00573 0.02456 0.03027 0.60067 Item Value Threshold Converged? Maximum Force 0.003221 0.002500 NO RMS Force 0.000732 0.001667 YES Maximum Displacement 0.074775 0.010000 NO RMS Displacement 0.025194 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531195 0.000000 3 C 2.487402 1.551417 0.000000 4 C 2.879231 2.548193 1.538864 0.000000 5 C 2.395944 2.935311 2.560383 1.542403 0.000000 6 C 3.066256 3.845742 3.318544 2.595756 1.536703 7 O 1.408096 2.414519 3.746227 4.180281 3.585536 8 O 2.459516 1.406412 2.443692 3.072608 3.580534 9 O 2.957188 2.474208 1.427460 2.363935 3.015345 10 O 3.541431 2.971552 2.362227 1.432713 2.439910 11 O 1.423317 2.424407 2.867497 2.443555 1.426040 12 O 3.567221 4.728036 4.550986 3.801476 2.384754 13 P 4.018489 5.370893 5.449242 5.054570 3.696801 14 O 4.577186 6.067778 6.424455 5.948439 4.454968 15 O 3.550956 4.819954 5.032418 5.077203 3.982964 16 O 5.503769 6.747657 6.578416 6.076014 4.808868 17 P 2.620033 3.922150 5.088661 5.378818 4.427374 18 O 3.814443 4.791864 6.175936 6.639813 5.848489 19 O 3.076613 4.271829 5.237062 5.750023 4.888203 20 O 3.293918 4.751257 5.705675 5.592368 4.339629 21 H 1.096896 2.153357 2.708547 3.208012 2.646540 22 H 2.144740 1.097602 2.177355 3.487887 3.906347 23 H 3.431864 2.160085 1.097964 2.150174 3.480410 24 H 3.823709 3.482846 2.153296 1.099870 2.181352 25 H 3.276373 3.828093 3.469847 2.155570 1.098548 26 H 4.063169 4.623441 3.779828 2.853298 2.171295 27 H 2.884912 3.600639 3.101804 2.900075 2.198541 28 H 2.678988 1.924382 2.522831 2.629871 3.130754 29 H 3.325442 2.661028 1.961171 3.220461 3.892506 30 H 4.069841 3.777521 3.218268 1.968835 2.531919 31 H 4.032576 5.553987 6.123113 5.738262 4.272711 32 H 5.944289 7.180628 7.057636 6.726685 5.529588 33 H 4.266233 5.225284 6.632548 6.957292 6.125590 34 H 3.168414 4.457645 5.155801 5.518284 4.544503 6 7 8 9 10 6 C 0.000000 7 O 4.244570 0.000000 8 O 4.821344 2.847300 0.000000 9 O 3.067671 4.258838 3.694856 0.000000 10 O 3.811620 4.575178 2.795332 3.576608 0.000000 11 O 2.464222 2.274124 2.932482 3.502178 2.954941 12 O 1.440120 4.383034 5.601540 4.371279 4.799866 13 P 2.658245 4.512831 6.376091 5.037524 6.127245 14 O 3.820915 4.661678 6.843923 6.266333 6.776953 15 O 3.017883 3.989643 5.991125 4.424909 6.253339 16 O 3.487429 6.098488 7.811041 5.964089 7.225174 17 P 4.669711 1.626355 4.470476 5.301659 5.928451 18 O 6.231101 2.486897 5.058450 6.495372 7.004428 19 O 4.709476 2.560053 5.181559 5.033593 6.590284 20 O 4.507022 2.621114 5.204228 5.958647 6.089119 21 H 2.727608 2.057628 3.377359 2.601757 4.200865 22 H 4.582263 2.684832 2.016462 2.682104 3.972283 23 H 4.316248 4.550737 2.588929 2.098376 2.476514 24 H 2.723210 5.182199 4.080571 2.495123 2.090334 25 H 2.120774 4.266977 4.185513 4.037706 2.560051 26 H 1.094268 5.299714 5.547866 3.432039 4.042744 27 H 1.090297 4.083715 4.801276 2.455964 4.260160 28 H 4.543494 3.213140 0.974799 3.888084 2.029780 29 H 3.927765 4.452377 3.887002 0.969771 4.287843 30 H 3.889061 5.040895 3.558134 4.306020 0.970064 31 H 3.958642 3.889359 6.212740 6.132907 6.440076 32 H 4.170040 6.466701 8.322615 6.306875 7.939986 33 H 6.645853 2.895760 5.269335 7.103788 7.158058 34 H 4.080980 3.046915 5.509333 4.772275 6.507258 11 12 13 14 15 11 O 0.000000 12 O 2.787010 0.000000 13 P 3.674386 1.593202 0.000000 14 O 4.080512 2.503950 1.574491 0.000000 15 O 3.769197 2.597590 1.501457 2.616912 0.000000 16 O 5.101016 2.509624 1.603629 2.510449 2.583157 17 P 3.171306 4.344213 3.947386 3.743389 3.419465 18 O 4.499746 5.931081 5.471491 5.084445 4.858810 19 O 3.926938 4.483644 3.711177 3.902295 2.658750 20 O 3.188377 3.775333 3.391066 2.685468 3.447467 21 H 2.080132 3.249768 3.428361 4.258480 2.680798 22 H 3.354766 5.453602 5.860251 6.602241 5.046707 23 H 3.811206 5.591681 6.540221 7.509566 6.106943 24 H 3.382075 4.054294 5.365738 6.420225 5.453225 25 H 1.994388 2.548295 4.043178 4.558563 4.663172 26 H 3.393763 2.060477 3.331753 4.539267 3.832962 27 H 2.817616 2.093644 2.701427 4.069698 2.504800 28 H 2.643289 5.299063 6.269965 6.689164 6.112987 29 H 4.161666 5.149904 5.616536 6.838351 4.778826 30 H 3.166433 4.705234 6.150388 6.686730 6.503683 31 H 3.596775 2.804754 2.138696 1.001647 2.805164 32 H 5.740550 3.331154 2.145520 2.995749 2.627045 33 H 4.724199 6.259841 5.908422 5.316679 5.504577 34 H 3.816828 3.768304 2.831463 3.248446 1.677422 16 17 18 19 20 16 O 0.000000 17 P 5.501685 0.000000 18 O 6.980477 1.597749 0.000000 19 O 5.084915 1.577537 2.468800 0.000000 20 O 4.884436 1.493914 2.603349 2.618738 0.000000 21 H 4.823454 2.730138 4.057719 2.604892 3.447430 22 H 7.221131 4.078576 4.726585 4.155310 5.173637 23 H 7.632201 6.003110 6.949236 6.179921 6.684797 24 H 6.133754 6.284932 7.614973 6.498223 6.441298 25 H 5.026889 5.004863 6.397639 5.657476 4.624949 26 H 3.718353 5.761967 7.324895 5.755339 5.535045 27 H 3.542705 4.481082 6.003765 4.194100 4.611827 28 H 7.658301 4.762793 5.493879 5.607482 5.229065 29 H 6.556841 5.492710 6.528934 5.062921 6.350829 30 H 7.166777 6.258507 7.384898 7.023122 6.189970 31 H 3.404316 2.900757 4.186693 3.362291 1.704093 32 H 0.970680 5.744118 7.139453 5.084447 5.261771 33 H 7.426006 2.146582 0.970236 3.322472 2.691617 34 H 4.123530 2.160115 3.357240 1.005167 2.735550 21 22 23 24 25 21 H 0.000000 22 H 2.439784 0.000000 23 H 3.736154 2.556813 0.000000 24 H 3.932056 4.293483 2.533084 0.000000 25 H 3.644575 4.864624 4.246861 2.613931 0.000000 26 H 3.732471 5.370645 4.632143 2.553116 2.444681 27 H 2.206221 4.107763 4.125709 3.026940 3.057674 28 H 3.653820 2.812648 2.696218 3.653646 3.528376 29 H 2.908578 2.459804 2.341264 3.392435 4.941517 30 H 4.729287 4.828292 3.417828 2.414224 2.222338 31 H 3.883466 6.078291 7.186474 6.364659 4.413414 32 H 5.146513 7.526597 8.109183 6.781393 5.862609 33 H 4.681167 5.286335 7.375189 7.973538 6.532856 34 H 2.459378 4.463351 6.171796 6.143291 5.302148 26 27 28 29 30 26 H 0.000000 27 H 1.776069 0.000000 28 H 5.182757 4.738084 0.000000 29 H 4.338895 3.175482 4.288736 0.000000 30 H 4.003873 4.553220 2.677391 5.100277 0.000000 31 H 4.827334 4.191794 6.094992 6.661545 6.395448 32 H 4.431369 4.000913 8.265538 6.786461 7.959694 33 H 7.726853 6.560226 5.601230 7.209700 7.452854 34 H 5.072605 3.537115 5.827516 4.906696 6.879446 31 32 33 34 31 H 0.000000 32 H 3.857457 0.000000 33 H 4.352003 7.662335 0.000000 34 H 2.932154 4.096413 4.123248 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.022738 0.760334 0.210400 2 6 0 2.492264 0.857857 0.629373 3 6 0 3.003073 -0.584261 0.886792 4 6 0 2.734330 -1.491793 -0.326578 5 6 0 1.281667 -1.380880 -0.833011 6 6 0 0.253505 -2.197719 -0.034817 7 8 0 0.509713 2.038861 -0.080993 8 8 0 3.301788 1.527887 -0.305360 9 8 0 2.337203 -1.205385 1.986094 10 8 0 3.644989 -1.046522 -1.339050 11 8 0 0.899878 -0.014485 -0.977199 12 8 0 -1.010798 -2.024756 -0.702326 13 15 0 -2.306003 -1.485281 0.052461 14 8 0 -3.118293 -0.720376 -1.058453 15 8 0 -2.009422 -0.723572 1.311910 16 8 0 -3.159977 -2.815043 0.324655 17 15 0 -1.099837 2.271485 -0.064692 18 8 0 -1.175534 3.867296 -0.043302 19 8 0 -1.580099 1.899092 1.391088 20 8 0 -1.823609 1.628001 -1.202173 21 1 0 0.449155 0.306694 1.027954 22 1 0 2.545656 1.434704 1.561643 23 1 0 4.088767 -0.537005 1.043507 24 1 0 2.956472 -2.529131 -0.036242 25 1 0 1.244955 -1.769262 -1.859957 26 1 0 0.510655 -3.260836 -0.067619 27 1 0 0.189336 -1.884078 1.007420 28 1 0 3.359639 0.947120 -1.086126 29 1 0 2.535625 -0.697528 2.788069 30 1 0 3.429298 -1.500675 -2.168656 31 1 0 -2.681238 0.156808 -1.265403 32 1 0 -3.725978 -2.701448 1.105012 33 1 0 -1.177774 4.228193 -0.943916 34 1 0 -1.889143 0.944173 1.445716 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3674560 0.2700655 0.1868611 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2353.5823685440 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.60409063 A.U. after 11 cycles Convg = 0.5228D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011523681 RMS 0.001699631 Step number 22 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.02D-01 RLast= 2.00D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00359 0.00529 0.00910 0.01017 0.01164 Eigenvalues --- 0.01335 0.01616 0.02296 0.02971 0.03582 Eigenvalues --- 0.03696 0.04199 0.04443 0.04623 0.04738 Eigenvalues --- 0.04944 0.05048 0.05429 0.05510 0.05595 Eigenvalues --- 0.05716 0.05866 0.06187 0.06512 0.06716 Eigenvalues --- 0.06955 0.07232 0.07438 0.07719 0.08811 Eigenvalues --- 0.10333 0.10660 0.11546 0.11870 0.13171 Eigenvalues --- 0.13699 0.14203 0.14778 0.14932 0.15369 Eigenvalues --- 0.15562 0.15716 0.16014 0.16039 0.16058 Eigenvalues --- 0.16096 0.16274 0.16445 0.17228 0.17920 Eigenvalues --- 0.19127 0.19826 0.20726 0.21313 0.21832 Eigenvalues --- 0.22404 0.23464 0.25502 0.26247 0.26324 Eigenvalues --- 0.26892 0.27413 0.28591 0.33629 0.34121 Eigenvalues --- 0.34311 0.34355 0.34403 0.34406 0.34485 Eigenvalues --- 0.34821 0.36658 0.38514 0.41405 0.41573 Eigenvalues --- 0.42081 0.49076 0.51172 0.51420 0.51632 Eigenvalues --- 0.55182 0.57398 0.69648 0.75892 0.77103 Eigenvalues --- 0.77539 0.82148 0.87793 0.94203 0.96861 Eigenvalues --- 0.99433 1.00251 1.00935 1.02489 1.24021 Eigenvalues --- 4.596971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.483 < 0.490 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.95470 0.27952 -0.09566 -0.15311 0.02332 DIIS coeff's: -0.01047 0.00170 Cosine: 0.972 > 0.560 Length: 0.733 GDIIS step was calculated using 7 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.02481868 RMS(Int)= 0.00060001 Iteration 2 RMS(Cart)= 0.00140392 RMS(Int)= 0.00001954 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00001953 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001953 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89354 0.00075 0.00044 0.00156 0.00201 2.89555 R2 2.66092 -0.00000 -0.00369 0.00329 -0.00039 2.66052 R3 2.68968 -0.00156 0.00201 -0.00162 0.00039 2.69007 R4 2.07283 -0.00023 0.00036 -0.00132 -0.00096 2.07187 R5 2.93175 0.00088 -0.00033 0.00013 -0.00019 2.93156 R6 2.65773 0.00020 -0.00031 0.00046 0.00015 2.65788 R7 2.07417 0.00000 -0.00090 0.00021 -0.00070 2.07347 R8 2.90803 0.00098 -0.00025 -0.00008 -0.00033 2.90770 R9 2.69751 -0.00046 0.00077 -0.00065 0.00012 2.69762 R10 2.07485 -0.00002 -0.00033 -0.00026 -0.00059 2.07426 R11 2.91472 -0.00008 0.00030 0.00004 0.00033 2.91504 R12 2.70743 -0.00031 0.00141 -0.00200 -0.00059 2.70684 R13 2.07845 -0.00007 -0.00020 0.00030 0.00010 2.07855 R14 2.90395 -0.00163 -0.00112 0.00264 0.00153 2.90547 R15 2.69482 -0.00293 0.00016 -0.00321 -0.00305 2.69177 R16 2.07595 -0.00019 0.00029 -0.00047 -0.00018 2.07577 R17 2.72143 0.00102 -0.00040 0.00334 0.00294 2.72437 R18 2.06787 0.00027 -0.00029 0.00008 -0.00021 2.06766 R19 2.06036 -0.00029 0.00016 -0.00062 -0.00046 2.05990 R20 3.07337 0.00018 -0.00144 0.00139 -0.00005 3.07331 R21 1.84210 0.00004 0.00011 -0.00041 -0.00030 1.84180 R22 1.83260 0.00011 -0.00010 -0.00007 -0.00017 1.83243 R23 1.83316 0.00021 0.00012 -0.00007 0.00005 1.83321 R24 3.01072 0.00444 -0.00382 0.00363 -0.00019 3.01053 R25 2.97536 0.00348 -0.00464 -0.00007 -0.00471 2.97065 R26 2.83734 0.00045 0.00153 0.00365 0.00518 2.84252 R27 3.03042 0.00313 -0.00474 0.00050 -0.00424 3.02618 R28 1.89284 0.00249 -0.00004 0.00783 0.00779 1.90062 R29 1.83432 0.00071 -0.00098 0.00113 0.00015 1.83447 R30 3.01931 0.00181 -0.00405 -0.00024 -0.00429 3.01502 R31 2.98111 0.00391 -0.00499 -0.00016 -0.00514 2.97597 R32 2.82309 0.00059 0.00072 0.00253 0.00325 2.82634 R33 1.83348 0.00062 -0.00103 0.00139 0.00036 1.83384 R34 1.89949 -0.00066 0.00241 0.00405 0.00646 1.90595 A1 1.92672 0.00453 -0.00001 -0.00043 -0.00042 1.92631 A2 1.92391 0.00059 -0.00174 0.00340 0.00160 1.92551 A3 1.90102 -0.00021 0.00136 0.00122 0.00259 1.90361 A4 1.86519 -0.00269 -0.00032 -0.00331 -0.00362 1.86158 A5 1.91690 -0.00231 0.00083 0.00043 0.00125 1.91814 A6 1.93010 0.00009 -0.00014 -0.00139 -0.00152 1.92859 A7 1.87779 -0.00160 0.00055 0.00067 0.00117 1.87896 A8 1.98329 0.00013 0.00357 -0.00146 0.00214 1.98543 A9 1.88869 0.00053 0.00094 0.00100 0.00196 1.89065 A10 1.94294 0.00165 -0.00044 0.00158 0.00114 1.94408 A11 1.90877 -0.00019 0.00022 -0.00163 -0.00141 1.90736 A12 1.86098 -0.00053 -0.00487 -0.00024 -0.00513 1.85585 A13 1.93892 0.00079 -0.00055 -0.00144 -0.00204 1.93688 A14 1.95915 -0.00118 0.00024 -0.00155 -0.00132 1.95782 A15 1.88520 0.00077 0.00004 0.00266 0.00273 1.88793 A16 1.84330 0.00012 -0.00179 0.00308 0.00130 1.84460 A17 1.88663 -0.00034 0.00166 -0.00285 -0.00118 1.88545 A18 1.94988 -0.00014 0.00045 -0.00007 0.00037 1.95024 A19 1.96163 -0.00133 0.00094 -0.00112 -0.00025 1.96138 A20 1.83684 0.00109 0.00215 -0.00472 -0.00255 1.83430 A21 1.88894 0.00007 0.00013 0.00244 0.00259 1.89153 A22 1.92224 -0.00017 -0.00086 0.00132 0.00047 1.92271 A23 1.92273 0.00074 -0.00030 -0.00274 -0.00301 1.91972 A24 1.92974 -0.00040 -0.00201 0.00496 0.00294 1.93268 A25 2.00576 0.00404 0.00003 -0.00288 -0.00283 2.00293 A26 1.93291 0.00191 0.00184 0.00388 0.00564 1.93855 A27 1.88914 -0.00137 -0.00040 -0.00249 -0.00289 1.88625 A28 1.96353 -0.00635 0.00021 -0.00036 -0.00012 1.96341 A29 1.84968 0.00058 -0.00201 0.00252 0.00048 1.85015 A30 1.80831 0.00097 0.00011 -0.00067 -0.00055 1.80776 A31 1.85750 -0.00504 0.00004 0.01071 0.01074 1.86824 A32 1.92157 0.00264 -0.00002 -0.00495 -0.00495 1.91662 A33 1.96383 -0.00034 -0.00006 0.00052 0.00044 1.96427 A34 1.88504 0.00184 -0.00023 -0.00804 -0.00825 1.87679 A35 1.93570 0.00145 -0.00031 0.00039 0.00005 1.93575 A36 1.89860 -0.00045 0.00055 0.00099 0.00154 1.90013 A37 2.08102 -0.01152 0.00550 -0.00392 0.00158 2.08260 A38 1.85736 0.00088 -0.00596 0.00703 0.00107 1.85843 A39 1.88972 0.00001 -0.00020 0.00053 0.00033 1.89005 A40 1.89392 0.00007 0.00136 -0.00151 -0.00014 1.89378 A41 1.99778 -0.00077 0.00124 0.00378 0.00490 2.00269 A42 2.13505 0.00179 -0.00178 0.00343 0.00165 2.13670 A43 1.82311 -0.00066 0.00495 -0.00333 0.00161 1.82471 A44 1.99171 0.00120 -0.00313 0.00745 0.00430 1.99600 A45 1.80550 -0.00006 0.00051 -0.00332 -0.00284 1.80266 A46 2.03453 -0.00170 0.00013 -0.00215 -0.00202 2.03252 A47 1.82128 0.00052 0.00048 0.00104 0.00151 1.82279 A48 1.96436 0.00074 -0.00221 -0.00043 -0.00265 1.96171 A49 1.92422 0.00118 0.00283 0.00266 0.00549 1.92971 A50 1.92829 0.00008 0.00175 -0.00339 -0.00164 1.92665 A51 1.76184 0.00107 -0.00060 0.00068 0.00006 1.76189 A52 1.85123 -0.00088 0.00410 0.00001 0.00411 1.85534 A53 1.99351 -0.00001 -0.00226 0.00289 0.00061 1.99412 A54 1.78134 0.00087 -0.00063 0.00417 0.00353 1.78488 A55 2.00144 0.00053 -0.00065 -0.00245 -0.00311 1.99833 A56 2.04145 -0.00126 0.00036 -0.00446 -0.00410 2.03735 A57 1.93821 -0.00015 0.00128 -0.00188 -0.00059 1.93762 A58 1.94767 0.00002 -0.00267 -0.00496 -0.00763 1.94004 D1 -3.10841 -0.00092 -0.00104 0.00709 0.00605 -3.10235 D2 -0.94914 0.00011 0.00121 0.00863 0.00984 -0.93930 D3 1.11412 -0.00012 -0.00208 0.00812 0.00604 1.12016 D4 -1.05178 -0.00109 -0.00254 0.00485 0.00233 -1.04945 D5 1.10749 -0.00006 -0.00029 0.00639 0.00611 1.11360 D6 -3.11244 -0.00028 -0.00358 0.00587 0.00231 -3.11012 D7 1.06878 -0.00074 -0.00292 0.00605 0.00313 1.07190 D8 -3.05514 0.00029 -0.00067 0.00759 0.00691 -3.04823 D9 -0.99188 0.00007 -0.00396 0.00708 0.00311 -0.98877 D10 -2.78955 0.00009 -0.01071 -0.01207 -0.02279 -2.81235 D11 1.40125 -0.00155 -0.00840 -0.01394 -0.02231 1.37894 D12 -0.69307 0.00122 -0.00850 -0.01055 -0.01905 -0.71212 D13 1.12688 0.00137 -0.00169 -0.01242 -0.01414 1.11274 D14 -3.06212 0.00555 -0.00290 -0.01301 -0.01592 -3.07804 D15 -0.97630 0.00119 -0.00217 -0.01527 -0.01744 -0.99374 D16 0.93286 -0.00020 0.00290 0.00285 0.00574 0.93861 D17 -1.12664 -0.00010 0.00538 0.00094 0.00632 -1.12032 D18 2.99919 0.00031 0.00463 0.00018 0.00481 3.00400 D19 -1.25078 -0.00034 -0.00171 0.00318 0.00146 -1.24932 D20 2.97290 -0.00024 0.00077 0.00127 0.00204 2.97494 D21 0.81555 0.00017 0.00001 0.00051 0.00052 0.81607 D22 2.98050 -0.00057 0.00444 0.00354 0.00797 2.98847 D23 0.92100 -0.00047 0.00691 0.00163 0.00854 0.92954 D24 -1.23636 -0.00005 0.00616 0.00087 0.00703 -1.22933 D25 -1.20605 -0.00012 0.06617 -0.00390 0.06229 -1.14376 D26 0.91735 -0.00088 0.06919 -0.00289 0.06626 0.98361 D27 2.99797 -0.00050 0.06614 -0.00412 0.06205 3.06002 D28 -0.85127 0.00138 0.00161 -0.00413 -0.00250 -0.85376 D29 1.24104 0.00113 0.00246 -0.00613 -0.00367 1.23738 D30 -2.97856 0.00126 0.00130 -0.00164 -0.00033 -2.97890 D31 1.27718 0.00047 0.00044 -0.00490 -0.00445 1.27273 D32 -2.91370 0.00022 0.00128 -0.00690 -0.00562 -2.91932 D33 -0.85012 0.00035 0.00012 -0.00241 -0.00228 -0.85240 D34 -2.91673 0.00019 0.00085 -0.00479 -0.00392 -2.92065 D35 -0.82442 -0.00006 0.00169 -0.00679 -0.00509 -0.82951 D36 1.23916 0.00007 0.00054 -0.00230 -0.00176 1.23740 D37 -1.09707 0.00017 -0.01103 -0.00705 -0.01811 -1.11518 D38 3.07075 -0.00019 -0.00933 -0.00639 -0.01570 3.05505 D39 1.02367 0.00022 -0.01049 -0.00477 -0.01525 1.00842 D40 -1.40334 0.00263 -0.00676 -0.00168 -0.00844 -1.41178 D41 0.84551 -0.00106 -0.00478 -0.00117 -0.00595 0.83957 D42 2.81667 0.00033 -0.00393 -0.00133 -0.00527 2.81140 D43 2.83785 0.00221 -0.00946 0.00404 -0.00541 2.83244 D44 -1.19648 -0.00147 -0.00749 0.00456 -0.00292 -1.19940 D45 0.77468 -0.00008 -0.00663 0.00439 -0.00224 0.77243 D46 0.70463 0.00234 -0.00617 -0.00124 -0.00741 0.69722 D47 2.95349 -0.00135 -0.00420 -0.00073 -0.00492 2.94857 D48 -1.35854 0.00004 -0.00334 -0.00089 -0.00424 -1.36278 D49 -3.00023 0.00039 -0.01206 -0.03248 -0.04451 -3.04474 D50 -0.88202 -0.00064 -0.01012 -0.03591 -0.04607 -0.92809 D51 1.24705 -0.00010 -0.01240 -0.03518 -0.04758 1.19946 D52 -3.08549 -0.00129 0.00933 0.02258 0.03189 -3.05360 D53 -1.04678 -0.00057 0.00907 0.01651 0.02554 -1.02124 D54 1.07419 0.00049 0.00972 0.01462 0.02430 1.09849 D55 0.96415 -0.00178 0.00651 0.01998 0.02652 0.99067 D56 3.00285 -0.00107 0.00624 0.01391 0.02017 3.02303 D57 -1.15935 -0.00000 0.00689 0.01202 0.01893 -1.14042 D58 -1.00026 -0.00020 0.00742 0.01952 0.02695 -0.97331 D59 1.03845 0.00051 0.00716 0.01345 0.02060 1.05905 D60 -3.12376 0.00158 0.00781 0.01156 0.01936 -3.10440 D61 -0.99592 -0.00037 0.00456 0.00960 0.01417 -0.98174 D62 1.27545 0.00145 0.00635 0.00868 0.01506 1.29051 D63 -3.01794 -0.00017 0.00415 0.01110 0.01526 -3.00267 D64 -2.17250 0.00418 0.01903 0.04546 0.06448 -2.10803 D65 2.04775 0.00281 0.01915 0.04969 0.06886 2.11660 D66 -0.03120 0.00138 0.01881 0.05322 0.07203 0.04083 D67 2.88468 0.00005 0.00251 0.00303 0.00553 2.89021 D68 1.03297 -0.00101 0.00223 -0.00171 0.00052 1.03349 D69 -1.24148 0.00141 0.00007 0.00203 0.00210 -1.23938 D70 2.60876 -0.00164 -0.01551 -0.03825 -0.05377 2.55499 D71 0.36730 0.00024 -0.01740 -0.03798 -0.05537 0.31193 D72 -1.77280 -0.00132 -0.01316 -0.03943 -0.05259 -1.82539 D73 -1.30062 -0.00084 -0.01568 -0.04535 -0.06102 -1.36164 D74 0.91456 -0.00097 -0.01569 -0.03976 -0.05545 0.85911 D75 3.09252 -0.00072 -0.01809 -0.04092 -0.05903 3.03349 D76 2.67365 0.00104 -0.00786 0.00651 -0.00135 2.67230 D77 -1.70654 0.00049 -0.00216 0.00206 -0.00009 -1.70663 D78 0.51548 -0.00080 -0.00306 -0.00016 -0.00323 0.51225 D79 1.54676 0.00063 0.00507 0.01173 0.01681 1.56357 D80 -2.82974 0.00025 0.00907 0.01310 0.02217 -2.80757 D81 -0.60480 -0.00037 0.00863 0.00904 0.01767 -0.58713 D82 -1.64594 0.00187 0.03395 0.04153 0.07549 -1.57046 D83 2.79967 0.00067 0.03361 0.03931 0.07291 2.87258 D84 0.60067 0.00010 0.03473 0.04202 0.07675 0.67742 Item Value Threshold Converged? Maximum Force 0.011524 0.002500 NO RMS Force 0.001700 0.001667 NO Maximum Displacement 0.134679 0.010000 NO RMS Displacement 0.025208 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532260 0.000000 3 C 2.489244 1.551317 0.000000 4 C 2.881945 2.546185 1.538690 0.000000 5 C 2.398529 2.933708 2.560166 1.542575 0.000000 6 C 3.078592 3.852820 3.321190 2.594237 1.537511 7 O 1.407887 2.414893 3.747063 4.179014 3.584441 8 O 2.462200 1.406491 2.444622 3.070605 3.579152 9 O 2.953965 2.473075 1.427521 2.365006 3.013659 10 O 3.540876 2.964133 2.359548 1.432400 2.440203 11 O 1.423523 2.426812 2.870124 2.447135 1.424424 12 O 3.614785 4.764108 4.571137 3.807930 2.396172 13 P 4.018299 5.374660 5.454398 5.046640 3.679075 14 O 4.565281 6.054095 6.408518 5.912728 4.412060 15 O 3.522945 4.809031 5.032653 5.065655 3.955516 16 O 5.508279 6.760731 6.601477 6.096772 4.820115 17 P 2.621038 3.927310 5.094752 5.376916 4.421955 18 O 3.813616 4.796161 6.180747 6.635682 5.841103 19 O 3.081929 4.293644 5.260857 5.761280 4.887549 20 O 3.295935 4.750806 5.706004 5.583228 4.329329 21 H 1.096387 2.155820 2.714290 3.217195 2.656401 22 H 2.146857 1.097233 2.175951 3.485906 3.906787 23 H 3.434830 2.161816 1.097653 2.148914 3.479799 24 H 3.826269 3.482703 2.155113 1.099924 2.179345 25 H 3.276535 3.822340 3.467382 2.153493 1.098451 26 H 4.067161 4.615292 3.763516 2.835610 2.168319 27 H 2.892169 3.612557 3.114779 2.908658 2.199387 28 H 2.654379 1.925070 2.553587 2.650822 3.121418 29 H 3.332615 2.667910 1.961380 3.220751 3.895558 30 H 4.095841 3.787889 3.218365 1.968483 2.551151 31 H 4.023704 5.542798 6.112795 5.713632 4.244099 32 H 5.932412 7.183093 7.077475 6.745640 5.534523 33 H 4.270951 5.233076 6.639076 6.953876 6.119328 34 H 3.116250 4.416709 5.113915 5.469329 4.491354 6 7 8 9 10 6 C 0.000000 7 O 4.258036 0.000000 8 O 4.826876 2.845270 0.000000 9 O 3.068990 4.258008 3.694988 0.000000 10 O 3.810199 4.567499 2.786614 3.576168 0.000000 11 O 2.463489 2.271068 2.940606 3.496677 2.961757 12 O 1.441676 4.438292 5.635484 4.386179 4.806719 13 P 2.660699 4.513371 6.370387 5.052690 6.110073 14 O 3.808330 4.654953 6.814799 6.266243 6.725525 15 O 3.017313 3.956842 5.969621 4.441194 6.230140 16 O 3.512895 6.095682 7.818294 5.993473 7.239645 17 P 4.685468 1.626328 4.467089 5.311265 5.916163 18 O 6.244472 2.485193 5.053828 6.504022 6.988753 19 O 4.726435 2.561823 5.195027 5.061373 6.592531 20 O 4.522425 2.623027 5.192065 5.966056 6.066807 21 H 2.750194 2.057937 3.379993 2.602537 4.205663 22 H 4.594309 2.689519 2.012485 2.682679 3.962670 23 H 4.315944 4.552780 2.592825 2.098442 2.474235 24 H 2.715078 5.181743 4.079964 2.499896 2.092173 25 H 2.121771 4.261166 4.177796 4.036654 2.556918 26 H 1.094158 5.307424 5.538112 3.416746 4.027515 27 H 1.090054 4.091689 4.811722 2.468536 4.266980 28 H 4.539643 3.164788 0.974638 3.910427 2.054836 29 H 3.936116 4.464482 3.892465 0.969682 4.285105 30 H 3.897469 5.064379 3.569445 4.305262 0.970092 31 H 3.962539 3.881396 6.186663 6.136012 6.399658 32 H 4.194000 6.442129 8.317587 6.337326 7.950403 33 H 6.658827 2.902173 5.268851 7.113330 7.143165 34 H 4.050271 3.009659 5.466124 4.735322 6.452315 11 12 13 14 15 11 O 0.000000 12 O 2.813966 0.000000 13 P 3.643044 1.593102 0.000000 14 O 4.028706 2.503463 1.571998 0.000000 15 O 3.714454 2.603384 1.504197 2.615451 0.000000 16 O 5.088478 2.504968 1.601385 2.508175 2.581225 17 P 3.155649 4.401229 3.951475 3.748708 3.388396 18 O 4.486103 5.985820 5.474530 5.090966 4.830634 19 O 3.910495 4.529206 3.716717 3.914689 2.637190 20 O 3.168175 3.832461 3.392432 2.683563 3.415881 21 H 2.078853 3.305468 3.446911 4.271235 2.670702 22 H 3.357258 5.497889 5.878709 6.608661 5.052604 23 H 3.816697 5.607356 6.544559 7.491038 6.109375 24 H 3.382366 4.044158 5.359102 6.385467 5.450700 25 H 1.992537 2.549132 4.016054 4.497720 4.629344 26 H 3.391327 2.055717 3.353593 4.543410 3.852254 27 H 2.809292 2.094852 2.705106 4.063624 2.508213 28 H 2.621142 5.304845 6.227983 6.607085 6.059199 29 H 4.164748 5.177641 5.648267 6.859398 4.814711 30 H 3.204103 4.723495 6.147842 6.652354 6.495725 31 H 3.554777 2.840664 2.143239 1.005767 2.789244 32 H 5.713131 3.326362 2.142431 2.992795 2.621050 33 H 4.715643 6.313154 5.904044 5.310352 5.469690 34 H 3.749708 3.780155 2.833400 3.281972 1.643223 16 17 18 19 20 16 O 0.000000 17 P 5.491345 0.000000 18 O 6.965276 1.595479 0.000000 19 O 5.064291 1.574817 2.468440 0.000000 20 O 4.876837 1.495634 2.600245 2.614550 0.000000 21 H 4.839016 2.739396 4.061854 2.616969 3.463450 22 H 7.242271 4.095282 4.742799 4.193682 5.185454 23 H 7.655959 6.010027 6.955766 6.207121 6.683913 24 H 6.160152 6.284980 7.613081 6.512510 6.433687 25 H 5.037048 4.991107 6.380732 5.647984 4.603688 26 H 3.778177 5.778597 7.337824 5.775379 5.555918 27 H 3.558207 4.492050 6.013658 4.209306 4.622093 28 H 7.640636 4.705487 5.431972 5.576274 5.157214 29 H 6.595333 5.520168 6.556448 5.112926 6.375501 30 H 7.194850 6.275965 7.399718 7.047627 6.198257 31 H 3.405735 2.899740 4.183818 3.364152 1.697401 32 H 0.970761 5.708778 7.097251 5.038949 5.230540 33 H 7.405829 2.144265 0.970428 3.318484 2.681862 34 H 4.105043 2.154943 3.366174 1.008585 2.744327 21 22 23 24 25 21 H 0.000000 22 H 2.443202 0.000000 23 H 3.741157 2.554661 0.000000 24 H 3.941974 4.294098 2.533235 0.000000 25 H 3.653446 4.860880 4.243464 2.611136 0.000000 26 H 3.747742 5.366434 4.609877 2.525088 2.449439 27 H 2.222255 4.125640 4.137596 3.034022 3.058262 28 H 3.638947 2.812478 2.747877 3.681749 3.508812 29 H 2.919150 2.469572 2.336470 3.392945 4.943602 30 H 4.756637 4.834472 3.409027 2.398623 2.240814 31 H 3.897139 6.083739 7.173716 6.342479 4.370227 32 H 5.146118 7.537300 8.131580 6.812164 5.867093 33 H 4.689638 5.305304 7.383480 7.971155 6.515641 34 H 2.409841 4.439137 6.132209 6.097483 5.248355 26 27 28 29 30 26 H 0.000000 27 H 1.776759 0.000000 28 H 5.173987 4.741904 0.000000 29 H 4.327152 3.195567 4.316184 0.000000 30 H 3.992637 4.567561 2.711250 5.097915 0.000000 31 H 4.844819 4.195463 6.013378 6.683491 6.378707 32 H 4.494603 4.016026 8.236606 6.826339 7.984184 33 H 7.739362 6.569666 5.537718 7.237671 7.469702 34 H 5.049506 3.498871 5.745333 4.891652 6.848807 31 32 33 34 31 H 0.000000 32 H 3.844651 0.000000 33 H 4.337902 7.614351 0.000000 34 H 2.955617 4.063372 4.129343 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.022367 0.762395 0.226876 2 6 0 2.499376 0.857920 0.623287 3 6 0 3.012552 -0.583840 0.877379 4 6 0 2.730205 -1.490372 -0.333425 5 6 0 1.271197 -1.380242 -0.821997 6 6 0 0.257987 -2.209860 -0.016341 7 8 0 0.510426 2.040375 -0.067793 8 8 0 3.297518 1.527348 -0.321728 9 8 0 2.356115 -1.202212 1.983961 10 8 0 3.628136 -1.039661 -1.354380 11 8 0 0.877071 -0.017892 -0.954843 12 8 0 -1.015458 -2.082161 -0.680012 13 15 0 -2.302036 -1.487694 0.047519 14 8 0 -3.085183 -0.734266 -1.088353 15 8 0 -2.001713 -0.697715 1.291846 16 8 0 -3.187829 -2.787327 0.348779 17 15 0 -1.098935 2.274594 -0.061518 18 8 0 -1.173184 3.868302 -0.049814 19 8 0 -1.593679 1.905964 1.387409 20 8 0 -1.818263 1.628646 -1.202674 21 1 0 0.457742 0.315718 1.053763 22 1 0 2.570409 1.436879 1.552632 23 1 0 4.099673 -0.539629 1.022479 24 1 0 2.954055 -2.528955 -0.048697 25 1 0 1.226424 -1.763113 -1.850588 26 1 0 0.539214 -3.266915 -0.043359 27 1 0 0.188629 -1.889973 1.023409 28 1 0 3.296803 0.975262 -1.124922 29 1 0 2.575380 -0.702811 2.785712 30 1 0 3.430781 -1.521731 -2.172755 31 1 0 -2.658437 0.155850 -1.281095 32 1 0 -3.755953 -2.637704 1.121583 33 1 0 -1.185421 4.222794 -0.953095 34 1 0 -1.838479 0.929611 1.451054 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3669489 0.2704617 0.1868586 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2353.9050652879 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.60436628 A.U. after 11 cycles Convg = 0.5577D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005748182 RMS 0.001426159 Step number 23 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.85D-01 RLast= 2.83D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00362 0.00511 0.00889 0.01011 0.01176 Eigenvalues --- 0.01334 0.01529 0.02150 0.02970 0.03580 Eigenvalues --- 0.03689 0.04165 0.04457 0.04616 0.04764 Eigenvalues --- 0.04931 0.05042 0.05402 0.05509 0.05605 Eigenvalues --- 0.05730 0.05874 0.06127 0.06517 0.06722 Eigenvalues --- 0.06978 0.07255 0.07418 0.07703 0.08842 Eigenvalues --- 0.10244 0.10719 0.11602 0.12265 0.13242 Eigenvalues --- 0.13783 0.14186 0.14713 0.14963 0.15554 Eigenvalues --- 0.15618 0.15788 0.16017 0.16036 0.16092 Eigenvalues --- 0.16104 0.16247 0.16776 0.17174 0.17968 Eigenvalues --- 0.19200 0.19827 0.20764 0.21316 0.21842 Eigenvalues --- 0.22778 0.23569 0.25781 0.26261 0.26299 Eigenvalues --- 0.26778 0.27448 0.28599 0.34105 0.34285 Eigenvalues --- 0.34335 0.34359 0.34403 0.34406 0.34784 Eigenvalues --- 0.36339 0.38032 0.38477 0.41401 0.41549 Eigenvalues --- 0.42050 0.51156 0.51414 0.51626 0.54177 Eigenvalues --- 0.54946 0.61122 0.73808 0.75434 0.77124 Eigenvalues --- 0.77530 0.81906 0.90380 0.95376 0.98109 Eigenvalues --- 0.99902 1.00239 1.00960 1.03577 1.25852 Eigenvalues --- 4.569781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.133 < 0.410 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.88045 0.55714 -0.35778 -0.35446 0.16280 DIIS coeff's: 0.10740 -0.00293 0.00737 Cosine: 0.944 > 0.490 Length: 1.074 GDIIS step was calculated using 8 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.01888509 RMS(Int)= 0.00016580 Iteration 2 RMS(Cart)= 0.00038987 RMS(Int)= 0.00002336 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00002336 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89555 0.00010 0.00121 -0.00187 -0.00065 2.89490 R2 2.66052 0.00118 0.00166 0.00232 0.00398 2.66451 R3 2.69007 -0.00224 -0.00038 -0.00091 -0.00130 2.68877 R4 2.07187 0.00004 -0.00040 -0.00006 -0.00046 2.07141 R5 2.93156 0.00136 -0.00062 -0.00039 -0.00098 2.93059 R6 2.65788 -0.00007 -0.00055 0.00148 0.00092 2.65880 R7 2.07347 0.00015 0.00020 0.00035 0.00054 2.07401 R8 2.90770 0.00184 0.00065 -0.00093 -0.00027 2.90743 R9 2.69762 -0.00032 -0.00023 -0.00088 -0.00112 2.69651 R10 2.07426 0.00002 0.00006 0.00002 0.00007 2.07434 R11 2.91504 -0.00026 -0.00010 0.00124 0.00112 2.91617 R12 2.70684 -0.00053 -0.00085 -0.00106 -0.00191 2.70493 R13 2.07855 -0.00014 0.00012 -0.00015 -0.00003 2.07853 R14 2.90547 -0.00247 -0.00040 -0.00048 -0.00088 2.90459 R15 2.69177 -0.00111 -0.00157 0.00123 -0.00036 2.69141 R16 2.07577 -0.00018 -0.00003 -0.00049 -0.00052 2.07525 R17 2.72437 -0.00134 -0.00028 0.00071 0.00043 2.72480 R18 2.06766 0.00026 -0.00008 0.00051 0.00042 2.06808 R19 2.05990 -0.00016 0.00017 -0.00046 -0.00028 2.05962 R20 3.07331 0.00200 0.00014 0.00014 0.00028 3.07360 R21 1.84180 -0.00023 -0.00076 -0.00035 -0.00111 1.84069 R22 1.83243 0.00015 0.00014 -0.00010 0.00003 1.83247 R23 1.83321 0.00024 0.00010 0.00001 0.00011 1.83332 R24 3.01053 0.00387 0.00052 0.00363 0.00415 3.01467 R25 2.97065 0.00466 0.00063 0.00084 0.00147 2.97211 R26 2.84252 -0.00208 0.00051 0.00069 0.00121 2.84373 R27 3.02618 0.00440 0.00017 0.00136 0.00153 3.02771 R28 1.90062 0.00014 0.00148 0.00331 0.00479 1.90541 R29 1.83447 0.00064 0.00016 0.00037 0.00053 1.83500 R30 3.01502 0.00323 -0.00007 0.00045 0.00038 3.01540 R31 2.97597 0.00495 0.00018 0.00156 0.00174 2.97771 R32 2.82634 -0.00056 0.00024 0.00042 0.00066 2.82700 R33 1.83384 0.00036 0.00025 0.00030 0.00056 1.83440 R34 1.90595 -0.00139 0.00002 0.00114 0.00117 1.90712 A1 1.92631 0.00243 0.00027 -0.00623 -0.00593 1.92038 A2 1.92551 0.00029 -0.00095 0.00196 0.00094 1.92645 A3 1.90361 0.00012 0.00088 0.00061 0.00148 1.90509 A4 1.86158 -0.00159 0.00127 0.00149 0.00281 1.86439 A5 1.91814 -0.00095 -0.00143 0.00091 -0.00054 1.91761 A6 1.92859 -0.00031 -0.00008 0.00123 0.00117 1.92975 A7 1.87896 -0.00073 -0.00032 -0.00068 -0.00103 1.87793 A8 1.98543 -0.00007 -0.00137 -0.00336 -0.00473 1.98070 A9 1.89065 -0.00002 0.00170 -0.00193 -0.00022 1.89043 A10 1.94408 0.00068 0.00086 0.00379 0.00466 1.94874 A11 1.90736 0.00036 -0.00060 -0.00169 -0.00227 1.90509 A12 1.85585 -0.00019 -0.00024 0.00372 0.00349 1.85934 A13 1.93688 0.00074 -0.00076 0.00093 0.00013 1.93702 A14 1.95782 -0.00082 -0.00266 0.00051 -0.00213 1.95569 A15 1.88793 0.00034 0.00255 -0.00028 0.00228 1.89021 A16 1.84460 0.00004 0.00214 0.00064 0.00277 1.84738 A17 1.88545 -0.00020 -0.00153 -0.00057 -0.00208 1.88337 A18 1.95024 -0.00008 0.00019 -0.00124 -0.00105 1.94919 A19 1.96138 -0.00187 -0.00054 0.00019 -0.00044 1.96094 A20 1.83430 0.00170 0.00083 -0.00205 -0.00119 1.83311 A21 1.89153 0.00017 0.00082 0.00017 0.00102 1.89254 A22 1.92271 -0.00020 0.00062 0.00242 0.00305 1.92577 A23 1.91972 0.00088 -0.00288 -0.00013 -0.00297 1.91675 A24 1.93268 -0.00069 0.00138 -0.00072 0.00065 1.93333 A25 2.00293 0.00172 -0.00315 -0.00001 -0.00312 1.99981 A26 1.93855 0.00141 0.00356 0.00212 0.00561 1.94417 A27 1.88625 -0.00017 0.00032 -0.00219 -0.00184 1.88441 A28 1.96341 -0.00364 -0.00394 0.00300 -0.00087 1.96254 A29 1.85015 0.00057 0.00240 -0.00246 -0.00010 1.85005 A30 1.80776 0.00003 0.00138 -0.00115 0.00025 1.80801 A31 1.86824 -0.00575 0.00131 -0.00064 0.00066 1.86890 A32 1.91662 0.00215 -0.00225 0.00246 0.00022 1.91684 A33 1.96427 0.00062 0.00143 -0.00126 0.00016 1.96443 A34 1.87679 0.00339 -0.00129 -0.00091 -0.00218 1.87461 A35 1.93575 0.00040 -0.00079 0.00104 0.00022 1.93597 A36 1.90013 -0.00067 0.00143 -0.00064 0.00079 1.90092 A37 2.08260 -0.00261 0.00277 0.00081 0.00358 2.08618 A38 1.85843 0.00077 -0.00018 0.00708 0.00690 1.86533 A39 1.89005 -0.00004 0.00085 -0.00113 -0.00028 1.88977 A40 1.89378 -0.00012 -0.00067 0.00155 0.00088 1.89466 A41 2.00269 0.00011 0.00292 0.00293 0.00569 2.00838 A42 2.13670 -0.00556 -0.00473 -0.00416 -0.00889 2.12781 A43 1.82471 0.00116 -0.00257 0.00688 0.00432 1.82903 A44 1.99600 -0.00088 0.00105 -0.00051 0.00055 1.99656 A45 1.80266 -0.00027 0.00063 -0.00477 -0.00411 1.79855 A46 2.03252 -0.00089 0.00016 -0.00059 -0.00044 2.03208 A47 1.82279 0.00065 0.00068 -0.00081 -0.00011 1.82267 A48 1.96171 0.00044 -0.00010 -0.00038 -0.00047 1.96124 A49 1.92971 -0.00015 0.00186 0.00012 0.00197 1.93169 A50 1.92665 0.00028 -0.00027 -0.00109 -0.00135 1.92530 A51 1.76189 -0.00049 -0.00032 -0.00126 -0.00160 1.76030 A52 1.85534 0.00180 0.00372 0.00106 0.00478 1.86012 A53 1.99412 -0.00048 0.00348 -0.00144 0.00206 1.99617 A54 1.78488 -0.00042 0.00048 0.00188 0.00234 1.78722 A55 1.99833 0.00066 -0.00171 -0.00076 -0.00246 1.99587 A56 2.03735 -0.00093 -0.00508 0.00065 -0.00445 2.03290 A57 1.93762 -0.00014 -0.00044 -0.00095 -0.00138 1.93623 A58 1.94004 0.00028 -0.00249 0.00119 -0.00131 1.93873 D1 -3.10235 0.00033 -0.00336 0.00105 -0.00230 -3.10465 D2 -0.93930 0.00061 -0.00341 0.00314 -0.00027 -0.93957 D3 1.12016 0.00031 -0.00339 0.00445 0.00107 1.12123 D4 -1.04945 0.00004 -0.00218 0.00027 -0.00189 -1.05135 D5 1.11360 0.00032 -0.00223 0.00236 0.00013 1.11373 D6 -3.11012 0.00002 -0.00221 0.00367 0.00147 -3.10866 D7 1.07190 -0.00009 -0.00231 0.00342 0.00111 1.07302 D8 -3.04823 0.00019 -0.00236 0.00551 0.00314 -3.04509 D9 -0.98877 -0.00011 -0.00234 0.00683 0.00447 -0.98429 D10 -2.81235 -0.00118 0.00060 -0.01257 -0.01200 -2.82435 D11 1.37894 -0.00192 0.00081 -0.01234 -0.01150 1.36743 D12 -0.71212 -0.00009 0.00092 -0.01519 -0.01426 -0.72638 D13 1.11274 0.00055 -0.00507 -0.00621 -0.01130 1.10144 D14 -3.07804 0.00268 -0.00450 -0.01172 -0.01623 -3.09426 D15 -0.99374 0.00042 -0.00549 -0.00905 -0.01454 -1.00827 D16 0.93861 -0.00024 0.00527 0.00268 0.00794 0.94655 D17 -1.12032 -0.00025 0.00483 0.00093 0.00575 -1.11457 D18 3.00400 0.00015 0.00453 0.00236 0.00688 3.01088 D19 -1.24932 -0.00008 0.00666 0.00487 0.01153 -1.23778 D20 2.97494 -0.00010 0.00622 0.00312 0.00934 2.98428 D21 0.81607 0.00031 0.00593 0.00455 0.01048 0.82655 D22 2.98847 -0.00047 0.00679 -0.00091 0.00588 2.99435 D23 0.92954 -0.00049 0.00635 -0.00266 0.00369 0.93323 D24 -1.22933 -0.00008 0.00606 -0.00123 0.00483 -1.22450 D25 -1.14376 -0.00084 -0.03346 -0.00082 -0.03426 -1.17802 D26 0.98361 -0.00133 -0.03424 -0.00130 -0.03555 0.94806 D27 3.06002 -0.00064 -0.03458 0.00103 -0.03356 3.02646 D28 -0.85376 0.00081 -0.00018 0.00047 0.00030 -0.85346 D29 1.23738 0.00062 0.00078 0.00221 0.00301 1.24039 D30 -2.97890 0.00079 0.00322 0.00039 0.00363 -2.97526 D31 1.27273 0.00027 -0.00247 0.00201 -0.00047 1.27226 D32 -2.91932 0.00007 -0.00151 0.00376 0.00224 -2.91708 D33 -0.85240 0.00025 0.00092 0.00193 0.00286 -0.84954 D34 -2.92065 0.00009 -0.00189 0.00062 -0.00128 -2.92193 D35 -0.82951 -0.00010 -0.00094 0.00237 0.00143 -0.82808 D36 1.23740 0.00007 0.00150 0.00054 0.00205 1.23945 D37 -1.11518 0.00033 0.00173 0.00063 0.00235 -1.11283 D38 3.05505 -0.00014 0.00281 -0.00121 0.00162 3.05667 D39 1.00842 0.00012 0.00328 -0.00026 0.00302 1.01143 D40 -1.41178 0.00187 -0.00106 -0.01307 -0.01412 -1.42590 D41 0.83957 -0.00046 -0.00602 -0.00695 -0.01298 0.82659 D42 2.81140 0.00021 -0.00235 -0.00844 -0.01081 2.80060 D43 2.83244 0.00104 -0.00215 -0.01220 -0.01434 2.81810 D44 -1.19940 -0.00130 -0.00712 -0.00608 -0.01320 -1.21260 D45 0.77243 -0.00062 -0.00345 -0.00757 -0.01102 0.76141 D46 0.69722 0.00145 -0.00239 -0.01281 -0.01519 0.68203 D47 2.94857 -0.00089 -0.00735 -0.00669 -0.01405 2.93451 D48 -1.36278 -0.00021 -0.00369 -0.00818 -0.01188 -1.37466 D49 -3.04474 0.00062 -0.00510 -0.01743 -0.02249 -3.06723 D50 -0.92809 -0.00070 -0.00492 -0.01712 -0.02209 -0.95018 D51 1.19946 -0.00019 -0.00721 -0.01613 -0.02334 1.17612 D52 -3.05360 -0.00318 -0.00088 0.00414 0.00325 -3.05035 D53 -1.02124 -0.00123 -0.00282 0.00399 0.00114 -1.02010 D54 1.09849 -0.00015 -0.00161 0.00406 0.00241 1.10091 D55 0.99067 -0.00339 0.00043 -0.00160 -0.00113 0.98954 D56 3.02303 -0.00144 -0.00151 -0.00174 -0.00323 3.01980 D57 -1.14042 -0.00035 -0.00030 -0.00168 -0.00196 -1.14238 D58 -0.97331 -0.00199 -0.00066 -0.00029 -0.00094 -0.97425 D59 1.05905 -0.00004 -0.00260 -0.00044 -0.00304 1.05601 D60 -3.10440 0.00104 -0.00139 -0.00037 -0.00177 -3.10617 D61 -0.98174 -0.00094 0.00769 0.00982 0.01758 -0.96416 D62 1.29051 -0.00045 0.00318 0.01421 0.01741 1.30791 D63 -3.00267 -0.00140 0.00498 0.01203 0.01703 -2.98564 D64 -2.10803 0.00236 0.00142 0.03899 0.04041 -2.06761 D65 2.11660 0.00109 0.00400 0.03692 0.04093 2.15754 D66 0.04083 -0.00039 0.00352 0.03766 0.04118 0.08202 D67 2.89021 -0.00014 0.00383 -0.00436 -0.00051 2.88969 D68 1.03349 -0.00002 0.00238 -0.00624 -0.00384 1.02965 D69 -1.23938 0.00008 0.00344 -0.00689 -0.00349 -1.24287 D70 2.55499 -0.00332 -0.00563 -0.02902 -0.03463 2.52036 D71 0.31193 -0.00246 -0.00452 -0.03330 -0.03785 0.27408 D72 -1.82539 -0.00232 -0.00551 -0.02926 -0.03476 -1.86015 D73 -1.36164 -0.00028 -0.00703 -0.03339 -0.04042 -1.40206 D74 0.85911 -0.00112 -0.00761 -0.02882 -0.03643 0.82268 D75 3.03349 -0.00063 -0.00709 -0.03034 -0.03742 2.99607 D76 2.67230 -0.00048 0.00421 0.00174 0.00595 2.67825 D77 -1.70663 0.00091 0.00189 0.00725 0.00914 -1.69749 D78 0.51225 0.00053 0.00252 0.00569 0.00821 0.52046 D79 1.56357 -0.00049 -0.00170 0.00837 0.00666 1.57023 D80 -2.80757 0.00116 0.00227 0.00965 0.01192 -2.79565 D81 -0.58713 0.00008 -0.00486 0.01138 0.00653 -0.58060 D82 -1.57046 -0.00075 -0.01082 0.02256 0.01178 -1.55868 D83 2.87258 -0.00061 -0.01171 0.02292 0.01118 2.88376 D84 0.67742 -0.00054 -0.00669 0.02203 0.01532 0.69274 Item Value Threshold Converged? Maximum Force 0.005748 0.002500 NO RMS Force 0.001426 0.001667 YES Maximum Displacement 0.073178 0.010000 NO RMS Displacement 0.018951 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531918 0.000000 3 C 2.487614 1.550799 0.000000 4 C 2.884849 2.545758 1.538547 0.000000 5 C 2.402146 2.933087 2.560161 1.543169 0.000000 6 C 3.092005 3.862883 3.326274 2.591751 1.537043 7 O 1.409995 2.411324 3.744672 4.182460 3.590319 8 O 2.458516 1.406979 2.448449 3.068347 3.570435 9 O 2.946300 2.470388 1.426931 2.366905 3.015703 10 O 3.548944 2.964003 2.357571 1.431388 2.442476 11 O 1.422833 2.426761 2.870145 2.452171 1.424231 12 O 3.629417 4.774147 4.575805 3.807122 2.396554 13 P 3.991096 5.350537 5.433325 5.026646 3.657675 14 O 4.515861 6.006068 6.370461 5.880869 4.380392 15 O 3.484314 4.772802 4.993199 5.028766 3.922644 16 O 5.492669 6.753743 6.604135 6.101340 4.818735 17 P 2.625670 3.928382 5.098533 5.385206 4.432766 18 O 3.815718 4.791424 6.178133 6.639276 5.849410 19 O 3.091200 4.309505 5.276534 5.776290 4.900142 20 O 3.304760 4.753637 5.715328 5.597939 4.347421 21 H 1.096144 2.156432 2.714257 3.224300 2.668379 22 H 2.146604 1.097521 2.174029 3.485044 3.908195 23 H 3.434991 2.163098 1.097691 2.147260 3.479087 24 H 3.826157 3.482435 2.155735 1.099909 2.177679 25 H 3.277273 3.815883 3.464698 2.152429 1.098174 26 H 4.079932 4.624793 3.770210 2.832039 2.168234 27 H 2.910163 3.630378 3.122770 2.906490 2.198968 28 H 2.670484 1.929776 2.548678 2.642501 3.118794 29 H 3.321890 2.663607 1.960682 3.222071 3.896823 30 H 4.118295 3.796214 3.217949 1.968221 2.563995 31 H 3.968800 5.487699 6.070891 5.686234 4.222581 32 H 5.909715 7.171363 7.077438 6.748236 5.530612 33 H 4.274853 5.227867 6.636591 6.958026 6.128361 34 H 3.118326 4.427583 5.125897 5.479170 4.497774 6 7 8 9 10 6 C 0.000000 7 O 4.276733 0.000000 8 O 4.827395 2.834782 0.000000 9 O 3.078878 4.250849 3.696655 0.000000 10 O 3.807235 4.575762 2.785082 3.575272 0.000000 11 O 2.462219 2.274573 2.936522 3.490015 2.977649 12 O 1.441905 4.461363 5.634284 4.393410 4.807200 13 P 2.656343 4.492036 6.334911 5.037168 6.090459 14 O 3.801369 4.604265 6.750404 6.236902 6.692212 15 O 3.003608 3.932261 5.927725 4.402070 6.196222 16 O 3.524072 6.077480 7.799430 6.003598 7.242265 17 P 4.714433 1.626478 4.455601 5.313601 5.926377 18 O 6.271545 2.483824 5.037608 6.499428 6.994470 19 O 4.756408 2.567256 5.201710 5.074478 6.609317 20 O 4.559684 2.625181 5.176494 5.977715 6.081244 21 H 2.776594 2.059196 3.378014 2.595601 4.215254 22 H 4.609607 2.684968 2.015677 2.679133 3.960068 23 H 4.317816 4.551372 2.603926 2.097227 2.469671 24 H 2.703607 5.183222 4.080768 2.502340 2.091737 25 H 2.121089 4.263325 4.158940 4.039816 2.554331 26 H 1.094381 5.324676 5.536721 3.434999 4.018126 27 H 1.089904 4.116236 4.822455 2.477671 4.266378 28 H 4.542683 3.182775 0.974050 3.906518 2.043622 29 H 3.948167 4.452298 3.894667 0.969700 4.282995 30 H 3.898007 5.090908 3.574501 4.305296 0.970150 31 H 3.966645 3.820306 6.117326 6.099109 6.373701 32 H 4.205819 6.414388 8.294297 6.345467 7.950460 33 H 6.685345 2.903390 5.250058 7.109378 7.149717 34 H 4.075790 3.009086 5.466801 4.747767 6.462624 11 12 13 14 15 11 O 0.000000 12 O 2.812770 0.000000 13 P 3.602289 1.595296 0.000000 14 O 3.970446 2.509993 1.572775 0.000000 15 O 3.666675 2.606246 1.504836 2.616300 0.000000 16 O 5.061528 2.503241 1.602194 2.509318 2.582023 17 P 3.156162 4.435996 3.944169 3.706147 3.390342 18 O 4.488432 6.021395 5.472046 5.057142 4.838341 19 O 3.908319 4.557674 3.703769 3.867898 2.637531 20 O 3.173117 3.878338 3.400024 2.651530 3.436645 21 H 2.078887 3.332493 3.432320 4.238122 2.636761 22 H 3.357075 5.513922 5.861050 6.565545 5.023367 23 H 3.819936 5.609869 6.523475 7.452540 6.069971 24 H 3.383386 4.035307 5.339280 6.358817 5.410980 25 H 1.992365 2.549821 4.001008 4.473032 4.604550 26 H 3.390462 2.054482 3.363925 4.551287 3.850329 27 H 2.808781 2.095094 2.697244 4.053889 2.490103 28 H 2.638896 5.312279 6.207120 6.564157 6.031522 29 H 4.156154 5.186959 5.633329 6.827526 4.777180 30 H 3.237534 4.731846 6.141962 6.639026 6.476264 31 H 3.503481 2.870202 2.147143 1.008300 2.780119 32 H 5.680356 3.326281 2.142442 2.989061 2.622415 33 H 4.721162 6.348781 5.901799 5.277012 5.478133 34 H 3.737634 3.802539 2.817580 3.235487 1.644544 16 17 18 19 20 16 O 0.000000 17 P 5.475511 0.000000 18 O 6.951388 1.595679 0.000000 19 O 5.039602 1.575736 2.471637 0.000000 20 O 4.869852 1.495983 2.598649 2.612051 0.000000 21 H 4.834703 2.749981 4.066608 2.630206 3.483830 22 H 7.240156 4.098030 4.737667 4.215434 5.190104 23 H 7.659780 6.013664 6.952261 6.224158 6.692124 24 H 6.168241 6.291999 7.615669 6.524938 6.448803 25 H 5.041919 4.998489 6.385662 5.656862 4.618780 26 H 3.812184 5.807721 7.364605 5.808805 5.593457 27 H 3.561786 4.527587 6.047627 4.248186 4.663398 28 H 7.634574 4.721200 5.444954 5.601909 5.169830 29 H 6.605156 5.518020 6.545975 5.124594 6.382489 30 H 7.207685 6.305425 7.426334 7.078563 6.233728 31 H 3.407953 2.840962 4.136007 3.298781 1.655807 32 H 0.971041 5.681616 7.071282 5.001623 5.212493 33 H 7.391268 2.143725 0.970723 3.319388 2.676586 34 H 4.078986 2.155324 3.370205 1.009203 2.743882 21 22 23 24 25 21 H 0.000000 22 H 2.442369 0.000000 23 H 3.740683 2.552489 0.000000 24 H 3.945260 4.293181 2.533078 0.000000 25 H 3.664883 4.856759 4.239321 2.612525 0.000000 26 H 3.774825 5.382027 4.611609 2.513109 2.447921 27 H 2.252758 4.150022 4.142455 3.019278 3.057583 28 H 3.652852 2.816462 2.740696 3.673149 3.495420 29 H 2.907145 2.463251 2.335878 3.395976 4.945160 30 H 4.779605 4.839700 3.401218 2.390370 2.251327 31 H 3.855727 6.028689 7.131127 6.320893 4.361042 32 H 5.133723 7.530278 8.133244 6.819687 5.869579 33 H 4.696561 5.299235 7.379933 7.974724 6.520876 34 H 2.420156 4.457505 6.145394 6.105147 5.251952 26 27 28 29 30 26 H 0.000000 27 H 1.777317 0.000000 28 H 5.169355 4.753381 0.000000 29 H 4.347984 3.209520 4.311773 0.000000 30 H 3.979765 4.569263 2.711659 5.096755 0.000000 31 H 4.861349 4.191293 5.973065 6.639704 6.379358 32 H 4.531433 4.021036 8.226814 6.834118 7.994803 33 H 7.764613 6.602701 5.550222 7.227634 7.498607 34 H 5.080448 3.533818 5.762301 4.904432 6.871678 31 32 33 34 31 H 0.000000 32 H 3.834034 0.000000 33 H 4.295448 7.587659 0.000000 34 H 2.893442 4.026578 4.130653 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.002547 0.770937 0.233841 2 6 0 2.480445 0.892703 0.618242 3 6 0 3.016979 -0.539053 0.877439 4 6 0 2.749468 -1.454588 -0.329772 5 6 0 1.288218 -1.369449 -0.818514 6 6 0 0.295560 -2.228515 -0.019053 7 8 0 0.473797 2.044294 -0.061237 8 8 0 3.254978 1.571813 -0.340141 9 8 0 2.371462 -1.160183 1.988131 10 8 0 3.642682 -0.994844 -1.349418 11 8 0 0.859841 -0.016828 -0.942389 12 8 0 -0.981219 -2.127289 -0.681380 13 15 0 -2.262708 -1.516373 0.046313 14 8 0 -3.039821 -0.749325 -1.085655 15 8 0 -1.954866 -0.735058 1.295036 16 8 0 -3.161515 -2.809328 0.342019 17 15 0 -1.137980 2.262475 -0.062135 18 8 0 -1.225639 3.855678 -0.047690 19 8 0 -1.643868 1.882661 1.381043 20 8 0 -1.847829 1.615939 -1.209337 21 1 0 0.449953 0.322061 1.067317 22 1 0 2.548702 1.476152 1.545324 23 1 0 4.103534 -0.479159 1.021439 24 1 0 2.986489 -2.489110 -0.041006 25 1 0 1.253223 -1.746661 -1.849276 26 1 0 0.600739 -3.278864 -0.055137 27 1 0 0.219141 -1.918403 1.023003 28 1 0 3.285254 1.005506 -1.132071 29 1 0 2.582869 -0.651471 2.786152 30 1 0 3.468730 -1.496483 -2.161384 31 1 0 -2.625712 0.154850 -1.251941 32 1 0 -3.733104 -2.653707 1.111427 33 1 0 -1.242555 4.210372 -0.951133 34 1 0 -1.870269 0.900930 1.439653 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3664218 0.2718726 0.1873265 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2355.3199162833 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.60474674 A.U. after 11 cycles Convg = 0.5309D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004230566 RMS 0.000876503 Step number 24 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.44D+00 RLast= 1.55D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00254 0.00544 0.00864 0.01048 0.01164 Eigenvalues --- 0.01262 0.01343 0.02009 0.02991 0.03620 Eigenvalues --- 0.03683 0.04172 0.04462 0.04624 0.04733 Eigenvalues --- 0.04940 0.05072 0.05338 0.05487 0.05605 Eigenvalues --- 0.05801 0.05874 0.06203 0.06518 0.06722 Eigenvalues --- 0.07029 0.07255 0.07396 0.07721 0.08837 Eigenvalues --- 0.10476 0.10683 0.11604 0.12134 0.13194 Eigenvalues --- 0.13785 0.14193 0.14682 0.15076 0.15531 Eigenvalues --- 0.15585 0.16016 0.16028 0.16044 0.16098 Eigenvalues --- 0.16164 0.16412 0.16708 0.17750 0.18013 Eigenvalues --- 0.19277 0.19872 0.20866 0.21257 0.22077 Eigenvalues --- 0.23348 0.23767 0.25771 0.26271 0.26414 Eigenvalues --- 0.27332 0.28179 0.29229 0.34117 0.34287 Eigenvalues --- 0.34342 0.34347 0.34402 0.34420 0.34797 Eigenvalues --- 0.36955 0.38537 0.38811 0.41314 0.41627 Eigenvalues --- 0.42510 0.51169 0.51420 0.51624 0.52328 Eigenvalues --- 0.55886 0.68023 0.73138 0.76887 0.77170 Eigenvalues --- 0.79182 0.81699 0.89078 0.95841 0.99062 Eigenvalues --- 0.99648 1.00243 1.01635 1.03457 1.26908 Eigenvalues --- 4.287411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.05396 0.29662 0.11092 -0.47356 -0.33139 DIIS coeff's: 0.36767 0.08097 -0.04452 0.10288 0.07935 DIIS coeff's: -0.24290 Cosine: 0.380 > 0.000 Length: 1.117 GDIIS step was calculated using 11 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.04321296 RMS(Int)= 0.00118085 Iteration 2 RMS(Cart)= 0.00340305 RMS(Int)= 0.00006877 Iteration 3 RMS(Cart)= 0.00001034 RMS(Int)= 0.00006863 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006863 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89490 0.00008 0.00279 -0.00093 0.00189 2.89680 R2 2.66451 0.00053 0.00136 0.00256 0.00392 2.66843 R3 2.68877 0.00004 0.00118 -0.00082 0.00032 2.68908 R4 2.07141 0.00015 -0.00087 0.00054 -0.00034 2.07107 R5 2.93059 0.00040 -0.00017 -0.00025 -0.00042 2.93016 R6 2.65880 -0.00088 0.00009 -0.00046 -0.00036 2.65844 R7 2.07401 -0.00006 -0.00102 0.00001 -0.00101 2.07301 R8 2.90743 0.00079 0.00100 -0.00117 -0.00013 2.90730 R9 2.69651 -0.00010 -0.00042 -0.00086 -0.00128 2.69523 R10 2.07434 0.00008 -0.00082 0.00046 -0.00036 2.07398 R11 2.91617 0.00018 -0.00122 0.00199 0.00074 2.91691 R12 2.70493 0.00012 0.00013 -0.00003 0.00010 2.70503 R13 2.07853 -0.00014 -0.00025 -0.00042 -0.00068 2.07785 R14 2.90459 -0.00125 -0.00022 -0.00412 -0.00435 2.90024 R15 2.69141 0.00029 -0.00203 0.00208 0.00005 2.69146 R16 2.07525 -0.00005 -0.00012 -0.00025 -0.00037 2.07487 R17 2.72480 0.00028 0.00345 0.00016 0.00360 2.72841 R18 2.06808 0.00011 -0.00008 0.00052 0.00045 2.06853 R19 2.05962 -0.00000 -0.00100 0.00003 -0.00097 2.05865 R20 3.07360 -0.00005 0.00280 -0.00054 0.00226 3.07586 R21 1.84069 0.00018 -0.00002 -0.00016 -0.00018 1.84051 R22 1.83247 0.00013 0.00010 -0.00003 0.00007 1.83254 R23 1.83332 0.00016 0.00022 0.00011 0.00034 1.83365 R24 3.01467 0.00319 0.00278 0.00412 0.00690 3.02157 R25 2.97211 0.00325 -0.00202 0.00165 -0.00037 2.97175 R26 2.84373 -0.00207 0.00381 -0.00087 0.00294 2.84667 R27 3.02771 0.00417 0.00006 0.00284 0.00290 3.03060 R28 1.90541 0.00039 0.00698 0.00299 0.00997 1.91538 R29 1.83500 0.00035 0.00038 0.00023 0.00060 1.83561 R30 3.01540 0.00289 -0.00109 0.00149 0.00040 3.01580 R31 2.97771 0.00423 -0.00212 0.00285 0.00073 2.97844 R32 2.82700 -0.00071 0.00210 0.00025 0.00236 2.82936 R33 1.83440 0.00013 0.00038 -0.00004 0.00035 1.83475 R34 1.90712 -0.00160 0.00621 -0.00001 0.00620 1.91331 A1 1.92038 0.00058 -0.00013 -0.00682 -0.00691 1.91347 A2 1.92645 0.00060 0.00159 0.00330 0.00469 1.93114 A3 1.90509 0.00013 0.00184 0.00265 0.00454 1.90963 A4 1.86439 -0.00046 -0.00108 -0.00108 -0.00201 1.86237 A5 1.91761 -0.00061 -0.00022 -0.00011 -0.00034 1.91726 A6 1.92975 -0.00026 -0.00213 0.00189 -0.00023 1.92952 A7 1.87793 -0.00052 0.00175 0.00168 0.00332 1.88125 A8 1.98070 0.00027 0.00518 -0.00303 0.00221 1.98292 A9 1.89043 -0.00000 0.00091 -0.00250 -0.00148 1.88894 A10 1.94874 0.00043 -0.00145 0.00407 0.00231 1.95106 A11 1.90509 0.00024 0.00118 -0.00143 -0.00036 1.90472 A12 1.85934 -0.00040 -0.00728 0.00096 -0.00632 1.85302 A13 1.93702 0.00051 -0.00355 -0.00015 -0.00377 1.93324 A14 1.95569 -0.00024 -0.00123 0.00104 -0.00016 1.95554 A15 1.89021 0.00002 0.00241 0.00017 0.00260 1.89282 A16 1.84738 -0.00043 0.00326 -0.00059 0.00270 1.85008 A17 1.88337 0.00021 -0.00165 0.00115 -0.00049 1.88288 A18 1.94919 -0.00005 0.00060 -0.00163 -0.00106 1.94814 A19 1.96094 -0.00045 -0.00087 -0.00018 -0.00129 1.95965 A20 1.83311 0.00134 -0.00177 0.00185 0.00014 1.83324 A21 1.89254 -0.00034 0.00393 -0.00106 0.00288 1.89542 A22 1.92577 -0.00054 -0.00237 0.00434 0.00198 1.92775 A23 1.91675 0.00042 -0.00184 -0.00052 -0.00233 1.91441 A24 1.93333 -0.00042 0.00330 -0.00455 -0.00126 1.93207 A25 1.99981 0.00135 0.00043 -0.00239 -0.00197 1.99784 A26 1.94417 0.00041 0.00161 0.00185 0.00336 1.94752 A27 1.88441 -0.00057 -0.00182 0.00037 -0.00133 1.88307 A28 1.96254 -0.00206 -0.00317 0.00216 -0.00092 1.96162 A29 1.85005 0.00028 0.00189 -0.00239 -0.00051 1.84954 A30 1.80801 0.00055 0.00111 0.00034 0.00145 1.80946 A31 1.86890 -0.00176 0.00649 -0.00392 0.00254 1.87144 A32 1.91684 0.00129 -0.00416 0.00395 -0.00019 1.91665 A33 1.96443 -0.00045 0.00393 -0.00262 0.00126 1.96569 A34 1.87461 0.00026 -0.00772 0.00194 -0.00576 1.86885 A35 1.93597 0.00095 -0.00049 0.00144 0.00087 1.93684 A36 1.90092 -0.00026 0.00148 -0.00054 0.00091 1.90183 A37 2.08618 -0.00229 -0.00078 0.00408 0.00330 2.08948 A38 1.86533 -0.00064 0.00265 -0.00213 0.00052 1.86585 A39 1.88977 0.00004 0.00048 -0.00092 -0.00044 1.88933 A40 1.89466 -0.00008 -0.00226 0.00455 0.00229 1.89695 A41 2.00838 -0.00070 0.00524 0.00372 0.00869 2.01707 A42 2.12781 0.00233 -0.00371 0.00333 -0.00037 2.12744 A43 1.82903 0.00089 0.00079 0.01000 0.01077 1.83980 A44 1.99656 -0.00055 0.00175 -0.00297 -0.00123 1.99533 A45 1.79855 -0.00042 0.00038 -0.00681 -0.00647 1.79208 A46 2.03208 -0.00046 -0.00138 -0.00085 -0.00225 2.02983 A47 1.82267 -0.00029 0.00095 0.00055 0.00144 1.82412 A48 1.96124 0.00084 -0.00212 0.00006 -0.00207 1.95917 A49 1.93169 0.00179 0.00856 0.00348 0.01203 1.94372 A50 1.92530 0.00034 -0.00211 0.00079 -0.00132 1.92398 A51 1.76030 0.00060 -0.00039 -0.00090 -0.00132 1.75898 A52 1.86012 0.00005 0.01277 0.00117 0.01397 1.87409 A53 1.99617 -0.00075 -0.00164 -0.00329 -0.00497 1.99121 A54 1.78722 -0.00061 -0.00001 -0.00191 -0.00195 1.78527 A55 1.99587 0.00033 -0.00139 -0.00096 -0.00247 1.99340 A56 2.03290 0.00042 -0.00753 0.00530 -0.00220 2.03070 A57 1.93623 -0.00002 -0.00171 -0.00099 -0.00270 1.93354 A58 1.93873 0.00088 -0.00603 0.00265 -0.00338 1.93536 D1 -3.10465 -0.00035 0.00646 0.00864 0.01506 -3.08959 D2 -0.93957 -0.00001 0.00886 0.01305 0.02202 -0.91755 D3 1.12123 -0.00035 0.00369 0.01075 0.01449 1.13572 D4 -1.05135 -0.00020 0.00610 0.00515 0.01120 -1.04015 D5 1.11373 0.00015 0.00850 0.00957 0.01815 1.13188 D6 -3.10866 -0.00019 0.00333 0.00726 0.01062 -3.09804 D7 1.07302 -0.00005 0.00565 0.01133 0.01692 1.08994 D8 -3.04509 0.00030 0.00806 0.01575 0.02388 -3.02121 D9 -0.98429 -0.00004 0.00288 0.01344 0.01635 -0.96794 D10 -2.82435 0.00030 -0.01590 -0.00812 -0.02411 -2.84846 D11 1.36743 -0.00047 -0.01712 -0.00765 -0.02471 1.34272 D12 -0.72638 0.00045 -0.01388 -0.00921 -0.02306 -0.74944 D13 1.10144 0.00056 -0.01411 -0.01161 -0.02564 1.07579 D14 -3.09426 0.00132 -0.01399 -0.01862 -0.03256 -3.12683 D15 -1.00827 0.00017 -0.01606 -0.01835 -0.03432 -1.04259 D16 0.94655 -0.00046 0.00582 0.00152 0.00722 0.95377 D17 -1.11457 -0.00010 0.00482 0.00168 0.00642 -1.10815 D18 3.01088 0.00010 0.00317 0.00294 0.00602 3.01691 D19 -1.23778 -0.00072 -0.00097 0.00145 0.00048 -1.23730 D20 2.98428 -0.00036 -0.00197 0.00161 -0.00032 2.98396 D21 0.82655 -0.00015 -0.00362 0.00287 -0.00072 0.82583 D22 2.99435 -0.00063 0.00837 -0.00128 0.00711 3.00146 D23 0.93323 -0.00027 0.00737 -0.00111 0.00630 0.93954 D24 -1.22450 -0.00006 0.00572 0.00014 0.00591 -1.21860 D25 -1.17802 -0.00073 0.08520 -0.01466 0.07049 -1.10754 D26 0.94806 -0.00089 0.09011 -0.01159 0.07827 1.02633 D27 3.02646 -0.00062 0.08536 -0.01045 0.07521 3.10168 D28 -0.85346 0.00039 -0.00969 -0.00235 -0.01203 -0.86549 D29 1.24039 0.00033 -0.01423 0.00398 -0.01025 1.23014 D30 -2.97526 0.00038 -0.00942 -0.00085 -0.01023 -2.98550 D31 1.27226 0.00013 -0.01113 -0.00154 -0.01268 1.25958 D32 -2.91708 0.00007 -0.01567 0.00478 -0.01090 -2.92798 D33 -0.84954 0.00012 -0.01086 -0.00004 -0.01089 -0.86043 D34 -2.92193 -0.00006 -0.00955 -0.00318 -0.01272 -2.93465 D35 -0.82808 -0.00012 -0.01410 0.00315 -0.01094 -0.83903 D36 1.23945 -0.00007 -0.00928 -0.00168 -0.01093 1.22852 D37 -1.11283 0.00023 -0.01074 0.00472 -0.00607 -1.11891 D38 3.05667 0.00002 -0.00785 0.00468 -0.00311 3.05356 D39 1.01143 0.00006 -0.00809 0.00451 -0.00357 1.00786 D40 -1.42590 0.00134 0.00620 -0.00561 0.00064 -1.42526 D41 0.82659 0.00000 0.00365 -0.00299 0.00066 0.82725 D42 2.80060 0.00055 0.00477 -0.00141 0.00338 2.80398 D43 2.81810 0.00030 0.01058 -0.01062 -0.00001 2.81809 D44 -1.21260 -0.00103 0.00802 -0.00800 0.00001 -1.21259 D45 0.76141 -0.00048 0.00915 -0.00642 0.00273 0.76414 D46 0.68203 0.00090 0.00922 -0.00744 0.00182 0.68385 D47 2.93451 -0.00043 0.00666 -0.00482 0.00184 2.93635 D48 -1.37466 0.00012 0.00779 -0.00323 0.00456 -1.37010 D49 -3.06723 0.00008 -0.00936 -0.01133 -0.02064 -3.08788 D50 -0.95018 0.00004 -0.01286 -0.00809 -0.02103 -0.97121 D51 1.17612 -0.00007 -0.01466 -0.00887 -0.02349 1.15264 D52 -3.05035 0.00003 0.02764 0.01818 0.04583 -3.00453 D53 -1.02010 0.00003 0.01999 0.02036 0.04032 -0.97978 D54 1.10091 0.00031 0.02155 0.02069 0.04220 1.14311 D55 0.98954 0.00012 0.02791 0.01571 0.04367 1.03321 D56 3.01980 0.00012 0.02026 0.01789 0.03817 3.05797 D57 -1.14238 0.00040 0.02182 0.01823 0.04005 -1.10233 D58 -0.97425 0.00030 0.02704 0.01562 0.04268 -0.93157 D59 1.05601 0.00030 0.01939 0.01780 0.03718 1.09319 D60 -3.10617 0.00058 0.02095 0.01813 0.03906 -3.06711 D61 -0.96416 -0.00035 0.00753 0.01013 0.01789 -0.94627 D62 1.30791 0.00011 0.00690 0.01029 0.01730 1.32521 D63 -2.98564 -0.00018 0.00833 0.00866 0.01710 -2.96854 D64 -2.06761 0.00216 0.05172 0.04609 0.09780 -1.96982 D65 2.15754 0.00143 0.05713 0.04251 0.09966 2.25720 D66 0.08202 0.00105 0.06042 0.04117 0.10157 0.18359 D67 2.88969 -0.00037 0.00032 -0.00060 -0.00034 2.88935 D68 1.02965 0.00006 -0.00315 0.00146 -0.00179 1.02786 D69 -1.24287 0.00004 -0.00285 -0.00410 -0.00680 -1.24967 D70 2.52036 -0.00016 -0.06531 -0.03463 -0.09999 2.42037 D71 0.27408 0.00012 -0.06541 -0.03936 -0.10477 0.16931 D72 -1.86015 -0.00033 -0.06409 -0.03312 -0.09717 -1.95732 D73 -1.40206 -0.00013 -0.03023 -0.03538 -0.06559 -1.46765 D74 0.82268 -0.00045 -0.02824 -0.03164 -0.05987 0.76281 D75 2.99607 0.00012 -0.03119 -0.03169 -0.06290 2.93317 D76 2.67825 -0.00005 -0.00655 0.00474 -0.00181 2.67644 D77 -1.69749 0.00067 -0.00529 0.01337 0.00807 -1.68942 D78 0.52046 0.00043 -0.00778 0.01273 0.00496 0.52542 D79 1.57023 0.00013 0.01321 0.00892 0.02212 1.59236 D80 -2.79565 0.00019 0.02668 0.00935 0.03601 -2.75964 D81 -0.58060 0.00046 0.01626 0.01403 0.03032 -0.55028 D82 -1.55868 0.00033 0.09615 0.01147 0.10756 -1.45112 D83 2.88376 -0.00011 0.09254 0.01279 0.10537 2.98914 D84 0.69274 -0.00032 0.09919 0.01217 0.11139 0.80413 Item Value Threshold Converged? Maximum Force 0.004231 0.002500 NO RMS Force 0.000877 0.001667 YES Maximum Displacement 0.190427 0.010000 NO RMS Displacement 0.044406 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532920 0.000000 3 C 2.491256 1.550576 0.000000 4 C 2.888934 2.542212 1.538479 0.000000 5 C 2.408926 2.933359 2.559324 1.543561 0.000000 6 C 3.107444 3.866197 3.321546 2.588511 1.534744 7 O 1.412072 2.407990 3.745183 4.179111 3.595275 8 O 2.460991 1.406787 2.450018 3.066029 3.576431 9 O 2.946095 2.469519 1.426253 2.368730 3.009150 10 O 3.544685 2.953582 2.357680 1.431439 2.444523 11 O 1.423002 2.431675 2.873130 2.455320 1.424257 12 O 3.686537 4.811785 4.590848 3.805617 2.398426 13 P 3.973983 5.339155 5.430240 5.004851 3.614241 14 O 4.458907 5.945137 6.316673 5.800497 4.288985 15 O 3.440373 4.750640 4.987861 5.006164 3.871530 16 O 5.492787 6.770913 6.646228 6.135727 4.823697 17 P 2.630981 3.932620 5.110848 5.389698 4.440865 18 O 3.818670 4.790215 6.183406 6.636567 5.855096 19 O 3.113132 4.347498 5.326843 5.813652 4.924296 20 O 3.309133 4.749775 5.720902 5.594668 4.352158 21 H 1.095964 2.160515 2.730871 3.248362 2.691328 22 H 2.145986 1.096988 2.173171 3.482242 3.908507 23 H 3.439326 2.164707 1.097501 2.146696 3.479369 24 H 3.834010 3.481618 2.157553 1.099552 2.176045 25 H 3.280960 3.814124 3.463761 2.151627 1.097976 26 H 4.084361 4.607163 3.738103 2.810643 2.166251 27 H 2.912864 3.636297 3.134170 2.921909 2.197415 28 H 2.641955 1.929892 2.585364 2.669148 3.120135 29 H 3.322996 2.665094 1.959818 3.223131 3.892148 30 H 4.127350 3.794626 3.219611 1.969923 2.577266 31 H 3.906682 5.418838 6.011912 5.606645 4.141521 32 H 5.892116 7.180768 7.123533 6.786570 5.531007 33 H 4.285402 5.231992 6.643910 6.955614 6.136635 34 H 3.066468 4.384367 5.094781 5.448913 4.465224 6 7 8 9 10 6 C 0.000000 7 O 4.301822 0.000000 8 O 4.834015 2.820625 0.000000 9 O 3.068139 4.256513 3.696868 0.000000 10 O 3.805539 4.554806 2.773842 3.577580 0.000000 11 O 2.459541 2.274669 2.954032 3.480765 2.983344 12 O 1.443811 4.539379 5.672232 4.402634 4.803700 13 P 2.660948 4.482830 6.307476 5.057866 6.046765 14 O 3.784066 4.556050 6.660699 6.220391 6.574869 15 O 2.993901 3.894979 5.889952 4.424577 6.152734 16 O 3.572292 6.068473 7.802107 6.068699 7.255558 17 P 4.756707 1.627673 4.441051 5.338853 5.906204 18 O 6.310756 2.483560 5.014023 6.519243 6.964361 19 O 4.809916 2.581837 5.220409 5.139495 6.624551 20 O 4.611078 2.623026 5.149953 6.001366 6.047328 21 H 2.812771 2.060615 3.380898 2.610084 4.228375 22 H 4.614682 2.685386 2.010470 2.680424 3.949308 23 H 4.310152 4.550326 2.608259 2.095755 2.474010 24 H 2.698499 5.185548 4.077508 2.512247 2.090620 25 H 2.118563 4.261713 4.163092 4.034300 2.556659 26 H 1.094618 5.341621 5.525085 3.393904 4.005870 27 H 1.089391 4.127142 4.830162 2.487275 4.278189 28 H 4.543793 3.113954 0.973954 3.932734 2.073055 29 H 3.940310 4.461650 3.895738 0.969739 4.283920 30 H 3.904705 5.084440 3.572755 4.308353 0.970328 31 H 3.963850 3.762616 6.018278 6.076510 6.254951 32 H 4.253700 6.378763 8.285160 6.422712 7.963826 33 H 6.725625 2.912513 5.232695 7.129686 7.119210 34 H 4.081455 2.971368 5.415821 4.730039 6.415398 11 12 13 14 15 11 O 0.000000 12 O 2.837340 0.000000 13 P 3.531501 1.598947 0.000000 14 O 3.850778 2.523129 1.572580 0.000000 15 O 3.575788 2.609607 1.506390 2.615620 0.000000 16 O 5.022293 2.500842 1.603727 2.511785 2.582795 17 P 3.145018 4.535239 3.954159 3.692204 3.368349 18 O 4.482630 6.121677 5.488252 5.055955 4.828147 19 O 3.902525 4.651539 3.733641 3.886686 2.646027 20 O 3.155625 3.989230 3.408454 2.627709 3.412998 21 H 2.078736 3.407932 3.450745 4.228861 2.620584 22 H 3.359327 5.559199 5.867855 6.530677 5.021464 23 H 3.827946 5.619208 6.519811 7.393832 6.067859 24 H 3.384377 4.019164 5.333497 6.296577 5.410767 25 H 1.993351 2.531160 3.933516 4.346902 4.537170 26 H 3.389979 2.052071 3.398625 4.565727 3.863532 27 H 2.789543 2.096977 2.708636 4.045550 2.486272 28 H 2.624594 5.320633 6.135617 6.409468 5.953794 29 H 4.149626 5.205162 5.666065 6.827473 4.814456 30 H 3.258082 4.729398 6.099511 6.521314 6.435762 31 H 3.387359 2.927324 2.159123 1.013578 2.771330 32 H 5.623696 3.324545 2.143156 2.987222 2.622356 33 H 4.723711 6.448172 5.904871 5.254305 5.455983 34 H 3.673862 3.870382 2.862450 3.302537 1.649443 16 17 18 19 20 16 O 0.000000 17 P 5.462346 0.000000 18 O 6.938798 1.595890 0.000000 19 O 5.032706 1.576122 2.470162 0.000000 20 O 4.854042 1.497231 2.597793 2.611648 0.000000 21 H 4.863265 2.764295 4.072840 2.659869 3.509134 22 H 7.268623 4.110863 4.745033 4.266114 5.196217 23 H 7.705209 6.023298 6.953645 6.275279 6.692809 24 H 6.228513 6.306687 7.622319 6.576444 6.456733 25 H 5.026400 4.994020 6.379756 5.665389 4.606754 26 H 3.912791 5.850906 7.402594 5.864394 5.654787 27 H 3.611120 4.553892 6.071592 4.291890 4.697218 28 H 7.604882 4.644494 5.355738 5.569238 5.074436 29 H 6.675889 5.549634 6.572875 5.199742 6.412301 30 H 7.222876 6.297599 7.408987 7.100866 6.211707 31 H 3.414999 2.820054 4.127703 3.310903 1.626491 32 H 0.971361 5.632163 7.020246 4.958867 5.157734 33 H 7.365325 2.142228 0.970906 3.312017 2.664743 34 H 4.094588 2.155736 3.380208 1.012481 2.775363 21 22 23 24 25 21 H 0.000000 22 H 2.439659 0.000000 23 H 3.754599 2.551410 0.000000 24 H 3.977620 4.294578 2.530243 0.000000 25 H 3.684207 4.855072 4.240283 2.607817 0.000000 26 H 3.799467 5.362943 4.572612 2.483144 2.459752 27 H 2.274083 4.157929 4.153676 3.045298 3.054792 28 H 3.638745 2.814696 2.800390 3.704258 3.491701 29 H 2.916678 2.467273 2.332718 3.403725 4.940949 30 H 4.805536 4.836423 3.401433 2.382452 2.266792 31 H 3.840850 5.983402 7.065931 6.260206 4.251926 32 H 5.144952 7.552169 8.185836 6.893235 5.849350 33 H 4.709199 5.311939 7.383342 7.979181 6.516623 34 H 2.370476 4.421710 6.113499 6.091119 5.215749 26 27 28 29 30 26 H 0.000000 27 H 1.777672 0.000000 28 H 5.167479 4.758125 0.000000 29 H 4.307678 3.218577 4.339266 0.000000 30 H 3.979998 4.587342 2.737860 5.098390 0.000000 31 H 4.883288 4.187658 5.804826 6.630635 6.265887 32 H 4.636011 4.073450 8.184942 6.918281 8.009975 33 H 7.805183 6.626864 5.459959 7.255198 7.480351 34 H 5.092969 3.520168 5.671780 4.892112 6.838703 31 32 33 34 31 H 0.000000 32 H 3.822729 0.000000 33 H 4.267247 7.520541 0.000000 34 H 2.954529 4.016910 4.139774 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.988775 0.773934 0.255825 2 6 0 2.475286 0.908776 0.605034 3 6 0 3.033013 -0.515359 0.860122 4 6 0 2.753236 -1.434123 -0.341758 5 6 0 1.277962 -1.375787 -0.792028 6 6 0 0.326601 -2.253889 0.032161 7 8 0 0.456413 2.045158 -0.051625 8 8 0 3.222854 1.595606 -0.368853 9 8 0 2.414824 -1.138970 1.984021 10 8 0 3.612941 -0.956934 -1.382054 11 8 0 0.816947 -0.032842 -0.903711 12 8 0 -0.957249 -2.229813 -0.627947 13 15 0 -2.236187 -1.537832 0.036967 14 8 0 -2.954738 -0.774075 -1.134941 15 8 0 -1.933086 -0.731136 1.272516 16 8 0 -3.191444 -2.788107 0.347188 17 15 0 -1.156355 2.264877 -0.056534 18 8 0 -1.240548 3.858544 -0.056479 19 8 0 -1.685399 1.900961 1.382853 20 8 0 -1.858393 1.612906 -1.207089 21 1 0 0.452078 0.341913 1.108147 22 1 0 2.559229 1.498155 1.526429 23 1 0 4.121181 -0.445112 0.984474 24 1 0 3.015117 -2.465142 -0.063491 25 1 0 1.224068 -1.755144 -1.820977 26 1 0 0.674993 -3.291511 0.019805 27 1 0 0.239733 -1.921843 1.066072 28 1 0 3.185975 1.061857 -1.182694 29 1 0 2.639187 -0.627377 2.776692 30 1 0 3.443249 -1.472328 -2.186485 31 1 0 -2.544287 0.140238 -1.286274 32 1 0 -3.779315 -2.584796 1.093254 33 1 0 -1.275478 4.201726 -0.964038 34 1 0 -1.821811 0.901992 1.475428 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3640843 0.2735098 0.1874174 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2355.2602154789 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.60460489 A.U. after 12 cycles Convg = 0.4677D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006333862 RMS 0.001525390 Step number 25 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-6.86D+00 RLast= 3.93D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00327 0.00549 0.00809 0.00990 0.01153 Eigenvalues --- 0.01239 0.01343 0.01985 0.02991 0.03628 Eigenvalues --- 0.03699 0.04168 0.04467 0.04623 0.04730 Eigenvalues --- 0.04913 0.05066 0.05332 0.05482 0.05635 Eigenvalues --- 0.05801 0.05862 0.06166 0.06518 0.06732 Eigenvalues --- 0.07027 0.07258 0.07365 0.07734 0.08878 Eigenvalues --- 0.10368 0.10791 0.11631 0.12162 0.13274 Eigenvalues --- 0.13774 0.14334 0.14743 0.15131 0.15498 Eigenvalues --- 0.15627 0.16008 0.16018 0.16048 0.16071 Eigenvalues --- 0.16187 0.16478 0.16709 0.17719 0.18147 Eigenvalues --- 0.19447 0.19789 0.20874 0.21314 0.22026 Eigenvalues --- 0.23456 0.24277 0.25789 0.26315 0.26455 Eigenvalues --- 0.27310 0.28226 0.29513 0.34116 0.34300 Eigenvalues --- 0.34339 0.34344 0.34402 0.34419 0.34797 Eigenvalues --- 0.36833 0.38347 0.38914 0.41340 0.41608 Eigenvalues --- 0.42488 0.51169 0.51421 0.51624 0.52774 Eigenvalues --- 0.55916 0.67844 0.74100 0.77137 0.78170 Eigenvalues --- 0.79537 0.82694 0.91146 0.96161 0.99354 Eigenvalues --- 0.99702 1.00372 1.01688 1.03412 1.30061 Eigenvalues --- 4.026431000.000001000.000001000.000001000.00000 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 --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.69763 0.73211 -0.46696 0.15612 -0.23602 DIIS coeff's: -0.19536 0.41589 -0.05537 0.01690 -0.12078 DIIS coeff's: 0.22822 -0.17237 Cosine: 0.868 > 0.000 Length: 1.108 GDIIS step was calculated using 12 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.01904825 RMS(Int)= 0.00084897 Iteration 2 RMS(Cart)= 0.00085701 RMS(Int)= 0.00005155 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00005154 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005154 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89680 -0.00012 -0.00109 0.00013 -0.00100 2.89580 R2 2.66843 0.00031 0.00245 0.00068 0.00312 2.67155 R3 2.68908 -0.00198 -0.00208 -0.00150 -0.00361 2.68547 R4 2.07107 0.00016 -0.00040 0.00055 0.00015 2.07122 R5 2.93016 0.00010 0.00112 -0.00167 -0.00054 2.92963 R6 2.65844 -0.00106 0.00072 -0.00156 -0.00084 2.65760 R7 2.07301 0.00028 0.00122 0.00020 0.00143 2.07443 R8 2.90730 0.00113 0.00129 -0.00105 0.00028 2.90758 R9 2.69523 0.00034 -0.00042 0.00002 -0.00039 2.69483 R10 2.07398 0.00011 0.00018 0.00080 0.00097 2.07495 R11 2.91691 -0.00025 -0.00116 0.00263 0.00150 2.91841 R12 2.70503 -0.00045 -0.00198 -0.00045 -0.00243 2.70260 R13 2.07785 0.00004 0.00034 0.00001 0.00035 2.07820 R14 2.90024 -0.00004 0.00293 -0.00228 0.00065 2.90089 R15 2.69146 0.00154 -0.00033 0.00170 0.00135 2.69281 R16 2.07487 -0.00005 -0.00041 0.00012 -0.00030 2.07458 R17 2.72841 -0.00208 -0.00067 -0.00115 -0.00182 2.72659 R18 2.06853 -0.00024 0.00017 -0.00048 -0.00030 2.06823 R19 2.05865 0.00025 0.00004 0.00063 0.00067 2.05932 R20 3.07586 0.00009 -0.00027 -0.00096 -0.00123 3.07463 R21 1.84051 -0.00016 -0.00054 -0.00083 -0.00137 1.83914 R22 1.83254 0.00007 0.00007 0.00011 0.00018 1.83272 R23 1.83365 -0.00002 -0.00013 -0.00015 -0.00028 1.83338 R24 3.02157 0.00145 0.00169 0.00146 0.00315 3.02472 R25 2.97175 0.00158 0.00321 0.00059 0.00380 2.97554 R26 2.84667 -0.00262 -0.00146 -0.00145 -0.00291 2.84376 R27 3.03060 0.00295 0.00205 0.00195 0.00400 3.03461 R28 1.91538 -0.00203 -0.00132 0.00112 -0.00020 1.91518 R29 1.83561 -0.00005 0.00037 -0.00007 0.00029 1.83590 R30 3.01580 0.00235 0.00192 0.00110 0.00302 3.01882 R31 2.97844 0.00329 0.00314 0.00145 0.00459 2.98302 R32 2.82936 -0.00205 -0.00108 0.00017 -0.00091 2.82844 R33 1.83475 -0.00002 0.00055 -0.00016 0.00038 1.83513 R34 1.91331 -0.00393 -0.00339 -0.00222 -0.00561 1.90770 A1 1.91347 -0.00183 -0.00031 -0.00101 -0.00137 1.91210 A2 1.93114 0.00135 0.00204 -0.00003 0.00211 1.93325 A3 1.90963 0.00121 -0.00276 0.00342 0.00066 1.91029 A4 1.86237 0.00086 0.00181 0.00010 0.00193 1.86431 A5 1.91726 0.00046 -0.00046 -0.00216 -0.00263 1.91463 A6 1.92952 -0.00208 -0.00025 -0.00047 -0.00074 1.92878 A7 1.88125 -0.00003 -0.00036 0.00022 0.00001 1.88126 A8 1.98292 -0.00014 -0.00386 -0.00282 -0.00672 1.97619 A9 1.88894 -0.00002 -0.00219 0.00091 -0.00129 1.88765 A10 1.95106 -0.00021 0.00132 0.00035 0.00148 1.95254 A11 1.90472 0.00053 -0.00038 -0.00016 -0.00064 1.90408 A12 1.85302 -0.00008 0.00559 0.00160 0.00725 1.86028 A13 1.93324 0.00106 0.00496 -0.00243 0.00274 1.93598 A14 1.95554 -0.00025 -0.00226 0.00089 -0.00134 1.95420 A15 1.89282 -0.00034 -0.00032 0.00009 -0.00033 1.89249 A16 1.85008 -0.00117 0.00051 0.00010 0.00057 1.85064 A17 1.88288 0.00056 -0.00217 0.00213 -0.00011 1.88278 A18 1.94814 0.00020 -0.00069 -0.00078 -0.00141 1.94673 A19 1.95965 -0.00178 0.00012 0.00111 0.00141 1.96106 A20 1.83324 0.00265 0.00027 0.00072 0.00092 1.83416 A21 1.89542 -0.00053 -0.00126 -0.00148 -0.00282 1.89260 A22 1.92775 -0.00056 -0.00039 0.00333 0.00293 1.93067 A23 1.91441 0.00085 -0.00076 -0.00079 -0.00166 1.91275 A24 1.93207 -0.00061 0.00217 -0.00298 -0.00077 1.93129 A25 1.99784 -0.00293 0.00083 -0.00109 -0.00032 1.99752 A26 1.94752 0.00103 -0.00180 0.00253 0.00089 1.94841 A27 1.88307 0.00067 -0.00105 0.00254 0.00151 1.88458 A28 1.96162 0.00082 0.00018 -0.00144 -0.00133 1.96028 A29 1.84954 0.00176 0.00244 -0.00190 0.00059 1.85014 A30 1.80946 -0.00111 -0.00062 -0.00065 -0.00130 1.80816 A31 1.87144 0.00420 0.00062 0.00285 0.00345 1.87490 A32 1.91665 -0.00025 -0.00016 -0.00048 -0.00063 1.91602 A33 1.96569 -0.00127 0.00059 -0.00090 -0.00033 1.96536 A34 1.86885 -0.00026 -0.00052 -0.00013 -0.00064 1.86821 A35 1.93684 -0.00260 0.00025 -0.00111 -0.00089 1.93595 A36 1.90183 0.00025 -0.00075 -0.00018 -0.00094 1.90089 A37 2.08948 0.00605 -0.00312 0.00471 0.00159 2.09107 A38 1.86585 -0.00060 0.00883 -0.00681 0.00202 1.86787 A39 1.88933 0.00011 0.00007 0.00051 0.00058 1.88991 A40 1.89695 -0.00092 -0.00331 0.00302 -0.00028 1.89666 A41 2.01707 -0.00141 -0.00200 0.00111 -0.00071 2.01636 A42 2.12744 -0.00633 -0.00103 0.00480 0.00377 2.13120 A43 1.83980 0.00261 -0.00541 0.00479 -0.00062 1.83918 A44 1.99533 -0.00185 0.00320 -0.00157 0.00167 1.99700 A45 1.79208 -0.00147 -0.00021 -0.00511 -0.00528 1.78680 A46 2.02983 0.00034 0.00063 -0.00075 -0.00013 2.02970 A47 1.82412 -0.00137 -0.00124 0.00026 -0.00099 1.82312 A48 1.95917 0.00158 0.00225 0.00208 0.00436 1.96353 A49 1.94372 0.00033 -0.00276 0.00626 0.00350 1.94722 A50 1.92398 -0.00002 -0.00158 0.00149 -0.00010 1.92388 A51 1.75898 -0.00048 0.00061 0.00177 0.00239 1.76137 A52 1.87409 0.00150 -0.00568 -0.00307 -0.00872 1.86537 A53 1.99121 -0.00084 0.00408 0.00054 0.00465 1.99586 A54 1.78527 0.00001 0.00266 -0.00183 0.00082 1.78608 A55 1.99340 -0.00034 0.00031 -0.00179 -0.00150 1.99190 A56 2.03070 0.00020 -0.00210 0.00380 0.00175 2.03244 A57 1.93354 0.00002 -0.00023 0.00001 -0.00022 1.93332 A58 1.93536 -0.00098 0.00317 -0.00001 0.00316 1.93852 D1 -3.08959 0.00026 0.00190 -0.00459 -0.00273 -3.09232 D2 -0.91755 -0.00013 0.00041 -0.00591 -0.00542 -0.92297 D3 1.13572 -0.00033 0.00370 -0.00501 -0.00129 1.13443 D4 -1.04015 0.00101 0.00527 -0.00510 0.00006 -1.04009 D5 1.13188 0.00062 0.00379 -0.00642 -0.00263 1.12925 D6 -3.09804 0.00041 0.00708 -0.00551 0.00151 -3.09653 D7 1.08994 0.00009 0.00442 -0.00343 0.00095 1.09089 D8 -3.02121 -0.00030 0.00294 -0.00475 -0.00175 -3.02296 D9 -0.96794 -0.00051 0.00623 -0.00385 0.00239 -0.96555 D10 -2.84846 -0.00382 0.00751 -0.00826 -0.00074 -2.84920 D11 1.34272 -0.00493 0.00412 -0.00773 -0.00364 1.33909 D12 -0.74944 -0.00319 0.00359 -0.00603 -0.00242 -0.75187 D13 1.07579 -0.00013 0.00668 -0.00482 0.00195 1.07775 D14 -3.12683 -0.00107 0.00858 -0.00599 0.00264 -3.12419 D15 -1.04259 -0.00117 0.00897 -0.00879 0.00021 -1.04238 D16 0.95377 -0.00145 -0.01203 0.00621 -0.00586 0.94791 D17 -1.10815 -0.00052 -0.01458 0.00711 -0.00752 -1.11567 D18 3.01691 -0.00036 -0.01201 0.00744 -0.00460 3.01230 D19 -1.23730 -0.00110 -0.00772 0.00940 0.00168 -1.23562 D20 2.98396 -0.00017 -0.01026 0.01030 0.00003 2.98399 D21 0.82583 -0.00001 -0.00770 0.01063 0.00294 0.82878 D22 3.00146 -0.00120 -0.01510 0.00732 -0.00774 2.99372 D23 0.93954 -0.00027 -0.01764 0.00823 -0.00940 0.93014 D24 -1.21860 -0.00012 -0.01507 0.00855 -0.00648 -1.22507 D25 -1.10754 -0.00126 -0.09888 -0.01160 -0.11059 -1.21812 D26 1.02633 -0.00157 -0.10130 -0.01315 -0.11445 0.91188 D27 3.10168 -0.00110 -0.09783 -0.01216 -0.10989 2.99178 D28 -0.86549 0.00025 0.00841 -0.00028 0.00806 -0.85742 D29 1.23014 0.00027 0.00817 0.00482 0.01297 1.24311 D30 -2.98550 0.00070 0.01021 0.00101 0.01118 -2.97432 D31 1.25958 -0.00017 0.00893 -0.00052 0.00836 1.26794 D32 -2.92798 -0.00015 0.00869 0.00457 0.01327 -2.91472 D33 -0.86043 0.00027 0.01073 0.00076 0.01148 -0.84896 D34 -2.93465 -0.00027 0.00730 -0.00028 0.00696 -2.92770 D35 -0.83903 -0.00026 0.00707 0.00481 0.01186 -0.82716 D36 1.22852 0.00017 0.00911 0.00100 0.01007 1.23859 D37 -1.11891 0.00036 0.01060 0.00383 0.01453 -1.10437 D38 3.05356 -0.00004 0.00547 0.00622 0.01160 3.06516 D39 1.00786 -0.00012 0.00811 0.00403 0.01213 1.01999 D40 -1.42526 0.00185 0.00066 -0.00602 -0.00535 -1.43061 D41 0.82725 0.00136 0.00003 -0.00671 -0.00670 0.82055 D42 2.80398 0.00095 -0.00223 -0.00472 -0.00693 2.79705 D43 2.81809 0.00001 0.00050 -0.00977 -0.00929 2.80880 D44 -1.21259 -0.00047 -0.00014 -0.01046 -0.01064 -1.22323 D45 0.76414 -0.00089 -0.00240 -0.00847 -0.01087 0.75327 D46 0.68385 0.00059 -0.00145 -0.00770 -0.00914 0.67471 D47 2.93635 0.00010 -0.00209 -0.00839 -0.01048 2.92587 D48 -1.37010 -0.00031 -0.00435 -0.00640 -0.01072 -1.38082 D49 -3.08788 0.00043 -0.00258 0.00314 0.00046 -3.08741 D50 -0.97121 -0.00042 -0.00249 0.00670 0.00430 -0.96691 D51 1.15264 -0.00013 -0.00232 0.00595 0.00365 1.15629 D52 -3.00453 -0.00209 -0.01832 0.00582 -0.01241 -3.01694 D53 -0.97978 -0.00021 -0.01866 0.00699 -0.01160 -0.99137 D54 1.14311 -0.00092 -0.01935 0.00582 -0.01347 1.12964 D55 1.03321 -0.00168 -0.01664 0.00453 -0.01217 1.02104 D56 3.05797 0.00020 -0.01698 0.00570 -0.01135 3.04661 D57 -1.10233 -0.00051 -0.01768 0.00452 -0.01323 -1.11556 D58 -0.93157 -0.00175 -0.01739 0.00706 -0.01033 -0.94189 D59 1.09319 0.00013 -0.01773 0.00823 -0.00951 1.08368 D60 -3.06711 -0.00059 -0.01842 0.00705 -0.01138 -3.07850 D61 -0.94627 -0.00166 -0.00802 0.01004 0.00203 -0.94424 D62 1.32521 -0.00411 -0.00826 0.00950 0.00121 1.32642 D63 -2.96854 -0.00230 -0.00566 0.00626 0.00058 -2.96796 D64 -1.96982 0.00095 -0.02834 0.02423 -0.00412 -1.97393 D65 2.25720 -0.00076 -0.02822 0.02340 -0.00482 2.25238 D66 0.18359 0.00055 -0.02711 0.02431 -0.00279 0.18079 D67 2.88935 -0.00282 -0.00183 -0.00639 -0.00822 2.88113 D68 1.02786 -0.00309 -0.00324 -0.00418 -0.00746 1.02040 D69 -1.24967 -0.00398 0.00105 -0.00713 -0.00604 -1.25571 D70 2.42037 0.00079 0.02544 -0.02029 0.00515 2.42552 D71 0.16931 -0.00043 0.02667 -0.02203 0.00462 0.17393 D72 -1.95732 -0.00038 0.02219 -0.02029 0.00192 -1.95540 D73 -1.46765 -0.00099 0.01020 -0.02014 -0.00995 -1.47760 D74 0.76281 -0.00101 0.01043 -0.01876 -0.00833 0.75447 D75 2.93317 0.00020 0.01276 -0.01635 -0.00356 2.92961 D76 2.67644 -0.00096 0.00861 0.00697 0.01556 2.69199 D77 -1.68942 0.00090 0.00226 0.01043 0.01269 -1.67674 D78 0.52542 0.00135 0.00356 0.01099 0.01457 0.54000 D79 1.59236 -0.00065 -0.00619 0.00989 0.00368 1.59604 D80 -2.75964 0.00080 -0.01128 0.00664 -0.00463 -2.76427 D81 -0.55028 0.00086 -0.01177 0.00900 -0.00276 -0.55304 D82 -1.45112 -0.00214 -0.04831 -0.00206 -0.05039 -1.50151 D83 2.98914 -0.00209 -0.04828 -0.00233 -0.05058 2.93856 D84 0.80413 -0.00179 -0.04937 -0.00099 -0.05037 0.75376 Item Value Threshold Converged? Maximum Force 0.006334 0.002500 NO RMS Force 0.001525 0.001667 YES Maximum Displacement 0.163576 0.010000 NO RMS Displacement 0.018968 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532392 0.000000 3 C 2.490609 1.550292 0.000000 4 C 2.888237 2.544496 1.538626 0.000000 5 C 2.407377 2.934484 2.561316 1.544355 0.000000 6 C 3.105789 3.868048 3.326768 2.589203 1.535087 7 O 1.413725 2.407711 3.745463 4.182264 3.597025 8 O 2.454766 1.406343 2.450643 3.068961 3.572773 9 O 2.948504 2.467997 1.426045 2.369191 3.016824 10 O 3.553924 2.964903 2.357632 1.430155 2.446626 11 O 1.421091 2.431456 2.873772 2.457308 1.424973 12 O 3.676249 4.806467 4.591783 3.808581 2.400991 13 P 3.968940 5.335177 5.430903 5.009317 3.622429 14 O 4.453549 5.942044 6.319686 5.810337 4.300624 15 O 3.444095 4.750658 4.989898 5.011171 3.883015 16 O 5.490066 6.768516 6.646533 6.135065 4.825815 17 P 2.633005 3.932550 5.111928 5.391993 4.442125 18 O 3.822710 4.791128 6.184638 6.643407 5.861563 19 O 3.101893 4.335727 5.312672 5.797501 4.907779 20 O 3.318481 4.756506 5.731847 5.608056 4.365524 21 H 1.096044 2.160591 2.731307 3.245766 2.688674 22 H 2.145115 1.097743 2.173006 3.483789 3.908717 23 H 3.438717 2.164589 1.098016 2.147123 3.480826 24 H 3.829191 3.481188 2.155720 1.099737 2.175659 25 H 3.278421 3.814222 3.464954 2.153334 1.097820 26 H 4.085429 4.614651 3.751044 2.815463 2.165971 27 H 2.916702 3.638437 3.134987 2.916395 2.197760 28 H 2.685777 1.930355 2.538452 2.635208 3.130069 29 H 3.317592 2.657348 1.960092 3.224220 3.895905 30 H 4.135039 3.804386 3.219269 1.968491 2.577718 31 H 3.907888 5.422308 6.022555 5.627428 4.164665 32 H 5.898834 7.187476 7.133032 6.793577 5.540533 33 H 4.293029 5.236040 6.649684 6.969386 6.150189 34 H 3.090593 4.414056 5.123899 5.465673 4.472621 6 7 8 9 10 6 C 0.000000 7 O 4.301176 0.000000 8 O 4.831460 2.814561 0.000000 9 O 3.081392 4.257888 3.696144 0.000000 10 O 3.805349 4.571295 2.789548 3.575682 0.000000 11 O 2.459320 2.276092 2.946335 3.486544 2.993446 12 O 1.442850 4.528356 5.662751 4.409912 4.809325 13 P 2.664371 4.476003 6.300340 5.061913 6.057865 14 O 3.788775 4.546470 6.653647 6.226185 6.594426 15 O 3.001762 3.897309 5.887774 4.427691 6.165469 16 O 3.570120 6.065651 7.795605 6.074233 7.258478 17 P 4.755329 1.627022 4.433806 5.343088 5.920665 18 O 6.311502 2.486734 5.012487 6.518754 6.987995 19 O 4.788522 2.574944 5.206734 5.126072 6.621431 20 O 4.623544 2.626011 5.145179 6.018913 6.069488 21 H 2.809506 2.060245 3.376857 2.614051 4.233871 22 H 4.614517 2.683176 2.015988 2.674453 3.960966 23 H 4.316258 4.550125 2.610361 2.094991 2.469502 24 H 2.694414 5.184878 4.082203 2.505431 2.089100 25 H 2.119203 4.262782 4.157427 4.041865 2.557334 26 H 1.094458 5.342655 5.528008 3.416614 4.003848 27 H 1.089747 4.132811 4.829047 2.494289 4.274707 28 H 4.553453 3.188534 0.973229 3.898618 2.034480 29 H 3.950057 4.452715 3.890834 0.969834 4.283513 30 H 3.901304 5.100694 3.586376 4.306507 0.970181 31 H 3.977696 3.756176 6.018457 6.087642 6.288435 32 H 4.260109 6.383896 8.287149 6.437764 7.974169 33 H 6.733478 2.917653 5.233000 7.134237 7.150273 34 H 4.081132 2.989141 5.436608 4.764706 6.440200 11 12 13 14 15 11 O 0.000000 12 O 2.833322 0.000000 13 P 3.536598 1.600615 0.000000 14 O 3.857433 2.525458 1.574590 0.000000 15 O 3.588310 2.611156 1.504852 2.615939 0.000000 16 O 5.024532 2.498497 1.605845 2.514083 2.587084 17 P 3.146070 4.521233 3.945148 3.674736 3.373520 18 O 4.489940 6.111129 5.478754 5.041281 4.825966 19 O 3.889182 4.616706 3.699447 3.849142 2.622275 20 O 3.166935 3.991805 3.421435 2.628810 3.440651 21 H 2.076614 3.393451 3.438872 4.216519 2.617769 22 H 3.358452 5.549628 5.856857 6.519915 5.013275 23 H 3.827574 5.621713 6.521401 7.397560 6.070127 24 H 3.384583 4.020829 5.332718 6.303502 5.406862 25 H 1.992851 2.540017 3.948259 4.366646 4.552829 26 H 3.389254 2.050654 3.399355 4.567226 3.869393 27 H 2.794469 2.095783 2.712268 4.051643 2.496143 28 H 2.672902 5.349113 6.182466 6.476771 6.001761 29 H 4.148409 5.205966 5.660822 6.821873 4.807097 30 H 3.267610 4.735355 6.111984 6.544328 6.449060 31 H 3.405335 2.936633 2.163257 1.013471 2.772563 32 H 5.633574 3.326093 2.145118 2.983535 2.632242 33 H 4.737058 6.446505 5.905235 5.250263 5.462349 34 H 3.682204 3.839350 2.816205 3.238809 1.626698 16 17 18 19 20 16 O 0.000000 17 P 5.459938 0.000000 18 O 6.935132 1.597490 0.000000 19 O 5.010337 1.578549 2.474108 0.000000 20 O 4.869033 1.496748 2.597499 2.614740 0.000000 21 H 4.856643 2.765557 4.072132 2.644400 3.519538 22 H 7.261171 4.108705 4.740711 4.253393 5.199977 23 H 7.706558 6.023956 6.954357 6.262883 6.701969 24 H 6.221218 6.304357 7.624077 6.552000 6.467812 25 H 5.032539 4.994414 6.387869 5.649445 4.618648 26 H 3.904940 5.849153 7.403530 5.843619 5.664029 27 H 3.611645 4.562186 6.078280 4.279218 4.720223 28 H 7.642306 4.722859 5.446306 5.621996 5.161914 29 H 6.675717 5.543380 6.559014 5.178146 6.418908 30 H 7.224742 6.311739 7.434545 7.096285 6.234191 31 H 3.418373 2.798496 4.109446 3.269300 1.624673 32 H 0.971517 5.637239 7.020960 4.946522 5.177535 33 H 7.370144 2.143673 0.971109 3.316668 2.664759 34 H 4.058763 2.157931 3.378407 1.009512 2.764914 21 22 23 24 25 21 H 0.000000 22 H 2.438116 0.000000 23 H 3.756202 2.553620 0.000000 24 H 3.968367 4.291863 2.532437 0.000000 25 H 3.681035 4.854818 4.240423 2.612782 0.000000 26 H 3.800075 5.369775 4.587578 2.485653 2.456166 27 H 2.277170 4.157514 4.154939 3.028782 3.055696 28 H 3.669910 2.815563 2.723507 3.663013 3.504060 29 H 2.913406 2.453371 2.336272 3.401237 4.945089 30 H 4.808815 4.846679 3.397918 2.381820 2.266728 31 H 3.833082 5.977206 7.077025 6.278096 4.284099 32 H 5.149031 7.553968 8.196465 6.892376 5.860888 33 H 4.712265 5.309822 7.387685 7.989477 6.532599 34 H 2.399003 4.454651 6.145669 6.099220 5.216139 26 27 28 29 30 26 H 0.000000 27 H 1.777235 0.000000 28 H 5.164862 4.765788 0.000000 29 H 4.330149 3.223191 4.299941 0.000000 30 H 3.971570 4.581018 2.717367 5.097896 0.000000 31 H 4.894661 4.201358 5.890627 6.627958 6.304308 32 H 4.637170 4.084755 8.231453 6.927798 8.018165 33 H 7.812737 6.639968 5.561202 7.245421 7.514873 34 H 5.092850 3.537032 5.746959 4.923505 6.856387 31 32 33 34 31 H 0.000000 32 H 3.820184 0.000000 33 H 4.260692 7.528164 0.000000 34 H 2.889234 3.989843 4.135895 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984734 0.776197 0.252214 2 6 0 2.468235 0.922458 0.607258 3 6 0 3.036889 -0.497412 0.860256 4 6 0 2.763908 -1.420554 -0.340019 5 6 0 1.289964 -1.368386 -0.798055 6 6 0 0.338694 -2.252779 0.020131 7 8 0 0.443046 2.046557 -0.050072 8 8 0 3.206245 1.616230 -0.368356 9 8 0 2.425763 -1.124009 1.986091 10 8 0 3.630235 -0.950131 -1.376128 11 8 0 0.821264 -0.027241 -0.908503 12 8 0 -0.947549 -2.223395 -0.632963 13 15 0 -2.229290 -1.542965 0.042404 14 8 0 -2.957004 -0.774434 -1.123412 15 8 0 -1.929036 -0.744161 1.281895 16 8 0 -3.173575 -2.807323 0.339829 17 15 0 -1.170399 2.256009 -0.061271 18 8 0 -1.268732 3.850314 -0.038995 19 8 0 -1.693187 1.865784 1.376169 20 8 0 -1.867834 1.616146 -1.220761 21 1 0 0.447700 0.338072 1.101303 22 1 0 2.542349 1.509060 1.532161 23 1 0 4.125038 -0.418579 0.984182 24 1 0 3.024883 -2.449782 -0.053656 25 1 0 1.241794 -1.744352 -1.828364 26 1 0 0.686230 -3.290347 -0.002440 27 1 0 0.255674 -1.930571 1.057839 28 1 0 3.261058 1.037639 -1.148998 29 1 0 2.637687 -0.603273 2.776344 30 1 0 3.464191 -1.468692 -2.179106 31 1 0 -2.560719 0.147338 -1.266303 32 1 0 -3.771582 -2.613156 1.080459 33 1 0 -1.304792 4.205781 -0.941987 34 1 0 -1.865797 0.873353 1.442509 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3647168 0.2730684 0.1873788 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2355.0136081212 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.60525770 A.U. after 11 cycles Convg = 0.5561D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005700905 RMS 0.000890014 Step number 26 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.30D+00 RLast= 2.25D-01 DXMaxT set to 6.75D-01 Eigenvalues --- 0.00235 0.00558 0.00720 0.00920 0.01092 Eigenvalues --- 0.01221 0.01338 0.01940 0.02992 0.03587 Eigenvalues --- 0.03713 0.04169 0.04428 0.04541 0.04719 Eigenvalues --- 0.04923 0.05074 0.05239 0.05451 0.05608 Eigenvalues --- 0.05738 0.05852 0.06198 0.06514 0.06724 Eigenvalues --- 0.07025 0.07228 0.07372 0.07722 0.08914 Eigenvalues --- 0.10424 0.10597 0.11630 0.12024 0.13317 Eigenvalues --- 0.13733 0.14264 0.14821 0.15115 0.15421 Eigenvalues --- 0.15634 0.15998 0.16018 0.16060 0.16090 Eigenvalues --- 0.16174 0.16492 0.16668 0.17806 0.18175 Eigenvalues --- 0.19439 0.19838 0.20937 0.21379 0.22006 Eigenvalues --- 0.23245 0.24351 0.25764 0.26324 0.26432 Eigenvalues --- 0.27253 0.28099 0.28807 0.34097 0.34300 Eigenvalues --- 0.34342 0.34373 0.34404 0.34412 0.34796 Eigenvalues --- 0.37266 0.38201 0.39895 0.41374 0.41672 Eigenvalues --- 0.42390 0.51158 0.51421 0.51627 0.55025 Eigenvalues --- 0.56273 0.68052 0.75520 0.77136 0.78227 Eigenvalues --- 0.82175 0.83135 0.90798 0.95849 0.99464 Eigenvalues --- 1.00373 1.00543 1.02487 1.08093 1.20765 Eigenvalues --- 4.350881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.13553 0.25060 -0.64658 -0.32521 0.74621 DIIS coeff's: -0.27583 -0.03977 0.17510 0.05871 -0.09256 DIIS coeff's: 0.01976 0.51498 -1.16748 0.64656 Cosine: 0.327 > 0.000 Length: 1.623 GDIIS step was calculated using 14 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.02773677 RMS(Int)= 0.00027353 Iteration 2 RMS(Cart)= 0.00038400 RMS(Int)= 0.00007022 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007022 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89580 -0.00013 0.00072 0.00054 0.00122 2.89702 R2 2.67155 0.00005 0.00051 -0.00041 0.00010 2.67165 R3 2.68547 0.00137 -0.00051 0.00011 -0.00046 2.68501 R4 2.07122 0.00023 0.00043 0.00034 0.00077 2.07199 R5 2.92963 -0.00033 0.00079 -0.00083 -0.00008 2.92955 R6 2.65760 -0.00047 -0.00016 0.00018 0.00001 2.65762 R7 2.07443 -0.00016 0.00004 -0.00015 -0.00011 2.07432 R8 2.90758 -0.00001 0.00063 0.00007 0.00076 2.90834 R9 2.69483 0.00023 -0.00022 0.00002 -0.00020 2.69464 R10 2.07495 -0.00005 0.00001 0.00013 0.00014 2.07509 R11 2.91841 -0.00017 -0.00076 -0.00012 -0.00084 2.91757 R12 2.70260 0.00065 0.00002 0.00116 0.00118 2.70378 R13 2.07820 -0.00003 -0.00032 0.00016 -0.00016 2.07804 R14 2.90089 0.00048 -0.00223 0.00066 -0.00157 2.89933 R15 2.69281 0.00211 0.00220 0.00079 0.00302 2.69583 R16 2.07458 0.00007 -0.00019 0.00008 -0.00011 2.07447 R17 2.72659 -0.00074 -0.00086 -0.00145 -0.00231 2.72428 R18 2.06823 -0.00006 0.00039 -0.00027 0.00011 2.06834 R19 2.05932 0.00017 -0.00042 0.00030 -0.00012 2.05920 R20 3.07463 -0.00100 -0.00108 -0.00044 -0.00152 3.07311 R21 1.83914 0.00106 0.00032 0.00176 0.00208 1.84121 R22 1.83272 -0.00003 0.00021 -0.00022 -0.00001 1.83271 R23 1.83338 0.00005 0.00002 0.00012 0.00014 1.83352 R24 3.02472 -0.00076 0.00142 -0.00029 0.00113 3.02585 R25 2.97554 0.00012 0.00217 0.00074 0.00291 2.97846 R26 2.84376 -0.00213 -0.00320 -0.00089 -0.00409 2.83967 R27 3.03461 0.00155 0.00228 0.00177 0.00404 3.03865 R28 1.91518 -0.00151 -0.00338 0.00012 -0.00327 1.91192 R29 1.83590 -0.00010 -0.00062 0.00062 -0.00001 1.83589 R30 3.01882 0.00141 0.00153 0.00186 0.00339 3.02221 R31 2.98302 0.00120 0.00307 0.00139 0.00446 2.98749 R32 2.82844 -0.00110 -0.00216 0.00027 -0.00189 2.82655 R33 1.83513 -0.00018 -0.00086 0.00063 -0.00024 1.83489 R34 1.90770 -0.00139 -0.00339 -0.00119 -0.00458 1.90312 A1 1.91210 -0.00266 -0.00257 -0.00034 -0.00301 1.90909 A2 1.93325 0.00023 0.00297 -0.00028 0.00280 1.93605 A3 1.91029 0.00033 -0.00050 0.00358 0.00311 1.91339 A4 1.86431 0.00137 0.00096 -0.00059 0.00038 1.86468 A5 1.91463 0.00106 -0.00071 -0.00186 -0.00255 1.91208 A6 1.92878 -0.00034 -0.00022 -0.00066 -0.00092 1.92786 A7 1.88126 0.00044 0.00421 -0.00126 0.00305 1.88431 A8 1.97619 0.00049 -0.00004 0.00158 0.00158 1.97777 A9 1.88765 -0.00035 -0.00303 -0.00011 -0.00322 1.88443 A10 1.95254 -0.00079 -0.00232 0.00024 -0.00242 1.95012 A11 1.90408 0.00040 0.00188 -0.00038 0.00134 1.90543 A12 1.86028 -0.00018 -0.00036 -0.00011 -0.00045 1.85983 A13 1.93598 -0.00008 0.00077 -0.00224 -0.00127 1.93471 A14 1.95420 0.00077 0.00088 0.00205 0.00293 1.95713 A15 1.89249 -0.00053 -0.00112 -0.00033 -0.00151 1.89098 A16 1.85064 -0.00069 0.00096 -0.00190 -0.00095 1.84969 A17 1.88278 0.00044 0.00026 0.00064 0.00080 1.88358 A18 1.94673 0.00009 -0.00180 0.00170 -0.00006 1.94667 A19 1.96106 0.00060 -0.00026 0.00040 0.00042 1.96147 A20 1.83416 0.00041 0.00159 0.00007 0.00163 1.83579 A21 1.89260 -0.00032 -0.00058 0.00142 0.00072 1.89332 A22 1.93067 -0.00050 -0.00111 -0.00016 -0.00134 1.92933 A23 1.91275 -0.00023 0.00163 -0.00076 0.00074 1.91349 A24 1.93129 0.00005 -0.00129 -0.00094 -0.00218 1.92911 A25 1.99752 -0.00195 0.00128 -0.00159 -0.00040 1.99712 A26 1.94841 -0.00074 -0.00514 0.00098 -0.00395 1.94446 A27 1.88458 0.00029 0.00181 -0.00000 0.00180 1.88638 A28 1.96028 0.00268 -0.00017 0.00176 0.00152 1.96180 A29 1.85014 0.00012 0.00169 -0.00023 0.00156 1.85169 A30 1.80816 -0.00027 0.00099 -0.00103 -0.00010 1.80806 A31 1.87490 0.00264 -0.00281 0.00120 -0.00163 1.87327 A32 1.91602 -0.00062 0.00122 0.00120 0.00241 1.91842 A33 1.96536 -0.00042 0.00182 -0.00053 0.00128 1.96664 A34 1.86821 -0.00153 0.00131 -0.00180 -0.00050 1.86771 A35 1.93595 -0.00028 0.00032 -0.00001 0.00029 1.93624 A36 1.90089 0.00015 -0.00179 -0.00009 -0.00188 1.89901 A37 2.09107 0.00570 0.00330 0.00100 0.00430 2.09537 A38 1.86787 -0.00084 0.00092 -0.00424 -0.00332 1.86455 A39 1.88991 -0.00003 -0.00031 -0.00066 -0.00097 1.88894 A40 1.89666 -0.00018 -0.00182 0.00271 0.00088 1.89755 A41 2.01636 -0.00039 -0.00244 -0.00078 -0.00296 2.01340 A42 2.13120 0.00054 0.01259 0.00324 0.01583 2.14704 A43 1.83918 0.00161 0.00056 0.00271 0.00330 1.84248 A44 1.99700 -0.00144 -0.00114 -0.00256 -0.00363 1.99337 A45 1.78680 -0.00062 -0.00024 -0.00427 -0.00441 1.78239 A46 2.02970 0.00081 -0.00030 0.00163 0.00131 2.03100 A47 1.82312 -0.00117 -0.00309 -0.00151 -0.00463 1.81850 A48 1.96353 0.00069 0.00376 0.00336 0.00714 1.97067 A49 1.94722 0.00083 0.00939 -0.00100 0.00840 1.95562 A50 1.92388 0.00013 0.00126 -0.00030 0.00096 1.92484 A51 1.76137 -0.00025 -0.00038 0.00049 0.00019 1.76156 A52 1.86537 0.00097 0.00170 -0.00317 -0.00145 1.86391 A53 1.99586 -0.00078 -0.00091 -0.00053 -0.00147 1.99439 A54 1.78608 -0.00104 -0.00421 -0.00021 -0.00439 1.78170 A55 1.99190 0.00002 0.00156 0.00092 0.00244 1.99435 A56 2.03244 0.00094 0.00171 0.00215 0.00383 2.03628 A57 1.93332 -0.00002 0.00019 -0.00115 -0.00097 1.93235 A58 1.93852 0.00036 0.00991 -0.00610 0.00380 1.94232 D1 -3.09232 0.00027 0.01103 -0.00388 0.00708 -3.08524 D2 -0.92297 -0.00009 0.01063 -0.00342 0.00731 -0.91566 D3 1.13443 -0.00025 0.00825 -0.00269 0.00558 1.14001 D4 -1.04009 0.00045 0.01246 -0.00498 0.00737 -1.03272 D5 1.12925 0.00010 0.01205 -0.00453 0.00760 1.13686 D6 -3.09653 -0.00006 0.00968 -0.00379 0.00587 -3.09066 D7 1.09089 0.00040 0.01380 -0.00360 0.01015 1.10103 D8 -3.02296 0.00005 0.01340 -0.00314 0.01038 -3.01257 D9 -0.96555 -0.00012 0.01102 -0.00241 0.00865 -0.95691 D10 -2.84920 -0.00001 0.00091 -0.00902 -0.00809 -2.85729 D11 1.33909 0.00039 -0.00180 -0.00815 -0.01000 1.32909 D12 -0.75187 -0.00060 -0.00174 -0.00599 -0.00770 -0.75957 D13 1.07775 -0.00045 0.00038 -0.00067 -0.00013 1.07761 D14 -3.12419 -0.00270 -0.00047 -0.00159 -0.00197 -3.12616 D15 -1.04238 -0.00079 -0.00084 -0.00455 -0.00532 -1.04770 D16 0.94791 -0.00030 -0.01268 0.00531 -0.00739 0.94052 D17 -1.11567 0.00012 -0.01506 0.00786 -0.00725 -1.12292 D18 3.01230 -0.00013 -0.01261 0.00457 -0.00807 3.00424 D19 -1.23562 -0.00070 -0.01405 0.00404 -0.00995 -1.24557 D20 2.98399 -0.00028 -0.01643 0.00659 -0.00982 2.97417 D21 0.82878 -0.00053 -0.01398 0.00330 -0.01063 0.81814 D22 2.99372 -0.00026 -0.01314 0.00427 -0.00879 2.98492 D23 0.93014 0.00016 -0.01552 0.00682 -0.00866 0.92148 D24 -1.22507 -0.00008 -0.01307 0.00354 -0.00948 -1.23455 D25 -1.21812 -0.00072 -0.04296 -0.00519 -0.04822 -1.26634 D26 0.91188 -0.00038 -0.03925 -0.00550 -0.04485 0.86702 D27 2.99178 -0.00045 -0.03915 -0.00589 -0.04487 2.94692 D28 -0.85742 -0.00063 -0.00105 -0.00275 -0.00382 -0.86124 D29 1.24311 -0.00064 -0.00153 -0.00267 -0.00418 1.23892 D30 -2.97432 -0.00051 -0.00246 -0.00303 -0.00551 -2.97983 D31 1.26794 -0.00017 0.00118 -0.00275 -0.00159 1.26635 D32 -2.91472 -0.00018 0.00070 -0.00267 -0.00195 -2.91667 D33 -0.84896 -0.00005 -0.00023 -0.00303 -0.00327 -0.85223 D34 -2.92770 -0.00021 -0.00028 -0.00144 -0.00175 -2.92944 D35 -0.82716 -0.00022 -0.00076 -0.00136 -0.00211 -0.82928 D36 1.23859 -0.00009 -0.00169 -0.00172 -0.00344 1.23516 D37 -1.10437 0.00007 0.01050 0.00173 0.01234 -1.09204 D38 3.06516 0.00016 0.00840 0.00451 0.01281 3.07796 D39 1.01999 -0.00001 0.00846 0.00398 0.01244 1.03243 D40 -1.43061 -0.00056 0.01757 -0.00310 0.01450 -1.41611 D41 0.82055 0.00082 0.01383 -0.00113 0.01272 0.83327 D42 2.79705 0.00028 0.01335 -0.00185 0.01155 2.80861 D43 2.80880 -0.00113 0.01642 -0.00334 0.01307 2.82187 D44 -1.22323 0.00025 0.01268 -0.00137 0.01129 -1.21193 D45 0.75327 -0.00030 0.01220 -0.00210 0.01013 0.76340 D46 0.67471 -0.00072 0.01772 -0.00156 0.01619 0.69091 D47 2.92587 0.00066 0.01398 0.00041 0.01441 2.94028 D48 -1.38082 0.00012 0.01350 -0.00031 0.01325 -1.36757 D49 -3.08741 -0.00013 0.01978 0.00943 0.02907 -3.05834 D50 -0.96691 0.00058 0.01983 0.00988 0.02982 -0.93709 D51 1.15629 -0.00001 0.02018 0.00818 0.02839 1.18468 D52 -3.01694 0.00125 -0.00074 0.01082 0.01017 -3.00677 D53 -0.99137 0.00058 -0.00013 0.00998 0.00994 -0.98143 D54 1.12964 0.00004 -0.00030 0.01035 0.01012 1.13976 D55 1.02104 0.00160 0.00557 0.00924 0.01472 1.03576 D56 3.04661 0.00092 0.00618 0.00840 0.01449 3.06110 D57 -1.11556 0.00039 0.00601 0.00877 0.01467 -1.10089 D58 -0.94189 0.00057 0.00347 0.00974 0.01323 -0.92866 D59 1.08368 -0.00011 0.00408 0.00890 0.01300 1.09668 D60 -3.07850 -0.00064 0.00391 0.00927 0.01318 -3.06531 D61 -0.94424 -0.00002 -0.01327 0.00368 -0.00955 -0.95379 D62 1.32642 -0.00105 -0.01608 0.00386 -0.01223 1.31420 D63 -2.96796 0.00013 -0.01359 0.00381 -0.00978 -2.97774 D64 -1.97393 -0.00058 -0.03216 0.01746 -0.01469 -1.98862 D65 2.25238 -0.00042 -0.03277 0.01637 -0.01640 2.23598 D66 0.18079 0.00048 -0.03157 0.01758 -0.01400 0.16680 D67 2.88113 -0.00036 -0.00794 -0.00174 -0.00972 2.87141 D68 1.02040 0.00058 -0.00386 -0.00077 -0.00461 1.01579 D69 -1.25571 -0.00091 -0.00685 -0.00056 -0.00739 -1.26310 D70 2.42552 0.00080 0.02304 -0.02035 0.00265 2.42818 D71 0.17393 -0.00053 0.02372 -0.02282 0.00090 0.17483 D72 -1.95540 -0.00017 0.01972 -0.02268 -0.00292 -1.95832 D73 -1.47760 -0.00019 0.01558 -0.01706 -0.00155 -1.47915 D74 0.75447 -0.00016 0.01436 -0.01702 -0.00266 0.75181 D75 2.92961 0.00035 0.01654 -0.01278 0.00383 2.93344 D76 2.69199 -0.00053 0.00559 0.00871 0.01426 2.70625 D77 -1.67674 0.00062 0.00516 0.00965 0.01479 -1.66195 D78 0.54000 0.00124 0.00485 0.01274 0.01766 0.55766 D79 1.59604 -0.00029 -0.00561 0.00994 0.00432 1.60036 D80 -2.76427 0.00037 -0.00506 0.00666 0.00159 -2.76268 D81 -0.55304 0.00081 -0.00508 0.00977 0.00470 -0.54834 D82 -1.50151 -0.00100 -0.03258 -0.00688 -0.03954 -1.54105 D83 2.93856 -0.00063 -0.03138 -0.00635 -0.03766 2.90090 D84 0.75376 -0.00045 -0.03110 -0.00870 -0.03979 0.71397 Item Value Threshold Converged? Maximum Force 0.005701 0.002500 NO RMS Force 0.000890 0.001667 YES Maximum Displacement 0.104321 0.010000 NO RMS Displacement 0.027810 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533038 0.000000 3 C 2.493865 1.550250 0.000000 4 C 2.886539 2.543680 1.539026 0.000000 5 C 2.406272 2.935596 2.561637 1.543911 0.000000 6 C 3.098332 3.857559 3.317548 2.587796 1.534257 7 O 1.413777 2.405738 3.746006 4.178095 3.597422 8 O 2.456595 1.406350 2.448616 3.071254 3.583163 9 O 2.959437 2.470309 1.425941 2.368591 3.015285 10 O 3.545428 2.963252 2.359908 1.430781 2.445627 11 O 1.420847 2.434145 2.876378 2.454941 1.426571 12 O 3.678158 4.805122 4.587371 3.804600 2.397907 13 P 4.001767 5.364759 5.457167 5.027478 3.636303 14 O 4.496033 5.982169 6.350339 5.826861 4.313918 15 O 3.489909 4.797040 5.038754 5.049515 3.909244 16 O 5.521556 6.793854 6.665014 6.142418 4.829994 17 P 2.635591 3.933392 5.118727 5.391182 4.443447 18 O 3.824044 4.787525 6.185686 6.641614 5.866439 19 O 3.102628 4.341072 5.325235 5.799075 4.901662 20 O 3.323138 4.756456 5.739932 5.608754 4.373031 21 H 1.096449 2.163735 2.743048 3.252042 2.688225 22 H 2.143231 1.097683 2.173918 3.483346 3.906191 23 H 3.440181 2.163479 1.098089 2.148127 3.481577 24 H 3.831746 3.481306 2.156544 1.099654 2.175750 25 H 3.278515 3.820363 3.467769 2.154251 1.097761 26 H 4.076221 4.599623 3.733575 2.811909 2.167040 27 H 2.902101 3.621071 3.127454 2.920427 2.197873 28 H 2.707931 1.928894 2.514824 2.622454 3.151272 29 H 3.320928 2.654015 1.959344 3.223865 3.890886 30 H 4.109234 3.792551 3.220723 1.969689 2.564711 31 H 3.965919 5.480686 6.071575 5.660606 4.192316 32 H 5.946536 7.232064 7.173074 6.818662 5.557396 33 H 4.297464 5.232867 6.651082 6.970011 6.161951 34 H 3.122852 4.456147 5.177161 5.501415 4.490448 6 7 8 9 10 6 C 0.000000 7 O 4.298764 0.000000 8 O 4.831533 2.809953 0.000000 9 O 3.067546 4.269201 3.695574 0.000000 10 O 3.805879 4.556363 2.790344 3.577072 0.000000 11 O 2.461175 2.276255 2.955250 3.493812 2.982812 12 O 1.441625 4.539162 5.672707 4.402661 4.805458 13 P 2.675386 4.517813 6.336246 5.090546 6.071026 14 O 3.799529 4.605272 6.701699 6.259350 6.604347 15 O 3.015725 3.944353 5.935612 4.482903 6.197790 16 O 3.576541 6.110902 7.825993 6.096650 7.260499 17 P 4.762017 1.626219 4.427742 5.366549 5.903771 18 O 6.317491 2.487678 5.003049 6.533480 6.972305 19 O 4.780429 2.574785 5.206785 5.155186 6.611320 20 O 4.650708 2.623260 5.135246 6.047790 6.047007 21 H 2.799306 2.058790 3.379619 2.636088 4.233892 22 H 4.596193 2.680597 2.015620 2.675145 3.962942 23 H 4.308993 4.547068 2.602212 2.094917 2.473742 24 H 2.699215 5.184964 4.081996 2.506703 2.088045 25 H 2.119630 4.264713 4.177016 4.039200 2.561262 26 H 1.094518 5.339166 5.526092 3.385973 4.008939 27 H 1.089682 4.120980 4.819549 2.486899 4.276879 28 H 4.566175 3.215380 0.974329 3.882451 2.009601 29 H 3.930462 4.456607 3.884350 0.969827 4.286165 30 H 3.899116 5.064535 3.577144 4.308854 0.970256 31 H 3.997831 3.829413 6.084545 6.138485 6.314327 32 H 4.277220 6.443359 8.333945 6.485260 7.992078 33 H 6.749561 2.920185 5.222860 7.149712 7.134679 34 H 4.096367 3.009389 5.469187 4.837918 6.461773 11 12 13 14 15 11 O 0.000000 12 O 2.840682 0.000000 13 P 3.564250 1.601213 0.000000 14 O 3.889471 2.530327 1.576131 0.000000 15 O 3.623332 2.606822 1.502689 2.616500 0.000000 16 O 5.046749 2.496191 1.607985 2.512478 2.593265 17 P 3.143726 4.540403 3.996117 3.742688 3.422501 18 O 4.493614 6.134762 5.531328 5.120305 4.868253 19 O 3.881045 4.612354 3.724162 3.883642 2.649676 20 O 3.166440 4.036227 3.495838 2.723668 3.500489 21 H 2.076066 3.388639 3.466153 4.250100 2.661958 22 H 3.358545 5.541182 5.881398 6.558522 5.054456 23 H 3.828152 5.617518 6.547398 7.427356 6.120112 24 H 3.384874 4.018056 5.351802 6.317178 5.449419 25 H 1.994079 2.532112 3.947772 4.363222 4.564475 26 H 3.392726 2.049279 3.401818 4.571840 3.874255 27 H 2.791074 2.094864 2.729906 4.066920 2.517287 28 H 2.707225 5.379745 6.240368 6.551551 6.068894 29 H 4.149636 5.192976 5.683951 6.852151 4.855590 30 H 3.235499 4.720236 6.105144 6.526024 6.460849 31 H 3.451043 2.947043 2.169111 1.011743 2.780186 32 H 5.666847 3.327397 2.147709 2.975463 2.646828 33 H 4.746728 6.483284 5.968149 5.341975 5.510535 34 H 3.694733 3.838893 2.829546 3.238446 1.657435 16 17 18 19 20 16 O 0.000000 17 P 5.523812 0.000000 18 O 7.004040 1.599282 0.000000 19 O 5.056689 1.580910 2.472961 0.000000 20 O 4.956856 1.495748 2.600247 2.619025 0.000000 21 H 4.887116 2.770354 4.070711 2.644766 3.532320 22 H 7.284210 4.109472 4.734179 4.259638 5.200001 23 H 7.724148 6.026838 6.950156 6.275859 6.703628 24 H 6.227858 6.311009 7.627946 6.562565 6.477756 25 H 5.018916 4.991442 6.393863 5.636423 4.617855 26 H 3.897895 5.856096 7.409413 5.834395 5.694061 27 H 3.634161 4.563086 6.072863 4.268458 4.744054 28 H 7.689341 4.750406 5.474198 5.647571 5.188305 29 H 6.696196 5.559910 6.564738 5.202946 6.440396 30 H 7.208653 6.269570 7.395300 7.062648 6.183406 31 H 3.419574 2.870995 4.191038 3.300090 1.722617 32 H 0.971513 5.713314 7.100877 5.010605 5.270441 33 H 7.448967 2.144552 0.970983 3.315579 2.666698 34 H 4.093394 2.160902 3.373563 1.007090 2.761264 21 22 23 24 25 21 H 0.000000 22 H 2.435597 0.000000 23 H 3.767624 2.557219 0.000000 24 H 3.981638 4.292816 2.532636 0.000000 25 H 3.678606 4.857549 4.244410 2.608934 0.000000 26 H 3.787436 5.345119 4.572388 2.485210 2.463906 27 H 2.260347 4.130200 4.150358 3.046546 3.056141 28 H 3.688733 2.812019 2.678581 3.641747 3.538308 29 H 2.925737 2.448191 2.339679 3.405292 4.940554 30 H 4.793561 4.839270 3.407009 2.391633 2.255615 31 H 3.878457 6.034196 7.125769 6.308161 4.295111 32 H 5.197836 7.598262 8.236897 6.918539 5.856711 33 H 4.714728 5.302883 7.381568 7.995219 6.547199 34 H 2.439560 4.498936 6.200752 6.145669 5.218325 26 27 28 29 30 26 H 0.000000 27 H 1.776038 0.000000 28 H 5.170991 4.768058 0.000000 29 H 4.295911 3.205246 4.277774 0.000000 30 H 3.985081 4.581402 2.692308 5.101227 0.000000 31 H 4.910246 4.222873 5.986184 6.675585 6.297999 32 H 4.639803 4.121619 8.293385 6.974840 8.015322 33 H 7.830205 6.643172 5.592390 7.250796 7.475162 34 H 5.107122 3.559888 5.800442 4.994224 6.851616 31 32 33 34 31 H 0.000000 32 H 3.816844 0.000000 33 H 4.353535 7.614711 0.000000 34 H 2.880209 4.039725 4.129679 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.005198 0.757094 0.257643 2 6 0 2.492214 0.865246 0.614419 3 6 0 3.032243 -0.568263 0.852521 4 6 0 2.730553 -1.474732 -0.354085 5 6 0 1.254138 -1.390998 -0.797761 6 6 0 0.292154 -2.249734 0.033565 7 8 0 0.499055 2.043437 -0.038846 8 8 0 3.248021 1.552614 -0.352071 9 8 0 2.417850 -1.193992 1.976929 10 8 0 3.594940 -1.011732 -1.396006 11 8 0 0.818897 -0.036756 -0.905930 12 8 0 -0.994330 -2.204077 -0.615402 13 15 0 -2.280865 -1.516846 0.045220 14 8 0 -2.998669 -0.747258 -1.128101 15 8 0 -1.985709 -0.719426 1.284203 16 8 0 -3.232349 -2.782111 0.326997 17 15 0 -1.106412 2.301246 -0.063347 18 8 0 -1.157759 3.898939 -0.013907 19 8 0 -1.654051 1.908119 1.366624 20 8 0 -1.807813 1.699741 -1.239566 21 1 0 0.453289 0.331719 1.104196 22 1 0 2.576170 1.441305 1.545020 23 1 0 4.122733 -0.511943 0.968534 24 1 0 2.976206 -2.511315 -0.081338 25 1 0 1.185782 -1.766966 -1.826864 26 1 0 0.619736 -3.294017 0.022065 27 1 0 0.218396 -1.916103 1.068291 28 1 0 3.326276 0.960917 -1.122193 29 1 0 2.637276 -0.678375 2.768482 30 1 0 3.392897 -1.501439 -2.208879 31 1 0 -2.605949 0.173581 -1.274562 32 1 0 -3.848487 -2.585385 1.051918 33 1 0 -1.177166 4.269883 -0.911031 34 1 0 -1.891662 0.930470 1.411051 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3606029 0.2721289 0.1858614 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2348.8279250633 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.60511516 A.U. after 11 cycles Convg = 0.6965D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.018914008 RMS 0.003378174 Step number 27 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-3.39D-01 RLast= 1.46D-01 DXMaxT set to 3.38D-01 Eigenvalues --- 0.00248 0.00561 0.00704 0.00891 0.01053 Eigenvalues --- 0.01237 0.01338 0.01959 0.02974 0.03564 Eigenvalues --- 0.03705 0.03965 0.04332 0.04546 0.04725 Eigenvalues --- 0.04938 0.05033 0.05135 0.05401 0.05601 Eigenvalues --- 0.05774 0.05849 0.06301 0.06541 0.06736 Eigenvalues --- 0.07022 0.07224 0.07374 0.07607 0.08914 Eigenvalues --- 0.10389 0.10418 0.11648 0.12172 0.13115 Eigenvalues --- 0.13740 0.14073 0.14885 0.15160 0.15524 Eigenvalues --- 0.15916 0.16014 0.16053 0.16064 0.16100 Eigenvalues --- 0.16194 0.16561 0.16839 0.17748 0.18145 Eigenvalues --- 0.19405 0.19810 0.20835 0.21400 0.21887 Eigenvalues --- 0.23237 0.24492 0.25788 0.26336 0.26832 Eigenvalues --- 0.27288 0.28279 0.32680 0.34104 0.34300 Eigenvalues --- 0.34345 0.34377 0.34407 0.34423 0.34803 Eigenvalues --- 0.38072 0.38985 0.40456 0.41315 0.41761 Eigenvalues --- 0.42394 0.51090 0.51422 0.51629 0.55705 Eigenvalues --- 0.57005 0.68821 0.76453 0.77129 0.77632 Eigenvalues --- 0.78509 0.82868 0.86778 0.95770 0.99430 Eigenvalues --- 1.00358 1.00961 1.03430 1.04845 1.08298 Eigenvalues --- 4.287621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.30262 1.24580 0.43045 -0.87591 -0.61626 DIIS coeff's: 0.71045 -0.21582 -0.13483 0.29138 -0.07478 DIIS coeff's: 0.00983 -0.14273 0.24463 -0.17484 Cosine: 0.829 > 0.000 Length: 0.927 GDIIS step was calculated using 14 of the last 27 vectors. Maximum step size ( 0.338) exceeded in Quadratic search. -- Step size scaled by 0.998 Iteration 1 RMS(Cart)= 0.04258896 RMS(Int)= 0.00093909 Iteration 2 RMS(Cart)= 0.00317036 RMS(Int)= 0.00003905 Iteration 3 RMS(Cart)= 0.00000916 RMS(Int)= 0.00003884 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003884 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89702 0.00087 -0.00075 0.00132 0.00052 2.89754 R2 2.67165 -0.00441 0.00489 -0.00151 0.00339 2.67504 R3 2.68501 -0.00195 -0.00135 -0.00074 -0.00214 2.68287 R4 2.07199 0.00021 -0.00046 0.00056 0.00010 2.07209 R5 2.92955 0.00133 0.00010 -0.00164 -0.00155 2.92800 R6 2.65762 -0.00020 -0.00055 0.00030 -0.00026 2.65736 R7 2.07432 0.00002 0.00047 -0.00001 0.00047 2.07479 R8 2.90834 0.00056 -0.00028 -0.00089 -0.00111 2.90722 R9 2.69464 0.00005 -0.00104 0.00017 -0.00087 2.69377 R10 2.07509 -0.00001 0.00015 0.00031 0.00047 2.07555 R11 2.91757 -0.00140 0.00073 0.00044 0.00123 2.91880 R12 2.70378 0.00054 -0.00259 0.00088 -0.00171 2.70208 R13 2.07804 0.00000 -0.00029 0.00024 -0.00005 2.07799 R14 2.89933 -0.00390 -0.00168 -0.00068 -0.00236 2.89697 R15 2.69583 -0.00502 0.00053 0.00080 0.00134 2.69717 R16 2.07447 0.00009 -0.00056 0.00022 -0.00034 2.07413 R17 2.72428 -0.00175 0.00264 -0.00236 0.00028 2.72456 R18 2.06834 -0.00009 0.00017 -0.00045 -0.00028 2.06806 R19 2.05920 0.00019 -0.00028 0.00043 0.00016 2.05936 R20 3.07311 0.00039 0.00155 -0.00200 -0.00044 3.07266 R21 1.84121 0.00050 -0.00236 0.00161 -0.00075 1.84047 R22 1.83271 0.00001 0.00023 -0.00010 0.00013 1.83284 R23 1.83352 -0.00007 -0.00007 -0.00012 -0.00018 1.83334 R24 3.02585 -0.00231 0.00651 -0.00047 0.00604 3.03189 R25 2.97846 0.00225 0.00052 -0.00010 0.00043 2.97888 R26 2.83967 -0.00099 0.00198 -0.00155 0.00043 2.84010 R27 3.03865 -0.00020 0.00221 0.00153 0.00375 3.04240 R28 1.91192 -0.00367 0.00821 -0.00103 0.00718 1.91909 R29 1.83589 -0.00001 0.00024 0.00017 0.00041 1.83630 R30 3.02221 0.00078 -0.00000 0.00136 0.00136 3.02356 R31 2.98749 0.00150 0.00101 0.00104 0.00205 2.98953 R32 2.82655 0.00062 0.00158 -0.00000 0.00157 2.82813 R33 1.83489 -0.00013 0.00021 0.00013 0.00034 1.83523 R34 1.90312 -0.00146 0.00311 -0.00291 0.00020 1.90333 A1 1.90909 0.01087 -0.00675 0.00069 -0.00606 1.90303 A2 1.93605 -0.00031 0.00512 0.00006 0.00516 1.94120 A3 1.91339 -0.00194 -0.00037 0.00394 0.00354 1.91694 A4 1.86468 -0.00692 0.00094 -0.00318 -0.00215 1.86253 A5 1.91208 -0.00386 0.00082 -0.00116 -0.00035 1.91173 A6 1.92786 0.00215 0.00018 -0.00056 -0.00045 1.92741 A7 1.88431 -0.00257 0.00185 -0.00036 0.00152 1.88583 A8 1.97777 0.00141 -0.00347 0.00123 -0.00223 1.97554 A9 1.88443 0.00023 -0.00277 -0.00023 -0.00298 1.88144 A10 1.95012 0.00117 0.00327 -0.00090 0.00219 1.95232 A11 1.90543 0.00030 -0.00029 0.00012 -0.00021 1.90521 A12 1.85983 -0.00052 0.00138 0.00014 0.00153 1.86136 A13 1.93471 0.00148 0.00216 -0.00349 -0.00124 1.93347 A14 1.95713 -0.00142 -0.00325 0.00339 0.00017 1.95730 A15 1.89098 0.00060 0.00145 -0.00044 0.00096 1.89194 A16 1.84969 -0.00048 0.00205 -0.00127 0.00077 1.85047 A17 1.88358 -0.00048 -0.00075 0.00144 0.00066 1.88424 A18 1.94667 0.00032 -0.00162 0.00024 -0.00135 1.94532 A19 1.96147 -0.00185 -0.00106 0.00155 0.00063 1.96210 A20 1.83579 0.00140 0.00148 -0.00194 -0.00051 1.83528 A21 1.89332 -0.00007 -0.00148 0.00168 0.00013 1.89345 A22 1.92933 -0.00083 0.00285 -0.00024 0.00259 1.93192 A23 1.91349 0.00165 -0.00202 0.00007 -0.00204 1.91145 A24 1.92911 -0.00033 0.00039 -0.00119 -0.00077 1.92834 A25 1.99712 0.01059 0.00078 0.00048 0.00120 1.99832 A26 1.94446 0.00285 0.00187 0.00286 0.00483 1.94930 A27 1.88638 -0.00244 -0.00158 0.00009 -0.00147 1.88491 A28 1.96180 -0.01320 -0.00149 0.00044 -0.00112 1.96068 A29 1.85169 -0.00051 -0.00029 -0.00193 -0.00217 1.84953 A30 1.80806 0.00206 0.00049 -0.00258 -0.00212 1.80594 A31 1.87327 -0.01671 0.00168 0.00297 0.00464 1.87791 A32 1.91842 0.00694 0.00051 0.00005 0.00056 1.91899 A33 1.96664 0.00069 0.00024 -0.00063 -0.00039 1.96625 A34 1.86771 0.00668 -0.00364 -0.00168 -0.00533 1.86238 A35 1.93624 0.00446 0.00058 -0.00088 -0.00031 1.93593 A36 1.89901 -0.00167 0.00046 0.00012 0.00057 1.89959 A37 2.09537 -0.01891 0.00308 0.00212 0.00520 2.10057 A38 1.86455 -0.00023 0.00776 -0.00405 0.00371 1.86826 A39 1.88894 0.00008 0.00027 -0.00007 0.00020 1.88914 A40 1.89755 -0.00012 -0.00115 0.00214 0.00099 1.89853 A41 2.01340 -0.00035 0.00702 -0.00062 0.00643 2.01982 A42 2.14704 -0.00680 -0.00810 -0.00225 -0.01036 2.13668 A43 1.84248 -0.00208 0.00639 0.00638 0.01277 1.85525 A44 1.99337 0.00019 0.00041 -0.00254 -0.00216 1.99122 A45 1.78239 0.00153 -0.00531 -0.00584 -0.01114 1.77125 A46 2.03100 -0.00216 -0.00137 -0.00056 -0.00194 2.02906 A47 1.81850 0.00188 0.00312 -0.00314 0.00003 1.81853 A48 1.97067 0.00108 -0.00312 0.00507 0.00190 1.97257 A49 1.95562 -0.00126 0.00670 0.00329 0.00999 1.96560 A50 1.92484 0.00007 -0.00175 0.00123 -0.00051 1.92433 A51 1.76156 0.00103 -0.00036 0.00196 0.00163 1.76319 A52 1.86391 -0.00242 0.00679 -0.00344 0.00336 1.86727 A53 1.99439 0.00098 -0.00074 -0.00030 -0.00104 1.99335 A54 1.78170 -0.00006 0.00130 -0.00144 -0.00014 1.78155 A55 1.99435 0.00203 -0.00390 0.00077 -0.00316 1.99119 A56 2.03628 -0.00147 -0.00232 0.00217 -0.00013 2.03615 A57 1.93235 -0.00023 -0.00122 -0.00048 -0.00170 1.93065 A58 1.94232 0.00124 0.00106 -0.00473 -0.00368 1.93864 D1 -3.08524 0.00005 0.01231 -0.00282 0.00946 -3.07577 D2 -0.91566 0.00061 0.01522 -0.00340 0.01188 -0.90378 D3 1.14001 0.00095 0.01311 -0.00265 0.01051 1.15051 D4 -1.03272 -0.00193 0.01249 -0.00626 0.00616 -1.02656 D5 1.13686 -0.00136 0.01541 -0.00684 0.00857 1.14543 D6 -3.09066 -0.00102 0.01330 -0.00608 0.00720 -3.08346 D7 1.10103 -0.00074 0.01574 -0.00425 0.01147 1.11250 D8 -3.01257 -0.00017 0.01865 -0.00483 0.01388 -2.99869 D9 -0.95691 0.00017 0.01655 -0.00407 0.01251 -0.94440 D10 -2.85729 0.00225 -0.01075 -0.01215 -0.02293 -2.88022 D11 1.32909 0.00062 -0.01374 -0.01075 -0.02450 1.30459 D12 -0.75957 0.00419 -0.01495 -0.00760 -0.02252 -0.78209 D13 1.07761 0.00251 -0.01690 -0.00373 -0.02058 1.05703 D14 -3.12616 0.01127 -0.02158 -0.00479 -0.02633 3.13070 D15 -1.04770 0.00371 -0.01994 -0.00838 -0.02828 -1.07598 D16 0.94052 0.00038 -0.00189 0.00640 0.00448 0.94500 D17 -1.12292 0.00092 -0.00386 0.00812 0.00423 -1.11870 D18 3.00424 0.00103 -0.00069 0.00587 0.00515 3.00938 D19 -1.24557 -0.00037 -0.00098 0.00571 0.00474 -1.24083 D20 2.97417 0.00017 -0.00295 0.00743 0.00449 2.97866 D21 0.81814 0.00028 0.00022 0.00517 0.00541 0.82355 D22 2.98492 -0.00062 -0.00437 0.00600 0.00166 2.98659 D23 0.92148 -0.00008 -0.00633 0.00772 0.00141 0.92289 D24 -1.23455 0.00003 -0.00317 0.00546 0.00233 -1.23222 D25 -1.26634 0.00060 -0.01062 -0.01558 -0.02625 -1.29259 D26 0.86702 -0.00085 -0.00835 -0.01582 -0.02425 0.84278 D27 2.94692 -0.00015 -0.00633 -0.01610 -0.02231 2.92461 D28 -0.86124 0.00236 -0.00188 -0.00151 -0.00343 -0.86467 D29 1.23892 0.00122 0.00192 -0.00217 -0.00026 1.23867 D30 -2.97983 0.00153 0.00242 -0.00375 -0.00136 -2.98118 D31 1.26635 0.00119 -0.00324 -0.00019 -0.00345 1.26290 D32 -2.91667 0.00004 0.00056 -0.00085 -0.00028 -2.91694 D33 -0.85223 0.00036 0.00107 -0.00243 -0.00138 -0.85361 D34 -2.92944 0.00107 -0.00441 0.00015 -0.00429 -2.93373 D35 -0.82928 -0.00008 -0.00060 -0.00051 -0.00111 -0.83039 D36 1.23516 0.00024 -0.00010 -0.00209 -0.00221 1.23294 D37 -1.09204 0.00028 -0.00058 0.00468 0.00416 -1.08787 D38 3.07796 -0.00041 -0.00267 0.00781 0.00509 3.08305 D39 1.03243 0.00028 -0.00216 0.00671 0.00455 1.03698 D40 -1.41611 0.00415 -0.00438 -0.00790 -0.01228 -1.42838 D41 0.83327 -0.00256 -0.00412 -0.00429 -0.00843 0.82485 D42 2.80861 0.00001 -0.00347 -0.00583 -0.00927 2.79933 D43 2.82187 0.00411 -0.00742 -0.00631 -0.01374 2.80814 D44 -1.21193 -0.00260 -0.00716 -0.00269 -0.00989 -1.22182 D45 0.76340 -0.00003 -0.00651 -0.00423 -0.01073 0.75267 D46 0.69091 0.00398 -0.00841 -0.00471 -0.01310 0.67780 D47 2.94028 -0.00274 -0.00815 -0.00109 -0.00925 2.93103 D48 -1.36757 -0.00016 -0.00750 -0.00263 -0.01010 -1.37767 D49 -3.05834 0.00094 -0.03675 0.01920 -0.01763 -3.07597 D50 -0.93709 -0.00089 -0.03560 0.01976 -0.01576 -0.95285 D51 1.18468 0.00041 -0.03604 0.01890 -0.01712 1.16755 D52 -3.00677 -0.00421 0.01437 0.01732 0.03174 -2.97503 D53 -0.98143 -0.00195 0.01122 0.01701 0.02829 -0.95314 D54 1.13976 0.00133 0.01233 0.01677 0.02915 1.16892 D55 1.03576 -0.00566 0.01245 0.01246 0.02486 1.06062 D56 3.06110 -0.00339 0.00931 0.01214 0.02141 3.08251 D57 -1.10089 -0.00011 0.01042 0.01191 0.02227 -1.07862 D58 -0.92866 -0.00143 0.01274 0.01640 0.02913 -0.89953 D59 1.09668 0.00084 0.00960 0.01608 0.02568 1.12236 D60 -3.06531 0.00412 0.01070 0.01585 0.02655 -3.03877 D61 -0.95379 -0.00053 0.01240 0.00843 0.02085 -0.93294 D62 1.31420 0.00524 0.01380 0.01196 0.02575 1.33995 D63 -2.97774 -0.00013 0.01308 0.00845 0.02153 -2.95621 D64 -1.98862 0.00823 0.07916 0.02593 0.10509 -1.88353 D65 2.23598 0.00525 0.07961 0.02521 0.10483 2.34081 D66 0.16680 0.00076 0.08095 0.02656 0.10751 0.27430 D67 2.87141 0.00142 0.00019 -0.00553 -0.00535 2.86606 D68 1.01579 0.00181 -0.00303 -0.00370 -0.00678 1.00901 D69 -1.26310 0.00508 -0.00525 -0.00346 -0.00865 -1.27176 D70 2.42818 -0.00472 -0.07427 -0.02728 -0.10152 2.32666 D71 0.17483 -0.00035 -0.07796 -0.02985 -0.10775 0.06708 D72 -1.95832 -0.00279 -0.07071 -0.03078 -0.10158 -2.05990 D73 -1.47915 0.00213 -0.05147 -0.02110 -0.07261 -1.55176 D74 0.75181 -0.00096 -0.04660 -0.01953 -0.06610 0.68572 D75 2.93344 0.00049 -0.04912 -0.01578 -0.06488 2.86855 D76 2.70625 0.00142 -0.00171 0.01272 0.01099 2.71724 D77 -1.66195 0.00030 0.00433 0.01659 0.02092 -1.64102 D78 0.55766 -0.00037 0.00284 0.01685 0.01971 0.57737 D79 1.60036 0.00200 0.01583 0.01310 0.02892 1.62928 D80 -2.76268 -0.00028 0.02332 0.00962 0.03294 -2.72974 D81 -0.54834 -0.00094 0.01899 0.01177 0.03077 -0.51758 D82 -1.54105 0.00096 0.07122 -0.00545 0.06572 -1.47534 D83 2.90090 0.00061 0.06891 -0.00599 0.06296 2.96386 D84 0.71397 -0.00103 0.07437 -0.00721 0.06719 0.78115 Item Value Threshold Converged? Maximum Force 0.018914 0.002500 NO RMS Force 0.003378 0.001667 NO Maximum Displacement 0.188267 0.010000 NO RMS Displacement 0.043855 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533312 0.000000 3 C 2.494797 1.549431 0.000000 4 C 2.888639 2.541430 1.538437 0.000000 5 C 2.410798 2.936052 2.562225 1.544560 0.000000 6 C 3.116670 3.870350 3.325855 2.588294 1.533010 7 O 1.415569 2.402236 3.744485 4.175597 3.600355 8 O 2.454915 1.406214 2.449626 3.068198 3.581356 9 O 2.958032 2.469386 1.425481 2.368437 3.014234 10 O 3.547680 2.959838 2.358269 1.429877 2.447628 11 O 1.419716 2.437760 2.879270 2.460094 1.427281 12 O 3.724223 4.838183 4.605659 3.805580 2.401080 13 P 3.960803 5.332284 5.438913 4.991833 3.582579 14 O 4.406013 5.889168 6.274562 5.732811 4.213650 15 O 3.425692 4.752069 5.009512 5.004296 3.844707 16 O 5.500803 6.795083 6.698247 6.163605 4.822200 17 P 2.640821 3.935987 5.126809 5.393590 4.448505 18 O 3.828646 4.787077 6.189056 6.641820 5.872696 19 O 3.109964 4.361906 5.352298 5.813956 4.907061 20 O 3.332445 4.755598 5.747425 5.610542 4.381914 21 H 1.096501 2.166604 2.753143 3.267224 2.705688 22 H 2.141421 1.097929 2.173223 3.481680 3.906964 23 H 3.441846 2.163661 1.098335 2.148285 3.483062 24 H 3.833773 3.479505 2.156109 1.099627 2.174799 25 H 3.278000 3.814767 3.465850 2.153587 1.097580 26 H 4.086053 4.598216 3.725205 2.800948 2.166241 27 H 2.916171 3.642099 3.150595 2.933585 2.196555 28 H 2.720630 1.931010 2.509864 2.616711 3.156880 29 H 3.315326 2.651577 1.959123 3.223819 3.888833 30 H 4.122113 3.795671 3.220084 1.969476 2.574524 31 H 3.869006 5.376494 5.987922 5.569122 4.106675 32 H 5.912227 7.229155 7.213274 6.845344 5.547624 33 H 4.314485 5.243505 6.663601 6.979167 6.177503 34 H 3.083422 4.427700 5.155397 5.472836 4.457261 6 7 8 9 10 6 C 0.000000 7 O 4.321811 0.000000 8 O 4.838660 2.795975 0.000000 9 O 3.077662 4.271432 3.696101 0.000000 10 O 3.804375 4.549128 2.785931 3.575635 0.000000 11 O 2.459781 2.274964 2.962362 3.488258 2.996158 12 O 1.441776 4.597600 5.696649 4.423184 4.802898 13 P 2.670832 4.475645 6.280026 5.103098 6.015604 14 O 3.774615 4.509359 6.570497 6.227947 6.476659 15 O 2.996109 3.884025 5.872156 4.483417 6.137567 16 O 3.613019 6.069762 7.802151 6.163427 7.258452 17 P 4.797152 1.625984 4.410871 5.386194 5.894526 18 O 6.351569 2.489717 4.984693 6.546701 6.961809 19 O 4.813776 2.578668 5.211475 5.194059 6.616777 20 O 4.696372 2.622863 5.107474 6.072843 6.030286 21 H 2.836587 2.060129 3.379510 2.644791 4.246089 22 H 4.612051 2.678383 2.016812 2.674786 3.959470 23 H 4.315037 4.544330 2.606840 2.093764 2.473340 24 H 2.694042 5.184123 4.079693 2.507517 2.086693 25 H 2.116763 4.259093 4.166047 4.039287 2.558811 26 H 1.094370 5.355482 5.520632 3.379521 3.997123 27 H 1.089765 4.139597 4.835592 2.513844 4.287492 28 H 4.576101 3.218843 0.973933 3.878832 1.998980 29 H 3.941098 4.455401 3.884996 0.969895 4.284976 30 H 3.898745 5.069762 3.578869 4.307561 0.970159 31 H 3.990554 3.720459 5.942222 6.096310 6.190110 32 H 4.318847 6.378352 8.301650 6.567488 7.991419 33 H 6.788957 2.935716 5.216218 7.170137 7.133831 34 H 4.096961 2.979172 5.429606 4.829662 6.425225 11 12 13 14 15 11 O 0.000000 12 O 2.857709 0.000000 13 P 3.476394 1.604409 0.000000 14 O 3.748477 2.545294 1.576357 0.000000 15 O 3.520138 2.607910 1.502917 2.615309 0.000000 16 O 4.988213 2.488932 1.609967 2.514261 2.596761 17 P 3.132539 4.615038 3.969480 3.674156 3.382303 18 O 4.490781 6.210898 5.509807 5.062168 4.836821 19 O 3.862157 4.674923 3.713005 3.854064 2.628518 20 O 3.157128 4.124749 3.473032 2.647397 3.470533 21 H 2.074809 3.453733 3.462379 4.212240 2.624481 22 H 3.359252 5.581185 5.864913 6.486654 5.026721 23 H 3.835146 5.631464 6.529214 7.346058 6.093975 24 H 3.387054 4.006340 5.331532 6.244444 5.419841 25 H 1.992928 2.520912 3.878160 4.238974 4.491649 26 H 3.392565 2.045365 3.428675 4.578263 3.878683 27 H 2.779567 2.094842 2.731002 4.050298 2.501184 28 H 2.733030 5.405275 6.187049 6.422218 6.009438 29 H 4.141602 5.217704 5.701900 6.826979 4.863894 30 H 3.261309 4.715501 6.050104 6.400802 6.403266 31 H 3.317559 3.006343 2.178921 1.015541 2.768799 32 H 5.593910 3.324108 2.149309 2.967262 2.655740 33 H 4.757933 6.561904 5.936638 5.264830 5.471354 34 H 3.634784 3.881088 2.828650 3.245782 1.634798 16 17 18 19 20 16 O 0.000000 17 P 5.471280 0.000000 18 O 6.948770 1.600000 0.000000 19 O 5.009655 1.581992 2.474219 0.000000 20 O 4.899317 1.496581 2.598894 2.620553 0.000000 21 H 4.898330 2.785577 4.077250 2.659253 3.562183 22 H 7.296960 4.117932 4.737271 4.291042 5.205795 23 H 7.762305 6.032461 6.950204 6.304390 6.706018 24 H 6.274745 6.318158 7.631909 6.582882 6.486514 25 H 4.994978 4.983894 6.388832 5.629071 4.610951 26 H 3.987110 5.890782 7.441431 5.869881 5.744519 27 H 3.671537 4.592399 6.100855 4.298967 4.781721 28 H 7.671270 4.748495 5.471951 5.661500 5.175185 29 H 6.764943 5.578033 6.575464 5.244452 6.463581 30 H 7.204335 6.271038 7.397157 7.073710 6.177544 31 H 3.422072 2.791115 4.123522 3.263260 1.639043 32 H 0.971730 5.625763 7.006211 4.930942 5.173066 33 H 7.379965 2.144178 0.971163 3.311006 2.655382 34 H 4.062874 2.159428 3.379232 1.007198 2.780121 21 22 23 24 25 21 H 0.000000 22 H 2.431930 0.000000 23 H 3.776015 2.556455 0.000000 24 H 3.998236 4.291772 2.531990 0.000000 25 H 3.692972 4.852964 4.243253 2.610726 0.000000 26 H 3.816112 5.345490 4.559638 2.466116 2.471321 27 H 2.291156 4.155035 4.173505 3.058148 3.052890 28 H 3.702635 2.812744 2.670222 3.633767 3.534860 29 H 2.924990 2.445669 2.340029 3.407232 4.939093 30 H 4.815766 4.841382 3.403697 2.384616 2.263151 31 H 3.832914 5.946516 7.034552 6.238351 4.194247 32 H 5.197357 7.608463 8.284921 6.978519 5.829049 33 H 4.731527 5.316245 7.390894 8.006979 6.550425 34 H 2.407405 4.479872 6.179917 6.123999 5.179820 26 27 28 29 30 26 H 0.000000 27 H 1.776348 0.000000 28 H 5.166866 4.786130 0.000000 29 H 4.290334 3.231141 4.273407 0.000000 30 H 3.974775 4.591292 2.692010 5.100146 0.000000 31 H 4.926655 4.213623 5.852369 6.634646 6.184506 32 H 4.739041 4.168637 8.267561 7.060613 8.011623 33 H 7.868286 6.675463 5.602332 7.268508 7.486901 34 H 5.113973 3.552249 5.771198 4.987721 6.823629 31 32 33 34 31 H 0.000000 32 H 3.795704 0.000000 33 H 4.270588 7.501706 0.000000 34 H 2.884896 3.986832 4.132488 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977596 0.772244 0.275081 2 6 0 2.469519 0.924031 0.594723 3 6 0 3.055384 -0.490151 0.834696 4 6 0 2.755468 -1.414742 -0.357767 5 6 0 1.267189 -1.381090 -0.769543 6 6 0 0.353205 -2.274787 0.076659 7 8 0 0.439768 2.044749 -0.033637 8 8 0 3.179888 1.623707 -0.396875 9 8 0 2.482535 -1.122417 1.976659 10 8 0 3.584465 -0.935843 -1.419825 11 8 0 0.777602 -0.044107 -0.869108 12 8 0 -0.937666 -2.309412 -0.564565 13 15 0 -2.218577 -1.555154 0.039164 14 8 0 -2.885328 -0.784046 -1.163224 15 8 0 -1.928692 -0.743665 1.270509 16 8 0 -3.214924 -2.788620 0.318180 17 15 0 -1.170036 2.272055 -0.059847 18 8 0 -1.254187 3.869295 -0.018086 19 8 0 -1.716311 1.874347 1.370577 20 8 0 -1.857934 1.654753 -1.236916 21 1 0 0.452379 0.352558 1.141294 22 1 0 2.556837 1.511705 1.518013 23 1 0 4.146115 -0.402128 0.929027 24 1 0 3.037378 -2.441359 -0.082512 25 1 0 1.191093 -1.758481 -1.797389 26 1 0 0.731713 -3.301615 0.077481 27 1 0 0.266736 -1.930809 1.107092 28 1 0 3.277766 1.021807 -1.156270 29 1 0 2.699469 -0.591143 2.758570 30 1 0 3.392438 -1.447992 -2.221098 31 1 0 -2.508009 0.150906 -1.284952 32 1 0 -3.853851 -2.554704 1.011949 33 1 0 -1.306971 4.232595 -0.917189 34 1 0 -1.877780 0.882178 1.433628 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3612061 0.2743643 0.1869647 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2353.0594952766 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.60572669 A.U. after 11 cycles Convg = 0.7342D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003283609 RMS 0.000689925 Step number 28 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 3.38D-01 DXMaxT set to 4.77D-01 Eigenvalues --- 0.00168 0.00575 0.00720 0.00885 0.01026 Eigenvalues --- 0.01212 0.01337 0.01882 0.02984 0.03581 Eigenvalues --- 0.03732 0.03973 0.04287 0.04525 0.04724 Eigenvalues --- 0.04958 0.05035 0.05135 0.05382 0.05589 Eigenvalues --- 0.05720 0.05833 0.06279 0.06519 0.06751 Eigenvalues --- 0.07017 0.07225 0.07382 0.07643 0.08957 Eigenvalues --- 0.10392 0.10561 0.11676 0.12095 0.13213 Eigenvalues --- 0.13746 0.14154 0.14832 0.15213 0.15495 Eigenvalues --- 0.15864 0.16009 0.16050 0.16082 0.16106 Eigenvalues --- 0.16193 0.16577 0.16649 0.17722 0.18211 Eigenvalues --- 0.19424 0.19811 0.20779 0.21429 0.21900 Eigenvalues --- 0.23358 0.24498 0.25830 0.26330 0.26864 Eigenvalues --- 0.27221 0.28199 0.31622 0.34110 0.34302 Eigenvalues --- 0.34346 0.34379 0.34408 0.34414 0.34806 Eigenvalues --- 0.38156 0.38739 0.40604 0.41307 0.41788 Eigenvalues --- 0.42462 0.51115 0.51422 0.51628 0.55779 Eigenvalues --- 0.56842 0.71399 0.75542 0.77151 0.77520 Eigenvalues --- 0.79282 0.84919 0.88977 0.96083 0.99427 Eigenvalues --- 1.00082 1.01213 1.02976 1.04064 1.09052 Eigenvalues --- 4.190091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.99091 -0.09968 -0.07943 0.07849 0.03631 DIIS coeff's: -0.27359 0.41541 -0.19120 0.01985 0.05702 DIIS coeff's: 0.14573 -0.11540 0.04222 0.43738 -1.15192 DIIS coeff's: 0.68791 Cosine: 0.039 > 0.000 Length: 1.626 GDIIS step was calculated using 16 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.02697394 RMS(Int)= 0.00031229 Iteration 2 RMS(Cart)= 0.00041916 RMS(Int)= 0.00005449 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00005449 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89754 0.00018 0.00063 -0.00004 0.00057 2.89811 R2 2.67504 -0.00189 -0.00199 -0.00049 -0.00247 2.67256 R3 2.68287 0.00105 0.00088 0.00122 0.00207 2.68495 R4 2.07209 0.00010 0.00028 0.00014 0.00043 2.07251 R5 2.92800 -0.00002 0.00105 -0.00037 0.00064 2.92864 R6 2.65736 -0.00040 0.00014 -0.00058 -0.00044 2.65692 R7 2.07479 -0.00009 -0.00042 0.00027 -0.00015 2.07463 R8 2.90722 -0.00021 0.00059 -0.00015 0.00047 2.90770 R9 2.69377 0.00027 0.00038 -0.00003 0.00035 2.69411 R10 2.07555 -0.00012 -0.00041 0.00019 -0.00022 2.07533 R11 2.91880 -0.00093 -0.00147 -0.00064 -0.00208 2.91671 R12 2.70208 0.00113 0.00100 0.00190 0.00290 2.70497 R13 2.07799 -0.00002 -0.00024 -0.00001 -0.00025 2.07775 R14 2.89697 -0.00017 -0.00081 0.00096 0.00015 2.89712 R15 2.69717 -0.00022 0.00084 0.00046 0.00133 2.69850 R16 2.07413 0.00018 -0.00002 0.00037 0.00035 2.07447 R17 2.72456 -0.00102 -0.00122 -0.00072 -0.00193 2.72263 R18 2.06806 -0.00016 0.00037 -0.00038 -0.00001 2.06805 R19 2.05936 0.00022 -0.00028 0.00021 -0.00007 2.05928 R20 3.07266 -0.00081 -0.00138 -0.00049 -0.00187 3.07079 R21 1.84047 0.00085 0.00082 0.00136 0.00218 1.84265 R22 1.83284 -0.00005 0.00008 -0.00015 -0.00006 1.83277 R23 1.83334 -0.00001 0.00012 0.00005 0.00018 1.83351 R24 3.03189 -0.00328 -0.00213 -0.00033 -0.00246 3.02943 R25 2.97888 -0.00090 0.00033 0.00084 0.00117 2.98005 R26 2.84010 -0.00063 -0.00222 -0.00049 -0.00271 2.83739 R27 3.04240 -0.00131 -0.00115 0.00157 0.00042 3.04281 R28 1.91909 -0.00310 -0.00572 -0.00093 -0.00665 1.91244 R29 1.83630 -0.00032 -0.00090 0.00065 -0.00026 1.83605 R30 3.02356 -0.00029 -0.00059 0.00192 0.00133 3.02489 R31 2.98953 -0.00065 0.00041 0.00127 0.00169 2.99122 R32 2.82813 -0.00044 -0.00226 0.00016 -0.00210 2.82603 R33 1.83523 -0.00020 -0.00105 0.00078 -0.00027 1.83496 R34 1.90333 -0.00058 -0.00237 -0.00076 -0.00313 1.90020 A1 1.90303 0.00127 0.00115 -0.00038 0.00070 1.90374 A2 1.94120 -0.00023 -0.00013 0.00057 0.00050 1.94171 A3 1.91694 -0.00064 -0.00233 0.00059 -0.00170 1.91524 A4 1.86253 -0.00072 0.00082 -0.00012 0.00072 1.86325 A5 1.91173 -0.00020 0.00021 -0.00003 0.00018 1.91191 A6 1.92741 0.00055 0.00033 -0.00066 -0.00032 1.92710 A7 1.88583 -0.00039 0.00208 -0.00048 0.00163 1.88746 A8 1.97554 0.00074 0.00256 -0.00073 0.00188 1.97742 A9 1.88144 -0.00011 -0.00109 0.00033 -0.00081 1.88064 A10 1.95232 -0.00031 -0.00257 -0.00007 -0.00292 1.94939 A11 1.90521 0.00026 0.00187 -0.00072 0.00101 1.90622 A12 1.86136 -0.00019 -0.00246 0.00169 -0.00077 1.86059 A13 1.93347 0.00048 0.00054 -0.00051 0.00014 1.93361 A14 1.95730 -0.00002 0.00049 0.00121 0.00170 1.95900 A15 1.89194 -0.00018 -0.00068 -0.00077 -0.00147 1.89047 A16 1.85047 -0.00055 0.00004 -0.00220 -0.00217 1.84830 A17 1.88424 -0.00005 -0.00017 0.00100 0.00079 1.88502 A18 1.94532 0.00032 -0.00028 0.00127 0.00102 1.94634 A19 1.96210 -0.00010 -0.00062 -0.00039 -0.00087 1.96123 A20 1.83528 0.00038 0.00105 0.00132 0.00237 1.83765 A21 1.89345 -0.00017 0.00030 -0.00004 0.00018 1.89363 A22 1.93192 -0.00036 -0.00286 0.00220 -0.00070 1.93122 A23 1.91145 0.00019 0.00223 -0.00129 0.00087 1.91232 A24 1.92834 0.00006 -0.00010 -0.00179 -0.00187 1.92648 A25 1.99832 0.00139 0.00164 -0.00143 0.00015 1.99847 A26 1.94930 0.00042 -0.00470 0.00030 -0.00428 1.94502 A27 1.88491 -0.00048 0.00102 0.00014 0.00117 1.88607 A28 1.96068 -0.00180 -0.00017 0.00030 0.00011 1.96079 A29 1.84953 -0.00002 0.00149 -0.00019 0.00137 1.85090 A30 1.80594 0.00040 0.00107 0.00112 0.00213 1.80807 A31 1.87791 -0.00196 -0.00268 0.00235 -0.00035 1.87756 A32 1.91899 0.00123 0.00111 -0.00021 0.00089 1.91988 A33 1.96625 -0.00025 0.00087 -0.00091 -0.00003 1.96622 A34 1.86238 0.00056 0.00283 -0.00190 0.00091 1.86329 A35 1.93593 0.00071 -0.00037 0.00091 0.00053 1.93645 A36 1.89959 -0.00023 -0.00156 -0.00030 -0.00185 1.89773 A37 2.10057 -0.00077 0.00136 -0.00001 0.00135 2.10192 A38 1.86826 -0.00084 -0.00115 -0.00490 -0.00605 1.86220 A39 1.88914 0.00009 -0.00029 0.00008 -0.00021 1.88893 A40 1.89853 -0.00010 -0.00227 0.00241 0.00013 1.89866 A41 2.01982 -0.00025 -0.00343 0.00050 -0.00275 2.01708 A42 2.13668 -0.00327 0.00852 -0.00072 0.00780 2.14448 A43 1.85525 -0.00018 -0.00285 0.00055 -0.00228 1.85296 A44 1.99122 -0.00054 0.00008 -0.00040 -0.00022 1.99100 A45 1.77125 0.00015 0.00406 -0.00474 -0.00056 1.77069 A46 2.02906 0.00005 -0.00041 0.00084 0.00041 2.02948 A47 1.81853 -0.00004 -0.00329 -0.00008 -0.00341 1.81512 A48 1.97257 0.00058 0.00229 0.00310 0.00544 1.97801 A49 1.96560 -0.00063 0.00406 -0.00401 0.00005 1.96565 A50 1.92433 -0.00010 0.00149 -0.00048 0.00101 1.92534 A51 1.76319 -0.00036 -0.00123 0.00018 -0.00098 1.76221 A52 1.86727 0.00019 0.00129 -0.00414 -0.00286 1.86442 A53 1.99335 0.00027 -0.00023 0.00004 -0.00023 1.99312 A54 1.78155 -0.00033 -0.00328 0.00089 -0.00234 1.77921 A55 1.99119 0.00039 0.00235 0.00080 0.00311 1.99430 A56 2.03615 -0.00023 0.00063 0.00190 0.00248 2.03862 A57 1.93065 -0.00011 0.00116 -0.00122 -0.00006 1.93059 A58 1.93864 0.00049 0.01019 -0.00671 0.00347 1.94212 D1 -3.07577 0.00017 0.00427 0.00045 0.00464 -3.07113 D2 -0.90378 -0.00000 0.00378 -0.00050 0.00338 -0.90040 D3 1.15051 0.00012 0.00162 0.00138 0.00301 1.15352 D4 -1.02656 -0.00007 0.00594 0.00041 0.00626 -1.02031 D5 1.14543 -0.00024 0.00545 -0.00054 0.00500 1.15043 D6 -3.08346 -0.00012 0.00329 0.00134 0.00462 -3.07884 D7 1.11250 0.00003 0.00474 0.00037 0.00502 1.11752 D8 -2.99869 -0.00014 0.00424 -0.00058 0.00376 -2.99493 D9 -0.94440 -0.00002 0.00209 0.00129 0.00339 -0.94101 D10 -2.88022 0.00072 0.00889 -0.00639 0.00250 -2.87772 D11 1.30459 0.00072 0.00790 -0.00680 0.00109 1.30569 D12 -0.78209 0.00059 0.00687 -0.00592 0.00096 -0.78114 D13 1.05703 0.00014 0.00619 -0.00295 0.00336 1.06040 D14 3.13070 0.00110 0.00802 -0.00316 0.00494 3.13563 D15 -1.07598 0.00073 0.00899 -0.00363 0.00540 -1.07057 D16 0.94500 0.00011 -0.00833 0.00245 -0.00592 0.93909 D17 -1.11870 0.00049 -0.00910 0.00478 -0.00439 -1.12308 D18 3.00938 0.00022 -0.00863 0.00290 -0.00578 3.00361 D19 -1.24083 -0.00034 -0.01131 0.00377 -0.00749 -1.24831 D20 2.97866 0.00004 -0.01209 0.00610 -0.00596 2.97270 D21 0.82355 -0.00023 -0.01161 0.00422 -0.00735 0.81621 D22 2.98659 -0.00009 -0.00766 0.00219 -0.00542 2.98117 D23 0.92289 0.00029 -0.00844 0.00452 -0.00389 0.91900 D24 -1.23222 0.00003 -0.00796 0.00264 -0.00528 -1.23750 D25 -1.29259 0.00012 -0.01514 -0.00071 -0.01586 -1.30845 D26 0.84278 -0.00008 -0.01247 -0.00193 -0.01454 0.82824 D27 2.92461 -0.00005 -0.01380 -0.00180 -0.01545 2.90916 D28 -0.86467 0.00017 -0.00093 -0.00312 -0.00406 -0.86874 D29 1.23867 -0.00008 -0.00408 0.00017 -0.00389 1.23477 D30 -2.98118 0.00011 -0.00349 -0.00123 -0.00473 -2.98591 D31 1.26290 0.00008 0.00007 -0.00333 -0.00327 1.25963 D32 -2.91694 -0.00017 -0.00308 -0.00003 -0.00310 -2.92004 D33 -0.85361 0.00002 -0.00249 -0.00143 -0.00393 -0.85754 D34 -2.93373 0.00014 -0.00031 -0.00250 -0.00283 -2.93656 D35 -0.83039 -0.00011 -0.00346 0.00079 -0.00266 -0.83305 D36 1.23294 0.00008 -0.00287 -0.00061 -0.00349 1.22945 D37 -1.08787 0.00011 0.00386 0.00282 0.00674 -1.08113 D38 3.08305 -0.00012 0.00288 0.00417 0.00699 3.09004 D39 1.03698 0.00010 0.00318 0.00361 0.00679 1.04377 D40 -1.42838 0.00069 0.01532 0.00137 0.01672 -1.41166 D41 0.82485 -0.00023 0.01230 0.00081 0.01313 0.83798 D42 2.79933 0.00020 0.01167 0.00238 0.01411 2.81344 D43 2.80814 0.00051 0.01624 -0.00148 0.01476 2.82290 D44 -1.22182 -0.00041 0.01322 -0.00204 0.01117 -1.21065 D45 0.75267 0.00002 0.01259 -0.00047 0.01215 0.76482 D46 0.67780 0.00054 0.01679 0.00018 0.01698 0.69479 D47 2.93103 -0.00038 0.01376 -0.00038 0.01339 2.94442 D48 -1.37767 0.00005 0.01314 0.00119 0.01437 -1.36330 D49 -3.07597 0.00027 0.01918 0.01404 0.03315 -3.04282 D50 -0.95285 0.00019 0.01752 0.01559 0.03317 -0.91969 D51 1.16755 0.00023 0.01829 0.01424 0.03254 1.20010 D52 -2.97503 -0.00030 -0.01369 0.01438 0.00075 -2.97428 D53 -0.95314 -0.00008 -0.01129 0.01332 0.00211 -0.95103 D54 1.16892 0.00033 -0.01187 0.01217 0.00035 1.16927 D55 1.06062 -0.00050 -0.00831 0.01495 0.00657 1.06719 D56 3.08251 -0.00027 -0.00591 0.01390 0.00793 3.09044 D57 -1.07862 0.00014 -0.00649 0.01275 0.00617 -1.07244 D58 -0.89953 -0.00010 -0.01038 0.01360 0.00322 -0.89631 D59 1.12236 0.00012 -0.00798 0.01254 0.00458 1.12694 D60 -3.03877 0.00054 -0.00857 0.01139 0.00282 -3.03594 D61 -0.93294 -0.00003 -0.01512 0.00236 -0.01268 -0.94562 D62 1.33995 0.00071 -0.01702 0.00091 -0.01611 1.32384 D63 -2.95621 0.00011 -0.01473 0.00144 -0.01326 -2.96947 D64 -1.88353 0.00177 -0.05728 0.01994 -0.03733 -1.92086 D65 2.34081 0.00104 -0.05864 0.01998 -0.03866 2.30214 D66 0.27430 0.00059 -0.05822 0.02097 -0.03727 0.23704 D67 2.86606 0.00044 -0.00317 -0.00140 -0.00462 2.86144 D68 1.00901 0.00087 0.00029 -0.00122 -0.00088 1.00812 D69 -1.27176 0.00081 -0.00132 -0.00029 -0.00161 -1.27336 D70 2.32666 -0.00090 0.05592 -0.02476 0.03110 2.35776 D71 0.06708 -0.00042 0.05865 -0.02602 0.03259 0.09967 D72 -2.05990 -0.00094 0.05286 -0.02647 0.02647 -2.03342 D73 -1.55176 0.00063 0.03460 -0.01477 0.01978 -1.53199 D74 0.68572 -0.00022 0.03206 -0.01420 0.01784 0.70355 D75 2.86855 0.00054 0.03211 -0.00971 0.02248 2.89104 D76 2.71724 0.00052 -0.00004 0.01374 0.01364 2.73088 D77 -1.64102 0.00037 -0.00271 0.01266 0.00994 -1.63108 D78 0.57737 0.00077 -0.00424 0.01563 0.01146 0.58883 D79 1.62928 0.00038 -0.01469 0.01184 -0.00285 1.62644 D80 -2.72974 0.00038 -0.01458 0.00776 -0.00683 -2.73658 D81 -0.51758 0.00009 -0.01481 0.01125 -0.00355 -0.52113 D82 -1.47534 -0.00098 -0.04702 -0.00892 -0.05601 -1.53135 D83 2.96386 -0.00052 -0.04508 -0.00818 -0.05320 2.91067 D84 0.78115 -0.00063 -0.04587 -0.01105 -0.05690 0.72425 Item Value Threshold Converged? Maximum Force 0.003284 0.002500 NO RMS Force 0.000690 0.001667 YES Maximum Displacement 0.105521 0.010000 NO RMS Displacement 0.026960 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533616 0.000000 3 C 2.496793 1.549768 0.000000 4 C 2.887855 2.542037 1.538688 0.000000 5 C 2.410241 2.937205 2.560774 1.543459 0.000000 6 C 3.106544 3.858364 3.314572 2.587558 1.533088 7 O 1.414260 2.402045 3.744999 4.172812 3.599909 8 O 2.456495 1.405980 2.447305 3.070156 3.589857 9 O 2.964721 2.471232 1.425664 2.366856 3.008742 10 O 3.542354 2.961150 2.361797 1.431410 2.447350 11 O 1.420812 2.439322 2.879077 2.456169 1.427986 12 O 3.716569 4.830187 4.596682 3.803469 2.400029 13 P 3.991309 5.356608 5.454579 5.010136 3.604517 14 O 4.461237 5.943517 6.314546 5.770272 4.251450 15 O 3.462807 4.782497 5.037170 5.033326 3.872702 16 O 5.523824 6.805390 6.692200 6.158736 4.825667 17 P 2.639848 3.935044 5.127928 5.391449 4.448188 18 O 3.826249 4.783467 6.187462 6.638578 5.873304 19 O 3.106177 4.356630 5.350949 5.810288 4.902143 20 O 3.331750 4.755392 5.748668 5.608735 4.383911 21 H 1.096726 2.165798 2.756558 3.267854 2.701974 22 H 2.141024 1.097849 2.174206 3.482280 3.905380 23 H 3.442290 2.162771 1.098219 2.149006 3.482249 24 H 3.836197 3.480369 2.156365 1.099495 2.174373 25 H 3.280611 3.822455 3.467511 2.153629 1.097764 26 H 4.075937 4.584985 3.710149 2.800399 2.166955 27 H 2.899726 3.620784 3.135728 2.933170 2.196573 28 H 2.725874 1.927518 2.495986 2.609764 3.167136 29 H 3.318060 2.650577 1.959120 3.222760 3.881767 30 H 4.097174 3.785020 3.221945 1.970988 2.560743 31 H 3.935549 5.445707 6.041302 5.613961 4.146091 32 H 5.948757 7.252518 7.219830 6.851076 5.560111 33 H 4.311673 5.238882 6.660718 6.975371 6.180159 34 H 3.121482 4.469039 5.203280 5.511807 4.485192 6 7 8 9 10 6 C 0.000000 7 O 4.313032 0.000000 8 O 4.836249 2.796700 0.000000 9 O 3.057885 4.277830 3.695156 0.000000 10 O 3.807042 4.539916 2.787978 3.577873 0.000000 11 O 2.460516 2.275404 2.968122 3.490938 2.985334 12 O 1.440753 4.592615 5.700395 4.405945 4.803858 13 P 2.674467 4.514457 6.317946 5.105879 6.038421 14 O 3.785524 4.579191 6.644626 6.250737 6.521955 15 O 3.004614 3.922950 5.910163 4.504206 6.167313 16 O 3.602115 6.109886 7.826709 6.142739 7.260087 17 P 4.791451 1.624992 4.411109 5.394240 5.884318 18 O 6.344920 2.488482 4.981639 6.551862 6.950989 19 O 4.799679 2.575850 5.207177 5.199982 6.607224 20 O 4.700069 2.620907 5.110007 6.080303 6.018448 21 H 2.819436 2.059296 3.379710 2.654094 4.243514 22 H 4.593200 2.679280 2.015990 2.676335 3.963154 23 H 4.305902 4.542793 2.599580 2.094544 2.478913 24 H 2.699810 5.184083 4.079189 2.507187 2.086608 25 H 2.118010 4.263237 4.185587 4.032736 2.563559 26 H 1.094365 5.347001 5.518609 3.349140 4.005300 27 H 1.089726 4.123180 4.821512 2.494196 4.287149 28 H 4.578404 3.227582 0.975087 3.868200 1.988702 29 H 3.916523 4.458687 3.881225 0.969862 4.288852 30 H 3.898105 5.036432 3.569241 4.309657 0.970252 31 H 3.999557 3.804008 6.030667 6.134118 6.241373 32 H 4.315148 6.433033 8.337995 6.560484 8.002670 33 H 6.787294 2.933013 5.211900 7.174243 7.120886 34 H 4.113353 3.004897 5.467015 4.886034 6.455992 11 12 13 14 15 11 O 0.000000 12 O 2.861024 0.000000 13 P 3.517863 1.603105 0.000000 14 O 3.812044 2.542560 1.576975 0.000000 15 O 3.563182 2.605431 1.501483 2.614968 0.000000 16 O 5.018675 2.487526 1.610188 2.511578 2.600423 17 P 3.133931 4.612054 4.012472 3.743079 3.420855 18 O 4.492793 6.209679 5.552684 5.135999 4.869526 19 O 3.861606 4.660494 3.734049 3.887394 2.649649 20 O 3.159023 4.133259 3.531135 2.737468 3.514301 21 H 2.075712 3.436527 3.478098 4.245615 2.653088 22 H 3.360165 5.565936 5.880447 6.533449 5.048217 23 H 3.833194 5.623934 6.544689 7.387715 6.120965 24 H 3.385778 4.007606 5.346011 6.272908 5.449156 25 H 1.995286 2.519923 3.896692 4.273866 4.514043 26 H 3.393933 2.045154 3.419560 4.578108 3.876102 27 H 2.777550 2.094286 2.734438 4.059015 2.510178 28 H 2.743756 5.417302 6.233603 6.506986 6.054502 29 H 4.141597 5.194836 5.697864 6.845303 4.875711 30 H 3.226625 4.706658 6.056198 6.421283 6.415514 31 H 3.385027 2.992082 2.176894 1.012021 2.773029 32 H 5.634715 3.325339 2.150105 2.960339 2.665385 33 H 4.760429 6.568124 5.989188 5.352640 5.509823 34 H 3.664812 3.877327 2.837802 3.239623 1.660585 16 17 18 19 20 16 O 0.000000 17 P 5.529565 0.000000 18 O 7.011641 1.600703 0.000000 19 O 5.052807 1.582884 2.473113 0.000000 20 O 4.977372 1.495471 2.601189 2.622382 0.000000 21 H 4.909648 2.785080 4.074522 2.655032 3.562082 22 H 7.300119 4.116554 4.732810 4.283503 5.204708 23 H 7.753964 6.031540 6.945848 6.302026 6.704865 24 H 6.261693 6.320172 7.631977 6.584791 6.488885 25 H 4.994105 4.985354 6.394341 5.623972 4.613371 26 H 3.954324 5.885231 7.434840 5.853956 5.749671 27 H 3.666854 4.581686 6.085894 4.281278 4.782411 28 H 7.701696 4.758910 5.481001 5.665509 5.189394 29 H 6.739223 5.582119 6.576337 5.245528 6.466952 30 H 7.193326 6.234008 7.359826 7.041247 6.136294 31 H 3.419229 2.867888 4.204029 3.297792 1.734510 32 H 0.971595 5.700028 7.085674 4.993430 5.263243 33 H 7.454190 2.144675 0.971020 3.311314 2.659809 34 H 4.089914 2.161409 3.373585 1.005542 2.767960 21 22 23 24 25 21 H 0.000000 22 H 2.428827 0.000000 23 H 3.778999 2.558361 0.000000 24 H 4.003816 4.292842 2.531456 0.000000 25 H 3.689454 4.857784 4.246413 2.605564 0.000000 26 H 3.797938 5.323879 4.547311 2.470406 2.475221 27 H 2.268433 4.125095 4.160500 3.069581 3.053742 28 H 3.705281 2.809076 2.646699 3.622031 3.558969 29 H 2.928986 2.444401 2.343158 3.408273 4.932449 30 H 4.796254 4.834359 3.414325 2.396475 2.251247 31 H 3.876035 6.010856 7.090736 6.273878 4.227384 32 H 5.223538 7.625495 8.288947 6.975988 5.835034 33 H 4.729062 5.310785 7.384225 8.006111 6.559371 34 H 2.451829 4.520176 6.228051 6.169373 5.198005 26 27 28 29 30 26 H 0.000000 27 H 1.775135 0.000000 28 H 5.168649 4.776966 0.000000 29 H 4.256168 3.202592 4.260645 0.000000 30 H 3.990208 4.588725 2.674590 5.103522 0.000000 31 H 4.927470 4.222238 5.949819 6.670328 6.204232 32 H 4.711828 4.172554 8.308673 7.048489 8.008226 33 H 7.867730 6.664839 5.611833 7.268170 7.446275 34 H 5.127835 3.574670 5.813619 5.040420 6.828389 31 32 33 34 31 H 0.000000 32 H 3.794567 0.000000 33 H 4.362775 7.591357 0.000000 34 H 2.874311 4.027266 4.125390 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.997819 0.755305 0.274679 2 6 0 2.490289 0.865934 0.609746 3 6 0 3.041513 -0.564762 0.835671 4 6 0 2.724058 -1.468734 -0.368330 5 6 0 1.238144 -1.398605 -0.779919 6 6 0 0.301421 -2.265230 0.069712 7 8 0 0.495164 2.042365 -0.026891 8 8 0 3.229074 1.559600 -0.364834 9 8 0 2.449390 -1.198819 1.966988 10 8 0 3.563915 -0.996347 -1.426832 11 8 0 0.787038 -0.047342 -0.878594 12 8 0 -0.988545 -2.269667 -0.571955 13 15 0 -2.268820 -1.526362 0.043137 14 8 0 -2.947999 -0.757896 -1.154789 15 8 0 -1.974484 -0.715114 1.271833 16 8 0 -3.256736 -2.767386 0.319882 17 15 0 -1.106779 2.312691 -0.062983 18 8 0 -1.147245 3.911690 -0.001211 19 8 0 -1.670611 1.915516 1.361752 20 8 0 -1.800849 1.725774 -1.250513 21 1 0 0.455213 0.341404 1.133209 22 1 0 2.582645 1.440027 1.540959 23 1 0 4.133478 -0.502262 0.934627 24 1 0 2.984930 -2.504017 -0.105605 25 1 0 1.151389 -1.775281 -1.807379 26 1 0 0.653840 -3.301273 0.076901 27 1 0 0.223582 -1.914908 1.098652 28 1 0 3.329407 0.955007 -1.123250 29 1 0 2.669777 -0.679337 2.755784 30 1 0 3.340062 -1.474995 -2.240573 31 1 0 -2.566026 0.169637 -1.288827 32 1 0 -3.901211 -2.538128 1.009874 33 1 0 -1.179952 4.287670 -0.895889 34 1 0 -1.907510 0.939073 1.401153 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3581514 0.2735282 0.1857720 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2348.3362823089 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.60528028 A.U. after 11 cycles Convg = 0.6216D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.022450815 RMS 0.003850151 Step number 29 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-9.49D-01 RLast= 1.60D-01 DXMaxT set to 2.39D-01 Eigenvalues --- 0.00165 0.00568 0.00708 0.00879 0.01028 Eigenvalues --- 0.01215 0.01337 0.01906 0.02973 0.03507 Eigenvalues --- 0.03614 0.03828 0.04254 0.04540 0.04724 Eigenvalues --- 0.04945 0.05007 0.05121 0.05387 0.05601 Eigenvalues --- 0.05736 0.05841 0.06282 0.06527 0.06753 Eigenvalues --- 0.07011 0.07237 0.07380 0.07697 0.08969 Eigenvalues --- 0.10390 0.10626 0.11676 0.12087 0.13302 Eigenvalues --- 0.13746 0.14226 0.14931 0.15207 0.15481 Eigenvalues --- 0.15908 0.16008 0.16061 0.16083 0.16096 Eigenvalues --- 0.16230 0.16553 0.16590 0.17689 0.18227 Eigenvalues --- 0.19424 0.19823 0.20665 0.21445 0.21846 Eigenvalues --- 0.23201 0.24563 0.25826 0.26327 0.26787 Eigenvalues --- 0.27241 0.28274 0.32180 0.34106 0.34303 Eigenvalues --- 0.34347 0.34376 0.34407 0.34416 0.34807 Eigenvalues --- 0.38237 0.40353 0.40899 0.41325 0.41659 Eigenvalues --- 0.42470 0.51118 0.51425 0.51631 0.55929 Eigenvalues --- 0.56662 0.70735 0.73836 0.77150 0.78035 Eigenvalues --- 0.80439 0.85169 0.90917 0.95911 0.99394 Eigenvalues --- 1.00079 1.01175 1.02790 1.05772 1.08384 Eigenvalues --- 4.203721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: -0.531 < 0.000 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 2.82344 0.37862 -3.17774 -0.35626 0.06918 DIIS coeff's: 1.63836 -0.30170 -0.41423 0.18929 0.02636 DIIS coeff's: -0.04178 0.16768 -0.09581 0.29825 0.00976 DIIS coeff's: -1.01601 0.80259 Cosine: 0.087 > 0.000 Length: 0.806 GDIIS step was calculated using 17 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.01870495 RMS(Int)= 0.00031051 Iteration 2 RMS(Cart)= 0.00068749 RMS(Int)= 0.00004618 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00004618 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89811 0.00102 0.00090 -0.00000 0.00094 2.89905 R2 2.67256 -0.00523 -0.00229 -0.00054 -0.00283 2.66973 R3 2.68495 -0.00226 0.00154 0.00106 0.00261 2.68756 R4 2.07251 0.00010 0.00032 -0.00031 0.00001 2.07253 R5 2.92864 0.00152 -0.00040 -0.00067 -0.00106 2.92758 R6 2.65692 0.00026 0.00052 -0.00097 -0.00045 2.65647 R7 2.07463 0.00005 0.00030 0.00009 0.00039 2.07502 R8 2.90770 0.00044 -0.00084 -0.00094 -0.00180 2.90590 R9 2.69411 0.00006 -0.00030 0.00065 0.00035 2.69447 R10 2.07533 -0.00001 -0.00030 0.00037 0.00007 2.07540 R11 2.91671 -0.00156 -0.00251 -0.00006 -0.00261 2.91410 R12 2.70497 0.00027 0.00324 -0.00078 0.00246 2.70743 R13 2.07775 0.00005 -0.00033 0.00001 -0.00032 2.07742 R14 2.89712 -0.00391 -0.00127 0.00161 0.00035 2.89747 R15 2.69850 -0.00615 0.00021 0.00010 0.00029 2.69880 R16 2.07447 0.00010 0.00038 0.00027 0.00065 2.07512 R17 2.72263 -0.00137 -0.00280 0.00237 -0.00043 2.72220 R18 2.06805 -0.00008 0.00005 -0.00027 -0.00022 2.06783 R19 2.05928 0.00011 -0.00008 0.00005 -0.00003 2.05925 R20 3.07079 0.00055 -0.00417 0.00039 -0.00378 3.06701 R21 1.84265 0.00012 0.00236 -0.00079 0.00157 1.84421 R22 1.83277 -0.00000 -0.00002 0.00008 0.00007 1.83284 R23 1.83351 -0.00011 0.00006 -0.00001 0.00005 1.83356 R24 3.02943 -0.00286 0.00012 0.00091 0.00103 3.03046 R25 2.98005 0.00216 0.00086 0.00172 0.00258 2.98263 R26 2.83739 -0.00024 -0.00206 -0.00005 -0.00211 2.83528 R27 3.04281 -0.00168 0.00101 0.00014 0.00115 3.04397 R28 1.91244 -0.00411 -0.00600 -0.00102 -0.00703 1.90541 R29 1.83605 -0.00009 -0.00015 0.00012 -0.00003 1.83602 R30 3.02489 -0.00013 0.00118 0.00064 0.00182 3.02671 R31 2.99122 0.00038 0.00242 0.00060 0.00302 2.99424 R32 2.82603 0.00102 -0.00193 -0.00039 -0.00232 2.82371 R33 1.83496 -0.00016 -0.00011 0.00020 0.00010 1.83506 R34 1.90020 -0.00104 -0.00384 -0.00008 -0.00392 1.89628 A1 1.90374 0.01275 0.00005 0.00099 0.00098 1.90472 A2 1.94171 -0.00061 0.00232 0.00078 0.00322 1.94493 A3 1.91524 -0.00227 -0.00294 0.00233 -0.00055 1.91468 A4 1.86325 -0.00814 -0.00316 -0.00103 -0.00427 1.85898 A5 1.91191 -0.00439 0.00245 0.00009 0.00256 1.91446 A6 1.92710 0.00265 0.00119 -0.00322 -0.00194 1.92516 A7 1.88746 -0.00280 0.00052 0.00020 0.00085 1.88831 A8 1.97742 0.00147 0.00052 0.00118 0.00169 1.97911 A9 1.88064 0.00031 -0.00172 -0.00031 -0.00213 1.87851 A10 1.94939 0.00132 0.00006 -0.00137 -0.00141 1.94798 A11 1.90622 0.00020 0.00019 -0.00005 -0.00000 1.90622 A12 1.86059 -0.00048 0.00053 0.00036 0.00089 1.86149 A13 1.93361 0.00137 -0.00027 -0.00111 -0.00128 1.93233 A14 1.95900 -0.00159 0.00183 -0.00099 0.00079 1.95980 A15 1.89047 0.00076 0.00010 -0.00026 -0.00017 1.89029 A16 1.84830 -0.00017 -0.00187 0.00011 -0.00179 1.84651 A17 1.88502 -0.00067 0.00029 0.00088 0.00116 1.88618 A18 1.94634 0.00032 -0.00017 0.00144 0.00128 1.94761 A19 1.96123 -0.00180 -0.00057 0.00083 0.00027 1.96151 A20 1.83765 0.00094 0.00006 0.00091 0.00098 1.83863 A21 1.89363 0.00012 0.00225 -0.00203 0.00022 1.89385 A22 1.93122 -0.00076 0.00097 -0.00120 -0.00022 1.93100 A23 1.91232 0.00165 -0.00048 0.00049 0.00003 1.91235 A24 1.92648 -0.00019 -0.00230 0.00102 -0.00128 1.92519 A25 1.99847 0.01196 0.00318 -0.00093 0.00225 2.00072 A26 1.94502 0.00303 0.00245 -0.00058 0.00190 1.94691 A27 1.88607 -0.00259 -0.00246 0.00045 -0.00201 1.88407 A28 1.96079 -0.01445 -0.00192 0.00211 0.00023 1.96102 A29 1.85090 -0.00094 -0.00256 -0.00001 -0.00256 1.84834 A30 1.80807 0.00222 0.00056 -0.00110 -0.00053 1.80754 A31 1.87756 -0.01873 0.00491 0.00091 0.00582 1.88339 A32 1.91988 0.00737 0.00040 0.00008 0.00050 1.92037 A33 1.96622 0.00114 -0.00204 -0.00021 -0.00225 1.96397 A34 1.86329 0.00763 -0.00125 -0.00134 -0.00259 1.86069 A35 1.93645 0.00486 -0.00050 0.00088 0.00036 1.93682 A36 1.89773 -0.00181 -0.00147 -0.00037 -0.00183 1.89590 A37 2.10192 -0.02245 0.00045 -0.00136 -0.00091 2.10102 A38 1.86220 0.00036 -0.00172 -0.00179 -0.00350 1.85870 A39 1.88893 0.00010 0.00038 0.00089 0.00127 1.89021 A40 1.89866 -0.00017 -0.00002 -0.00235 -0.00238 1.89629 A41 2.01708 0.00007 0.00326 0.00033 0.00373 2.02081 A42 2.14448 -0.00833 -0.01918 0.00049 -0.01868 2.12580 A43 1.85296 -0.00262 0.00742 0.00209 0.00953 1.86250 A44 1.99100 0.00078 0.00159 -0.00035 0.00139 1.99239 A45 1.77069 0.00179 -0.00766 -0.00321 -0.01068 1.76002 A46 2.02948 -0.00258 -0.00458 0.00057 -0.00404 2.02543 A47 1.81512 0.00244 -0.00665 0.00171 -0.00495 1.81016 A48 1.97801 0.00073 0.00849 -0.00100 0.00762 1.98563 A49 1.96565 -0.00180 0.00221 0.00087 0.00308 1.96873 A50 1.92534 0.00006 0.00148 0.00095 0.00242 1.92777 A51 1.76221 0.00122 -0.00046 0.00077 0.00039 1.76259 A52 1.86442 -0.00317 -0.00079 -0.00304 -0.00386 1.86056 A53 1.99312 0.00149 0.00045 0.00042 0.00084 1.99396 A54 1.77921 0.00031 -0.00123 0.00092 -0.00022 1.77899 A55 1.99430 0.00211 0.00271 -0.00157 0.00115 1.99545 A56 2.03862 -0.00185 -0.00089 0.00226 0.00130 2.03992 A57 1.93059 -0.00026 -0.00069 -0.00068 -0.00138 1.92922 A58 1.94212 0.00110 0.00266 -0.00417 -0.00152 1.94060 D1 -3.07113 0.00020 0.00894 0.00100 0.00989 -3.06124 D2 -0.90040 0.00083 0.00966 0.00019 0.00988 -0.89052 D3 1.15352 0.00130 0.00950 0.00112 0.01059 1.16411 D4 -1.02031 -0.00225 0.00638 0.00081 0.00716 -1.01314 D5 1.15043 -0.00162 0.00711 -0.00000 0.00716 1.15758 D6 -3.07884 -0.00115 0.00695 0.00093 0.00786 -3.07098 D7 1.11752 -0.00088 0.00768 -0.00114 0.00649 1.12402 D8 -2.99493 -0.00024 0.00840 -0.00195 0.00648 -2.98844 D9 -0.94101 0.00022 0.00824 -0.00101 0.00719 -0.93382 D10 -2.87772 0.00268 -0.00861 -0.00597 -0.01455 -2.89227 D11 1.30569 0.00108 -0.00960 -0.00685 -0.01647 1.28922 D12 -0.78114 0.00504 -0.01061 -0.00246 -0.01307 -0.79421 D13 1.06040 0.00273 -0.01263 -0.00254 -0.01508 1.04532 D14 3.13563 0.01285 -0.01321 -0.00153 -0.01471 3.12092 D15 -1.07057 0.00421 -0.01141 -0.00381 -0.01523 -1.08581 D16 0.93909 0.00070 0.00219 0.00107 0.00324 0.94233 D17 -1.12308 0.00103 0.00355 0.00231 0.00584 -1.11725 D18 3.00361 0.00115 0.00248 0.00134 0.00381 3.00741 D19 -1.24831 -0.00007 0.00106 0.00036 0.00143 -1.24688 D20 2.97270 0.00026 0.00242 0.00161 0.00403 2.97673 D21 0.81621 0.00038 0.00135 0.00063 0.00200 0.81820 D22 2.98117 -0.00039 0.00039 0.00078 0.00118 2.98235 D23 0.91900 -0.00007 0.00174 0.00202 0.00378 0.92277 D24 -1.23750 0.00005 0.00067 0.00105 0.00175 -1.23575 D25 -1.30845 0.00101 -0.03989 0.00533 -0.03454 -1.34299 D26 0.82824 -0.00058 -0.03861 0.00542 -0.03323 0.79500 D27 2.90916 0.00011 -0.03830 0.00481 -0.03347 2.87569 D28 -0.86874 0.00258 -0.00462 -0.00251 -0.00714 -0.87588 D29 1.23477 0.00125 -0.00370 -0.00293 -0.00663 1.22814 D30 -2.98591 0.00157 -0.00525 -0.00226 -0.00751 -2.99342 D31 1.25963 0.00133 -0.00375 -0.00428 -0.00803 1.25160 D32 -2.92004 -0.00000 -0.00283 -0.00470 -0.00752 -2.92756 D33 -0.85754 0.00032 -0.00438 -0.00403 -0.00839 -0.86593 D34 -2.93656 0.00127 -0.00480 -0.00209 -0.00690 -2.94346 D35 -0.83305 -0.00006 -0.00388 -0.00251 -0.00639 -0.83944 D36 1.22945 0.00026 -0.00544 -0.00184 -0.00727 1.22219 D37 -1.08113 0.00021 0.01234 -0.00192 0.01045 -1.07069 D38 3.09004 -0.00045 0.01279 -0.00005 0.01271 3.10275 D39 1.04377 0.00029 0.01364 -0.00193 0.01172 1.05549 D40 -1.41166 0.00400 -0.00303 -0.00035 -0.00335 -1.41501 D41 0.83798 -0.00311 -0.00065 0.00128 0.00066 0.83864 D42 2.81344 -0.00034 -0.00008 -0.00008 -0.00013 2.81331 D43 2.82290 0.00447 -0.00339 -0.00122 -0.00461 2.81829 D44 -1.21065 -0.00264 -0.00101 0.00041 -0.00060 -1.21124 D45 0.76482 0.00013 -0.00044 -0.00095 -0.00138 0.76343 D46 0.69479 0.00411 -0.00084 -0.00204 -0.00288 0.69191 D47 2.94442 -0.00300 0.00154 -0.00041 0.00113 2.94556 D48 -1.36330 -0.00023 0.00211 -0.00177 0.00035 -1.36295 D49 -3.04282 0.00105 0.04010 0.00308 0.04318 -2.99964 D50 -0.91969 -0.00096 0.04002 0.00396 0.04398 -0.87570 D51 1.20010 0.00048 0.03855 0.00446 0.04302 1.24311 D52 -2.97428 -0.00477 0.02010 0.00605 0.02616 -2.94812 D53 -0.95103 -0.00227 0.02160 0.00501 0.02661 -0.92443 D54 1.16927 0.00144 0.01864 0.00445 0.02308 1.19235 D55 1.06719 -0.00653 0.01550 0.00577 0.02127 1.08846 D56 3.09044 -0.00403 0.01700 0.00473 0.02172 3.11215 D57 -1.07244 -0.00032 0.01405 0.00417 0.01819 -1.05425 D58 -0.89631 -0.00166 0.01715 0.00606 0.02323 -0.87307 D59 1.12694 0.00084 0.01864 0.00502 0.02368 1.15061 D60 -3.03594 0.00455 0.01569 0.00445 0.02015 -3.01579 D61 -0.94562 -0.00032 0.00890 0.00196 0.01090 -0.93472 D62 1.32384 0.00642 0.01386 0.00199 0.01586 1.33970 D63 -2.96947 0.00008 0.01034 0.00231 0.01268 -2.95680 D64 -1.92086 0.00848 0.02319 0.01222 0.03541 -1.88545 D65 2.30214 0.00547 0.02084 0.01236 0.03321 2.33536 D66 0.23704 0.00043 0.02364 0.01313 0.03676 0.27380 D67 2.86144 0.00206 -0.00848 0.00182 -0.00673 2.85471 D68 1.00812 0.00220 -0.00706 0.00142 -0.00552 1.00261 D69 -1.27336 0.00622 -0.00521 0.00064 -0.00463 -1.27800 D70 2.35776 -0.00568 -0.01678 -0.01307 -0.02983 2.32793 D71 0.09967 -0.00071 -0.01791 -0.01527 -0.03335 0.06631 D72 -2.03342 -0.00317 -0.02471 -0.01177 -0.03632 -2.06974 D73 -1.53199 0.00241 -0.01957 -0.00640 -0.02601 -1.55800 D74 0.70355 -0.00073 -0.01430 -0.00466 -0.01904 0.68452 D75 2.89104 0.00043 -0.01156 -0.00424 -0.01569 2.87535 D76 2.73088 0.00184 0.02975 0.01178 0.04149 2.77237 D77 -1.63108 0.00039 0.03319 0.01346 0.04665 -1.58443 D78 0.58883 -0.00063 0.02796 0.01478 0.04278 0.63161 D79 1.62644 0.00246 0.01152 0.00933 0.02084 1.64728 D80 -2.73658 -0.00045 0.01019 0.00660 0.01679 -2.71979 D81 -0.52113 -0.00127 0.00981 0.00914 0.01896 -0.50217 D82 -1.53135 0.00133 -0.03855 -0.00616 -0.04474 -1.57609 D83 2.91067 0.00085 -0.03753 -0.00642 -0.04392 2.86675 D84 0.72425 -0.00094 -0.03951 -0.00651 -0.04602 0.67823 Item Value Threshold Converged? Maximum Force 0.022451 0.002500 NO RMS Force 0.003850 0.001667 NO Maximum Displacement 0.114616 0.010000 NO RMS Displacement 0.018856 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534113 0.000000 3 C 2.497510 1.549209 0.000000 4 C 2.888538 2.539674 1.537734 0.000000 5 C 2.414374 2.937984 2.559065 1.542075 0.000000 6 C 3.120231 3.866580 3.317273 2.588417 1.533273 7 O 1.412762 2.402100 3.744088 4.167218 3.598464 8 O 2.458087 1.405743 2.445477 3.065431 3.591333 9 O 2.962966 2.471568 1.425850 2.364624 3.000633 10 O 3.538978 2.956158 2.362915 1.432710 2.447054 11 O 1.422195 2.443544 2.880213 2.456714 1.428142 12 O 3.754662 4.856874 4.608354 3.804475 2.405099 13 P 3.992008 5.354691 5.446206 4.991184 3.580291 14 O 4.459001 5.937506 6.302263 5.746403 4.226152 15 O 3.442246 4.766473 5.018049 5.003994 3.834828 16 O 5.529082 6.810626 6.695212 6.154120 4.814834 17 P 2.636127 3.934709 5.126633 5.381674 4.439646 18 O 3.823320 4.784703 6.187941 6.631702 5.868819 19 O 3.095887 4.356739 5.350626 5.800508 4.887388 20 O 3.330452 4.751239 5.742827 5.593931 4.373439 21 H 1.096733 2.165836 2.760331 3.275251 2.711822 22 H 2.140015 1.098054 2.173864 3.480477 3.905657 23 H 3.443094 2.162179 1.098256 2.149067 3.481667 24 H 3.839366 3.478839 2.155565 1.099325 2.173054 25 H 3.282801 3.821188 3.465078 2.151167 1.098106 26 H 4.081408 4.579405 3.696195 2.791491 2.167391 27 H 2.907263 3.631805 3.148096 2.943077 2.195144 28 H 2.741567 1.925516 2.477994 2.593595 3.173591 29 H 3.308028 2.647603 1.960164 3.221587 3.871313 30 H 4.067729 3.763112 3.219553 1.970569 2.540953 31 H 3.936607 5.443826 6.033203 5.594667 4.126495 32 H 5.958455 7.269475 7.241822 6.861846 5.557632 33 H 4.318638 5.249890 6.669454 6.976069 6.183284 34 H 3.141837 4.502910 5.239437 5.532474 4.492311 6 7 8 9 10 6 C 0.000000 7 O 4.325137 0.000000 8 O 4.843103 2.794514 0.000000 9 O 3.053850 4.278889 3.694682 0.000000 10 O 3.807776 4.525914 2.778285 3.578996 0.000000 11 O 2.460984 2.271697 2.977944 3.483301 2.986977 12 O 1.440525 4.634652 5.725077 4.410462 4.802964 13 P 2.661085 4.521032 6.311703 5.099025 6.013062 14 O 3.776209 4.581627 6.632995 6.241720 6.487552 15 O 2.981438 3.912172 5.890353 4.489752 6.132108 16 O 3.600194 6.116458 7.827140 6.147477 7.248755 17 P 4.801168 1.622994 4.405530 5.397750 5.863068 18 O 6.355935 2.488071 4.979642 6.556291 6.933260 19 O 4.801039 2.571813 5.204250 5.203906 6.589413 20 O 4.710811 2.618896 5.098024 6.080450 5.988763 21 H 2.842510 2.059817 3.380149 2.655511 4.246529 22 H 4.601854 2.683133 2.016597 2.678393 3.959286 23 H 4.307134 4.541811 2.598003 2.095621 2.483683 24 H 2.700254 5.181521 4.072942 2.508147 2.086700 25 H 2.116462 4.257480 4.184118 4.025421 2.560376 26 H 1.094248 5.353129 5.513028 3.326395 4.000530 27 H 1.089711 4.129390 4.830856 2.502733 4.295480 28 H 4.586382 3.244898 0.975916 3.853607 1.963017 29 H 3.908828 4.453715 3.880737 0.969897 4.292389 30 H 3.885065 4.989509 3.540949 4.309144 0.970277 31 H 3.996005 3.810027 6.024128 6.128423 6.211399 32 H 4.328775 6.437647 8.345922 6.591450 8.002041 33 H 6.803120 2.942255 5.221264 7.185007 7.110941 34 H 4.136081 3.020315 5.491870 4.929467 6.465935 11 12 13 14 15 11 O 0.000000 12 O 2.879553 0.000000 13 P 3.490704 1.603648 0.000000 14 O 3.783255 2.553165 1.578342 0.000000 15 O 3.515780 2.606137 1.500365 2.611913 0.000000 16 O 5.000371 2.477522 1.610799 2.508262 2.606511 17 P 3.117113 4.654616 4.025136 3.750409 3.421071 18 O 4.483900 6.253703 5.566801 5.147100 4.872007 19 O 3.835457 4.691222 3.742255 3.890788 2.651646 20 O 3.141117 4.178206 3.548105 2.750414 3.517290 21 H 2.075551 3.484699 3.493165 4.257585 2.644567 22 H 3.362525 5.595990 5.885780 6.535563 5.041551 23 H 3.837299 5.632355 6.535630 7.374314 6.102865 24 H 3.386002 4.000701 5.330366 6.252192 5.426911 25 H 1.995256 2.513859 3.864449 4.237161 4.472038 26 H 3.394823 2.042956 3.418650 4.582126 3.861428 27 H 2.768505 2.094330 2.716851 4.044156 2.480518 28 H 2.772170 5.445574 6.234682 6.507766 6.040748 29 H 4.129100 5.197523 5.687718 6.833210 4.857801 30 H 3.196467 4.680318 6.001606 6.350016 6.352875 31 H 3.361419 3.015397 2.177445 1.008302 2.765086 32 H 5.616201 3.324902 2.152298 2.936195 2.687853 33 H 4.761888 6.614433 6.000930 5.359645 5.509205 34 H 3.655508 3.913769 2.843158 3.222944 1.673609 16 17 18 19 20 16 O 0.000000 17 P 5.537264 0.000000 18 O 7.019249 1.601667 0.000000 19 O 5.055056 1.584484 2.474881 0.000000 20 O 4.988828 1.494243 2.601957 2.623770 0.000000 21 H 4.927682 2.788579 4.072792 2.647829 3.572833 22 H 7.310962 4.123682 4.740153 4.292303 5.207932 23 H 7.756544 6.030217 6.946646 6.303361 6.697588 24 H 6.262395 6.315223 7.628919 6.581107 6.478813 25 H 4.976003 4.969617 6.383626 5.603329 4.593406 26 H 3.970109 5.894281 7.443901 5.855063 5.764698 27 H 3.660644 4.584472 6.089222 4.275815 4.785265 28 H 7.708722 4.772246 5.499848 5.675597 5.197989 29 H 6.739411 5.580324 6.575376 5.243993 6.462277 30 H 7.157784 6.174600 7.303721 6.989334 6.064692 31 H 3.412707 2.876843 4.217275 3.299830 1.750791 32 H 0.971578 5.698660 7.081446 4.993123 5.257161 33 H 7.457931 2.144652 0.971072 3.309795 2.655802 34 H 4.085976 2.160295 3.368059 1.003467 2.754707 21 22 23 24 25 21 H 0.000000 22 H 2.424388 0.000000 23 H 3.781215 2.557158 0.000000 24 H 4.015871 4.292266 2.528737 0.000000 25 H 3.698412 4.856546 4.245218 2.602754 0.000000 26 H 3.811750 5.316804 4.530081 2.458569 2.483104 27 H 2.284231 4.136867 4.172847 3.084794 3.050836 28 H 3.716827 2.805740 2.620185 3.599455 3.564771 29 H 2.916231 2.442278 2.349499 3.411681 4.923390 30 H 4.778104 4.815813 3.424249 2.410687 2.225650 31 H 3.888849 6.016718 7.082017 6.257408 4.196970 32 H 5.249512 7.650744 8.312240 6.997529 5.820576 33 H 4.735451 5.327285 7.393873 8.009204 6.555465 34 H 2.485859 4.564759 6.266227 6.197522 5.192980 26 27 28 29 30 26 H 0.000000 27 H 1.773862 0.000000 28 H 5.161405 4.786323 0.000000 29 H 4.231118 3.203519 4.246218 0.000000 30 H 3.987012 4.582985 2.637382 5.104721 0.000000 31 H 4.933634 4.211136 5.958814 6.661048 6.134292 32 H 4.745653 4.187221 8.322388 7.075731 7.979776 33 H 7.882859 6.672315 5.644142 7.274137 7.395165 34 H 5.152974 3.596582 5.847575 5.080010 6.801952 31 32 33 34 31 H 0.000000 32 H 3.766936 0.000000 33 H 4.372856 7.577961 0.000000 34 H 2.852787 4.019394 4.112877 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.002033 0.755174 0.287381 2 6 0 2.499287 0.849406 0.608093 3 6 0 3.038253 -0.586378 0.827387 4 6 0 2.703383 -1.482808 -0.376316 5 6 0 1.214640 -1.404575 -0.770676 6 6 0 0.281486 -2.273676 0.080684 7 8 0 0.512464 2.044100 -0.020656 8 8 0 3.237841 1.535668 -0.371548 9 8 0 2.445894 -1.219332 1.959433 10 8 0 3.534032 -1.010228 -1.443719 11 8 0 0.765967 -0.051672 -0.859752 12 8 0 -1.007514 -2.300639 -0.561862 13 15 0 -2.269986 -1.518705 0.043473 14 8 0 -2.941655 -0.743545 -1.156174 15 8 0 -1.959439 -0.702766 1.263677 16 8 0 -3.279972 -2.742550 0.320613 17 15 0 -1.085170 2.326605 -0.063835 18 8 0 -1.114196 3.926636 0.002464 19 8 0 -1.653813 1.929418 1.360761 20 8 0 -1.778833 1.747060 -1.253676 21 1 0 0.463010 0.352375 1.153424 22 1 0 2.604541 1.421191 1.539601 23 1 0 4.131385 -0.534157 0.919585 24 1 0 2.962829 -2.520291 -0.121693 25 1 0 1.117030 -1.776535 -1.799245 26 1 0 0.643667 -3.306090 0.098700 27 1 0 0.198426 -1.916000 1.106665 28 1 0 3.350620 0.916816 -1.117681 29 1 0 2.665876 -0.700019 2.748497 30 1 0 3.270203 -1.457331 -2.263432 31 1 0 -2.560124 0.180611 -1.286720 32 1 0 -3.947413 -2.489344 0.979683 33 1 0 -1.158593 4.303860 -0.891244 34 1 0 -1.934819 0.966368 1.383481 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3568591 0.2748304 0.1859168 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2349.0719964422 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.60523424 A.U. after 11 cycles Convg = 0.5358D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.026560875 RMS 0.004278965 Step number 30 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.80D-01 RLast= 1.99D-01 DXMaxT set to 1.19D-01 Eigenvalues --- 0.00116 0.00572 0.00694 0.00923 0.01042 Eigenvalues --- 0.01217 0.01334 0.01829 0.02434 0.03014 Eigenvalues --- 0.03601 0.03810 0.04237 0.04534 0.04744 Eigenvalues --- 0.04911 0.05000 0.05119 0.05380 0.05633 Eigenvalues --- 0.05733 0.05839 0.06223 0.06512 0.06760 Eigenvalues --- 0.07007 0.07234 0.07381 0.07698 0.08965 Eigenvalues --- 0.10375 0.10894 0.11704 0.12094 0.13318 Eigenvalues --- 0.13851 0.14149 0.14893 0.15198 0.15499 Eigenvalues --- 0.15947 0.15992 0.16024 0.16072 0.16094 Eigenvalues --- 0.16384 0.16515 0.16750 0.17874 0.18237 Eigenvalues --- 0.19440 0.19801 0.21443 0.21486 0.21821 Eigenvalues --- 0.23798 0.24484 0.25694 0.26284 0.26609 Eigenvalues --- 0.27236 0.28381 0.30434 0.34106 0.34303 Eigenvalues --- 0.34346 0.34378 0.34407 0.34412 0.34806 Eigenvalues --- 0.37831 0.38328 0.41234 0.41310 0.41975 Eigenvalues --- 0.42552 0.51365 0.51439 0.51633 0.55546 Eigenvalues --- 0.56151 0.69518 0.73384 0.77150 0.78015 Eigenvalues --- 0.80206 0.85960 0.92640 0.96919 0.99361 Eigenvalues --- 1.00242 1.01188 1.02938 1.05853 1.14749 Eigenvalues --- 4.244221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.21259 -1.17953 0.96694 Cosine: 0.960 > 0.840 Length: 1.173 GDIIS step was calculated using 3 of the last 18 vectors. Maximum step size ( 0.119) exceeded in Quadratic search. -- Step size scaled by 0.129 Iteration 1 RMS(Cart)= 0.01568979 RMS(Int)= 0.00013021 Iteration 2 RMS(Cart)= 0.00043852 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89905 0.00090 -0.00005 0.00034 0.00030 2.89935 R2 2.66973 -0.00477 0.00023 0.00011 0.00034 2.67007 R3 2.68756 -0.00183 -0.00019 0.00051 0.00032 2.68788 R4 2.07253 0.00009 -0.00005 0.00005 0.00000 2.07253 R5 2.92758 0.00179 -0.00011 -0.00038 -0.00048 2.92710 R6 2.65647 0.00063 0.00004 -0.00015 -0.00011 2.65636 R7 2.07502 0.00007 0.00003 0.00012 0.00015 2.07517 R8 2.90590 0.00046 -0.00011 -0.00043 -0.00053 2.90536 R9 2.69447 -0.00025 -0.00003 -0.00013 -0.00016 2.69431 R10 2.07540 0.00004 0.00003 0.00004 0.00007 2.07548 R11 2.91410 -0.00119 0.00019 -0.00053 -0.00034 2.91376 R12 2.70743 -0.00002 -0.00029 0.00036 0.00006 2.70749 R13 2.07742 0.00010 0.00002 -0.00006 -0.00004 2.07739 R14 2.89747 -0.00425 -0.00001 -0.00031 -0.00032 2.89715 R15 2.69880 -0.00657 -0.00016 0.00073 0.00057 2.69937 R16 2.07512 0.00010 -0.00003 0.00009 0.00006 2.07518 R17 2.72220 0.00005 0.00023 0.00006 0.00029 2.72249 R18 2.06783 -0.00004 -0.00000 -0.00018 -0.00018 2.06765 R19 2.05925 0.00003 0.00001 0.00003 0.00004 2.05929 R20 3.06701 0.00099 0.00013 -0.00070 -0.00057 3.06644 R21 1.84421 -0.00037 -0.00023 0.00022 -0.00000 1.84421 R22 1.83284 -0.00003 0.00001 -0.00000 0.00001 1.83285 R23 1.83356 -0.00009 -0.00002 -0.00001 -0.00003 1.83353 R24 3.03046 -0.00167 0.00034 0.00123 0.00156 3.03202 R25 2.98263 0.00230 -0.00007 0.00026 0.00019 2.98282 R26 2.83528 0.00009 0.00028 -0.00032 -0.00004 2.83524 R27 3.04397 -0.00181 -0.00002 0.00084 0.00082 3.04479 R28 1.90541 -0.00234 0.00064 0.00034 0.00098 1.90639 R29 1.83602 -0.00007 0.00003 0.00006 0.00009 1.83611 R30 3.02671 -0.00051 -0.00012 0.00052 0.00040 3.02711 R31 2.99424 0.00000 -0.00013 0.00077 0.00064 2.99489 R32 2.82371 0.00201 0.00020 -0.00000 0.00020 2.82391 R33 1.83506 -0.00019 0.00004 0.00008 0.00012 1.83518 R34 1.89628 -0.00081 0.00028 -0.00057 -0.00029 1.89599 A1 1.90472 0.01358 -0.00006 -0.00199 -0.00205 1.90267 A2 1.94493 -0.00063 0.00003 0.00196 0.00198 1.94691 A3 1.91468 -0.00256 0.00020 0.00042 0.00062 1.91530 A4 1.85898 -0.00842 -0.00021 -0.00009 -0.00029 1.85869 A5 1.91446 -0.00508 0.00005 0.00022 0.00027 1.91473 A6 1.92516 0.00306 -0.00001 -0.00058 -0.00059 1.92457 A7 1.88831 -0.00320 -0.00018 0.00091 0.00073 1.88903 A8 1.97911 0.00133 -0.00019 0.00016 -0.00003 1.97908 A9 1.87851 0.00043 0.00004 -0.00133 -0.00129 1.87722 A10 1.94798 0.00204 0.00033 0.00028 0.00060 1.94859 A11 1.90622 -0.00004 -0.00013 -0.00007 -0.00020 1.90603 A12 1.86149 -0.00057 0.00012 -0.00004 0.00007 1.86156 A13 1.93233 0.00152 -0.00005 -0.00004 -0.00009 1.93224 A14 1.95980 -0.00176 -0.00019 0.00021 0.00002 1.95982 A15 1.89029 0.00089 0.00018 0.00001 0.00018 1.89048 A16 1.84651 -0.00005 0.00022 -0.00081 -0.00059 1.84592 A17 1.88618 -0.00079 -0.00007 0.00048 0.00041 1.88660 A18 1.94761 0.00022 -0.00009 0.00016 0.00007 1.94768 A19 1.96151 -0.00165 0.00012 -0.00017 -0.00006 1.96145 A20 1.83863 0.00066 -0.00027 0.00082 0.00055 1.83918 A21 1.89385 0.00025 -0.00002 0.00001 -0.00000 1.89384 A22 1.93100 -0.00067 0.00008 0.00064 0.00073 1.93172 A23 1.91235 0.00164 -0.00011 -0.00069 -0.00079 1.91156 A24 1.92519 -0.00028 0.00020 -0.00059 -0.00039 1.92481 A25 2.00072 0.01378 0.00004 0.00004 0.00009 2.00080 A26 1.94691 0.00295 0.00059 0.00097 0.00155 1.94846 A27 1.88407 -0.00307 -0.00020 -0.00061 -0.00080 1.88326 A28 1.96102 -0.01593 -0.00001 0.00011 0.00010 1.96112 A29 1.84834 -0.00145 -0.00024 -0.00071 -0.00095 1.84739 A30 1.80754 0.00283 -0.00028 0.00004 -0.00024 1.80730 A31 1.88339 -0.02123 0.00020 0.00250 0.00270 1.88608 A32 1.92037 0.00797 -0.00010 0.00016 0.00007 1.92044 A33 1.96397 0.00161 -0.00006 -0.00023 -0.00029 1.96368 A34 1.86069 0.00796 -0.00018 -0.00237 -0.00256 1.85814 A35 1.93682 0.00616 -0.00006 0.00003 -0.00003 1.93678 A36 1.89590 -0.00195 0.00018 -0.00019 -0.00001 1.89589 A37 2.10102 -0.02656 -0.00019 0.00221 0.00202 2.10304 A38 1.85870 0.00109 0.00066 0.00006 0.00072 1.85942 A39 1.89021 -0.00011 0.00006 0.00005 0.00011 1.89032 A40 1.89629 0.00030 -0.00008 0.00018 0.00010 1.89639 A41 2.02081 0.00016 0.00044 0.00183 0.00225 2.02307 A42 2.12580 -0.00222 -0.00149 -0.00274 -0.00423 2.12157 A43 1.86250 -0.00418 0.00055 0.00390 0.00444 1.86694 A44 1.99239 0.00182 0.00007 -0.00034 -0.00028 1.99211 A45 1.76002 0.00235 -0.00022 -0.00453 -0.00475 1.75527 A46 2.02543 -0.00286 -0.00016 -0.00069 -0.00086 2.02457 A47 1.81016 0.00326 0.00029 -0.00081 -0.00051 1.80965 A48 1.98563 0.00020 -0.00047 0.00207 0.00160 1.98723 A49 1.96873 -0.00186 0.00008 0.00248 0.00256 1.97129 A50 1.92777 0.00014 -0.00006 0.00016 0.00010 1.92786 A51 1.76259 0.00194 0.00013 0.00004 0.00017 1.76276 A52 1.86056 -0.00499 0.00025 -0.00002 0.00023 1.86078 A53 1.99396 0.00217 0.00005 0.00028 0.00033 1.99429 A54 1.77899 0.00074 0.00029 -0.00009 0.00020 1.77919 A55 1.99545 0.00191 -0.00036 -0.00077 -0.00113 1.99432 A56 2.03992 -0.00169 -0.00027 0.00049 0.00022 2.04014 A57 1.92922 -0.00020 -0.00003 -0.00070 -0.00073 1.92849 A58 1.94060 0.00131 -0.00047 -0.00119 -0.00167 1.93894 D1 -3.06124 -0.00045 -0.00031 0.00470 0.00440 -3.05684 D2 -0.89052 0.00072 -0.00015 0.00586 0.00571 -0.88481 D3 1.16411 0.00107 -0.00009 0.00502 0.00494 1.16905 D4 -1.01314 -0.00272 -0.00058 0.00452 0.00394 -1.00920 D5 1.15758 -0.00155 -0.00043 0.00567 0.00525 1.16283 D6 -3.07098 -0.00119 -0.00036 0.00484 0.00448 -3.06650 D7 1.12402 -0.00104 -0.00045 0.00540 0.00495 1.12897 D8 -2.98844 0.00013 -0.00029 0.00655 0.00626 -2.98218 D9 -0.93382 0.00048 -0.00023 0.00572 0.00549 -0.92832 D10 -2.89227 0.00414 -0.00071 -0.00773 -0.00844 -2.90072 D11 1.28922 0.00230 -0.00059 -0.00892 -0.00951 1.27971 D12 -0.79421 0.00627 -0.00048 -0.00831 -0.00878 -0.80300 D13 1.04532 0.00330 -0.00083 -0.00745 -0.00829 1.03703 D14 3.12092 0.01423 -0.00102 -0.00883 -0.00985 3.11108 D15 -1.08581 0.00487 -0.00109 -0.00892 -0.01001 -1.09582 D16 0.94233 0.00088 0.00083 0.00014 0.00097 0.94330 D17 -1.11725 0.00107 0.00071 0.00105 0.00176 -1.11548 D18 3.00741 0.00134 0.00082 0.00071 0.00153 3.00894 D19 -1.24688 0.00008 0.00097 -0.00091 0.00007 -1.24681 D20 2.97673 0.00027 0.00085 0.00000 0.00086 2.97759 D21 0.81820 0.00054 0.00097 -0.00034 0.00063 0.81883 D22 2.98235 -0.00042 0.00071 -0.00097 -0.00027 2.98208 D23 0.92277 -0.00023 0.00059 -0.00006 0.00053 0.92330 D24 -1.23575 0.00004 0.00071 -0.00041 0.00030 -1.23546 D25 -1.34299 0.00129 0.00103 -0.00656 -0.00553 -1.34853 D26 0.79500 -0.00037 0.00090 -0.00503 -0.00413 0.79088 D27 2.87569 0.00038 0.00101 -0.00499 -0.00398 2.87171 D28 -0.87588 0.00284 0.00031 -0.00235 -0.00204 -0.87792 D29 1.22814 0.00151 0.00030 -0.00114 -0.00084 1.22730 D30 -2.99342 0.00166 0.00038 -0.00139 -0.00100 -2.99442 D31 1.25160 0.00154 0.00019 -0.00262 -0.00244 1.24917 D32 -2.92756 0.00021 0.00018 -0.00141 -0.00123 -2.92879 D33 -0.86593 0.00036 0.00026 -0.00166 -0.00140 -0.86733 D34 -2.94346 0.00136 0.00016 -0.00263 -0.00246 -2.94593 D35 -0.83944 0.00004 0.00016 -0.00142 -0.00126 -0.84070 D36 1.22219 0.00018 0.00024 -0.00166 -0.00142 1.22076 D37 -1.07069 0.00024 -0.00055 0.00206 0.00151 -1.06918 D38 3.10275 -0.00057 -0.00052 0.00251 0.00199 3.10474 D39 1.05549 0.00029 -0.00053 0.00234 0.00181 1.05730 D40 -1.41501 0.00395 -0.00218 -0.00100 -0.00318 -1.41819 D41 0.83864 -0.00366 -0.00162 0.00007 -0.00155 0.83708 D42 2.81331 -0.00048 -0.00176 0.00027 -0.00149 2.81182 D43 2.81829 0.00462 -0.00197 -0.00234 -0.00431 2.81398 D44 -1.21124 -0.00299 -0.00141 -0.00127 -0.00268 -1.21393 D45 0.76343 0.00019 -0.00155 -0.00107 -0.00262 0.76081 D46 0.69191 0.00432 -0.00220 -0.00157 -0.00377 0.68814 D47 2.94556 -0.00329 -0.00164 -0.00050 -0.00214 2.94341 D48 -1.36295 -0.00011 -0.00178 -0.00030 -0.00208 -1.36503 D49 -2.99964 0.00094 -0.00295 0.00436 0.00141 -2.99823 D50 -0.87570 -0.00102 -0.00293 0.00502 0.00209 -0.87362 D51 1.24311 0.00042 -0.00288 0.00419 0.00131 1.24442 D52 -2.94812 -0.00417 0.00062 0.01422 0.01484 -2.93328 D53 -0.92443 -0.00235 0.00047 0.01288 0.01334 -0.91108 D54 1.19235 0.00189 0.00059 0.01259 0.01317 1.20553 D55 1.08846 -0.00608 -0.00024 0.01271 0.01248 1.10094 D56 3.11215 -0.00425 -0.00039 0.01137 0.01098 3.12313 D57 -1.05425 -0.00002 -0.00027 0.01108 0.01081 -1.04344 D58 -0.87307 -0.00100 0.00024 0.01301 0.01324 -0.85983 D59 1.15061 0.00082 0.00008 0.01167 0.01175 1.16236 D60 -3.01579 0.00506 0.00020 0.01138 0.01158 -3.00421 D61 -0.93472 -0.00010 0.00188 0.00486 0.00674 -0.92798 D62 1.33970 0.00778 0.00244 0.00586 0.00830 1.34801 D63 -2.95680 0.00057 0.00200 0.00510 0.00711 -2.94969 D64 -1.88545 0.00890 0.00563 0.03131 0.03693 -1.84852 D65 2.33536 0.00625 0.00573 0.03109 0.03682 2.37218 D66 0.27380 0.00052 0.00566 0.03272 0.03837 0.31217 D67 2.85471 0.00271 0.00039 -0.00311 -0.00272 2.85199 D68 1.00261 0.00263 -0.00004 -0.00302 -0.00306 0.99955 D69 -1.27800 0.00746 0.00007 -0.00388 -0.00381 -1.28180 D70 2.32793 -0.00643 -0.00470 -0.03157 -0.03626 2.29167 D71 0.06631 -0.00054 -0.00498 -0.03362 -0.03860 0.02771 D72 -2.06974 -0.00325 -0.00430 -0.03300 -0.03730 -2.10705 D73 -1.55800 0.00281 -0.00318 -0.02213 -0.02531 -1.58331 D74 0.68452 -0.00053 -0.00275 -0.01976 -0.02251 0.66201 D75 2.87535 0.00040 -0.00323 -0.01817 -0.02141 2.85394 D76 2.77237 0.00277 -0.00056 0.01152 0.01096 2.78333 D77 -1.58443 0.00004 0.00004 0.01395 0.01399 -1.57044 D78 0.63161 -0.00105 -0.00026 0.01380 0.01354 0.64515 D79 1.64728 0.00335 0.00093 0.01186 0.01279 1.66006 D80 -2.71979 -0.00116 0.00131 0.01182 0.01313 -2.70665 D81 -0.50217 -0.00159 0.00096 0.01190 0.01287 -0.48930 D82 -1.57609 0.00274 0.00576 0.00809 0.01385 -1.56225 D83 2.86675 0.00186 0.00543 0.00809 0.01352 2.88027 D84 0.67823 -0.00011 0.00584 0.00885 0.01468 0.69291 Item Value Threshold Converged? Maximum Force 0.026561 0.002500 NO RMS Force 0.004279 0.001667 NO Maximum Displacement 0.070479 0.010000 NO RMS Displacement 0.015899 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534271 0.000000 3 C 2.498087 1.548954 0.000000 4 C 2.889579 2.539154 1.537453 0.000000 5 C 2.416482 2.938440 2.558635 1.541896 0.000000 6 C 3.127284 3.870597 3.318730 2.588195 1.533104 7 O 1.412940 2.400624 3.743273 4.165847 3.599666 8 O 2.458152 1.405686 2.445715 3.065462 3.592873 9 O 2.962590 2.471298 1.425766 2.363803 2.998070 10 O 3.539640 2.955727 2.363204 1.432743 2.447544 11 O 1.422366 2.445455 2.881005 2.458100 1.428446 12 O 3.775110 4.870998 4.614772 3.804557 2.407438 13 P 3.984147 5.348262 5.442021 4.978465 3.560985 14 O 4.434988 5.910667 6.277271 5.711112 4.188742 15 O 3.427050 4.758170 5.014248 4.991955 3.813910 16 O 5.527196 6.814653 6.707504 6.159509 4.810418 17 P 2.637521 3.935185 5.129105 5.381738 4.441330 18 O 3.823891 4.783432 6.188163 6.630674 5.870868 19 O 3.096668 4.362453 5.358812 5.803914 4.887420 20 O 3.334339 4.751176 5.745679 5.594524 4.377848 21 H 1.096733 2.166428 2.764082 3.280992 2.718163 22 H 2.139243 1.098134 2.173554 3.479945 3.905680 23 H 3.443750 2.162122 1.098294 2.149157 3.481717 24 H 3.840692 3.478397 2.155301 1.099305 2.172298 25 H 3.283550 3.820281 3.464073 2.150433 1.098140 26 H 4.084180 4.576396 3.689243 2.785867 2.167219 27 H 2.911794 3.638289 3.155777 2.948540 2.194803 28 H 2.744716 1.925956 2.477484 2.593793 3.177406 29 H 3.305997 2.646803 1.960169 3.220959 3.868510 30 H 4.067649 3.762173 3.219638 1.970653 2.540922 31 H 3.910342 5.413949 6.006161 5.560433 4.093533 32 H 5.953884 7.275198 7.260728 6.872094 5.554138 33 H 4.324742 5.253968 6.674120 6.979380 6.189821 34 H 3.132376 4.498431 5.237799 5.526348 4.482624 6 7 8 9 10 6 C 0.000000 7 O 4.333896 0.000000 8 O 4.846972 2.789626 0.000000 9 O 3.053510 4.279665 3.694783 0.000000 10 O 3.807321 4.522115 2.778387 3.578888 0.000000 11 O 2.461170 2.271730 2.982889 3.480193 2.990781 12 O 1.440678 4.660530 5.738222 4.414937 4.802188 13 P 2.658824 4.514535 6.298052 5.104344 5.992718 14 O 3.765668 4.559372 6.594068 6.231270 6.439175 15 O 2.975606 3.898333 5.875651 4.496023 6.113956 16 O 3.611976 6.109630 7.823194 6.170692 7.244907 17 P 4.814705 1.622691 4.399288 5.404696 5.857745 18 O 6.368689 2.488175 4.971957 6.560484 6.927377 19 O 4.811829 2.572060 5.204384 5.216693 6.588634 20 O 4.730232 2.619002 5.088916 6.089688 5.980958 21 H 2.855827 2.060162 3.380121 2.658735 4.250906 22 H 4.605870 2.682644 2.016662 2.678193 3.959135 23 H 4.307762 4.540367 2.598825 2.095626 2.485014 24 H 2.698014 5.181009 4.072801 2.507775 2.086439 25 H 2.115615 4.256294 4.183856 4.023205 2.559295 26 H 1.094153 5.358452 5.510755 3.316908 3.995918 27 H 1.089731 4.135182 4.836828 2.509998 4.300034 28 H 4.591246 3.242947 0.975914 3.853261 1.962297 29 H 3.908355 4.453463 3.880706 0.969901 4.292805 30 H 3.883288 4.984677 3.540564 4.308685 0.970261 31 H 3.990525 3.784306 5.982266 6.114987 6.164451 32 H 4.345186 6.423413 8.340887 6.625859 8.000496 33 H 6.818873 2.948270 5.219539 7.192678 7.109626 34 H 4.138908 3.012772 5.482674 4.933397 6.455596 11 12 13 14 15 11 O 0.000000 12 O 2.889626 0.000000 13 P 3.462945 1.604474 0.000000 14 O 3.736696 2.558125 1.578442 0.000000 15 O 3.482491 2.606590 1.500346 2.611281 0.000000 16 O 4.981666 2.473622 1.611235 2.508177 2.608222 17 P 3.113104 4.687295 4.025784 3.741458 3.413116 18 O 4.482959 6.286914 5.569500 5.143211 4.867065 19 O 3.826844 4.717095 3.747559 3.894588 2.650399 20 O 3.139059 4.218240 3.550277 2.739626 3.510332 21 H 2.075282 3.511344 3.499417 4.252826 2.640917 22 H 3.363203 5.611759 5.885439 6.517664 5.039919 23 H 3.839605 5.636871 6.531145 7.347023 6.100181 24 H 3.386487 3.994803 5.321830 6.222547 5.420126 25 H 1.995354 2.510122 3.836668 4.187414 4.445539 26 H 3.395087 2.041126 3.426623 4.581509 3.863391 27 H 2.763894 2.094458 2.718001 4.038248 2.477320 28 H 2.781395 5.457869 6.219303 6.465034 6.024997 29 H 4.125232 5.203507 5.695635 6.826557 4.867315 30 H 3.199256 4.675284 5.975434 6.294486 6.329715 31 H 3.316652 3.034368 2.179643 1.008820 2.760304 32 H 5.592870 3.323625 2.152792 2.929513 2.693955 33 H 4.767067 6.649519 5.999834 5.348715 5.500665 34 H 3.635695 3.932579 2.849414 3.232969 1.671474 16 17 18 19 20 16 O 0.000000 17 P 5.529238 0.000000 18 O 7.011274 1.601879 0.000000 19 O 5.049363 1.584825 2.475508 0.000000 20 O 4.979553 1.494347 2.601278 2.624327 0.000000 21 H 4.938451 2.794281 4.074403 2.651788 3.584810 22 H 7.319769 4.126679 4.740576 4.301998 5.210421 23 H 7.769964 6.031570 6.945372 6.311952 6.698268 24 H 6.275390 6.317424 7.629558 6.587041 6.482354 25 H 4.962609 4.967048 6.382374 5.598805 4.592276 26 H 3.999457 5.907220 7.455245 5.866136 5.786101 27 H 3.674846 4.594361 6.097953 4.284141 4.800060 28 H 7.704360 4.768012 5.494579 5.676619 5.190592 29 H 6.764086 5.586898 6.578851 5.257752 6.470898 30 H 7.147602 6.166850 7.296133 6.984963 6.053937 31 H 3.411645 2.865246 4.211464 3.301090 1.738629 32 H 0.971625 5.677936 7.059357 4.977962 5.230461 33 H 7.444518 2.144394 0.971134 3.307842 2.651226 34 H 4.082614 2.159348 3.369435 1.003315 2.757996 21 22 23 24 25 21 H 0.000000 22 H 2.421985 0.000000 23 H 3.784143 2.556872 0.000000 24 H 4.022639 4.291787 2.528260 0.000000 25 H 3.703811 4.855531 4.244734 2.602197 0.000000 26 H 3.820578 5.312902 4.521365 2.449679 2.486858 27 H 2.294366 4.143433 4.180580 3.090721 3.049546 28 H 3.720661 2.805778 2.618867 3.598834 3.566781 29 H 2.915485 2.441338 2.350223 3.411685 4.920892 30 H 4.782149 4.815167 3.425619 2.410950 2.224042 31 H 3.881114 5.994671 7.052288 6.229104 4.154877 32 H 5.259566 7.662720 8.333507 7.018814 5.806174 33 H 4.741550 5.332792 7.397179 8.013661 6.558446 34 H 2.481279 4.564434 6.265044 6.194564 5.179641 26 27 28 29 30 26 H 0.000000 27 H 1.773792 0.000000 28 H 5.160558 4.793393 0.000000 29 H 4.221463 3.209358 4.245629 0.000000 30 H 3.983925 4.585458 2.637055 5.104712 0.000000 31 H 4.935441 4.206565 5.914682 6.650031 6.082290 32 H 4.781811 4.208886 8.316712 7.112685 7.970518 33 H 7.897779 6.683487 5.644586 7.281058 7.391858 34 H 5.157894 3.596598 5.839252 5.085080 6.788394 31 32 33 34 31 H 0.000000 32 H 3.755202 0.000000 33 H 4.361022 7.547329 0.000000 34 H 2.860485 4.009741 4.111932 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.996624 0.758604 0.293953 2 6 0 2.496486 0.859804 0.600807 3 6 0 3.044152 -0.572493 0.819544 4 6 0 2.703778 -1.473606 -0.378747 5 6 0 1.211067 -1.405770 -0.759083 6 6 0 0.292173 -2.282126 0.100009 7 8 0 0.502881 2.045016 -0.018715 8 8 0 3.223018 1.547550 -0.386669 9 8 0 2.463505 -1.205542 1.957483 10 8 0 3.522178 -0.999709 -1.455035 11 8 0 0.750288 -0.056441 -0.845409 12 8 0 -0.998205 -2.336449 -0.538370 13 15 0 -2.256627 -1.527450 0.041482 14 8 0 -2.906090 -0.754463 -1.171847 15 8 0 -1.949227 -0.703806 1.257275 16 8 0 -3.284439 -2.737375 0.316731 17 15 0 -1.094764 2.325626 -0.062497 18 8 0 -1.125869 3.925911 0.001839 19 8 0 -1.663737 1.929070 1.362524 20 8 0 -1.787816 1.745242 -1.252415 21 1 0 0.465841 0.361005 1.167456 22 1 0 2.606447 1.434463 1.530094 23 1 0 4.137737 -0.514832 0.903200 24 1 0 2.971293 -2.508963 -0.123906 25 1 0 1.107168 -1.779364 -1.786480 26 1 0 0.669314 -3.308926 0.124852 27 1 0 0.205898 -1.918165 1.123534 28 1 0 3.336395 0.926722 -1.131065 29 1 0 2.685583 -0.682499 2.743495 30 1 0 3.252525 -1.449594 -2.271305 31 1 0 -2.527695 0.172489 -1.295520 32 1 0 -3.963712 -2.467010 0.956689 33 1 0 -1.182212 4.301103 -0.892118 34 1 0 -1.931298 0.962431 1.388260 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3562183 0.2756854 0.1860946 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2349.7269453839 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.60548581 A.U. after 11 cycles Convg = 0.4852D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.024673440 RMS 0.003935044 Step number 31 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 1.19D-01 DXMaxT set to 1.69D-01 Eigenvalues --- 0.00115 0.00582 0.00693 0.00915 0.01048 Eigenvalues --- 0.01235 0.01331 0.01776 0.02404 0.03019 Eigenvalues --- 0.03606 0.03787 0.04228 0.04537 0.04747 Eigenvalues --- 0.04916 0.05023 0.05176 0.05375 0.05627 Eigenvalues --- 0.05766 0.05840 0.06225 0.06512 0.06775 Eigenvalues --- 0.07039 0.07256 0.07380 0.07641 0.08993 Eigenvalues --- 0.10378 0.10782 0.11714 0.12094 0.13222 Eigenvalues --- 0.13847 0.14119 0.14838 0.15220 0.15555 Eigenvalues --- 0.15958 0.15994 0.16025 0.16092 0.16133 Eigenvalues --- 0.16292 0.16527 0.16666 0.17849 0.18198 Eigenvalues --- 0.19448 0.19788 0.21497 0.21593 0.21836 Eigenvalues --- 0.23515 0.24510 0.25669 0.26386 0.26784 Eigenvalues --- 0.27236 0.28338 0.29417 0.34106 0.34303 Eigenvalues --- 0.34347 0.34379 0.34408 0.34410 0.34805 Eigenvalues --- 0.36667 0.38382 0.41302 0.41586 0.42111 Eigenvalues --- 0.42677 0.51303 0.51433 0.51630 0.55659 Eigenvalues --- 0.56598 0.69252 0.73565 0.77145 0.77261 Eigenvalues --- 0.79205 0.85702 0.89651 0.96788 0.99360 Eigenvalues --- 1.00317 1.01210 1.02922 1.05935 1.17158 Eigenvalues --- 3.837211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 2.02339 -1.08372 1.26876 -0.09359 -2.12447 DIIS coeff's: -0.03964 0.10993 1.44145 -0.32676 -0.60597 DIIS coeff's: 0.30927 0.10819 -0.09575 0.13954 -0.10561 DIIS coeff's: 0.33845 -0.00777 -0.97333 0.71762 Cosine: 0.280 > 0.000 Length: 0.549 GDIIS step was calculated using 19 of the last 19 vectors. Maximum step size ( 0.169) exceeded in Quadratic search. -- Step size scaled by 0.822 Iteration 1 RMS(Cart)= 0.01855121 RMS(Int)= 0.00030362 Iteration 2 RMS(Cart)= 0.00053453 RMS(Int)= 0.00003863 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00003863 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89935 0.00087 0.00056 -0.00006 0.00055 2.89990 R2 2.67007 -0.00465 -0.00219 -0.00043 -0.00263 2.66744 R3 2.68788 -0.00205 0.00247 0.00069 0.00317 2.69105 R4 2.07253 0.00007 -0.00008 -0.00005 -0.00013 2.07240 R5 2.92710 0.00166 -0.00001 -0.00068 -0.00068 2.92642 R6 2.65636 0.00056 0.00079 -0.00126 -0.00046 2.65590 R7 2.07517 0.00004 -0.00046 -0.00008 -0.00054 2.07463 R8 2.90536 0.00050 -0.00050 -0.00050 -0.00101 2.90435 R9 2.69431 -0.00020 -0.00021 0.00046 0.00025 2.69456 R10 2.07548 0.00002 -0.00063 0.00027 -0.00036 2.07512 R11 2.91376 -0.00108 -0.00162 0.00026 -0.00140 2.91236 R12 2.70749 -0.00004 0.00278 -0.00074 0.00204 2.70953 R13 2.07739 0.00009 -0.00041 0.00015 -0.00026 2.07713 R14 2.89715 -0.00384 -0.00082 0.00094 0.00012 2.89727 R15 2.69937 -0.00629 -0.00071 -0.00015 -0.00088 2.69850 R16 2.07518 0.00009 0.00037 0.00031 0.00068 2.07586 R17 2.72249 -0.00001 0.00033 0.00213 0.00246 2.72494 R18 2.06765 -0.00005 0.00017 -0.00047 -0.00030 2.06735 R19 2.05929 0.00001 -0.00056 0.00030 -0.00026 2.05903 R20 3.06644 0.00097 -0.00118 0.00065 -0.00053 3.06591 R21 1.84421 -0.00036 0.00126 -0.00063 0.00063 1.84484 R22 1.83285 -0.00002 -0.00007 0.00001 -0.00006 1.83279 R23 1.83353 -0.00008 0.00017 -0.00002 0.00015 1.83368 R24 3.03202 -0.00154 -0.00000 0.00136 0.00136 3.03338 R25 2.98282 0.00201 -0.00105 0.00146 0.00040 2.98323 R26 2.83524 0.00015 0.00079 -0.00019 0.00060 2.83584 R27 3.04479 -0.00207 -0.00100 -0.00015 -0.00114 3.04365 R28 1.90639 -0.00227 -0.00247 -0.00060 -0.00307 1.90332 R29 1.83611 -0.00013 -0.00011 0.00007 -0.00004 1.83607 R30 3.02711 -0.00076 -0.00067 0.00037 -0.00030 3.02682 R31 2.99489 -0.00033 -0.00057 0.00034 -0.00023 2.99465 R32 2.82391 0.00191 -0.00049 -0.00020 -0.00069 2.82322 R33 1.83518 -0.00024 -0.00010 0.00010 -0.00001 1.83517 R34 1.89599 -0.00061 0.00108 0.00000 0.00108 1.89707 A1 1.90267 0.01279 0.00068 0.00036 0.00101 1.90367 A2 1.94691 -0.00058 0.00022 0.00094 0.00117 1.94808 A3 1.91530 -0.00231 -0.00220 0.00244 0.00029 1.91560 A4 1.85869 -0.00803 -0.00161 -0.00113 -0.00278 1.85591 A5 1.91473 -0.00469 0.00235 -0.00033 0.00205 1.91678 A6 1.92457 0.00277 0.00058 -0.00239 -0.00174 1.92282 A7 1.88903 -0.00291 -0.00013 -0.00014 -0.00022 1.88881 A8 1.97908 0.00126 0.00275 0.00179 0.00456 1.98364 A9 1.87722 0.00039 0.00001 -0.00048 -0.00050 1.87673 A10 1.94859 0.00175 0.00064 -0.00177 -0.00128 1.94730 A11 1.90603 0.00001 -0.00014 0.00101 0.00073 1.90676 A12 1.86156 -0.00051 -0.00299 -0.00038 -0.00338 1.85819 A13 1.93224 0.00131 -0.00078 -0.00100 -0.00175 1.93049 A14 1.95982 -0.00160 0.00109 -0.00065 0.00040 1.96022 A15 1.89048 0.00083 0.00037 -0.00046 -0.00008 1.89040 A16 1.84592 0.00002 -0.00077 -0.00040 -0.00117 1.84475 A17 1.88660 -0.00073 0.00001 0.00120 0.00120 1.88780 A18 1.94768 0.00019 0.00001 0.00138 0.00138 1.94906 A19 1.96145 -0.00161 -0.00044 0.00045 -0.00007 1.96138 A20 1.83918 0.00057 -0.00078 0.00085 0.00011 1.83928 A21 1.89384 0.00027 0.00258 -0.00133 0.00127 1.89511 A22 1.93172 -0.00055 0.00001 -0.00138 -0.00135 1.93037 A23 1.91156 0.00152 -0.00001 0.00075 0.00078 1.91234 A24 1.92481 -0.00024 -0.00139 0.00065 -0.00076 1.92405 A25 2.00080 0.01245 0.00232 -0.00077 0.00154 2.00235 A26 1.94846 0.00276 0.00211 -0.00100 0.00106 1.94952 A27 1.88326 -0.00267 -0.00257 0.00079 -0.00175 1.88151 A28 1.96112 -0.01451 -0.00054 0.00195 0.00145 1.96256 A29 1.84739 -0.00127 -0.00297 0.00005 -0.00291 1.84448 A30 1.80730 0.00243 0.00099 -0.00103 -0.00003 1.80727 A31 1.88608 -0.01934 0.00378 0.00096 0.00473 1.89081 A32 1.92044 0.00710 -0.00074 -0.00030 -0.00103 1.91941 A33 1.96368 0.00164 -0.00074 0.00036 -0.00040 1.96328 A34 1.85814 0.00750 -0.00161 -0.00212 -0.00372 1.85442 A35 1.93678 0.00536 -0.00024 0.00076 0.00048 1.93726 A36 1.89589 -0.00177 -0.00048 0.00021 -0.00028 1.89560 A37 2.10304 -0.02467 -0.00244 -0.00196 -0.00440 2.09864 A38 1.85942 0.00093 -0.00052 -0.00283 -0.00335 1.85607 A39 1.89032 -0.00010 0.00003 0.00021 0.00024 1.89056 A40 1.89639 0.00028 0.00023 -0.00129 -0.00105 1.89533 A41 2.02307 0.00026 0.00325 0.00061 0.00387 2.02694 A42 2.12157 -0.00278 -0.01476 0.00073 -0.01403 2.10754 A43 1.86694 -0.00361 0.00497 0.00221 0.00720 1.87415 A44 1.99211 0.00167 0.00190 -0.00077 0.00120 1.99331 A45 1.75527 0.00201 -0.00248 -0.00296 -0.00533 1.74994 A46 2.02457 -0.00272 -0.00374 0.00011 -0.00366 2.02091 A47 1.80965 0.00311 -0.00325 0.00201 -0.00125 1.80839 A48 1.98723 0.00012 0.00230 -0.00066 0.00171 1.98895 A49 1.97129 -0.00180 -0.00005 -0.00070 -0.00075 1.97054 A50 1.92786 0.00012 0.00060 0.00091 0.00152 1.92938 A51 1.76276 0.00175 -0.00123 0.00097 -0.00020 1.76256 A52 1.86078 -0.00441 0.00369 -0.00404 -0.00036 1.86042 A53 1.99429 0.00188 -0.00135 0.00067 -0.00073 1.99355 A54 1.77919 0.00077 -0.00015 0.00125 0.00117 1.78036 A55 1.99432 0.00176 0.00152 -0.00147 0.00002 1.99433 A56 2.04014 -0.00164 -0.00208 0.00236 0.00022 2.04036 A57 1.92849 -0.00020 -0.00052 -0.00059 -0.00111 1.92738 A58 1.93894 0.00110 0.00002 -0.00244 -0.00243 1.93651 D1 -3.05684 -0.00021 0.00395 0.00166 0.00556 -3.05129 D2 -0.88481 0.00075 0.00635 0.00052 0.00691 -0.87790 D3 1.16905 0.00112 0.00431 0.00079 0.00508 1.17413 D4 -1.00920 -0.00245 0.00245 0.00105 0.00347 -1.00573 D5 1.16283 -0.00149 0.00485 -0.00009 0.00483 1.16766 D6 -3.06650 -0.00113 0.00281 0.00018 0.00299 -3.06351 D7 1.12897 -0.00094 0.00196 0.00035 0.00225 1.13122 D8 -2.98218 0.00002 0.00435 -0.00079 0.00361 -2.97857 D9 -0.92832 0.00039 0.00231 -0.00052 0.00177 -0.92655 D10 -2.90072 0.00343 -0.00750 -0.00439 -0.01189 -2.91260 D11 1.27971 0.00174 -0.00719 -0.00505 -0.01224 1.26747 D12 -0.80300 0.00561 -0.00830 -0.00137 -0.00966 -0.81266 D13 1.03703 0.00297 -0.00891 -0.00231 -0.01115 1.02588 D14 3.11108 0.01319 -0.00897 -0.00205 -0.01099 3.10009 D15 -1.09582 0.00437 -0.00672 -0.00440 -0.01111 -1.10693 D16 0.94330 0.00083 0.00470 0.00122 0.00586 0.94916 D17 -1.11548 0.00097 0.00546 0.00281 0.00823 -1.10725 D18 3.00894 0.00121 0.00448 0.00182 0.00626 3.01521 D19 -1.24681 0.00012 0.00083 0.00024 0.00108 -1.24574 D20 2.97759 0.00026 0.00160 0.00183 0.00345 2.98104 D21 0.81883 0.00050 0.00062 0.00084 0.00148 0.82031 D22 2.98208 -0.00032 0.00441 0.00113 0.00555 2.98763 D23 0.92330 -0.00018 0.00518 0.00272 0.00792 0.93122 D24 -1.23546 0.00006 0.00420 0.00173 0.00595 -1.22951 D25 -1.34853 0.00126 0.04891 0.00545 0.05437 -1.29416 D26 0.79088 -0.00029 0.05136 0.00525 0.05650 0.84738 D27 2.87171 0.00039 0.04921 0.00526 0.05458 2.92629 D28 -0.87792 0.00257 -0.00412 -0.00318 -0.00731 -0.88523 D29 1.22730 0.00135 -0.00485 -0.00406 -0.00892 1.21838 D30 -2.99442 0.00150 -0.00563 -0.00350 -0.00912 -3.00354 D31 1.24917 0.00139 -0.00376 -0.00478 -0.00854 1.24063 D32 -2.92879 0.00018 -0.00449 -0.00566 -0.01015 -2.93894 D33 -0.86733 0.00032 -0.00527 -0.00511 -0.01035 -0.87768 D34 -2.94593 0.00125 -0.00417 -0.00277 -0.00693 -2.95286 D35 -0.84070 0.00003 -0.00490 -0.00365 -0.00855 -0.84925 D36 1.22076 0.00018 -0.00568 -0.00309 -0.00875 1.21201 D37 -1.06918 0.00018 -0.00036 -0.00305 -0.00343 -1.07261 D38 3.10474 -0.00051 0.00041 -0.00120 -0.00077 3.10397 D39 1.05730 0.00025 0.00087 -0.00312 -0.00224 1.05506 D40 -1.41819 0.00362 -0.00515 0.00062 -0.00451 -1.42271 D41 0.83708 -0.00332 -0.00193 0.00178 -0.00011 0.83697 D42 2.81182 -0.00049 -0.00109 0.00048 -0.00059 2.81124 D43 2.81398 0.00430 -0.00388 0.00017 -0.00371 2.81027 D44 -1.21393 -0.00264 -0.00066 0.00133 0.00068 -1.21324 D45 0.76081 0.00019 0.00018 0.00003 0.00021 0.76103 D46 0.68814 0.00395 -0.00215 -0.00025 -0.00241 0.68573 D47 2.94341 -0.00298 0.00107 0.00091 0.00199 2.94540 D48 -1.36503 -0.00016 0.00191 -0.00039 0.00152 -1.36352 D49 -2.99823 0.00091 0.02432 0.00093 0.02528 -2.97295 D50 -0.87362 -0.00098 0.02331 0.00123 0.02451 -0.84911 D51 1.24442 0.00040 0.02239 0.00170 0.02410 1.26853 D52 -2.93328 -0.00418 0.01773 0.00601 0.02373 -2.90954 D53 -0.91108 -0.00229 0.01757 0.00385 0.02140 -0.88968 D54 1.20553 0.00158 0.01592 0.00415 0.02004 1.22557 D55 1.10094 -0.00593 0.01315 0.00632 0.01949 1.12043 D56 3.12313 -0.00404 0.01299 0.00417 0.01716 3.14029 D57 -1.04344 -0.00017 0.01134 0.00446 0.01580 -1.02764 D58 -0.85983 -0.00118 0.01387 0.00658 0.02047 -0.83936 D59 1.16236 0.00070 0.01371 0.00442 0.01814 1.18050 D60 -3.00421 0.00457 0.01206 0.00472 0.01678 -2.98743 D61 -0.92798 -0.00013 0.00782 0.00151 0.00941 -0.91856 D62 1.34801 0.00694 0.01244 0.00127 0.01376 1.36177 D63 -2.94969 0.00037 0.00929 0.00163 0.01098 -2.93871 D64 -1.84852 0.00782 0.02119 0.01129 0.03247 -1.81605 D65 2.37218 0.00542 0.02095 0.01227 0.03323 2.40541 D66 0.31217 0.00021 0.02265 0.01287 0.03551 0.34768 D67 2.85199 0.00246 -0.00476 -0.00088 -0.00571 2.84628 D68 0.99955 0.00226 -0.00543 -0.00142 -0.00679 0.99276 D69 -1.28180 0.00676 -0.00455 -0.00167 -0.00621 -1.28801 D70 2.29167 -0.00622 -0.01845 -0.01472 -0.03316 2.25850 D71 0.02771 -0.00085 -0.01899 -0.01613 -0.03524 -0.00753 D72 -2.10705 -0.00314 -0.02156 -0.01301 -0.03446 -2.14150 D73 -1.58331 0.00250 -0.00922 -0.00608 -0.01532 -1.59864 D74 0.66201 -0.00049 -0.00510 -0.00512 -0.01029 0.65172 D75 2.85394 0.00031 -0.00716 -0.00435 -0.01142 2.84252 D76 2.78333 0.00251 0.01127 0.01569 0.02697 2.81030 D77 -1.57044 0.00022 0.01490 0.01766 0.03256 -1.53788 D78 0.64515 -0.00086 0.00924 0.01886 0.02809 0.67325 D79 1.66006 0.00298 0.00740 0.01028 0.01767 1.67774 D80 -2.70665 -0.00096 0.01093 0.00663 0.01756 -2.68909 D81 -0.48930 -0.00139 0.00909 0.00960 0.01869 -0.47061 D82 -1.56225 0.00248 0.01391 -0.00567 0.00815 -1.55409 D83 2.88027 0.00163 0.01396 -0.00596 0.00805 2.88832 D84 0.69291 -0.00021 0.01345 -0.00649 0.00700 0.69991 Item Value Threshold Converged? Maximum Force 0.024673 0.002500 NO RMS Force 0.003935 0.001667 NO Maximum Displacement 0.098533 0.010000 NO RMS Displacement 0.018835 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534561 0.000000 3 C 2.497828 1.548596 0.000000 4 C 2.890266 2.536884 1.536917 0.000000 5 C 2.420434 2.939159 2.557516 1.541155 0.000000 6 C 3.140629 3.879463 3.321838 2.588903 1.533167 7 O 1.411550 2.400615 3.742003 4.161632 3.598785 8 O 2.461868 1.405441 2.444151 3.060992 3.594731 9 O 2.957877 2.471435 1.425900 2.362428 2.990671 10 O 3.534848 2.948240 2.363708 1.433823 2.446656 11 O 1.424044 2.448037 2.880920 2.457985 1.427983 12 O 3.810682 4.896340 4.626339 3.806176 2.412646 13 P 3.989860 5.351995 5.439098 4.963626 3.539957 14 O 4.427991 5.898821 6.259825 5.681282 4.157182 15 O 3.421266 4.757942 5.008715 4.974730 3.786883 16 O 5.536711 6.826084 6.717737 6.160376 4.803537 17 P 2.632793 3.934590 5.125320 5.371694 4.431400 18 O 3.819757 4.785476 6.187573 6.624300 5.864557 19 O 3.087261 4.363246 5.354778 5.791977 4.870670 20 O 3.331194 4.746020 5.737171 5.578820 4.364551 21 H 1.096665 2.166844 2.765199 3.286227 2.726338 22 H 2.138915 1.097848 2.173570 3.478565 3.907219 23 H 3.443766 2.161610 1.098104 2.149449 3.481614 24 H 3.844151 3.477654 2.155676 1.099169 2.172122 25 H 3.285975 3.818695 3.462355 2.148739 1.098499 26 H 4.089908 4.573150 3.678439 2.777480 2.166410 27 H 2.922416 3.653006 3.169120 2.958209 2.194475 28 H 2.721239 1.923690 2.495193 2.597779 3.162700 29 H 3.301693 2.648770 1.960427 3.219831 3.862482 30 H 4.048104 3.744982 3.217959 1.970961 2.529333 31 H 3.896367 5.395252 5.981791 5.524800 4.057911 32 H 5.963487 7.292909 7.282765 6.881683 5.550366 33 H 4.329160 5.264880 6.681765 6.980450 6.190124 34 H 3.115463 4.489820 5.223200 5.503397 4.454334 6 7 8 9 10 6 C 0.000000 7 O 4.345159 0.000000 8 O 4.854571 2.791949 0.000000 9 O 3.050398 4.276933 3.694194 0.000000 10 O 3.807266 4.508966 2.766106 3.580127 0.000000 11 O 2.462035 2.269609 2.992192 3.470939 2.989812 12 O 1.441978 4.698414 5.761865 4.419824 4.800931 13 P 2.650111 4.522846 6.297165 5.103196 5.969344 14 O 3.754299 4.554880 6.575824 6.218677 6.395591 15 O 2.960732 3.897811 5.872225 4.492444 6.089858 16 O 3.617154 6.116201 7.828700 6.184513 7.236331 17 P 4.818770 1.622410 4.400312 5.399695 5.838056 18 O 6.373800 2.487629 4.978158 6.557684 6.912067 19 O 4.807415 2.571387 5.207429 5.210645 6.569951 20 O 4.733070 2.617841 5.082501 6.081608 5.952722 21 H 2.877088 2.060353 3.382507 2.654909 4.250906 22 H 4.617933 2.684941 2.013763 2.682164 3.951728 23 H 4.309003 4.539668 2.597378 2.096554 2.489965 24 H 2.699077 5.179676 4.066737 2.511674 2.086738 25 H 2.113694 4.252068 4.182484 4.016910 2.556168 26 H 1.093994 5.363953 5.506308 3.300408 3.990374 27 H 1.089594 4.143584 4.849928 2.518511 4.307813 28 H 4.582178 3.204830 0.976247 3.865169 1.965070 29 H 3.906646 4.453370 3.882633 0.969870 4.294369 30 H 3.875207 4.952150 3.517733 4.308596 0.970339 31 H 3.976326 3.774859 5.958721 6.094744 6.115004 32 H 4.359342 6.424930 8.349282 6.657374 7.996688 33 H 6.827638 2.955739 5.236566 7.196336 7.102360 34 H 4.123845 3.006932 5.475433 4.917548 6.426470 11 12 13 14 15 11 O 0.000000 12 O 2.907547 0.000000 13 P 3.440687 1.605195 0.000000 14 O 3.702742 2.565684 1.578655 0.000000 15 O 3.449021 2.608478 1.500663 2.608740 0.000000 16 O 4.967234 2.468230 1.610630 2.506630 2.609419 17 P 3.098489 4.720429 4.031909 3.739762 3.410135 18 O 4.474441 6.320102 5.575002 5.141653 4.864941 19 O 3.803407 4.739693 3.753535 3.898047 2.649617 20 O 3.122324 4.250264 3.552994 2.734869 3.503396 21 H 2.075456 3.556404 3.521245 4.263681 2.648871 22 H 3.365016 5.642936 5.900068 6.517312 5.052504 23 H 3.842388 5.645052 6.527162 7.327903 6.095314 24 H 3.386583 3.989989 5.310789 6.197194 5.409080 25 H 1.995201 2.504689 3.805348 4.142780 4.412200 26 H 3.394974 2.039365 3.428213 4.581130 3.855646 27 H 2.758215 2.095825 2.708983 4.025846 2.459964 28 H 2.757620 5.450348 6.179103 6.397619 5.985626 29 H 4.117737 5.212742 5.700763 6.820809 4.871230 30 H 3.180158 4.657946 5.931992 6.226265 6.286687 31 H 3.277396 3.047923 2.178121 1.007194 2.752468 32 H 5.574625 3.323768 2.153261 2.913266 2.704840 33 H 4.767206 6.683200 5.999743 5.338586 5.493302 34 H 3.600513 3.945519 2.853742 3.238982 1.667890 16 17 18 19 20 16 O 0.000000 17 P 5.527236 0.000000 18 O 7.006303 1.601722 0.000000 19 O 5.046118 1.584703 2.476460 0.000000 20 O 4.973393 1.493981 2.600853 2.624094 0.000000 21 H 4.962773 2.793480 4.069225 2.643129 3.590468 22 H 7.341238 4.132594 4.747291 4.312814 5.212106 23 H 7.779578 6.028983 6.946934 6.310016 6.689802 24 H 6.283160 6.311114 7.626045 6.579850 6.470124 25 H 4.945749 4.952153 6.371485 5.577806 4.571858 26 H 4.021823 5.910196 7.458272 5.861386 5.791543 27 H 3.678257 4.593095 6.097602 4.274177 4.796811 28 H 7.674875 4.721932 5.455518 5.639406 5.130937 29 H 6.782259 5.586540 6.580503 5.257647 6.467663 30 H 7.121649 6.124112 7.257312 6.945128 6.000154 31 H 3.407080 2.862320 4.210612 3.303329 1.734917 32 H 0.971605 5.664823 7.040831 4.969820 5.206618 33 H 7.431809 2.143493 0.971130 3.304946 2.645818 34 H 4.080390 2.157985 3.370687 1.003887 2.757922 21 22 23 24 25 21 H 0.000000 22 H 2.421269 0.000000 23 H 3.783727 2.554458 0.000000 24 H 4.032763 4.292910 2.526128 0.000000 25 H 3.711574 4.854809 4.244309 2.600286 0.000000 26 H 3.833824 5.311656 4.506915 2.439894 2.490963 27 H 2.311984 4.162466 4.193004 3.105055 3.047053 28 H 3.703685 2.806876 2.655838 3.606392 3.545294 29 H 2.908939 2.447517 2.350781 3.414401 4.915606 30 H 4.770552 4.799319 3.432909 2.419489 2.208609 31 H 3.883633 5.987006 7.026704 6.197938 4.108366 32 H 5.287145 7.693255 8.356389 7.039882 5.788909 33 H 4.743304 5.347294 7.408051 8.016263 6.553382 34 H 2.468339 4.567294 6.252047 6.176905 5.147814 26 27 28 29 30 26 H 0.000000 27 H 1.773370 0.000000 28 H 5.148954 4.792355 0.000000 29 H 4.205151 3.217799 4.262634 0.000000 30 H 3.980509 4.583967 2.616881 5.104653 0.000000 31 H 4.929236 4.189689 5.838838 6.636585 6.007355 32 H 4.815785 4.225519 8.288148 7.150254 7.946286 33 H 7.905450 6.686253 5.612836 7.289314 7.359063 34 H 5.144860 3.575210 5.792671 5.075877 6.739383 31 32 33 34 31 H 0.000000 32 H 3.735671 0.000000 33 H 4.352927 7.516162 0.000000 34 H 2.864208 4.007378 4.108852 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.004434 0.759552 0.303538 2 6 0 2.508991 0.844753 0.593236 3 6 0 3.041988 -0.592560 0.812768 4 6 0 2.683763 -1.490726 -0.381840 5 6 0 1.188309 -1.413590 -0.746294 6 6 0 0.271933 -2.288747 0.116814 7 8 0 0.522789 2.047101 -0.016940 8 8 0 3.237400 1.519719 -0.401303 9 8 0 2.458887 -1.217745 1.953963 10 8 0 3.492696 -1.019667 -1.467924 11 8 0 0.733662 -0.062349 -0.827418 12 8 0 -1.018588 -2.362422 -0.522270 13 15 0 -2.261930 -1.516373 0.038938 14 8 0 -2.890138 -0.735704 -1.180924 15 8 0 -1.946601 -0.689313 1.250766 16 8 0 -3.316074 -2.702860 0.313087 17 15 0 -1.073268 2.335052 -0.060540 18 8 0 -1.096597 3.935354 0.002727 19 8 0 -1.643437 1.940449 1.364408 20 8 0 -1.768046 1.757407 -1.250326 21 1 0 0.478363 0.374545 1.185407 22 1 0 2.635451 1.422845 1.517946 23 1 0 4.136378 -0.546594 0.890423 24 1 0 2.948842 -2.527833 -0.132210 25 1 0 1.073282 -1.785923 -1.773347 26 1 0 0.655922 -3.312594 0.150186 27 1 0 0.181624 -1.917813 1.137337 28 1 0 3.291861 0.911135 -1.162695 29 1 0 2.691780 -0.697697 2.738794 30 1 0 3.195602 -1.451015 -2.284767 31 1 0 -2.500060 0.185258 -1.299702 32 1 0 -4.010069 -2.407613 0.925636 33 1 0 -1.167389 4.308947 -0.890867 34 1 0 -1.907761 0.972318 1.389797 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3557981 0.2766177 0.1863415 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2350.8971269365 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.60568877 A.U. after 11 cycles Convg = 0.5102D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.021857537 RMS 0.003649822 Step number 32 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.56D+00 RLast= 1.69D-01 DXMaxT set to 2.39D-01 Eigenvalues --- 0.00146 0.00578 0.00683 0.00908 0.01045 Eigenvalues --- 0.01169 0.01323 0.01569 0.02136 0.03016 Eigenvalues --- 0.03633 0.03785 0.04219 0.04519 0.04759 Eigenvalues --- 0.04884 0.05019 0.05208 0.05362 0.05606 Eigenvalues --- 0.05773 0.05835 0.06178 0.06499 0.06783 Eigenvalues --- 0.07030 0.07250 0.07381 0.07603 0.09009 Eigenvalues --- 0.10296 0.10601 0.11728 0.12082 0.12991 Eigenvalues --- 0.13844 0.14052 0.14751 0.15199 0.15599 Eigenvalues --- 0.15987 0.16002 0.16019 0.16095 0.16126 Eigenvalues --- 0.16379 0.16494 0.16729 0.17832 0.18188 Eigenvalues --- 0.19439 0.19782 0.21520 0.21658 0.21763 Eigenvalues --- 0.23516 0.24511 0.25722 0.26366 0.26961 Eigenvalues --- 0.27218 0.28260 0.29793 0.34110 0.34303 Eigenvalues --- 0.34343 0.34380 0.34405 0.34412 0.34804 Eigenvalues --- 0.36331 0.38413 0.41347 0.41562 0.42393 Eigenvalues --- 0.42769 0.51415 0.51551 0.51630 0.54964 Eigenvalues --- 0.56654 0.68863 0.74423 0.76459 0.77153 Eigenvalues --- 0.78810 0.84049 0.89826 0.97591 0.99396 Eigenvalues --- 1.00381 1.01447 1.02956 1.06826 1.15067 Eigenvalues --- 4.018501000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.27008 -0.23374 -1.39027 0.55109 0.29447 DIIS coeff's: -0.68551 0.11218 -0.04436 0.39451 -0.34201 DIIS coeff's: 0.21298 -0.02169 -0.24917 0.19221 0.02922 DIIS coeff's: -0.16989 0.15879 0.19502 -0.27389 Cosine: 0.752 > 0.000 Length: 1.164 GDIIS step was calculated using 19 of the last 20 vectors. Maximum step size ( 0.239) exceeded in Quadratic search. -- Step size scaled by 0.478 Iteration 1 RMS(Cart)= 0.03415554 RMS(Int)= 0.00055520 Iteration 2 RMS(Cart)= 0.00153776 RMS(Int)= 0.00002301 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.00002299 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002299 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89990 0.00079 0.00014 0.00034 0.00047 2.90037 R2 2.66744 -0.00357 -0.00039 -0.00029 -0.00068 2.66676 R3 2.69105 -0.00254 0.00143 0.00014 0.00153 2.69258 R4 2.07240 0.00004 -0.00016 0.00003 -0.00014 2.07226 R5 2.92642 0.00192 -0.00081 -0.00012 -0.00090 2.92552 R6 2.65590 0.00050 -0.00001 0.00027 0.00026 2.65616 R7 2.07463 0.00015 -0.00012 -0.00004 -0.00016 2.07447 R8 2.90435 0.00102 -0.00085 -0.00025 -0.00106 2.90329 R9 2.69456 -0.00015 -0.00017 0.00015 -0.00002 2.69454 R10 2.07512 0.00005 -0.00017 0.00004 -0.00013 2.07499 R11 2.91236 -0.00095 -0.00068 0.00058 -0.00009 2.91227 R12 2.70953 -0.00051 0.00037 -0.00004 0.00033 2.70987 R13 2.07713 0.00012 -0.00010 0.00003 -0.00006 2.07706 R14 2.89727 -0.00389 0.00004 -0.00074 -0.00070 2.89656 R15 2.69850 -0.00565 -0.00023 -0.00012 -0.00038 2.69812 R16 2.07586 0.00000 0.00028 0.00008 0.00036 2.07622 R17 2.72494 -0.00024 0.00230 0.00015 0.00246 2.72740 R18 2.06735 -0.00003 -0.00035 -0.00004 -0.00039 2.06696 R19 2.05903 0.00000 -0.00016 0.00004 -0.00012 2.05891 R20 3.06591 0.00178 0.00022 -0.00014 0.00008 3.06599 R21 1.84484 -0.00073 -0.00049 -0.00014 -0.00062 1.84422 R22 1.83279 0.00000 -0.00004 0.00003 -0.00002 1.83277 R23 1.83368 -0.00005 -0.00003 0.00002 -0.00000 1.83367 R24 3.03338 -0.00095 0.00263 0.00024 0.00287 3.03625 R25 2.98323 0.00224 -0.00069 -0.00011 -0.00080 2.98243 R26 2.83584 -0.00015 0.00162 -0.00016 0.00146 2.83730 R27 3.04365 -0.00172 -0.00024 -0.00086 -0.00110 3.04255 R28 1.90332 -0.00104 0.00210 -0.00027 0.00183 1.90515 R29 1.83607 -0.00012 0.00016 -0.00025 -0.00009 1.83598 R30 3.02682 -0.00064 -0.00050 -0.00055 -0.00105 3.02576 R31 2.99465 -0.00024 -0.00073 -0.00063 -0.00136 2.99329 R32 2.82322 0.00213 0.00086 -0.00011 0.00076 2.82397 R33 1.83517 -0.00022 0.00022 -0.00027 -0.00005 1.83512 R34 1.89707 -0.00070 0.00219 0.00012 0.00231 1.89938 A1 1.90367 0.01182 -0.00153 0.00040 -0.00110 1.90257 A2 1.94808 -0.00028 0.00235 0.00004 0.00230 1.95038 A3 1.91560 -0.00211 0.00059 -0.00028 0.00032 1.91592 A4 1.85591 -0.00742 -0.00175 0.00054 -0.00116 1.85475 A5 1.91678 -0.00438 0.00134 -0.00031 0.00101 1.91779 A6 1.92282 0.00229 -0.00106 -0.00036 -0.00141 1.92142 A7 1.88881 -0.00280 -0.00021 0.00004 -0.00020 1.88861 A8 1.98364 0.00109 0.00191 0.00066 0.00257 1.98622 A9 1.87673 0.00033 -0.00115 -0.00038 -0.00152 1.87521 A10 1.94730 0.00174 0.00069 -0.00018 0.00045 1.94776 A11 1.90676 0.00015 0.00020 -0.00003 0.00014 1.90690 A12 1.85819 -0.00051 -0.00147 -0.00013 -0.00161 1.85658 A13 1.93049 0.00149 -0.00052 -0.00047 -0.00099 1.92951 A14 1.96022 -0.00162 -0.00046 0.00088 0.00044 1.96065 A15 1.89040 0.00078 0.00030 0.00015 0.00044 1.89084 A16 1.84475 -0.00014 -0.00092 0.00002 -0.00090 1.84384 A17 1.88780 -0.00063 0.00080 0.00027 0.00106 1.88886 A18 1.94906 0.00016 0.00082 -0.00088 -0.00006 1.94900 A19 1.96138 -0.00206 0.00002 -0.00020 -0.00022 1.96117 A20 1.83928 0.00125 0.00012 0.00009 0.00021 1.83950 A21 1.89511 0.00022 0.00060 0.00003 0.00061 1.89573 A22 1.93037 -0.00068 -0.00000 0.00003 0.00003 1.93040 A23 1.91234 0.00166 -0.00069 0.00031 -0.00042 1.91192 A24 1.92405 -0.00042 0.00007 -0.00027 -0.00019 1.92386 A25 2.00235 0.01144 0.00128 -0.00001 0.00124 2.00358 A26 1.94952 0.00287 0.00256 0.00045 0.00294 1.95247 A27 1.88151 -0.00241 -0.00226 0.00009 -0.00213 1.87938 A28 1.96256 -0.01382 0.00114 -0.00003 0.00109 1.96365 A29 1.84448 -0.00090 -0.00284 -0.00057 -0.00341 1.84107 A30 1.80727 0.00211 -0.00063 0.00002 -0.00059 1.80668 A31 1.89081 -0.01847 0.00512 0.00010 0.00520 1.89601 A32 1.91941 0.00663 -0.00088 -0.00061 -0.00149 1.91793 A33 1.96328 0.00175 -0.00003 0.00021 0.00016 1.96344 A34 1.85442 0.00750 -0.00491 0.00007 -0.00486 1.84956 A35 1.93726 0.00477 0.00001 -0.00024 -0.00026 1.93700 A36 1.89560 -0.00167 0.00045 0.00045 0.00090 1.89650 A37 2.09864 -0.02186 -0.00179 -0.00057 -0.00236 2.09627 A38 1.85607 0.00135 0.00192 0.00048 0.00240 1.85847 A39 1.89056 -0.00009 0.00008 0.00008 0.00016 1.89072 A40 1.89533 0.00005 -0.00043 0.00031 -0.00013 1.89521 A41 2.02694 0.00015 0.00490 0.00029 0.00503 2.03197 A42 2.10754 -0.00164 -0.01354 0.00022 -0.01332 2.09422 A43 1.87415 -0.00352 0.00780 0.00220 0.01000 1.88414 A44 1.99331 0.00140 0.00004 -0.00025 -0.00025 1.99306 A45 1.74994 0.00181 -0.00593 -0.00152 -0.00746 1.74248 A46 2.02091 -0.00239 -0.00234 -0.00086 -0.00323 2.01768 A47 1.80839 0.00313 0.00029 0.00024 0.00055 1.80895 A48 1.98895 0.00012 0.00012 0.00023 0.00032 1.98927 A49 1.97054 -0.00125 0.00149 0.00158 0.00307 1.97361 A50 1.92938 0.00011 -0.00002 0.00106 0.00103 1.93041 A51 1.76256 0.00147 0.00031 0.00053 0.00084 1.76340 A52 1.86042 -0.00386 0.00158 -0.00028 0.00132 1.86174 A53 1.99355 0.00189 -0.00070 -0.00003 -0.00071 1.99284 A54 1.78036 0.00079 0.00191 0.00099 0.00286 1.78321 A55 1.99433 0.00149 -0.00159 -0.00093 -0.00257 1.99177 A56 2.04036 -0.00168 -0.00097 -0.00009 -0.00105 2.03932 A57 1.92738 -0.00010 -0.00113 0.00034 -0.00080 1.92658 A58 1.93651 0.00128 -0.00415 0.00118 -0.00297 1.93353 D1 -3.05129 -0.00014 0.00582 -0.00115 0.00468 -3.04660 D2 -0.87790 0.00076 0.00780 -0.00089 0.00693 -0.87097 D3 1.17413 0.00098 0.00635 -0.00092 0.00544 1.17957 D4 -1.00573 -0.00206 0.00413 -0.00021 0.00393 -1.00180 D5 1.16766 -0.00115 0.00611 0.00005 0.00618 1.17384 D6 -3.06351 -0.00093 0.00466 0.00002 0.00469 -3.05882 D7 1.13122 -0.00080 0.00478 -0.00084 0.00393 1.13516 D8 -2.97857 0.00010 0.00676 -0.00059 0.00618 -2.97239 D9 -0.92655 0.00033 0.00531 -0.00062 0.00469 -0.92186 D10 -2.91260 0.00293 -0.01440 0.00043 -0.01400 -2.92660 D11 1.26747 0.00109 -0.01534 -0.00015 -0.01546 1.25201 D12 -0.81266 0.00499 -0.01381 0.00014 -0.01367 -0.82632 D13 1.02588 0.00282 -0.01333 -0.00143 -0.01475 1.01113 D14 3.10009 0.01240 -0.01494 -0.00059 -0.01553 3.08456 D15 -1.10693 0.00409 -0.01493 -0.00084 -0.01575 -1.12268 D16 0.94916 0.00052 0.00484 0.00135 0.00616 0.95532 D17 -1.10725 0.00075 0.00662 0.00107 0.00767 -1.09958 D18 3.01521 0.00108 0.00566 0.00149 0.00714 3.02235 D19 -1.24574 -0.00005 0.00210 0.00060 0.00270 -1.24304 D20 2.98104 0.00018 0.00388 0.00032 0.00421 2.98525 D21 0.82031 0.00051 0.00293 0.00074 0.00368 0.82399 D22 2.98763 -0.00057 0.00343 0.00089 0.00432 2.99195 D23 0.93122 -0.00034 0.00521 0.00061 0.00583 0.93705 D24 -1.22951 -0.00000 0.00426 0.00103 0.00530 -1.22421 D25 -1.29416 0.00063 0.04128 -0.00308 0.03818 -1.25598 D26 0.84738 -0.00091 0.04293 -0.00268 0.04021 0.88759 D27 2.92629 -0.00007 0.04249 -0.00290 0.03964 2.96593 D28 -0.88523 0.00253 -0.00442 -0.00096 -0.00539 -0.89061 D29 1.21838 0.00135 -0.00436 -0.00098 -0.00534 1.21304 D30 -3.00354 0.00162 -0.00389 -0.00124 -0.00514 -3.00868 D31 1.24063 0.00132 -0.00582 -0.00015 -0.00597 1.23467 D32 -2.93894 0.00014 -0.00575 -0.00017 -0.00592 -2.94486 D33 -0.87768 0.00042 -0.00529 -0.00043 -0.00572 -0.88340 D34 -2.95286 0.00111 -0.00495 -0.00103 -0.00599 -2.95885 D35 -0.84925 -0.00007 -0.00489 -0.00105 -0.00594 -0.85519 D36 1.21201 0.00020 -0.00443 -0.00131 -0.00574 1.20627 D37 -1.07261 0.00024 -0.00425 -0.00136 -0.00559 -1.07820 D38 3.10397 -0.00056 -0.00274 -0.00130 -0.00406 3.09991 D39 1.05506 0.00020 -0.00358 -0.00118 -0.00475 1.05031 D40 -1.42271 0.00377 -0.00970 -0.00054 -0.01024 -1.43295 D41 0.83697 -0.00295 -0.00466 -0.00018 -0.00484 0.83213 D42 2.81124 -0.00031 -0.00536 0.00013 -0.00524 2.80599 D43 2.81027 0.00396 -0.00985 -0.00054 -0.01039 2.79988 D44 -1.21324 -0.00276 -0.00481 -0.00018 -0.00499 -1.21823 D45 0.76103 -0.00012 -0.00551 0.00013 -0.00539 0.75564 D46 0.68573 0.00383 -0.00948 -0.00042 -0.00990 0.67583 D47 2.94540 -0.00289 -0.00443 -0.00007 -0.00450 2.94091 D48 -1.36352 -0.00025 -0.00514 0.00024 -0.00490 -1.36841 D49 -2.97295 0.00085 0.00176 0.00107 0.00282 -2.97013 D50 -0.84911 -0.00125 0.00180 0.00090 0.00270 -0.84641 D51 1.26853 0.00011 0.00094 0.00112 0.00207 1.27060 D52 -2.90954 -0.00452 0.02571 0.00237 0.02809 -2.88146 D53 -0.88968 -0.00236 0.02222 0.00218 0.02440 -0.86529 D54 1.22557 0.00136 0.02215 0.00246 0.02461 1.25018 D55 1.12043 -0.00614 0.01994 0.00178 0.02173 1.14216 D56 3.14029 -0.00398 0.01645 0.00158 0.01804 -3.12485 D57 -1.02764 -0.00026 0.01638 0.00187 0.01825 -1.00939 D58 -0.83936 -0.00159 0.02174 0.00209 0.02383 -0.81552 D59 1.18050 0.00056 0.01825 0.00190 0.02014 1.20065 D60 -2.98743 0.00429 0.01818 0.00218 0.02035 -2.96708 D61 -0.91856 -0.00053 0.01335 0.00145 0.01483 -0.90373 D62 1.36177 0.00581 0.01832 0.00180 0.02015 1.38192 D63 -2.93871 -0.00020 0.01517 0.00113 0.01631 -2.92240 D64 -1.81605 0.00722 0.06367 0.00285 0.06650 -1.74955 D65 2.40541 0.00486 0.06469 0.00348 0.06820 2.47361 D66 0.34768 -0.00011 0.06709 0.00303 0.07011 0.41779 D67 2.84628 0.00219 -0.00415 -0.00201 -0.00616 2.84013 D68 0.99276 0.00191 -0.00670 -0.00320 -0.00994 0.98281 D69 -1.28801 0.00597 -0.00632 -0.00281 -0.00909 -1.29711 D70 2.25850 -0.00617 -0.06361 -0.00479 -0.06836 2.19015 D71 -0.00753 -0.00108 -0.06702 -0.00530 -0.07232 -0.07985 D72 -2.14150 -0.00309 -0.06327 -0.00447 -0.06779 -2.20930 D73 -1.59864 0.00230 -0.03549 -0.00271 -0.03820 -1.63683 D74 0.65172 -0.00076 -0.03053 -0.00181 -0.03234 0.61938 D75 2.84252 0.00026 -0.03169 -0.00188 -0.03358 2.80895 D76 2.81030 0.00237 0.01523 0.01019 0.02544 2.83575 D77 -1.53788 0.00010 0.02172 0.01212 0.03382 -1.50406 D78 0.67325 -0.00054 0.01900 0.01136 0.03035 0.70360 D79 1.67774 0.00273 0.02161 0.00427 0.02589 1.70362 D80 -2.68909 -0.00071 0.02394 0.00441 0.02835 -2.66075 D81 -0.47061 -0.00134 0.02309 0.00445 0.02754 -0.44307 D82 -1.55409 0.00201 0.04903 -0.00193 0.04709 -1.50700 D83 2.88832 0.00129 0.04747 -0.00278 0.04472 2.93305 D84 0.69991 -0.00018 0.04878 -0.00230 0.04646 0.74636 Item Value Threshold Converged? Maximum Force 0.021858 0.002500 NO RMS Force 0.003650 0.001667 NO Maximum Displacement 0.151933 0.010000 NO RMS Displacement 0.034955 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534812 0.000000 3 C 2.497465 1.548117 0.000000 4 C 2.891937 2.535165 1.536357 0.000000 5 C 2.424738 2.939872 2.556826 1.541108 0.000000 6 C 3.157545 3.891750 3.328150 2.589574 1.532796 7 O 1.411188 2.399593 3.740453 4.159306 3.599784 8 O 2.464257 1.405578 2.444232 3.058156 3.595520 9 O 2.953366 2.471382 1.425887 2.361154 2.985317 10 O 3.534119 2.943371 2.363581 1.434000 2.446781 11 O 1.424855 2.450812 2.881282 2.460229 1.427783 12 O 3.852140 4.925989 4.641054 3.807449 2.417892 13 P 3.978054 5.341825 5.429876 4.936203 3.500194 14 O 4.378961 5.842247 6.205886 5.608661 4.081894 15 O 3.401198 4.750257 5.002913 4.951385 3.747099 16 O 5.534331 6.834719 6.739329 6.165545 4.790125 17 P 2.630748 3.934568 5.123812 5.365911 4.426165 18 O 3.817993 4.787191 6.187676 6.621216 5.862304 19 O 3.080984 4.368324 5.355807 5.784325 4.856611 20 O 3.332768 4.742771 5.733867 5.570758 4.360078 21 H 1.096592 2.167248 2.767097 3.293624 2.737294 22 H 2.137931 1.097763 2.173190 3.477366 3.908601 23 H 3.444064 2.161467 1.098038 2.149698 3.481984 24 H 3.846831 3.476773 2.155616 1.099135 2.171749 25 H 3.287291 3.815082 3.460014 2.147234 1.098690 26 H 4.097940 4.571834 3.669591 2.767292 2.164846 27 H 2.938206 3.674798 3.189371 2.970228 2.194212 28 H 2.707869 1.925214 2.513946 2.607401 3.157237 29 H 3.299215 2.651456 1.960516 3.218693 3.859108 30 H 4.046461 3.739437 3.217472 1.971033 2.528325 31 H 3.836316 5.325936 5.916823 5.447591 3.984687 32 H 5.956092 7.304984 7.316393 6.894711 5.537498 33 H 4.339465 5.279664 6.694085 6.988941 6.197740 34 H 3.074202 4.456038 5.183148 5.457619 4.406226 6 7 8 9 10 6 C 0.000000 7 O 4.361614 0.000000 8 O 4.863631 2.790361 0.000000 9 O 3.053851 4.274433 3.694772 0.000000 10 O 3.806039 4.501393 2.758673 3.580132 0.000000 11 O 2.462453 2.268988 3.001057 3.461869 2.995474 12 O 1.443278 4.744853 5.786487 4.431719 4.798250 13 P 2.642498 4.509260 6.271847 5.110904 5.925749 14 O 3.730656 4.503899 6.495544 6.190996 6.296133 15 O 2.947729 3.877915 5.853354 4.501083 6.055030 16 O 3.635875 6.099269 7.819068 6.227910 7.221024 17 P 4.832158 1.622453 4.397137 5.398912 5.825094 18 O 6.387395 2.488093 4.979680 6.556777 6.903371 19 O 4.810661 2.572109 5.210941 5.211651 6.557581 20 O 4.749801 2.617605 5.071042 6.082402 5.932976 21 H 2.905921 2.060700 3.383941 2.652431 4.254916 22 H 4.633808 2.685136 2.012635 2.684668 3.946652 23 H 4.312904 4.538660 2.599306 2.096449 2.493338 24 H 2.696516 5.178915 4.063388 2.513200 2.086734 25 H 2.110887 4.247949 4.176853 4.012721 2.552209 26 H 1.093786 5.373381 5.502080 3.290125 3.980189 27 H 1.089531 4.158185 4.868523 2.537064 4.317555 28 H 4.583035 3.175695 0.975917 3.879130 1.974512 29 H 3.913106 4.454627 3.886204 0.969861 4.294464 30 H 3.870040 4.942559 3.509342 4.307830 0.970339 31 H 3.956551 3.712264 5.867197 6.053957 6.012106 32 H 4.387086 6.393795 8.337589 6.721766 7.983641 33 H 6.846473 2.968320 5.253555 7.205107 7.106804 34 H 4.096232 2.983551 5.442670 4.878098 6.377641 11 12 13 14 15 11 O 0.000000 12 O 2.926605 0.000000 13 P 3.387260 1.606712 0.000000 14 O 3.610640 2.575971 1.578234 0.000000 15 O 3.389970 2.610197 1.501436 2.606385 0.000000 16 O 4.927941 2.461236 1.610050 2.506387 2.609837 17 P 3.086107 4.767774 4.019633 3.706189 3.386952 18 O 4.468755 6.367111 5.563250 5.110469 4.845390 19 O 3.778520 4.773453 3.752531 3.895342 2.637015 20 O 3.111131 4.301592 3.532561 2.687996 3.473731 21 H 2.075112 3.612173 3.540380 4.255390 2.654071 22 H 3.366238 5.679368 5.905815 6.479964 5.062008 23 H 3.846398 5.655501 6.516806 7.269394 6.091147 24 H 3.387505 3.981200 5.291366 6.136414 5.394095 25 H 1.994716 2.497576 3.748679 4.044931 4.361803 26 H 3.394186 2.036713 3.439337 4.575342 3.856562 27 H 2.751510 2.096729 2.708299 4.010538 2.451206 28 H 2.748339 5.454333 6.123611 6.276795 5.939643 29 H 4.111453 5.231472 5.719612 6.805410 4.893216 30 H 3.184241 4.646132 5.876083 6.113487 6.241377 31 H 3.182285 3.078643 2.180523 1.008163 2.743163 32 H 5.525467 3.322050 2.153405 2.897488 2.714906 33 H 4.774114 6.731109 5.976568 5.289116 5.464051 34 H 3.542159 3.959708 2.857320 3.261780 1.648056 16 17 18 19 20 16 O 0.000000 17 P 5.494856 0.000000 18 O 6.969316 1.601165 0.000000 19 O 5.022489 1.583983 2.478327 0.000000 20 O 4.926286 1.494381 2.598556 2.622967 0.000000 21 H 4.989595 2.796678 4.066233 2.639220 3.604403 22 H 7.364798 4.137958 4.752297 4.328338 5.214670 23 H 7.802403 6.028174 6.948504 6.313470 6.685549 24 H 6.303398 6.307848 7.624617 6.574767 6.465431 25 H 4.913383 4.940272 6.363125 5.557490 4.558421 26 H 4.073716 5.921914 7.468989 5.864633 5.810706 27 H 3.701635 4.600870 6.105758 4.272251 4.806125 28 H 7.638813 4.685412 5.424022 5.613358 5.081791 29 H 6.834810 5.591801 6.585084 5.267921 6.474233 30 H 7.092027 6.106773 7.244710 6.926504 5.974925 31 H 3.404293 2.823867 4.176680 3.298900 1.686835 32 H 0.971559 5.607598 6.975347 4.930530 5.124379 33 H 7.378051 2.142426 0.971101 3.300540 2.636013 34 H 4.068449 2.156176 3.376515 1.005109 2.767968 21 22 23 24 25 21 H 0.000000 22 H 2.418667 0.000000 23 H 3.783971 2.552318 0.000000 24 H 4.042510 4.293024 2.524653 0.000000 25 H 3.721465 4.852233 4.243145 2.600310 0.000000 26 H 3.853504 5.312907 4.493639 2.424869 2.494659 27 H 2.338352 4.189093 4.212195 3.116987 3.043809 28 H 3.695916 2.809592 2.689006 3.619219 3.530078 29 H 2.905335 2.453169 2.349150 3.414430 4.912594 30 H 4.774802 4.793739 3.436128 2.420161 2.203297 31 H 3.863309 5.934487 6.956756 6.133084 4.019610 32 H 5.314051 7.724046 8.393433 7.074309 5.752567 33 H 4.749824 5.364193 7.423275 8.025288 6.553986 34 H 2.429803 4.544606 6.213539 6.134150 5.099057 26 27 28 29 30 26 H 0.000000 27 H 1.773720 0.000000 28 H 5.144174 4.803705 0.000000 29 H 4.196190 3.238793 4.280158 0.000000 30 H 3.970985 4.587950 2.615707 5.104108 0.000000 31 H 4.922047 4.172264 5.706546 6.605841 5.895907 32 H 4.881070 4.264103 8.247389 7.226923 7.915690 33 H 7.922542 6.698643 5.593776 7.303430 7.358632 34 H 5.120092 3.537618 5.733025 5.045866 6.687195 31 32 33 34 31 H 0.000000 32 H 3.711850 0.000000 33 H 4.303476 7.426179 0.000000 34 H 2.887116 3.991234 4.110623 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.998081 0.771903 0.313311 2 6 0 2.507728 0.869187 0.572440 3 6 0 3.052837 -0.561902 0.799390 4 6 0 2.683429 -1.473277 -0.381002 5 6 0 1.181218 -1.414019 -0.719918 6 6 0 0.289148 -2.300996 0.155837 7 8 0 0.505441 2.051718 -0.019603 8 8 0 3.215400 1.537648 -0.441468 9 8 0 2.488464 -1.180044 1.953747 10 8 0 3.468739 -1.003429 -1.485034 11 8 0 0.706453 -0.069793 -0.798764 12 8 0 -1.002177 -2.423945 -0.476946 13 15 0 -2.235044 -1.528836 0.033290 14 8 0 -2.816145 -0.747851 -1.208969 15 8 0 -1.928865 -0.691100 1.241083 16 8 0 -3.323568 -2.685254 0.298003 17 15 0 -1.093550 2.324286 -0.055504 18 8 0 -1.133039 3.924062 -0.001794 19 8 0 -1.654142 1.928294 1.372056 20 8 0 -1.788397 1.735708 -1.240384 21 1 0 0.490820 0.399001 1.211167 22 1 0 2.647136 1.459093 1.487677 23 1 0 4.147762 -0.508534 0.862462 24 1 0 2.962857 -2.505751 -0.127990 25 1 0 1.055062 -1.791371 -1.744032 26 1 0 0.700204 -3.313631 0.200221 27 1 0 0.191062 -1.919723 1.171754 28 1 0 3.230201 0.937338 -1.210770 29 1 0 2.731775 -0.653818 2.731254 30 1 0 3.160143 -1.442830 -2.293274 31 1 0 -2.424257 0.175052 -1.314169 32 1 0 -4.039576 -2.357099 0.866837 33 1 0 -1.236346 4.290066 -0.895330 34 1 0 -1.867882 0.946972 1.411639 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3561999 0.2782535 0.1871271 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2354.1112226633 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.60611586 A.U. after 11 cycles Convg = 0.5909D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009781383 RMS 0.001803677 Step number 33 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.45D-01 RLast= 2.39D-01 DXMaxT set to 3.38D-01 Eigenvalues --- 0.00184 0.00562 0.00686 0.00892 0.01022 Eigenvalues --- 0.01172 0.01325 0.01642 0.02154 0.03010 Eigenvalues --- 0.03625 0.03763 0.04216 0.04504 0.04756 Eigenvalues --- 0.04880 0.05024 0.05174 0.05347 0.05591 Eigenvalues --- 0.05793 0.05830 0.06228 0.06529 0.06786 Eigenvalues --- 0.07035 0.07247 0.07379 0.07596 0.09022 Eigenvalues --- 0.10323 0.10512 0.11752 0.12082 0.12999 Eigenvalues --- 0.13849 0.14094 0.14767 0.15221 0.15630 Eigenvalues --- 0.15985 0.16000 0.16020 0.16098 0.16147 Eigenvalues --- 0.16372 0.16521 0.16739 0.17793 0.18209 Eigenvalues --- 0.19444 0.19787 0.21476 0.21566 0.21720 Eigenvalues --- 0.23473 0.24449 0.25737 0.26372 0.27054 Eigenvalues --- 0.27267 0.28266 0.31070 0.34111 0.34303 Eigenvalues --- 0.34343 0.34376 0.34406 0.34411 0.34804 Eigenvalues --- 0.36465 0.38668 0.41363 0.41564 0.42284 Eigenvalues --- 0.42816 0.51404 0.51467 0.51630 0.54920 Eigenvalues --- 0.56642 0.69774 0.74248 0.75594 0.77156 Eigenvalues --- 0.78681 0.83718 0.88580 0.97187 0.99387 Eigenvalues --- 1.00398 1.01272 1.02756 1.06947 1.12819 Eigenvalues --- 4.089681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.89583 -2.56199 1.66616 Cosine: 0.934 > 0.840 Length: 1.083 GDIIS step was calculated using 3 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.02167337 RMS(Int)= 0.00032935 Iteration 2 RMS(Cart)= 0.00045491 RMS(Int)= 0.00001693 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00001693 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90037 0.00036 -0.00049 0.00023 -0.00025 2.90012 R2 2.66676 -0.00137 0.00377 -0.00147 0.00230 2.66906 R3 2.69258 -0.00202 -0.00391 0.00215 -0.00176 2.69083 R4 2.07226 0.00000 0.00009 -0.00001 0.00008 2.07234 R5 2.92552 0.00133 0.00032 -0.00056 -0.00025 2.92527 R6 2.65616 -0.00007 0.00100 -0.00142 -0.00042 2.65574 R7 2.07447 0.00013 0.00076 -0.00013 0.00062 2.07509 R8 2.90329 0.00115 0.00074 -0.00038 0.00035 2.90364 R9 2.69454 0.00001 -0.00044 -0.00012 -0.00056 2.69397 R10 2.07499 0.00002 0.00049 -0.00005 0.00043 2.07543 R11 2.91227 -0.00064 0.00225 -0.00182 0.00042 2.91269 R12 2.70987 -0.00068 -0.00310 0.00063 -0.00247 2.70739 R13 2.07706 0.00009 0.00037 -0.00004 0.00033 2.07740 R14 2.89656 -0.00193 -0.00083 0.00282 0.00199 2.89855 R15 2.69812 -0.00275 0.00112 -0.00032 0.00081 2.69893 R16 2.07622 -0.00006 -0.00081 0.00041 -0.00040 2.07583 R17 2.72740 -0.00050 -0.00189 0.00131 -0.00058 2.72682 R18 2.06696 -0.00004 0.00015 -0.00036 -0.00021 2.06674 R19 2.05891 0.00003 0.00032 0.00011 0.00043 2.05935 R20 3.06599 0.00219 0.00096 -0.00022 0.00074 3.06673 R21 1.84422 -0.00070 -0.00161 0.00028 -0.00133 1.84289 R22 1.83277 0.00001 0.00008 -0.00003 0.00005 1.83283 R23 1.83367 -0.00000 -0.00025 0.00004 -0.00021 1.83347 R24 3.03625 -0.00095 0.00030 0.00076 0.00106 3.03730 R25 2.98243 0.00117 -0.00138 0.00112 -0.00027 2.98216 R26 2.83730 -0.00051 0.00031 -0.00078 -0.00047 2.83683 R27 3.04255 -0.00137 0.00092 0.00006 0.00098 3.04353 R28 1.90515 -0.00010 0.00676 -0.00249 0.00427 1.90942 R29 1.83598 -0.00016 -0.00001 0.00006 0.00004 1.83602 R30 3.02576 -0.00066 -0.00045 0.00050 0.00005 3.02581 R31 2.99329 -0.00071 -0.00083 0.00086 0.00003 2.99332 R32 2.82397 0.00157 0.00183 -0.00052 0.00131 2.82528 R33 1.83512 -0.00016 -0.00003 0.00021 0.00018 1.83530 R34 1.89938 -0.00036 0.00027 -0.00102 -0.00076 1.89862 A1 1.90257 0.00576 -0.00266 -0.00096 -0.00366 1.89891 A2 1.95038 0.00004 0.00010 0.00193 0.00210 1.95248 A3 1.91592 -0.00100 -0.00019 -0.00203 -0.00224 1.91368 A4 1.85475 -0.00363 0.00359 0.00292 0.00648 1.86124 A5 1.91779 -0.00205 -0.00250 -0.00076 -0.00326 1.91452 A6 1.92142 0.00084 0.00165 -0.00098 0.00065 1.92206 A7 1.88861 -0.00142 0.00020 0.00028 0.00052 1.88913 A8 1.98622 0.00055 -0.00530 0.00221 -0.00309 1.98313 A9 1.87521 0.00012 -0.00053 -0.00062 -0.00119 1.87402 A10 1.94776 0.00079 0.00254 0.00064 0.00318 1.95094 A11 1.90690 0.00032 -0.00110 0.00018 -0.00093 1.90597 A12 1.85658 -0.00034 0.00418 -0.00283 0.00136 1.85794 A13 1.92951 0.00104 0.00203 0.00051 0.00257 1.93208 A14 1.96065 -0.00101 -0.00027 -0.00120 -0.00148 1.95917 A15 1.89084 0.00037 0.00052 -0.00001 0.00050 1.89134 A16 1.84384 -0.00022 0.00114 -0.00173 -0.00059 1.84325 A17 1.88886 -0.00031 -0.00106 0.00060 -0.00048 1.88838 A18 1.94900 0.00015 -0.00235 0.00189 -0.00046 1.94854 A19 1.96117 -0.00179 -0.00008 -0.00039 -0.00042 1.96074 A20 1.83950 0.00139 0.00001 0.00066 0.00066 1.84015 A21 1.89573 0.00011 -0.00157 -0.00020 -0.00179 1.89394 A22 1.93040 -0.00042 0.00227 0.00008 0.00234 1.93273 A23 1.91192 0.00111 -0.00168 0.00006 -0.00163 1.91029 A24 1.92386 -0.00041 0.00109 -0.00020 0.00091 1.92477 A25 2.00358 0.00494 -0.00146 -0.00082 -0.00227 2.00131 A26 1.95247 0.00187 0.00087 -0.00092 -0.00001 1.95246 A27 1.87938 -0.00089 0.00100 -0.00015 0.00083 1.88021 A28 1.96365 -0.00683 -0.00143 -0.00011 -0.00154 1.96212 A29 1.84107 0.00001 0.00180 0.00115 0.00295 1.84402 A30 1.80668 0.00059 -0.00049 0.00123 0.00072 1.80740 A31 1.89601 -0.00978 -0.00323 0.00377 0.00055 1.89656 A32 1.91793 0.00297 0.00038 -0.00152 -0.00115 1.91678 A33 1.96344 0.00157 0.00081 0.00140 0.00223 1.96567 A34 1.84956 0.00464 0.00185 -0.00462 -0.00278 1.84678 A35 1.93700 0.00176 -0.00103 0.00100 -0.00001 1.93699 A36 1.89650 -0.00088 0.00128 -0.00045 0.00083 1.89733 A37 2.09627 -0.00837 0.00521 -0.00001 0.00520 2.10148 A38 1.85847 0.00074 0.00773 -0.00277 0.00496 1.86343 A39 1.89072 -0.00005 -0.00026 0.00011 -0.00015 1.89057 A40 1.89521 -0.00019 0.00164 -0.00014 0.00150 1.89671 A41 2.03197 0.00002 -0.00194 -0.00288 -0.00471 2.02725 A42 2.09422 0.00025 0.01145 -0.00346 0.00799 2.10220 A43 1.88414 -0.00192 -0.00305 0.00495 0.00192 1.88606 A44 1.99306 0.00034 -0.00223 -0.00182 -0.00405 1.98901 A45 1.74248 0.00072 0.00219 -0.00548 -0.00332 1.73916 A46 2.01768 -0.00093 0.00321 -0.00127 0.00196 2.01964 A47 1.80895 0.00212 0.00258 0.00035 0.00289 1.81184 A48 1.98927 -0.00003 -0.00256 0.00308 0.00051 1.98978 A49 1.97361 -0.00074 0.00400 -0.00266 0.00134 1.97495 A50 1.93041 0.00000 -0.00160 0.00027 -0.00133 1.92908 A51 1.76340 0.00011 0.00109 -0.00167 -0.00059 1.76282 A52 1.86174 -0.00105 0.00179 0.00047 0.00225 1.86399 A53 1.99284 0.00114 0.00058 0.00126 0.00184 1.99468 A54 1.78321 0.00027 0.00062 0.00049 0.00110 1.78431 A55 1.99177 0.00060 -0.00232 -0.00138 -0.00370 1.98807 A56 2.03932 -0.00106 -0.00131 0.00052 -0.00080 2.03852 A57 1.92658 -0.00005 0.00114 -0.00163 -0.00049 1.92609 A58 1.93353 0.00086 0.00138 0.00223 0.00361 1.93714 D1 -3.04660 0.00019 -0.00506 -0.00038 -0.00544 -3.05204 D2 -0.87097 0.00052 -0.00531 0.00223 -0.00308 -0.87405 D3 1.17957 0.00051 -0.00359 -0.00040 -0.00398 1.17558 D4 -1.00180 -0.00064 -0.00226 0.00375 0.00148 -1.00032 D5 1.17384 -0.00031 -0.00251 0.00635 0.00383 1.17767 D6 -3.05882 -0.00033 -0.00078 0.00373 0.00293 -3.05588 D7 1.13516 -0.00025 -0.00023 0.00239 0.00216 1.13731 D8 -2.97239 0.00008 -0.00048 0.00499 0.00451 -2.96788 D9 -0.92186 0.00006 0.00124 0.00236 0.00361 -0.91825 D10 -2.92660 0.00096 0.00727 0.00545 0.01274 -2.91386 D11 1.25201 -0.00013 0.00654 0.00201 0.00852 1.26053 D12 -0.82632 0.00206 0.00386 0.00191 0.00577 -0.82055 D13 1.01113 0.00133 0.00536 0.00045 0.00582 1.01695 D14 3.08456 0.00609 0.00439 0.00215 0.00657 3.09112 D15 -1.12268 0.00199 0.00439 0.00241 0.00679 -1.11589 D16 0.95532 0.00001 -0.00424 -0.00383 -0.00805 0.94727 D17 -1.09958 0.00024 -0.00685 -0.00123 -0.00806 -1.10764 D18 3.02235 0.00047 -0.00404 -0.00281 -0.00684 3.01551 D19 -1.24304 -0.00020 0.00063 -0.00731 -0.00668 -1.24972 D20 2.98525 0.00003 -0.00198 -0.00471 -0.00669 2.97856 D21 0.82399 0.00025 0.00083 -0.00629 -0.00546 0.81853 D22 2.99195 -0.00046 -0.00537 -0.00432 -0.00968 2.98227 D23 0.93705 -0.00023 -0.00797 -0.00172 -0.00969 0.92736 D24 -1.22421 -0.00001 -0.00516 -0.00330 -0.00846 -1.23267 D25 -1.25598 -0.00018 -0.05638 -0.00576 -0.06215 -1.31812 D26 0.88759 -0.00104 -0.05812 -0.00322 -0.06132 0.82627 D27 2.96593 -0.00042 -0.05542 -0.00439 -0.05982 2.90611 D28 -0.89061 0.00136 0.00735 -0.00200 0.00536 -0.88525 D29 1.21304 0.00073 0.01008 -0.00170 0.00839 1.22143 D30 -3.00868 0.00105 0.01059 -0.00168 0.00891 -2.99977 D31 1.23467 0.00060 0.00887 -0.00422 0.00466 1.23932 D32 -2.94486 -0.00003 0.01160 -0.00392 0.00768 -2.93718 D33 -0.88340 0.00028 0.01212 -0.00391 0.00821 -0.87520 D34 -2.95885 0.00050 0.00619 -0.00264 0.00355 -2.95529 D35 -0.85519 -0.00013 0.00892 -0.00234 0.00658 -0.84861 D36 1.20627 0.00018 0.00943 -0.00232 0.00710 1.21337 D37 -1.07820 0.00018 0.00071 0.00193 0.00266 -1.07555 D38 3.09991 -0.00038 -0.00235 0.00311 0.00074 3.10065 D39 1.05031 0.00004 -0.00053 0.00243 0.00190 1.05221 D40 -1.43295 0.00230 -0.00166 0.00875 0.00710 -1.42584 D41 0.83213 -0.00121 -0.00415 0.00700 0.00286 0.83499 D42 2.80599 -0.00004 -0.00372 0.00791 0.00419 2.81019 D43 2.79988 0.00197 -0.00312 0.00813 0.00501 2.80489 D44 -1.21823 -0.00154 -0.00561 0.00637 0.00076 -1.21747 D45 0.75564 -0.00037 -0.00518 0.00728 0.00210 0.75774 D46 0.67583 0.00202 -0.00485 0.00828 0.00344 0.67927 D47 2.94091 -0.00149 -0.00734 0.00653 -0.00081 2.94010 D48 -1.36841 -0.00032 -0.00691 0.00744 0.00053 -1.36788 D49 -2.97013 0.00052 -0.03960 0.01817 -0.02145 -2.99158 D50 -0.84641 -0.00102 -0.03842 0.01815 -0.02025 -0.86666 D51 1.27060 -0.00018 -0.03830 0.01814 -0.02016 1.25044 D52 -2.88146 -0.00337 -0.01438 0.01025 -0.00413 -2.88559 D53 -0.86529 -0.00170 -0.01380 0.00601 -0.00777 -0.87306 D54 1.25018 0.00033 -0.01135 0.00532 -0.00602 1.24416 D55 1.14216 -0.00417 -0.01301 0.01242 -0.00061 1.14155 D56 -3.12485 -0.00250 -0.01243 0.00818 -0.00425 -3.12911 D57 -1.00939 -0.00047 -0.00998 0.00749 -0.00250 -1.01189 D58 -0.81552 -0.00168 -0.01276 0.01037 -0.00239 -0.81792 D59 1.20065 -0.00001 -0.01218 0.00614 -0.00604 1.19461 D60 -2.96708 0.00202 -0.00973 0.00544 -0.00428 -2.97136 D61 -0.90373 -0.00081 -0.00239 -0.00530 -0.00770 -0.91144 D62 1.38192 0.00172 -0.00488 -0.00736 -0.01225 1.36966 D63 -2.92240 -0.00096 -0.00368 -0.00538 -0.00908 -2.93148 D64 -1.74955 0.00260 0.00547 0.01475 0.02024 -1.72931 D65 2.47361 0.00157 0.00572 0.01709 0.02280 2.49641 D66 0.41779 -0.00101 0.00364 0.01980 0.02343 0.44123 D67 2.84013 0.00110 0.00400 -0.00231 0.00168 2.84181 D68 0.98281 0.00107 0.00241 -0.00236 0.00005 0.98287 D69 -1.29711 0.00250 0.00220 -0.00443 -0.00223 -1.29934 D70 2.19015 -0.00442 -0.00598 -0.03751 -0.04355 2.14659 D71 -0.07985 -0.00178 -0.00607 -0.03858 -0.04462 -0.12446 D72 -2.20930 -0.00237 -0.00331 -0.03788 -0.04117 -2.25047 D73 -1.63683 0.00108 -0.00869 -0.01235 -0.02104 -1.65787 D74 0.61938 -0.00090 -0.01183 -0.01150 -0.02331 0.59606 D75 2.80895 0.00008 -0.01106 -0.00811 -0.01919 2.78976 D76 2.83575 0.00137 -0.02215 0.03038 0.00824 2.84398 D77 -1.50406 0.00016 -0.02395 0.03396 0.01000 -1.49406 D78 0.70360 0.00052 -0.01962 0.03455 0.01494 0.71853 D79 1.70362 0.00119 -0.00626 0.01598 0.00973 1.71335 D80 -2.66075 0.00019 -0.00386 0.01612 0.01226 -2.64849 D81 -0.44307 -0.00058 -0.00647 0.01628 0.00981 -0.43326 D82 -1.50700 -0.00003 0.02860 -0.01397 0.01463 -1.49237 D83 2.93305 0.00007 0.02664 -0.01248 0.01416 2.94721 D84 0.74636 -0.00025 0.02996 -0.01141 0.01855 0.76491 Item Value Threshold Converged? Maximum Force 0.009781 0.002500 NO RMS Force 0.001804 0.001667 NO Maximum Displacement 0.084085 0.010000 NO RMS Displacement 0.021639 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534680 0.000000 3 C 2.497720 1.547986 0.000000 4 C 2.890716 2.537466 1.536541 0.000000 5 C 2.420766 2.939784 2.556803 1.541332 0.000000 6 C 3.145490 3.882329 3.322463 2.588766 1.533848 7 O 1.412404 2.397322 3.739962 4.162757 3.602972 8 O 2.461484 1.405358 2.446575 3.067685 3.601196 9 O 2.956770 2.469805 1.425590 2.360543 2.987300 10 O 3.537324 2.951460 2.363300 1.432690 2.447883 11 O 1.423925 2.451682 2.882650 2.460761 1.428210 12 O 3.839188 4.917248 4.636126 3.807826 2.418992 13 P 3.956673 5.325417 5.425063 4.933836 3.495811 14 O 4.321121 5.786955 6.164020 5.570285 4.044633 15 O 3.403213 4.752119 5.013174 4.964049 3.759868 16 O 5.521330 6.830624 6.751921 6.175305 4.791418 17 P 2.636036 3.933852 5.127961 5.377605 4.440795 18 O 3.820951 4.780204 6.184518 6.627060 5.872928 19 O 3.090147 4.368295 5.360811 5.795226 4.870808 20 O 3.341970 4.751561 5.750298 5.596723 4.388752 21 H 1.096635 2.165525 2.766682 3.289624 2.729911 22 H 2.137163 1.098091 2.172634 3.478280 3.905667 23 H 3.444268 2.161894 1.098268 2.149672 3.481757 24 H 3.843228 3.477159 2.154579 1.099311 2.170875 25 H 3.285608 3.818742 3.460920 2.147901 1.098479 26 H 4.088154 4.565564 3.666455 2.767840 2.164848 27 H 2.925732 3.660604 3.180885 2.968252 2.196887 28 H 2.736838 1.927902 2.496317 2.609321 3.184527 29 H 3.302631 2.648307 1.960172 3.218239 3.860326 30 H 4.062165 3.755942 3.219142 1.970798 2.539129 31 H 3.771283 5.262471 5.868898 5.410846 3.954833 32 H 5.947680 7.306545 7.337991 6.911011 5.543147 33 H 4.345442 5.279962 6.697550 7.001320 6.212803 34 H 3.076673 4.450513 5.183386 5.464969 4.418345 6 7 8 9 10 6 C 0.000000 7 O 4.354878 0.000000 8 O 4.861742 2.784591 0.000000 9 O 3.048029 4.274888 3.694662 0.000000 10 O 3.806984 4.512197 2.777999 3.578026 0.000000 11 O 2.462427 2.274716 3.001371 3.468356 2.997077 12 O 1.442971 4.738134 5.785748 4.425939 4.802587 13 P 2.648778 4.484667 6.254526 5.115754 5.921082 14 O 3.718523 4.443074 6.433580 6.166029 6.251675 15 O 2.955402 3.874096 5.854713 4.515989 6.068680 16 O 3.654468 6.076362 7.810132 6.255990 7.222884 17 P 4.837330 1.622844 4.393096 5.404141 5.843675 18 O 6.389688 2.487817 4.966237 6.555100 6.916622 19 O 4.814188 2.574589 5.207228 5.218063 6.573746 20 O 4.771813 2.620067 5.078106 6.100063 5.965383 21 H 2.886329 2.059476 3.380537 2.655654 4.254922 22 H 4.617336 2.679348 2.013689 2.678113 3.955773 23 H 4.308998 4.537212 2.601002 2.096046 2.490358 24 H 2.694272 5.179951 4.073629 2.507357 2.086372 25 H 2.113914 4.256373 4.189054 4.013470 2.555890 26 H 1.093673 5.368273 5.504746 3.284576 3.981474 27 H 1.089759 4.147668 4.859949 2.529440 4.316200 28 H 4.603839 3.216308 0.975215 3.867867 1.976525 29 H 3.905479 4.452336 3.882327 0.969890 4.292882 30 H 3.879448 4.970736 3.538635 4.306618 0.970229 31 H 3.947706 3.640928 5.798334 6.020126 5.972810 32 H 4.410838 6.369688 8.330278 6.763101 7.989634 33 H 6.852730 2.972505 5.249229 7.208771 7.128324 34 H 4.098545 2.981160 5.436377 4.879304 6.389872 11 12 13 14 15 11 O 0.000000 12 O 2.926290 0.000000 13 P 3.374304 1.607271 0.000000 14 O 3.556886 2.578106 1.578091 0.000000 15 O 3.403199 2.607047 1.501188 2.607662 0.000000 16 O 4.916890 2.458615 1.610567 2.509531 2.610502 17 P 3.103544 4.773716 4.003356 3.665051 3.385069 18 O 4.481625 6.373364 5.549935 5.076184 4.845128 19 O 3.797977 4.775674 3.745281 3.879051 2.637140 20 O 3.137165 4.324370 3.520362 2.645114 3.475623 21 H 2.074795 3.590233 3.518958 4.207437 2.652745 22 H 3.366064 5.662598 5.883070 6.422056 5.054389 23 H 3.846040 5.652192 6.512730 7.225702 6.101704 24 H 3.387337 3.980012 5.292038 6.106230 5.404095 25 H 1.995477 2.502767 3.742681 4.008560 4.373133 26 H 3.393817 2.034291 3.447842 4.568631 3.862495 27 H 2.754178 2.096626 2.723166 4.006156 2.464729 28 H 2.787376 5.488321 6.147679 6.263930 5.980140 29 H 4.117043 5.223202 5.722140 6.778471 4.904959 30 H 3.200796 4.662632 5.884033 6.086676 6.267265 31 H 3.131661 3.092670 2.182982 1.010423 2.740981 32 H 5.516679 3.320614 2.152985 2.895180 2.719140 33 H 4.789272 6.740299 5.959285 5.247497 5.461093 34 H 3.559597 3.961900 2.856531 3.261244 1.648450 16 17 18 19 20 16 O 0.000000 17 P 5.471671 0.000000 18 O 6.948163 1.601192 0.000000 19 O 5.012917 1.583996 2.479458 0.000000 20 O 4.895349 1.495073 2.596037 2.622918 0.000000 21 H 4.981093 2.798522 4.068432 2.646870 3.609015 22 H 7.356345 4.128299 4.737159 4.317347 5.213798 23 H 7.817375 6.030369 6.941881 6.316792 6.700345 24 H 6.319777 6.317051 7.628250 6.581621 6.490815 25 H 4.904639 4.961364 6.381901 5.575603 4.594974 26 H 4.098651 5.927304 7.471411 5.867197 5.833152 27 H 3.736594 4.601472 6.102475 4.272788 4.823000 28 H 7.666732 4.735905 5.463610 5.655909 5.150234 29 H 6.862741 5.591693 6.577345 5.269299 6.485609 30 H 7.099938 6.146143 7.280353 6.960365 6.030409 31 H 3.406799 2.772906 4.134428 3.272701 1.640723 32 H 0.971581 5.576414 6.945626 4.917970 5.076738 33 H 7.347504 2.142184 0.971196 3.298922 2.629621 34 H 4.066439 2.158382 3.379638 1.004708 2.776367 21 22 23 24 25 21 H 0.000000 22 H 2.414343 0.000000 23 H 3.784746 2.555533 0.000000 24 H 4.034342 4.290698 2.526018 0.000000 25 H 3.714847 4.853436 4.243802 2.599661 0.000000 26 H 3.836345 5.299718 4.493065 2.424128 2.494549 27 H 2.318196 4.165762 4.205119 3.112927 3.047616 28 H 3.717840 2.807874 2.648649 3.616190 3.567468 29 H 2.910235 2.444437 2.349177 3.409652 4.913176 30 H 4.784747 4.809872 3.431157 2.413338 2.217994 31 H 3.807179 5.865396 6.906102 6.104602 4.000102 32 H 5.314072 7.722387 8.417854 7.098560 5.745759 33 H 4.753270 5.357570 7.424071 8.036060 6.578060 34 H 2.427732 4.526656 6.212459 6.137292 5.115274 26 27 28 29 30 26 H 0.000000 27 H 1.774344 0.000000 28 H 5.160224 4.816264 0.000000 29 H 4.189598 3.228233 4.262367 0.000000 30 H 3.974895 4.595308 2.642004 5.103602 0.000000 31 H 4.918284 4.162366 5.694472 6.566683 5.881212 32 H 4.912424 4.307862 8.277603 7.269545 7.926679 33 H 7.929622 6.698767 5.645155 7.301166 7.403531 34 H 5.120694 3.536918 5.772204 5.041481 6.716802 31 32 33 34 31 H 0.000000 32 H 3.704947 0.000000 33 H 4.257816 7.382678 0.000000 34 H 2.879196 3.988524 4.112370 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979412 0.778366 0.301172 2 6 0 2.485453 0.911284 0.564636 3 6 0 3.063744 -0.505847 0.796106 4 6 0 2.711786 -1.434288 -0.376533 5 6 0 1.208224 -1.407048 -0.714564 6 6 0 0.335193 -2.297985 0.178037 7 8 0 0.461025 2.050174 -0.028472 8 8 0 3.176145 1.597181 -0.449031 9 8 0 2.517487 -1.128990 1.956106 10 8 0 3.489226 -0.961992 -1.483386 11 8 0 0.708045 -0.072541 -0.807828 12 8 0 -0.957007 -2.451512 -0.445511 13 15 0 -2.203540 -1.556570 0.032562 14 8 0 -2.754182 -0.774294 -1.222512 15 8 0 -1.924231 -0.722411 1.249004 16 8 0 -3.293904 -2.717764 0.270596 17 15 0 -1.141888 2.302490 -0.053534 18 8 0 -1.200299 3.901820 -0.003065 19 8 0 -1.690896 1.901262 1.377078 20 8 0 -1.839637 1.707660 -1.234453 21 1 0 0.480066 0.397421 1.200141 22 1 0 2.606988 1.505005 1.480348 23 1 0 4.157630 -0.427778 0.855361 24 1 0 3.008984 -2.459023 -0.111812 25 1 0 1.087315 -1.799142 -1.733534 26 1 0 0.762485 -3.303404 0.229742 27 1 0 0.235907 -1.907862 1.190717 28 1 0 3.258889 0.980498 -1.199964 29 1 0 2.750237 -0.591480 2.729149 30 1 0 3.203304 -1.427758 -2.285043 31 1 0 -2.374911 0.158413 -1.307168 32 1 0 -4.028477 -2.388972 0.814902 33 1 0 -1.323206 4.263746 -0.895884 34 1 0 -1.880846 0.915902 1.426306 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3567721 0.2784298 0.1873699 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2354.8528131557 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.60650022 A.U. after 11 cycles Convg = 0.5597D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004537466 RMS 0.000683939 Step number 34 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.34D+00 RLast= 1.58D-01 DXMaxT set to 4.74D-01 Eigenvalues --- 0.00149 0.00561 0.00695 0.00893 0.01040 Eigenvalues --- 0.01183 0.01323 0.01557 0.02035 0.02988 Eigenvalues --- 0.03637 0.03820 0.04274 0.04509 0.04719 Eigenvalues --- 0.04874 0.04997 0.05055 0.05392 0.05598 Eigenvalues --- 0.05831 0.05848 0.06210 0.06512 0.06776 Eigenvalues --- 0.07030 0.07239 0.07364 0.07547 0.09021 Eigenvalues --- 0.10269 0.10707 0.11758 0.12088 0.13271 Eigenvalues --- 0.13920 0.14071 0.14736 0.15250 0.15615 Eigenvalues --- 0.15948 0.16002 0.16015 0.16086 0.16140 Eigenvalues --- 0.16377 0.16476 0.16922 0.17825 0.18279 Eigenvalues --- 0.19441 0.20012 0.21402 0.21566 0.22146 Eigenvalues --- 0.23403 0.24580 0.25653 0.26385 0.26626 Eigenvalues --- 0.27270 0.28265 0.29492 0.34106 0.34303 Eigenvalues --- 0.34343 0.34380 0.34406 0.34410 0.34816 Eigenvalues --- 0.36925 0.38533 0.41279 0.41611 0.42286 Eigenvalues --- 0.42800 0.51256 0.51430 0.51629 0.55526 Eigenvalues --- 0.56950 0.67681 0.74015 0.77110 0.78133 Eigenvalues --- 0.79937 0.83731 0.87722 0.97415 0.99386 Eigenvalues --- 1.00531 1.01270 1.02763 1.07032 1.16325 Eigenvalues --- 3.841371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.24417 0.18876 -0.43293 Cosine: 0.987 > 0.840 Length: 0.813 GDIIS step was calculated using 3 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.04796932 RMS(Int)= 0.00139497 Iteration 2 RMS(Cart)= 0.00412759 RMS(Int)= 0.00001352 Iteration 3 RMS(Cart)= 0.00001347 RMS(Int)= 0.00001201 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001201 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90012 0.00015 0.00014 0.00040 0.00054 2.90067 R2 2.66906 -0.00110 0.00027 -0.00155 -0.00129 2.66777 R3 2.69083 -0.00024 0.00023 0.00088 0.00111 2.69194 R4 2.07234 0.00005 -0.00004 0.00022 0.00018 2.07252 R5 2.92527 -0.00004 -0.00045 -0.00128 -0.00173 2.92354 R6 2.65574 0.00013 0.00001 -0.00040 -0.00039 2.65535 R7 2.07509 -0.00000 0.00008 0.00035 0.00043 2.07552 R8 2.90364 -0.00014 -0.00037 -0.00052 -0.00089 2.90276 R9 2.69397 0.00014 -0.00015 0.00027 0.00012 2.69410 R10 2.07543 -0.00002 0.00005 0.00015 0.00020 2.07563 R11 2.91269 -0.00003 0.00006 0.00040 0.00046 2.91316 R12 2.70739 -0.00012 -0.00046 -0.00053 -0.00099 2.70640 R13 2.07740 0.00001 0.00005 -0.00008 -0.00002 2.07737 R14 2.89855 -0.00096 0.00018 -0.00096 -0.00078 2.89777 R15 2.69893 -0.00058 0.00003 0.00178 0.00181 2.70074 R16 2.07583 -0.00009 0.00006 -0.00016 -0.00010 2.07572 R17 2.72682 -0.00004 0.00092 -0.00066 0.00026 2.72708 R18 2.06674 0.00002 -0.00022 -0.00034 -0.00056 2.06618 R19 2.05935 -0.00016 0.00005 -0.00034 -0.00029 2.05906 R20 3.06673 0.00042 0.00022 -0.00217 -0.00195 3.06478 R21 1.84289 0.00011 -0.00059 0.00037 -0.00023 1.84266 R22 1.83283 0.00001 0.00001 0.00012 0.00013 1.83295 R23 1.83347 -0.00002 -0.00005 0.00002 -0.00003 1.83344 R24 3.03730 -0.00164 0.00150 0.00027 0.00177 3.03907 R25 2.98216 -0.00020 -0.00041 -0.00003 -0.00045 2.98172 R26 2.83683 0.00045 0.00052 -0.00074 -0.00022 2.83662 R27 3.04353 -0.00164 -0.00024 -0.00109 -0.00133 3.04220 R28 1.90942 0.00002 0.00184 -0.00012 0.00172 1.91114 R29 1.83602 -0.00021 -0.00003 -0.00031 -0.00034 1.83568 R30 3.02581 -0.00106 -0.00044 -0.00089 -0.00133 3.02448 R31 2.99332 -0.00124 -0.00058 -0.00058 -0.00116 2.99216 R32 2.82528 0.00064 0.00065 0.00012 0.00076 2.82604 R33 1.83530 -0.00020 0.00002 -0.00026 -0.00023 1.83506 R34 1.89862 0.00033 0.00081 -0.00131 -0.00050 1.89813 A1 1.89891 0.00183 -0.00137 -0.00259 -0.00396 1.89494 A2 1.95248 -0.00006 0.00151 0.00159 0.00309 1.95557 A3 1.91368 -0.00031 -0.00041 0.00110 0.00069 1.91437 A4 1.86124 -0.00115 0.00108 -0.00068 0.00042 1.86166 A5 1.91452 -0.00075 -0.00036 0.00106 0.00069 1.91522 A6 1.92206 0.00042 -0.00045 -0.00055 -0.00101 1.92106 A7 1.88913 -0.00021 0.00004 0.00100 0.00103 1.89016 A8 1.98313 -0.00002 0.00036 -0.00260 -0.00223 1.98089 A9 1.87402 0.00007 -0.00095 -0.00132 -0.00227 1.87176 A10 1.95094 0.00018 0.00097 -0.00136 -0.00039 1.95055 A11 1.90597 -0.00018 -0.00016 0.00093 0.00078 1.90675 A12 1.85794 0.00015 -0.00036 0.00347 0.00310 1.86104 A13 1.93208 0.00016 0.00020 -0.00212 -0.00194 1.93014 A14 1.95917 -0.00038 -0.00017 0.00080 0.00063 1.95981 A15 1.89134 0.00022 0.00031 -0.00015 0.00017 1.89151 A16 1.84325 0.00014 -0.00054 0.00189 0.00136 1.84461 A17 1.88838 -0.00011 0.00034 0.00085 0.00119 1.88957 A18 1.94854 -0.00002 -0.00014 -0.00127 -0.00142 1.94712 A19 1.96074 -0.00026 -0.00020 -0.00037 -0.00057 1.96017 A20 1.84015 0.00018 0.00025 -0.00025 -0.00000 1.84015 A21 1.89394 -0.00013 -0.00017 0.00065 0.00048 1.89442 A22 1.93273 -0.00017 0.00058 0.00098 0.00156 1.93430 A23 1.91029 0.00033 -0.00058 -0.00046 -0.00104 1.90925 A24 1.92477 0.00005 0.00014 -0.00055 -0.00041 1.92436 A25 2.00131 0.00140 -0.00002 -0.00241 -0.00243 1.99888 A26 1.95246 0.00057 0.00127 0.00069 0.00196 1.95442 A27 1.88021 -0.00035 -0.00072 0.00092 0.00020 1.88041 A28 1.96212 -0.00215 0.00010 0.00099 0.00109 1.96321 A29 1.84402 0.00019 -0.00076 -0.00063 -0.00139 1.84262 A30 1.80740 0.00028 -0.00008 0.00070 0.00062 1.80802 A31 1.89656 -0.00203 0.00238 0.00949 0.01187 1.90844 A32 1.91678 0.00105 -0.00092 -0.00087 -0.00178 1.91499 A33 1.96567 -0.00003 0.00061 -0.00086 -0.00026 1.96541 A34 1.84678 0.00088 -0.00278 -0.00384 -0.00661 1.84016 A35 1.93699 0.00040 -0.00012 -0.00327 -0.00342 1.93357 A36 1.89733 -0.00020 0.00059 -0.00088 -0.00030 1.89703 A37 2.10148 -0.00266 0.00025 0.00577 0.00601 2.10749 A38 1.86343 -0.00010 0.00225 -0.00078 0.00147 1.86490 A39 1.89057 0.00001 0.00003 0.00054 0.00058 1.89115 A40 1.89671 0.00002 0.00031 0.00055 0.00086 1.89757 A41 2.02725 -0.00044 0.00103 0.00000 0.00099 2.02824 A42 2.10220 0.00454 -0.00382 0.00672 0.00290 2.10511 A43 1.88606 -0.00125 0.00480 0.00882 0.01360 1.89966 A44 1.98901 0.00072 -0.00110 0.00171 0.00057 1.98957 A45 1.73916 0.00003 -0.00404 -0.01258 -0.01661 1.72255 A46 2.01964 -0.00009 -0.00092 -0.00167 -0.00261 2.01703 A47 1.81184 0.00031 0.00095 -0.00187 -0.00086 1.81098 A48 1.98978 0.00021 0.00026 0.00416 0.00440 1.99418 A49 1.97495 0.00101 0.00166 0.01122 0.01287 1.98782 A50 1.92908 0.00005 0.00012 0.00222 0.00234 1.93142 A51 1.76282 0.00015 0.00022 0.00088 0.00110 1.76391 A52 1.86399 -0.00049 0.00112 -0.00079 0.00032 1.86431 A53 1.99468 0.00030 0.00014 0.00035 0.00049 1.99517 A54 1.78431 0.00034 0.00150 0.00232 0.00383 1.78814 A55 1.98807 0.00019 -0.00201 -0.00274 -0.00475 1.98332 A56 2.03852 -0.00044 -0.00065 0.00026 -0.00039 2.03813 A57 1.92609 -0.00005 -0.00046 -0.00127 -0.00174 1.92436 A58 1.93714 0.00028 -0.00041 0.00031 -0.00010 1.93704 D1 -3.05204 -0.00026 0.00070 0.00301 0.00372 -3.04832 D2 -0.87405 -0.00020 0.00225 0.00018 0.00243 -0.87162 D3 1.17558 0.00002 0.00138 0.00210 0.00349 1.17907 D4 -1.00032 -0.00055 0.00206 0.00149 0.00356 -0.99676 D5 1.17767 -0.00049 0.00361 -0.00135 0.00227 1.17994 D6 -3.05588 -0.00027 0.00275 0.00058 0.00333 -3.05255 D7 1.13731 -0.00028 0.00223 0.00264 0.00487 1.14218 D8 -2.96788 -0.00022 0.00378 -0.00020 0.00357 -2.96431 D9 -0.91825 0.00000 0.00291 0.00172 0.00463 -0.91362 D10 -2.91386 0.00027 -0.00295 -0.01356 -0.01652 -2.93038 D11 1.26053 -0.00001 -0.00461 -0.01364 -0.01825 1.24227 D12 -0.82055 0.00056 -0.00451 -0.01316 -0.01767 -0.83822 D13 1.01695 0.00049 -0.00497 -0.00671 -0.01168 1.00527 D14 3.09112 0.00197 -0.00512 -0.00938 -0.01450 3.07662 D15 -1.11589 0.00064 -0.00516 -0.00882 -0.01397 -1.12986 D16 0.94727 0.00004 0.00070 0.00315 0.00385 0.95112 D17 -1.10764 0.00000 0.00135 0.00167 0.00302 -1.10462 D18 3.01551 0.00013 0.00142 0.00285 0.00427 3.01979 D19 -1.24972 0.00009 -0.00046 0.00669 0.00623 -1.24348 D20 2.97856 0.00005 0.00019 0.00521 0.00540 2.98396 D21 0.81853 0.00018 0.00026 0.00640 0.00666 0.82518 D22 2.98227 -0.00009 -0.00049 0.00264 0.00215 2.98441 D23 0.92736 -0.00013 0.00016 0.00116 0.00131 0.92867 D24 -1.23267 0.00000 0.00023 0.00234 0.00257 -1.23010 D25 -1.31812 0.00017 0.00136 -0.03399 -0.03263 -1.35076 D26 0.82627 0.00002 0.00244 -0.03569 -0.03326 0.79301 D27 2.90611 0.00000 0.00256 -0.03316 -0.03060 2.87551 D28 -0.88525 0.00053 -0.00102 -0.00516 -0.00618 -0.89144 D29 1.22143 0.00029 -0.00026 -0.00434 -0.00460 1.21683 D30 -2.99977 0.00038 -0.00005 -0.00479 -0.00484 -3.00461 D31 1.23932 0.00025 -0.00145 -0.00422 -0.00567 1.23365 D32 -2.93718 0.00001 -0.00069 -0.00340 -0.00409 -2.94127 D33 -0.87520 0.00009 -0.00047 -0.00385 -0.00433 -0.87952 D34 -2.95529 0.00025 -0.00172 -0.00427 -0.00599 -2.96128 D35 -0.84861 0.00000 -0.00097 -0.00344 -0.00441 -0.85302 D36 1.21337 0.00009 -0.00075 -0.00390 -0.00465 1.20873 D37 -1.07555 -0.00002 -0.00177 -0.00003 -0.00181 -1.07736 D38 3.10065 -0.00009 -0.00158 0.00089 -0.00068 3.09997 D39 1.05221 -0.00003 -0.00159 -0.00057 -0.00217 1.05004 D40 -1.42584 0.00097 -0.00270 0.00271 0.00001 -1.42583 D41 0.83499 -0.00029 -0.00140 0.00259 0.00119 0.83618 D42 2.81019 0.00014 -0.00125 0.00431 0.00306 2.81325 D43 2.80489 0.00103 -0.00327 0.00262 -0.00065 2.80424 D44 -1.21747 -0.00023 -0.00197 0.00250 0.00052 -1.21694 D45 0.75774 0.00020 -0.00182 0.00422 0.00240 0.76014 D46 0.67927 0.00086 -0.00344 0.00297 -0.00047 0.67880 D47 2.94010 -0.00040 -0.00214 0.00285 0.00071 2.94081 D48 -1.36788 0.00003 -0.00199 0.00457 0.00258 -1.36530 D49 -2.99158 0.00008 -0.00402 0.00049 -0.00352 -2.99510 D50 -0.86666 -0.00023 -0.00378 0.00043 -0.00334 -0.87000 D51 1.25044 0.00010 -0.00403 0.00014 -0.00389 1.24655 D52 -2.88559 -0.00073 0.01115 0.02056 0.03172 -2.85387 D53 -0.87306 -0.00024 0.00866 0.02081 0.02947 -0.84359 D54 1.24416 0.00023 0.00918 0.01848 0.02765 1.27181 D55 1.14155 -0.00082 0.00926 0.02085 0.03012 1.17167 D56 -3.12911 -0.00033 0.00677 0.02109 0.02787 -3.10123 D57 -1.01189 0.00014 0.00729 0.01876 0.02605 -0.98584 D58 -0.81792 -0.00024 0.00973 0.01991 0.02966 -0.78826 D59 1.19461 0.00025 0.00725 0.02016 0.02741 1.22202 D60 -2.97136 0.00072 0.00777 0.01783 0.02559 -2.94577 D61 -0.91144 -0.00020 0.00454 0.00421 0.00875 -0.90268 D62 1.36966 0.00036 0.00573 0.00233 0.00806 1.37773 D63 -2.93148 -0.00022 0.00484 0.00242 0.00726 -2.92422 D64 -1.72931 0.00154 0.03373 0.06298 0.09670 -1.63261 D65 2.49641 0.00086 0.03509 0.06130 0.09642 2.59283 D66 0.44123 0.00037 0.03608 0.06630 0.10236 0.54358 D67 2.84181 0.00015 -0.00225 -0.00412 -0.00637 2.83544 D68 0.98287 -0.00013 -0.00429 -0.00673 -0.01103 0.97184 D69 -1.29934 0.00063 -0.00448 -0.00668 -0.01116 -1.31050 D70 2.14659 -0.00047 -0.04023 -0.06678 -0.10693 2.03966 D71 -0.12446 0.00013 -0.04220 -0.07343 -0.11563 -0.24009 D72 -2.25047 -0.00048 -0.03940 -0.07131 -0.11079 -2.36126 D73 -1.65787 -0.00010 -0.02167 -0.05827 -0.07995 -1.73782 D74 0.59606 -0.00028 -0.01969 -0.04945 -0.06914 0.52693 D75 2.78976 0.00017 -0.01922 -0.04662 -0.06584 2.72392 D76 2.84398 0.00142 0.01303 0.04588 0.05891 2.90289 D77 -1.49406 0.00019 0.01709 0.05061 0.06770 -1.42636 D78 0.71853 0.00044 0.01679 0.04978 0.06657 0.78510 D79 1.71335 0.00059 0.01358 0.03153 0.04511 1.75846 D80 -2.64849 0.00021 0.01526 0.03162 0.04689 -2.60160 D81 -0.43326 0.00002 0.01432 0.03195 0.04626 -0.38700 D82 -1.49237 -0.00010 0.02396 -0.00497 0.01899 -1.47338 D83 2.94721 -0.00024 0.02282 -0.00656 0.01626 2.96347 D84 0.76491 -0.00047 0.02464 -0.00500 0.01964 0.78456 Item Value Threshold Converged? Maximum Force 0.004537 0.002500 NO RMS Force 0.000684 0.001667 YES Maximum Displacement 0.228394 0.010000 NO RMS Displacement 0.048973 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534968 0.000000 3 C 2.498138 1.547070 0.000000 4 C 2.891040 2.534628 1.536073 0.000000 5 C 2.422826 2.939368 2.556126 1.541577 0.000000 6 C 3.152883 3.883724 3.319253 2.586605 1.533433 7 O 1.411723 2.393622 3.736967 4.158774 3.603951 8 O 2.459764 1.405150 2.445311 3.060482 3.597325 9 O 2.956220 2.469608 1.425654 2.361425 2.984411 10 O 3.534105 2.945322 2.362510 1.432165 2.448980 11 O 1.424513 2.454955 2.885219 2.463373 1.429169 12 O 3.880802 4.945129 4.646245 3.809635 2.429007 13 P 3.952695 5.322914 5.425746 4.908669 3.453919 14 O 4.269083 5.719883 6.094231 5.466473 3.937832 15 O 3.413788 4.782551 5.055731 4.980003 3.747365 16 O 5.527059 6.847282 6.783762 6.178128 4.770067 17 P 2.639039 3.934168 5.131686 5.377251 4.443993 18 O 3.820992 4.775833 6.182254 6.623694 5.876145 19 O 3.089567 4.378268 5.372244 5.795791 4.863213 20 O 3.352040 4.752040 5.758272 5.601450 4.402598 21 H 1.096733 2.166358 2.770522 3.296405 2.737285 22 H 2.135872 1.098318 2.172570 3.476706 3.905373 23 H 3.444982 2.161297 1.098375 2.150228 3.482461 24 H 3.845062 3.475298 2.154516 1.099298 2.170317 25 H 3.286957 3.818219 3.460800 2.148225 1.098424 26 H 4.084336 4.548829 3.641162 2.751458 2.162964 27 H 2.926044 3.665102 3.189456 2.977851 2.196220 28 H 2.751021 1.928633 2.483362 2.594684 3.188158 29 H 3.302710 2.649663 1.960664 3.219053 3.858253 30 H 4.061589 3.751740 3.218912 1.970901 2.542598 31 H 3.731157 5.208337 5.817649 5.336634 3.884690 32 H 5.962803 7.345443 7.405574 6.937073 5.531405 33 H 4.364173 5.297346 6.715173 7.017094 6.232705 34 H 3.065004 4.450151 5.185689 5.455083 4.397983 6 7 8 9 10 6 C 0.000000 7 O 4.365733 0.000000 8 O 4.859755 2.776303 0.000000 9 O 3.041813 4.274078 3.694420 0.000000 10 O 3.805804 4.501457 2.765691 3.578544 0.000000 11 O 2.463760 2.274998 3.003956 3.465901 3.000759 12 O 1.443108 4.792315 5.810198 4.428854 4.806846 13 P 2.651909 4.479995 6.227065 5.144258 5.873384 14 O 3.685982 4.401209 6.327999 6.138344 6.110080 15 O 2.972820 3.870679 5.862125 4.586005 6.064454 16 O 3.684280 6.068511 7.795153 6.325608 7.195014 17 P 4.860188 1.621812 4.380870 5.416044 5.830575 18 O 6.409028 2.487602 4.953283 6.558604 6.902300 19 O 4.821980 2.573572 5.208038 5.237416 6.564474 20 O 4.815822 2.619931 5.057056 6.122003 5.950186 21 H 2.900961 2.059452 3.379503 2.658922 4.257254 22 H 4.619294 2.675109 2.015959 2.679324 3.950511 23 H 4.304793 4.533441 2.602359 2.095202 2.492721 24 H 2.690206 5.178029 4.066530 2.510841 2.085617 25 H 2.112445 4.256052 4.184554 4.011055 2.558684 26 H 1.093377 5.370075 5.486861 3.253326 3.971194 27 H 1.089607 4.148678 4.861227 2.538569 4.323086 28 H 4.606493 3.230802 0.975095 3.857948 1.952879 29 H 3.900509 4.452758 3.885030 0.969957 4.293196 30 H 3.880693 4.962936 3.527305 4.307610 0.970215 31 H 3.944959 3.603640 5.708048 6.004887 5.863289 32 H 4.465637 6.354457 8.324332 6.887248 7.971525 33 H 6.883696 2.992946 5.261425 7.227966 7.135911 34 H 4.097174 2.970796 5.425409 4.892887 6.369389 11 12 13 14 15 11 O 0.000000 12 O 2.956993 0.000000 13 P 3.321495 1.608206 0.000000 14 O 3.442919 2.591341 1.577856 0.000000 15 O 3.365403 2.608227 1.501072 2.605222 0.000000 16 O 4.873481 2.441461 1.609864 2.507945 2.613524 17 P 3.097951 4.844035 4.014658 3.672310 3.372535 18 O 4.480801 6.443704 5.564256 5.094423 4.835783 19 O 3.777843 4.817982 3.769175 3.924484 2.635284 20 O 3.139087 4.421283 3.529241 2.646759 3.450323 21 H 2.074668 3.636923 3.551727 4.208548 2.698427 22 H 3.367464 5.692767 5.899172 6.382809 5.103425 23 H 3.851231 5.658662 6.511709 7.147836 6.146791 24 H 3.389066 3.967589 5.276211 6.013764 5.432399 25 H 1.996721 2.502278 3.668890 3.859234 4.333553 26 H 3.393598 2.029245 3.468943 4.551032 3.893387 27 H 2.744652 2.094232 2.748785 3.999704 2.504448 28 H 2.809997 5.518749 6.120884 6.154962 5.989617 29 H 4.115581 5.230784 5.763206 6.768207 4.988587 30 H 3.206749 4.664851 5.823175 5.927970 6.249741 31 H 3.043672 3.150238 2.192056 1.011332 2.732935 32 H 5.467206 3.313991 2.153809 2.862399 2.746063 33 H 4.807249 6.818696 5.958656 5.243128 5.435176 34 H 3.523851 3.991163 2.885215 3.317342 1.646362 16 17 18 19 20 16 O 0.000000 17 P 5.464800 0.000000 18 O 6.942169 1.600488 0.000000 19 O 5.024208 1.583382 2.482250 0.000000 20 O 4.873366 1.495476 2.591757 2.622415 0.000000 21 H 5.026309 2.811141 4.071090 2.654164 3.636921 22 H 7.394224 4.131483 4.732331 4.336504 5.217267 23 H 7.849793 6.031992 6.936884 6.329698 6.703607 24 H 6.339514 6.321483 7.628407 6.587588 6.502455 25 H 4.842735 4.958552 6.382492 5.559146 4.599660 26 H 4.162125 5.947494 7.485978 5.873730 5.880772 27 H 3.795390 4.613120 6.108707 4.273040 4.854456 28 H 7.649697 4.745830 5.474896 5.669917 5.153268 29 H 6.946428 5.606402 6.582198 5.296482 6.509172 30 H 7.053158 6.133886 7.268680 6.948253 6.015425 31 H 3.400312 2.779088 4.147776 3.310974 1.643131 32 H 0.971400 5.543967 6.911050 4.928662 4.999312 33 H 7.316253 2.140277 0.971072 3.290384 2.613044 34 H 4.086832 2.157570 3.382724 1.004446 2.781636 21 22 23 24 25 21 H 0.000000 22 H 2.411658 0.000000 23 H 3.787309 2.554655 0.000000 24 H 4.044158 4.290710 2.525164 0.000000 25 H 3.721130 4.853015 4.245803 2.598129 0.000000 26 H 3.838817 5.281331 4.464715 2.402739 2.502536 27 H 2.324573 4.171074 4.214265 3.127682 3.044567 28 H 3.729308 2.807500 2.629625 3.596901 3.572580 29 H 2.911640 2.447298 2.347848 3.412538 4.911473 30 H 4.790147 4.806177 3.432885 2.411724 2.223553 31 H 3.814887 5.832853 6.847144 6.042790 3.900372 32 H 5.383425 7.792037 8.488950 7.151638 5.679926 33 H 4.769491 5.373152 7.440804 8.053656 6.595309 34 H 2.429427 4.537337 6.216282 6.134225 5.084904 26 27 28 29 30 26 H 0.000000 27 H 1.773786 0.000000 28 H 5.144677 4.821735 0.000000 29 H 4.158552 3.236333 4.253810 0.000000 30 H 3.973170 4.602804 2.626143 5.104408 0.000000 31 H 4.925359 4.170371 5.609452 6.563537 5.761419 32 H 5.007209 4.407721 8.265025 7.415228 7.880749 33 H 7.958272 6.714339 5.683566 7.321304 7.412742 34 H 5.121701 3.530397 5.772112 5.064121 6.692872 31 32 33 34 31 H 0.000000 32 H 3.656366 0.000000 33 H 4.250603 7.304599 0.000000 34 H 2.926862 4.019220 4.104671 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975496 0.785271 0.311251 2 6 0 2.487357 0.926547 0.535844 3 6 0 3.076904 -0.483808 0.774085 4 6 0 2.703561 -1.427232 -0.379208 5 6 0 1.191400 -1.415521 -0.678693 6 6 0 0.352261 -2.304729 0.246819 7 8 0 0.451194 2.051181 -0.028661 8 8 0 3.148255 1.598089 -0.506601 9 8 0 2.559440 -1.093909 1.954127 10 8 0 3.450087 -0.961708 -1.509289 11 8 0 0.675428 -0.086219 -0.774890 12 8 0 -0.945188 -2.522160 -0.346400 13 15 0 -2.186231 -1.569772 0.026552 14 8 0 -2.653558 -0.808815 -1.274286 15 8 0 -1.952990 -0.707523 1.232929 16 8 0 -3.310305 -2.703846 0.231480 17 15 0 -1.150035 2.308188 -0.045641 18 8 0 -1.204942 3.907188 -0.003865 19 8 0 -1.693076 1.910352 1.387514 20 8 0 -1.856521 1.714552 -1.222469 21 1 0 0.498113 0.421008 1.228988 22 1 0 2.626812 1.534708 1.439722 23 1 0 4.171501 -0.400050 0.809711 24 1 0 3.014719 -2.446984 -0.111359 25 1 0 1.047116 -1.822152 -1.688826 26 1 0 0.808586 -3.295645 0.319807 27 1 0 0.254313 -1.890650 1.249909 28 1 0 3.241339 0.961073 -1.238964 29 1 0 2.807570 -0.546120 2.715162 30 1 0 3.151017 -1.440102 -2.298601 31 1 0 -2.306563 0.138744 -1.341514 32 1 0 -4.092873 -2.334932 0.673192 33 1 0 -1.373006 4.261166 -0.892367 34 1 0 -1.869109 0.923076 1.444160 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3548275 0.2799925 0.1875282 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2355.3852965926 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.60667037 A.U. after 12 cycles Convg = 0.4759D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002901561 RMS 0.000833885 Step number 35 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.24D-01 RLast= 3.40D-01 DXMaxT set to 6.70D-01 Eigenvalues --- 0.00172 0.00581 0.00748 0.00911 0.01026 Eigenvalues --- 0.01147 0.01312 0.01421 0.02001 0.02984 Eigenvalues --- 0.03596 0.03797 0.04269 0.04490 0.04660 Eigenvalues --- 0.04868 0.04954 0.05091 0.05405 0.05604 Eigenvalues --- 0.05797 0.05836 0.06273 0.06516 0.06778 Eigenvalues --- 0.07098 0.07240 0.07345 0.07706 0.09035 Eigenvalues --- 0.10178 0.10697 0.11842 0.11994 0.13250 Eigenvalues --- 0.13907 0.14432 0.15006 0.15276 0.15610 Eigenvalues --- 0.15864 0.16009 0.16019 0.16126 0.16141 Eigenvalues --- 0.16385 0.16403 0.16890 0.17811 0.18164 Eigenvalues --- 0.19567 0.20044 0.21060 0.21567 0.22195 Eigenvalues --- 0.23122 0.24608 0.25364 0.26128 0.26480 Eigenvalues --- 0.27243 0.28106 0.28512 0.34105 0.34305 Eigenvalues --- 0.34345 0.34391 0.34406 0.34414 0.34819 Eigenvalues --- 0.36937 0.38330 0.41348 0.41659 0.42297 Eigenvalues --- 0.42797 0.51245 0.51427 0.51630 0.55355 Eigenvalues --- 0.56941 0.65420 0.73862 0.77089 0.77886 Eigenvalues --- 0.79787 0.83738 0.88818 0.97566 0.99388 Eigenvalues --- 1.00505 1.01263 1.02775 1.06410 1.38393 Eigenvalues --- 3.579491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.62393 0.84632 -0.13982 -0.35725 -0.58034 DIIS coeff's: 0.77026 -0.16309 Cosine: 0.931 > 0.560 Length: 0.668 GDIIS step was calculated using 7 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.01013938 RMS(Int)= 0.00003928 Iteration 2 RMS(Cart)= 0.00011979 RMS(Int)= 0.00000267 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000267 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90067 0.00042 -0.00021 -0.00003 -0.00024 2.90043 R2 2.66777 -0.00097 0.00074 -0.00133 -0.00059 2.66718 R3 2.69194 -0.00199 -0.00059 0.00106 0.00047 2.69241 R4 2.07252 0.00008 -0.00007 0.00028 0.00021 2.07273 R5 2.92354 0.00070 0.00037 0.00062 0.00100 2.92454 R6 2.65535 0.00017 0.00004 0.00012 0.00016 2.65551 R7 2.07552 -0.00010 0.00006 -0.00014 -0.00008 2.07544 R8 2.90276 0.00066 0.00020 0.00045 0.00066 2.90341 R9 2.69410 -0.00004 -0.00017 0.00004 -0.00013 2.69396 R10 2.07563 -0.00005 0.00006 -0.00011 -0.00005 2.07558 R11 2.91316 -0.00026 -0.00019 0.00021 0.00002 2.91318 R12 2.70640 0.00020 -0.00037 0.00048 0.00010 2.70650 R13 2.07737 -0.00006 0.00012 -0.00018 -0.00006 2.07731 R14 2.89777 -0.00063 0.00125 -0.00062 0.00062 2.89839 R15 2.70074 -0.00132 -0.00070 0.00057 -0.00013 2.70061 R16 2.07572 -0.00005 0.00002 -0.00010 -0.00008 2.07564 R17 2.72708 -0.00180 0.00013 -0.00098 -0.00085 2.72623 R18 2.06618 0.00002 0.00006 0.00001 0.00007 2.06626 R19 2.05906 0.00010 0.00025 -0.00006 0.00019 2.05925 R20 3.06478 0.00124 0.00085 -0.00022 0.00063 3.06541 R21 1.84266 0.00030 -0.00050 0.00081 0.00031 1.84297 R22 1.83295 -0.00008 -0.00002 0.00000 -0.00002 1.83294 R23 1.83344 -0.00002 -0.00007 0.00007 0.00001 1.83345 R24 3.03907 -0.00211 -0.00004 -0.00159 -0.00163 3.03744 R25 2.98172 -0.00013 0.00007 0.00007 0.00014 2.98186 R26 2.83662 0.00006 0.00001 -0.00036 -0.00035 2.83626 R27 3.04220 -0.00125 0.00032 -0.00139 -0.00107 3.04113 R28 1.91114 -0.00080 0.00031 -0.00146 -0.00115 1.90999 R29 1.83568 -0.00015 0.00006 -0.00016 -0.00010 1.83558 R30 3.02448 -0.00073 0.00024 -0.00070 -0.00047 3.02402 R31 2.99216 -0.00111 0.00011 -0.00102 -0.00092 2.99124 R32 2.82604 0.00051 0.00010 -0.00015 -0.00005 2.82599 R33 1.83506 -0.00014 0.00010 -0.00017 -0.00007 1.83499 R34 1.89813 0.00045 0.00010 -0.00010 0.00000 1.89813 A1 1.89494 0.00200 0.00078 0.00042 0.00120 1.89614 A2 1.95557 -0.00009 -0.00012 -0.00185 -0.00197 1.95359 A3 1.91437 0.00028 -0.00168 -0.00006 -0.00175 1.91262 A4 1.86166 -0.00136 0.00206 0.00070 0.00276 1.86442 A5 1.91522 -0.00057 -0.00126 0.00064 -0.00064 1.91458 A6 1.92106 -0.00028 0.00031 0.00021 0.00052 1.92158 A7 1.89016 -0.00024 -0.00050 0.00028 -0.00023 1.88993 A8 1.98089 -0.00002 0.00041 -0.00090 -0.00049 1.98040 A9 1.87176 0.00017 0.00024 0.00010 0.00035 1.87210 A10 1.95055 0.00009 0.00123 0.00001 0.00125 1.95180 A11 1.90675 0.00010 -0.00058 0.00006 -0.00052 1.90623 A12 1.86104 -0.00009 -0.00087 0.00048 -0.00040 1.86064 A13 1.93014 0.00018 0.00151 -0.00009 0.00141 1.93156 A14 1.95981 -0.00032 -0.00068 0.00029 -0.00039 1.95942 A15 1.89151 0.00022 0.00018 -0.00018 0.00000 1.89151 A16 1.84461 -0.00000 -0.00099 0.00083 -0.00016 1.84444 A17 1.88957 -0.00014 -0.00042 -0.00027 -0.00068 1.88889 A18 1.94712 0.00008 0.00042 -0.00059 -0.00016 1.94696 A19 1.96017 -0.00112 0.00003 -0.00011 -0.00009 1.96008 A20 1.84015 0.00049 0.00020 -0.00061 -0.00041 1.83975 A21 1.89442 0.00018 -0.00081 0.00105 0.00023 1.89465 A22 1.93430 0.00015 0.00008 -0.00030 -0.00023 1.93407 A23 1.90925 0.00048 -0.00005 0.00059 0.00054 1.90980 A24 1.92436 -0.00019 0.00056 -0.00065 -0.00008 1.92428 A25 1.99888 -0.00016 0.00053 -0.00138 -0.00085 1.99803 A26 1.95442 0.00092 -0.00042 -0.00159 -0.00201 1.95241 A27 1.88041 0.00037 -0.00018 0.00084 0.00066 1.88108 A28 1.96321 -0.00112 -0.00084 0.00153 0.00069 1.96390 A29 1.84262 0.00066 0.00102 0.00013 0.00116 1.84378 A30 1.80802 -0.00066 -0.00003 0.00080 0.00077 1.80879 A31 1.90844 -0.00216 -0.00330 0.00342 0.00012 1.90856 A32 1.91499 0.00023 -0.00029 0.00035 0.00006 1.91505 A33 1.96541 0.00104 0.00102 -0.00017 0.00085 1.96626 A34 1.84016 0.00225 0.00080 0.00038 0.00119 1.84135 A35 1.93357 -0.00096 0.00126 -0.00328 -0.00202 1.93155 A36 1.89703 -0.00029 0.00052 -0.00068 -0.00016 1.89687 A37 2.10749 -0.00087 -0.00185 0.00061 -0.00124 2.10626 A38 1.86490 -0.00017 0.00165 -0.00098 0.00067 1.86557 A39 1.89115 -0.00016 -0.00010 -0.00036 -0.00046 1.89069 A40 1.89757 0.00011 -0.00008 0.00082 0.00073 1.89831 A41 2.02824 0.00024 -0.00179 -0.00168 -0.00347 2.02477 A42 2.10511 -0.00290 -0.00184 0.00625 0.00441 2.10952 A43 1.89966 -0.00057 -0.00225 -0.00090 -0.00314 1.89652 A44 1.98957 -0.00065 -0.00184 0.00085 -0.00099 1.98859 A45 1.72255 0.00021 0.00350 -0.00266 0.00084 1.72339 A46 2.01703 -0.00021 0.00080 -0.00112 -0.00032 2.01672 A47 1.81098 0.00088 0.00140 0.00042 0.00183 1.81281 A48 1.99418 0.00051 -0.00108 0.00315 0.00206 1.99623 A49 1.98782 -0.00144 -0.00423 0.00016 -0.00407 1.98375 A50 1.93142 -0.00012 -0.00087 0.00143 0.00056 1.93198 A51 1.76391 -0.00074 -0.00045 -0.00007 -0.00052 1.76339 A52 1.86431 0.00082 0.00061 -0.00167 -0.00106 1.86325 A53 1.99517 0.00001 0.00040 0.00021 0.00061 1.99579 A54 1.78814 0.00020 -0.00016 0.00171 0.00155 1.78968 A55 1.98332 0.00048 0.00007 -0.00025 -0.00017 1.98314 A56 2.03813 -0.00073 -0.00050 0.00012 -0.00038 2.03775 A57 1.92436 -0.00022 0.00041 -0.00091 -0.00050 1.92385 A58 1.93704 -0.00084 0.00158 0.00033 0.00191 1.93895 D1 -3.04832 0.00057 -0.00362 -0.00194 -0.00555 -3.05387 D2 -0.87162 0.00049 -0.00211 -0.00234 -0.00445 -0.87608 D3 1.17907 0.00048 -0.00280 -0.00221 -0.00500 1.17407 D4 -0.99676 0.00010 -0.00066 -0.00190 -0.00256 -0.99931 D5 1.17994 0.00002 0.00084 -0.00231 -0.00146 1.17848 D6 -3.05255 0.00001 0.00016 -0.00217 -0.00201 -3.05456 D7 1.14218 -0.00012 -0.00153 -0.00293 -0.00446 1.13772 D8 -2.96431 -0.00020 -0.00002 -0.00334 -0.00337 -2.96768 D9 -0.91362 -0.00021 -0.00071 -0.00320 -0.00391 -0.91753 D10 -2.93038 -0.00181 0.01065 0.00155 0.01219 -2.91819 D11 1.24227 -0.00202 0.00918 0.00311 0.01229 1.25457 D12 -0.83822 -0.00059 0.00830 0.00211 0.01041 -0.82781 D13 1.00527 0.00025 0.00512 0.00575 0.01087 1.01615 D14 3.07662 0.00178 0.00728 0.00567 0.01295 3.08957 D15 -1.12986 0.00016 0.00714 0.00696 0.01409 -1.11577 D16 0.95112 -0.00010 -0.00342 -0.00091 -0.00432 0.94679 D17 -1.10462 -0.00001 -0.00273 -0.00207 -0.00480 -1.10943 D18 3.01979 -0.00004 -0.00294 -0.00139 -0.00433 3.01545 D19 -1.24348 0.00003 -0.00443 0.00004 -0.00439 -1.24788 D20 2.98396 0.00013 -0.00374 -0.00113 -0.00487 2.97909 D21 0.82518 0.00009 -0.00395 -0.00045 -0.00440 0.82078 D22 2.98441 0.00002 -0.00373 -0.00060 -0.00432 2.98009 D23 0.92867 0.00012 -0.00304 -0.00176 -0.00480 0.92387 D24 -1.23010 0.00008 -0.00325 -0.00108 -0.00433 -1.23443 D25 -1.35076 0.00047 -0.00807 0.00920 0.00114 -1.34962 D26 0.79301 0.00021 -0.00747 0.00890 0.00142 0.79443 D27 2.87551 0.00033 -0.00803 0.00928 0.00125 2.87676 D28 -0.89144 0.00044 0.00334 0.00063 0.00396 -0.88748 D29 1.21683 0.00030 0.00358 -0.00020 0.00337 1.22020 D30 -3.00461 0.00042 0.00394 -0.00076 0.00318 -3.00143 D31 1.23365 0.00015 0.00275 0.00144 0.00419 1.23784 D32 -2.94127 0.00001 0.00299 0.00061 0.00360 -2.93767 D33 -0.87952 0.00013 0.00335 0.00005 0.00340 -0.87612 D34 -2.96128 0.00016 0.00250 0.00106 0.00356 -2.95773 D35 -0.85302 0.00002 0.00274 0.00023 0.00297 -0.85005 D36 1.20873 0.00015 0.00310 -0.00033 0.00277 1.21150 D37 -1.07736 -0.00008 0.00096 -0.00250 -0.00154 -1.07890 D38 3.09997 -0.00011 0.00015 -0.00309 -0.00294 3.09703 D39 1.05004 0.00002 0.00101 -0.00295 -0.00194 1.04810 D40 -1.42583 0.00084 0.00146 0.00352 0.00498 -1.42086 D41 0.83618 -0.00004 0.00035 0.00298 0.00334 0.83951 D42 2.81325 -0.00013 -0.00001 0.00360 0.00359 2.81684 D43 2.80424 0.00085 0.00113 0.00456 0.00570 2.80993 D44 -1.21694 -0.00003 0.00003 0.00403 0.00405 -1.21289 D45 0.76014 -0.00012 -0.00034 0.00464 0.00431 0.76444 D46 0.67880 0.00068 0.00041 0.00517 0.00558 0.68438 D47 2.94081 -0.00020 -0.00070 0.00464 0.00394 2.94475 D48 -1.36530 -0.00030 -0.00106 0.00525 0.00419 -1.36111 D49 -2.99510 0.00049 -0.00232 0.00779 0.00547 -2.98963 D50 -0.87000 -0.00047 -0.00212 0.00711 0.00498 -0.86502 D51 1.24655 0.00010 -0.00176 0.00722 0.00546 1.25201 D52 -2.85387 -0.00262 -0.00997 0.00222 -0.00774 -2.86161 D53 -0.84359 -0.00100 -0.01101 0.00479 -0.00622 -0.84981 D54 1.27181 -0.00052 -0.00987 0.00406 -0.00581 1.26599 D55 1.17167 -0.00275 -0.00906 0.00432 -0.00474 1.16693 D56 -3.10123 -0.00113 -0.01011 0.00689 -0.00322 -3.10446 D57 -0.98584 -0.00065 -0.00896 0.00615 -0.00281 -0.98865 D58 -0.78826 -0.00181 -0.00920 0.00258 -0.00663 -0.79489 D59 1.22202 -0.00020 -0.01025 0.00514 -0.00511 1.21691 D60 -2.94577 0.00029 -0.00911 0.00441 -0.00470 -2.95047 D61 -0.90268 -0.00080 -0.00458 -0.00632 -0.01090 -0.91359 D62 1.37773 -0.00120 -0.00496 -0.00831 -0.01327 1.36446 D63 -2.92422 -0.00129 -0.00415 -0.00703 -0.01118 -2.93540 D64 -1.63261 -0.00071 -0.02239 0.00949 -0.01290 -1.64551 D65 2.59283 -0.00112 -0.02084 0.00717 -0.01367 2.57915 D66 0.54358 -0.00157 -0.02256 0.00942 -0.01314 0.53045 D67 2.83544 -0.00067 0.00186 -0.00411 -0.00225 2.83319 D68 0.97184 -0.00085 0.00203 -0.00545 -0.00343 0.96841 D69 -1.31050 -0.00057 0.00186 -0.00435 -0.00249 -1.31299 D70 2.03966 -0.00226 0.01519 -0.01916 -0.00397 2.03569 D71 -0.24009 -0.00093 0.01755 -0.01754 0.00002 -0.24007 D72 -2.36126 -0.00137 0.01755 -0.02003 -0.00249 -2.36375 D73 -1.73782 0.00034 0.01909 -0.01197 0.00712 -1.73070 D74 0.52693 -0.00126 0.01519 -0.01254 0.00266 0.52958 D75 2.72392 -0.00007 0.01539 -0.00889 0.00650 2.73043 D76 2.90289 0.00072 -0.01048 0.03085 0.02037 2.92326 D77 -1.42636 0.00041 -0.01134 0.02914 0.01779 -1.40857 D78 0.78510 0.00113 -0.00998 0.03005 0.02008 0.80517 D79 1.75846 -0.00003 -0.00868 0.01405 0.00537 1.76383 D80 -2.60160 0.00067 -0.00821 0.01274 0.00453 -2.59707 D81 -0.38700 0.00019 -0.00891 0.01397 0.00506 -0.38194 D82 -1.47338 -0.00121 -0.00063 -0.01492 -0.01555 -1.48892 D83 2.96347 -0.00073 -0.00026 -0.01496 -0.01523 2.94824 D84 0.78456 -0.00104 0.00008 -0.01604 -0.01596 0.76860 Item Value Threshold Converged? Maximum Force 0.002902 0.002500 NO RMS Force 0.000834 0.001667 YES Maximum Displacement 0.039456 0.010000 NO RMS Displacement 0.010188 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534842 0.000000 3 C 2.498257 1.547598 0.000000 4 C 2.890449 2.536586 1.536420 0.000000 5 C 2.420357 2.939390 2.556347 1.541590 0.000000 6 C 3.143352 3.877227 3.315889 2.586187 1.533764 7 O 1.411410 2.394299 3.737861 4.161703 3.604424 8 O 2.459332 1.405236 2.446855 3.066422 3.600566 9 O 2.958707 2.469675 1.425583 2.361505 2.987004 10 O 3.534933 2.949138 2.362470 1.432220 2.448846 11 O 1.424761 2.453423 2.884570 2.461657 1.429101 12 O 3.866403 4.935683 4.641821 3.810187 2.429022 13 P 3.948174 5.320078 5.426212 4.915582 3.464001 14 O 4.251884 5.707121 6.087316 5.468414 3.940869 15 O 3.422700 4.787065 5.060280 4.990789 3.764047 16 O 5.523817 6.845186 6.784285 6.181503 4.775110 17 P 2.638150 3.933135 5.130279 5.380485 4.446359 18 O 3.819517 4.773757 6.179916 6.626921 5.878088 19 O 3.085177 4.368420 5.359665 5.787866 4.858106 20 O 3.352821 4.756304 5.763318 5.611982 4.410901 21 H 1.096844 2.165050 2.766858 3.289513 2.728522 22 H 2.135993 1.098275 2.172615 3.477701 3.904194 23 H 3.444821 2.161740 1.098349 2.150003 3.482026 24 H 3.843940 3.476796 2.154970 1.099268 2.170706 25 H 3.286934 3.821226 3.461870 2.148705 1.098383 26 H 4.077232 4.545800 3.640858 2.753325 2.163326 27 H 2.915207 3.654457 3.182840 2.975402 2.197184 28 H 2.750577 1.929280 2.486339 2.603182 3.193678 29 H 3.307312 2.649874 1.960287 3.218967 3.861154 30 H 4.059157 3.753287 3.218920 1.971443 2.541036 31 H 3.706657 5.188282 5.803209 5.333187 3.883194 32 H 5.967521 7.351101 7.414585 6.946796 5.541774 33 H 4.365181 5.301444 6.719385 7.026855 6.238645 34 H 3.072651 4.453355 5.185875 5.456937 4.401104 6 7 8 9 10 6 C 0.000000 7 O 4.356012 0.000000 8 O 4.857754 2.779039 0.000000 9 O 3.039784 4.274158 3.694920 0.000000 10 O 3.806496 4.508768 2.775095 3.578031 0.000000 11 O 2.464551 2.277287 3.000804 3.471303 2.996294 12 O 1.442657 4.776183 5.806077 4.425182 4.809711 13 P 2.654077 4.471923 6.230084 5.142796 5.884532 14 O 3.683010 4.379675 6.321598 6.130331 6.117516 15 O 2.975885 3.875649 5.872060 4.585994 6.080158 16 O 3.686318 6.061653 7.797180 6.326564 7.200800 17 P 4.848278 1.622147 4.385694 5.410951 5.841177 18 O 6.396593 2.487141 4.956994 6.551610 6.913979 19 O 4.801674 2.572445 5.203963 5.220408 6.563586 20 O 4.809581 2.620713 5.068867 6.122766 5.969243 21 H 2.881932 2.058816 3.378668 2.657419 4.253002 22 H 4.609477 2.673860 2.015711 2.676894 3.954487 23 H 4.302660 4.534516 2.602561 2.095005 2.490664 24 H 2.691830 5.179686 4.072544 2.509643 2.085584 25 H 2.113590 4.261275 4.192668 4.012666 2.560726 26 H 1.093417 5.362778 5.489231 3.252085 3.974543 27 H 1.089707 4.135377 4.854080 2.534126 4.321070 28 H 4.609189 3.234040 0.975258 3.861016 1.964445 29 H 3.898398 4.453681 3.883755 0.969948 4.292217 30 H 3.882762 4.966971 3.534105 4.307949 0.970219 31 H 3.934752 3.575592 5.695952 5.988054 5.867513 32 H 4.474075 6.353105 8.331811 6.898905 7.981920 33 H 6.874362 2.994735 5.273239 7.226371 7.155824 34 H 4.084013 2.978399 5.432703 4.889463 6.376946 11 12 13 14 15 11 O 0.000000 12 O 2.955148 0.000000 13 P 3.335499 1.607342 0.000000 14 O 3.443567 2.587783 1.577931 0.000000 15 O 3.393649 2.606506 1.500886 2.604871 0.000000 16 O 4.883348 2.441261 1.609297 2.509350 2.614620 17 P 3.106933 4.824973 4.001240 3.647770 3.370533 18 O 4.486918 6.424518 5.549677 5.069758 4.830080 19 O 3.785152 4.792986 3.749874 3.900493 2.622262 20 O 3.151578 4.406380 3.518820 2.623531 3.452539 21 H 2.075340 3.612862 3.536619 4.183061 2.696919 22 H 3.366704 5.678854 5.889598 6.363258 5.099616 23 H 3.848269 5.655745 6.512695 7.141688 6.150839 24 H 3.388391 3.971037 5.282672 6.017416 5.439634 25 H 1.997221 2.506289 3.684471 3.872666 4.354145 26 H 3.394284 2.029777 3.467614 4.549034 3.890270 27 H 2.747555 2.092494 2.747549 3.991535 2.502595 28 H 2.805994 5.520430 6.130230 6.155788 6.005392 29 H 4.122037 5.226360 5.760389 6.758024 4.986893 30 H 3.198794 4.669808 5.836095 5.938314 6.266573 31 H 3.039838 3.140773 2.188952 1.010722 2.729173 32 H 5.482730 3.315782 2.153635 2.855710 2.754648 33 H 4.814788 6.801030 5.943986 5.217574 5.429816 34 H 3.540927 3.968868 2.864039 3.291168 1.632766 16 17 18 19 20 16 O 0.000000 17 P 5.453036 0.000000 18 O 6.928920 1.600241 0.000000 19 O 5.011319 1.582897 2.483224 0.000000 20 O 4.860033 1.495449 2.591378 2.621666 0.000000 21 H 5.015921 2.805220 4.066818 2.644542 3.630124 22 H 7.387154 4.125286 4.724844 4.320871 5.215832 23 H 7.850767 6.031115 6.935154 6.317187 6.709636 24 H 6.342534 6.322218 7.629205 6.575825 6.510870 25 H 4.848963 4.967920 6.392378 5.560314 4.616206 26 H 4.158683 5.936290 7.474582 5.851474 5.875263 27 H 3.800054 4.595968 6.089955 4.247098 4.843348 28 H 7.656542 4.753513 5.481309 5.668867 5.169229 29 H 6.947540 5.601032 6.574071 5.279567 6.509165 30 H 7.059477 6.142864 7.278942 6.946876 6.033361 31 H 3.400451 2.750116 4.121193 3.283408 1.619947 32 H 0.971346 5.535199 6.899543 4.924275 4.983287 33 H 7.300206 2.139686 0.971035 3.289854 2.611199 34 H 4.071169 2.158451 3.382921 1.004448 2.777399 21 22 23 24 25 21 H 0.000000 22 H 2.411720 0.000000 23 H 3.784856 2.556385 0.000000 24 H 4.035711 4.290853 2.526183 0.000000 25 H 3.713842 4.854764 4.246067 2.597338 0.000000 26 H 3.821469 5.274827 4.466511 2.406828 2.501765 27 H 2.304223 4.156146 4.208778 3.127250 3.046245 28 H 3.728038 2.807884 2.630024 3.606035 3.583015 29 H 2.915415 2.445161 2.346593 3.410980 4.913655 30 H 4.782826 4.808077 3.431899 2.414265 2.223885 31 H 3.781997 5.805207 6.833375 6.040499 3.912820 32 H 5.384359 7.793762 8.498272 7.161179 5.688903 33 H 4.766190 5.372049 7.446631 8.061243 6.609837 34 H 2.432080 4.535985 6.216746 6.131870 5.091194 26 27 28 29 30 26 H 0.000000 27 H 1.773799 0.000000 28 H 5.152027 4.819670 0.000000 29 H 4.157054 3.231791 4.254739 0.000000 30 H 3.978648 4.602458 2.634576 5.104180 0.000000 31 H 4.917164 4.152434 5.605449 6.543872 5.769551 32 H 5.010112 4.421765 8.276154 7.428081 7.889816 33 H 7.950870 6.698381 5.698059 7.318454 7.430891 34 H 5.105532 3.514165 5.781704 5.062189 6.698692 31 32 33 34 31 H 0.000000 32 H 3.651594 0.000000 33 H 4.225598 7.286827 0.000000 34 H 2.898242 4.011998 4.101855 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.971861 0.786947 0.300040 2 6 0 2.480955 0.938044 0.535714 3 6 0 3.077813 -0.469090 0.778186 4 6 0 2.714743 -1.418141 -0.374233 5 6 0 1.204418 -1.412490 -0.683080 6 6 0 0.362518 -2.296298 0.245639 7 8 0 0.439127 2.049894 -0.036471 8 8 0 3.144301 1.615375 -0.501534 9 8 0 2.559929 -1.079598 1.957747 10 8 0 3.466401 -0.953277 -1.501249 11 8 0 0.688234 -0.084249 -0.791067 12 8 0 -0.934372 -2.513943 -0.347628 13 15 0 -2.181841 -1.572861 0.028847 14 8 0 -2.644923 -0.804903 -1.269484 15 8 0 -1.955162 -0.717132 1.240871 16 8 0 -3.299956 -2.714185 0.221291 17 15 0 -1.164202 2.296089 -0.045744 18 8 0 -1.228957 3.894329 0.001225 19 8 0 -1.696833 1.888226 1.387963 20 8 0 -1.872477 1.701869 -1.221166 21 1 0 0.492455 0.415039 1.213781 22 1 0 2.610174 1.546445 1.440899 23 1 0 4.171767 -0.379120 0.817416 24 1 0 3.028248 -2.435794 -0.101311 25 1 0 1.066683 -1.826574 -1.691052 26 1 0 0.817750 -3.287297 0.324673 27 1 0 0.262200 -1.877415 1.246606 28 1 0 3.246156 0.980515 -1.234818 29 1 0 2.804142 -0.529450 2.718337 30 1 0 3.171029 -1.431436 -2.292099 31 1 0 -2.295408 0.141705 -1.327205 32 1 0 -4.093215 -2.349297 0.646861 33 1 0 -1.407920 4.249289 -0.884712 34 1 0 -1.879780 0.901874 1.438514 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3562160 0.2795013 0.1877033 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2356.2025124006 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.60682947 A.U. after 11 cycles Convg = 0.3860D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005027389 RMS 0.000810894 Step number 36 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.81D-01 RLast= 7.09D-02 DXMaxT set to 6.70D-01 Eigenvalues --- 0.00119 0.00587 0.00754 0.00927 0.01014 Eigenvalues --- 0.01183 0.01231 0.01375 0.01794 0.02984 Eigenvalues --- 0.03639 0.03948 0.04237 0.04472 0.04714 Eigenvalues --- 0.04839 0.04960 0.05099 0.05406 0.05602 Eigenvalues --- 0.05830 0.05866 0.06210 0.06537 0.06759 Eigenvalues --- 0.07096 0.07241 0.07343 0.07757 0.09065 Eigenvalues --- 0.10097 0.10628 0.11832 0.11941 0.13236 Eigenvalues --- 0.13802 0.14368 0.14504 0.15272 0.15613 Eigenvalues --- 0.15960 0.16012 0.16022 0.16100 0.16154 Eigenvalues --- 0.16354 0.16399 0.16931 0.17869 0.18235 Eigenvalues --- 0.19496 0.20057 0.20879 0.21550 0.22233 Eigenvalues --- 0.23006 0.24552 0.24704 0.25888 0.26459 Eigenvalues --- 0.27249 0.27692 0.28400 0.34109 0.34306 Eigenvalues --- 0.34346 0.34386 0.34406 0.34413 0.34822 Eigenvalues --- 0.36902 0.38102 0.41359 0.41654 0.42381 Eigenvalues --- 0.43228 0.51249 0.51433 0.51636 0.55045 Eigenvalues --- 0.57177 0.65374 0.74043 0.77120 0.78297 Eigenvalues --- 0.80865 0.83416 0.88869 0.98756 0.99387 Eigenvalues --- 1.01192 1.01285 1.02741 1.07362 1.55568 Eigenvalues --- 5.748091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.44619 -0.03253 -0.09546 -0.23031 -0.08789 Cosine: 0.976 > 0.670 Length: 0.616 GDIIS step was calculated using 5 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.05598192 RMS(Int)= 0.00226395 Iteration 2 RMS(Cart)= 0.00485503 RMS(Int)= 0.00001821 Iteration 3 RMS(Cart)= 0.00001700 RMS(Int)= 0.00001555 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001555 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90043 -0.00001 0.00008 0.00081 0.00090 2.90133 R2 2.66718 0.00032 -0.00013 -0.00287 -0.00300 2.66418 R3 2.69241 0.00050 0.00024 0.00253 0.00277 2.69518 R4 2.07273 -0.00001 0.00018 0.00018 0.00036 2.07310 R5 2.92454 -0.00045 -0.00043 0.00036 -0.00007 2.92447 R6 2.65551 0.00009 -0.00020 0.00009 -0.00011 2.65541 R7 2.07544 -0.00008 0.00032 -0.00013 0.00019 2.07563 R8 2.90341 -0.00037 -0.00006 -0.00036 -0.00042 2.90299 R9 2.69396 0.00004 -0.00019 -0.00003 -0.00022 2.69374 R10 2.07558 -0.00003 0.00019 -0.00014 0.00005 2.07563 R11 2.91318 0.00028 0.00033 -0.00062 -0.00029 2.91289 R12 2.70650 0.00011 -0.00112 0.00116 0.00004 2.70654 R13 2.07731 -0.00003 0.00006 -0.00029 -0.00023 2.07709 R14 2.89839 0.00036 0.00053 -0.00011 0.00042 2.89881 R15 2.70061 0.00111 0.00092 0.00048 0.00140 2.70201 R16 2.07564 -0.00006 -0.00017 0.00014 -0.00004 2.07561 R17 2.72623 -0.00041 -0.00024 -0.00117 -0.00141 2.72482 R18 2.06626 0.00000 -0.00030 -0.00028 -0.00058 2.06568 R19 2.05925 0.00001 0.00009 0.00029 0.00038 2.05963 R20 3.06541 0.00043 -0.00028 -0.00117 -0.00145 3.06396 R21 1.84297 0.00012 -0.00043 0.00065 0.00022 1.84319 R22 1.83294 -0.00006 0.00006 -0.00007 -0.00001 1.83293 R23 1.83345 -0.00003 -0.00007 0.00004 -0.00003 1.83341 R24 3.03744 -0.00251 0.00059 -0.00245 -0.00186 3.03557 R25 2.98186 -0.00062 -0.00028 0.00076 0.00048 2.98234 R26 2.83626 0.00029 -0.00027 -0.00101 -0.00128 2.83498 R27 3.04113 -0.00105 -0.00081 -0.00234 -0.00315 3.03798 R28 1.90999 0.00043 0.00172 -0.00360 -0.00189 1.90810 R29 1.83558 -0.00006 -0.00018 -0.00033 -0.00051 1.83507 R30 3.02402 -0.00062 -0.00083 -0.00091 -0.00175 3.02227 R31 2.99124 -0.00137 -0.00100 -0.00117 -0.00217 2.98907 R32 2.82599 0.00028 0.00077 -0.00066 0.00012 2.82610 R33 1.83499 -0.00005 -0.00008 -0.00028 -0.00036 1.83463 R34 1.89813 0.00118 -0.00024 -0.00026 -0.00050 1.89763 A1 1.89614 -0.00193 -0.00237 0.00025 -0.00212 1.89403 A2 1.95359 -0.00017 0.00127 -0.00056 0.00070 1.95429 A3 1.91262 0.00044 -0.00118 0.00076 -0.00042 1.91220 A4 1.86442 0.00114 0.00337 -0.00062 0.00275 1.86717 A5 1.91458 0.00074 -0.00095 0.00078 -0.00018 1.91440 A6 1.92158 -0.00022 -0.00010 -0.00061 -0.00071 1.92087 A7 1.88993 0.00072 0.00047 0.00142 0.00188 1.89181 A8 1.98040 -0.00031 -0.00190 0.00043 -0.00147 1.97893 A9 1.87210 -0.00002 -0.00129 -0.00033 -0.00162 1.87048 A10 1.95180 -0.00043 0.00145 -0.00000 0.00145 1.95325 A11 1.90623 -0.00015 -0.00019 -0.00054 -0.00073 1.90549 A12 1.86064 0.00020 0.00140 -0.00108 0.00031 1.86095 A13 1.93156 -0.00042 0.00056 0.00027 0.00082 1.93237 A14 1.95942 0.00023 -0.00034 -0.00024 -0.00059 1.95883 A15 1.89151 -0.00005 0.00027 0.00004 0.00032 1.89182 A16 1.84444 0.00020 0.00022 -0.00089 -0.00067 1.84377 A17 1.88889 0.00005 0.00013 0.00005 0.00019 1.88907 A18 1.94696 -0.00001 -0.00081 0.00078 -0.00004 1.94692 A19 1.96008 0.00046 -0.00043 -0.00035 -0.00080 1.95928 A20 1.83975 -0.00040 0.00005 0.00029 0.00035 1.84009 A21 1.89465 -0.00007 -0.00021 0.00064 0.00043 1.89508 A22 1.93407 0.00012 0.00129 -0.00021 0.00109 1.93516 A23 1.90980 -0.00030 -0.00074 0.00022 -0.00052 1.90928 A24 1.92428 0.00019 0.00007 -0.00060 -0.00053 1.92375 A25 1.99803 -0.00225 -0.00200 -0.00093 -0.00293 1.99510 A26 1.95241 -0.00052 0.00017 -0.00182 -0.00166 1.95074 A27 1.88108 0.00052 0.00046 -0.00008 0.00038 1.88146 A28 1.96390 0.00263 0.00037 0.00264 0.00301 1.96691 A29 1.84378 0.00028 0.00058 0.00010 0.00067 1.84445 A30 1.80879 -0.00050 0.00078 0.00020 0.00098 1.80976 A31 1.90856 0.00251 0.00560 0.00421 0.00980 1.91836 A32 1.91505 -0.00108 -0.00121 0.00061 -0.00058 1.91448 A33 1.96626 0.00007 0.00099 0.00063 0.00161 1.96787 A34 1.84135 -0.00098 -0.00352 -0.00230 -0.00582 1.83553 A35 1.93155 -0.00077 -0.00234 -0.00195 -0.00434 1.92720 A36 1.89687 0.00015 0.00015 -0.00142 -0.00129 1.89558 A37 2.10626 0.00503 0.00339 0.00080 0.00419 2.11044 A38 1.86557 -0.00047 0.00269 -0.00134 0.00136 1.86693 A39 1.89069 -0.00005 -0.00000 -0.00045 -0.00045 1.89024 A40 1.89831 -0.00004 0.00115 -0.00069 0.00046 1.89877 A41 2.02477 -0.00011 -0.00220 -0.00112 -0.00333 2.02144 A42 2.10952 0.00434 0.00454 0.00229 0.00683 2.11635 A43 1.89652 -0.00001 0.00571 0.00577 0.01149 1.90802 A44 1.98859 -0.00052 -0.00152 -0.00322 -0.00473 1.98386 A45 1.72339 -0.00026 -0.00821 -0.00801 -0.01620 1.70719 A46 2.01672 0.00086 -0.00088 -0.00245 -0.00335 2.01337 A47 1.81281 -0.00042 0.00143 -0.00004 0.00144 1.81425 A48 1.99623 0.00018 0.00293 0.00768 0.01056 2.00679 A49 1.98375 0.00065 0.00420 0.00085 0.00505 1.98881 A50 1.93198 0.00000 0.00088 0.00283 0.00372 1.93570 A51 1.76339 -0.00072 0.00011 -0.00113 -0.00102 1.76237 A52 1.86325 0.00100 0.00049 -0.00192 -0.00143 1.86182 A53 1.99579 -0.00021 0.00100 0.00030 0.00129 1.99708 A54 1.78968 -0.00021 0.00287 0.00291 0.00579 1.79547 A55 1.98314 -0.00004 -0.00345 -0.00028 -0.00373 1.97941 A56 2.03775 0.00011 -0.00068 0.00013 -0.00055 2.03720 A57 1.92385 -0.00003 -0.00117 -0.00158 -0.00275 1.92111 A58 1.93895 -0.00039 0.00170 -0.00038 0.00131 1.94027 D1 -3.05387 0.00012 -0.00225 0.00446 0.00221 -3.05166 D2 -0.87608 -0.00012 -0.00136 0.00583 0.00448 -0.87160 D3 1.17407 -0.00006 -0.00158 0.00453 0.00296 1.17703 D4 -0.99931 0.00021 0.00115 0.00352 0.00467 -0.99464 D5 1.17848 -0.00003 0.00205 0.00489 0.00694 1.18542 D6 -3.05456 0.00002 0.00183 0.00359 0.00542 -3.04914 D7 1.13772 0.00012 0.00106 0.00290 0.00395 1.14167 D8 -2.96768 -0.00012 0.00195 0.00427 0.00622 -2.96146 D9 -0.91753 -0.00006 0.00173 0.00297 0.00470 -0.91283 D10 -2.91819 -0.00056 0.00143 -0.00464 -0.00323 -2.92142 D11 1.25457 0.00005 -0.00071 -0.00376 -0.00446 1.25010 D12 -0.82781 -0.00075 -0.00203 -0.00310 -0.00512 -0.83293 D13 1.01615 -0.00043 0.00058 0.00124 0.00180 1.01795 D14 3.08957 -0.00216 0.00051 0.00084 0.00135 3.09092 D15 -1.11577 -0.00073 0.00128 0.00108 0.00236 -1.11341 D16 0.94679 -0.00003 -0.00236 -0.00295 -0.00531 0.94148 D17 -1.10943 -0.00015 -0.00279 -0.00185 -0.00463 -1.11406 D18 3.01545 -0.00025 -0.00171 -0.00270 -0.00441 3.01104 D19 -1.24788 0.00015 -0.00127 -0.00454 -0.00581 -1.25369 D20 2.97909 0.00003 -0.00170 -0.00343 -0.00513 2.97396 D21 0.82078 -0.00007 -0.00063 -0.00429 -0.00491 0.81587 D22 2.98009 0.00026 -0.00374 -0.00285 -0.00660 2.97349 D23 0.92387 0.00014 -0.00417 -0.00175 -0.00592 0.91795 D24 -1.23443 0.00004 -0.00310 -0.00260 -0.00570 -1.24014 D25 -1.34962 0.00018 -0.02941 0.01250 -0.01691 -1.36653 D26 0.79443 0.00056 -0.02910 0.01470 -0.01441 0.78003 D27 2.87676 0.00025 -0.02765 0.01336 -0.01428 2.86247 D28 -0.88748 -0.00038 0.00044 -0.00145 -0.00100 -0.88848 D29 1.22020 -0.00022 0.00180 -0.00171 0.00010 1.22030 D30 -3.00143 -0.00025 0.00180 -0.00193 -0.00013 -3.00156 D31 1.23784 -0.00021 0.00048 -0.00215 -0.00166 1.23617 D32 -2.93767 -0.00006 0.00184 -0.00240 -0.00057 -2.93824 D33 -0.87612 -0.00009 0.00184 -0.00263 -0.00079 -0.87691 D34 -2.95773 -0.00010 -0.00029 -0.00169 -0.00197 -2.95970 D35 -0.85005 0.00006 0.00107 -0.00195 -0.00088 -0.85093 D36 1.21150 0.00003 0.00107 -0.00218 -0.00110 1.21040 D37 -1.07890 -0.00016 -0.00108 -0.00315 -0.00424 -1.08314 D38 3.09703 0.00009 -0.00172 -0.00276 -0.00447 3.09256 D39 1.04810 -0.00007 -0.00158 -0.00270 -0.00428 1.04382 D40 -1.42086 -0.00064 0.00359 0.00496 0.00854 -1.41231 D41 0.83951 0.00058 0.00246 0.00620 0.00867 0.84818 D42 2.81684 0.00000 0.00374 0.00544 0.00918 2.82603 D43 2.80993 -0.00051 0.00295 0.00495 0.00790 2.81783 D44 -1.21289 0.00071 0.00183 0.00619 0.00802 -1.20486 D45 0.76444 0.00013 0.00311 0.00543 0.00854 0.77298 D46 0.68438 -0.00062 0.00252 0.00569 0.00821 0.69259 D47 2.94475 0.00060 0.00140 0.00692 0.00833 2.95308 D48 -1.36111 0.00001 0.00268 0.00617 0.00885 -1.35226 D49 -2.98963 -0.00017 -0.00559 0.02072 0.01513 -2.97450 D50 -0.86502 0.00021 -0.00537 0.02037 0.01499 -0.85003 D51 1.25201 0.00004 -0.00540 0.02010 0.01470 1.26672 D52 -2.86161 0.00066 0.01082 0.02030 0.03113 -2.83048 D53 -0.84981 0.00029 0.00909 0.02025 0.02933 -0.82048 D54 1.26599 -0.00023 0.00909 0.01929 0.02836 1.29436 D55 1.16693 0.00102 0.01206 0.02129 0.03337 1.20030 D56 -3.10446 0.00065 0.01032 0.02124 0.03157 -3.07289 D57 -0.98865 0.00013 0.01033 0.02028 0.03060 -0.95805 D58 -0.79489 0.00022 0.01064 0.01974 0.03040 -0.76449 D59 1.21691 -0.00016 0.00891 0.01969 0.02860 1.24551 D60 -2.95047 -0.00068 0.00891 0.01873 0.02763 -2.92284 D61 -0.91359 -0.00002 -0.00239 -0.00623 -0.00861 -0.92220 D62 1.36446 -0.00132 -0.00471 -0.00681 -0.01152 1.35294 D63 -2.93540 -0.00009 -0.00344 -0.00540 -0.00883 -2.94423 D64 -1.64551 -0.00161 0.04653 0.03229 0.07882 -1.56669 D65 2.57915 -0.00106 0.04703 0.03072 0.07779 2.65694 D66 0.53045 -0.00029 0.05010 0.03470 0.08476 0.61521 D67 2.83319 -0.00027 -0.00365 -0.00789 -0.01153 2.82165 D68 0.96841 -0.00007 -0.00695 -0.01006 -0.01701 0.95141 D69 -1.31299 -0.00091 -0.00724 -0.00882 -0.01606 -1.32906 D70 2.03569 0.00058 -0.06587 -0.05357 -0.11939 1.91629 D71 -0.24007 -0.00017 -0.06837 -0.05260 -0.12091 -0.36098 D72 -2.36375 0.00001 -0.06600 -0.05530 -0.12141 -2.48516 D73 -1.73070 -0.00055 -0.03995 -0.03413 -0.07408 -1.80478 D74 0.52958 -0.00055 -0.03767 -0.03545 -0.07311 0.45647 D75 2.73043 -0.00008 -0.03339 -0.02720 -0.06060 2.66983 D76 2.92326 0.00057 0.03831 0.06538 0.10366 3.02692 D77 -1.40857 0.00037 0.04210 0.06888 0.11095 -1.29762 D78 0.80517 0.00126 0.04391 0.07071 0.11468 0.91985 D79 1.76383 -0.00024 0.02643 0.03243 0.05886 1.82269 D80 -2.59707 0.00054 0.02781 0.03089 0.05870 -2.53837 D81 -0.38194 0.00050 0.02693 0.03295 0.05988 -0.32207 D82 -1.48892 -0.00115 0.00971 -0.02856 -0.01885 -1.50777 D83 2.94824 -0.00060 0.00837 -0.02782 -0.01945 2.92879 D84 0.76860 -0.00045 0.01099 -0.02978 -0.01879 0.74981 Item Value Threshold Converged? Maximum Force 0.005027 0.002500 NO RMS Force 0.000811 0.001667 YES Maximum Displacement 0.326072 0.010000 NO RMS Displacement 0.056516 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535317 0.000000 3 C 2.500306 1.547563 0.000000 4 C 2.890615 2.537090 1.536198 0.000000 5 C 2.419703 2.939675 2.555350 1.541436 0.000000 6 C 3.138558 3.869076 3.307181 2.583805 1.533986 7 O 1.409824 2.391620 3.736560 4.159998 3.605048 8 O 2.458507 1.405180 2.447977 3.071843 3.607675 9 O 2.963075 2.469064 1.425466 2.360636 2.984134 10 O 3.532581 2.950205 2.362617 1.432239 2.449647 11 O 1.426230 2.455597 2.886018 2.460746 1.429840 12 O 3.894558 4.953501 4.645376 3.809356 2.436999 13 P 3.954574 5.326418 5.434454 4.897533 3.431885 14 O 4.189030 5.630081 6.006976 5.356810 3.828873 15 O 3.468058 4.846504 5.128768 5.030277 3.776169 16 O 5.539331 6.867170 6.816914 6.176863 4.749409 17 P 2.639238 3.932248 5.133202 5.381920 4.450032 18 O 3.815396 4.765109 6.174049 6.624493 5.881082 19 O 3.077171 4.366169 5.357884 5.776947 4.839864 20 O 3.363746 4.761606 5.777061 5.626204 4.432915 21 H 1.097037 2.165303 2.770980 3.290830 2.725596 22 H 2.135258 1.098376 2.172118 3.477265 3.901522 23 H 3.446381 2.161966 1.098375 2.149966 3.481518 24 H 3.845308 3.477222 2.155003 1.099147 2.170100 25 H 3.288579 3.826003 3.462494 2.148842 1.098364 26 H 4.061803 4.519973 3.608862 2.738029 2.162875 27 H 2.900020 3.644697 3.186790 2.986857 2.198668 28 H 2.758453 1.930236 2.483595 2.609341 3.209986 29 H 3.315051 2.650656 1.959882 3.217973 3.859679 30 H 4.047277 3.748294 3.218121 1.971756 2.536646 31 H 3.652726 5.124507 5.742325 5.255872 3.811348 32 H 6.004964 7.406999 7.494342 6.968437 5.526449 33 H 4.385600 5.325403 6.743807 7.054308 6.266214 34 H 3.081457 4.471245 5.206170 5.460258 4.389510 6 7 8 9 10 6 C 0.000000 7 O 4.354304 0.000000 8 O 4.857509 2.772547 0.000000 9 O 3.026166 4.275999 3.694821 0.000000 10 O 3.806913 4.503799 2.782271 3.577673 0.000000 11 O 2.467817 2.279524 3.004951 3.474818 2.991594 12 O 1.441910 4.816043 5.832278 4.420511 4.813398 13 P 2.657672 4.477796 6.220944 5.176926 5.846321 14 O 3.640908 4.330136 6.217555 6.090972 5.971494 15 O 2.996787 3.904810 5.915118 4.677259 6.103408 16 O 3.713135 6.066423 7.792865 6.400816 7.162935 17 P 4.855731 1.621380 4.377739 5.420443 5.835835 18 O 6.398848 2.484789 4.943688 6.548711 6.908352 19 O 4.780737 2.569543 5.197651 5.224473 6.549175 20 O 4.847741 2.621197 5.061577 6.148257 5.969387 21 H 2.872285 2.057465 3.377670 2.664852 4.252210 22 H 4.594786 2.671312 2.015961 2.673121 3.956997 23 H 4.294704 4.531996 2.602520 2.094897 2.491434 24 H 2.690626 5.179014 4.077143 2.509320 2.085132 25 H 2.114286 4.266068 4.207563 4.008743 2.565424 26 H 1.093112 5.352976 5.476085 3.206356 3.969772 27 H 1.089908 4.116915 4.849172 2.540176 4.329471 28 H 4.619860 3.238513 0.975374 3.859823 1.969016 29 H 3.885283 4.459024 3.882526 0.969945 4.291568 30 H 3.883874 4.951114 3.534972 4.307651 0.970201 31 H 3.916716 3.527986 5.610874 5.958216 5.763030 32 H 4.532747 6.361553 8.340689 7.046535 7.950391 33 H 6.894509 3.018560 5.299794 7.247165 7.185207 34 H 4.072243 2.985354 5.441730 4.921215 6.372834 11 12 13 14 15 11 O 0.000000 12 O 2.987109 0.000000 13 P 3.307826 1.606356 0.000000 14 O 3.332686 2.597812 1.578187 0.000000 15 O 3.402588 2.601100 1.500209 2.601772 0.000000 16 O 4.854491 2.422212 1.607630 2.509647 2.621478 17 P 3.109998 4.878682 4.020340 3.652400 3.379961 18 O 4.491283 6.477776 5.571197 5.087557 4.838606 19 O 3.769849 4.808295 3.773495 3.937808 2.630617 20 O 3.167002 4.494822 3.538143 2.632167 3.445026 21 H 2.076262 3.634175 3.568446 4.162880 2.767602 22 H 3.367834 5.692000 5.908226 6.308728 5.170196 23 H 3.848814 5.656583 6.518654 7.052349 6.221541 24 H 3.388259 3.957895 5.270219 5.915963 5.484664 25 H 1.998578 2.505635 3.618495 3.722987 4.335401 26 H 3.395627 2.024551 3.481886 4.521114 3.914158 27 H 2.740651 2.088939 2.773243 3.970125 2.542936 28 H 2.820635 5.555433 6.119570 6.043276 6.048217 29 H 4.128263 5.225988 5.808581 6.736675 5.093654 30 H 3.182671 4.667477 5.774457 5.764801 6.264583 31 H 2.956832 3.185324 2.191799 1.009723 2.713559 32 H 5.449953 3.308176 2.154452 2.805258 2.805971 33 H 4.842798 6.866074 5.949623 5.215799 5.417317 34 H 3.530163 3.978030 2.886824 3.325140 1.640932 16 17 18 19 20 16 O 0.000000 17 P 5.462428 0.000000 18 O 6.941195 1.599317 0.000000 19 O 5.043585 1.581748 2.487353 0.000000 20 O 4.849887 1.495510 2.587485 2.620289 0.000000 21 H 5.067454 2.809610 4.061123 2.637584 3.649944 22 H 7.428604 4.123981 4.712509 4.323122 5.219765 23 H 7.881994 6.031999 6.926661 6.317405 6.718473 24 H 6.349724 6.326289 7.628046 6.566839 6.530370 25 H 4.772196 4.972635 6.401806 5.538859 4.637065 26 H 4.207194 5.940867 7.471640 5.825470 5.918267 27 H 3.867308 4.582446 6.067501 4.208645 4.859332 28 H 7.644905 4.757849 5.482011 5.669618 5.176172 29 H 7.041205 5.614857 6.572934 5.293969 6.536952 30 H 6.989821 6.124861 7.263188 6.918071 6.019886 31 H 3.390323 2.747697 4.130672 3.302163 1.629569 32 H 0.971078 5.530864 6.896631 4.986261 4.912662 33 H 7.280832 2.136842 0.970846 3.278100 2.593283 34 H 4.103849 2.158124 3.384527 1.004181 2.771000 21 22 23 24 25 21 H 0.000000 22 H 2.408762 0.000000 23 H 3.789154 2.558365 0.000000 24 H 4.039012 4.290034 2.525998 0.000000 25 H 3.710992 4.856807 4.247629 2.593411 0.000000 26 H 3.798849 5.238618 4.434405 2.389687 2.513593 27 H 2.282900 4.138376 4.215558 3.148966 3.045750 28 H 3.735156 2.807489 2.619406 3.609339 3.608480 29 H 2.927205 2.443001 2.344633 3.409488 4.911516 30 H 4.773593 4.804882 3.434472 2.419605 2.222886 31 H 3.761403 5.756093 6.765107 5.973735 3.823085 32 H 5.481849 7.884458 8.578726 7.205002 5.600277 33 H 4.776895 5.390890 7.471436 8.088243 6.644849 34 H 2.451423 4.562001 6.239570 6.138472 5.068071 26 27 28 29 30 26 H 0.000000 27 H 1.772893 0.000000 28 H 5.151542 4.826609 0.000000 29 H 4.110042 3.234487 4.250901 0.000000 30 H 3.986733 4.609130 2.636327 5.103441 0.000000 31 H 4.910079 4.133901 5.521020 6.525598 5.645297 32 H 5.096198 4.545137 8.267628 7.607044 7.810903 33 H 7.970195 6.690248 5.739121 7.340179 7.448349 34 H 5.091981 3.493344 5.794832 5.107785 6.676477 31 32 33 34 31 H 0.000000 32 H 3.585587 0.000000 33 H 4.220800 7.223884 0.000000 34 H 2.910291 4.082555 4.084426 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.974238 0.790148 0.298476 2 6 0 2.488231 0.939371 0.505261 3 6 0 3.087826 -0.465385 0.754451 4 6 0 2.697272 -1.431048 -0.374650 5 6 0 1.180137 -1.427543 -0.647259 6 6 0 0.361986 -2.288008 0.324000 7 8 0 0.443045 2.049776 -0.046159 8 8 0 3.132561 1.604650 -0.551514 9 8 0 2.594926 -1.057179 1.953944 10 8 0 3.423682 -0.985195 -1.525672 11 8 0 0.667135 -0.098897 -0.773633 12 8 0 -0.938339 -2.559972 -0.236620 13 15 0 -2.181602 -1.577425 0.026593 14 8 0 -2.541692 -0.821076 -1.310922 15 8 0 -2.012964 -0.702899 1.233817 16 8 0 -3.324325 -2.700743 0.156275 17 15 0 -1.157337 2.309722 -0.037465 18 8 0 -1.206060 3.907663 0.007545 19 8 0 -1.675774 1.900729 1.399851 20 8 0 -1.885037 1.725714 -1.206198 21 1 0 0.510014 0.434710 1.226727 22 1 0 2.633732 1.557882 1.401197 23 1 0 4.182591 -0.377477 0.768228 24 1 0 3.015313 -2.445037 -0.093936 25 1 0 1.016624 -1.865016 -1.641384 26 1 0 0.835134 -3.266907 0.437056 27 1 0 0.263629 -1.833340 1.309648 28 1 0 3.233502 0.958542 -1.275193 29 1 0 2.860566 -0.498265 2.700834 30 1 0 3.100227 -1.464884 -2.304495 31 1 0 -2.225784 0.137589 -1.337503 32 1 0 -4.169589 -2.305735 0.425513 33 1 0 -1.444144 4.258476 -0.865832 34 1 0 -1.883133 0.919221 1.444840 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3539526 0.2806618 0.1876178 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2355.8026430975 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.60707765 A.U. after 12 cycles Convg = 0.4343D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001639579 RMS 0.000475821 Step number 37 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 3.72D-01 DXMaxT set to 9.47D-01 Eigenvalues --- 0.00116 0.00582 0.00752 0.00848 0.00957 Eigenvalues --- 0.01066 0.01220 0.01348 0.01828 0.02994 Eigenvalues --- 0.03667 0.04009 0.04236 0.04453 0.04698 Eigenvalues --- 0.04842 0.04953 0.05106 0.05407 0.05604 Eigenvalues --- 0.05829 0.06107 0.06210 0.06679 0.06743 Eigenvalues --- 0.07090 0.07245 0.07332 0.07792 0.09055 Eigenvalues --- 0.09917 0.10667 0.11868 0.11986 0.13228 Eigenvalues --- 0.13595 0.14307 0.14501 0.15272 0.15625 Eigenvalues --- 0.15941 0.16018 0.16027 0.16099 0.16184 Eigenvalues --- 0.16377 0.16440 0.17191 0.17924 0.18517 Eigenvalues --- 0.19432 0.20050 0.20585 0.21521 0.22475 Eigenvalues --- 0.23407 0.24684 0.25524 0.25978 0.26804 Eigenvalues --- 0.27526 0.27814 0.28402 0.34110 0.34307 Eigenvalues --- 0.34351 0.34384 0.34407 0.34413 0.34824 Eigenvalues --- 0.37289 0.38066 0.41363 0.41654 0.42401 Eigenvalues --- 0.43969 0.51247 0.51432 0.51637 0.54882 Eigenvalues --- 0.57183 0.65261 0.74507 0.77124 0.78423 Eigenvalues --- 0.81787 0.83425 0.88877 0.98714 0.99390 Eigenvalues --- 1.01198 1.01289 1.03017 1.07785 1.53466 Eigenvalues --- 5.725871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.13192 1.48789 -0.97752 -0.90941 0.12377 DIIS coeff's: 0.36715 -0.22379 Cosine: 0.853 > 0.500 Length: 0.797 GDIIS step was calculated using 7 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.05114040 RMS(Int)= 0.00256655 Iteration 2 RMS(Cart)= 0.00421618 RMS(Int)= 0.00002697 Iteration 3 RMS(Cart)= 0.00001377 RMS(Int)= 0.00002538 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002538 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90133 0.00018 0.00020 0.00031 0.00053 2.90186 R2 2.66418 -0.00038 -0.00328 -0.00141 -0.00469 2.65949 R3 2.69518 -0.00136 0.00280 0.00028 0.00307 2.69826 R4 2.07310 -0.00003 0.00048 -0.00031 0.00016 2.07326 R5 2.92447 -0.00034 0.00054 -0.00056 0.00000 2.92447 R6 2.65541 0.00003 -0.00003 0.00006 0.00003 2.65543 R7 2.07563 -0.00010 -0.00009 0.00010 0.00001 2.07564 R8 2.90299 -0.00005 0.00027 -0.00046 -0.00019 2.90280 R9 2.69374 0.00011 0.00004 0.00012 0.00016 2.69390 R10 2.07563 -0.00002 -0.00012 0.00001 -0.00011 2.07552 R11 2.91289 0.00019 -0.00011 0.00066 0.00053 2.91343 R12 2.70654 0.00005 0.00061 -0.00034 0.00027 2.70681 R13 2.07709 -0.00002 -0.00028 0.00003 -0.00025 2.07684 R14 2.89881 -0.00044 0.00016 -0.00026 -0.00010 2.89871 R15 2.70201 -0.00050 0.00078 -0.00031 0.00045 2.70246 R16 2.07561 -0.00008 0.00001 -0.00001 -0.00000 2.07560 R17 2.72482 -0.00088 -0.00105 -0.00113 -0.00218 2.72263 R18 2.06568 0.00003 -0.00027 -0.00026 -0.00052 2.06516 R19 2.05963 -0.00005 0.00001 0.00041 0.00042 2.06005 R20 3.06396 0.00060 -0.00075 -0.00073 -0.00148 3.06249 R21 1.84319 0.00004 0.00096 -0.00111 -0.00014 1.84305 R22 1.83293 -0.00005 0.00003 -0.00008 -0.00005 1.83288 R23 1.83341 -0.00003 0.00008 -0.00007 0.00001 1.83343 R24 3.03557 -0.00135 -0.00214 -0.00322 -0.00536 3.03022 R25 2.98234 0.00039 0.00028 0.00042 0.00071 2.98305 R26 2.83498 0.00066 -0.00083 -0.00027 -0.00110 2.83389 R27 3.03798 -0.00035 -0.00336 -0.00273 -0.00609 3.03189 R28 1.90810 0.00061 -0.00310 -0.00092 -0.00403 1.90407 R29 1.83507 0.00017 -0.00046 -0.00026 -0.00072 1.83435 R30 3.02227 0.00001 -0.00177 -0.00132 -0.00309 3.01918 R31 2.98907 -0.00022 -0.00238 -0.00175 -0.00413 2.98494 R32 2.82610 0.00044 -0.00019 0.00019 -0.00000 2.82610 R33 1.83463 0.00011 -0.00035 -0.00027 -0.00062 1.83401 R34 1.89763 0.00136 -0.00027 0.00106 0.00079 1.89842 A1 1.89403 0.00079 0.00048 0.00195 0.00245 1.89648 A2 1.95429 -0.00008 -0.00175 -0.00086 -0.00264 1.95165 A3 1.91220 0.00045 -0.00182 0.00270 0.00088 1.91308 A4 1.86717 -0.00089 0.00292 -0.00574 -0.00280 1.86437 A5 1.91440 -0.00014 0.00058 0.00083 0.00141 1.91581 A6 1.92087 -0.00015 -0.00025 0.00097 0.00073 1.92160 A7 1.89181 0.00030 0.00037 0.00012 0.00048 1.89228 A8 1.97893 -0.00008 -0.00095 -0.00086 -0.00180 1.97713 A9 1.87048 0.00011 -0.00068 0.00235 0.00168 1.87216 A10 1.95325 -0.00047 0.00076 -0.00198 -0.00122 1.95203 A11 1.90549 -0.00005 -0.00006 0.00006 0.00001 1.90550 A12 1.86095 0.00021 0.00051 0.00053 0.00104 1.86199 A13 1.93237 -0.00040 0.00021 -0.00057 -0.00039 1.93198 A14 1.95883 -0.00005 0.00012 -0.00080 -0.00068 1.95816 A15 1.89182 0.00012 -0.00006 -0.00024 -0.00029 1.89154 A16 1.84377 0.00035 0.00054 0.00075 0.00130 1.84507 A17 1.88907 -0.00001 -0.00007 -0.00004 -0.00010 1.88897 A18 1.94692 -0.00002 -0.00074 0.00094 0.00019 1.94711 A19 1.95928 -0.00014 -0.00049 -0.00043 -0.00099 1.95829 A20 1.84009 -0.00015 -0.00079 0.00022 -0.00056 1.83954 A21 1.89508 -0.00005 0.00141 -0.00075 0.00069 1.89577 A22 1.93516 0.00011 -0.00015 0.00008 -0.00006 1.93510 A23 1.90928 0.00006 0.00082 -0.00028 0.00056 1.90984 A24 1.92375 0.00016 -0.00085 0.00120 0.00034 1.92409 A25 1.99510 -0.00058 -0.00255 0.00092 -0.00161 1.99349 A26 1.95074 0.00006 -0.00241 -0.00204 -0.00451 1.94624 A27 1.88146 0.00034 0.00095 0.00015 0.00112 1.88257 A28 1.96691 0.00020 0.00280 0.00082 0.00363 1.97054 A29 1.84445 0.00041 0.00011 0.00060 0.00069 1.84514 A30 1.80976 -0.00036 0.00166 -0.00043 0.00124 1.81100 A31 1.91836 0.00083 0.00928 -0.00012 0.00915 1.92750 A32 1.91448 -0.00018 -0.00084 0.00075 -0.00007 1.91440 A33 1.96787 -0.00013 0.00071 -0.00019 0.00052 1.96839 A34 1.83553 0.00032 -0.00249 -0.00028 -0.00280 1.83273 A35 1.92720 -0.00079 -0.00590 0.00133 -0.00462 1.92258 A36 1.89558 -0.00004 -0.00104 -0.00151 -0.00258 1.89300 A37 2.11044 0.00021 0.00038 -0.00095 -0.00057 2.10987 A38 1.86693 -0.00082 -0.00021 -0.00138 -0.00159 1.86534 A39 1.89024 0.00005 -0.00036 0.00013 -0.00023 1.89001 A40 1.89877 -0.00003 0.00119 -0.00159 -0.00040 1.89837 A41 2.02144 0.00012 -0.00402 0.00142 -0.00272 2.01872 A42 2.11635 -0.00022 0.00655 0.00443 0.01097 2.12732 A43 1.90802 0.00023 0.00483 0.00466 0.00949 1.91751 A44 1.98386 -0.00041 -0.00047 -0.00357 -0.00398 1.97987 A45 1.70719 0.00010 -0.01068 -0.00274 -0.01336 1.69383 A46 2.01337 0.00024 -0.00351 -0.00040 -0.00396 2.00941 A47 1.81425 -0.00076 0.00146 -0.00180 -0.00027 1.81398 A48 2.00679 0.00056 0.00775 0.00386 0.01158 2.01837 A49 1.98881 0.00063 0.00137 0.00249 0.00386 1.99267 A50 1.93570 0.00006 0.00344 0.00277 0.00622 1.94191 A51 1.76237 -0.00061 -0.00028 -0.00153 -0.00180 1.76057 A52 1.86182 0.00104 -0.00257 -0.00040 -0.00297 1.85885 A53 1.99708 -0.00051 0.00092 -0.00007 0.00084 1.99793 A54 1.79547 0.00006 0.00529 0.00280 0.00809 1.80356 A55 1.97941 0.00061 -0.00247 0.00097 -0.00150 1.97791 A56 2.03720 -0.00053 -0.00053 -0.00154 -0.00207 2.03513 A57 1.92111 -0.00001 -0.00229 0.00041 -0.00188 1.91923 A58 1.94027 -0.00070 0.00213 -0.00174 0.00038 1.94065 D1 -3.05166 0.00055 -0.00428 0.00749 0.00321 -3.04845 D2 -0.87160 0.00011 -0.00369 0.00440 0.00071 -0.87089 D3 1.17703 0.00039 -0.00405 0.00609 0.00204 1.17907 D4 -0.99464 -0.00009 -0.00142 0.00116 -0.00025 -0.99489 D5 1.18542 -0.00053 -0.00082 -0.00193 -0.00275 1.18267 D6 -3.04914 -0.00025 -0.00118 -0.00024 -0.00142 -3.05056 D7 1.14167 -0.00002 -0.00422 0.00372 -0.00050 1.14117 D8 -2.96146 -0.00046 -0.00362 0.00063 -0.00300 -2.96446 D9 -0.91283 -0.00018 -0.00398 0.00231 -0.00167 -0.91450 D10 -2.92142 -0.00164 0.00466 -0.00647 -0.00182 -2.92324 D11 1.25010 -0.00147 0.00480 -0.00325 0.00157 1.25168 D12 -0.83293 -0.00070 0.00310 -0.00153 0.00156 -0.83137 D13 1.01795 -0.00004 0.00842 -0.00029 0.00810 1.02605 D14 3.09092 0.00032 0.00986 -0.00201 0.00784 3.09876 D15 -1.11341 -0.00046 0.01212 -0.00384 0.00828 -1.10513 D16 0.94148 -0.00000 -0.00265 0.00149 -0.00117 0.94031 D17 -1.11406 -0.00014 -0.00355 0.00145 -0.00211 -1.11617 D18 3.01104 -0.00017 -0.00265 0.00096 -0.00170 3.00934 D19 -1.25369 0.00021 -0.00224 0.00389 0.00165 -1.25204 D20 2.97396 0.00007 -0.00314 0.00384 0.00071 2.97467 D21 0.81587 0.00004 -0.00224 0.00336 0.00112 0.81699 D22 2.97349 0.00027 -0.00329 0.00439 0.00110 2.97459 D23 0.91795 0.00013 -0.00419 0.00435 0.00016 0.91811 D24 -1.24014 0.00010 -0.00329 0.00386 0.00057 -1.23957 D25 -1.36653 0.00055 0.00194 0.00489 0.00684 -1.35969 D26 0.78003 0.00053 0.00230 0.00286 0.00516 0.78518 D27 2.86247 0.00033 0.00299 0.00214 0.00513 2.86760 D28 -0.88848 0.00001 0.00002 -0.00345 -0.00343 -0.89190 D29 1.22030 -0.00002 -0.00095 -0.00347 -0.00441 1.21589 D30 -3.00156 0.00006 -0.00166 -0.00232 -0.00397 -3.00553 D31 1.23617 -0.00005 0.00062 -0.00429 -0.00366 1.23251 D32 -2.93824 -0.00009 -0.00035 -0.00430 -0.00465 -2.94289 D33 -0.87691 -0.00001 -0.00106 -0.00315 -0.00421 -0.88112 D34 -2.95970 0.00011 0.00001 -0.00281 -0.00279 -2.96249 D35 -0.85093 0.00007 -0.00096 -0.00282 -0.00378 -0.85470 D36 1.21040 0.00015 -0.00167 -0.00167 -0.00334 1.20706 D37 -1.08314 -0.00018 -0.00490 -0.00565 -0.01056 -1.09370 D38 3.09256 0.00012 -0.00558 -0.00497 -0.01053 3.08202 D39 1.04382 -0.00007 -0.00543 -0.00585 -0.01128 1.03255 D40 -1.41231 0.00037 0.00776 0.00273 0.01047 -1.40184 D41 0.84818 0.00018 0.00721 0.00283 0.01005 0.85823 D42 2.82603 -0.00003 0.00849 0.00134 0.00982 2.83584 D43 2.81783 0.00057 0.00917 0.00268 0.01185 2.82968 D44 -1.20486 0.00039 0.00863 0.00279 0.01143 -1.19344 D45 0.77298 0.00018 0.00990 0.00129 0.01119 0.78418 D46 0.69259 0.00026 0.00978 0.00131 0.01109 0.70367 D47 2.95308 0.00008 0.00924 0.00142 0.01066 2.96374 D48 -1.35226 -0.00013 0.01052 -0.00008 0.01043 -1.34183 D49 -2.97450 0.00007 0.01957 -0.00306 0.01654 -2.95796 D50 -0.85003 -0.00013 0.01841 -0.00341 0.01497 -0.83506 D51 1.26672 0.00013 0.01877 -0.00290 0.01587 1.28258 D52 -2.83048 -0.00097 0.01433 0.00778 0.02209 -2.80839 D53 -0.82048 -0.00021 0.01609 0.00780 0.02386 -0.79661 D54 1.29436 -0.00048 0.01465 0.00627 0.02088 1.31523 D55 1.20030 -0.00071 0.01747 0.00910 0.02662 1.22692 D56 -3.07289 0.00005 0.01924 0.00912 0.02840 -3.04449 D57 -0.95805 -0.00022 0.01780 0.00759 0.02541 -0.93264 D58 -0.76449 -0.00061 0.01413 0.00888 0.02301 -0.74148 D59 1.24551 0.00015 0.01589 0.00890 0.02479 1.27030 D60 -2.92284 -0.00012 0.01445 0.00737 0.02180 -2.90104 D61 -0.92220 -0.00025 -0.01114 -0.00156 -0.01268 -0.93488 D62 1.35294 -0.00083 -0.01437 -0.00138 -0.01575 1.33719 D63 -2.94423 -0.00047 -0.01207 -0.00055 -0.01259 -2.95682 D64 -1.56669 -0.00023 0.04393 0.01743 0.06137 -1.50532 D65 2.65694 -0.00062 0.04161 0.01677 0.05844 2.71538 D66 0.61521 -0.00035 0.04728 0.01804 0.06526 0.68047 D67 2.82165 -0.00073 -0.01011 0.00116 -0.00895 2.81271 D68 0.95141 -0.00087 -0.01499 -0.00119 -0.01617 0.93523 D69 -1.32906 -0.00066 -0.01281 0.00129 -0.01152 -1.34057 D70 1.91629 0.00093 -0.07686 -0.01934 -0.09611 1.82018 D71 -0.36098 0.00074 -0.07579 -0.01989 -0.09564 -0.45662 D72 -2.48516 0.00020 -0.07820 -0.02124 -0.09957 -2.58472 D73 -1.80478 -0.00054 -0.04192 -0.02893 -0.07086 -1.87564 D74 0.45647 -0.00070 -0.04119 -0.03002 -0.07119 0.38528 D75 2.66983 -0.00041 -0.03237 -0.02671 -0.05908 2.61074 D76 3.02692 0.00066 0.08469 0.04938 0.13398 -3.12229 D77 -1.29762 0.00075 0.08670 0.05298 0.13966 -1.15795 D78 0.91985 0.00084 0.08835 0.05363 0.14209 1.06194 D79 1.82269 -0.00030 0.04308 0.02000 0.06309 1.88578 D80 -2.53837 0.00064 0.04179 0.01991 0.06170 -2.47667 D81 -0.32207 0.00039 0.04342 0.02058 0.06399 -0.25808 D82 -1.50777 -0.00091 -0.02430 -0.02795 -0.05227 -1.56004 D83 2.92879 -0.00060 -0.02518 -0.02719 -0.05236 2.87642 D84 0.74981 -0.00110 -0.02576 -0.02963 -0.05540 0.69441 Item Value Threshold Converged? Maximum Force 0.001640 0.002500 YES RMS Force 0.000476 0.001667 YES Maximum Displacement 0.372946 0.010000 NO RMS Displacement 0.051377 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535600 0.000000 3 C 2.500966 1.547565 0.000000 4 C 2.890132 2.536670 1.536098 0.000000 5 C 2.419216 2.939953 2.554654 1.541719 0.000000 6 C 3.132000 3.860881 3.298612 2.582654 1.533934 7 O 1.407342 2.391988 3.735942 4.156471 3.601443 8 O 2.457306 1.405193 2.446981 3.069254 3.607626 9 O 2.964351 2.468575 1.425552 2.361779 2.982347 10 O 3.526970 2.946410 2.362148 1.432382 2.449950 11 O 1.427857 2.454971 2.884937 2.457421 1.430078 12 O 3.913322 4.965008 4.645788 3.809634 2.443800 13 P 3.969786 5.340131 5.445872 4.887403 3.411089 14 O 4.151926 5.579242 5.948421 5.272115 3.744488 15 O 3.520868 4.911311 5.198600 5.075183 3.797422 16 O 5.557166 6.886007 6.836994 6.164496 4.722914 17 P 2.636012 3.931635 5.131125 5.375827 4.442522 18 O 3.807920 4.760633 6.168531 6.617253 5.873460 19 O 3.061822 4.357628 5.344263 5.755092 4.811194 20 O 3.367194 4.764065 5.779676 5.625307 4.433718 21 H 1.097124 2.166260 2.772264 3.290151 2.721647 22 H 2.136775 1.098381 2.172131 3.477020 3.901502 23 H 3.446665 2.161713 1.098317 2.149758 3.481227 24 H 3.846730 3.477364 2.155334 1.099017 2.170665 25 H 3.290716 3.830519 3.463862 2.149924 1.098363 26 H 4.046077 4.496841 3.580804 2.727016 2.162570 27 H 2.883420 3.633720 3.186690 2.995476 2.199158 28 H 2.752680 1.929115 2.482803 2.605280 3.206690 29 H 3.323871 2.654501 1.959785 3.218462 3.861081 30 H 4.031480 3.738020 3.216377 1.971622 2.530719 31 H 3.640045 5.104123 5.720248 5.219420 3.777203 32 H 6.046844 7.457906 7.555204 6.970817 5.500837 33 H 4.403760 5.356146 6.770531 7.077845 6.281995 34 H 3.105698 4.505407 5.237254 5.473108 4.385683 6 7 8 9 10 6 C 0.000000 7 O 4.345803 0.000000 8 O 4.851331 2.772149 0.000000 9 O 3.013730 4.276066 3.693919 0.000000 10 O 3.808102 4.494201 2.775036 3.578739 0.000000 11 O 2.470938 2.276485 3.000272 3.476632 2.981155 12 O 1.440756 4.837946 5.846771 4.413000 4.818295 13 P 2.662298 4.487658 6.219191 5.206719 5.819346 14 O 3.607348 4.300502 6.143380 6.061342 5.859385 15 O 3.022612 3.937435 5.963645 4.764126 6.132382 16 O 3.728312 6.074672 7.786537 6.453122 7.123077 17 P 4.845189 1.620599 4.376313 5.419515 5.823399 18 O 6.384917 2.481081 4.941963 6.541897 6.896572 19 O 4.743654 2.564335 5.190997 5.211037 6.523998 20 O 4.853389 2.621240 5.058919 6.154806 5.958713 21 H 2.859535 2.056380 3.377609 2.666905 4.247602 22 H 4.584536 2.674897 2.016738 2.672525 3.953588 23 H 4.287000 4.531518 2.601328 2.095062 2.492307 24 H 2.693316 5.176994 4.073868 2.513178 2.085397 25 H 2.114768 4.265852 4.213817 4.006400 2.571052 26 H 1.092835 5.337951 5.458947 3.166678 3.969322 27 H 1.090131 4.094367 4.839063 2.541947 4.334708 28 H 4.612665 3.231818 0.975300 3.858505 1.961263 29 H 3.875555 4.468323 3.884540 0.969918 4.291035 30 H 3.885336 4.928265 3.520158 4.308657 0.970208 31 H 3.914027 3.514225 5.573417 5.954477 5.705481 32 H 4.575927 6.379960 8.343328 7.168607 7.901187 33 H 6.895224 3.042793 5.342434 7.264421 7.211044 34 H 4.060780 3.005881 5.468578 4.958364 6.377613 11 12 13 14 15 11 O 0.000000 12 O 3.014223 0.000000 13 P 3.298881 1.603521 0.000000 14 O 3.259430 2.604500 1.578562 0.000000 15 O 3.426783 2.594833 1.499629 2.598346 0.000000 16 O 4.837291 2.403510 1.604406 2.507127 2.627842 17 P 3.105656 4.900841 4.030517 3.659451 3.380923 18 O 4.486084 6.498377 5.580621 5.099048 4.836788 19 O 3.749844 4.797516 3.787726 3.970067 2.631072 20 O 3.169337 4.535432 3.536651 2.635316 3.417902 21 H 2.078256 3.644389 3.602124 4.156183 2.841945 22 H 3.368956 5.702348 5.935898 6.278827 5.249261 23 H 3.846511 5.655279 6.527766 6.986476 6.292855 24 H 3.386973 3.950746 5.263934 5.837307 5.534867 25 H 1.999721 2.507094 3.567809 3.606567 4.327272 26 H 3.396656 2.021259 3.492015 4.496097 3.940237 27 H 2.735184 2.084840 2.798019 3.954319 2.588720 28 H 2.809048 5.564949 6.100259 5.944229 6.080694 29 H 4.135993 5.224264 5.854575 6.726339 5.199008 30 H 3.159956 4.667952 5.725521 5.626548 6.268808 31 H 2.924161 3.222272 2.193093 1.007593 2.698441 32 H 5.424311 3.296351 2.155450 2.740987 2.871017 33 H 4.860803 6.893778 5.940183 5.208413 5.389086 34 H 3.533696 3.971663 2.899444 3.348129 1.642160 16 17 18 19 20 16 O 0.000000 17 P 5.470469 0.000000 18 O 6.949685 1.597682 0.000000 19 O 5.074826 1.579562 2.492359 0.000000 20 O 4.831305 1.495508 2.584826 2.616740 0.000000 21 H 5.114118 2.806916 4.051986 2.620275 3.656041 22 H 7.469206 4.127484 4.709822 4.323682 5.225434 23 H 7.899199 6.030289 6.921981 6.306540 6.719700 24 H 6.344467 6.322055 7.621933 6.546542 6.531885 25 H 4.700533 4.966135 6.398343 5.508504 4.636872 26 H 4.234314 5.927703 7.453385 5.782814 5.927445 27 H 3.920209 4.554535 6.033838 4.156062 4.847749 28 H 7.614743 4.748836 5.475099 5.652805 5.165447 29 H 7.114983 5.625088 6.575887 5.296640 6.553165 30 H 6.921001 6.097329 7.237159 6.878064 5.992670 31 H 3.375082 2.754589 4.137155 3.321631 1.632751 32 H 0.970697 5.540813 6.907181 5.072235 4.845979 33 H 7.255399 2.133845 0.970515 3.265072 2.579157 34 H 4.129267 2.156724 3.383260 1.004600 2.750510 21 22 23 24 25 21 H 0.000000 22 H 2.411981 0.000000 23 H 3.790666 2.557885 0.000000 24 H 4.041234 4.290678 2.524954 0.000000 25 H 3.707403 4.860529 4.250042 2.590658 0.000000 26 H 3.774370 5.209650 4.406733 2.380640 2.524101 27 H 2.259277 4.124991 4.217783 3.169388 3.044822 28 H 3.730423 2.807736 2.620990 3.604639 3.612020 29 H 2.939289 2.447525 2.340749 3.410136 4.912197 30 H 4.759990 4.795725 3.436933 2.425567 2.221908 31 H 3.768374 5.748523 6.738194 5.942961 3.772514 32 H 5.581203 7.976100 8.636773 7.222931 5.501126 33 H 4.783266 5.421270 7.503291 8.110379 6.665264 34 H 2.485497 4.609781 6.273636 6.153839 5.051138 26 27 28 29 30 26 H 0.000000 27 H 1.771205 0.000000 28 H 5.137807 4.816963 0.000000 29 H 4.069881 3.237077 4.251966 0.000000 30 H 3.998127 4.612566 2.619909 5.102947 0.000000 31 H 4.913940 4.130268 5.466469 6.535986 5.566303 32 H 5.155081 4.656069 8.231640 7.765038 7.713346 33 H 7.970727 6.667637 5.776361 7.366551 7.457284 34 H 5.077771 3.477060 5.807489 5.164769 6.660892 31 32 33 34 31 H 0.000000 32 H 3.508106 0.000000 33 H 4.210756 7.169056 0.000000 34 H 2.916373 4.165630 4.057750 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986160 0.791797 0.297785 2 6 0 2.505009 0.926362 0.479610 3 6 0 3.093486 -0.481830 0.735832 4 6 0 2.673589 -1.456005 -0.375143 5 6 0 1.151229 -1.441196 -0.618240 6 6 0 0.345243 -2.272603 0.387791 7 8 0 0.461993 2.048816 -0.056845 8 8 0 3.138430 1.569710 -0.597167 9 8 0 2.614602 -1.052610 1.951182 10 8 0 3.381309 -1.027335 -1.544372 11 8 0 0.655985 -0.107249 -0.761213 12 8 0 -0.960610 -2.574481 -0.140788 13 15 0 -2.196034 -1.566017 0.026571 14 8 0 -2.470915 -0.823230 -1.338920 15 8 0 -2.078517 -0.672502 1.225198 16 8 0 -3.349738 -2.678516 0.100271 17 15 0 -1.135181 2.321982 -0.029324 18 8 0 -1.167224 3.918919 0.007446 19 8 0 -1.635399 1.914223 1.412388 20 8 0 -1.883076 1.741183 -1.186851 21 1 0 0.531605 0.451681 1.236605 22 1 0 2.673007 1.554198 1.365070 23 1 0 4.189137 -0.405576 0.729924 24 1 0 2.988425 -2.469732 -0.090407 25 1 0 0.962316 -1.896657 -1.599702 26 1 0 0.824532 -3.244374 0.530031 27 1 0 0.254091 -1.787113 1.359581 28 1 0 3.213982 0.913204 -1.314454 29 1 0 2.907575 -0.492389 2.686750 30 1 0 3.028842 -1.501465 -2.313963 31 1 0 -2.198420 0.146807 -1.343058 32 1 0 -4.226367 -2.271219 0.189061 33 1 0 -1.467955 4.264101 -0.848305 34 1 0 -1.895560 0.944467 1.445713 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3533169 0.2812499 0.1877671 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2356.5596190167 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.60733285 A.U. after 12 cycles Convg = 0.4252D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004703690 RMS 0.000735664 Step number 38 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 3.76D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00167 0.00587 0.00706 0.00790 0.00949 Eigenvalues --- 0.01068 0.01207 0.01345 0.01716 0.03018 Eigenvalues --- 0.03677 0.03976 0.04203 0.04450 0.04738 Eigenvalues --- 0.04828 0.04966 0.05114 0.05387 0.05606 Eigenvalues --- 0.05828 0.06000 0.06219 0.06630 0.06736 Eigenvalues --- 0.07081 0.07255 0.07335 0.07727 0.09040 Eigenvalues --- 0.09980 0.10508 0.11877 0.12019 0.13090 Eigenvalues --- 0.13613 0.14250 0.14521 0.15249 0.15877 Eigenvalues --- 0.15972 0.16019 0.16028 0.16094 0.16279 Eigenvalues --- 0.16424 0.16478 0.17148 0.17908 0.18557 Eigenvalues --- 0.19329 0.20005 0.20462 0.21477 0.22830 Eigenvalues --- 0.23453 0.24827 0.25482 0.26026 0.26798 Eigenvalues --- 0.27491 0.27787 0.28460 0.34107 0.34307 Eigenvalues --- 0.34350 0.34382 0.34408 0.34412 0.34824 Eigenvalues --- 0.36949 0.38233 0.41378 0.41646 0.42403 Eigenvalues --- 0.43965 0.51374 0.51439 0.51637 0.56093 Eigenvalues --- 0.57090 0.66062 0.75155 0.77121 0.78406 Eigenvalues --- 0.80159 0.84148 0.88864 0.98099 0.99412 Eigenvalues --- 1.00755 1.01368 1.02986 1.07237 1.54684 Eigenvalues --- 5.157191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.52852 -1.64735 1.11883 Cosine: 0.861 > 0.840 Length: 1.400 GDIIS step was calculated using 3 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.02843750 RMS(Int)= 0.00044921 Iteration 2 RMS(Cart)= 0.00156391 RMS(Int)= 0.00002187 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00002185 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002185 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90186 0.00028 -0.00072 0.00022 -0.00052 2.90134 R2 2.65949 0.00060 0.00088 0.00103 0.00191 2.66140 R3 2.69826 -0.00219 -0.00148 0.00091 -0.00057 2.69769 R4 2.07326 -0.00008 -0.00032 -0.00029 -0.00061 2.07265 R5 2.92447 0.00020 0.00007 0.00113 0.00119 2.92566 R6 2.65543 0.00012 0.00013 0.00026 0.00039 2.65582 R7 2.07564 -0.00013 -0.00021 -0.00045 -0.00065 2.07499 R8 2.90280 0.00034 0.00037 0.00019 0.00057 2.90337 R9 2.69390 0.00004 0.00033 0.00004 0.00037 2.69428 R10 2.07552 -0.00000 -0.00011 -0.00014 -0.00025 2.07527 R11 2.91343 -0.00005 0.00061 -0.00101 -0.00039 2.91303 R12 2.70681 -0.00004 0.00010 0.00077 0.00087 2.70768 R13 2.07684 0.00003 0.00012 0.00005 0.00018 2.07702 R14 2.89871 -0.00056 -0.00052 0.00105 0.00052 2.89924 R15 2.70246 -0.00092 -0.00132 0.00138 0.00007 2.70252 R16 2.07560 -0.00008 0.00004 -0.00007 -0.00003 2.07557 R17 2.72263 -0.00110 0.00043 -0.00093 -0.00051 2.72213 R18 2.06516 0.00008 0.00037 0.00002 0.00039 2.06555 R19 2.06005 -0.00004 -0.00020 0.00021 0.00000 2.06005 R20 3.06249 0.00101 0.00084 0.00184 0.00269 3.06517 R21 1.84305 0.00014 -0.00032 0.00067 0.00035 1.84340 R22 1.83288 -0.00007 -0.00002 -0.00021 -0.00023 1.83265 R23 1.83343 0.00002 0.00004 0.00008 0.00013 1.83355 R24 3.03022 0.00013 -0.00075 -0.00312 -0.00386 3.02635 R25 2.98305 0.00090 -0.00017 0.00178 0.00161 2.98466 R26 2.83389 0.00072 0.00085 -0.00031 0.00054 2.83443 R27 3.03189 0.00150 0.00030 -0.00014 0.00016 3.03205 R28 1.90407 0.00177 -0.00002 -0.00037 -0.00039 1.90369 R29 1.83435 0.00043 0.00019 0.00036 0.00054 1.83490 R30 3.01918 0.00124 0.00032 0.00115 0.00147 3.02065 R31 2.98494 0.00145 0.00025 0.00015 0.00040 2.98534 R32 2.82610 0.00067 -0.00013 0.00021 0.00008 2.82618 R33 1.83401 0.00041 0.00007 0.00048 0.00055 1.83455 R34 1.89842 0.00130 0.00098 0.00203 0.00301 1.90143 A1 1.89648 0.00145 0.00366 0.00100 0.00464 1.90112 A2 1.95165 0.00002 -0.00218 -0.00218 -0.00435 1.94730 A3 1.91308 0.00053 0.00094 -0.00066 0.00027 1.91335 A4 1.86437 -0.00100 -0.00456 0.00395 -0.00060 1.86378 A5 1.91581 -0.00059 0.00094 -0.00021 0.00073 1.91653 A6 1.92160 -0.00043 0.00117 -0.00174 -0.00058 1.92102 A7 1.89228 -0.00009 -0.00185 0.00073 -0.00111 1.89118 A8 1.97713 0.00012 0.00069 0.00270 0.00339 1.98052 A9 1.87216 0.00016 0.00270 0.00065 0.00335 1.87551 A10 1.95203 -0.00018 -0.00227 -0.00068 -0.00296 1.94907 A11 1.90550 0.00004 0.00083 -0.00071 0.00012 1.90563 A12 1.86199 -0.00003 0.00021 -0.00281 -0.00261 1.85938 A13 1.93198 -0.00006 -0.00112 0.00122 0.00011 1.93209 A14 1.95816 -0.00011 0.00030 0.00003 0.00033 1.95849 A15 1.89154 0.00009 -0.00051 -0.00083 -0.00134 1.89020 A16 1.84507 0.00005 0.00143 -0.00138 0.00006 1.84513 A17 1.88897 0.00002 -0.00026 -0.00074 -0.00101 1.88796 A18 1.94711 0.00001 0.00014 0.00171 0.00186 1.94897 A19 1.95829 -0.00067 0.00037 -0.00027 0.00014 1.95843 A20 1.83954 0.00031 -0.00068 0.00119 0.00048 1.84002 A21 1.89577 0.00006 -0.00011 0.00012 0.00000 1.89577 A22 1.93510 0.00002 -0.00125 -0.00235 -0.00361 1.93149 A23 1.90984 0.00033 0.00088 0.00114 0.00200 1.91184 A24 1.92409 -0.00005 0.00077 0.00019 0.00098 1.92507 A25 1.99349 0.00034 0.00242 0.00003 0.00244 1.99593 A26 1.94624 0.00043 -0.00052 -0.00273 -0.00322 1.94302 A27 1.88257 0.00018 0.00016 -0.00035 -0.00021 1.88237 A28 1.97054 -0.00104 -0.00145 0.00463 0.00317 1.97371 A29 1.84514 0.00037 -0.00039 -0.00066 -0.00103 1.84411 A30 1.81100 -0.00028 -0.00044 -0.00117 -0.00161 1.80939 A31 1.92750 -0.00105 -0.00613 -0.00303 -0.00914 1.91836 A32 1.91440 0.00045 0.00061 0.00172 0.00232 1.91672 A33 1.96839 -0.00001 -0.00153 0.00070 -0.00083 1.96756 A34 1.83273 0.00127 0.00503 0.00130 0.00635 1.83908 A35 1.92258 -0.00034 0.00242 0.00113 0.00359 1.92617 A36 1.89300 -0.00021 0.00008 -0.00175 -0.00164 1.89136 A37 2.10987 -0.00170 -0.00498 -0.00157 -0.00655 2.10332 A38 1.86534 -0.00054 -0.00236 -0.00231 -0.00467 1.86067 A39 1.89001 0.00004 0.00038 -0.00016 0.00022 1.89023 A40 1.89837 0.00001 -0.00073 -0.00107 -0.00179 1.89658 A41 2.01872 0.00030 0.00229 -0.00274 -0.00043 2.01829 A42 2.12732 -0.00470 -0.00184 0.00483 0.00299 2.13031 A43 1.91751 -0.00069 -0.00784 -0.00955 -0.01741 1.90010 A44 1.97987 -0.00030 0.00319 0.00031 0.00339 1.98326 A45 1.69383 0.00135 0.01107 0.00580 0.01683 1.71066 A46 2.00941 0.00000 0.00166 0.00026 0.00193 2.01133 A47 1.81398 -0.00054 -0.00176 -0.00026 -0.00204 1.81195 A48 2.01837 0.00032 -0.00569 0.00378 -0.00188 2.01649 A49 1.99267 -0.00063 -0.00361 -0.00820 -0.01182 1.98085 A50 1.94191 -0.00018 -0.00087 -0.00070 -0.00157 1.94034 A51 1.76057 -0.00064 0.00019 -0.00354 -0.00336 1.75721 A52 1.85885 0.00059 0.00003 -0.00371 -0.00369 1.85517 A53 1.99793 0.00001 -0.00100 0.00420 0.00320 2.00113 A54 1.80356 0.00034 -0.00220 0.00292 0.00071 1.80428 A55 1.97791 0.00044 0.00338 -0.00104 0.00234 1.98025 A56 2.03513 -0.00068 -0.00048 0.00044 -0.00005 2.03508 A57 1.91923 0.00011 0.00208 -0.00038 0.00170 1.92092 A58 1.94065 -0.00101 -0.00127 -0.00237 -0.00363 1.93702 D1 -3.04845 0.00033 -0.00078 -0.00408 -0.00485 -3.05330 D2 -0.87089 0.00012 -0.00464 -0.00250 -0.00713 -0.87802 D3 1.17907 0.00025 -0.00223 -0.00399 -0.00621 1.17286 D4 -0.99489 0.00003 -0.00536 0.00011 -0.00524 -1.00014 D5 1.18267 -0.00019 -0.00922 0.00169 -0.00753 1.17514 D6 -3.05056 -0.00006 -0.00682 0.00020 -0.00661 -3.05717 D7 1.14117 -0.00014 -0.00468 -0.00404 -0.00872 1.13245 D8 -2.96446 -0.00035 -0.00854 -0.00246 -0.01100 -2.97546 D9 -0.91450 -0.00022 -0.00614 -0.00395 -0.01008 -0.92458 D10 -2.92324 -0.00194 0.00265 0.00809 0.01073 -2.91251 D11 1.25168 -0.00218 0.00583 0.00787 0.01369 1.26537 D12 -0.83137 -0.00077 0.00656 0.00777 0.01433 -0.81704 D13 1.02605 0.00016 0.00226 0.00841 0.01069 1.03674 D14 3.09876 0.00131 0.00263 0.01085 0.01350 3.11226 D15 -1.10513 -0.00022 0.00173 0.01196 0.01371 -1.09142 D16 0.94031 -0.00011 0.00532 -0.00459 0.00074 0.94105 D17 -1.11617 -0.00006 0.00406 -0.00368 0.00038 -1.11579 D18 3.00934 -0.00006 0.00404 -0.00529 -0.00125 3.00809 D19 -1.25204 -0.00007 0.00737 -0.00813 -0.00075 -1.25279 D20 2.97467 -0.00002 0.00611 -0.00721 -0.00110 2.97356 D21 0.81699 -0.00002 0.00609 -0.00882 -0.00273 0.81426 D22 2.97459 0.00005 0.00796 -0.00380 0.00417 2.97876 D23 0.91811 0.00010 0.00670 -0.00288 0.00382 0.92193 D24 -1.23957 0.00010 0.00668 -0.00449 0.00219 -1.23738 D25 -1.35969 0.00055 0.02253 0.02932 0.05184 -1.30785 D26 0.78518 0.00038 0.01884 0.03181 0.05065 0.83583 D27 2.86760 0.00031 0.01869 0.02880 0.04750 2.91510 D28 -0.89190 0.00024 -0.00069 0.00209 0.00139 -0.89051 D29 1.21589 0.00009 -0.00244 -0.00016 -0.00261 1.21327 D30 -3.00553 0.00022 -0.00196 0.00075 -0.00122 -3.00675 D31 1.23251 0.00010 -0.00007 0.00196 0.00188 1.23439 D32 -2.94289 -0.00005 -0.00182 -0.00030 -0.00212 -2.94500 D33 -0.88112 0.00008 -0.00134 0.00062 -0.00072 -0.88184 D34 -2.96249 0.00015 0.00073 0.00284 0.00358 -2.95892 D35 -0.85470 0.00000 -0.00101 0.00059 -0.00043 -0.85513 D36 1.20706 0.00014 -0.00053 0.00150 0.00097 1.20803 D37 -1.09370 -0.00008 -0.00084 -0.00467 -0.00550 -1.09920 D38 3.08202 0.00003 -0.00057 -0.00529 -0.00586 3.07617 D39 1.03255 -0.00003 -0.00117 -0.00448 -0.00566 1.02689 D40 -1.40184 0.00072 -0.00402 0.00130 -0.00272 -1.40456 D41 0.85823 -0.00005 -0.00438 0.00536 0.00096 0.85919 D42 2.83584 -0.00007 -0.00509 0.00234 -0.00274 2.83310 D43 2.82968 0.00075 -0.00258 0.00153 -0.00105 2.82863 D44 -1.19344 -0.00003 -0.00294 0.00559 0.00263 -1.19080 D45 0.78418 -0.00004 -0.00364 0.00257 -0.00107 0.78311 D46 0.70367 0.00058 -0.00332 0.00206 -0.00125 0.70242 D47 2.96374 -0.00020 -0.00368 0.00612 0.00243 2.96617 D48 -1.34183 -0.00021 -0.00438 0.00310 -0.00128 -1.34310 D49 -2.95796 0.00025 -0.00819 0.01541 0.00721 -2.95075 D50 -0.83506 -0.00036 -0.00886 0.01451 0.00567 -0.82939 D51 1.28258 0.00004 -0.00806 0.01451 0.00645 1.28903 D52 -2.80839 -0.00173 -0.02315 -0.00032 -0.02346 -2.83185 D53 -0.79661 -0.00053 -0.02020 0.00053 -0.01966 -0.81628 D54 1.31523 -0.00048 -0.02070 -0.00001 -0.02068 1.29455 D55 1.22692 -0.00170 -0.02326 -0.00071 -0.02400 1.20291 D56 -3.04449 -0.00050 -0.02031 0.00013 -0.02021 -3.06470 D57 -0.93264 -0.00045 -0.02081 -0.00041 -0.02123 -0.95387 D58 -0.74148 -0.00107 -0.02184 -0.00117 -0.02302 -0.76450 D59 1.27030 0.00013 -0.01889 -0.00033 -0.01923 1.25107 D60 -2.90104 0.00017 -0.01939 -0.00087 -0.02025 -2.92129 D61 -0.93488 -0.00051 0.00293 -0.01119 -0.00826 -0.94314 D62 1.33719 -0.00056 0.00457 -0.00952 -0.00495 1.33224 D63 -2.95682 -0.00075 0.00323 -0.00886 -0.00565 -2.96247 D64 -1.50532 0.00044 -0.05574 -0.00246 -0.05820 -1.56352 D65 2.71538 -0.00029 -0.05615 -0.00370 -0.05989 2.65549 D66 0.68047 -0.00057 -0.06034 -0.00291 -0.06321 0.61726 D67 2.81271 -0.00107 0.00817 -0.00967 -0.00149 2.81121 D68 0.93523 -0.00137 0.01048 -0.01042 0.00005 0.93528 D69 -1.34057 -0.00096 0.01188 -0.01112 0.00077 -1.33981 D70 1.82018 0.00041 0.08278 -0.01271 0.07005 1.89024 D71 -0.45662 0.00127 0.08473 -0.00496 0.07971 -0.37691 D72 -2.58472 0.00022 0.08321 -0.01291 0.07039 -2.51433 D73 -1.87564 0.00060 0.04543 0.00860 0.05404 -1.82160 D74 0.38528 -0.00044 0.04417 0.00061 0.04477 0.43005 D75 2.61074 -0.00045 0.03657 0.00547 0.04204 2.65279 D76 -3.12229 0.00105 -0.04516 0.06911 0.02405 -3.09823 D77 -1.15795 0.00063 -0.05032 0.06081 0.01052 -1.14743 D78 1.06194 0.00042 -0.05321 0.06349 0.01015 1.07209 D79 1.88578 -0.00004 -0.03251 0.02313 -0.00939 1.87640 D80 -2.47667 0.00048 -0.03306 0.01888 -0.01419 -2.49086 D81 -0.25808 0.00014 -0.03317 0.02088 -0.01228 -0.27035 D82 -1.56004 -0.00065 -0.00653 -0.03594 -0.04247 -1.60251 D83 2.87642 -0.00027 -0.00591 -0.03193 -0.03785 2.83857 D84 0.69441 -0.00066 -0.00826 -0.03314 -0.04139 0.65302 Item Value Threshold Converged? Maximum Force 0.004704 0.002500 NO RMS Force 0.000736 0.001667 YES Maximum Displacement 0.139475 0.010000 NO RMS Displacement 0.027564 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535326 0.000000 3 C 2.500258 1.548195 0.000000 4 C 2.889947 2.537530 1.536398 0.000000 5 C 2.418666 2.939974 2.554854 1.541512 0.000000 6 C 3.131949 3.863899 3.302875 2.584744 1.534211 7 O 1.408352 2.396527 3.739351 4.160312 3.601862 8 O 2.459976 1.405401 2.445238 3.067783 3.606401 9 O 2.963728 2.469541 1.425749 2.362227 2.983943 10 O 3.525393 2.946229 2.363186 1.432844 2.447108 11 O 1.427554 2.450885 2.881875 2.454588 1.430113 12 O 3.887461 4.948075 4.640511 3.808947 2.436040 13 P 3.962499 5.334883 5.442608 4.903740 3.436250 14 O 4.170244 5.609302 5.985250 5.331253 3.803552 15 O 3.494570 4.875055 5.158264 5.056466 3.797252 16 O 5.547705 6.877207 6.828425 6.180480 4.748220 17 P 2.633249 3.932815 5.127642 5.374681 4.438080 18 O 3.805178 4.763307 6.167975 6.618571 5.870022 19 O 3.052394 4.343946 5.323532 5.740556 4.801287 20 O 3.366265 4.770049 5.780118 5.628112 4.429798 21 H 1.096799 2.165972 2.766970 3.282970 2.714382 22 H 2.138802 1.098035 2.172518 3.477846 3.903135 23 H 3.445304 2.161164 1.098185 2.149171 3.480440 24 H 3.846870 3.478373 2.155666 1.099110 2.172025 25 H 3.289762 3.829453 3.463599 2.149576 1.098344 26 H 4.054457 4.513342 3.601756 2.739701 2.164657 27 H 2.889541 3.635406 3.181081 2.987872 2.198821 28 H 2.728277 1.926251 2.495922 2.608931 3.187690 29 H 3.327232 2.657998 1.960020 3.218721 3.864102 30 H 4.025100 3.734748 3.216090 1.970880 2.523252 31 H 3.633558 5.105971 5.724310 5.239739 3.796489 32 H 6.035674 7.445585 7.542613 6.986077 5.527096 33 H 4.399330 5.357987 6.770343 7.079586 6.277830 34 H 3.123168 4.519928 5.244743 5.482272 4.396063 6 7 8 9 10 6 C 0.000000 7 O 4.342699 0.000000 8 O 4.852687 2.784860 0.000000 9 O 3.020530 4.276494 3.693194 0.000000 10 O 3.807676 4.498626 2.771634 3.580072 0.000000 11 O 2.473789 2.276545 2.994937 3.477255 2.972914 12 O 1.440487 4.801865 5.828332 4.413789 4.812580 13 P 2.662447 4.474747 6.228540 5.186987 5.846258 14 O 3.625755 4.304781 6.194044 6.075852 5.935438 15 O 3.010647 3.914932 5.942819 4.707696 6.122992 16 O 3.723218 6.061492 7.796491 6.421786 7.155478 17 P 4.828801 1.622021 4.392416 5.407520 5.828138 18 O 6.371072 2.479330 4.960603 6.533025 6.903774 19 O 4.723866 2.562116 5.191251 5.180704 6.515353 20 O 4.829537 2.625184 5.082956 6.143477 5.971151 21 H 2.852536 2.057518 3.380082 2.661012 4.240884 22 H 4.590889 2.679560 2.014744 2.675104 3.952462 23 H 4.291439 4.535318 2.596429 2.096423 2.492575 24 H 2.697702 5.180375 4.071808 2.513967 2.086561 25 H 2.114203 4.265961 4.210793 4.008121 2.566437 26 H 1.093040 5.342060 5.470866 3.193724 3.976556 27 H 1.090133 4.100029 4.840510 2.534682 4.328280 28 H 4.597909 3.208747 0.975485 3.867329 1.969834 29 H 3.884116 4.472805 3.885684 0.969798 4.292017 30 H 3.879745 4.926859 3.514752 4.308651 0.970275 31 H 3.902652 3.501307 5.595390 5.941203 5.740525 32 H 4.571020 6.365280 8.352886 7.130411 7.935205 33 H 6.880043 3.037920 5.360444 7.256171 7.218865 34 H 4.058313 3.022574 5.491882 4.957122 6.390722 11 12 13 14 15 11 O 0.000000 12 O 2.994791 0.000000 13 P 3.326399 1.601477 0.000000 14 O 3.317141 2.587510 1.579416 0.000000 15 O 3.438509 2.596211 1.499915 2.600901 0.000000 16 O 4.865375 2.419821 1.604491 2.505866 2.626601 17 P 3.108639 4.848041 3.997816 3.626620 3.357062 18 O 4.486335 6.446416 5.545606 5.061019 4.808876 19 O 3.752948 4.752350 3.740209 3.920633 2.589714 20 O 3.174998 4.470191 3.509685 2.599799 3.413785 21 H 2.077335 3.614103 3.570866 4.145058 2.792537 22 H 3.367657 5.687872 5.921464 6.294974 5.203675 23 H 3.841207 5.652422 6.526314 7.028467 6.251170 24 H 3.386186 3.962255 5.280093 5.895112 5.514381 25 H 1.998511 2.504746 3.615985 3.692329 4.348379 26 H 3.400712 2.025949 3.484281 4.508334 3.922828 27 H 2.746376 2.087141 2.784286 3.961007 2.563230 28 H 2.769844 5.525171 6.089132 5.972294 6.040083 29 H 4.139336 5.225078 5.829726 6.734316 5.137031 30 H 3.146474 4.659145 5.758343 5.709186 6.266726 31 H 2.948450 3.176407 2.185860 1.007388 2.698750 32 H 5.455060 3.308990 2.154675 2.733340 2.872037 33 H 4.858827 6.839135 5.912700 5.175993 5.372742 34 H 3.558234 3.937459 2.845440 3.285140 1.602421 16 17 18 19 20 16 O 0.000000 17 P 5.437767 0.000000 18 O 6.912108 1.598458 0.000000 19 O 5.021144 1.579772 2.493838 0.000000 20 O 4.809226 1.495551 2.587503 2.616919 0.000000 21 H 5.077194 2.796849 4.045908 2.602939 3.642101 22 H 7.447847 4.128075 4.711395 4.308657 5.229783 23 H 7.892914 6.028817 6.924031 6.285986 6.723537 24 H 6.359393 6.318377 7.621152 6.528592 6.530942 25 H 4.755896 4.965039 6.397103 5.504976 4.637826 26 H 4.216276 5.914027 7.443941 5.764304 5.901806 27 H 3.893833 4.548150 6.029824 4.143385 4.834863 28 H 7.608441 4.726665 5.457293 5.622069 5.148073 29 H 7.075247 5.616953 6.570773 5.268403 6.545529 30 H 6.964233 6.097090 7.239099 6.867270 6.000144 31 H 3.378216 2.718576 4.101364 3.278803 1.598982 32 H 0.970985 5.507471 6.866042 5.014062 4.829861 33 H 7.228908 2.135910 0.970804 3.271071 2.586021 34 H 4.063859 2.155578 3.380143 1.006194 2.736067 21 22 23 24 25 21 H 0.000000 22 H 2.418306 0.000000 23 H 3.786242 2.556296 0.000000 24 H 4.033795 4.291826 2.524752 0.000000 25 H 3.700625 4.860736 4.248323 2.592447 0.000000 26 H 3.776654 5.231258 4.429101 2.397365 2.517525 27 H 2.259990 4.130684 4.211207 3.158661 3.045639 28 H 3.709633 2.808283 2.647744 3.613731 3.588539 29 H 2.940627 2.453372 2.340584 3.409298 4.914833 30 H 4.748195 4.792074 3.437657 2.427943 2.211882 31 H 3.738775 5.740542 6.746063 5.961377 3.811703 32 H 5.540770 7.948323 8.625993 7.236329 5.559531 33 H 4.775647 5.421579 7.505956 8.110392 6.663219 34 H 2.497145 4.625268 6.281512 6.159224 5.063959 26 27 28 29 30 26 H 0.000000 27 H 1.770323 0.000000 28 H 5.139147 4.803049 0.000000 29 H 4.097804 3.234660 4.265080 0.000000 30 H 3.996619 4.602784 2.616029 5.102799 0.000000 31 H 4.899216 4.116872 5.459109 6.519719 5.605051 32 H 5.137534 4.629520 8.224358 7.716303 7.760048 33 H 7.958608 6.663235 5.755920 7.361990 7.459776 34 H 5.074357 3.485306 5.798773 5.167079 6.668970 31 32 33 34 31 H 0.000000 32 H 3.516467 0.000000 33 H 4.182741 7.142294 0.000000 34 H 2.863176 4.090711 4.054681 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982939 0.794699 0.289933 2 6 0 2.497668 0.939832 0.494278 3 6 0 3.091828 -0.466378 0.752066 4 6 0 2.695399 -1.437596 -0.370475 5 6 0 1.177325 -1.430342 -0.638160 6 6 0 0.357090 -2.273556 0.346729 7 8 0 0.447016 2.049074 -0.060473 8 8 0 3.146290 1.590349 -0.569334 9 8 0 2.598898 -1.047143 1.957260 10 8 0 3.415136 -0.996222 -1.528150 11 8 0 0.681146 -0.096938 -0.783295 12 8 0 -0.945535 -2.544147 -0.205497 13 15 0 -2.190055 -1.564855 0.033010 14 8 0 -2.513692 -0.812040 -1.317206 15 8 0 -2.039050 -0.682844 1.236754 16 8 0 -3.337531 -2.681809 0.133523 17 15 0 -1.155835 2.296290 -0.033899 18 8 0 -1.208546 3.893168 0.013779 19 8 0 -1.646027 1.871240 1.406491 20 8 0 -1.896778 1.710468 -1.193420 21 1 0 0.518579 0.438059 1.217373 22 1 0 2.651686 1.565194 1.383594 23 1 0 4.186712 -0.381773 0.760967 24 1 0 3.013837 -2.450596 -0.086799 25 1 0 1.007463 -1.879478 -1.625977 26 1 0 0.825860 -3.252421 0.476397 27 1 0 0.263806 -1.804869 1.326535 28 1 0 3.193358 0.947972 -1.301937 29 1 0 2.881302 -0.491956 2.700579 30 1 0 3.071351 -1.465044 -2.304971 31 1 0 -2.206677 0.147387 -1.325642 32 1 0 -4.212792 -2.276409 0.244790 33 1 0 -1.504181 4.242306 -0.842470 34 1 0 -1.926055 0.904910 1.421208 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3570551 0.2800417 0.1882486 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2358.7817725515 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.60736342 A.U. after 11 cycles Convg = 0.7120D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.014505668 RMS 0.002412675 Step number 39 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.15D-01 RLast= 2.34D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00145 0.00591 0.00771 0.00843 0.00961 Eigenvalues --- 0.01061 0.01205 0.01344 0.01573 0.02991 Eigenvalues --- 0.03655 0.03954 0.04143 0.04439 0.04720 Eigenvalues --- 0.04770 0.04960 0.05110 0.05394 0.05608 Eigenvalues --- 0.05819 0.05951 0.06223 0.06598 0.06769 Eigenvalues --- 0.07069 0.07260 0.07340 0.07616 0.09033 Eigenvalues --- 0.10108 0.10459 0.11871 0.11999 0.13000 Eigenvalues --- 0.13886 0.14235 0.14623 0.15226 0.15778 Eigenvalues --- 0.15962 0.16020 0.16030 0.16080 0.16270 Eigenvalues --- 0.16425 0.16553 0.17156 0.17874 0.18294 Eigenvalues --- 0.19261 0.20102 0.20654 0.21574 0.22852 Eigenvalues --- 0.23518 0.24818 0.25606 0.26004 0.26886 Eigenvalues --- 0.27571 0.27761 0.28436 0.34105 0.34307 Eigenvalues --- 0.34348 0.34385 0.34406 0.34411 0.34829 Eigenvalues --- 0.36634 0.38197 0.41374 0.41647 0.42408 Eigenvalues --- 0.43908 0.51331 0.51438 0.51634 0.56172 Eigenvalues --- 0.57069 0.66119 0.73548 0.77122 0.78029 Eigenvalues --- 0.79832 0.84233 0.89196 0.97617 0.99394 Eigenvalues --- 1.00545 1.01346 1.02731 1.07421 1.77692 Eigenvalues --- 6.536681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.74347 0.95701 -0.46347 -1.36797 0.22957 DIIS coeff's: 0.69377 0.65399 -0.91698 0.42701 0.04381 DIIS coeff's: 0.24920 0.14430 -0.39372 Cosine: 0.907 > 0.000 Length: 0.951 GDIIS step was calculated using 13 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.03595532 RMS(Int)= 0.00100044 Iteration 2 RMS(Cart)= 0.00165438 RMS(Int)= 0.00001570 Iteration 3 RMS(Cart)= 0.00000228 RMS(Int)= 0.00001564 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001564 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90134 -0.00098 0.00084 -0.00082 -0.00001 2.90134 R2 2.66140 0.00312 -0.00150 0.00208 0.00058 2.66198 R3 2.69769 0.00447 0.00064 -0.00010 0.00053 2.69822 R4 2.07265 -0.00008 0.00008 -0.00030 -0.00022 2.07243 R5 2.92566 -0.00141 -0.00035 -0.00037 -0.00073 2.92493 R6 2.65582 0.00023 0.00027 0.00020 0.00047 2.65630 R7 2.07499 -0.00003 0.00012 -0.00020 -0.00008 2.07491 R8 2.90337 -0.00120 -0.00069 0.00001 -0.00066 2.90271 R9 2.69428 -0.00004 -0.00026 0.00018 -0.00008 2.69420 R10 2.07527 0.00001 0.00002 -0.00002 -0.00000 2.07527 R11 2.91303 0.00115 0.00047 -0.00042 0.00007 2.91310 R12 2.70768 -0.00025 0.00050 -0.00026 0.00024 2.70792 R13 2.07702 0.00000 -0.00024 0.00021 -0.00003 2.07698 R14 2.89924 0.00191 -0.00176 0.00125 -0.00051 2.89873 R15 2.70252 0.00412 0.00005 0.00045 0.00051 2.70304 R16 2.07557 -0.00003 0.00005 0.00003 0.00008 2.07565 R17 2.72213 0.00231 -0.00132 0.00082 -0.00051 2.72162 R18 2.06555 0.00000 -0.00028 -0.00003 -0.00031 2.06523 R19 2.06005 -0.00008 0.00045 -0.00030 0.00015 2.06020 R20 3.06517 -0.00085 -0.00151 0.00078 -0.00073 3.06445 R21 1.84340 -0.00009 -0.00033 0.00043 0.00011 1.84350 R22 1.83265 0.00003 -0.00003 -0.00006 -0.00009 1.83256 R23 1.83355 0.00000 -0.00007 0.00005 -0.00002 1.83354 R24 3.02635 -0.00072 -0.00084 0.00056 -0.00028 3.02608 R25 2.98466 -0.00032 0.00040 0.00152 0.00192 2.98659 R26 2.83443 -0.00028 -0.00065 -0.00007 -0.00072 2.83371 R27 3.03205 0.00111 -0.00126 0.00172 0.00046 3.03251 R28 1.90369 0.00297 -0.00091 0.00173 0.00081 1.90450 R29 1.83490 0.00023 -0.00028 0.00038 0.00011 1.83500 R30 3.02065 0.00094 -0.00072 0.00191 0.00119 3.02184 R31 2.98534 -0.00011 -0.00073 0.00186 0.00113 2.98647 R32 2.82618 -0.00002 -0.00015 0.00050 0.00035 2.82653 R33 1.83455 0.00017 -0.00037 0.00050 0.00014 1.83469 R34 1.90143 0.00146 0.00010 0.00095 0.00105 1.90248 A1 1.90112 -0.00774 -0.00008 -0.00087 -0.00096 1.90016 A2 1.94730 -0.00010 0.00098 0.00138 0.00233 1.94964 A3 1.91335 0.00043 0.00322 -0.00108 0.00214 1.91549 A4 1.86378 0.00499 -0.00587 0.00290 -0.00293 1.86084 A5 1.91653 0.00256 0.00091 -0.00098 -0.00009 1.91644 A6 1.92102 -0.00008 0.00063 -0.00129 -0.00066 1.92036 A7 1.89118 0.00154 0.00128 -0.00061 0.00065 1.89183 A8 1.98052 -0.00055 -0.00068 0.00216 0.00148 1.98200 A9 1.87551 -0.00043 0.00007 -0.00078 -0.00070 1.87480 A10 1.94907 -0.00062 -0.00056 -0.00033 -0.00089 1.94817 A11 1.90563 -0.00028 -0.00022 0.00045 0.00025 1.90587 A12 1.85938 0.00029 0.00012 -0.00094 -0.00083 1.85855 A13 1.93209 -0.00097 -0.00056 -0.00041 -0.00099 1.93110 A14 1.95849 0.00114 -0.00002 0.00072 0.00072 1.95920 A15 1.89020 -0.00054 0.00020 -0.00105 -0.00086 1.88934 A16 1.84513 0.00016 -0.00025 -0.00076 -0.00100 1.84413 A17 1.88796 0.00039 0.00037 0.00095 0.00133 1.88929 A18 1.94897 -0.00020 0.00025 0.00058 0.00083 1.94980 A19 1.95843 0.00262 -0.00024 0.00051 0.00029 1.95873 A20 1.84002 -0.00145 0.00030 0.00046 0.00075 1.84077 A21 1.89577 -0.00027 0.00004 -0.00020 -0.00017 1.89560 A22 1.93149 0.00009 0.00096 -0.00089 0.00008 1.93157 A23 1.91184 -0.00140 -0.00069 0.00029 -0.00041 1.91143 A24 1.92507 0.00044 -0.00035 -0.00018 -0.00052 1.92455 A25 1.99593 -0.00377 0.00151 0.00192 0.00341 1.99934 A26 1.94302 -0.00271 -0.00063 0.00033 -0.00027 1.94275 A27 1.88237 0.00038 -0.00056 0.00005 -0.00052 1.88184 A28 1.97371 0.00693 0.00038 -0.00188 -0.00149 1.97222 A29 1.84411 -0.00085 -0.00038 -0.00135 -0.00171 1.84240 A30 1.80939 0.00024 -0.00061 0.00080 0.00019 1.80958 A31 1.91836 0.00815 0.00184 0.00122 0.00307 1.92143 A32 1.91672 -0.00325 0.00126 -0.00106 0.00019 1.91691 A33 1.96756 -0.00064 -0.00011 0.00038 0.00026 1.96782 A34 1.83908 -0.00547 -0.00195 -0.00122 -0.00316 1.83592 A35 1.92617 -0.00016 -0.00015 0.00028 0.00018 1.92635 A36 1.89136 0.00089 -0.00111 0.00025 -0.00083 1.89052 A37 2.10332 0.01145 0.00048 -0.00158 -0.00109 2.10223 A38 1.86067 0.00026 -0.00014 0.00009 -0.00005 1.86062 A39 1.89023 0.00001 -0.00031 0.00056 0.00025 1.89048 A40 1.89658 0.00003 -0.00077 0.00037 -0.00040 1.89617 A41 2.01829 -0.00012 0.00360 0.00107 0.00464 2.02293 A42 2.13031 0.01451 -0.00202 0.00088 -0.00114 2.12917 A43 1.90010 0.00223 0.01007 0.00083 0.01087 1.91097 A44 1.98326 -0.00040 -0.00491 0.00169 -0.00325 1.98001 A45 1.71066 -0.00189 -0.00795 -0.00072 -0.00865 1.70200 A46 2.01133 0.00196 -0.00210 0.00093 -0.00115 2.01018 A47 1.81195 -0.00186 -0.00119 -0.00311 -0.00427 1.80768 A48 2.01649 -0.00060 0.00607 -0.00017 0.00592 2.02241 A49 1.98085 0.00294 0.00521 -0.00194 0.00327 1.98412 A50 1.94034 -0.00001 0.00297 -0.00233 0.00064 1.94098 A51 1.75721 0.00005 -0.00007 -0.00131 -0.00138 1.75584 A52 1.85517 0.00018 0.00033 -0.00213 -0.00180 1.85337 A53 2.00113 -0.00035 -0.00190 0.00336 0.00147 2.00260 A54 1.80428 -0.00089 0.00150 0.00136 0.00285 1.80713 A55 1.98025 -0.00102 0.00115 -0.00173 -0.00059 1.97966 A56 2.03508 0.00177 -0.00063 0.00006 -0.00059 2.03450 A57 1.92092 0.00026 -0.00065 -0.00000 -0.00066 1.92027 A58 1.93702 0.00081 -0.00201 -0.00078 -0.00278 1.93424 D1 -3.05330 -0.00075 0.01223 -0.00355 0.00871 -3.04459 D2 -0.87802 -0.00077 0.01199 -0.00292 0.00908 -0.86894 D3 1.17286 -0.00101 0.01177 -0.00334 0.00845 1.18131 D4 -1.00014 0.00048 0.00558 0.00029 0.00589 -0.99425 D5 1.17514 0.00046 0.00534 0.00092 0.00626 1.18140 D6 -3.05717 0.00022 0.00513 0.00050 0.00563 -3.05154 D7 1.13245 0.00061 0.00928 -0.00117 0.00812 1.14056 D8 -2.97546 0.00058 0.00904 -0.00054 0.00849 -2.96697 D9 -0.92458 0.00035 0.00882 -0.00096 0.00786 -0.91672 D10 -2.91251 0.00243 -0.01503 -0.00109 -0.01614 -2.92865 D11 1.26537 0.00395 -0.01279 -0.00393 -0.01671 1.24866 D12 -0.81704 -0.00027 -0.01065 -0.00353 -0.01417 -0.83121 D13 1.03674 -0.00118 -0.00787 -0.00327 -0.01113 1.02561 D14 3.11226 -0.00755 -0.01107 -0.00175 -0.01280 3.09947 D15 -1.09142 -0.00160 -0.01307 -0.00193 -0.01498 -1.10640 D16 0.94105 0.00011 0.00106 0.00152 0.00258 0.94363 D17 -1.11579 -0.00018 0.00175 0.00228 0.00403 -1.11176 D18 3.00809 -0.00031 0.00131 0.00180 0.00310 3.01119 D19 -1.25279 0.00012 0.00140 -0.00057 0.00084 -1.25195 D20 2.97356 -0.00017 0.00209 0.00019 0.00228 2.97584 D21 0.81426 -0.00030 0.00165 -0.00029 0.00136 0.81561 D22 2.97876 0.00031 0.00173 0.00050 0.00224 2.98100 D23 0.92193 0.00002 0.00242 0.00126 0.00368 0.92561 D24 -1.23738 -0.00011 0.00198 0.00078 0.00276 -1.23462 D25 -1.30785 -0.00064 0.00591 0.00326 0.00919 -1.29866 D26 0.83583 0.00052 0.00666 0.00383 0.01047 0.84631 D27 2.91510 0.00001 0.00616 0.00360 0.00976 2.92486 D28 -0.89051 -0.00154 -0.00426 -0.00149 -0.00576 -0.89628 D29 1.21327 -0.00089 -0.00303 -0.00199 -0.00503 1.20825 D30 -3.00675 -0.00128 -0.00326 -0.00205 -0.00532 -3.01207 D31 1.23439 -0.00061 -0.00475 -0.00131 -0.00607 1.22832 D32 -2.94500 0.00004 -0.00352 -0.00181 -0.00534 -2.95034 D33 -0.88184 -0.00035 -0.00375 -0.00187 -0.00563 -0.88747 D34 -2.95892 -0.00055 -0.00440 -0.00055 -0.00496 -2.96387 D35 -0.85513 0.00010 -0.00317 -0.00105 -0.00422 -0.85935 D36 1.20803 -0.00029 -0.00340 -0.00111 -0.00451 1.20352 D37 -1.09920 -0.00013 -0.00179 -0.00011 -0.00190 -1.10110 D38 3.07617 0.00030 -0.00094 0.00047 -0.00046 3.07570 D39 1.02689 -0.00016 -0.00137 -0.00053 -0.00190 1.02499 D40 -1.40456 -0.00293 -0.00003 -0.00097 -0.00099 -1.40555 D41 0.85919 0.00103 0.00133 -0.00162 -0.00032 0.85887 D42 2.83310 0.00012 -0.00006 -0.00047 -0.00053 2.83257 D43 2.82863 -0.00283 -0.00088 -0.00130 -0.00217 2.82646 D44 -1.19080 0.00112 0.00048 -0.00195 -0.00150 -1.19230 D45 0.78311 0.00022 -0.00092 -0.00079 -0.00171 0.78140 D46 0.70242 -0.00251 -0.00062 -0.00069 -0.00130 0.70112 D47 2.96617 0.00144 0.00074 -0.00134 -0.00063 2.96554 D48 -1.34310 0.00054 -0.00065 -0.00019 -0.00083 -1.34394 D49 -2.95075 -0.00121 0.00541 0.00114 0.00653 -2.94422 D50 -0.82939 0.00110 0.00582 0.00155 0.00739 -0.82200 D51 1.28903 -0.00031 0.00537 0.00121 0.00658 1.29561 D52 -2.83185 0.00579 0.02330 0.00149 0.02479 -2.80706 D53 -0.81628 0.00198 0.02270 0.00011 0.02283 -0.79344 D54 1.29455 0.00040 0.02210 -0.00005 0.02208 1.31663 D55 1.20291 0.00668 0.02247 0.00101 0.02344 1.22636 D56 -3.06470 0.00288 0.02187 -0.00037 0.02148 -3.04321 D57 -0.95387 0.00130 0.02127 -0.00053 0.02073 -0.93314 D58 -0.76450 0.00356 0.02320 0.00174 0.02493 -0.73957 D59 1.25107 -0.00025 0.02260 0.00036 0.02297 1.27404 D60 -2.92129 -0.00183 0.02200 0.00020 0.02222 -2.89907 D61 -0.94314 0.00140 0.00418 0.00443 0.00863 -0.93451 D62 1.33224 -0.00022 0.00608 0.00576 0.01185 1.34408 D63 -2.96247 0.00206 0.00550 0.00378 0.00926 -2.95321 D64 -1.56352 -0.00367 0.04469 0.00589 0.05056 -1.51296 D65 2.65549 -0.00091 0.04339 0.00720 0.05056 2.70605 D66 0.61726 0.00115 0.04570 0.00744 0.05320 0.67045 D67 2.81121 0.00097 -0.00388 -0.00331 -0.00719 2.80402 D68 0.93528 0.00186 -0.00557 -0.00368 -0.00925 0.92603 D69 -1.33981 -0.00041 -0.00351 -0.00455 -0.00806 -1.34787 D70 1.89024 0.00402 -0.04921 -0.00657 -0.05576 1.83447 D71 -0.37691 -0.00023 -0.05095 -0.00992 -0.06088 -0.43780 D72 -2.51433 0.00181 -0.05117 -0.01003 -0.06119 -2.57553 D73 -1.82160 -0.00226 -0.04507 -0.00673 -0.05183 -1.87343 D74 0.43005 0.00077 -0.04472 -0.00290 -0.04762 0.38243 D75 2.65279 -0.00015 -0.03918 -0.00492 -0.04407 2.60871 D76 -3.09823 -0.00045 0.04033 0.03820 0.07852 -3.01971 D77 -1.14743 0.00084 0.04811 0.03807 0.08623 -1.06120 D78 1.07209 0.00152 0.04866 0.03672 0.08533 1.15742 D79 1.87640 -0.00011 0.02516 0.01472 0.03988 1.91627 D80 -2.49086 -0.00015 0.02593 0.01242 0.03833 -2.45254 D81 -0.27035 0.00079 0.02688 0.01239 0.03929 -0.23107 D82 -1.60251 0.00008 -0.00428 -0.01092 -0.01520 -1.61771 D83 2.83857 0.00029 -0.00486 -0.00929 -0.01416 2.82442 D84 0.65302 0.00116 -0.00709 -0.00815 -0.01524 0.63778 Item Value Threshold Converged? Maximum Force 0.014506 0.002500 NO RMS Force 0.002413 0.001667 NO Maximum Displacement 0.254726 0.010000 NO RMS Displacement 0.036390 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535322 0.000000 3 C 2.500525 1.547806 0.000000 4 C 2.890554 2.536056 1.536049 0.000000 5 C 2.422658 2.941795 2.554848 1.541549 0.000000 6 C 3.141549 3.870506 3.306589 2.587388 1.533940 7 O 1.408658 2.395948 3.738727 4.156481 3.602501 8 O 2.461367 1.405651 2.444372 3.065002 3.609340 9 O 2.962483 2.469772 1.425708 2.361021 2.979154 10 O 3.522371 2.942329 2.363673 1.432969 2.447305 11 O 1.427835 2.453051 2.881737 2.454616 1.430386 12 O 3.917757 4.968503 4.649190 3.808292 2.438215 13 P 3.977976 5.347142 5.450651 4.887556 3.408924 14 O 4.163397 5.587164 5.953608 5.272021 3.744938 15 O 3.520437 4.912856 5.198167 5.069800 3.788113 16 O 5.566707 6.895755 6.846718 6.170163 4.725410 17 P 2.632350 3.933436 5.128106 5.367279 4.431755 18 O 3.802979 4.763337 6.167906 6.612723 5.866663 19 O 3.044621 4.347404 5.325954 5.731030 4.784195 20 O 3.370609 4.768639 5.779102 5.618993 4.426015 21 H 1.096685 2.167450 2.773202 3.292227 2.725163 22 H 2.138238 1.097993 2.172329 3.476866 3.904888 23 H 3.445232 2.160181 1.098183 2.149857 3.481443 24 H 3.849179 3.477363 2.155220 1.099092 2.171742 25 H 3.291800 3.829491 3.463188 2.149248 1.098388 26 H 4.055421 4.507156 3.590631 2.734823 2.164435 27 H 2.895387 3.647786 3.197617 3.001266 2.198823 28 H 2.725564 1.926477 2.499084 2.608010 3.188449 29 H 3.326237 2.659451 1.960119 3.217749 3.860276 30 H 4.018172 3.728420 3.215681 1.970716 2.520278 31 H 3.645045 5.106146 5.719144 5.213668 3.772193 32 H 6.059209 7.472640 7.573700 6.972028 5.493482 33 H 4.413770 5.377083 6.787249 7.090447 6.288943 34 H 3.125729 4.534132 5.259246 5.480487 4.381779 6 7 8 9 10 6 C 0.000000 7 O 4.352425 0.000000 8 O 4.858806 2.781356 0.000000 9 O 3.020025 4.278532 3.693185 0.000000 10 O 3.809115 4.487081 2.765064 3.580329 0.000000 11 O 2.472566 2.274534 3.002363 3.470647 2.973819 12 O 1.440219 4.837016 5.846617 4.419218 4.808954 13 P 2.661250 4.491436 6.225520 5.212056 5.811778 14 O 3.608625 4.306621 6.150692 6.067402 5.848901 15 O 3.018007 3.935126 5.965561 4.765147 6.120250 16 O 3.732369 6.077637 7.794290 6.464801 7.120185 17 P 4.836196 1.621636 4.386549 5.414196 5.809421 18 O 6.378288 2.478101 4.956728 6.537410 6.888261 19 O 4.717523 2.560551 5.190624 5.188967 6.497730 20 O 4.844494 2.626243 5.070504 6.151671 5.945549 21 H 2.871975 2.057631 3.381538 2.666462 4.245312 22 H 4.598556 2.682241 2.014316 2.677203 3.948988 23 H 4.294601 4.533570 2.594929 2.096963 2.496255 24 H 2.700723 5.178916 4.067853 2.514815 2.086289 25 H 2.112684 4.262417 4.211404 4.004047 2.565481 26 H 1.092875 5.345019 5.466226 3.175131 3.975048 27 H 1.090210 4.105265 4.851631 2.550781 4.338325 28 H 4.600837 3.196617 0.975541 3.869456 1.965557 29 H 3.883948 4.477263 3.887471 0.969751 4.292867 30 H 3.877951 4.909417 3.506022 4.307738 0.970267 31 H 3.910106 3.515571 5.577152 5.953394 5.690216 32 H 4.588114 6.379540 8.344457 7.204861 7.880554 33 H 6.895993 3.054487 5.380183 7.272963 7.222948 34 H 4.056876 3.026921 5.497940 4.981178 6.378286 11 12 13 14 15 11 O 0.000000 12 O 3.009275 0.000000 13 P 3.298750 1.601330 0.000000 14 O 3.264119 2.598237 1.580434 0.000000 15 O 3.416634 2.593012 1.499536 2.600502 0.000000 16 O 4.839447 2.410774 1.604735 2.502655 2.631376 17 P 3.094918 4.884143 4.018330 3.653186 3.363802 18 O 4.478891 6.483153 5.567964 5.092423 4.817919 19 O 3.725332 4.770601 3.767559 3.962695 2.604758 20 O 3.165399 4.515938 3.521538 2.624139 3.400147 21 H 2.077026 3.655318 3.615071 4.171786 2.846727 22 H 3.368646 5.712353 5.949888 6.293031 5.259622 23 H 3.843260 5.658125 6.531972 6.990238 6.292598 24 H 3.386040 3.954918 5.267966 5.839855 5.534451 25 H 1.998916 2.496452 3.561242 3.599981 4.314975 26 H 3.399115 2.023227 3.490658 4.496128 3.936723 27 H 2.736876 2.087093 2.798713 3.959139 2.586178 28 H 2.773121 5.534188 6.066174 5.902081 6.044054 29 H 4.133893 5.233993 5.865257 6.738395 5.206961 30 H 3.142534 4.647438 5.704868 5.600511 6.244070 31 H 2.922890 3.210776 2.189288 1.007818 2.692608 32 H 5.412980 3.298861 2.155369 2.690247 2.910864 33 H 4.868649 6.880337 5.923691 5.197403 5.364560 34 H 3.530717 3.953384 2.872830 3.324027 1.617003 16 17 18 19 20 16 O 0.000000 17 P 5.455446 0.000000 18 O 6.932056 1.599089 0.000000 19 O 5.054427 1.580370 2.497608 0.000000 20 O 4.811104 1.495737 2.587690 2.617114 0.000000 21 H 5.128875 2.800907 4.042071 2.597422 3.657542 22 H 7.486179 4.136507 4.716980 4.324134 5.235897 23 H 7.908711 6.028353 6.923220 6.290321 6.719473 24 H 6.355656 6.314997 7.618341 6.523724 6.526424 25 H 4.699171 4.950815 6.387722 5.479670 4.623294 26 H 4.239054 5.919078 7.447418 5.756392 5.918372 27 H 3.924348 4.549408 6.029757 4.131695 4.842699 28 H 7.583714 4.707978 5.442340 5.608283 5.120625 29 H 7.131140 5.628667 6.579481 5.284908 6.558162 30 H 6.905709 6.068899 7.215183 6.838722 5.963555 31 H 3.368024 2.746416 4.129666 3.313974 1.621586 32 H 0.971041 5.522317 6.884677 5.077159 4.799970 33 H 7.229181 2.136084 0.970877 3.263949 2.580689 34 H 4.096901 2.154603 3.380924 1.006750 2.729489 21 22 23 24 25 21 H 0.000000 22 H 2.416702 0.000000 23 H 3.790743 2.554320 0.000000 24 H 4.046664 4.291641 2.523582 0.000000 25 H 3.709734 4.860934 4.249296 2.592093 0.000000 26 H 3.786112 5.223876 4.416794 2.392159 2.525380 27 H 2.274635 4.144917 4.228565 3.177096 3.042886 28 H 3.709949 2.808762 2.654223 3.612101 3.586296 29 H 2.942846 2.456902 2.340769 3.409433 4.911450 30 H 4.749519 4.786354 3.441594 2.429810 2.207564 31 H 3.775934 5.756413 6.735974 5.939628 3.761605 32 H 5.613885 8.007710 8.654131 7.233987 5.474005 33 H 4.783358 5.444275 7.523811 8.122550 6.668163 34 H 2.511734 4.653636 6.297880 6.163313 5.037331 26 27 28 29 30 26 H 0.000000 27 H 1.769720 0.000000 28 H 5.135489 4.811245 0.000000 29 H 4.078247 3.249167 4.269361 0.000000 30 H 3.998820 4.607345 2.607577 5.102445 0.000000 31 H 4.909527 4.129758 5.417518 6.541436 5.535672 32 H 5.170316 4.686629 8.182721 7.812806 7.670285 33 H 7.972880 6.669257 5.763842 7.382570 7.454357 34 H 5.074545 3.482307 5.790016 5.200932 6.643034 31 32 33 34 31 H 0.000000 32 H 3.464627 0.000000 33 H 4.200652 7.123042 0.000000 34 H 2.890878 4.157316 4.041575 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.996191 0.794753 0.301066 2 6 0 2.516714 0.919725 0.473129 3 6 0 3.096591 -0.491813 0.731986 4 6 0 2.666221 -1.465512 -0.375325 5 6 0 1.142751 -1.445339 -0.609858 6 6 0 0.332180 -2.274401 0.394434 7 8 0 0.473843 2.051770 -0.061399 8 8 0 3.154533 1.551338 -0.608586 9 8 0 2.617141 -1.057531 1.949661 10 8 0 3.364794 -1.039402 -1.551687 11 8 0 0.656305 -0.107729 -0.751891 12 8 0 -0.972984 -2.563093 -0.141694 13 15 0 -2.203605 -1.553183 0.031262 14 8 0 -2.475899 -0.814205 -1.338972 15 8 0 -2.075492 -0.655571 1.225618 16 8 0 -3.369511 -2.653437 0.103930 17 15 0 -1.125569 2.317368 -0.029152 18 8 0 -1.157641 3.915619 0.011484 19 8 0 -1.612416 1.900654 1.415459 20 8 0 -1.879949 1.736589 -1.182770 21 1 0 0.542880 0.461434 1.242408 22 1 0 2.697119 1.551136 1.353108 23 1 0 4.192421 -0.420836 0.720691 24 1 0 2.980747 -2.479858 -0.092168 25 1 0 0.947685 -1.898303 -1.591300 26 1 0 0.804999 -3.249248 0.537581 27 1 0 0.244252 -1.790059 1.367183 28 1 0 3.170268 0.904911 -1.339041 29 1 0 2.920651 -0.501833 2.684167 30 1 0 2.994862 -1.505538 -2.318034 31 1 0 -2.194907 0.153648 -1.339736 32 1 0 -4.246512 -2.236558 0.102995 33 1 0 -1.486836 4.263093 -0.833202 34 1 0 -1.915709 0.940756 1.427877 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3549635 0.2809487 0.1881031 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2357.9652868281 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.60762982 A.U. after 11 cycles Convg = 0.5911D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004231357 RMS 0.000798115 Step number 40 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.42D+00 RLast= 2.44D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00128 0.00587 0.00749 0.00810 0.00953 Eigenvalues --- 0.01076 0.01198 0.01333 0.01543 0.02984 Eigenvalues --- 0.03517 0.03808 0.04062 0.04454 0.04735 Eigenvalues --- 0.04863 0.04976 0.05117 0.05403 0.05568 Eigenvalues --- 0.05800 0.06091 0.06188 0.06571 0.06813 Eigenvalues --- 0.07070 0.07258 0.07339 0.07595 0.09047 Eigenvalues --- 0.10092 0.10530 0.11860 0.11980 0.13089 Eigenvalues --- 0.13783 0.14249 0.14549 0.15228 0.15752 Eigenvalues --- 0.15954 0.16012 0.16030 0.16099 0.16223 Eigenvalues --- 0.16402 0.16466 0.17237 0.17870 0.18405 Eigenvalues --- 0.19272 0.20152 0.20643 0.21464 0.22890 Eigenvalues --- 0.23138 0.24715 0.25727 0.25877 0.26899 Eigenvalues --- 0.27705 0.27827 0.28457 0.34114 0.34308 Eigenvalues --- 0.34341 0.34385 0.34406 0.34412 0.34831 Eigenvalues --- 0.36279 0.38236 0.41376 0.41649 0.42361 Eigenvalues --- 0.43953 0.51309 0.51436 0.51637 0.55053 Eigenvalues --- 0.57324 0.65543 0.72274 0.77123 0.78065 Eigenvalues --- 0.80378 0.82939 0.88915 0.97850 0.99378 Eigenvalues --- 1.00586 1.01328 1.02655 1.07153 1.66041 Eigenvalues --- 6.516861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.59173 -0.69626 0.15402 -0.33000 0.40827 DIIS coeff's: -0.48391 0.41793 -0.10865 -0.24230 -0.53307 DIIS coeff's: 0.62201 0.18345 -0.05567 -0.10460 0.16532 DIIS coeff's: 0.00815 0.00357 Cosine: 0.081 > 0.000 Length: 2.688 GDIIS step was calculated using 17 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.03787677 RMS(Int)= 0.00059452 Iteration 2 RMS(Cart)= 0.00196578 RMS(Int)= 0.00005144 Iteration 3 RMS(Cart)= 0.00000326 RMS(Int)= 0.00005142 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005142 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90134 -0.00043 -0.00129 -0.00056 -0.00183 2.89951 R2 2.66198 0.00138 0.00209 0.00089 0.00298 2.66495 R3 2.69822 0.00110 -0.00223 -0.00037 -0.00261 2.69561 R4 2.07243 0.00003 -0.00030 0.00019 -0.00011 2.07232 R5 2.92493 -0.00024 0.00116 -0.00014 0.00103 2.92596 R6 2.65630 -0.00002 0.00074 -0.00019 0.00055 2.65684 R7 2.07491 -0.00001 -0.00022 -0.00001 -0.00023 2.07468 R8 2.90271 -0.00011 0.00116 -0.00001 0.00115 2.90387 R9 2.69420 -0.00002 -0.00002 0.00013 0.00011 2.69431 R10 2.07527 -0.00001 -0.00008 -0.00005 -0.00013 2.07514 R11 2.91310 0.00033 0.00134 -0.00081 0.00052 2.91362 R12 2.70792 -0.00031 -0.00099 -0.00018 -0.00117 2.70675 R13 2.07698 0.00001 0.00024 0.00006 0.00030 2.07729 R14 2.89873 0.00070 0.00065 -0.00037 0.00028 2.89900 R15 2.70304 0.00120 -0.00161 0.00037 -0.00126 2.70177 R16 2.07565 -0.00005 -0.00029 -0.00009 -0.00038 2.07528 R17 2.72162 0.00088 -0.00074 0.00018 -0.00056 2.72106 R18 2.06523 0.00005 0.00041 0.00020 0.00061 2.06584 R19 2.06020 -0.00001 0.00022 -0.00009 0.00013 2.06032 R20 3.06445 -0.00013 0.00216 0.00011 0.00227 3.06671 R21 1.84350 -0.00016 -0.00080 0.00026 -0.00055 1.84296 R22 1.83256 0.00006 -0.00008 0.00011 0.00002 1.83259 R23 1.83354 0.00004 -0.00005 0.00005 -0.00001 1.83353 R24 3.02608 0.00052 -0.00295 0.00030 -0.00265 3.02342 R25 2.98659 0.00009 -0.00033 0.00119 0.00086 2.98744 R26 2.83371 -0.00024 0.00080 -0.00039 0.00041 2.83413 R27 3.03251 0.00102 -0.00034 0.00172 0.00138 3.03389 R28 1.90450 0.00188 0.00190 0.00088 0.00278 1.90728 R29 1.83500 0.00010 0.00014 0.00022 0.00036 1.83536 R30 3.02184 0.00060 -0.00001 0.00152 0.00151 3.02335 R31 2.98647 0.00030 -0.00070 0.00152 0.00082 2.98729 R32 2.82653 0.00019 0.00069 0.00007 0.00076 2.82729 R33 1.83469 0.00006 0.00008 0.00021 0.00030 1.83499 R34 1.90248 0.00055 0.00211 0.00022 0.00233 1.90481 A1 1.90016 -0.00260 0.00325 -0.00008 0.00316 1.90332 A2 1.94964 0.00018 -0.00335 0.00068 -0.00265 1.94699 A3 1.91549 0.00014 -0.00051 -0.00066 -0.00119 1.91430 A4 1.86084 0.00161 0.00003 -0.00003 -0.00000 1.86084 A5 1.91644 0.00084 -0.00141 -0.00058 -0.00199 1.91445 A6 1.92036 -0.00014 0.00203 0.00066 0.00269 1.92305 A7 1.89183 0.00039 -0.00175 -0.00058 -0.00231 1.88952 A8 1.98200 -0.00018 -0.00045 0.00071 0.00026 1.98225 A9 1.87480 -0.00016 0.00307 -0.00098 0.00208 1.87688 A10 1.94817 -0.00010 0.00023 -0.00095 -0.00071 1.94746 A11 1.90587 0.00002 -0.00035 0.00122 0.00086 1.90674 A12 1.85855 0.00002 -0.00060 0.00065 0.00006 1.85860 A13 1.93110 -0.00026 0.00136 -0.00072 0.00067 1.93177 A14 1.95920 0.00033 -0.00070 0.00032 -0.00039 1.95881 A15 1.88934 -0.00014 -0.00040 0.00010 -0.00030 1.88903 A16 1.84413 0.00003 0.00047 0.00042 0.00089 1.84503 A17 1.88929 0.00015 -0.00087 0.00036 -0.00052 1.88876 A18 1.94980 -0.00011 0.00018 -0.00050 -0.00032 1.94948 A19 1.95873 0.00058 0.00041 0.00009 0.00051 1.95924 A20 1.84077 -0.00023 -0.00073 0.00033 -0.00041 1.84036 A21 1.89560 -0.00003 -0.00099 0.00038 -0.00062 1.89498 A22 1.93157 0.00003 -0.00047 -0.00122 -0.00169 1.92987 A23 1.91143 -0.00039 0.00053 0.00035 0.00088 1.91231 A24 1.92455 0.00004 0.00124 0.00008 0.00132 1.92587 A25 1.99934 -0.00165 0.00209 -0.00106 0.00105 2.00039 A26 1.94275 -0.00068 -0.00223 0.00075 -0.00150 1.94125 A27 1.88184 0.00024 0.00115 0.00014 0.00129 1.88313 A28 1.97222 0.00244 -0.00304 0.00030 -0.00274 1.96948 A29 1.84240 -0.00015 0.00191 -0.00008 0.00183 1.84422 A30 1.80958 -0.00011 0.00047 0.00001 0.00048 1.81006 A31 1.92143 0.00285 -0.00879 0.00065 -0.00811 1.91332 A32 1.91691 -0.00154 0.00034 -0.00013 0.00015 1.91707 A33 1.96782 0.00014 0.00075 -0.00053 0.00026 1.96808 A34 1.83592 -0.00159 0.00570 0.00041 0.00614 1.84206 A35 1.92635 -0.00044 0.00148 -0.00104 0.00054 1.92689 A36 1.89052 0.00040 0.00080 0.00071 0.00156 1.89208 A37 2.10223 0.00353 -0.00443 -0.00201 -0.00644 2.09579 A38 1.86062 0.00029 0.00123 -0.00069 0.00054 1.86116 A39 1.89048 -0.00000 -0.00030 0.00048 0.00018 1.89067 A40 1.89617 0.00005 0.00015 -0.00021 -0.00006 1.89611 A41 2.02293 -0.00010 -0.00137 -0.00330 -0.00470 2.01823 A42 2.12917 0.00423 0.00734 -0.00206 0.00528 2.13445 A43 1.91097 0.00094 -0.00924 0.00001 -0.00920 1.90177 A44 1.98001 -0.00028 -0.00133 -0.00043 -0.00184 1.97816 A45 1.70200 -0.00067 0.01244 0.00067 0.01297 1.71497 A46 2.01018 0.00052 0.00351 -0.00024 0.00329 2.01346 A47 1.80768 -0.00021 0.00062 -0.00011 0.00025 1.80792 A48 2.02241 -0.00042 -0.00485 0.00026 -0.00450 2.01791 A49 1.98412 0.00070 -0.00802 -0.00078 -0.00880 1.97532 A50 1.94098 -0.00018 -0.00223 -0.00175 -0.00398 1.93700 A51 1.75584 0.00014 -0.00112 0.00032 -0.00080 1.75503 A52 1.85337 0.00005 0.00021 -0.00131 -0.00111 1.85226 A53 2.00260 -0.00016 0.00034 0.00081 0.00116 2.00376 A54 1.80713 -0.00014 -0.00047 0.00091 0.00044 1.80756 A55 1.97966 -0.00053 0.00241 -0.00087 0.00154 1.98120 A56 2.03450 0.00060 -0.00143 0.00015 -0.00129 2.03321 A57 1.92027 0.00007 0.00218 -0.00039 0.00179 1.92205 A58 1.93424 0.00035 0.00091 0.00045 0.00136 1.93560 D1 -3.04459 -0.00023 -0.00663 -0.00335 -0.00998 -3.05457 D2 -0.86894 -0.00019 -0.00795 -0.00453 -0.01248 -0.88142 D3 1.18131 -0.00037 -0.00694 -0.00396 -0.01090 1.17041 D4 -0.99425 0.00022 -0.00655 -0.00303 -0.00958 -1.00383 D5 1.18140 0.00026 -0.00786 -0.00421 -0.01207 1.16933 D6 -3.05154 0.00008 -0.00686 -0.00364 -0.01050 -3.06203 D7 1.14056 0.00026 -0.00658 -0.00219 -0.00878 1.13179 D8 -2.96697 0.00029 -0.00790 -0.00337 -0.01127 -2.97824 D9 -0.91672 0.00012 -0.00689 -0.00280 -0.00969 -0.92642 D10 -2.92865 0.00069 0.01547 0.00174 0.01722 -2.91143 D11 1.24866 0.00099 0.01765 0.00100 0.01863 1.26730 D12 -0.83121 -0.00023 0.01598 0.00053 0.01651 -0.81470 D13 1.02561 -0.00041 0.01338 0.00289 0.01625 1.04186 D14 3.09947 -0.00247 0.01545 0.00315 0.01860 3.11807 D15 -1.10640 -0.00060 0.01490 0.00280 0.01768 -1.08872 D16 0.94363 -0.00004 -0.00185 -0.00017 -0.00199 0.94163 D17 -1.11176 -0.00012 -0.00289 -0.00043 -0.00331 -1.11507 D18 3.01119 -0.00010 -0.00236 -0.00008 -0.00243 3.00877 D19 -1.25195 -0.00003 -0.00017 0.00001 -0.00015 -1.25210 D20 2.97584 -0.00011 -0.00121 -0.00025 -0.00147 2.97438 D21 0.81561 -0.00009 -0.00068 0.00010 -0.00058 0.81503 D22 2.98100 -0.00000 0.00065 -0.00099 -0.00033 2.98067 D23 0.92561 -0.00008 -0.00040 -0.00125 -0.00165 0.92396 D24 -1.23462 -0.00006 0.00013 -0.00090 -0.00077 -1.23538 D25 -1.29866 -0.00033 0.01873 -0.00165 0.01707 -1.28159 D26 0.84631 -0.00003 0.01627 -0.00263 0.01365 0.85996 D27 2.92486 -0.00005 0.01560 -0.00127 0.01433 2.93919 D28 -0.89628 -0.00048 0.00601 0.00059 0.00661 -0.88967 D29 1.20825 -0.00026 0.00520 -0.00063 0.00457 1.21281 D30 -3.01207 -0.00035 0.00576 -0.00018 0.00559 -3.00648 D31 1.22832 -0.00021 0.00623 0.00083 0.00707 1.23539 D32 -2.95034 0.00001 0.00542 -0.00039 0.00503 -2.94531 D33 -0.88747 -0.00007 0.00598 0.00007 0.00605 -0.88142 D34 -2.96387 -0.00025 0.00624 0.00066 0.00690 -2.95697 D35 -0.85935 -0.00003 0.00543 -0.00056 0.00487 -0.85448 D36 1.20352 -0.00011 0.00599 -0.00010 0.00589 1.20941 D37 -1.10110 -0.00003 -0.00410 0.00152 -0.00257 -1.10367 D38 3.07570 0.00008 -0.00566 0.00194 -0.00374 3.07197 D39 1.02499 -0.00006 -0.00499 0.00151 -0.00347 1.02152 D40 -1.40555 -0.00095 0.00207 0.00123 0.00329 -1.40227 D41 0.85887 0.00041 -0.00242 0.00140 -0.00102 0.85785 D42 2.83257 0.00006 -0.00237 0.00187 -0.00051 2.83207 D43 2.82646 -0.00105 0.00304 0.00156 0.00459 2.83105 D44 -1.19230 0.00030 -0.00145 0.00173 0.00028 -1.19202 D45 0.78140 -0.00005 -0.00139 0.00220 0.00080 0.78220 D46 0.70112 -0.00087 0.00144 0.00201 0.00345 0.70457 D47 2.96554 0.00049 -0.00305 0.00218 -0.00086 2.96469 D48 -1.34394 0.00014 -0.00299 0.00265 -0.00034 -1.34428 D49 -2.94422 -0.00043 -0.02129 -0.00056 -0.02185 -2.96607 D50 -0.82200 0.00015 -0.02151 -0.00092 -0.02243 -0.84443 D51 1.29561 -0.00029 -0.02033 -0.00123 -0.02156 1.27405 D52 -2.80706 0.00169 -0.03280 0.00472 -0.02811 -2.83517 D53 -0.79344 0.00052 -0.03073 0.00551 -0.02524 -0.81868 D54 1.31663 0.00003 -0.02896 0.00597 -0.02297 1.29366 D55 1.22636 0.00190 -0.02873 0.00434 -0.02439 1.20197 D56 -3.04321 0.00073 -0.02666 0.00513 -0.02152 -3.06473 D57 -0.93314 0.00025 -0.02489 0.00560 -0.01925 -0.95239 D58 -0.73957 0.00095 -0.02890 0.00423 -0.02469 -0.76426 D59 1.27404 -0.00022 -0.02683 0.00503 -0.02182 1.25222 D60 -2.89907 -0.00071 -0.02506 0.00549 -0.01955 -2.91862 D61 -0.93451 0.00036 -0.00807 -0.00189 -0.00997 -0.94447 D62 1.34408 -0.00041 -0.00978 -0.00244 -0.01222 1.33186 D63 -2.95321 0.00046 -0.00865 -0.00239 -0.01105 -2.96425 D64 -1.51296 -0.00216 -0.07255 -0.00404 -0.07655 -1.58951 D65 2.70605 -0.00090 -0.07150 -0.00445 -0.07605 2.62999 D66 0.67045 -0.00027 -0.07662 -0.00500 -0.08157 0.58889 D67 2.80402 0.00044 0.00858 0.00088 0.00946 2.81349 D68 0.92603 0.00053 0.00945 0.00016 0.00960 0.93564 D69 -1.34787 -0.00019 0.01094 0.00044 0.01139 -1.33648 D70 1.83447 0.00093 0.07854 -0.00252 0.07578 1.91025 D71 -0.43780 -0.00037 0.08267 -0.00183 0.08071 -0.35709 D72 -2.57553 0.00066 0.08099 -0.00235 0.07901 -2.49652 D73 -1.87343 -0.00064 0.04683 0.00217 0.04908 -1.82435 D74 0.38243 0.00025 0.03973 0.00137 0.04107 0.42351 D75 2.60871 -0.00012 0.03622 0.00147 0.03764 2.64636 D76 -3.01971 0.00005 -0.02639 0.03083 0.00468 -3.01503 D77 -1.06120 0.00078 -0.03182 0.03103 -0.00089 -1.06209 D78 1.15742 0.00100 -0.03010 0.03080 0.00056 1.15798 D79 1.91627 0.00002 -0.02753 0.01045 -0.01709 1.89918 D80 -2.45254 0.00009 -0.02780 0.00941 -0.01841 -2.47095 D81 -0.23107 0.00040 -0.02847 0.00971 -0.01874 -0.24981 D82 -1.61771 0.00035 -0.01331 -0.00524 -0.01854 -1.63625 D83 2.82442 0.00023 -0.01195 -0.00549 -0.01745 2.80696 D84 0.63778 0.00065 -0.01379 -0.00517 -0.01894 0.61884 Item Value Threshold Converged? Maximum Force 0.004231 0.002500 NO RMS Force 0.000798 0.001667 YES Maximum Displacement 0.162764 0.010000 NO RMS Displacement 0.036843 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534353 0.000000 3 C 2.498103 1.548353 0.000000 4 C 2.887741 2.537597 1.536659 0.000000 5 C 2.417349 2.940566 2.556021 1.541822 0.000000 6 C 3.126398 3.864069 3.306860 2.588617 1.534086 7 O 1.410233 2.399095 3.740824 4.160863 3.600643 8 O 2.460983 1.405940 2.444478 3.066104 3.605204 9 O 2.961393 2.469959 1.425765 2.362362 2.985688 10 O 3.523469 2.946023 2.363316 1.432351 2.445603 11 O 1.426453 2.448913 2.880377 2.453046 1.429716 12 O 3.876846 4.942420 4.640697 3.808465 2.431176 13 P 3.969378 5.343168 5.452142 4.914474 3.447620 14 O 4.186486 5.628392 6.008466 5.359643 3.831925 15 O 3.504009 4.882720 5.162317 5.060812 3.803781 16 O 5.554748 6.884733 6.835439 6.187054 4.755428 17 P 2.629915 3.932428 5.122548 5.367310 4.426989 18 O 3.804676 4.768042 6.169325 6.616655 5.862519 19 O 3.043394 4.334591 5.307571 5.724215 4.785306 20 O 3.363044 4.770105 5.773473 5.618089 4.413867 21 H 1.096626 2.165687 2.764820 3.280645 2.713567 22 H 2.138866 1.097872 2.173358 3.478511 3.904798 23 H 3.442878 2.160385 1.098116 2.149950 3.481582 24 H 3.844274 3.478238 2.155415 1.099252 2.172749 25 H 3.288787 3.829687 3.464665 2.150307 1.098189 26 H 4.049977 4.515737 3.607953 2.746164 2.164917 27 H 2.882252 3.635640 3.186418 2.992424 2.199186 28 H 2.717690 1.926892 2.504815 2.612710 3.180436 29 H 3.328417 2.660756 1.960301 3.218915 3.867089 30 H 4.032447 3.740938 3.217217 1.970126 2.526650 31 H 3.654696 5.130295 5.753101 5.276447 3.833011 32 H 6.050330 7.462122 7.560941 6.993718 5.530565 33 H 4.408267 5.376824 6.784395 7.089186 6.277298 34 H 3.136044 4.532728 5.250724 5.484243 4.395672 6 7 8 9 10 6 C 0.000000 7 O 4.334638 0.000000 8 O 4.851515 2.791143 0.000000 9 O 3.026201 4.276610 3.693164 0.000000 10 O 3.809141 4.500108 2.769236 3.579983 0.000000 11 O 2.469901 2.274679 2.992091 3.476782 2.969936 12 O 1.439923 4.784800 5.819279 4.419115 4.807429 13 P 2.663615 4.474829 6.237322 5.195213 5.856418 14 O 3.638717 4.309344 6.215543 6.094867 5.965377 15 O 3.003158 3.922306 5.953207 4.707667 6.129067 16 O 3.722351 6.063951 7.804103 6.428094 7.161387 17 P 4.804589 1.622835 4.399912 5.398050 5.824980 18 O 6.351095 2.478812 4.973833 6.530099 6.905920 19 O 4.694220 2.560795 5.190171 5.159168 6.503672 20 O 4.796206 2.628574 5.092430 6.130635 5.967497 21 H 2.846916 2.057542 3.381337 2.658249 4.238808 22 H 4.592898 2.681966 2.014513 2.677392 3.952083 23 H 4.296734 4.536945 2.594282 2.096738 2.493389 24 H 2.704409 5.180436 4.070085 2.513239 2.086811 25 H 2.114071 4.264515 4.208806 4.009819 2.564966 26 H 1.093197 5.336001 5.472667 3.199653 3.981940 27 H 1.090277 4.089478 4.839832 2.543250 4.330451 28 H 4.591994 3.197745 0.975252 3.873987 1.976017 29 H 3.890369 4.476800 3.887837 0.969762 4.292007 30 H 3.882836 4.939045 3.520194 4.308213 0.970264 31 H 3.918048 3.508316 5.625363 5.962265 5.781914 32 H 4.577842 6.370680 8.361065 7.159233 7.933192 33 H 6.861811 3.048509 5.392514 7.262088 7.236197 34 H 4.041650 3.037578 5.508870 4.958349 6.395672 11 12 13 14 15 11 O 0.000000 12 O 2.984278 0.000000 13 P 3.338568 1.599927 0.000000 14 O 3.344099 2.588986 1.580888 0.000000 15 O 3.451561 2.590436 1.499756 2.603779 0.000000 16 O 4.875675 2.423918 1.605464 2.503829 2.628471 17 P 3.101321 4.813555 3.977824 3.606455 3.348554 18 O 4.480302 6.413346 5.523665 5.032956 4.799275 19 O 3.743946 4.720663 3.720560 3.903069 2.575784 20 O 3.166514 4.421596 3.476288 2.563953 3.397326 21 H 2.077683 3.606892 3.576380 4.156364 2.799258 22 H 3.366501 5.684849 5.929794 6.310554 5.211819 23 H 3.839109 5.653662 6.536091 7.052677 6.254985 24 H 3.385246 3.967163 5.290701 5.923922 5.515701 25 H 1.998570 2.498552 3.628404 3.725541 4.356090 26 H 3.398159 2.027812 3.481140 4.520402 3.909188 27 H 2.741491 2.087267 2.780196 3.964567 2.548410 28 H 2.753126 5.506557 6.085594 5.980658 6.038130 29 H 4.141173 5.231718 5.839406 6.753087 5.139632 30 H 3.154206 4.657108 5.775746 5.750804 6.280394 31 H 2.985671 3.177243 2.184914 1.009288 2.696681 32 H 5.459836 3.308155 2.153479 2.688871 2.904451 33 H 4.860625 6.801994 5.883004 5.138625 5.356297 34 H 3.565995 3.913586 2.825262 3.264766 1.589163 16 17 18 19 20 16 O 0.000000 17 P 5.423164 0.000000 18 O 6.894124 1.599886 0.000000 19 O 5.009247 1.580804 2.499005 0.000000 20 O 4.780977 1.496139 2.589999 2.616781 0.000000 21 H 5.083848 2.787954 4.040909 2.586571 3.631561 22 H 7.456716 4.129301 4.717902 4.301083 5.231329 23 H 7.900048 6.025522 6.927982 6.271016 6.719437 24 H 6.365131 6.308868 7.617592 6.508973 6.517577 25 H 4.763566 4.954576 6.388835 5.491420 4.622369 26 H 4.208021 5.890585 7.425414 5.732541 5.868808 27 H 3.890626 4.519782 6.006452 4.106857 4.798302 28 H 7.603393 4.714077 5.450064 5.604817 5.135491 29 H 7.083637 5.612832 6.573587 5.251737 6.538279 30 H 6.975378 6.104969 7.251812 6.866092 6.007983 31 H 3.375105 2.694153 4.066991 3.254212 1.558352 32 H 0.971233 5.495684 6.848985 5.026194 4.787966 33 H 7.199453 2.138137 0.971035 3.271095 2.587467 34 H 4.047847 2.156831 3.381488 1.007983 2.725149 21 22 23 24 25 21 H 0.000000 22 H 2.420009 0.000000 23 H 3.783907 2.555462 0.000000 24 H 4.030637 4.292436 2.525593 0.000000 25 H 3.700087 4.861699 4.249447 2.594171 0.000000 26 H 3.770469 5.235214 4.437968 2.407506 2.518265 27 H 2.251588 4.133210 4.218024 3.166084 3.045648 28 H 3.701935 2.809937 2.663192 3.620356 3.579129 29 H 2.941956 2.458618 2.339474 3.407567 4.917438 30 H 4.753507 4.797317 3.436774 2.422273 2.215539 31 H 3.750181 5.758080 6.776287 5.997424 3.855047 32 H 5.566158 7.973208 8.643859 7.245787 5.551402 33 H 4.775677 5.441381 7.525014 8.117334 6.661500 34 H 2.506698 4.641372 6.288412 6.157293 5.062565 26 27 28 29 30 26 H 0.000000 27 H 1.771030 0.000000 28 H 5.140311 4.798273 0.000000 29 H 4.103427 3.243999 4.274432 0.000000 30 H 3.999654 4.606760 2.625190 5.102829 0.000000 31 H 4.915246 4.119607 5.476820 6.539367 5.660991 32 H 5.138714 4.647472 8.212390 7.752490 7.757151 33 H 7.942607 6.640832 5.765810 7.373809 7.487348 34 H 5.054344 3.463888 5.798918 5.174167 6.681265 31 32 33 34 31 H 0.000000 32 H 3.478346 0.000000 33 H 4.141144 7.102260 0.000000 34 H 2.837110 4.099492 4.046542 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.992436 0.794232 0.287245 2 6 0 2.506470 0.936874 0.491196 3 6 0 3.095583 -0.470959 0.752636 4 6 0 2.696373 -1.443106 -0.368472 5 6 0 1.178528 -1.430835 -0.639049 6 6 0 0.347369 -2.264354 0.344741 7 8 0 0.455183 2.049472 -0.065583 8 8 0 3.159214 1.580847 -0.574586 9 8 0 2.599781 -1.047767 1.958571 10 8 0 3.417629 -1.006768 -1.526500 11 8 0 0.689730 -0.095330 -0.785983 12 8 0 -0.953298 -2.520810 -0.217284 13 15 0 -2.200254 -1.550869 0.035866 14 8 0 -2.539754 -0.789363 -1.307284 15 8 0 -2.038938 -0.679066 1.245495 16 8 0 -3.346829 -2.670274 0.134923 17 15 0 -1.150120 2.285208 -0.033529 18 8 0 -1.210891 3.883398 0.008038 19 8 0 -1.627843 1.858269 1.411616 20 8 0 -1.895218 1.689289 -1.185979 21 1 0 0.526533 0.440427 1.214792 22 1 0 2.663105 1.565114 1.377821 23 1 0 4.190586 -0.388878 0.762110 24 1 0 3.011026 -2.456560 -0.081661 25 1 0 1.008114 -1.880446 -1.626382 26 1 0 0.807239 -3.246946 0.479320 27 1 0 0.252404 -1.791805 1.322689 28 1 0 3.184288 0.943722 -1.312529 29 1 0 2.886655 -0.494585 2.701628 30 1 0 3.081648 -1.486472 -2.300072 31 1 0 -2.238140 0.173801 -1.305000 32 1 0 -4.227479 -2.263105 0.179221 33 1 0 -1.531392 4.227773 -0.841429 34 1 0 -1.929663 0.896581 1.421101 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3596527 0.2789929 0.1884865 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2360.0160321438 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.60724179 A.U. after 11 cycles Convg = 0.7410D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.023749071 RMS 0.004336942 Step number 41 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-9.79D-01 RLast= 2.37D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00126 0.00578 0.00612 0.00764 0.00949 Eigenvalues --- 0.01078 0.01200 0.01317 0.01528 0.02962 Eigenvalues --- 0.03441 0.03830 0.04054 0.04458 0.04661 Eigenvalues --- 0.04807 0.04951 0.05112 0.05424 0.05565 Eigenvalues --- 0.05799 0.06129 0.06253 0.06575 0.06811 Eigenvalues --- 0.07063 0.07285 0.07330 0.07601 0.09096 Eigenvalues --- 0.10197 0.10718 0.11828 0.11952 0.13155 Eigenvalues --- 0.13893 0.14230 0.14567 0.15206 0.15699 Eigenvalues --- 0.15999 0.16025 0.16048 0.16094 0.16317 Eigenvalues --- 0.16449 0.16832 0.17241 0.17893 0.18362 Eigenvalues --- 0.19410 0.20231 0.20715 0.21688 0.22866 Eigenvalues --- 0.24470 0.25097 0.25818 0.26012 0.27014 Eigenvalues --- 0.27668 0.28406 0.28913 0.34113 0.34308 Eigenvalues --- 0.34338 0.34384 0.34406 0.34412 0.34832 Eigenvalues --- 0.36146 0.38300 0.41372 0.41729 0.42424 Eigenvalues --- 0.44409 0.51347 0.51456 0.51644 0.55739 Eigenvalues --- 0.57564 0.64990 0.71810 0.77125 0.78065 Eigenvalues --- 0.80464 0.82704 0.89019 0.97814 0.99377 Eigenvalues --- 1.00633 1.01484 1.02637 1.07515 1.72121 Eigenvalues --- 7.424431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: -0.166 < 0.000 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 0.10788 1.79415 -0.83687 0.10519 -0.53669 DIIS coeff's: 0.67693 -0.56596 0.46319 -0.23849 -0.15999 DIIS coeff's: -0.17176 0.11202 0.07753 -0.04054 0.21340 Cosine: 0.249 > 0.000 Length: 0.569 GDIIS step was calculated using 15 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.01810296 RMS(Int)= 0.00038571 Iteration 2 RMS(Cart)= 0.00051260 RMS(Int)= 0.00004531 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00004531 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89951 -0.00125 0.00042 -0.00057 -0.00013 2.89938 R2 2.66495 0.00533 -0.00027 0.00107 0.00080 2.66575 R3 2.69561 0.00889 0.00045 -0.00043 0.00002 2.69563 R4 2.07232 -0.00006 -0.00027 0.00021 -0.00007 2.07226 R5 2.92596 -0.00250 0.00003 -0.00008 -0.00003 2.92593 R6 2.65684 -0.00014 0.00044 -0.00043 0.00001 2.65685 R7 2.07468 -0.00001 -0.00010 -0.00004 -0.00014 2.07454 R8 2.90387 -0.00273 0.00006 -0.00005 0.00002 2.90388 R9 2.69431 -0.00004 -0.00018 0.00017 -0.00001 2.69429 R10 2.07514 -0.00000 0.00005 -0.00010 -0.00005 2.07509 R11 2.91362 0.00146 0.00090 -0.00089 -0.00001 2.91361 R12 2.70675 -0.00005 -0.00006 -0.00014 -0.00020 2.70655 R13 2.07729 -0.00004 0.00001 0.00002 0.00003 2.07732 R14 2.89900 0.00382 0.00047 -0.00052 -0.00005 2.89895 R15 2.70177 0.00887 0.00021 0.00037 0.00056 2.70233 R16 2.07528 -0.00001 0.00003 -0.00014 -0.00011 2.07517 R17 2.72106 0.00383 -0.00056 0.00004 -0.00052 2.72054 R18 2.06584 -0.00003 -0.00030 0.00022 -0.00008 2.06576 R19 2.06032 -0.00023 0.00020 -0.00011 0.00009 2.06041 R20 3.06671 -0.00200 0.00029 0.00004 0.00034 3.06705 R21 1.84296 -0.00001 -0.00033 0.00031 -0.00003 1.84293 R22 1.83259 0.00003 -0.00017 0.00014 -0.00003 1.83256 R23 1.83353 0.00002 -0.00004 0.00006 0.00002 1.83356 R24 3.02342 -0.00151 -0.00114 0.00010 -0.00104 3.02238 R25 2.98744 -0.00295 0.00006 0.00112 0.00118 2.98863 R26 2.83413 -0.00001 -0.00009 -0.00027 -0.00036 2.83377 R27 3.03389 0.00074 -0.00168 0.00184 0.00016 3.03404 R28 1.90728 0.00310 -0.00012 0.00127 0.00115 1.90843 R29 1.83536 0.00003 -0.00012 0.00023 0.00011 1.83547 R30 3.02335 -0.00016 -0.00089 0.00157 0.00068 3.02403 R31 2.98729 -0.00151 -0.00121 0.00155 0.00034 2.98762 R32 2.82729 -0.00128 0.00031 0.00014 0.00045 2.82774 R33 1.83499 -0.00001 -0.00010 0.00022 0.00013 1.83512 R34 1.90481 0.00104 0.00066 0.00060 0.00126 1.90607 A1 1.90332 -0.01512 -0.00006 -0.00023 -0.00031 1.90301 A2 1.94699 -0.00045 -0.00049 0.00083 0.00038 1.94737 A3 1.91430 0.00075 0.00151 -0.00126 0.00023 1.91453 A4 1.86084 0.01098 0.00001 0.00049 0.00049 1.86133 A5 1.91445 0.00450 -0.00012 -0.00064 -0.00077 1.91369 A6 1.92305 -0.00054 -0.00087 0.00083 -0.00005 1.92300 A7 1.88952 0.00292 0.00071 -0.00049 0.00025 1.88977 A8 1.98225 -0.00130 0.00012 0.00057 0.00070 1.98295 A9 1.87688 -0.00065 0.00097 -0.00096 -0.00002 1.87686 A10 1.94746 -0.00070 0.00045 -0.00118 -0.00074 1.94671 A11 1.90674 -0.00091 -0.00102 0.00149 0.00046 1.90719 A12 1.85860 0.00053 -0.00129 0.00067 -0.00062 1.85798 A13 1.93177 -0.00101 0.00058 -0.00087 -0.00028 1.93150 A14 1.95881 0.00166 -0.00010 0.00024 0.00013 1.95894 A15 1.88903 -0.00093 -0.00067 0.00034 -0.00032 1.88871 A16 1.84503 -0.00005 -0.00062 0.00054 -0.00007 1.84495 A17 1.88876 0.00048 -0.00008 0.00040 0.00031 1.88907 A18 1.94948 -0.00018 0.00093 -0.00067 0.00025 1.94974 A19 1.95924 0.00430 -0.00004 -0.00020 -0.00023 1.95901 A20 1.84036 -0.00219 0.00009 0.00047 0.00055 1.84091 A21 1.89498 -0.00056 -0.00044 0.00041 -0.00003 1.89495 A22 1.92987 0.00011 0.00057 -0.00099 -0.00043 1.92944 A23 1.91231 -0.00233 -0.00022 0.00029 0.00007 1.91239 A24 1.92587 0.00072 0.00003 0.00005 0.00009 1.92596 A25 2.00039 -0.00752 0.00177 -0.00106 0.00074 2.00113 A26 1.94125 -0.00431 -0.00202 0.00104 -0.00099 1.94026 A27 1.88313 0.00047 0.00005 0.00018 0.00023 1.88336 A28 1.96948 0.01242 0.00025 -0.00048 -0.00022 1.96926 A29 1.84422 -0.00088 -0.00017 0.00016 -0.00003 1.84419 A30 1.81006 0.00027 0.00005 0.00028 0.00032 1.81038 A31 1.91332 0.01468 0.00007 0.00089 0.00099 1.91431 A32 1.91707 -0.00459 0.00044 -0.00029 0.00010 1.91717 A33 1.96808 -0.00213 0.00107 -0.00062 0.00048 1.96857 A34 1.84206 -0.01011 -0.00137 0.00046 -0.00088 1.84117 A35 1.92689 -0.00011 0.00077 -0.00135 -0.00050 1.92640 A36 1.89208 0.00148 -0.00132 0.00098 -0.00031 1.89177 A37 2.09579 0.02320 0.00092 -0.00172 -0.00080 2.09499 A38 1.86116 0.00015 0.00070 -0.00136 -0.00066 1.86050 A39 1.89067 -0.00005 -0.00053 0.00067 0.00013 1.89080 A40 1.89611 0.00003 0.00019 -0.00027 -0.00008 1.89603 A41 2.01823 -0.00097 0.00326 -0.00369 -0.00046 2.01777 A42 2.13445 0.02375 0.00627 -0.00309 0.00319 2.13763 A43 1.90177 0.00050 0.00223 -0.00011 0.00216 1.90393 A44 1.97816 0.00060 -0.00128 -0.00039 -0.00174 1.97642 A45 1.71497 -0.00217 -0.00269 0.00050 -0.00233 1.71264 A46 2.01346 0.00331 0.00015 -0.00049 -0.00033 2.01314 A47 1.80792 -0.00228 -0.00116 0.00037 -0.00103 1.80689 A48 2.01791 -0.00096 0.00279 0.00032 0.00316 2.02107 A49 1.97532 0.00386 0.00078 -0.00094 -0.00016 1.97516 A50 1.93700 0.00024 0.00200 -0.00227 -0.00027 1.93673 A51 1.75503 -0.00036 -0.00156 0.00021 -0.00136 1.75367 A52 1.85226 0.00022 -0.00011 -0.00112 -0.00123 1.85103 A53 2.00376 0.00049 0.00072 0.00102 0.00174 2.00549 A54 1.80756 -0.00102 0.00133 0.00122 0.00254 1.81011 A55 1.98120 -0.00287 0.00009 -0.00126 -0.00117 1.98003 A56 2.03321 0.00303 -0.00053 -0.00003 -0.00057 2.03264 A57 1.92205 0.00021 0.00001 -0.00047 -0.00045 1.92160 A58 1.93560 0.00130 -0.00129 0.00088 -0.00041 1.93519 D1 -3.05457 -0.00264 0.00428 -0.00391 0.00038 -3.05419 D2 -0.88142 -0.00224 0.00550 -0.00541 0.00009 -0.88132 D3 1.17041 -0.00277 0.00460 -0.00488 -0.00028 1.17013 D4 -1.00383 0.00114 0.00397 -0.00295 0.00102 -1.00281 D5 1.16933 0.00154 0.00519 -0.00446 0.00073 1.17006 D6 -3.06203 0.00101 0.00428 -0.00393 0.00036 -3.06167 D7 1.13179 0.00068 0.00358 -0.00221 0.00137 1.13316 D8 -2.97824 0.00108 0.00480 -0.00372 0.00108 -2.97716 D9 -0.92642 0.00055 0.00390 -0.00319 0.00071 -0.92571 D10 -2.91143 0.00457 -0.00384 0.00266 -0.00116 -2.91259 D11 1.26730 0.00709 -0.00323 0.00152 -0.00173 1.26557 D12 -0.81470 -0.00106 -0.00213 0.00059 -0.00153 -0.81623 D13 1.04186 -0.00226 -0.00238 0.00258 0.00019 1.04205 D14 3.11807 -0.01406 -0.00274 0.00306 0.00033 3.11840 D15 -1.08872 -0.00254 -0.00335 0.00304 -0.00032 -1.08904 D16 0.94163 -0.00001 -0.00051 -0.00009 -0.00057 0.94106 D17 -1.11507 -0.00035 -0.00004 -0.00035 -0.00038 -1.11545 D18 3.00877 -0.00057 -0.00067 0.00010 -0.00055 3.00822 D19 -1.25210 0.00001 -0.00149 0.00035 -0.00113 -1.25323 D20 2.97438 -0.00033 -0.00102 0.00009 -0.00094 2.97344 D21 0.81503 -0.00055 -0.00165 0.00054 -0.00111 0.81392 D22 2.98067 0.00036 0.00048 -0.00070 -0.00020 2.98047 D23 0.92396 0.00001 0.00094 -0.00096 -0.00001 0.92395 D24 -1.23538 -0.00021 0.00031 -0.00050 -0.00019 -1.23557 D25 -1.28159 -0.00140 0.00703 -0.00034 0.00668 -1.27491 D26 0.85996 0.00096 0.00842 -0.00147 0.00696 0.86692 D27 2.93919 -0.00021 0.00662 0.00009 0.00671 2.94591 D28 -0.88967 -0.00250 -0.00178 0.00028 -0.00148 -0.89115 D29 1.21281 -0.00135 -0.00105 -0.00074 -0.00178 1.21103 D30 -3.00648 -0.00195 -0.00117 -0.00023 -0.00140 -3.00788 D31 1.23539 -0.00110 -0.00195 0.00041 -0.00153 1.23386 D32 -2.94531 0.00006 -0.00122 -0.00061 -0.00183 -2.94714 D33 -0.88142 -0.00054 -0.00135 -0.00010 -0.00145 -0.88287 D34 -2.95697 -0.00108 -0.00125 0.00012 -0.00111 -2.95808 D35 -0.85448 0.00007 -0.00052 -0.00090 -0.00141 -0.85590 D36 1.20941 -0.00053 -0.00064 -0.00039 -0.00104 1.20837 D37 -1.10367 -0.00004 -0.00389 0.00105 -0.00283 -1.10650 D38 3.07197 0.00027 -0.00413 0.00162 -0.00252 3.06945 D39 1.02152 -0.00018 -0.00415 0.00117 -0.00298 1.01854 D40 -1.40227 -0.00483 0.00056 0.00268 0.00323 -1.39903 D41 0.85785 0.00211 0.00064 0.00202 0.00267 0.86052 D42 2.83207 0.00047 -0.00031 0.00299 0.00267 2.83473 D43 2.83105 -0.00489 0.00010 0.00287 0.00297 2.83402 D44 -1.19202 0.00205 0.00018 0.00221 0.00240 -1.18962 D45 0.78220 0.00041 -0.00077 0.00318 0.00240 0.78460 D46 0.70457 -0.00432 -0.00017 0.00326 0.00309 0.70767 D47 2.96469 0.00262 -0.00009 0.00261 0.00253 2.96722 D48 -1.34428 0.00098 -0.00104 0.00357 0.00253 -1.34175 D49 -2.96607 -0.00195 0.00308 -0.00421 -0.00113 -2.96721 D50 -0.84443 0.00195 0.00340 -0.00471 -0.00131 -0.84574 D51 1.27405 -0.00043 0.00353 -0.00498 -0.00145 1.27260 D52 -2.83517 0.01031 0.00269 0.00536 0.00803 -2.82714 D53 -0.81868 0.00389 0.00135 0.00626 0.00759 -0.81109 D54 1.29366 0.00111 0.00070 0.00689 0.00760 1.30126 D55 1.20197 0.01179 0.00369 0.00528 0.00898 1.21094 D56 -3.06473 0.00538 0.00235 0.00618 0.00854 -3.05620 D57 -0.95239 0.00259 0.00169 0.00681 0.00854 -0.94385 D58 -0.76426 0.00601 0.00364 0.00509 0.00872 -0.75555 D59 1.25222 -0.00041 0.00230 0.00599 0.00828 1.26050 D60 -2.91862 -0.00319 0.00165 0.00662 0.00828 -2.91034 D61 -0.94447 0.00194 0.00023 -0.00207 -0.00186 -0.94633 D62 1.33186 -0.00153 0.00115 -0.00304 -0.00190 1.32996 D63 -2.96425 0.00322 0.00107 -0.00292 -0.00185 -2.96611 D64 -1.58951 -0.00424 0.02074 -0.00403 0.01676 -1.57275 D65 2.62999 -0.00069 0.02110 -0.00439 0.01662 2.64662 D66 0.58889 0.00327 0.02282 -0.00513 0.01773 0.60662 D67 2.81349 0.00079 -0.00516 0.00114 -0.00402 2.80947 D68 0.93564 0.00195 -0.00598 0.00007 -0.00592 0.92972 D69 -1.33648 -0.00269 -0.00572 0.00027 -0.00545 -1.34193 D70 1.91025 0.00647 -0.02363 -0.00346 -0.02732 1.88293 D71 -0.35709 0.00106 -0.02482 -0.00239 -0.02729 -0.38439 D72 -2.49652 0.00324 -0.02626 -0.00289 -0.02883 -2.52535 D73 -1.82435 -0.00235 -0.02184 0.00097 -0.02081 -1.84515 D74 0.42351 0.00164 -0.02149 -0.00007 -0.02157 0.40193 D75 2.64636 0.00083 -0.01877 0.00030 -0.01851 2.62784 D76 -3.01503 0.00047 0.02109 0.03706 0.05835 -2.95668 D77 -1.06209 -0.00027 0.02254 0.03719 0.05964 -1.00245 D78 1.15798 0.00159 0.02358 0.03705 0.06051 1.21849 D79 1.89918 -0.00016 0.01226 0.01253 0.02480 1.92398 D80 -2.47095 -0.00032 0.01203 0.01175 0.02377 -2.44718 D81 -0.24981 0.00094 0.01235 0.01181 0.02417 -0.22564 D82 -1.63625 -0.00036 -0.00973 -0.00469 -0.01442 -1.65066 D83 2.80696 0.00033 -0.00845 -0.00500 -0.01346 2.79351 D84 0.61884 0.00287 -0.00928 -0.00431 -0.01357 0.60526 Item Value Threshold Converged? Maximum Force 0.023749 0.002500 NO RMS Force 0.004337 0.001667 NO Maximum Displacement 0.143539 0.010000 NO RMS Displacement 0.018120 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534284 0.000000 3 C 2.498260 1.548338 0.000000 4 C 2.887338 2.537349 1.536668 0.000000 5 C 2.417262 2.940762 2.555826 1.541814 0.000000 6 C 3.124937 3.862376 3.305399 2.589199 1.534060 7 O 1.410656 2.399111 3.741123 4.160683 3.601430 8 O 2.461489 1.405944 2.443851 3.065748 3.606736 9 O 2.961966 2.470046 1.425759 2.362299 2.984435 10 O 3.521232 2.945127 2.363738 1.432247 2.445148 11 O 1.426465 2.449180 2.880431 2.452451 1.430012 12 O 3.882866 4.946168 4.641425 3.807955 2.431782 13 P 3.974569 5.348008 5.456808 4.911607 3.440845 14 O 4.175751 5.613261 5.991535 5.333888 3.806368 15 O 3.520275 4.902834 5.184103 5.073946 3.808837 16 O 5.561915 6.892660 6.844831 6.185772 4.748925 17 P 2.629829 3.932456 5.122691 5.366374 4.426336 18 O 3.803390 4.766455 6.167830 6.615590 5.862595 19 O 3.038593 4.331913 5.303221 5.716856 4.775697 20 O 3.367273 4.773119 5.777961 5.622054 4.419562 21 H 1.096590 2.165768 2.765880 3.281336 2.713410 22 H 2.138738 1.097799 2.173628 3.478471 3.904662 23 H 3.442760 2.160111 1.098090 2.150169 3.481661 24 H 3.844595 3.478139 2.155413 1.099268 2.172807 25 H 3.289060 3.830822 3.464944 2.150432 1.098130 26 H 4.045743 4.509629 3.600744 2.744156 2.164936 27 H 2.877990 3.633961 3.188869 2.996957 2.199538 28 H 2.714710 1.926437 2.506270 2.613439 3.180684 29 H 3.331014 2.662221 1.960373 3.218831 3.866721 30 H 4.030769 3.740675 3.217598 1.969989 2.526516 31 H 3.650065 5.123025 5.745942 5.264401 3.822089 32 H 6.061082 7.475187 7.577503 6.988901 5.516276 33 H 4.417140 5.388768 6.795496 7.100679 6.287459 34 H 3.142223 4.541925 5.259141 5.486529 4.392666 6 7 8 9 10 6 C 0.000000 7 O 4.334163 0.000000 8 O 4.851401 2.791648 0.000000 9 O 3.023052 4.277544 3.692732 0.000000 10 O 3.809597 4.497511 2.768038 3.580363 0.000000 11 O 2.469942 2.275443 2.993498 3.476767 2.967265 12 O 1.439649 4.793460 5.824424 4.418186 4.806477 13 P 2.665214 4.479766 6.238097 5.206240 5.846690 14 O 3.629496 4.302227 6.193926 6.087672 5.929074 15 O 3.009487 3.933892 5.969087 4.735252 6.136331 16 O 3.729430 6.068963 7.804857 6.448189 7.149693 17 P 4.803211 1.623014 4.400481 5.399074 5.821246 18 O 6.349036 2.477826 4.974157 6.528332 6.903232 19 O 4.681824 2.559898 5.189023 5.155159 6.494963 20 O 4.803883 2.630378 5.094244 6.137136 5.966655 21 H 2.844897 2.057338 3.381693 2.659962 4.237811 22 H 4.590388 2.681673 2.014004 2.677896 3.951652 23 H 4.295692 4.536732 2.592713 2.096889 2.494870 24 H 2.706393 5.180901 4.069209 2.513776 2.086794 25 H 2.113983 4.265917 4.212039 4.008386 2.565546 26 H 1.093153 5.333542 5.469272 3.188090 3.982469 27 H 1.090324 4.084387 4.839040 2.546234 4.333229 28 H 4.591356 3.193483 0.975239 3.874966 1.976387 29 H 3.887595 4.479935 3.888186 0.969747 4.292419 30 H 3.883998 4.937198 3.520372 4.308229 0.970276 31 H 3.917536 3.504520 5.613687 5.961604 5.761521 32 H 4.588581 6.375516 8.357739 7.198181 7.908288 33 H 6.866106 3.058525 5.410056 7.269611 7.248728 34 H 4.036616 3.043738 5.516649 4.969264 6.394747 11 12 13 14 15 11 O 0.000000 12 O 2.990093 0.000000 13 P 3.333425 1.599376 0.000000 14 O 3.320035 2.591036 1.581514 0.000000 15 O 3.455867 2.588330 1.499567 2.603887 0.000000 16 O 4.869526 2.421121 1.605546 2.503364 2.630994 17 P 3.100559 4.822457 3.982912 3.611026 3.350742 18 O 4.480734 6.422666 5.529605 5.040939 4.801086 19 O 3.735829 4.717430 3.725129 3.914128 2.576415 20 O 3.170990 4.439731 3.480711 2.569849 3.393222 21 H 2.077630 3.612586 3.588968 4.156584 2.823189 22 H 3.366594 5.688525 5.938924 6.301770 5.236356 23 H 3.839046 5.653846 6.540029 7.033288 6.277281 24 H 3.385149 3.964994 5.289623 5.900665 5.530801 25 H 1.999023 2.496022 3.611376 3.688948 4.351452 26 H 3.398021 2.026884 3.484543 4.513934 3.915609 27 H 2.738507 2.086715 2.787675 3.960375 2.560361 28 H 2.750608 5.508726 6.078609 5.948254 6.046619 29 H 4.142738 5.232374 5.855057 6.751519 5.172609 30 H 3.152002 4.655539 5.761359 5.709638 6.282372 31 H 2.973205 3.188436 2.185828 1.009896 2.692765 32 H 5.443849 3.301742 2.153411 2.661221 2.930885 33 H 4.871356 6.814648 5.883255 5.141662 5.349077 34 H 3.563604 3.911736 2.829521 3.273623 1.589605 16 17 18 19 20 16 O 0.000000 17 P 5.427503 0.000000 18 O 6.899549 1.600246 0.000000 19 O 5.018918 1.580982 2.501929 0.000000 20 O 4.779450 1.496377 2.589511 2.616677 0.000000 21 H 5.101542 2.787428 4.037500 2.580060 3.636970 22 H 7.471224 4.129573 4.715052 4.300801 5.234048 23 H 7.908677 6.025350 6.926096 6.267454 6.722886 24 H 6.366977 6.308850 7.617021 6.502231 6.523018 25 H 4.742206 4.953766 6.390309 5.480853 4.627203 26 H 4.219221 5.888437 7.421981 5.718363 5.877729 27 H 3.908609 4.512350 5.997150 4.088999 4.799525 28 H 7.594701 4.709094 5.445971 5.597722 5.131565 29 H 7.109818 5.616630 6.573790 5.252291 6.546802 30 H 6.956177 6.101479 7.250322 6.856619 6.007282 31 H 3.371404 2.697418 4.072431 3.260624 1.563285 32 H 0.971290 5.500138 6.855602 5.057818 4.767514 33 H 7.193990 2.138201 0.971101 3.267042 2.583345 34 H 4.056226 2.157198 3.382436 1.008651 2.721025 21 22 23 24 25 21 H 0.000000 22 H 2.419831 0.000000 23 H 3.784759 2.555574 0.000000 24 H 4.032518 4.292701 2.525410 0.000000 25 H 3.699712 4.862411 4.250245 2.593355 0.000000 26 H 3.764812 5.227219 4.431216 2.406490 2.521640 27 H 2.246332 4.130609 4.221369 3.174543 3.045177 28 H 3.699870 2.809690 2.665777 3.621125 3.581023 29 H 2.945740 2.460853 2.338745 3.407305 4.916860 30 H 4.752709 4.797288 3.437982 2.421665 2.216421 31 H 3.752914 5.754512 6.767370 5.987813 3.838253 32 H 5.598869 8.000598 8.659062 7.246797 5.510701 33 H 4.778511 5.450904 7.537249 8.128428 6.673544 34 H 2.515755 4.654491 6.297660 6.160698 5.055062 26 27 28 29 30 26 H 0.000000 27 H 1.770836 0.000000 28 H 5.138626 4.797304 0.000000 29 H 4.091314 3.246444 4.276243 0.000000 30 H 4.002908 4.609549 2.626071 5.102980 0.000000 31 H 4.916926 4.118199 5.456445 6.542700 5.638156 32 H 5.154586 4.681689 8.192678 7.803359 7.717544 33 H 7.946941 6.636111 5.778874 7.382875 7.500777 34 H 5.048536 3.456719 5.799630 5.190747 6.677460 31 32 33 34 31 H 0.000000 32 H 3.450016 0.000000 33 H 4.142407 7.086340 0.000000 34 H 2.839731 4.131448 4.038074 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.996275 0.794510 0.286362 2 6 0 2.511764 0.933365 0.481404 3 6 0 3.098326 -0.474947 0.745888 4 6 0 2.689324 -1.450829 -0.368437 5 6 0 1.169610 -1.436359 -0.628153 6 6 0 0.342417 -2.260191 0.367031 7 8 0 0.461261 2.050278 -0.069666 8 8 0 3.161552 1.570183 -0.590471 9 8 0 2.608021 -1.044911 1.957305 10 8 0 3.402595 -1.021005 -1.533695 11 8 0 0.684427 -0.099802 -0.780296 12 8 0 -0.959105 -2.526389 -0.187735 13 15 0 -2.204603 -1.548365 0.036339 14 8 0 -2.518073 -0.791856 -1.316664 15 8 0 -2.058131 -0.670748 1.243416 16 8 0 -3.356831 -2.663422 0.118801 17 15 0 -1.143492 2.290001 -0.031287 18 8 0 -1.198005 3.888785 0.010018 19 8 0 -1.615156 1.861454 1.415566 20 8 0 -1.896759 1.698050 -1.180777 21 1 0 0.533984 0.447601 1.218269 22 1 0 2.675142 1.565549 1.363908 23 1 0 4.193551 -0.395697 0.748355 24 1 0 3.003920 -2.463758 -0.079655 25 1 0 0.990671 -1.892012 -1.611133 26 1 0 0.804260 -3.240395 0.511549 27 1 0 0.248777 -1.777221 1.340056 28 1 0 3.175094 0.931358 -1.327227 29 1 0 2.902938 -0.490728 2.696436 30 1 0 3.060529 -1.504245 -2.302399 31 1 0 -2.228729 0.175657 -1.307168 32 1 0 -4.237867 -2.255474 0.091251 33 1 0 -1.541801 4.232807 -0.830512 34 1 0 -1.931704 0.903781 1.421510 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3591746 0.2791206 0.1884433 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2359.7325638406 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.60737157 A.U. after 11 cycles Convg = 0.4753D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.021456301 RMS 0.003918118 Step number 42 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 1.36D-01 DXMaxT set to 4.07D-01 Eigenvalues --- 0.00033 0.00573 0.00681 0.00770 0.00943 Eigenvalues --- 0.01077 0.01201 0.01314 0.01514 0.02962 Eigenvalues --- 0.03284 0.03769 0.04072 0.04417 0.04700 Eigenvalues --- 0.04825 0.04956 0.05108 0.05417 0.05562 Eigenvalues --- 0.05795 0.06080 0.06324 0.06581 0.06777 Eigenvalues --- 0.07087 0.07307 0.07340 0.07639 0.09106 Eigenvalues --- 0.10194 0.10943 0.11823 0.11944 0.13379 Eigenvalues --- 0.13922 0.14462 0.14679 0.15247 0.15695 Eigenvalues --- 0.15997 0.16036 0.16072 0.16079 0.16395 Eigenvalues --- 0.16429 0.17185 0.17285 0.17929 0.18269 Eigenvalues --- 0.19763 0.20257 0.20773 0.21785 0.23030 Eigenvalues --- 0.24509 0.25349 0.25897 0.26221 0.27069 Eigenvalues --- 0.27671 0.28403 0.29517 0.34112 0.34308 Eigenvalues --- 0.34338 0.34383 0.34409 0.34413 0.34845 Eigenvalues --- 0.36464 0.38436 0.41387 0.41753 0.42449 Eigenvalues --- 0.45166 0.51374 0.51475 0.51646 0.55935 Eigenvalues --- 0.58003 0.65128 0.72204 0.77126 0.78228 Eigenvalues --- 0.81243 0.82526 0.89116 0.99131 0.99495 Eigenvalues --- 1.01519 1.02166 1.02741 1.07868 1.67290 Eigenvalues --- 8.166541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.963 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 6.78083 -5.78083 Cosine: 0.963 > 0.500 Length: 1.346 GDIIS step was calculated using 2 of the last 16 vectors. Maximum step size ( 0.407) exceeded in Quadratic search. -- Step size scaled by 0.326 Iteration 1 RMS(Cart)= 0.05761181 RMS(Int)= 0.00320642 Iteration 2 RMS(Cart)= 0.00502825 RMS(Int)= 0.00001753 Iteration 3 RMS(Cart)= 0.00002215 RMS(Int)= 0.00000724 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000724 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89938 -0.00114 -0.00025 0.00020 -0.00004 2.89933 R2 2.66575 0.00463 0.00151 -0.00105 0.00045 2.66621 R3 2.69563 0.00821 0.00004 0.00052 0.00056 2.69619 R4 2.07226 -0.00005 -0.00013 0.00006 -0.00007 2.07219 R5 2.92593 -0.00221 -0.00005 -0.00022 -0.00027 2.92566 R6 2.65685 -0.00006 0.00001 0.00019 0.00020 2.65705 R7 2.07454 0.00002 -0.00026 0.00011 -0.00015 2.07439 R8 2.90388 -0.00251 0.00003 -0.00044 -0.00041 2.90347 R9 2.69429 -0.00005 -0.00002 -0.00001 -0.00003 2.69426 R10 2.07509 0.00000 -0.00009 0.00001 -0.00008 2.07501 R11 2.91361 0.00134 -0.00003 0.00027 0.00024 2.91385 R12 2.70655 -0.00004 -0.00037 -0.00003 -0.00040 2.70615 R13 2.07732 -0.00005 0.00006 -0.00013 -0.00007 2.07724 R14 2.89895 0.00347 -0.00010 -0.00027 -0.00037 2.89859 R15 2.70233 0.00814 0.00105 0.00074 0.00180 2.70413 R16 2.07517 -0.00000 -0.00021 0.00000 -0.00020 2.07496 R17 2.72054 0.00368 -0.00098 0.00013 -0.00084 2.71970 R18 2.06576 -0.00004 -0.00016 -0.00026 -0.00042 2.06534 R19 2.06041 -0.00023 0.00017 0.00003 0.00020 2.06062 R20 3.06705 -0.00214 0.00064 -0.00133 -0.00069 3.06636 R21 1.84293 0.00001 -0.00005 0.00015 0.00010 1.84303 R22 1.83256 0.00004 -0.00006 0.00001 -0.00005 1.83251 R23 1.83356 0.00001 0.00004 -0.00003 0.00001 1.83357 R24 3.02238 -0.00099 -0.00196 0.00071 -0.00125 3.02113 R25 2.98863 -0.00281 0.00223 -0.00014 0.00210 2.99073 R26 2.83377 -0.00010 -0.00067 -0.00036 -0.00103 2.83274 R27 3.03404 0.00057 0.00030 -0.00088 -0.00059 3.03346 R28 1.90843 0.00257 0.00217 0.00015 0.00231 1.91074 R29 1.83547 -0.00004 0.00020 -0.00031 -0.00011 1.83537 R30 3.02403 -0.00035 0.00128 -0.00079 0.00050 3.02452 R31 2.98762 -0.00154 0.00064 -0.00076 -0.00013 2.98750 R32 2.82774 -0.00127 0.00085 0.00018 0.00103 2.82877 R33 1.83512 -0.00009 0.00024 -0.00027 -0.00004 1.83508 R34 1.90607 0.00061 0.00238 -0.00025 0.00213 1.90820 A1 1.90301 -0.01362 -0.00058 -0.00110 -0.00168 1.90133 A2 1.94737 -0.00040 0.00072 0.00123 0.00194 1.94931 A3 1.91453 0.00057 0.00043 0.00039 0.00082 1.91535 A4 1.86133 0.00988 0.00093 -0.00088 0.00005 1.86138 A5 1.91369 0.00408 -0.00144 0.00072 -0.00072 1.91297 A6 1.92300 -0.00039 -0.00010 -0.00039 -0.00049 1.92251 A7 1.88977 0.00259 0.00047 0.00040 0.00086 1.89063 A8 1.98295 -0.00121 0.00132 -0.00060 0.00072 1.98367 A9 1.87686 -0.00059 -0.00003 -0.00128 -0.00131 1.87555 A10 1.94671 -0.00051 -0.00140 0.00095 -0.00045 1.94627 A11 1.90719 -0.00085 0.00086 -0.00020 0.00066 1.90785 A12 1.85798 0.00048 -0.00117 0.00064 -0.00054 1.85744 A13 1.93150 -0.00089 -0.00052 -0.00019 -0.00072 1.93078 A14 1.95894 0.00149 0.00024 0.00006 0.00030 1.95924 A15 1.88871 -0.00082 -0.00061 0.00049 -0.00012 1.88859 A16 1.84495 -0.00005 -0.00014 -0.00056 -0.00069 1.84426 A17 1.88907 0.00042 0.00058 0.00044 0.00102 1.89010 A18 1.94974 -0.00017 0.00048 -0.00025 0.00022 1.94996 A19 1.95901 0.00398 -0.00043 0.00001 -0.00043 1.95858 A20 1.84091 -0.00205 0.00104 -0.00001 0.00103 1.84194 A21 1.89495 -0.00049 -0.00006 0.00011 0.00005 1.89501 A22 1.92944 0.00011 -0.00081 0.00107 0.00026 1.92970 A23 1.91239 -0.00215 0.00014 -0.00079 -0.00065 1.91173 A24 1.92596 0.00065 0.00016 -0.00037 -0.00021 1.92575 A25 2.00113 -0.00654 0.00139 -0.00035 0.00103 2.00216 A26 1.94026 -0.00393 -0.00186 0.00078 -0.00109 1.93917 A27 1.88336 0.00032 0.00044 -0.00046 -0.00002 1.88335 A28 1.96926 0.01107 -0.00041 0.00008 -0.00033 1.96893 A29 1.84419 -0.00089 -0.00006 -0.00029 -0.00035 1.84384 A30 1.81038 0.00036 0.00061 0.00020 0.00081 1.81118 A31 1.91431 0.01306 0.00187 0.00388 0.00575 1.92006 A32 1.91717 -0.00396 0.00020 0.00006 0.00026 1.91743 A33 1.96857 -0.00199 0.00091 0.00017 0.00108 1.96965 A34 1.84117 -0.00922 -0.00167 -0.00288 -0.00455 1.83662 A35 1.92640 0.00010 -0.00093 -0.00114 -0.00209 1.92431 A36 1.89177 0.00131 -0.00058 -0.00035 -0.00093 1.89084 A37 2.09499 0.02071 -0.00150 0.00195 0.00044 2.09543 A38 1.86050 0.00033 -0.00124 0.00154 0.00030 1.86080 A39 1.89080 -0.00008 0.00025 -0.00033 -0.00008 1.89072 A40 1.89603 0.00003 -0.00015 0.00029 0.00013 1.89616 A41 2.01777 -0.00090 -0.00086 0.00080 -0.00007 2.01770 A42 2.13763 0.02146 0.00601 -0.00145 0.00456 2.14220 A43 1.90393 0.00056 0.00407 0.00807 0.01213 1.91606 A44 1.97642 0.00058 -0.00329 -0.00186 -0.00514 1.97128 A45 1.71264 -0.00195 -0.00439 -0.00624 -0.01061 1.70204 A46 2.01314 0.00299 -0.00062 -0.00118 -0.00180 2.01134 A47 1.80689 -0.00213 -0.00195 -0.00146 -0.00338 1.80351 A48 2.02107 -0.00095 0.00596 0.00245 0.00840 2.02947 A49 1.97516 0.00370 -0.00030 0.00572 0.00542 1.98058 A50 1.93673 0.00021 -0.00051 0.00066 0.00015 1.93687 A51 1.75367 -0.00019 -0.00256 0.00007 -0.00249 1.75119 A52 1.85103 0.00003 -0.00232 0.00022 -0.00209 1.84894 A53 2.00549 0.00046 0.00327 -0.00000 0.00327 2.00876 A54 1.81011 -0.00091 0.00479 0.00242 0.00721 1.81732 A55 1.98003 -0.00262 -0.00220 -0.00172 -0.00392 1.97611 A56 2.03264 0.00278 -0.00107 -0.00062 -0.00168 2.03096 A57 1.92160 0.00013 -0.00085 -0.00126 -0.00212 1.91948 A58 1.93519 0.00129 -0.00077 -0.00031 -0.00107 1.93412 D1 -3.05419 -0.00243 0.00072 0.00291 0.00363 -3.05056 D2 -0.88132 -0.00199 0.00018 0.00403 0.00421 -0.87712 D3 1.17013 -0.00249 -0.00053 0.00363 0.00310 1.17323 D4 -1.00281 0.00095 0.00192 0.00187 0.00379 -0.99902 D5 1.17006 0.00140 0.00138 0.00299 0.00437 1.17442 D6 -3.06167 0.00090 0.00067 0.00259 0.00326 -3.05841 D7 1.13316 0.00058 0.00258 0.00246 0.00505 1.13820 D8 -2.97716 0.00103 0.00204 0.00358 0.00562 -2.97154 D9 -0.92571 0.00053 0.00133 0.00318 0.00452 -0.92119 D10 -2.91259 0.00444 -0.00218 -0.00712 -0.00931 -2.92190 D11 1.26557 0.00673 -0.00325 -0.00747 -0.01072 1.25485 D12 -0.81623 -0.00073 -0.00289 -0.00688 -0.00977 -0.82600 D13 1.04205 -0.00199 0.00036 -0.00439 -0.00402 1.03803 D14 3.11840 -0.01262 0.00063 -0.00557 -0.00494 3.11346 D15 -1.08904 -0.00217 -0.00061 -0.00544 -0.00605 -1.09509 D16 0.94106 0.00002 -0.00107 0.00068 -0.00039 0.94067 D17 -1.11545 -0.00029 -0.00071 0.00147 0.00076 -1.11468 D18 3.00822 -0.00049 -0.00104 0.00141 0.00036 3.00858 D19 -1.25323 0.00004 -0.00213 0.00050 -0.00163 -1.25486 D20 2.97344 -0.00026 -0.00176 0.00129 -0.00047 2.97297 D21 0.81392 -0.00047 -0.00210 0.00122 -0.00087 0.81305 D22 2.98047 0.00029 -0.00038 -0.00073 -0.00111 2.97935 D23 0.92395 -0.00002 -0.00002 0.00006 0.00004 0.92400 D24 -1.23557 -0.00022 -0.00035 -0.00001 -0.00036 -1.23593 D25 -1.27491 -0.00133 0.01260 -0.00881 0.00380 -1.27111 D26 0.86692 0.00079 0.01313 -0.00799 0.00513 0.87205 D27 2.94591 -0.00023 0.01266 -0.00731 0.00535 2.95125 D28 -0.89115 -0.00225 -0.00279 -0.00139 -0.00418 -0.89533 D29 1.21103 -0.00119 -0.00336 -0.00009 -0.00345 1.20758 D30 -3.00788 -0.00176 -0.00264 -0.00048 -0.00312 -3.01100 D31 1.23386 -0.00097 -0.00288 -0.00177 -0.00465 1.22921 D32 -2.94714 0.00008 -0.00345 -0.00047 -0.00392 -2.95106 D33 -0.88287 -0.00049 -0.00273 -0.00086 -0.00359 -0.88646 D34 -2.95808 -0.00098 -0.00210 -0.00214 -0.00424 -2.96232 D35 -0.85590 0.00007 -0.00267 -0.00084 -0.00351 -0.85941 D36 1.20837 -0.00050 -0.00195 -0.00123 -0.00318 1.20519 D37 -1.10650 -0.00003 -0.00534 -0.00091 -0.00625 -1.11276 D38 3.06945 0.00024 -0.00475 -0.00035 -0.00510 3.06435 D39 1.01854 -0.00014 -0.00562 -0.00041 -0.00603 1.01251 D40 -1.39903 -0.00443 0.00609 -0.00094 0.00516 -1.39388 D41 0.86052 0.00182 0.00503 -0.00043 0.00460 0.86512 D42 2.83473 0.00040 0.00503 -0.00004 0.00499 2.83972 D43 2.83402 -0.00446 0.00560 -0.00163 0.00397 2.83799 D44 -1.18962 0.00180 0.00453 -0.00112 0.00341 -1.18620 D45 0.78460 0.00037 0.00453 -0.00073 0.00380 0.78840 D46 0.70767 -0.00392 0.00583 -0.00134 0.00450 0.71216 D47 2.96722 0.00233 0.00477 -0.00083 0.00394 2.97116 D48 -1.34175 0.00091 0.00477 -0.00044 0.00433 -1.33742 D49 -2.96721 -0.00181 -0.00213 -0.00109 -0.00322 -2.97043 D50 -0.84574 0.00179 -0.00247 -0.00049 -0.00297 -0.84871 D51 1.27260 -0.00041 -0.00273 -0.00103 -0.00376 1.26884 D52 -2.82714 0.00950 0.01514 0.01606 0.03120 -2.79594 D53 -0.81109 0.00359 0.01431 0.01483 0.02914 -0.78195 D54 1.30126 0.00112 0.01432 0.01454 0.02886 1.33012 D55 1.21094 0.01080 0.01693 0.01519 0.03212 1.24306 D56 -3.05620 0.00489 0.01609 0.01397 0.03006 -3.02614 D57 -0.94385 0.00242 0.01610 0.01368 0.02978 -0.91406 D58 -0.75555 0.00557 0.01644 0.01509 0.03153 -0.72402 D59 1.26050 -0.00034 0.01561 0.01386 0.02947 1.28996 D60 -2.91034 -0.00281 0.01562 0.01357 0.02919 -2.88115 D61 -0.94633 0.00185 -0.00351 0.00357 0.00007 -0.94627 D62 1.32996 -0.00110 -0.00359 0.00383 0.00025 1.33021 D63 -2.96611 0.00307 -0.00350 0.00364 0.00014 -2.96596 D64 -1.57275 -0.00356 0.03160 0.03932 0.07092 -1.50184 D65 2.64662 -0.00041 0.03134 0.03889 0.07024 2.71686 D66 0.60662 0.00313 0.03343 0.04147 0.07488 0.68150 D67 2.80947 0.00087 -0.00757 -0.00360 -0.01117 2.79830 D68 0.92972 0.00192 -0.01116 -0.00629 -0.01746 0.91226 D69 -1.34193 -0.00220 -0.01028 -0.00564 -0.01592 -1.35785 D70 1.88293 0.00593 -0.05151 -0.04706 -0.09855 1.78438 D71 -0.38439 0.00093 -0.05146 -0.05081 -0.10224 -0.48663 D72 -2.52535 0.00296 -0.05437 -0.04911 -0.10353 -2.62888 D73 -1.84515 -0.00212 -0.03923 -0.03560 -0.07485 -1.92000 D74 0.40193 0.00164 -0.04067 -0.03200 -0.07266 0.32927 D75 2.62784 0.00074 -0.03491 -0.03076 -0.06565 2.56219 D76 -2.95668 0.00041 0.11003 0.04370 0.15369 -2.80299 D77 -1.00245 -0.00015 0.11245 0.04989 0.16235 -0.84010 D78 1.21849 0.00140 0.11410 0.04885 0.16297 1.38146 D79 1.92398 -0.00005 0.04675 0.02561 0.07237 1.99635 D80 -2.44718 -0.00034 0.04481 0.02655 0.07136 -2.37582 D81 -0.22564 0.00083 0.04557 0.02643 0.07200 -0.15364 D82 -1.65066 -0.00010 -0.02718 0.00238 -0.02481 -1.67547 D83 2.79351 0.00043 -0.02537 0.00134 -0.02403 2.76948 D84 0.60526 0.00272 -0.02559 0.00208 -0.02351 0.58176 Item Value Threshold Converged? Maximum Force 0.021456 0.002500 NO RMS Force 0.003918 0.001667 NO Maximum Displacement 0.465968 0.010000 NO RMS Displacement 0.058295 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534262 0.000000 3 C 2.498902 1.548194 0.000000 4 C 2.887047 2.536420 1.536451 0.000000 5 C 2.418263 2.941466 2.555385 1.541942 0.000000 6 C 3.125554 3.860757 3.302744 2.590000 1.533866 7 O 1.410895 2.397851 3.740646 4.158603 3.602692 8 O 2.462137 1.406051 2.443444 3.065320 3.610600 9 O 2.962647 2.470157 1.425741 2.361488 2.980290 10 O 3.517492 2.942887 2.364319 1.432034 2.445300 11 O 1.426760 2.451011 2.881418 2.452416 1.430963 12 O 3.912528 4.965463 4.647287 3.806517 2.436165 13 P 3.992200 5.362553 5.468272 4.893061 3.408812 14 O 4.141732 5.560360 5.929132 5.237718 3.711796 15 O 3.573136 4.970182 5.256043 5.111773 3.817495 16 O 5.584292 6.915082 6.869404 6.170452 4.717600 17 P 2.630041 3.932408 5.124015 5.363276 4.424557 18 O 3.799684 4.761367 6.163713 6.611268 5.862148 19 O 3.027653 4.330332 5.298748 5.700758 4.751017 20 O 3.378715 4.778411 5.788571 5.629703 4.433855 21 H 1.096554 2.166321 2.769886 3.285599 2.716417 22 H 2.137675 1.097717 2.173927 3.477880 3.904215 23 H 3.443132 2.159864 1.098046 2.150709 3.482164 24 H 3.845742 3.477575 2.155234 1.099228 2.172410 25 H 3.290324 3.832811 3.465114 2.150451 1.098022 26 H 4.035288 4.490966 3.576962 2.734456 2.164792 27 H 2.870485 3.635302 3.201366 3.011863 2.200204 28 H 2.713947 1.926772 2.508148 2.614769 3.185523 29 H 3.335511 2.665118 1.960287 3.217939 3.864514 30 H 4.028861 3.740103 3.218261 1.969896 2.527974 31 H 3.645975 5.106484 5.726564 5.222500 3.783280 32 H 6.085420 7.499831 7.605751 6.945810 5.448903 33 H 4.441308 5.419958 6.824692 7.129916 6.314193 34 H 3.151727 4.562357 5.279192 5.487637 4.378173 6 7 8 9 10 6 C 0.000000 7 O 4.337022 0.000000 8 O 4.852912 2.788677 0.000000 9 O 3.015403 4.279141 3.692590 0.000000 10 O 3.810603 4.489742 2.765919 3.580616 0.000000 11 O 2.470284 2.275911 2.998687 3.475104 2.965054 12 O 1.439202 4.832301 5.845875 4.418142 4.805022 13 P 2.667557 4.498589 6.234225 5.241575 5.805310 14 O 3.596006 4.283546 6.113998 6.059848 5.797967 15 O 3.031024 3.972786 6.017383 4.829817 6.154358 16 O 3.748196 6.086493 7.798645 6.510887 7.099138 17 P 4.807574 1.622648 4.395914 5.405297 5.809380 18 O 6.350390 2.475180 4.968306 6.525891 6.893442 19 O 4.657618 2.557537 5.186092 5.154606 6.473917 20 O 4.833455 2.633247 5.088591 6.157093 5.958566 21 H 2.847536 2.057006 3.382187 2.664638 4.238313 22 H 4.586644 2.680474 2.013641 2.678664 3.950502 23 H 4.293319 4.535290 2.591685 2.096993 2.498205 24 H 2.708516 5.180440 4.067846 2.514400 2.086432 25 H 2.113467 4.267441 4.218475 4.003962 2.567255 26 H 1.092932 5.327920 5.457660 3.151907 3.980236 27 H 1.090431 4.074181 4.841464 2.560509 4.343518 28 H 4.594622 3.187278 0.975291 3.876535 1.975371 29 H 3.880998 4.486301 3.889742 0.969721 4.292701 30 H 3.886757 4.931559 3.521035 4.307788 0.970284 31 H 3.920958 3.505602 5.574927 5.966961 5.690655 32 H 4.604901 6.389798 8.327075 7.297235 7.801941 33 H 6.883864 3.086681 5.450747 7.291041 7.280080 34 H 4.026205 3.053326 5.528871 4.999404 6.386006 11 12 13 14 15 11 O 0.000000 12 O 3.013725 0.000000 13 P 3.306317 1.598715 0.000000 14 O 3.232465 2.602541 1.582625 0.000000 15 O 3.457546 2.582943 1.499022 2.602897 0.000000 16 O 4.839132 2.409220 1.605236 2.500653 2.637167 17 P 3.094798 4.867495 4.010868 3.639857 3.365765 18 O 4.479053 6.467899 5.560596 5.080320 4.817134 19 O 3.708916 4.727139 3.757965 3.964740 2.597142 20 O 3.178337 4.512426 3.503739 2.605478 3.381011 21 H 2.077510 3.644783 3.637962 4.164871 2.908522 22 H 3.367105 5.708369 5.970731 6.272926 5.322109 23 H 3.840893 5.656669 6.548286 6.961658 6.351009 24 H 3.385377 3.953584 5.274886 5.810565 5.574003 25 H 2.000364 2.489617 3.542443 3.553412 4.325190 26 H 3.397289 2.022931 3.495353 4.489358 3.941136 27 H 2.727984 2.084935 2.812030 3.946302 2.603999 28 H 2.754663 5.526313 6.056247 5.841796 6.077193 29 H 4.144349 5.237357 5.906023 6.742034 5.285589 30 H 3.151415 4.651222 5.702658 5.560336 6.280744 31 H 2.930807 3.234399 2.191385 1.011121 2.684721 32 H 5.376136 3.274258 2.153189 2.588899 3.002790 33 H 4.898462 6.868736 5.895702 5.168761 5.333387 34 H 3.543848 3.921594 2.863672 3.322679 1.608639 16 17 18 19 20 16 O 0.000000 17 P 5.452140 0.000000 18 O 6.928908 1.600508 0.000000 19 O 5.066550 1.580914 2.509154 0.000000 20 O 4.783849 1.496920 2.586851 2.615711 0.000000 21 H 5.164879 2.790908 4.030727 2.569322 3.658079 22 H 7.518152 4.131980 4.708511 4.308388 5.240669 23 H 7.929354 6.025591 6.920761 6.265600 6.729713 24 H 6.359375 6.308756 7.614459 6.488535 6.535579 25 H 4.659583 4.949063 6.391142 5.450537 4.636098 26 H 4.255056 5.889400 7.417630 5.689194 5.910812 27 H 3.963821 4.499207 5.978253 4.049804 4.809754 28 H 7.563977 4.699108 5.437430 5.586025 5.120265 29 H 7.193041 5.629590 6.576004 5.264344 6.571543 30 H 6.879073 6.089794 7.243280 6.832046 5.998990 31 H 3.357574 2.728753 4.108345 3.302950 1.596998 32 H 0.971234 5.530761 6.897322 5.172950 4.727210 33 H 7.189746 2.136978 0.971082 3.251785 2.570440 34 H 4.104301 2.157217 3.385250 1.009777 2.712565 21 22 23 24 25 21 H 0.000000 22 H 2.417687 0.000000 23 H 3.787944 2.555961 0.000000 24 H 4.039484 4.292775 2.524789 0.000000 25 H 3.701973 4.863297 4.251935 2.591096 0.000000 26 H 3.753685 5.202935 4.407180 2.396731 2.533327 27 H 2.239445 4.129815 4.235950 3.198500 3.042851 28 H 3.700693 2.809956 2.668297 3.621488 3.588442 29 H 2.953312 2.465105 2.336763 3.406209 4.914255 30 H 4.754508 4.797264 3.440643 2.419988 2.219597 31 H 3.780223 5.754445 6.741373 5.952047 3.772690 32 H 5.696852 8.072799 8.680219 7.216872 5.358342 33 H 4.788402 5.477206 7.569343 8.156800 6.702954 34 H 2.538024 4.687678 6.320149 6.165789 5.026771 26 27 28 29 30 26 H 0.000000 27 H 1.770147 0.000000 28 H 5.133554 4.801990 0.000000 29 H 4.053761 3.259035 4.279103 0.000000 30 H 4.009468 4.618959 2.627642 5.102793 0.000000 31 H 4.926263 4.123820 5.397890 6.561541 5.555349 32 H 5.188194 4.770085 8.117032 7.940016 7.563801 33 H 7.963207 6.627924 5.817361 7.407636 7.534177 34 H 5.037305 3.438891 5.800203 5.236187 6.660350 31 32 33 34 31 H 0.000000 32 H 3.371702 0.000000 33 H 4.164900 7.064573 0.000000 34 H 2.873811 4.252741 4.012918 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.008608 0.795793 0.288678 2 6 0 2.529759 0.917616 0.447472 3 6 0 3.105199 -0.493445 0.720749 4 6 0 2.658320 -1.480484 -0.368625 5 6 0 1.132405 -1.454251 -0.588804 6 6 0 0.321878 -2.249509 0.442388 7 8 0 0.484512 2.052922 -0.079529 8 8 0 3.164101 1.529901 -0.647835 9 8 0 2.635230 -1.039283 1.951167 10 8 0 3.345202 -1.075633 -1.558168 11 8 0 0.658435 -0.114087 -0.753023 12 8 0 -0.983416 -2.551022 -0.083539 13 15 0 -2.217663 -1.541851 0.035192 14 8 0 -2.442656 -0.805797 -1.347669 15 8 0 -2.123961 -0.642046 1.230449 16 8 0 -3.386427 -2.641837 0.063543 17 15 0 -1.115966 2.314297 -0.023486 18 8 0 -1.144605 3.914173 0.011227 19 8 0 -1.574738 1.888638 1.428282 20 8 0 -1.894177 1.734613 -1.163277 21 1 0 0.561763 0.474349 1.237064 22 1 0 2.719749 1.561591 1.315910 23 1 0 4.201019 -0.427499 0.697608 24 1 0 2.969721 -2.492477 -0.073322 25 1 0 0.922944 -1.926199 -1.557846 26 1 0 0.792748 -3.220396 0.616056 27 1 0 0.233531 -1.734933 1.399699 28 1 0 3.150043 0.881649 -1.376371 29 1 0 2.957720 -0.480905 2.675440 30 1 0 2.980374 -1.568662 -2.310016 31 1 0 -2.201260 0.175835 -1.325489 32 1 0 -4.242304 -2.245775 -0.168632 33 1 0 -1.553275 4.256384 -0.800488 34 1 0 -1.925343 0.941684 1.430620 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3562489 0.2801539 0.1882165 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2358.2961664482 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.60775315 A.U. after 12 cycles Convg = 0.4981D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006638450 RMS 0.001309580 Step number 43 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.17D-01 RLast= 4.07D-01 DXMaxT set to 5.76D-01 Eigenvalues --- 0.00091 0.00529 0.00626 0.00792 0.00936 Eigenvalues --- 0.01088 0.01200 0.01311 0.01510 0.02895 Eigenvalues --- 0.03055 0.03726 0.04070 0.04382 0.04747 Eigenvalues --- 0.04822 0.04963 0.05110 0.05412 0.05562 Eigenvalues --- 0.05789 0.06045 0.06353 0.06580 0.06755 Eigenvalues --- 0.07085 0.07317 0.07334 0.07641 0.09104 Eigenvalues --- 0.10228 0.10974 0.11836 0.11977 0.13371 Eigenvalues --- 0.13917 0.14459 0.14663 0.15240 0.15657 Eigenvalues --- 0.15969 0.16029 0.16075 0.16082 0.16402 Eigenvalues --- 0.16427 0.17196 0.17321 0.17934 0.18229 Eigenvalues --- 0.19825 0.20179 0.20760 0.21771 0.23083 Eigenvalues --- 0.24507 0.25594 0.25941 0.26480 0.27107 Eigenvalues --- 0.27713 0.28396 0.29896 0.34109 0.34308 Eigenvalues --- 0.34338 0.34381 0.34409 0.34413 0.34842 Eigenvalues --- 0.36460 0.38610 0.41383 0.41757 0.42474 Eigenvalues --- 0.44275 0.51388 0.51475 0.51640 0.55967 Eigenvalues --- 0.57899 0.65147 0.72042 0.77126 0.78221 Eigenvalues --- 0.81281 0.82535 0.89317 0.99200 0.99547 Eigenvalues --- 1.01511 1.02455 1.03354 1.08386 1.74577 Eigenvalues --- 9.281821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.54839 -3.78754 2.40075 -1.00205 0.91826 DIIS coeff's: -0.69687 0.22996 -0.04379 0.38717 -0.02253 DIIS coeff's: 0.06823 Cosine: 0.572 > 0.000 Length: 2.564 GDIIS step was calculated using 11 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.04209955 RMS(Int)= 0.00125058 Iteration 2 RMS(Cart)= 0.00271624 RMS(Int)= 0.00002673 Iteration 3 RMS(Cart)= 0.00000540 RMS(Int)= 0.00002660 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002660 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89933 -0.00032 -0.00069 0.00013 -0.00058 2.89875 R2 2.66621 0.00152 0.00328 -0.00071 0.00257 2.66878 R3 2.69619 0.00279 -0.00322 0.00063 -0.00258 2.69361 R4 2.07219 -0.00001 -0.00019 0.00006 -0.00013 2.07206 R5 2.92566 -0.00058 0.00021 0.00017 0.00036 2.92602 R6 2.65705 -0.00017 0.00002 -0.00055 -0.00053 2.65653 R7 2.07439 0.00007 -0.00005 0.00013 0.00008 2.07446 R8 2.90347 -0.00079 0.00012 0.00033 0.00045 2.90392 R9 2.69426 -0.00001 0.00016 0.00013 0.00029 2.69455 R10 2.07501 0.00001 -0.00003 -0.00001 -0.00003 2.07498 R11 2.91385 0.00041 0.00012 0.00031 0.00045 2.91430 R12 2.70615 -0.00004 -0.00051 0.00024 -0.00027 2.70588 R13 2.07724 -0.00002 0.00015 -0.00003 0.00012 2.07736 R14 2.89859 0.00141 -0.00041 0.00012 -0.00029 2.89830 R15 2.70413 0.00298 -0.00001 -0.00041 -0.00040 2.70373 R16 2.07496 -0.00000 -0.00012 0.00006 -0.00006 2.07490 R17 2.71970 0.00170 0.00245 0.00067 0.00312 2.72282 R18 2.06534 -0.00002 0.00049 -0.00021 0.00027 2.06562 R19 2.06062 -0.00009 -0.00050 0.00029 -0.00021 2.06041 R20 3.06636 -0.00150 0.00060 -0.00070 -0.00010 3.06626 R21 1.84303 -0.00004 0.00003 -0.00012 -0.00009 1.84295 R22 1.83251 0.00004 0.00008 0.00004 0.00012 1.83263 R23 1.83357 0.00000 0.00001 -0.00008 -0.00007 1.83351 R24 3.02113 0.00133 0.00449 0.00069 0.00519 3.02632 R25 2.99073 -0.00153 -0.00141 -0.00013 -0.00153 2.98919 R26 2.83274 -0.00008 0.00129 -0.00031 0.00098 2.83372 R27 3.03346 0.00061 0.00404 0.00008 0.00412 3.03758 R28 1.91074 0.00072 0.00410 -0.00098 0.00312 1.91386 R29 1.83537 -0.00013 0.00031 -0.00009 0.00022 1.83559 R30 3.02452 -0.00041 0.00145 -0.00014 0.00131 3.02584 R31 2.98750 -0.00040 0.00211 0.00011 0.00222 2.98972 R32 2.82877 -0.00079 0.00027 -0.00021 0.00006 2.82883 R33 1.83508 -0.00013 0.00019 -0.00006 0.00014 1.83522 R34 1.90820 -0.00070 -0.00002 -0.00077 -0.00080 1.90740 A1 1.90133 -0.00468 -0.00101 0.00109 0.00007 1.90140 A2 1.94931 -0.00003 0.00136 -0.00007 0.00133 1.95064 A3 1.91535 0.00012 -0.00071 -0.00054 -0.00125 1.91410 A4 1.86138 0.00350 0.00039 -0.00092 -0.00055 1.86083 A5 1.91297 0.00136 0.00007 0.00007 0.00015 1.91312 A6 1.92251 -0.00023 -0.00011 0.00037 0.00027 1.92278 A7 1.89063 0.00075 -0.00124 -0.00083 -0.00205 1.88858 A8 1.98367 -0.00052 0.00083 -0.00039 0.00043 1.98410 A9 1.87555 -0.00016 -0.00117 0.00025 -0.00093 1.87462 A10 1.94627 0.00009 0.00083 0.00095 0.00178 1.94805 A11 1.90785 -0.00032 0.00047 0.00001 0.00048 1.90833 A12 1.85744 0.00012 0.00024 0.00003 0.00026 1.85771 A13 1.93078 -0.00017 -0.00032 0.00042 0.00013 1.93090 A14 1.95924 0.00044 0.00043 -0.00064 -0.00022 1.95902 A15 1.88859 -0.00025 0.00112 0.00016 0.00127 1.88986 A16 1.84426 -0.00008 -0.00042 -0.00016 -0.00058 1.84367 A17 1.89010 0.00011 -0.00012 -0.00007 -0.00020 1.88989 A18 1.94996 -0.00006 -0.00077 0.00031 -0.00045 1.94951 A19 1.95858 0.00129 0.00071 0.00040 0.00118 1.95977 A20 1.84194 -0.00067 0.00004 -0.00076 -0.00074 1.84120 A21 1.89501 -0.00010 -0.00040 0.00038 -0.00004 1.89497 A22 1.92970 0.00008 0.00022 0.00029 0.00050 1.93020 A23 1.91173 -0.00075 -0.00075 -0.00038 -0.00115 1.91058 A24 1.92575 0.00018 0.00020 0.00007 0.00028 1.92604 A25 2.00216 -0.00222 0.00021 0.00056 0.00075 2.00291 A26 1.93917 -0.00126 0.00448 -0.00009 0.00445 1.94362 A27 1.88335 0.00004 -0.00111 -0.00018 -0.00131 1.88204 A28 1.96893 0.00373 -0.00263 -0.00009 -0.00275 1.96618 A29 1.84384 -0.00029 -0.00015 0.00020 0.00007 1.84391 A30 1.81118 0.00013 -0.00123 -0.00049 -0.00173 1.80945 A31 1.92006 0.00468 -0.00804 0.00092 -0.00711 1.91295 A32 1.91743 -0.00116 0.00062 -0.00016 0.00047 1.91791 A33 1.96965 -0.00094 -0.00111 0.00035 -0.00078 1.96887 A34 1.83662 -0.00330 0.00306 -0.00019 0.00288 1.83951 A35 1.92431 0.00001 0.00368 -0.00108 0.00260 1.92692 A36 1.89084 0.00046 0.00219 0.00012 0.00232 1.89316 A37 2.09543 0.00664 0.00047 -0.00008 0.00039 2.09582 A38 1.86080 0.00034 0.00146 -0.00028 0.00118 1.86198 A39 1.89072 -0.00007 -0.00008 -0.00001 -0.00009 1.89063 A40 1.89616 0.00001 0.00018 -0.00016 0.00002 1.89618 A41 2.01770 -0.00040 0.00098 0.00100 0.00210 2.01981 A42 2.14220 0.00545 -0.01007 -0.00013 -0.01020 2.13199 A43 1.91606 -0.00035 -0.00777 -0.00056 -0.00831 1.90775 A44 1.97128 0.00038 0.00364 -0.00170 0.00186 1.97314 A45 1.70204 0.00011 0.01466 0.00285 0.01745 1.71949 A46 2.01134 0.00106 0.00347 0.00163 0.00508 2.01642 A47 1.80351 -0.00079 -0.00078 -0.00147 -0.00228 1.80123 A48 2.02947 -0.00067 -0.01233 -0.00064 -0.01293 2.01654 A49 1.98058 0.00116 0.00038 0.00020 0.00058 1.98116 A50 1.93687 -0.00014 -0.00602 -0.00180 -0.00782 1.92905 A51 1.75119 0.00013 0.00168 -0.00029 0.00134 1.75253 A52 1.84894 -0.00025 0.00325 -0.00007 0.00314 1.85209 A53 2.00876 0.00027 -0.00107 -0.00005 -0.00109 2.00767 A54 1.81732 -0.00006 -0.00497 0.00039 -0.00459 1.81273 A55 1.97611 -0.00114 0.00039 0.00039 0.00078 1.97689 A56 2.03096 0.00094 0.00067 -0.00034 0.00033 2.03129 A57 1.91948 -0.00010 0.00127 -0.00133 -0.00007 1.91942 A58 1.93412 0.00056 -0.00029 0.00159 0.00130 1.93541 D1 -3.05056 -0.00102 -0.00479 -0.00001 -0.00480 -3.05536 D2 -0.87712 -0.00070 -0.00406 0.00032 -0.00374 -0.88086 D3 1.17323 -0.00095 -0.00406 0.00028 -0.00378 1.16945 D4 -0.99902 0.00033 -0.00414 -0.00049 -0.00464 -1.00366 D5 1.17442 0.00066 -0.00341 -0.00016 -0.00358 1.17084 D6 -3.05841 0.00040 -0.00341 -0.00020 -0.00361 -3.06203 D7 1.13820 0.00012 -0.00383 -0.00044 -0.00428 1.13393 D8 -2.97154 0.00044 -0.00310 -0.00011 -0.00321 -2.97475 D9 -0.92119 0.00018 -0.00310 -0.00015 -0.00325 -0.92444 D10 -2.92190 0.00157 0.00236 -0.00414 -0.00176 -2.92366 D11 1.25485 0.00217 0.00108 -0.00413 -0.00307 1.25178 D12 -0.82600 -0.00031 0.00093 -0.00409 -0.00316 -0.82915 D13 1.03803 -0.00064 -0.00414 -0.00005 -0.00417 1.03386 D14 3.11346 -0.00417 -0.00436 0.00068 -0.00368 3.10978 D15 -1.09509 -0.00062 -0.00410 0.00043 -0.00367 -1.09876 D16 0.94067 -0.00006 0.00327 0.00073 0.00401 0.94468 D17 -1.11468 -0.00014 0.00374 0.00106 0.00479 -1.10989 D18 3.00858 -0.00018 0.00362 0.00098 0.00461 3.01319 D19 -1.25486 -0.00001 0.00254 0.00117 0.00371 -1.25115 D20 2.97297 -0.00008 0.00300 0.00151 0.00450 2.97747 D21 0.81305 -0.00012 0.00288 0.00143 0.00431 0.81736 D22 2.97935 -0.00001 0.00145 0.00056 0.00201 2.98137 D23 0.92400 -0.00008 0.00191 0.00089 0.00280 0.92680 D24 -1.23593 -0.00012 0.00179 0.00082 0.00261 -1.23331 D25 -1.27111 -0.00063 -0.00243 -0.00510 -0.00754 -1.27865 D26 0.87205 0.00005 -0.00280 -0.00576 -0.00855 0.86350 D27 2.95125 -0.00022 -0.00162 -0.00520 -0.00681 2.94444 D28 -0.89533 -0.00073 0.00358 0.00024 0.00381 -0.89151 D29 1.20758 -0.00034 0.00428 0.00034 0.00461 1.21220 D30 -3.01100 -0.00054 0.00433 0.00021 0.00453 -3.00647 D31 1.22921 -0.00034 0.00366 -0.00039 0.00326 1.23248 D32 -2.95106 0.00005 0.00436 -0.00030 0.00406 -2.94700 D33 -0.88646 -0.00015 0.00442 -0.00043 0.00398 -0.88248 D34 -2.96232 -0.00040 0.00248 -0.00015 0.00231 -2.96000 D35 -0.85941 -0.00000 0.00318 -0.00006 0.00312 -0.85629 D36 1.20519 -0.00021 0.00323 -0.00019 0.00303 1.20822 D37 -1.11276 0.00005 0.00618 0.00187 0.00806 -1.10470 D38 3.06435 0.00006 0.00660 0.00182 0.00840 3.07275 D39 1.01251 -0.00000 0.00739 0.00184 0.00923 1.02174 D40 -1.39388 -0.00157 -0.01055 -0.00228 -0.01282 -1.40670 D41 0.86512 0.00058 -0.00996 -0.00201 -0.01196 0.85316 D42 2.83972 0.00011 -0.00973 -0.00274 -0.01246 2.82726 D43 2.83799 -0.00160 -0.01120 -0.00177 -0.01297 2.82502 D44 -1.18620 0.00055 -0.01061 -0.00150 -0.01211 -1.19831 D45 0.78840 0.00008 -0.01039 -0.00223 -0.01261 0.77579 D46 0.71216 -0.00137 -0.01110 -0.00180 -0.01289 0.69927 D47 2.97116 0.00078 -0.01051 -0.00152 -0.01203 2.95913 D48 -1.33742 0.00030 -0.01028 -0.00226 -0.01253 -1.34995 D49 -2.97043 -0.00066 -0.02779 -0.00224 -0.03006 -3.00049 D50 -0.84871 0.00053 -0.02678 -0.00206 -0.02881 -0.87752 D51 1.26884 -0.00025 -0.02744 -0.00230 -0.02974 1.23911 D52 -2.79594 0.00330 -0.02048 0.00236 -0.01809 -2.81403 D53 -0.78195 0.00133 -0.02099 0.00256 -0.01840 -0.80035 D54 1.33012 0.00046 -0.01850 0.00284 -0.01563 1.31449 D55 1.24306 0.00366 -0.02462 0.00208 -0.02257 1.22050 D56 -3.02614 0.00169 -0.02512 0.00228 -0.02288 -3.04902 D57 -0.91406 0.00082 -0.02263 0.00255 -0.02011 -0.93417 D58 -0.72402 0.00188 -0.02183 0.00259 -0.01924 -0.74326 D59 1.28996 -0.00009 -0.02234 0.00279 -0.01955 1.27041 D60 -2.88115 -0.00096 -0.01985 0.00306 -0.01678 -2.89793 D61 -0.94627 0.00063 0.01080 0.00173 0.01251 -0.93375 D62 1.33021 -0.00033 0.01277 0.00234 0.01510 1.34531 D63 -2.96596 0.00110 0.01073 0.00225 0.01296 -2.95301 D64 -1.50184 -0.00085 -0.05598 0.00024 -0.05576 -1.55759 D65 2.71686 -0.00000 -0.05439 0.00007 -0.05433 2.66253 D66 0.68150 0.00127 -0.06052 0.00057 -0.05993 0.62157 D67 2.79830 0.00019 0.01034 -0.00122 0.00909 2.80739 D68 0.91226 0.00028 0.01417 -0.00152 0.01266 0.92492 D69 -1.35785 -0.00098 0.01135 -0.00097 0.01038 -1.34748 D70 1.78438 0.00229 0.08867 -0.00182 0.08686 1.87125 D71 -0.48663 0.00083 0.08779 -0.00216 0.08552 -0.40111 D72 -2.62888 0.00139 0.09176 -0.00237 0.08948 -2.53939 D73 -1.92000 -0.00005 0.06109 0.00235 0.06350 -1.85650 D74 0.32927 0.00106 0.06206 0.00087 0.06290 0.39217 D75 2.56219 0.00028 0.04785 -0.00001 0.04780 2.60999 D76 -2.80299 0.00065 -0.09140 0.02494 -0.06632 -2.86930 D77 -0.84010 0.00012 -0.09505 0.02488 -0.07021 -0.91031 D78 1.38146 0.00042 -0.09932 0.02541 -0.07402 1.30744 D79 1.99635 0.00017 -0.04748 0.01053 -0.03700 1.95935 D80 -2.37582 -0.00007 -0.04499 0.01047 -0.03450 -2.41032 D81 -0.15364 0.00033 -0.04752 0.01058 -0.03693 -0.19057 D82 -1.67547 0.00058 0.04489 0.00137 0.04631 -1.62916 D83 2.76948 0.00054 0.04393 0.00157 0.04546 2.81494 D84 0.58176 0.00145 0.04687 0.00098 0.04783 0.62959 Item Value Threshold Converged? Maximum Force 0.006638 0.002500 NO RMS Force 0.001310 0.001667 YES Maximum Displacement 0.321926 0.010000 NO RMS Displacement 0.041675 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533954 0.000000 3 C 2.496953 1.548382 0.000000 4 C 2.887233 2.536882 1.536690 0.000000 5 C 2.418531 2.941367 2.556796 1.542182 0.000000 6 C 3.132123 3.870620 3.312431 2.590698 1.533714 7 O 1.412256 2.398736 3.740877 4.161545 3.603279 8 O 2.461992 1.405773 2.444857 3.065164 3.605768 9 O 2.957405 2.470263 1.425895 2.361280 2.983326 10 O 3.524070 2.945417 2.363738 1.431892 2.445808 11 O 1.425396 2.450745 2.882227 2.456173 1.430752 12 O 3.899031 4.959019 4.650014 3.807183 2.431296 13 P 3.982234 5.355087 5.462237 4.904613 3.428901 14 O 4.180113 5.610733 5.986382 5.317036 3.789155 15 O 3.526766 4.915133 5.194201 5.070563 3.796676 16 O 5.573536 6.906902 6.862255 6.191887 4.749508 17 P 2.631439 3.933416 5.123408 5.365255 4.424971 18 O 3.804373 4.766527 6.167664 6.615461 5.862935 19 O 3.039500 4.339467 5.307626 5.714927 4.769097 20 O 3.373907 4.774620 5.781712 5.624406 4.423885 21 H 1.096486 2.165084 2.764302 3.282921 2.718881 22 H 2.136738 1.097758 2.174476 3.478712 3.905841 23 H 3.442485 2.160968 1.098030 2.150756 3.482970 24 H 3.843181 3.477770 2.155459 1.099292 2.171820 25 H 3.287882 3.827148 3.463902 2.149656 1.097991 26 H 4.049157 4.513059 3.602777 2.742698 2.165110 27 H 2.885029 3.649032 3.204812 3.004876 2.199441 28 H 2.718225 1.927299 2.507467 2.613332 3.180853 29 H 3.324035 2.661537 1.960405 3.218141 3.865033 30 H 4.053931 3.754390 3.219824 1.969757 2.540027 31 H 3.659415 5.125394 5.747220 5.255478 3.813171 32 H 6.064421 7.482213 7.591087 6.978409 5.495316 33 H 4.430535 5.404549 6.809827 7.114874 6.298546 34 H 3.128041 4.533045 5.245996 5.466669 4.369339 6 7 8 9 10 6 C 0.000000 7 O 4.341813 0.000000 8 O 4.856095 2.791217 0.000000 9 O 3.029970 4.274797 3.693834 0.000000 10 O 3.809258 4.501254 2.768526 3.579581 0.000000 11 O 2.467730 2.275440 2.997356 3.472332 2.976805 12 O 1.440853 4.811331 5.830861 4.429053 4.801615 13 P 2.663983 4.487362 6.235082 5.219019 5.832938 14 O 3.626828 4.308982 6.178865 6.091149 5.902957 15 O 3.004590 3.939950 5.973429 4.750816 6.129460 16 O 3.742278 6.075648 7.807301 6.475542 7.145986 17 P 4.809384 1.622597 4.398008 5.399282 5.820895 18 O 6.355777 2.477059 4.973101 6.526389 6.905477 19 O 4.681377 2.561455 5.194386 5.158229 6.494743 20 O 4.817270 2.632317 5.087634 6.143300 5.966024 21 H 2.859291 2.058239 3.381469 2.654390 4.241194 22 H 4.601227 2.678524 2.013628 2.680291 3.951925 23 H 4.301412 4.537572 2.596514 2.096801 2.495952 24 H 2.703961 5.180901 4.069514 2.512266 2.086558 25 H 2.113367 4.264140 4.204624 4.007963 2.561842 26 H 1.093077 5.338467 5.470063 3.190451 3.978896 27 H 1.090321 4.090399 4.850674 2.562964 4.339847 28 H 4.594987 3.196724 0.975245 3.875946 1.977060 29 H 3.894364 4.474340 3.889642 0.969784 4.292397 30 H 3.887957 4.965781 3.535980 4.306986 0.970250 31 H 3.923891 3.513955 5.602777 5.971082 5.743464 32 H 4.597902 6.368842 8.340425 7.237660 7.875412 33 H 6.877296 3.072394 5.429145 7.277930 7.269052 34 H 4.020514 3.035534 5.505664 4.956111 6.376279 11 12 13 14 15 11 O 0.000000 12 O 2.991878 0.000000 13 P 3.316378 1.601460 0.000000 14 O 3.301082 2.596500 1.581813 0.000000 15 O 3.435108 2.587276 1.499539 2.606816 0.000000 16 O 4.859817 2.431293 1.607417 2.499483 2.628832 17 P 3.093184 4.841053 3.992575 3.626220 3.355861 18 O 4.477569 6.442227 5.540963 5.058628 4.808877 19 O 3.721006 4.728678 3.734454 3.930643 2.582649 20 O 3.169233 4.465128 3.491413 2.587527 3.395970 21 H 2.076462 3.640331 3.614708 4.179993 2.846098 22 H 3.366074 5.705964 5.953939 6.307127 5.257870 23 H 3.843330 5.660083 6.544194 7.025654 6.287992 24 H 3.386639 3.958860 5.281286 5.883208 5.525630 25 H 1.998840 2.489648 3.589488 3.658458 4.331643 26 H 3.396718 2.026610 3.486910 4.513091 3.913747 27 H 2.731838 2.088129 2.788587 3.959977 2.556658 28 H 2.759083 5.511836 6.070489 5.927245 6.045970 29 H 4.136650 5.244670 5.870858 6.757808 5.192370 30 H 3.185086 4.656350 5.757492 5.698652 6.285908 31 H 2.959781 3.203870 2.192276 1.012771 2.701723 32 H 5.408987 3.299485 2.149947 2.610191 2.957836 33 H 4.880961 6.833668 5.885177 5.150892 5.344491 34 H 3.532286 3.912239 2.836910 3.292516 1.591343 16 17 18 19 20 16 O 0.000000 17 P 5.430879 0.000000 18 O 6.903154 1.601203 0.000000 19 O 5.021605 1.582090 2.506127 0.000000 20 O 4.781491 1.496952 2.588129 2.617015 0.000000 21 H 5.130754 2.793892 4.038974 2.584630 3.653325 22 H 7.493233 4.131170 4.713508 4.313315 5.236152 23 H 7.925200 6.026825 6.926954 6.273908 6.725906 24 H 6.374412 6.307093 7.616081 6.498452 6.525942 25 H 4.733463 4.947944 6.386751 5.469984 4.625910 26 H 4.240498 5.893663 7.427197 5.717457 5.891814 27 H 3.921146 4.514833 6.000121 4.085135 4.807848 28 H 7.592474 4.708076 5.447505 5.601567 5.126348 29 H 7.139751 5.615174 6.569192 5.256151 6.550987 30 H 6.958603 6.126377 7.279502 6.875697 6.033629 31 H 3.369505 2.714481 4.089715 3.280914 1.578901 32 H 0.971351 5.492038 6.849004 5.075880 4.736015 33 H 7.182942 2.137612 0.971155 3.259560 2.575139 34 H 4.061396 2.158862 3.389894 1.009355 2.727832 21 22 23 24 25 21 H 0.000000 22 H 2.416585 0.000000 23 H 3.782594 2.556539 0.000000 24 H 4.032310 4.293310 2.526045 0.000000 25 H 3.704827 4.859654 4.249385 2.594470 0.000000 26 H 3.773945 5.233015 4.431408 2.400921 2.525642 27 H 2.259333 4.149208 4.236936 3.179336 3.043757 28 H 3.702941 2.809986 2.669055 3.621622 3.574089 29 H 2.935427 2.462266 2.339621 3.406791 4.915537 30 H 4.773690 4.809247 3.434911 2.409031 2.226991 31 H 3.781003 5.763930 6.766527 5.979153 3.816152 32 H 5.635352 8.025057 8.670801 7.242221 5.465305 33 H 4.787611 5.463665 7.554789 8.140775 6.680677 34 H 2.507751 4.652088 6.285996 6.138834 5.029619 26 27 28 29 30 26 H 0.000000 27 H 1.771657 0.000000 28 H 5.138672 4.807503 0.000000 29 H 4.093776 3.262478 4.277579 0.000000 30 H 3.996899 4.619830 2.643285 5.102872 0.000000 31 H 4.924034 4.126121 5.440383 6.554216 5.638989 32 H 5.174865 4.708011 8.162806 7.852122 7.684540 33 H 7.957809 6.641216 5.800877 7.388353 7.549138 34 H 5.033059 3.435408 5.786581 5.179494 6.677259 31 32 33 34 31 H 0.000000 32 H 3.406121 0.000000 33 H 4.149966 7.051156 0.000000 34 H 2.863410 4.162694 4.035243 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.002160 0.796411 0.291044 2 6 0 2.519959 0.932128 0.466778 3 6 0 3.103514 -0.476308 0.737444 4 6 0 2.681051 -1.458715 -0.366103 5 6 0 1.158938 -1.441128 -0.613462 6 6 0 0.336122 -2.262580 0.386773 7 8 0 0.468179 2.053198 -0.069259 8 8 0 3.160053 1.558387 -0.616862 9 8 0 2.619372 -1.036084 1.956228 10 8 0 3.386909 -1.041789 -1.540093 11 8 0 0.670586 -0.104587 -0.762528 12 8 0 -0.964352 -2.538848 -0.168655 13 15 0 -2.206257 -1.548582 0.035601 14 8 0 -2.507146 -0.799599 -1.324776 15 8 0 -2.062734 -0.667513 1.240480 16 8 0 -3.376447 -2.647649 0.116211 17 15 0 -1.135476 2.297175 -0.029408 18 8 0 -1.183913 3.897185 0.009014 19 8 0 -1.609051 1.868765 1.418072 20 8 0 -1.894210 1.710025 -1.178513 21 1 0 0.550250 0.460546 1.231923 22 1 0 2.693354 1.571803 1.341890 23 1 0 4.199023 -0.402163 0.731718 24 1 0 2.992742 -2.470994 -0.071852 25 1 0 0.972501 -1.896574 -1.594989 26 1 0 0.801329 -3.240297 0.536672 27 1 0 0.239252 -1.773806 1.356575 28 1 0 3.167046 0.913649 -1.348550 29 1 0 2.919779 -0.476657 2.689220 30 1 0 3.057388 -1.551036 -2.297370 31 1 0 -2.222533 0.172355 -1.322408 32 1 0 -4.245126 -2.229617 -0.002819 33 1 0 -1.557480 4.237783 -0.820192 34 1 0 -1.909946 0.905353 1.427887 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3582191 0.2791849 0.1882226 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2358.5843906636 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1822.60775065 A.U. after 11 cycles Convg = 0.6710D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.015895141 RMS 0.002772816 Step number 44 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.37D-02 RLast= 2.80D-01 DXMaxT set to 2.88D-01 Eigenvalues --- 0.00090 0.00362 0.00620 0.00803 0.00928 Eigenvalues --- 0.01078 0.01173 0.01227 0.01458 0.01781 Eigenvalues --- 0.03015 0.03705 0.04063 0.04138 0.04621 Eigenvalues --- 0.04782 0.04950 0.05106 0.05388 0.05573 Eigenvalues --- 0.05791 0.06020 0.06154 0.06570 0.06726 Eigenvalues --- 0.07088 0.07280 0.07347 0.07720 0.09123 Eigenvalues --- 0.09989 0.10681 0.11835 0.11922 0.13495 Eigenvalues --- 0.13797 0.14462 0.14663 0.15262 0.15833 Eigenvalues --- 0.15954 0.16032 0.16068 0.16259 0.16377 Eigenvalues --- 0.16473 0.17210 0.17515 0.17971 0.18225 Eigenvalues --- 0.19307 0.20152 0.21757 0.22312 0.23592 Eigenvalues --- 0.25194 0.25582 0.26423 0.27028 0.27341 Eigenvalues --- 0.27619 0.28739 0.29577 0.34117 0.34311 Eigenvalues --- 0.34341 0.34386 0.34411 0.34414 0.34866 Eigenvalues --- 0.37364 0.38346 0.41390 0.41661 0.42521 Eigenvalues --- 0.48893 0.51373 0.51481 0.51661 0.55646 Eigenvalues --- 0.58468 0.64524 0.74779 0.77142 0.78741 Eigenvalues --- 0.81575 0.83170 0.89844 0.97157 0.99370 Eigenvalues --- 1.00503 1.01594 1.03059 1.08833 1.87658 Eigenvalues --- 8.656611000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.096 < 0.410 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.10578 1.72439 -2.11889 0.60995 -0.47058 DIIS coeff's: 0.23050 -0.78309 0.70194 Cosine: 0.944 > 0.490 Length: 0.727 GDIIS step was calculated using 8 of the last 18 vectors. Maximum step size ( 0.288) exceeded in Quadratic search. -- Step size scaled by 0.698 Iteration 1 RMS(Cart)= 0.03216493 RMS(Int)= 0.00168728 Iteration 2 RMS(Cart)= 0.00181017 RMS(Int)= 0.00000878 Iteration 3 RMS(Cart)= 0.00000516 RMS(Int)= 0.00000789 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000789 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89875 -0.00070 -0.00077 0.00018 -0.00059 2.89816 R2 2.66878 0.00263 0.00362 -0.00133 0.00228 2.67106 R3 2.69361 0.00560 -0.00166 0.00072 -0.00095 2.69266 R4 2.07206 0.00008 -0.00020 0.00014 -0.00006 2.07200 R5 2.92602 -0.00156 0.00006 -0.00005 0.00001 2.92603 R6 2.65653 -0.00006 0.00030 -0.00044 -0.00014 2.65639 R7 2.07446 0.00005 -0.00025 0.00022 -0.00003 2.07443 R8 2.90392 -0.00172 -0.00004 -0.00028 -0.00032 2.90360 R9 2.69455 -0.00009 -0.00005 0.00020 0.00015 2.69471 R10 2.07498 0.00001 -0.00009 -0.00003 -0.00011 2.07486 R11 2.91430 0.00079 0.00017 0.00001 0.00018 2.91448 R12 2.70588 0.00003 -0.00086 0.00015 -0.00071 2.70517 R13 2.07736 -0.00007 0.00011 -0.00008 0.00002 2.07739 R14 2.89830 0.00264 -0.00028 0.00014 -0.00015 2.89815 R15 2.70373 0.00558 0.00160 -0.00028 0.00132 2.70505 R16 2.07490 0.00001 -0.00034 0.00009 -0.00025 2.07465 R17 2.72282 0.00206 0.00022 0.00117 0.00139 2.72421 R18 2.06562 -0.00002 -0.00005 -0.00008 -0.00013 2.06549 R19 2.06041 -0.00021 0.00003 -0.00009 -0.00006 2.06035 R20 3.06626 -0.00156 0.00050 -0.00133 -0.00083 3.06544 R21 1.84295 -0.00002 0.00008 -0.00029 -0.00021 1.84273 R22 1.83263 0.00002 -0.00002 0.00007 0.00005 1.83268 R23 1.83351 0.00001 0.00001 -0.00003 -0.00002 1.83349 R24 3.02632 -0.00168 0.00084 0.00047 0.00131 3.02763 R25 2.98919 -0.00245 0.00206 -0.00052 0.00154 2.99074 R26 2.83372 -0.00022 -0.00044 -0.00004 -0.00048 2.83324 R27 3.03758 -0.00066 0.00278 -0.00066 0.00212 3.03970 R28 1.91386 0.00048 0.00544 -0.00146 0.00398 1.91784 R29 1.83559 -0.00002 0.00031 -0.00012 0.00020 1.83578 R30 3.02584 -0.00100 0.00240 -0.00079 0.00161 3.02745 R31 2.98972 -0.00214 0.00204 -0.00062 0.00143 2.99114 R32 2.82883 -0.00102 0.00136 -0.00034 0.00102 2.82985 R33 1.83522 -0.00015 0.00033 -0.00020 0.00013 1.83535 R34 1.90740 0.00022 0.00260 -0.00067 0.00193 1.90933 A1 1.90140 -0.00968 -0.00221 0.00088 -0.00132 1.90008 A2 1.95064 -0.00052 0.00271 -0.00059 0.00213 1.95276 A3 1.91410 0.00051 0.00001 -0.00064 -0.00064 1.91346 A4 1.86083 0.00700 0.00156 -0.00080 0.00076 1.86159 A5 1.91312 0.00307 -0.00184 0.00042 -0.00142 1.91170 A6 1.92278 -0.00028 -0.00032 0.00075 0.00044 1.92321 A7 1.88858 0.00206 0.00002 -0.00070 -0.00068 1.88789 A8 1.98410 -0.00094 0.00179 -0.00078 0.00101 1.98511 A9 1.87462 -0.00043 -0.00183 0.00047 -0.00136 1.87327 A10 1.94805 -0.00060 0.00007 0.00060 0.00067 1.94872 A11 1.90833 -0.00056 0.00095 -0.00034 0.00062 1.90895 A12 1.85771 0.00041 -0.00110 0.00078 -0.00032 1.85739 A13 1.93090 -0.00078 -0.00040 0.00008 -0.00032 1.93058 A14 1.95902 0.00109 0.00053 -0.00065 -0.00012 1.95890 A15 1.88986 -0.00057 0.00009 0.00060 0.00070 1.89056 A16 1.84367 0.00013 -0.00124 0.00040 -0.00085 1.84283 A17 1.88989 0.00023 0.00097 -0.00026 0.00071 1.89060 A18 1.94951 -0.00012 0.00005 -0.00018 -0.00012 1.94938 A19 1.95977 0.00274 0.00016 0.00013 0.00030 1.96007 A20 1.84120 -0.00154 0.00128 -0.00065 0.00063 1.84183 A21 1.89497 -0.00029 -0.00039 0.00011 -0.00028 1.89468 A22 1.93020 0.00015 -0.00011 0.00028 0.00017 1.93036 A23 1.91058 -0.00153 -0.00085 -0.00027 -0.00113 1.90945 A24 1.92604 0.00049 -0.00002 0.00041 0.00039 1.92642 A25 2.00291 -0.00556 0.00203 -0.00057 0.00146 2.00438 A26 1.94362 -0.00280 0.00086 0.00053 0.00139 1.94502 A27 1.88204 0.00060 -0.00038 -0.00059 -0.00098 1.88106 A28 1.96618 0.00873 -0.00264 0.00034 -0.00231 1.96387 A29 1.84391 -0.00049 -0.00025 0.00030 0.00005 1.84396 A30 1.80945 -0.00015 0.00023 -0.00003 0.00020 1.80965 A31 1.91295 0.00953 -0.00052 0.00035 -0.00017 1.91277 A32 1.91791 -0.00325 0.00053 0.00048 0.00101 1.91892 A33 1.96887 -0.00097 0.00095 -0.00047 0.00048 1.96935 A34 1.83951 -0.00617 -0.00198 0.00003 -0.00194 1.83756 A35 1.92692 -0.00058 0.00020 -0.00065 -0.00046 1.92645 A36 1.89316 0.00093 0.00065 0.00030 0.00094 1.89410 A37 2.09582 0.01590 -0.00067 -0.00050 -0.00117 2.09465 A38 1.86198 0.00031 0.00124 0.00040 0.00164 1.86362 A39 1.89063 -0.00003 0.00001 0.00018 0.00018 1.89081 A40 1.89618 0.00009 0.00031 -0.00013 0.00018 1.89636 A41 2.01981 -0.00038 -0.00007 0.00019 0.00013 2.01994 A42 2.13199 0.01334 0.00053 -0.00416 -0.00363 2.12836 A43 1.90775 0.00131 0.00561 0.00102 0.00665 1.91439 A44 1.97314 0.00017 -0.00400 -0.00081 -0.00485 1.96829 A45 1.71949 -0.00314 -0.00049 -0.00036 -0.00085 1.71864 A46 2.01642 0.00137 0.00105 -0.00049 0.00054 2.01696 A47 1.80123 -0.00064 -0.00375 -0.00021 -0.00397 1.79727 A48 2.01654 0.00028 0.00173 0.00097 0.00270 2.01924 A49 1.98116 0.00162 0.00212 -0.00074 0.00138 1.98254 A50 1.92905 0.00062 -0.00443 -0.00002 -0.00444 1.92461 A51 1.75253 -0.00036 -0.00215 0.00001 -0.00215 1.75038 A52 1.85209 0.00067 -0.00100 0.00015 -0.00087 1.85122 A53 2.00767 0.00003 0.00361 -0.00019 0.00343 2.01110 A54 1.81273 -0.00103 0.00424 0.00070 0.00494 1.81767 A55 1.97689 -0.00169 -0.00344 -0.00008 -0.00351 1.97338 A56 2.03129 0.00203 -0.00123 -0.00045 -0.00168 2.02961 A57 1.91942 0.00000 -0.00113 -0.00120 -0.00233 1.91709 A58 1.93541 0.00084 -0.00099 0.00107 0.00007 1.93549 D1 -3.05536 -0.00131 -0.00079 -0.00088 -0.00167 -3.05704 D2 -0.88086 -0.00119 0.00058 -0.00119 -0.00061 -0.88147 D3 1.16945 -0.00151 -0.00093 -0.00037 -0.00131 1.16815 D4 -1.00366 0.00090 0.00136 -0.00166 -0.00031 -1.00397 D5 1.17084 0.00102 0.00272 -0.00197 0.00075 1.17160 D6 -3.06203 0.00070 0.00121 -0.00115 0.00006 -3.06197 D7 1.13393 0.00055 0.00279 -0.00155 0.00124 1.13517 D8 -2.97475 0.00067 0.00416 -0.00186 0.00230 -2.97245 D9 -0.92444 0.00035 0.00264 -0.00104 0.00161 -0.92283 D10 -2.92366 0.00273 -0.00474 0.00087 -0.00386 -2.92752 D11 1.25178 0.00465 -0.00764 0.00155 -0.00610 1.24568 D12 -0.82915 -0.00071 -0.00717 0.00088 -0.00629 -0.83545 D13 1.03386 -0.00162 -0.00404 0.00031 -0.00374 1.03012 D14 3.10978 -0.00932 -0.00422 0.00055 -0.00368 3.10610 D15 -1.09876 -0.00172 -0.00568 0.00099 -0.00469 -1.10345 D16 0.94468 0.00007 -0.00019 0.00162 0.00143 0.94611 D17 -1.10989 -0.00027 0.00130 0.00149 0.00279 -1.10710 D18 3.01319 -0.00045 0.00081 0.00172 0.00253 3.01572 D19 -1.25115 0.00020 -0.00255 0.00272 0.00017 -1.25098 D20 2.97747 -0.00015 -0.00106 0.00259 0.00153 2.97899 D21 0.81736 -0.00032 -0.00155 0.00281 0.00127 0.81863 D22 2.98137 0.00041 -0.00184 0.00161 -0.00023 2.98114 D23 0.92680 0.00006 -0.00035 0.00148 0.00113 0.92792 D24 -1.23331 -0.00012 -0.00084 0.00171 0.00087 -1.23244 D25 -1.27865 -0.00097 0.00540 -0.00479 0.00061 -1.27804 D26 0.86350 0.00059 0.00683 -0.00584 0.00099 0.86449 D27 2.94444 -0.00018 0.00735 -0.00543 0.00191 2.94635 D28 -0.89151 -0.00171 -0.00092 0.00016 -0.00075 -0.89226 D29 1.21220 -0.00096 -0.00014 0.00017 0.00002 1.21222 D30 -3.00647 -0.00135 0.00032 0.00035 0.00067 -3.00580 D31 1.23248 -0.00075 -0.00127 -0.00033 -0.00160 1.23088 D32 -2.94700 0.00000 -0.00050 -0.00033 -0.00082 -2.94782 D33 -0.88248 -0.00039 -0.00004 -0.00014 -0.00018 -0.88266 D34 -2.96000 -0.00070 -0.00138 -0.00046 -0.00184 -2.96184 D35 -0.85629 0.00005 -0.00061 -0.00045 -0.00106 -0.85736 D36 1.20822 -0.00034 -0.00015 -0.00027 -0.00042 1.20781 D37 -1.10470 -0.00005 -0.00233 0.00156 -0.00078 -1.10547 D38 3.07275 0.00020 -0.00134 0.00158 0.00023 3.07298 D39 1.02174 -0.00009 -0.00179 0.00174 -0.00005 1.02170 D40 -1.40670 -0.00338 0.00054 -0.00221 -0.00167 -1.40837 D41 0.85316 0.00146 -0.00061 -0.00174 -0.00235 0.85081 D42 2.82726 0.00017 -0.00011 -0.00183 -0.00194 2.82532 D43 2.82502 -0.00330 -0.00109 -0.00166 -0.00276 2.82226 D44 -1.19831 0.00154 -0.00224 -0.00120 -0.00344 -1.20175 D45 0.77579 0.00025 -0.00175 -0.00129 -0.00303 0.77276 D46 0.69927 -0.00301 -0.00042 -0.00218 -0.00261 0.69667 D47 2.95913 0.00183 -0.00158 -0.00171 -0.00328 2.95584 D48 -1.34995 0.00055 -0.00108 -0.00180 -0.00288 -1.35283 D49 -3.00049 -0.00118 -0.01937 -0.00626 -0.02563 -3.02612 D50 -0.87752 0.00127 -0.01845 -0.00634 -0.02479 -0.90231 D51 1.23911 -0.00022 -0.01962 -0.00623 -0.02584 1.21326 D52 -2.81403 0.00613 0.01585 0.00084 0.01670 -2.79733 D53 -0.80035 0.00229 0.01348 0.00135 0.01483 -0.78552 D54 1.31449 0.00051 0.01532 0.00176 0.01708 1.33157 D55 1.22050 0.00706 0.01523 0.00029 0.01552 1.23602 D56 -3.04902 0.00322 0.01286 0.00080 0.01366 -3.03536 D57 -0.93417 0.00144 0.01470 0.00120 0.01591 -0.91826 D58 -0.74326 0.00336 0.01637 -0.00002 0.01636 -0.72690 D59 1.27041 -0.00048 0.01400 0.00049 0.01449 1.28490 D60 -2.89793 -0.00226 0.01584 0.00090 0.01674 -2.88118 D61 -0.93375 0.00113 0.00399 0.00143 0.00541 -0.92834 D62 1.34531 -0.00146 0.00527 0.00140 0.00667 1.35197 D63 -2.95301 0.00180 0.00392 0.00189 0.00580 -2.94720 D64 -1.55759 -0.00361 0.02728 -0.00510 0.02217 -1.53542 D65 2.66253 -0.00120 0.02800 -0.00586 0.02214 2.68467 D66 0.62157 0.00144 0.02826 -0.00591 0.02235 0.64391 D67 2.80739 0.00067 -0.00561 0.00182 -0.00380 2.80360 D68 0.92492 0.00172 -0.00912 0.00101 -0.00810 0.91682 D69 -1.34748 -0.00161 -0.00939 0.00164 -0.00776 -1.35523 D70 1.87125 0.00328 -0.04009 0.00820 -0.03189 1.83936 D71 -0.40111 0.00016 -0.04295 0.00866 -0.03432 -0.43543 D72 -2.53939 0.00164 -0.04294 0.00810 -0.03482 -2.57421 D73 -1.85650 -0.00196 -0.03253 0.00502 -0.02751 -1.88401 D74 0.39217 0.00060 -0.03222 0.00440 -0.02782 0.36435 D75 2.60999 0.00136 -0.03222 0.00516 -0.02706 2.58293 D76 -2.86930 -0.00015 0.10819 0.03154 0.13978 -2.72952 D77 -0.91031 0.00008 0.11310 0.03246 0.14553 -0.76478 D78 1.30744 0.00154 0.11264 0.03230 0.14491 1.45235 D79 1.95935 -0.00028 0.04526 0.01032 0.05557 2.01492 D80 -2.41032 0.00003 0.04464 0.01068 0.05533 -2.35498 D81 -0.19057 0.00076 0.04400 0.01057 0.05457 -0.13601 D82 -1.62916 -0.00043 -0.00474 -0.00030 -0.00501 -1.63417 D83 2.81494 0.00011 -0.00355 -0.00062 -0.00418 2.81076 D84 0.62959 0.00178 -0.00162 -0.00078 -0.00240 0.62719 Item Value Threshold Converged? Maximum Force 0.015895 0.002500 NO RMS Force 0.002773 0.001667 NO Maximum Displacement 0.289425 0.010000 NO RMS Displacement 0.032194 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533639 0.000000 3 C 2.496085 1.548386 0.000000 4 C 2.886649 2.536462 1.536521 0.000000 5 C 2.418798 2.941641 2.556993 1.542276 0.000000 6 C 3.133967 3.873376 3.315001 2.591925 1.533637 7 O 1.413465 2.398307 3.740729 4.162280 3.605156 8 O 2.462475 1.405701 2.445357 3.065232 3.606352 9 O 2.954767 2.470235 1.425977 2.360449 2.981721 10 O 3.524435 2.945419 2.363868 1.431515 2.445722 11 O 1.424896 2.451833 2.883353 2.457983 1.431449 12 O 3.914361 4.970264 4.655789 3.805792 2.431678 13 P 3.990378 5.362038 5.467616 4.895730 3.414253 14 O 4.171051 5.593553 5.966689 5.283878 3.756638 15 O 3.543579 4.937845 5.215900 5.076330 3.790950 16 O 5.585382 6.919846 6.877201 6.189424 4.740145 17 P 2.631193 3.932662 5.122367 5.363934 4.424064 18 O 3.803027 4.763978 6.164890 6.614368 5.863165 19 O 3.033860 4.337497 5.301716 5.705114 4.756636 20 O 3.380773 4.778561 5.787996 5.631398 4.432869 21 H 1.096454 2.164317 2.763360 3.283557 2.721419 22 H 2.135432 1.097742 2.174923 3.478619 3.906039 23 H 3.442168 2.161447 1.097970 2.151091 3.483555 24 H 3.841971 3.477289 2.155110 1.099305 2.171080 25 H 3.287499 3.825875 3.463124 2.148909 1.097860 26 H 4.045785 4.508379 3.596395 2.739755 2.165730 27 H 2.883254 3.655890 3.217372 3.014385 2.199684 28 H 2.719757 1.928273 2.509897 2.615415 3.182951 29 H 3.321457 2.661984 1.960619 3.217571 3.863707 30 H 4.069575 3.764473 3.221295 1.969536 2.550123 31 H 3.659095 5.118987 5.740968 5.241016 3.800184 32 H 6.074142 7.491554 7.602296 6.948656 5.452776 33 H 4.448895 5.429506 6.832142 7.138559 6.316983 34 H 3.126821 4.535806 5.244999 5.458549 4.356403 6 7 8 9 10 6 C 0.000000 7 O 4.344770 0.000000 8 O 4.858349 2.791348 0.000000 9 O 3.031222 4.272986 3.694270 0.000000 10 O 3.809368 4.503015 2.769320 3.579161 0.000000 11 O 2.466342 2.276646 3.000292 3.470019 2.980556 12 O 1.441589 4.830240 5.839293 4.435193 4.797355 13 P 2.662560 4.495766 6.232169 5.234578 5.814348 14 O 3.617044 4.304460 6.148439 6.085035 5.855754 15 O 3.002629 3.953443 5.987743 4.780423 6.128872 16 O 3.752308 6.083779 7.806141 6.506609 7.128230 17 P 4.809722 1.622160 4.397133 5.396816 5.820100 18 O 6.356052 2.475156 4.972272 6.520920 6.906507 19 O 4.668070 2.560867 5.193833 5.149766 6.486874 20 O 4.829148 2.635258 5.088199 6.149973 5.970733 21 H 2.864474 2.058256 3.381233 2.651255 4.242223 22 H 4.604395 2.675883 2.013322 2.681234 3.952232 23 H 4.303593 4.537924 2.598336 2.096740 2.497420 24 H 2.703718 5.181166 4.069826 2.511017 2.086516 25 H 2.113246 4.265364 4.203070 4.006375 2.559771 26 H 1.093011 5.337724 5.467060 3.179837 3.977355 27 H 1.090288 4.086224 4.856212 2.577435 4.346720 28 H 4.598245 3.197713 0.975133 3.878041 1.979444 29 H 3.895636 4.472113 3.890771 0.969810 4.292588 30 H 3.892738 4.986510 3.548612 4.305825 0.970240 31 H 3.926890 3.514182 5.585453 5.974146 5.718214 32 H 4.600022 6.372363 8.316197 7.288992 7.810342 33 H 6.885748 3.093531 5.464693 7.289668 7.301879 34 H 4.007491 3.038034 5.507045 4.955016 6.368114 11 12 13 14 15 11 O 0.000000 12 O 2.998988 0.000000 13 P 3.301296 1.602152 0.000000 14 O 3.268353 2.603840 1.582630 0.000000 15 O 3.425656 2.583504 1.499285 2.607747 0.000000 16 O 4.846739 2.431773 1.608538 2.497067 2.631817 17 P 3.089741 4.860759 4.003077 3.638784 3.360245 18 O 4.476643 6.462784 5.553524 5.074511 4.816277 19 O 3.706850 4.735610 3.749002 3.954157 2.591277 20 O 3.174410 4.494840 3.497807 2.600386 3.388249 21 H 2.076311 3.662514 3.640637 4.192036 2.879657 22 H 3.365885 5.719791 5.969319 6.299564 5.289920 23 H 3.845786 5.663752 6.548021 7.002336 6.310406 24 H 3.387379 3.952007 5.272379 5.851879 5.530712 25 H 1.999486 2.483452 3.560188 3.610029 4.313471 26 H 3.395863 2.025733 3.489390 4.508033 3.912926 27 H 2.723941 2.088420 2.791726 3.952460 2.557552 28 H 2.763896 5.517814 6.060254 5.887323 6.053180 29 H 4.134476 5.253018 5.892129 6.757451 5.229163 30 H 3.206623 4.656606 5.743639 5.660737 6.289824 31 H 2.942400 3.224685 2.195522 1.014878 2.700146 32 H 5.364250 3.278011 2.148011 2.544218 3.016559 33 H 4.899755 6.854808 5.882601 5.154902 5.330195 34 H 3.516941 3.916558 2.851812 3.316894 1.598490 16 17 18 19 20 16 O 0.000000 17 P 5.438255 0.000000 18 O 6.912484 1.602057 0.000000 19 O 5.039455 1.582845 2.512238 0.000000 20 O 4.777888 1.497494 2.586304 2.616758 0.000000 21 H 5.163577 2.794498 4.035445 2.577930 3.664258 22 H 7.517094 4.129630 4.708030 4.314234 5.238618 23 H 7.938456 6.026331 6.924756 6.269634 6.731763 24 H 6.374236 6.305253 7.614196 6.486776 6.533529 25 H 4.704662 4.946429 6.387571 5.456618 4.633735 26 H 4.258676 5.892416 7.424880 5.700869 5.905787 27 H 3.940379 4.503590 5.988534 4.060456 4.806088 28 H 7.582048 4.707044 5.447507 5.598776 5.127204 29 H 7.178106 5.612827 6.562702 5.250191 6.556983 30 H 6.940020 6.145481 7.301995 6.883217 6.059920 31 H 3.364033 2.726392 4.102389 3.300503 1.589762 32 H 0.971455 5.504149 6.867758 5.143604 4.701393 33 H 7.167604 2.136839 0.971225 3.247530 2.565373 34 H 4.080123 2.160337 3.395420 1.010376 2.726683 21 22 23 24 25 21 H 0.000000 22 H 2.413896 0.000000 23 H 3.781231 2.557234 0.000000 24 H 4.032091 4.293235 2.526054 0.000000 25 H 3.707451 4.858491 4.249008 2.593994 0.000000 26 H 3.771559 5.227241 4.424398 2.395990 2.532271 27 H 2.259667 4.156932 4.250308 3.190571 3.042354 28 H 3.704594 2.810552 2.672865 3.624068 3.573532 29 H 2.931029 2.463778 2.339699 3.405679 4.914096 30 H 4.787700 4.818150 3.432679 2.399558 2.236438 31 H 3.797235 5.763677 6.757808 5.966681 3.793033 32 H 5.690725 8.062209 8.677628 7.218171 5.377268 33 H 4.794681 5.483485 7.581687 8.161699 6.700570 34 H 2.510964 4.659932 6.286364 6.129059 5.013622 26 27 28 29 30 26 H 0.000000 27 H 1.772175 0.000000 28 H 5.138772 4.814079 0.000000 29 H 4.082531 3.275569 4.280173 0.000000 30 H 3.997112 4.630206 2.658241 5.102577 0.000000 31 H 4.930499 4.124556 5.416675 6.560746 5.628274 32 H 5.184561 4.748341 8.114153 7.923035 7.605131 33 H 7.966300 6.633537 5.837533 7.398577 7.603864 34 H 5.018273 3.412379 5.784436 5.182566 6.681710 31 32 33 34 31 H 0.000000 32 H 3.350143 0.000000 33 H 4.151420 7.024339 0.000000 34 H 2.882425 4.238822 4.020641 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.008312 0.798624 0.289613 2 6 0 2.528348 0.929309 0.446015 3 6 0 3.107731 -0.479008 0.726118 4 6 0 2.668876 -1.470799 -0.362300 5 6 0 1.144212 -1.449018 -0.593687 6 6 0 0.326860 -2.257520 0.421350 7 8 0 0.476792 2.055957 -0.077107 8 8 0 3.159569 1.541105 -0.650918 9 8 0 2.631940 -1.023627 1.955110 10 8 0 3.364067 -1.070880 -1.548053 11 8 0 0.657560 -0.111805 -0.748857 12 8 0 -0.972822 -2.551338 -0.128809 13 15 0 -2.210021 -1.546838 0.036136 14 8 0 -2.481838 -0.805996 -1.335720 15 8 0 -2.080032 -0.658160 1.236640 16 8 0 -3.392422 -2.635577 0.099136 17 15 0 -1.125167 2.305939 -0.025738 18 8 0 -1.164052 3.907212 0.005836 19 8 0 -1.588816 1.879059 1.426226 20 8 0 -1.899096 1.722654 -1.167360 21 1 0 0.566459 0.476960 1.240143 22 1 0 2.713389 1.578061 1.311994 23 1 0 4.203467 -0.410970 0.709608 24 1 0 2.977966 -2.481477 -0.059870 25 1 0 0.946591 -1.912183 -1.569249 26 1 0 0.796107 -3.230595 0.587494 27 1 0 0.226955 -1.752519 1.382455 28 1 0 3.155722 0.890116 -1.376923 29 1 0 2.942127 -0.458474 2.679622 30 1 0 3.040328 -1.602998 -2.291968 31 1 0 -2.213008 0.172606 -1.329082 32 1 0 -4.235113 -2.233168 -0.168564 33 1 0 -1.588293 4.242622 -0.800885 34 1 0 -1.897723 0.917130 1.437622 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3570987 0.2795346 0.1881112 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2357.8664826841 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.60798310 A.U. after 12 cycles Convg = 0.3532D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010891444 RMS 0.001807922 Step number 45 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 2.88D-01 DXMaxT set to 4.07D-01 Eigenvalues --- 0.00098 0.00385 0.00619 0.00805 0.00925 Eigenvalues --- 0.01077 0.01176 0.01227 0.01475 0.01741 Eigenvalues --- 0.03010 0.03705 0.04060 0.04119 0.04609 Eigenvalues --- 0.04783 0.04949 0.05110 0.05383 0.05579 Eigenvalues --- 0.05785 0.06035 0.06135 0.06568 0.06737 Eigenvalues --- 0.07084 0.07277 0.07348 0.07711 0.09124 Eigenvalues --- 0.10005 0.10693 0.11872 0.11945 0.13454 Eigenvalues --- 0.13917 0.14464 0.14686 0.15274 0.15879 Eigenvalues --- 0.15958 0.16032 0.16069 0.16285 0.16374 Eigenvalues --- 0.16492 0.17214 0.17696 0.18099 0.18230 Eigenvalues --- 0.19325 0.20179 0.21769 0.22156 0.23439 Eigenvalues --- 0.25054 0.25582 0.26347 0.27051 0.27365 Eigenvalues --- 0.27666 0.28817 0.29497 0.34119 0.34312 Eigenvalues --- 0.34342 0.34385 0.34411 0.34414 0.34859 Eigenvalues --- 0.37287 0.38470 0.41391 0.41678 0.42528 Eigenvalues --- 0.47468 0.51370 0.51467 0.51650 0.55961 Eigenvalues --- 0.58984 0.64401 0.74903 0.77140 0.78786 Eigenvalues --- 0.81521 0.83538 0.89995 0.96945 0.99407 Eigenvalues --- 1.00434 1.01617 1.02917 1.08884 1.95429 Eigenvalues --- 8.105991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: -0.199 < 0.000 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.61622 -0.65725 0.61901 -0.96109 0.10434 DIIS coeff's: -0.87884 0.91223 0.56922 -0.92863 0.29704 DIIS coeff's: -0.22225 0.46881 0.11441 -0.12428 0.07106 Cosine: 0.008 > 0.000 Length: 1.407 GDIIS step was calculated using 15 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.02497920 RMS(Int)= 0.00035035 Iteration 2 RMS(Cart)= 0.00108402 RMS(Int)= 0.00003050 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00003049 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89816 -0.00031 -0.00026 0.00049 0.00021 2.89837 R2 2.67106 0.00098 0.00046 -0.00068 -0.00022 2.67084 R3 2.69266 0.00317 -0.00136 0.00049 -0.00088 2.69178 R4 2.07200 0.00011 0.00005 0.00008 0.00013 2.07213 R5 2.92603 -0.00100 0.00078 -0.00039 0.00038 2.92640 R6 2.65639 -0.00010 -0.00044 0.00015 -0.00029 2.65610 R7 2.07443 0.00005 -0.00006 0.00006 0.00000 2.07443 R8 2.90360 -0.00101 0.00030 -0.00008 0.00023 2.90383 R9 2.69471 -0.00011 0.00022 -0.00015 0.00006 2.69477 R10 2.07486 0.00002 -0.00016 0.00014 -0.00003 2.07484 R11 2.91448 0.00047 0.00027 0.00017 0.00046 2.91494 R12 2.70517 0.00013 -0.00016 0.00025 0.00009 2.70526 R13 2.07739 -0.00008 -0.00005 -0.00006 -0.00011 2.07728 R14 2.89815 0.00192 -0.00011 0.00015 0.00004 2.89819 R15 2.70505 0.00342 -0.00023 0.00004 -0.00018 2.70487 R16 2.07465 0.00000 -0.00011 -0.00005 -0.00017 2.07449 R17 2.72421 0.00103 0.00157 0.00085 0.00242 2.72663 R18 2.06549 -0.00002 0.00026 -0.00005 0.00021 2.06570 R19 2.06035 -0.00017 -0.00017 -0.00036 -0.00053 2.05982 R20 3.06544 -0.00134 -0.00025 -0.00064 -0.00088 3.06455 R21 1.84273 0.00004 -0.00027 0.00040 0.00013 1.84286 R22 1.83268 -0.00000 0.00009 -0.00004 0.00005 1.83272 R23 1.83349 -0.00002 0.00002 -0.00002 0.00000 1.83349 R24 3.02763 -0.00082 0.00123 0.00134 0.00256 3.03019 R25 2.99074 -0.00220 -0.00101 -0.00003 -0.00105 2.98969 R26 2.83324 -0.00035 0.00049 -0.00053 -0.00003 2.83321 R27 3.03970 -0.00138 0.00071 0.00006 0.00077 3.04046 R28 1.91784 -0.00098 0.00094 -0.00103 -0.00009 1.91775 R29 1.83578 -0.00013 -0.00007 0.00011 0.00005 1.83583 R30 3.02745 -0.00155 -0.00033 -0.00013 -0.00046 3.02699 R31 2.99114 -0.00225 -0.00023 0.00009 -0.00014 2.99100 R32 2.82985 -0.00096 -0.00004 -0.00019 -0.00023 2.82962 R33 1.83535 -0.00023 -0.00022 0.00008 -0.00014 1.83521 R34 1.90933 -0.00069 0.00028 -0.00129 -0.00101 1.90832 A1 1.90008 -0.00610 0.00132 0.00015 0.00146 1.90154 A2 1.95276 -0.00043 -0.00107 -0.00074 -0.00182 1.95095 A3 1.91346 0.00046 -0.00132 0.00094 -0.00037 1.91309 A4 1.86159 0.00432 -0.00004 -0.00043 -0.00045 1.86114 A5 1.91170 0.00210 -0.00002 0.00070 0.00066 1.91237 A6 1.92321 -0.00030 0.00119 -0.00062 0.00058 1.92379 A7 1.88789 0.00146 -0.00125 -0.00010 -0.00135 1.88654 A8 1.98511 -0.00073 -0.00022 0.00004 -0.00018 1.98493 A9 1.87327 -0.00023 0.00051 0.00033 0.00084 1.87411 A10 1.94872 -0.00052 0.00080 0.00022 0.00101 1.94973 A11 1.90895 -0.00034 0.00022 -0.00069 -0.00046 1.90848 A12 1.85739 0.00032 0.00001 0.00017 0.00017 1.85756 A13 1.93058 -0.00063 0.00030 -0.00046 -0.00015 1.93043 A14 1.95890 0.00072 -0.00074 0.00046 -0.00027 1.95864 A15 1.89056 -0.00034 0.00146 -0.00062 0.00084 1.89140 A16 1.84283 0.00021 0.00024 0.00048 0.00072 1.84355 A17 1.89060 0.00011 -0.00079 -0.00019 -0.00098 1.88962 A18 1.94938 -0.00008 -0.00054 0.00032 -0.00022 1.94916 A19 1.96007 0.00165 -0.00003 0.00070 0.00070 1.96077 A20 1.84183 -0.00107 -0.00037 -0.00092 -0.00131 1.84052 A21 1.89468 -0.00012 -0.00007 0.00051 0.00044 1.89512 A22 1.93036 0.00021 0.00018 -0.00070 -0.00051 1.92985 A23 1.90945 -0.00099 -0.00042 0.00065 0.00022 1.90967 A24 1.92642 0.00033 0.00073 -0.00029 0.00045 1.92687 A25 2.00438 -0.00435 -0.00076 0.00067 -0.00012 2.00426 A26 1.94502 -0.00178 0.00116 -0.00107 0.00011 1.94513 A27 1.88106 0.00069 -0.00057 -0.00002 -0.00061 1.88045 A28 1.96387 0.00631 -0.00110 0.00119 0.00009 1.96396 A29 1.84396 -0.00015 0.00161 -0.00059 0.00104 1.84500 A30 1.80965 -0.00046 -0.00025 -0.00030 -0.00055 1.80910 A31 1.91277 0.00681 -0.00531 -0.00011 -0.00541 1.90736 A32 1.91892 -0.00244 0.00120 0.00010 0.00128 1.92020 A33 1.96935 -0.00045 -0.00043 0.00057 0.00012 1.96947 A34 1.83756 -0.00380 0.00271 -0.00062 0.00212 1.83968 A35 1.92645 -0.00105 0.00087 0.00065 0.00157 1.92803 A36 1.89410 0.00061 0.00117 -0.00067 0.00053 1.89463 A37 2.09465 0.01089 -0.00116 0.00007 -0.00109 2.09356 A38 1.86362 0.00016 0.00018 0.00076 0.00094 1.86456 A39 1.89081 -0.00006 -0.00034 -0.00003 -0.00037 1.89044 A40 1.89636 0.00012 0.00002 0.00045 0.00048 1.89684 A41 2.01994 -0.00007 -0.00186 0.00080 -0.00106 2.01888 A42 2.12836 0.00723 -0.00497 0.00145 -0.00352 2.12484 A43 1.91439 0.00110 -0.00534 0.00137 -0.00397 1.91042 A44 1.96829 -0.00005 -0.00019 -0.00139 -0.00166 1.96663 A45 1.71864 -0.00230 0.01000 0.00081 0.01073 1.72936 A46 2.01696 0.00063 0.00135 -0.00008 0.00125 2.01821 A47 1.79727 -0.00034 0.00034 -0.00354 -0.00329 1.79397 A48 2.01924 0.00057 -0.00503 0.00289 -0.00207 2.01717 A49 1.98254 0.00046 -0.00166 -0.00081 -0.00247 1.98007 A50 1.92461 0.00075 -0.00309 0.00201 -0.00108 1.92353 A51 1.75038 -0.00036 0.00005 -0.00041 -0.00038 1.75001 A52 1.85122 0.00094 0.00191 0.00130 0.00319 1.85441 A53 2.01110 -0.00029 -0.00048 -0.00085 -0.00132 2.00979 A54 1.81767 -0.00078 -0.00055 -0.00078 -0.00135 1.81632 A55 1.97338 -0.00093 0.00010 0.00108 0.00117 1.97455 A56 2.02961 0.00122 -0.00079 -0.00034 -0.00115 2.02846 A57 1.91709 -0.00010 -0.00045 -0.00051 -0.00095 1.91613 A58 1.93549 0.00024 0.00185 -0.00031 0.00153 1.93702 D1 -3.05704 -0.00048 -0.00537 0.00037 -0.00498 -3.06202 D2 -0.88147 -0.00055 -0.00544 0.00061 -0.00483 -0.88630 D3 1.16815 -0.00072 -0.00524 0.00105 -0.00417 1.16397 D4 -1.00397 0.00074 -0.00520 -0.00051 -0.00570 -1.00967 D5 1.17160 0.00067 -0.00527 -0.00027 -0.00554 1.16605 D6 -3.06197 0.00049 -0.00507 0.00018 -0.00489 -3.06686 D7 1.13517 0.00038 -0.00532 -0.00114 -0.00645 1.12872 D8 -2.97245 0.00031 -0.00539 -0.00090 -0.00630 -2.97875 D9 -0.92283 0.00014 -0.00519 -0.00045 -0.00564 -0.92848 D10 -2.92752 0.00112 0.00969 -0.00208 0.00760 -2.91992 D11 1.24568 0.00251 0.01024 -0.00103 0.00922 1.25490 D12 -0.83545 -0.00075 0.00885 -0.00042 0.00843 -0.82702 D13 1.03012 -0.00118 0.00522 0.00046 0.00569 1.03581 D14 3.10610 -0.00613 0.00619 -0.00004 0.00616 3.11226 D15 -1.10345 -0.00126 0.00679 0.00020 0.00700 -1.09645 D16 0.94611 0.00004 0.00063 0.00082 0.00145 0.94756 D17 -1.10710 -0.00027 0.00059 0.00023 0.00081 -1.10629 D18 3.01572 -0.00041 0.00072 -0.00005 0.00068 3.01639 D19 -1.25098 0.00026 0.00128 0.00069 0.00197 -1.24901 D20 2.97899 -0.00004 0.00124 0.00010 0.00133 2.98033 D21 0.81863 -0.00018 0.00137 -0.00018 0.00120 0.81982 D22 2.98114 0.00039 0.00066 0.00079 0.00144 2.98258 D23 0.92792 0.00009 0.00062 0.00019 0.00081 0.92873 D24 -1.23244 -0.00006 0.00076 -0.00008 0.00067 -1.23177 D25 -1.27804 -0.00064 0.00355 -0.00537 -0.00181 -1.27985 D26 0.86449 0.00035 0.00235 -0.00530 -0.00296 0.86153 D27 2.94635 -0.00015 0.00305 -0.00590 -0.00285 2.94350 D28 -0.89226 -0.00118 0.00348 -0.00080 0.00267 -0.88960 D29 1.21222 -0.00067 0.00345 -0.00185 0.00160 1.21382 D30 -3.00580 -0.00091 0.00407 -0.00242 0.00164 -3.00416 D31 1.23088 -0.00054 0.00292 -0.00021 0.00270 1.23358 D32 -2.94782 -0.00003 0.00289 -0.00126 0.00163 -2.94619 D33 -0.88266 -0.00028 0.00351 -0.00182 0.00168 -0.88098 D34 -2.96184 -0.00046 0.00201 0.00033 0.00234 -2.95951 D35 -0.85736 0.00005 0.00198 -0.00071 0.00127 -0.85609 D36 1.20781 -0.00020 0.00260 -0.00128 0.00131 1.20912 D37 -1.10547 -0.00006 0.00130 0.00381 0.00511 -1.10036 D38 3.07298 0.00018 0.00118 0.00380 0.00499 3.07797 D39 1.02170 -0.00004 0.00228 0.00357 0.00584 1.02754 D40 -1.40837 -0.00232 -0.00183 -0.00137 -0.00319 -1.41156 D41 0.85081 0.00110 -0.00297 -0.00009 -0.00307 0.84774 D42 2.82532 0.00002 -0.00300 -0.00101 -0.00400 2.82131 D43 2.82226 -0.00218 -0.00146 -0.00020 -0.00166 2.82060 D44 -1.20175 0.00124 -0.00260 0.00108 -0.00153 -1.20328 D45 0.77276 0.00016 -0.00263 0.00016 -0.00247 0.77029 D46 0.69667 -0.00207 -0.00222 0.00018 -0.00203 0.69463 D47 2.95584 0.00134 -0.00336 0.00146 -0.00191 2.95394 D48 -1.35283 0.00026 -0.00339 0.00053 -0.00285 -1.35568 D49 -3.02612 -0.00064 -0.02317 0.00604 -0.01715 -3.04327 D50 -0.90231 0.00082 -0.02334 0.00593 -0.01739 -0.91970 D51 1.21326 -0.00006 -0.02325 0.00609 -0.01715 1.19611 D52 -2.79733 0.00340 -0.01516 -0.00147 -0.01662 -2.81395 D53 -0.78552 0.00132 -0.01421 -0.00222 -0.01642 -0.80195 D54 1.33157 0.00005 -0.01215 -0.00263 -0.01475 1.31683 D55 1.23602 0.00403 -0.01508 -0.00164 -0.01675 1.21927 D56 -3.03536 0.00194 -0.01413 -0.00240 -0.01656 -3.05192 D57 -0.91826 0.00068 -0.01207 -0.00280 -0.01488 -0.93314 D58 -0.72690 0.00166 -0.01522 -0.00151 -0.01673 -0.74364 D59 1.28490 -0.00042 -0.01426 -0.00227 -0.01654 1.26837 D60 -2.88118 -0.00169 -0.01221 -0.00267 -0.01486 -2.89605 D61 -0.92834 0.00056 -0.00120 0.00010 -0.00110 -0.92944 D62 1.35197 -0.00156 -0.00220 0.00111 -0.00109 1.35089 D63 -2.94720 0.00083 -0.00091 0.00078 -0.00014 -2.94734 D64 -1.53542 -0.00299 -0.04747 0.00049 -0.04699 -1.58241 D65 2.68467 -0.00144 -0.04767 0.00077 -0.04695 2.63772 D66 0.64391 0.00048 -0.05117 0.00158 -0.04953 0.59438 D67 2.80360 0.00020 0.00654 -0.00119 0.00534 2.80894 D68 0.91682 0.00091 0.00658 -0.00057 0.00602 0.92284 D69 -1.35523 -0.00132 0.00641 -0.00057 0.00585 -1.34938 D70 1.83936 0.00172 0.05689 0.00053 0.05738 1.89674 D71 -0.43543 -0.00004 0.05994 0.00062 0.06042 -0.37501 D72 -2.57421 0.00068 0.05965 -0.00264 0.05720 -2.51701 D73 -1.88401 -0.00124 0.04059 0.00548 0.04614 -1.83787 D74 0.36435 0.00022 0.03665 0.00471 0.04132 0.40567 D75 2.58293 0.00109 0.03132 0.00564 0.03693 2.61986 D76 -2.72952 -0.00021 -0.00063 0.02786 0.02739 -2.70213 D77 -0.76478 0.00015 -0.00296 0.02866 0.02567 -0.73912 D78 1.45235 0.00107 -0.00417 0.02769 0.02339 1.47574 D79 2.01492 -0.00040 -0.01220 0.01167 -0.00057 2.01435 D80 -2.35498 0.00026 -0.01035 0.01270 0.00234 -2.35264 D81 -0.13601 0.00064 -0.01177 0.01240 0.00066 -0.13534 D82 -1.63417 -0.00031 0.00960 0.00578 0.01540 -1.61877 D83 2.81076 0.00006 0.00918 0.00607 0.01523 2.82599 D84 0.62719 0.00107 0.01001 0.00550 0.01552 0.64270 Item Value Threshold Converged? Maximum Force 0.010891 0.002500 NO RMS Force 0.001808 0.001667 NO Maximum Displacement 0.103602 0.010000 NO RMS Displacement 0.024638 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533752 0.000000 3 C 2.495115 1.548585 0.000000 4 C 2.886004 2.536593 1.536642 0.000000 5 C 2.417515 2.941165 2.557896 1.542520 0.000000 6 C 3.132130 3.874717 3.317749 2.592050 1.533657 7 O 1.413346 2.399551 3.741053 4.163776 3.604010 8 O 2.462297 1.405548 2.446237 3.065061 3.603087 9 O 2.952749 2.470209 1.426011 2.361219 2.985120 10 O 3.525788 2.945161 2.362830 1.431563 2.445533 11 O 1.424428 2.450044 2.883048 2.458203 1.431354 12 O 3.896635 4.959699 4.653906 3.806545 2.428080 13 P 3.984340 5.358505 5.465394 4.909376 3.435378 14 O 4.193306 5.627694 6.007906 5.345999 3.817750 15 O 3.518265 4.904155 5.175929 5.053760 3.785215 16 O 5.577548 6.913276 6.869940 6.202559 4.761673 17 P 2.629855 3.931895 5.119620 5.364715 4.423705 18 O 3.802583 4.764224 6.163815 6.614907 5.861293 19 O 3.039189 4.338005 5.300362 5.710209 4.766599 20 O 3.375143 4.776988 5.783340 5.629732 4.426508 21 H 1.096522 2.164196 2.758612 3.278050 2.717401 22 H 2.136162 1.097743 2.174756 3.478653 3.906593 23 H 3.441933 2.162235 1.097956 2.150456 3.483606 24 H 3.840275 3.477521 2.155497 1.099247 2.171414 25 H 3.286125 3.823741 3.462905 2.148603 1.097772 26 H 4.050549 4.520039 3.611876 2.747181 2.166763 27 H 2.885763 3.656894 3.213330 3.007726 2.199573 28 H 2.721092 1.928826 2.510608 2.615242 3.179649 29 H 3.315934 2.659335 1.960417 3.218209 3.865330 30 H 4.081284 3.770762 3.221497 1.969899 2.557289 31 H 3.665470 5.133517 5.758722 5.273851 3.831037 32 H 6.069371 7.488272 7.598114 6.965868 5.477243 33 H 4.446576 5.430106 6.831098 7.138142 6.311754 34 H 3.121003 4.523857 5.229548 5.453201 4.360230 6 7 8 9 10 6 C 0.000000 7 O 4.340652 0.000000 8 O 4.856874 2.795075 0.000000 9 O 3.037663 4.269982 3.694815 0.000000 10 O 3.808980 4.508629 2.768817 3.578792 0.000000 11 O 2.466356 2.275794 2.995108 3.471475 2.981188 12 O 1.442870 4.805431 5.825197 4.438663 4.796847 13 P 2.662271 4.486947 6.237737 5.218597 5.840861 14 O 3.640502 4.314501 6.197421 6.105182 5.938647 15 O 2.984677 3.936446 5.964882 4.725340 6.118833 16 O 3.746959 6.075521 7.813045 6.479637 7.159722 17 P 4.801964 1.621691 4.401418 5.387900 5.828052 18 O 6.349714 2.474220 4.975920 6.515443 6.912344 19 O 4.673276 2.563501 5.197578 5.142178 6.497069 20 O 4.809527 2.633658 5.094441 6.136939 5.980312 21 H 2.859631 2.058676 3.381356 2.644511 4.239386 22 H 4.607707 2.676067 2.013316 2.681057 3.951137 23 H 4.305925 4.539914 2.600786 2.096608 2.494591 24 H 2.703326 5.181258 4.070524 2.511604 2.086830 25 H 2.113995 4.264467 4.196886 4.009686 2.557893 26 H 1.093121 5.339006 5.474252 3.202710 3.980605 27 H 1.090007 4.088154 4.855624 2.573577 4.342017 28 H 4.596245 3.204085 0.975202 3.878683 1.979142 29 H 3.901032 4.464449 3.889706 0.969834 4.291858 30 H 3.896114 5.004693 3.554632 4.306072 0.970241 31 H 3.929194 3.513772 5.612906 5.975381 5.769147 32 H 4.595705 6.367243 8.328347 7.263222 7.848274 33 H 6.874195 3.091880 5.470034 7.283395 7.308297 34 H 4.004540 3.033979 5.501291 4.930426 6.370310 11 12 13 14 15 11 O 0.000000 12 O 2.984784 0.000000 13 P 3.321409 1.603508 0.000000 14 O 3.324322 2.600854 1.582075 0.000000 15 O 3.429121 2.583212 1.499269 2.608283 0.000000 16 O 4.868227 2.444322 1.608944 2.493681 2.630440 17 P 3.093001 4.830426 3.986429 3.618909 3.354920 18 O 4.476106 6.432138 5.535064 5.047358 4.811054 19 O 3.721448 4.723831 3.727682 3.919206 2.580876 20 O 3.172775 4.449257 3.482785 2.576021 3.397074 21 H 2.076367 3.643685 3.616866 4.189308 2.835475 22 H 3.365094 5.710253 5.956841 6.319023 5.247224 23 H 3.844893 5.663165 6.547392 7.049076 6.269407 24 H 3.387445 3.958879 5.282874 5.910354 5.502675 25 H 1.998923 2.485389 3.602534 3.697434 4.328138 26 H 3.397212 2.028498 3.482458 4.526759 3.889830 27 H 2.729783 2.090432 2.776949 3.959945 2.524307 28 H 2.759912 5.505663 6.076271 5.952967 6.039813 29 H 4.132784 5.253332 5.866570 6.764907 5.163544 30 H 3.219776 4.664535 5.789819 5.768275 6.300488 31 H 2.974755 3.201026 2.193325 1.014828 2.705945 32 H 5.389933 3.283464 2.147660 2.529456 3.023798 33 H 4.895764 6.816751 5.864147 5.124957 5.330195 34 H 3.527931 3.905133 2.830240 3.284735 1.588432 16 17 18 19 20 16 O 0.000000 17 P 5.423013 0.000000 18 O 6.894295 1.601813 0.000000 19 O 5.011341 1.582768 2.510667 0.000000 20 O 4.770834 1.497371 2.586994 2.615657 0.000000 21 H 5.134092 2.790284 4.036575 2.581670 3.651915 22 H 7.498421 4.126199 4.707152 4.309823 5.234804 23 H 7.932962 6.025345 6.925635 6.267842 6.730281 24 H 6.382823 6.303256 7.612856 6.488761 6.528102 25 H 4.754174 4.949546 6.386705 5.471355 4.632656 26 H 4.242111 5.886602 7.421783 5.707628 5.884640 27 H 3.914089 4.502397 5.990571 4.070689 4.793574 28 H 7.602082 4.715561 5.454058 5.607572 5.138224 29 H 7.139416 5.597712 6.551710 5.233822 6.538832 30 H 6.994006 6.168802 7.322260 6.908420 6.086432 31 H 3.368483 2.704931 4.076587 3.270237 1.565604 32 H 0.971481 5.491093 6.850498 5.112850 4.700322 33 H 7.152215 2.135913 0.971151 3.244962 2.565552 34 H 4.053226 2.160937 3.396298 1.009840 2.730750 21 22 23 24 25 21 H 0.000000 22 H 2.416486 0.000000 23 H 3.777531 2.557447 0.000000 24 H 4.024443 4.293384 2.526198 0.000000 25 H 3.704389 4.857353 4.247382 2.594972 0.000000 26 H 3.773882 5.242612 4.439874 2.403941 2.527386 27 H 2.259549 4.160153 4.245128 3.179313 3.044003 28 H 3.704631 2.810836 2.674107 3.624571 3.566920 29 H 2.921942 2.460435 2.341261 3.407649 4.915727 30 H 4.793666 4.822893 3.427496 2.393953 2.243000 31 H 3.784192 5.767037 6.779894 5.995512 3.842267 32 H 5.663152 8.045369 8.675655 7.230188 5.430159 33 H 4.792781 5.483639 7.583681 8.159212 6.696003 34 H 2.496705 4.641599 6.270166 6.119540 5.026824 26 27 28 29 30 26 H 0.000000 27 H 1.772373 0.000000 28 H 5.142984 4.812674 0.000000 29 H 4.106092 3.272073 4.279518 0.000000 30 H 3.995774 4.630445 2.664855 5.102492 0.000000 31 H 4.929974 4.120382 5.457537 6.551597 5.701947 32 H 5.168928 4.725003 8.140784 7.884176 7.667570 33 H 7.956713 6.631159 5.845479 7.387519 7.625039 34 H 5.014152 3.409975 5.785163 5.148265 6.700730 31 32 33 34 31 H 0.000000 32 H 3.354821 0.000000 33 H 4.124668 7.011146 0.000000 34 H 2.858874 4.212377 4.022710 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.004606 0.797629 0.284821 2 6 0 2.522040 0.937037 0.459052 3 6 0 3.105105 -0.469852 0.739791 4 6 0 2.685256 -1.458405 -0.359189 5 6 0 1.163936 -1.441139 -0.613463 6 6 0 0.334907 -2.260484 0.383276 7 8 0 0.466758 2.053756 -0.076302 8 8 0 3.161526 1.557471 -0.628002 9 8 0 2.616783 -1.022282 1.960393 10 8 0 3.396046 -1.048938 -1.532427 11 8 0 0.673994 -0.104969 -0.766372 12 8 0 -0.962401 -2.532912 -0.186505 13 15 0 -2.207059 -1.547617 0.039891 14 8 0 -2.532861 -0.791084 -1.310839 15 8 0 -2.041688 -0.675542 1.248172 16 8 0 -3.383938 -2.641156 0.128377 17 15 0 -1.136671 2.291801 -0.029053 18 8 0 -1.186845 3.892492 0.003763 19 8 0 -1.605655 1.862399 1.420368 20 8 0 -1.901537 1.702603 -1.173582 21 1 0 0.555141 0.462861 1.227303 22 1 0 2.694122 1.582498 1.330147 23 1 0 4.200652 -0.397204 0.737118 24 1 0 2.993865 -2.469386 -0.057491 25 1 0 0.983730 -1.897204 -1.595621 26 1 0 0.795768 -3.239634 0.537506 27 1 0 0.230759 -1.769857 1.351033 28 1 0 3.171817 0.909605 -1.356825 29 1 0 2.911443 -0.456071 2.690570 30 1 0 3.096996 -1.588684 -2.281168 31 1 0 -2.236475 0.179499 -1.311730 32 1 0 -4.232432 -2.242394 -0.126225 33 1 0 -1.610879 4.224744 -0.804283 34 1 0 -1.895087 0.895036 1.435017 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3591988 0.2786068 0.1881893 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2358.6002043048 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.60788762 A.U. after 11 cycles Convg = 0.5302D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.019262852 RMS 0.003283707 Step number 46 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-5.90D-01 RLast= 1.71D-01 DXMaxT set to 2.04D-01 Eigenvalues --- 0.00099 0.00249 0.00609 0.00772 0.00923 Eigenvalues --- 0.01068 0.01137 0.01248 0.01465 0.01592 Eigenvalues --- 0.03049 0.03692 0.04045 0.04077 0.04603 Eigenvalues --- 0.04782 0.04951 0.05106 0.05385 0.05580 Eigenvalues --- 0.05784 0.06037 0.06134 0.06567 0.06733 Eigenvalues --- 0.07095 0.07273 0.07353 0.07783 0.09139 Eigenvalues --- 0.09997 0.10687 0.11839 0.11920 0.13434 Eigenvalues --- 0.13834 0.14462 0.14708 0.15286 0.15883 Eigenvalues --- 0.15967 0.16033 0.16083 0.16247 0.16367 Eigenvalues --- 0.16576 0.17199 0.17648 0.17987 0.18227 Eigenvalues --- 0.19188 0.20155 0.21780 0.22111 0.23456 Eigenvalues --- 0.25189 0.25527 0.26348 0.27063 0.27400 Eigenvalues --- 0.28009 0.29133 0.29526 0.34119 0.34312 Eigenvalues --- 0.34342 0.34386 0.34411 0.34414 0.34847 Eigenvalues --- 0.37158 0.38811 0.41390 0.41680 0.42508 Eigenvalues --- 0.47645 0.51389 0.51465 0.51650 0.56689 Eigenvalues --- 0.58408 0.64610 0.75412 0.77137 0.78781 Eigenvalues --- 0.81506 0.84573 0.89164 0.94642 0.99613 Eigenvalues --- 1.00182 1.01701 1.02879 1.08954 1.75370 Eigenvalues --- 9.159521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.08541 -0.01168 -1.66718 0.32090 1.89275 DIIS coeff's: -2.29335 0.45171 0.05123 0.17021 Cosine: 0.930 > 0.410 Length: 1.495 GDIIS step was calculated using 9 of the last 16 vectors. Maximum step size ( 0.204) exceeded in Quadratic search. -- Step size scaled by 0.356 Iteration 1 RMS(Cart)= 0.02227424 RMS(Int)= 0.00084202 Iteration 2 RMS(Cart)= 0.00095785 RMS(Int)= 0.00000559 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000552 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000552 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89837 -0.00083 0.00038 -0.00009 0.00028 2.89865 R2 2.67084 0.00295 -0.00021 -0.00035 -0.00057 2.67027 R3 2.69178 0.00644 0.00042 0.00019 0.00060 2.69238 R4 2.07213 0.00003 0.00010 -0.00004 0.00006 2.07219 R5 2.92640 -0.00197 -0.00018 0.00008 -0.00010 2.92630 R6 2.65610 -0.00010 -0.00026 0.00004 -0.00022 2.65588 R7 2.07443 0.00007 0.00001 0.00008 0.00009 2.07453 R8 2.90383 -0.00202 -0.00034 0.00001 -0.00033 2.90350 R9 2.69477 -0.00016 -0.00002 -0.00012 -0.00014 2.69463 R10 2.07484 0.00003 -0.00002 0.00003 0.00001 2.07485 R11 2.91494 0.00089 0.00001 -0.00004 -0.00003 2.91491 R12 2.70526 0.00014 -0.00005 0.00006 0.00001 2.70527 R13 2.07728 -0.00005 -0.00011 0.00001 -0.00011 2.07717 R14 2.89819 0.00298 -0.00003 -0.00019 -0.00022 2.89797 R15 2.70487 0.00629 0.00093 -0.00022 0.00070 2.70557 R16 2.07449 0.00002 -0.00010 -0.00000 -0.00011 2.07438 R17 2.72663 0.00175 0.00080 -0.00023 0.00056 2.72719 R18 2.06570 -0.00002 -0.00018 0.00003 -0.00015 2.06555 R19 2.05982 -0.00014 -0.00020 0.00012 -0.00008 2.05974 R20 3.06455 -0.00156 -0.00103 -0.00033 -0.00135 3.06320 R21 1.84286 -0.00006 0.00006 -0.00003 0.00003 1.84290 R22 1.83272 -0.00000 0.00001 0.00000 0.00001 1.83274 R23 1.83349 -0.00004 0.00001 -0.00005 -0.00003 1.83346 R24 3.03019 -0.00259 0.00081 0.00025 0.00106 3.03125 R25 2.98969 -0.00278 0.00053 -0.00006 0.00048 2.99017 R26 2.83321 -0.00008 -0.00058 -0.00008 -0.00066 2.83255 R27 3.04046 -0.00170 0.00001 -0.00046 -0.00045 3.04001 R28 1.91775 0.00004 0.00056 -0.00045 0.00011 1.91786 R29 1.83583 -0.00013 -0.00001 -0.00012 -0.00013 1.83571 R30 3.02699 -0.00143 -0.00004 -0.00029 -0.00033 3.02666 R31 2.99100 -0.00264 -0.00008 -0.00016 -0.00024 2.99076 R32 2.82962 -0.00120 0.00023 -0.00008 0.00015 2.82977 R33 1.83521 -0.00009 -0.00007 -0.00001 -0.00009 1.83512 R34 1.90832 0.00014 0.00021 -0.00045 -0.00024 1.90808 A1 1.90154 -0.01135 -0.00094 -0.00016 -0.00110 1.90044 A2 1.95095 -0.00060 0.00057 -0.00021 0.00037 1.95132 A3 1.91309 0.00073 0.00003 0.00020 0.00023 1.91332 A4 1.86114 0.00822 0.00078 -0.00020 0.00057 1.86171 A5 1.91237 0.00359 -0.00025 0.00030 0.00005 1.91241 A6 1.92379 -0.00049 -0.00021 0.00008 -0.00013 1.92366 A7 1.88654 0.00245 0.00028 0.00017 0.00045 1.88699 A8 1.98493 -0.00116 0.00017 -0.00062 -0.00044 1.98449 A9 1.87411 -0.00044 -0.00053 0.00012 -0.00041 1.87369 A10 1.94973 -0.00078 0.00030 0.00034 0.00064 1.95037 A11 1.90848 -0.00067 -0.00008 -0.00024 -0.00032 1.90817 A12 1.85756 0.00052 -0.00021 0.00023 0.00002 1.85758 A13 1.93043 -0.00087 -0.00039 0.00053 0.00015 1.93057 A14 1.95864 0.00122 -0.00004 -0.00015 -0.00019 1.95844 A15 1.89140 -0.00068 0.00037 -0.00011 0.00026 1.89165 A16 1.84355 0.00013 -0.00004 -0.00028 -0.00031 1.84324 A17 1.88962 0.00028 0.00009 0.00004 0.00013 1.88975 A18 1.94916 -0.00009 -0.00001 -0.00002 -0.00003 1.94914 A19 1.96077 0.00307 -0.00011 -0.00003 -0.00013 1.96064 A20 1.84052 -0.00168 0.00012 0.00010 0.00022 1.84073 A21 1.89512 -0.00040 0.00021 -0.00011 0.00009 1.89521 A22 1.92985 0.00018 0.00011 0.00026 0.00036 1.93021 A23 1.90967 -0.00169 -0.00030 -0.00006 -0.00037 1.90930 A24 1.92687 0.00055 -0.00000 -0.00016 -0.00016 1.92672 A25 2.00426 -0.00682 0.00001 -0.00017 -0.00016 2.00410 A26 1.94513 -0.00315 -0.00025 0.00009 -0.00015 1.94497 A27 1.88045 0.00082 -0.00045 0.00028 -0.00017 1.88028 A28 1.96396 0.01025 0.00022 -0.00040 -0.00018 1.96378 A29 1.84500 -0.00038 0.00018 0.00018 0.00037 1.84537 A30 1.80910 -0.00030 0.00031 0.00009 0.00039 1.80949 A31 1.90736 0.01196 0.00162 0.00101 0.00263 1.90999 A32 1.92020 -0.00402 0.00063 -0.00034 0.00028 1.92049 A33 1.96947 -0.00129 0.00054 -0.00005 0.00050 1.96997 A34 1.83968 -0.00726 -0.00221 0.00022 -0.00199 1.83770 A35 1.92803 -0.00114 -0.00056 -0.00091 -0.00146 1.92657 A36 1.89463 0.00118 -0.00022 0.00006 -0.00016 1.89447 A37 2.09356 0.01926 0.00057 0.00081 0.00138 2.09494 A38 1.86456 -0.00001 0.00049 0.00009 0.00058 1.86514 A39 1.89044 0.00000 -0.00005 -0.00003 -0.00007 1.89036 A40 1.89684 0.00006 0.00035 -0.00004 0.00031 1.89715 A41 2.01888 -0.00050 -0.00027 0.00018 -0.00008 2.01879 A42 2.12484 0.01610 -0.00055 -0.00038 -0.00094 2.12391 A43 1.91042 0.00125 0.00523 0.00050 0.00573 1.91615 A44 1.96663 0.00021 -0.00290 -0.00047 -0.00338 1.96325 A45 1.72936 -0.00357 -0.00363 -0.00003 -0.00365 1.72571 A46 2.01821 0.00191 -0.00121 0.00070 -0.00048 2.01772 A47 1.79397 -0.00104 -0.00218 -0.00116 -0.00333 1.79064 A48 2.01717 0.00043 0.00470 0.00033 0.00503 2.02220 A49 1.98007 0.00200 0.00140 0.00095 0.00235 1.98242 A50 1.92353 0.00072 0.00037 -0.00012 0.00024 1.92377 A51 1.75001 -0.00058 -0.00129 0.00003 -0.00126 1.74875 A52 1.85441 0.00079 0.00036 -0.00033 0.00003 1.85444 A53 2.00979 0.00006 0.00113 -0.00009 0.00104 2.01083 A54 1.81632 -0.00110 0.00273 0.00028 0.00301 1.81934 A55 1.97455 -0.00193 -0.00181 0.00015 -0.00166 1.97289 A56 2.02846 0.00232 -0.00096 -0.00001 -0.00097 2.02749 A57 1.91613 0.00019 -0.00178 0.00029 -0.00149 1.91464 A58 1.93702 0.00079 0.00033 0.00026 0.00059 1.93761 D1 -3.06202 -0.00146 0.00032 0.00094 0.00126 -3.06076 D2 -0.88630 -0.00142 0.00105 0.00108 0.00212 -0.88418 D3 1.16397 -0.00174 0.00054 0.00108 0.00162 1.16559 D4 -1.00967 0.00115 0.00103 0.00046 0.00149 -1.00817 D5 1.16605 0.00119 0.00176 0.00060 0.00236 1.16841 D6 -3.06686 0.00087 0.00126 0.00060 0.00185 -3.06501 D7 1.12872 0.00063 0.00118 0.00056 0.00174 1.13045 D8 -2.97875 0.00067 0.00190 0.00069 0.00260 -2.97615 D9 -0.92848 0.00036 0.00140 0.00069 0.00210 -0.92638 D10 -2.91992 0.00276 -0.00144 0.00143 -0.00001 -2.91992 D11 1.25490 0.00499 -0.00206 0.00189 -0.00017 1.25473 D12 -0.82702 -0.00110 -0.00212 0.00176 -0.00037 -0.82738 D13 1.03581 -0.00194 -0.00151 0.00027 -0.00124 1.03457 D14 3.11226 -0.01096 -0.00184 -0.00017 -0.00201 3.11025 D15 -1.09645 -0.00212 -0.00180 0.00011 -0.00169 -1.09814 D16 0.94756 0.00002 0.00020 -0.00074 -0.00053 0.94703 D17 -1.10629 -0.00035 0.00053 -0.00065 -0.00012 -1.10640 D18 3.01639 -0.00057 0.00031 -0.00045 -0.00013 3.01626 D19 -1.24901 0.00025 -0.00043 -0.00030 -0.00073 -1.24974 D20 2.98033 -0.00012 -0.00011 -0.00021 -0.00032 2.98001 D21 0.81982 -0.00033 -0.00032 -0.00001 -0.00033 0.81949 D22 2.98258 0.00050 -0.00031 -0.00064 -0.00095 2.98164 D23 0.92873 0.00013 0.00002 -0.00055 -0.00053 0.92820 D24 -1.23177 -0.00008 -0.00020 -0.00035 -0.00055 -1.23232 D25 -1.27985 -0.00099 -0.00334 0.00069 -0.00266 -1.28251 D26 0.86153 0.00079 -0.00261 0.00071 -0.00190 0.85963 D27 2.94350 -0.00013 -0.00266 0.00075 -0.00191 2.94159 D28 -0.88960 -0.00194 -0.00172 0.00098 -0.00075 -0.89035 D29 1.21382 -0.00106 -0.00158 0.00134 -0.00024 1.21358 D30 -3.00416 -0.00151 -0.00142 0.00116 -0.00027 -3.00442 D31 1.23358 -0.00087 -0.00201 0.00092 -0.00109 1.23249 D32 -2.94619 0.00001 -0.00187 0.00129 -0.00058 -2.94677 D33 -0.88098 -0.00044 -0.00171 0.00110 -0.00061 -0.88159 D34 -2.95951 -0.00077 -0.00200 0.00077 -0.00123 -2.96073 D35 -0.85609 0.00011 -0.00186 0.00114 -0.00072 -0.85681 D36 1.20912 -0.00034 -0.00170 0.00095 -0.00074 1.20837 D37 -1.10036 -0.00006 0.00005 0.00088 0.00093 -1.09943 D38 3.07797 0.00023 0.00057 0.00050 0.00106 3.07903 D39 1.02754 -0.00013 0.00048 0.00062 0.00111 1.02865 D40 -1.41156 -0.00374 0.00166 0.00009 0.00175 -1.40981 D41 0.84774 0.00181 0.00175 -0.00054 0.00121 0.84895 D42 2.82131 0.00029 0.00173 -0.00023 0.00150 2.82281 D43 2.82060 -0.00370 0.00151 -0.00019 0.00132 2.82192 D44 -1.20328 0.00184 0.00160 -0.00082 0.00078 -1.20251 D45 0.77029 0.00032 0.00158 -0.00051 0.00107 0.77135 D46 0.69463 -0.00339 0.00164 -0.00012 0.00153 0.69616 D47 2.95394 0.00215 0.00173 -0.00075 0.00098 2.95492 D48 -1.35568 0.00063 0.00171 -0.00044 0.00127 -1.35441 D49 -3.04327 -0.00120 -0.00613 0.00206 -0.00408 -3.04735 D50 -0.91970 0.00157 -0.00613 0.00222 -0.00390 -0.92360 D51 1.19611 -0.00007 -0.00644 0.00221 -0.00423 1.19188 D52 -2.81395 0.00688 0.01160 -0.00183 0.00977 -2.80418 D53 -0.80195 0.00270 0.01020 -0.00118 0.00903 -0.79291 D54 1.31683 0.00046 0.01073 -0.00137 0.00937 1.32620 D55 1.21927 0.00803 0.01174 -0.00143 0.01030 1.22957 D56 -3.05192 0.00385 0.01035 -0.00078 0.00956 -3.04235 D57 -0.93314 0.00161 0.01088 -0.00098 0.00990 -0.92324 D58 -0.74364 0.00372 0.01117 -0.00145 0.00972 -0.73392 D59 1.26837 -0.00046 0.00978 -0.00080 0.00898 1.27735 D60 -2.89605 -0.00270 0.01031 -0.00099 0.00932 -2.88673 D61 -0.92944 0.00118 0.00013 -0.00032 -0.00019 -0.92963 D62 1.35089 -0.00214 0.00011 -0.00082 -0.00071 1.35017 D63 -2.94734 0.00183 0.00060 -0.00074 -0.00014 -2.94748 D64 -1.58241 -0.00412 0.02277 -0.00049 0.02229 -1.56012 D65 2.63772 -0.00144 0.02245 -0.00072 0.02172 2.65945 D66 0.59438 0.00181 0.02421 -0.00047 0.02375 0.61813 D67 2.80894 0.00043 -0.00415 -0.00024 -0.00440 2.80454 D68 0.92284 0.00160 -0.00674 -0.00046 -0.00720 0.91564 D69 -1.34938 -0.00226 -0.00664 -0.00009 -0.00673 -1.35611 D70 1.89674 0.00408 -0.03258 0.00274 -0.02986 1.86688 D71 -0.37501 0.00027 -0.03304 0.00174 -0.03129 -0.40630 D72 -2.51701 0.00180 -0.03508 0.00159 -0.03348 -2.55049 D73 -1.83787 -0.00246 -0.02180 0.00002 -0.02179 -1.85966 D74 0.40567 0.00054 -0.02216 0.00040 -0.02175 0.38392 D75 2.61986 0.00153 -0.01858 0.00038 -0.01818 2.60168 D76 -2.70213 -0.00029 0.08803 0.00794 0.09596 -2.60617 D77 -0.73912 -0.00035 0.09183 0.00816 0.10002 -0.63910 D78 1.47574 0.00158 0.09171 0.00838 0.10006 1.57580 D79 2.01435 -0.00037 0.03765 0.00390 0.04156 2.05591 D80 -2.35264 -0.00002 0.03839 0.00363 0.04202 -2.31062 D81 -0.13534 0.00087 0.03802 0.00391 0.04193 -0.09342 D82 -1.61877 -0.00079 -0.00344 0.00296 -0.00048 -1.61925 D83 2.82599 -0.00002 -0.00316 0.00293 -0.00023 2.82576 D84 0.64270 0.00182 -0.00233 0.00254 0.00021 0.64291 Item Value Threshold Converged? Maximum Force 0.019263 0.002500 NO RMS Force 0.003284 0.001667 NO Maximum Displacement 0.212718 0.010000 NO RMS Displacement 0.022330 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533901 0.000000 3 C 2.495599 1.548533 0.000000 4 C 2.886335 2.536535 1.536467 0.000000 5 C 2.418040 2.941409 2.557630 1.542505 0.000000 6 C 3.131918 3.873546 3.316240 2.591805 1.533538 7 O 1.413046 2.398496 3.740454 4.163147 3.604607 8 O 2.461973 1.405433 2.446628 3.066042 3.604642 9 O 2.953121 2.469944 1.425937 2.360742 2.983801 10 O 3.525625 2.945211 2.362887 1.431570 2.445831 11 O 1.424748 2.450738 2.883382 2.458365 1.431726 12 O 3.906478 4.966212 4.655999 3.806651 2.430482 13 P 3.986413 5.359891 5.466558 4.902695 3.424956 14 O 4.181051 5.610618 5.989135 5.318605 3.790826 15 O 3.526810 4.916454 5.189867 5.059021 3.782979 16 O 5.581483 6.917974 6.876836 6.198706 4.752677 17 P 2.630010 3.930958 5.120171 5.365667 4.426229 18 O 3.800282 4.759372 6.160208 6.613199 5.862581 19 O 3.036286 4.336769 5.299343 5.707215 4.762232 20 O 3.379831 4.779654 5.789218 5.636960 4.436689 21 H 1.096556 2.164520 2.760269 3.279696 2.718490 22 H 2.136018 1.097792 2.174510 3.478377 3.906288 23 H 3.442446 2.162386 1.097962 2.150403 3.483556 24 H 3.840823 3.477451 2.155369 1.099191 2.171089 25 H 3.286835 3.824479 3.462725 2.148423 1.097716 26 H 4.047027 4.513685 3.603838 2.743736 2.166805 27 H 2.882729 3.656421 3.216680 3.012064 2.199784 28 H 2.722347 1.929131 2.510898 2.616759 3.182908 29 H 3.315520 2.658568 1.960307 3.217800 3.863834 30 H 4.083544 3.772438 3.221762 1.970099 2.559543 31 H 3.660704 5.125474 5.750770 5.260540 3.819018 32 H 6.072731 7.489771 7.598911 6.938265 5.441605 33 H 4.458875 5.445661 6.845853 7.154994 6.327246 34 H 3.120105 4.525268 5.231794 5.451895 4.355970 6 7 8 9 10 6 C 0.000000 7 O 4.341412 0.000000 8 O 4.857067 2.792263 0.000000 9 O 3.034582 4.270056 3.694827 0.000000 10 O 3.809198 4.506891 2.770176 3.578625 0.000000 11 O 2.466410 2.276296 2.996527 3.471087 2.981174 12 O 1.443168 4.818808 5.832852 4.438473 4.797643 13 P 2.662330 4.490088 6.233781 5.226730 5.828149 14 O 3.631724 4.306761 6.172293 6.096475 5.901779 15 O 2.986412 3.942900 5.971811 4.745766 6.119235 16 O 3.753652 6.077709 7.809109 6.498098 7.145775 17 P 4.806274 1.620976 4.397906 5.389861 5.826979 18 O 6.352077 2.472233 4.968867 6.512715 6.909304 19 O 4.669213 2.562852 5.194814 5.142346 6.492999 20 O 4.824105 2.633981 5.092881 6.145334 5.983628 21 H 2.859827 2.058475 3.381092 2.646306 4.240362 22 H 4.605381 2.675366 2.013271 2.680268 3.951415 23 H 4.304457 4.539055 2.601492 2.096528 2.495118 24 H 2.703196 5.180961 4.071356 2.511386 2.086682 25 H 2.114136 4.265459 4.199463 4.008173 2.558519 26 H 1.093041 5.337133 5.470805 3.190608 3.979800 27 H 1.089967 4.084396 4.855641 2.577569 4.345189 28 H 4.598515 3.202940 0.975220 3.879009 1.980317 29 H 3.897419 4.463757 3.889147 0.969842 4.291885 30 H 3.898102 5.006038 3.557942 4.305782 0.970224 31 H 3.930246 3.510795 5.597901 5.974846 5.748040 32 H 4.591800 6.370365 8.308056 7.291531 7.797036 33 H 6.883674 3.106736 5.490224 7.292904 7.329095 34 H 4.001818 3.033909 5.500062 4.935361 6.366869 11 12 13 14 15 11 O 0.000000 12 O 2.993417 0.000000 13 P 3.311535 1.604066 0.000000 14 O 3.297851 2.606778 1.582328 0.000000 15 O 3.424696 2.580491 1.498919 2.607811 0.000000 16 O 4.857633 2.440754 1.608705 2.490371 2.634096 17 P 3.094204 4.849455 3.996268 3.628604 3.359426 18 O 4.477046 6.451013 5.546594 5.061277 4.817308 19 O 3.716149 4.731947 3.738936 3.934922 2.587730 20 O 3.179868 4.479254 3.493422 2.589557 3.396070 21 H 2.076576 3.653594 3.627586 4.188958 2.852500 22 H 3.365478 5.716389 5.962659 6.308423 5.264184 23 H 3.845489 5.664259 6.547716 7.027794 6.283866 24 H 3.387526 3.955232 5.277502 5.885117 5.509535 25 H 1.999495 2.485030 3.582505 3.659918 4.317473 26 H 3.397066 2.027202 3.485783 4.521626 3.893028 27 H 2.726265 2.089631 2.781851 3.954982 2.530330 28 H 2.763182 5.514221 6.069802 5.923464 6.044511 29 H 4.131960 5.253568 5.877385 6.759480 5.187114 30 H 3.222553 4.665923 5.774741 5.729397 6.298222 31 H 2.960295 3.217318 2.195173 1.014887 2.703774 32 H 5.357379 3.260754 2.147562 2.489619 3.068227 33 H 4.911798 6.838448 5.866889 5.133394 5.321917 34 H 3.521791 3.911673 2.842087 3.300614 1.595284 16 17 18 19 20 16 O 0.000000 17 P 5.430076 0.000000 18 O 6.903856 1.601638 0.000000 19 O 5.025502 1.582640 2.513378 0.000000 20 O 4.772826 1.497452 2.585494 2.614825 0.000000 21 H 5.149813 2.791229 4.033813 2.578774 3.658892 22 H 7.509563 4.124960 4.700888 4.310025 5.236551 23 H 7.938973 6.025249 6.920916 6.267244 6.734868 24 H 6.382032 6.305075 7.611690 6.486404 6.537019 25 H 4.730937 4.952202 6.389542 5.466095 4.642724 26 H 4.255404 5.889746 7.422112 5.701714 5.900607 27 H 3.930170 4.499936 5.985576 4.060891 4.800097 28 H 7.593892 4.714250 5.449952 5.605588 5.139367 29 H 7.162072 5.598466 6.547013 5.234344 6.545393 30 H 6.974702 6.171142 7.323602 6.906239 6.093584 31 H 3.362585 2.715174 4.089545 3.283481 1.579112 32 H 0.971414 5.508961 6.876161 5.167886 4.689931 33 H 7.145930 2.134699 0.971105 3.233365 2.559570 34 H 4.068590 2.161136 3.398510 1.009712 2.730134 21 22 23 24 25 21 H 0.000000 22 H 2.415739 0.000000 23 H 3.779044 2.557601 0.000000 24 H 4.026611 4.293016 2.525897 0.000000 25 H 3.705298 4.857643 4.247523 2.593954 0.000000 26 H 3.769816 5.233841 4.431647 2.400043 2.531424 27 H 2.256556 4.158406 4.249147 3.186306 3.043473 28 H 3.706212 2.810961 2.673766 3.625654 3.571284 29 H 2.922393 2.458972 2.341497 3.407649 4.914196 30 H 4.796632 4.824496 3.427322 2.392467 2.245880 31 H 3.788541 5.763472 6.770053 5.984335 3.823751 32 H 5.695010 8.065718 8.673100 7.206108 5.361588 33 H 4.797275 5.495889 7.600072 8.174986 6.714213 34 H 2.498472 4.645301 6.272870 6.119367 5.020026 26 27 28 29 30 26 H 0.000000 27 H 1.772173 0.000000 28 H 5.142680 4.814926 0.000000 29 H 4.093316 3.274222 4.279209 0.000000 30 H 3.998216 4.634639 2.668572 5.102400 0.000000 31 H 4.933464 4.120372 5.440192 6.552757 5.680924 32 H 5.168824 4.751650 8.105040 7.925789 7.600072 33 H 7.965954 6.629797 5.869137 7.394392 7.650023 34 H 5.010804 3.403012 5.784077 5.154346 6.698148 31 32 33 34 31 H 0.000000 32 H 3.322717 0.000000 33 H 4.132613 7.008395 0.000000 34 H 2.870659 4.272552 4.009984 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.005374 0.798367 0.283959 2 6 0 2.524311 0.935549 0.447858 3 6 0 3.106958 -0.470821 0.731758 4 6 0 2.678033 -1.464324 -0.358979 5 6 0 1.154893 -1.446555 -0.601980 6 6 0 0.332468 -2.257954 0.406478 7 8 0 0.469497 2.053785 -0.081362 8 8 0 3.157347 1.550391 -0.645978 9 8 0 2.625640 -1.016144 1.958238 10 8 0 3.380983 -1.062185 -1.539461 11 8 0 0.665662 -0.110267 -0.759540 12 8 0 -0.966027 -2.545665 -0.153761 13 15 0 -2.207570 -1.548878 0.041213 14 8 0 -2.510762 -0.798535 -1.318501 15 8 0 -2.053552 -0.670105 1.245703 16 8 0 -3.390459 -2.636796 0.112888 17 15 0 -1.131846 2.299287 -0.026659 18 8 0 -1.172375 3.900128 0.003547 19 8 0 -1.596336 1.870644 1.424293 20 8 0 -1.906095 1.714902 -1.167445 21 1 0 0.560809 0.470801 1.231323 22 1 0 2.702801 1.584652 1.315010 23 1 0 4.202601 -0.400236 0.721596 24 1 0 2.987308 -2.474157 -0.054336 25 1 0 0.966910 -1.908734 -1.579749 26 1 0 0.797979 -3.233140 0.570952 27 1 0 0.228193 -1.756869 1.368803 28 1 0 3.163988 0.899051 -1.371765 29 1 0 2.925286 -0.446197 2.683474 30 1 0 3.078657 -1.607825 -2.282570 31 1 0 -2.227664 0.176065 -1.316341 32 1 0 -4.213221 -2.262197 -0.242616 33 1 0 -1.632013 4.230907 -0.785353 34 1 0 -1.890811 0.904950 1.439732 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3580420 0.2790907 0.1881141 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2358.1414152409 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.60808242 A.U. after 11 cycles Convg = 0.4414D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.014067309 RMS 0.002338686 Step number 47 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 2.04D-01 DXMaxT set to 2.88D-01 Eigenvalues --- 0.00115 0.00255 0.00607 0.00761 0.00909 Eigenvalues --- 0.01068 0.01120 0.01247 0.01459 0.01535 Eigenvalues --- 0.03028 0.03677 0.04043 0.04102 0.04598 Eigenvalues --- 0.04785 0.04950 0.05105 0.05388 0.05585 Eigenvalues --- 0.05778 0.06050 0.06095 0.06569 0.06734 Eigenvalues --- 0.07083 0.07274 0.07347 0.07747 0.09144 Eigenvalues --- 0.10012 0.10700 0.11808 0.11938 0.13357 Eigenvalues --- 0.13859 0.14444 0.14708 0.15280 0.15860 Eigenvalues --- 0.15934 0.16035 0.16078 0.16163 0.16392 Eigenvalues --- 0.16542 0.17200 0.17594 0.17937 0.18338 Eigenvalues --- 0.19159 0.20142 0.21791 0.22204 0.23393 Eigenvalues --- 0.24946 0.25623 0.26343 0.26849 0.27105 Eigenvalues --- 0.27839 0.28806 0.29727 0.34129 0.34312 Eigenvalues --- 0.34341 0.34388 0.34411 0.34414 0.34831 Eigenvalues --- 0.36916 0.38560 0.41387 0.41690 0.42477 Eigenvalues --- 0.45943 0.51400 0.51468 0.51644 0.55874 Eigenvalues --- 0.57890 0.64265 0.72324 0.77145 0.78142 Eigenvalues --- 0.81346 0.82825 0.88670 0.94176 0.99743 Eigenvalues --- 1.00133 1.01693 1.02955 1.08709 1.73835 Eigenvalues --- 7.836491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.56052 -0.97456 -1.05687 0.26824 -0.09591 DIIS coeff's: 1.68715 -1.75796 0.36469 -0.20828 0.21298 Cosine: 0.944 > 0.000 Length: 1.338 GDIIS step was calculated using 10 of the last 17 vectors. Maximum step size ( 0.288) exceeded in Quadratic search. -- Step size scaled by 0.832 Iteration 1 RMS(Cart)= 0.03069396 RMS(Int)= 0.00157117 Iteration 2 RMS(Cart)= 0.00195577 RMS(Int)= 0.00001218 Iteration 3 RMS(Cart)= 0.00000543 RMS(Int)= 0.00001163 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001163 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89865 -0.00058 0.00132 -0.00006 0.00126 2.89991 R2 2.67027 0.00193 -0.00262 -0.00065 -0.00327 2.66700 R3 2.69238 0.00431 0.00195 0.00006 0.00201 2.69439 R4 2.07219 0.00001 0.00028 -0.00017 0.00011 2.07230 R5 2.92630 -0.00142 -0.00050 -0.00011 -0.00061 2.92569 R6 2.65588 -0.00007 -0.00056 0.00016 -0.00041 2.65548 R7 2.07453 0.00005 0.00018 0.00013 0.00031 2.07484 R8 2.90350 -0.00136 -0.00060 -0.00024 -0.00084 2.90266 R9 2.69463 -0.00010 -0.00036 0.00006 -0.00031 2.69432 R10 2.07485 0.00004 0.00010 0.00007 0.00017 2.07501 R11 2.91491 0.00063 -0.00012 -0.00016 -0.00029 2.91462 R12 2.70527 0.00009 0.00046 -0.00026 0.00020 2.70548 R13 2.07717 -0.00002 -0.00029 0.00013 -0.00016 2.07701 R14 2.89797 0.00220 -0.00031 0.00003 -0.00028 2.89769 R15 2.70557 0.00432 0.00095 -0.00056 0.00039 2.70596 R16 2.07438 0.00004 -0.00007 0.00009 0.00002 2.07440 R17 2.72719 0.00096 0.00071 -0.00069 0.00003 2.72722 R18 2.06555 -0.00000 -0.00034 0.00014 -0.00020 2.06535 R19 2.05974 -0.00009 -0.00029 0.00017 -0.00012 2.05962 R20 3.06320 -0.00109 -0.00246 -0.00041 -0.00286 3.06034 R21 1.84290 -0.00008 0.00026 -0.00037 -0.00011 1.84279 R22 1.83274 -0.00000 0.00001 0.00000 0.00001 1.83275 R23 1.83346 -0.00004 -0.00002 -0.00006 -0.00008 1.83338 R24 3.03125 -0.00179 0.00184 -0.00030 0.00154 3.03278 R25 2.99017 -0.00199 0.00005 -0.00021 -0.00016 2.99001 R26 2.83255 -0.00017 -0.00123 0.00017 -0.00106 2.83149 R27 3.04001 -0.00166 -0.00187 -0.00152 -0.00339 3.03663 R28 1.91786 -0.00033 -0.00202 -0.00043 -0.00246 1.91540 R29 1.83571 -0.00014 -0.00031 -0.00019 -0.00050 1.83520 R30 3.02666 -0.00128 -0.00157 -0.00096 -0.00253 3.02413 R31 2.99076 -0.00206 -0.00122 -0.00070 -0.00193 2.98883 R32 2.82977 -0.00080 -0.00031 0.00014 -0.00017 2.82960 R33 1.83512 -0.00006 -0.00029 0.00003 -0.00026 1.83486 R34 1.90808 -0.00011 -0.00176 -0.00028 -0.00204 1.90604 A1 1.90044 -0.00792 -0.00194 -0.00015 -0.00210 1.89834 A2 1.95132 -0.00048 0.00007 -0.00031 -0.00023 1.95109 A3 1.91332 0.00054 0.00095 0.00054 0.00149 1.91481 A4 1.86171 0.00562 0.00099 -0.00095 0.00004 1.86176 A5 1.91241 0.00265 0.00069 0.00076 0.00145 1.91387 A6 1.92366 -0.00034 -0.00077 0.00009 -0.00069 1.92297 A7 1.88699 0.00185 0.00152 0.00060 0.00211 1.88911 A8 1.98449 -0.00083 -0.00119 -0.00120 -0.00240 1.98209 A9 1.87369 -0.00033 -0.00036 0.00053 0.00016 1.87385 A10 1.95037 -0.00072 0.00076 -0.00019 0.00056 1.95094 A11 1.90817 -0.00042 -0.00089 -0.00033 -0.00122 1.90695 A12 1.85758 0.00041 0.00005 0.00064 0.00070 1.85828 A13 1.93057 -0.00077 -0.00014 0.00038 0.00024 1.93081 A14 1.95844 0.00093 -0.00017 -0.00026 -0.00043 1.95801 A15 1.89165 -0.00049 0.00025 -0.00010 0.00015 1.89181 A16 1.84324 0.00020 0.00019 0.00017 0.00036 1.84360 A17 1.88975 0.00020 -0.00012 -0.00018 -0.00030 1.88945 A18 1.94914 -0.00008 -0.00002 -0.00000 -0.00002 1.94912 A19 1.96064 0.00218 -0.00048 -0.00055 -0.00103 1.95961 A20 1.84073 -0.00129 -0.00006 0.00012 0.00006 1.84080 A21 1.89521 -0.00024 0.00059 -0.00058 0.00000 1.89521 A22 1.93021 0.00019 0.00067 0.00049 0.00115 1.93137 A23 1.90930 -0.00123 -0.00011 -0.00001 -0.00012 1.90918 A24 1.92672 0.00042 -0.00061 0.00053 -0.00008 1.92664 A25 2.00410 -0.00516 -0.00114 -0.00123 -0.00237 2.00173 A26 1.94497 -0.00229 -0.00128 0.00053 -0.00075 1.94422 A27 1.88028 0.00075 0.00001 0.00016 0.00017 1.88045 A28 1.96378 0.00767 0.00129 0.00054 0.00183 1.96561 A29 1.84537 -0.00028 0.00064 0.00025 0.00089 1.84626 A30 1.80949 -0.00038 0.00076 -0.00017 0.00058 1.81007 A31 1.90999 0.00872 0.00587 0.00045 0.00632 1.91632 A32 1.92049 -0.00306 0.00011 -0.00023 -0.00012 1.92037 A33 1.96997 -0.00083 0.00101 -0.00071 0.00030 1.97027 A34 1.83770 -0.00504 -0.00417 0.00082 -0.00336 1.83434 A35 1.92657 -0.00107 -0.00225 -0.00061 -0.00286 1.92371 A36 1.89447 0.00086 -0.00102 0.00039 -0.00063 1.89383 A37 2.09494 0.01407 0.00377 0.00163 0.00539 2.10034 A38 1.86514 -0.00010 0.00019 0.00002 0.00021 1.86535 A39 1.89036 0.00002 -0.00026 0.00034 0.00008 1.89045 A40 1.89715 0.00003 0.00078 -0.00030 0.00048 1.89763 A41 2.01879 -0.00018 -0.00004 -0.00016 -0.00018 2.01861 A42 2.12391 0.01098 0.00061 -0.00018 0.00044 2.12435 A43 1.91615 0.00083 0.00966 -0.00076 0.00887 1.92502 A44 1.96325 0.00001 -0.00437 -0.00127 -0.00563 1.95762 A45 1.72571 -0.00226 -0.00911 0.00214 -0.00694 1.71877 A46 2.01772 0.00146 -0.00237 0.00164 -0.00068 2.01704 A47 1.79064 -0.00066 -0.00405 0.00035 -0.00366 1.78698 A48 2.02220 0.00010 0.00991 -0.00197 0.00792 2.03012 A49 1.98242 0.00127 0.00446 0.00057 0.00503 1.98745 A50 1.92377 0.00049 0.00400 -0.00127 0.00273 1.92650 A51 1.74875 -0.00053 -0.00131 -0.00065 -0.00196 1.74679 A52 1.85444 0.00077 0.00151 -0.00019 0.00132 1.85576 A53 2.01083 -0.00005 -0.00018 0.00019 -0.00000 2.01083 A54 1.81934 -0.00090 0.00297 0.00034 0.00332 1.82266 A55 1.97289 -0.00124 -0.00160 0.00036 -0.00124 1.97164 A56 2.02749 0.00162 -0.00105 -0.00013 -0.00117 2.02632 A57 1.91464 0.00017 -0.00232 0.00095 -0.00137 1.91327 A58 1.93761 0.00050 0.00130 -0.00009 0.00121 1.93883 D1 -3.06076 -0.00075 0.00411 0.00229 0.00640 -3.05436 D2 -0.88418 -0.00087 0.00540 0.00165 0.00705 -0.87712 D3 1.16559 -0.00105 0.00455 0.00208 0.00663 1.17222 D4 -1.00817 0.00089 0.00415 0.00084 0.00500 -1.00317 D5 1.16841 0.00077 0.00545 0.00020 0.00565 1.17406 D6 -3.06501 0.00059 0.00459 0.00064 0.00523 -3.05978 D7 1.13045 0.00051 0.00388 0.00113 0.00501 1.13546 D8 -2.97615 0.00039 0.00518 0.00048 0.00566 -2.97049 D9 -0.92638 0.00021 0.00432 0.00092 0.00524 -0.92114 D10 -2.91992 0.00174 -0.00065 0.00345 0.00280 -2.91712 D11 1.25473 0.00344 -0.00024 0.00444 0.00420 1.25893 D12 -0.82738 -0.00083 -0.00027 0.00447 0.00421 -0.82317 D13 1.03457 -0.00150 -0.00229 -0.00020 -0.00249 1.03208 D14 3.11025 -0.00789 -0.00400 -0.00115 -0.00514 3.10511 D15 -1.09814 -0.00161 -0.00300 -0.00075 -0.00375 -1.10189 D16 0.94703 0.00004 -0.00131 -0.00070 -0.00201 0.94502 D17 -1.10640 -0.00029 -0.00135 -0.00100 -0.00234 -1.10875 D18 3.01626 -0.00046 -0.00139 -0.00076 -0.00214 3.01412 D19 -1.24974 0.00027 -0.00141 0.00054 -0.00087 -1.25061 D20 2.98001 -0.00007 -0.00145 0.00024 -0.00121 2.97880 D21 0.81949 -0.00023 -0.00149 0.00048 -0.00100 0.81848 D22 2.98164 0.00045 -0.00138 0.00008 -0.00130 2.98033 D23 0.92820 0.00012 -0.00141 -0.00022 -0.00164 0.92657 D24 -1.23232 -0.00005 -0.00145 0.00002 -0.00143 -1.23375 D25 -1.28251 -0.00071 -0.01100 -0.00097 -0.01197 -1.29447 D26 0.85963 0.00055 -0.00930 -0.00124 -0.01053 0.84910 D27 2.94159 -0.00010 -0.00991 -0.00135 -0.01126 2.93033 D28 -0.89035 -0.00146 -0.00295 0.00069 -0.00225 -0.89260 D29 1.21358 -0.00083 -0.00244 0.00106 -0.00139 1.21219 D30 -3.00442 -0.00114 -0.00290 0.00146 -0.00144 -3.00587 D31 1.23249 -0.00065 -0.00312 0.00070 -0.00242 1.23007 D32 -2.94677 -0.00002 -0.00261 0.00106 -0.00155 -2.94832 D33 -0.88159 -0.00034 -0.00307 0.00146 -0.00161 -0.88320 D34 -2.96073 -0.00054 -0.00309 0.00070 -0.00239 -2.96313 D35 -0.85681 0.00009 -0.00259 0.00106 -0.00153 -0.85833 D36 1.20837 -0.00022 -0.00305 0.00146 -0.00158 1.20679 D37 -1.09943 -0.00007 0.00270 -0.00071 0.00199 -1.09743 D38 3.07903 0.00021 0.00285 -0.00113 0.00172 3.08075 D39 1.02865 -0.00010 0.00288 -0.00102 0.00187 1.03051 D40 -1.40981 -0.00281 0.00546 0.00021 0.00567 -1.40414 D41 0.84895 0.00135 0.00509 0.00038 0.00547 0.85441 D42 2.82281 0.00014 0.00534 0.00053 0.00587 2.82868 D43 2.82192 -0.00271 0.00540 0.00009 0.00549 2.82741 D44 -1.20251 0.00145 0.00503 0.00025 0.00528 -1.19722 D45 0.77135 0.00024 0.00528 0.00040 0.00569 0.77704 D46 0.69616 -0.00254 0.00581 -0.00089 0.00492 0.70108 D47 2.95492 0.00161 0.00544 -0.00073 0.00472 2.95964 D48 -1.35441 0.00040 0.00569 -0.00057 0.00512 -1.34929 D49 -3.04735 -0.00079 0.00636 0.00049 0.00685 -3.04050 D50 -0.92360 0.00114 0.00612 0.00017 0.00629 -0.91731 D51 1.19188 0.00000 0.00601 0.00084 0.00685 1.19873 D52 -2.80418 0.00467 0.01533 -0.00397 0.01136 -2.79282 D53 -0.79291 0.00185 0.01370 -0.00286 0.01085 -0.78207 D54 1.32620 0.00020 0.01317 -0.00301 0.01016 1.33635 D55 1.22957 0.00548 0.01699 -0.00411 0.01288 1.24245 D56 -3.04235 0.00267 0.01537 -0.00300 0.01237 -3.02998 D57 -0.92324 0.00101 0.01483 -0.00315 0.01168 -0.91156 D58 -0.73392 0.00244 0.01512 -0.00431 0.01081 -0.72311 D59 1.27735 -0.00037 0.01349 -0.00319 0.01030 1.28765 D60 -2.88673 -0.00203 0.01296 -0.00335 0.00961 -2.87711 D61 -0.92963 0.00083 -0.00269 -0.00090 -0.00359 -0.93322 D62 1.35017 -0.00167 -0.00428 -0.00167 -0.00595 1.34422 D63 -2.94748 0.00122 -0.00253 -0.00123 -0.00376 -2.95125 D64 -1.56012 -0.00326 0.04215 -0.00011 0.04205 -1.51807 D65 2.65945 -0.00128 0.04137 -0.00051 0.04087 2.70032 D66 0.61813 0.00104 0.04600 -0.00112 0.04487 0.66301 D67 2.80454 0.00032 -0.00764 0.00252 -0.00512 2.79942 D68 0.91564 0.00126 -0.01081 0.00244 -0.00836 0.90728 D69 -1.35611 -0.00156 -0.01055 0.00263 -0.00792 -1.36403 D70 1.86688 0.00266 -0.05555 0.00610 -0.04945 1.81742 D71 -0.40630 -0.00003 -0.05700 0.00556 -0.05139 -0.45769 D72 -2.55049 0.00120 -0.06118 0.00718 -0.05405 -2.60454 D73 -1.85966 -0.00164 -0.03565 0.00020 -0.03550 -1.89516 D74 0.38392 0.00034 -0.03507 -0.00088 -0.03593 0.34798 D75 2.60168 0.00090 -0.02700 -0.00208 -0.02904 2.57264 D76 -2.60617 -0.00030 0.11767 0.00877 0.12638 -2.47979 D77 -0.63910 -0.00030 0.12391 0.00872 0.13268 -0.50642 D78 1.57580 0.00112 0.12423 0.00983 0.13406 1.70986 D79 2.05591 -0.00032 0.05561 0.00484 0.06046 2.11637 D80 -2.31062 0.00008 0.05763 0.00452 0.06215 -2.24847 D81 -0.09342 0.00068 0.05746 0.00484 0.06229 -0.03113 D82 -1.61925 -0.00063 0.00384 0.00278 0.00662 -1.61263 D83 2.82576 0.00002 0.00365 0.00342 0.00707 2.83283 D84 0.64291 0.00126 0.00409 0.00278 0.00686 0.64977 Item Value Threshold Converged? Maximum Force 0.014067 0.002500 NO RMS Force 0.002339 0.001667 NO Maximum Displacement 0.294970 0.010000 NO RMS Displacement 0.030965 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534567 0.000000 3 C 2.497786 1.548210 0.000000 4 C 2.887763 2.536113 1.536024 0.000000 5 C 2.418975 2.941067 2.556255 1.542353 0.000000 6 C 3.130936 3.867941 3.309153 2.589586 1.533389 7 O 1.411314 2.395876 3.738870 4.159997 3.603838 8 O 2.460441 1.405218 2.446647 3.066670 3.606644 9 O 2.956421 2.469182 1.425775 2.360579 2.981091 10 O 3.524227 2.944129 2.362667 1.431677 2.446765 11 O 1.425812 2.451976 2.883715 2.457776 1.431933 12 O 3.919197 4.972723 4.655067 3.807122 2.435789 13 P 3.984999 5.356735 5.463125 4.890364 3.407738 14 O 4.159348 5.581750 5.955855 5.272577 3.745806 15 O 3.532563 4.926848 5.205204 5.064854 3.778405 16 O 5.580790 6.917114 6.878698 6.188145 4.735535 17 P 2.631258 3.929290 5.123297 5.369647 4.434292 18 O 3.795675 4.748321 6.153307 6.608288 5.864884 19 O 3.036753 4.337545 5.306600 5.713757 4.768033 20 O 3.385766 4.782832 5.798438 5.648398 4.454151 21 H 1.096615 2.166237 2.766711 3.285274 2.720469 22 H 2.136840 1.097958 2.173452 3.477379 3.904810 23 H 3.444247 2.162280 1.098049 2.149859 3.482601 24 H 3.843343 3.477004 2.154920 1.099106 2.170800 25 H 3.288535 3.826631 3.462468 2.148423 1.097725 26 H 4.041861 4.500786 3.587418 2.736603 2.166507 27 H 2.877775 3.649104 3.213234 3.014354 2.199814 28 H 2.726080 1.929043 2.507034 2.615556 3.188807 29 H 3.317495 2.656949 1.960225 3.217623 3.860766 30 H 4.078144 3.769012 3.221341 1.970481 2.558591 31 H 3.654133 5.114516 5.738096 5.238405 3.798639 32 H 6.069896 7.480956 7.585126 6.887054 5.382161 33 H 4.474875 5.463570 6.864335 7.175986 6.349855 34 H 3.119092 4.525981 5.240408 5.460001 4.361845 6 7 8 9 10 6 C 0.000000 7 O 4.342620 0.000000 8 O 4.854750 2.783586 0.000000 9 O 3.024057 4.272354 3.694236 0.000000 10 O 3.809306 4.498429 2.770174 3.578700 0.000000 11 O 2.467958 2.275803 2.997973 3.471650 2.978686 12 O 1.443183 4.838523 5.844182 4.430719 4.802678 13 P 2.663390 4.492994 6.224374 5.232728 5.807964 14 O 3.616777 4.295333 6.132971 6.077721 5.842451 15 O 2.992379 3.947954 5.974555 4.771890 6.116808 16 O 3.761483 6.077749 7.797881 6.515046 7.122483 17 P 4.821489 1.619462 4.388083 5.399005 5.823188 18 O 6.361895 2.468020 4.947577 6.512996 6.895674 19 O 4.681138 2.562089 5.188444 5.156506 6.492501 20 O 4.853067 2.632607 5.087362 6.160937 5.985826 21 H 2.858864 2.058052 3.380475 2.655045 4.242796 22 H 4.596807 2.676197 2.013724 2.677700 3.950662 23 H 4.297609 4.536186 2.601479 2.096442 2.495263 24 H 2.701730 5.179321 4.071459 2.511992 2.086654 25 H 2.114693 4.265530 4.205560 4.005098 2.562077 26 H 1.092934 5.334355 5.462855 3.167492 3.978187 27 H 1.089905 4.081043 4.850331 2.573292 4.346752 28 H 4.601000 3.200704 0.975161 3.876073 1.976562 29 H 3.885904 4.465583 3.887534 0.969850 4.291978 30 H 3.899759 4.992584 3.555200 4.306209 0.970181 31 H 3.932708 3.510312 5.576778 5.973864 5.713419 32 H 4.577923 6.374440 8.271978 7.313139 7.715365 33 H 6.904100 3.126630 5.508149 7.309352 7.349020 34 H 4.016230 3.030231 5.494392 4.951510 6.367818 11 12 13 14 15 11 O 0.000000 12 O 3.008892 0.000000 13 P 3.296101 1.604880 0.000000 14 O 3.256076 2.615479 1.582243 0.000000 15 O 3.416025 2.575861 1.498358 2.606709 0.000000 16 O 4.839451 2.432744 1.606913 2.485243 2.638588 17 P 3.099788 4.885981 4.018447 3.651871 3.370817 18 O 4.478419 6.486034 5.572143 5.092026 4.833423 19 O 3.717849 4.757839 3.768018 3.968433 2.609852 20 O 3.192084 4.532767 3.517579 2.621323 3.398465 21 H 2.077059 3.661902 3.634690 4.180962 2.867243 22 H 3.366856 5.720068 5.964827 6.289439 5.280012 23 H 3.845748 5.662452 6.543270 6.990812 6.299936 24 H 3.387374 3.950054 5.268081 5.842081 5.520323 25 H 2.000122 2.488916 3.551678 3.598555 4.300722 26 H 3.397530 2.024612 3.492206 4.510794 3.903346 27 H 2.723937 2.087580 2.793497 3.950547 2.547204 28 H 2.770596 5.531139 6.061536 5.882537 6.048822 29 H 4.131899 5.245421 5.886464 6.745763 5.216417 30 H 3.215076 4.670183 5.745973 5.658466 6.286834 31 H 2.938781 3.242246 2.197482 1.013586 2.701016 32 H 5.307767 3.223089 2.147610 2.444479 3.127378 33 H 4.934886 6.879556 5.882498 5.161155 5.318111 34 H 3.521325 3.936641 2.874124 3.335783 1.619287 16 17 18 19 20 16 O 0.000000 17 P 5.447174 0.000000 18 O 6.927153 1.600299 0.000000 19 O 5.056747 1.581619 2.514753 0.000000 20 O 4.784265 1.497361 2.583224 2.612924 0.000000 21 H 5.161888 2.794301 4.031598 2.581439 3.666944 22 H 7.516387 4.123679 4.690260 4.311248 5.239201 23 H 7.939746 6.025838 6.909890 6.273382 6.741127 24 H 6.376599 6.312251 7.609673 6.497321 6.552381 25 H 4.693712 4.960136 6.393592 5.469640 4.660029 26 H 4.273726 5.903190 7.428702 5.712397 5.931018 27 H 3.954311 4.509002 5.989009 4.069111 4.821037 28 H 7.581469 4.713481 5.438144 5.606561 5.144048 29 H 7.183985 5.605369 6.544831 5.247152 6.557934 30 H 6.940094 6.162549 7.306062 6.900870 6.090628 31 H 3.351981 2.741882 4.121195 3.314351 1.612348 32 H 0.971147 5.547843 6.930933 5.257592 4.696066 33 H 7.150214 2.132451 0.970968 3.213108 2.553404 34 H 4.103243 2.160267 3.399669 1.008633 2.730483 21 22 23 24 25 21 H 0.000000 22 H 2.416054 0.000000 23 H 3.785233 2.557156 0.000000 24 H 4.034426 4.291727 2.524626 0.000000 25 H 3.706416 4.858725 4.248001 2.591725 0.000000 26 H 3.764821 5.216157 4.414801 2.392595 2.536108 27 H 2.251813 4.147502 4.246439 3.193105 3.043111 28 H 3.710407 2.810566 2.666204 3.622557 3.582213 29 H 2.928954 2.455091 2.342094 3.408478 4.911214 30 H 4.795528 4.821701 3.428412 2.395303 2.247191 31 H 3.792272 5.760454 6.754407 5.965253 3.791970 32 H 5.726378 8.081832 8.653968 7.158158 5.256397 33 H 4.804212 5.511266 7.618188 8.196289 6.740586 34 H 2.500293 4.645986 6.280833 6.132869 5.022345 26 27 28 29 30 26 H 0.000000 27 H 1.771633 0.000000 28 H 5.139538 4.814674 0.000000 29 H 4.069125 3.266920 4.274957 0.000000 30 H 4.003277 4.636942 2.664111 5.102739 0.000000 31 H 4.938107 4.126995 5.420097 6.554979 5.635542 32 H 5.158714 4.783316 8.052432 7.965084 7.490912 33 H 7.985357 6.638601 5.897720 7.407179 7.665144 34 H 5.025934 3.415090 5.785645 5.168881 6.694375 31 32 33 34 31 H 0.000000 32 H 3.286030 0.000000 33 H 4.160743 7.031312 0.000000 34 H 2.899319 4.369573 3.990281 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.001575 0.797702 0.284975 2 6 0 2.522629 0.931349 0.438043 3 6 0 3.106582 -0.474461 0.720267 4 6 0 2.667181 -1.470464 -0.363372 5 6 0 1.141539 -1.453460 -0.589164 6 6 0 0.333262 -2.257325 0.436396 7 8 0 0.470705 2.051518 -0.086413 8 8 0 3.146332 1.543763 -0.662221 9 8 0 2.636142 -1.015376 1.952716 10 8 0 3.358178 -1.071074 -1.551946 11 8 0 0.652292 -0.117475 -0.751071 12 8 0 -0.969021 -2.567814 -0.102523 13 15 0 -2.205557 -1.555134 0.042729 14 8 0 -2.474540 -0.816827 -1.330605 15 8 0 -2.069136 -0.664454 1.239874 16 8 0 -3.393076 -2.636631 0.091028 17 15 0 -1.125931 2.315004 -0.023297 18 8 0 -1.145153 3.915014 0.000237 19 8 0 -1.589001 1.893857 1.429191 20 8 0 -1.913006 1.737879 -1.158871 21 1 0 0.560767 0.477772 1.236761 22 1 0 2.709053 1.581305 1.303094 23 1 0 4.202241 -0.405009 0.699777 24 1 0 2.979808 -2.479380 -0.059420 25 1 0 0.941964 -1.923169 -1.561040 26 1 0 0.807770 -3.226366 0.610484 27 1 0 0.232662 -1.744533 1.392856 28 1 0 3.155336 0.887846 -1.383768 29 1 0 2.941565 -0.442557 2.673273 30 1 0 3.044340 -1.614183 -2.292074 31 1 0 -2.215798 0.163172 -1.327033 32 1 0 -4.168532 -2.309299 -0.393379 33 1 0 -1.652334 4.246209 -0.758616 34 1 0 -1.888869 0.931046 1.449572 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3554268 0.2802666 0.1879636 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2357.2469300207 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.60819489 A.U. after 11 cycles Convg = 0.5734D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001959146 RMS 0.000402558 Step number 48 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.60D-01 RLast= 2.88D-01 DXMaxT set to 4.07D-01 Eigenvalues --- 0.00145 0.00262 0.00607 0.00762 0.00915 Eigenvalues --- 0.01057 0.01098 0.01245 0.01433 0.01529 Eigenvalues --- 0.03016 0.03670 0.04042 0.04114 0.04598 Eigenvalues --- 0.04788 0.04947 0.05108 0.05396 0.05595 Eigenvalues --- 0.05775 0.06006 0.06071 0.06569 0.06728 Eigenvalues --- 0.07057 0.07274 0.07340 0.07706 0.09138 Eigenvalues --- 0.09999 0.10710 0.11807 0.11970 0.13384 Eigenvalues --- 0.13920 0.14463 0.14682 0.15285 0.15778 Eigenvalues --- 0.15936 0.16035 0.16079 0.16143 0.16396 Eigenvalues --- 0.16529 0.17200 0.17613 0.17913 0.18333 Eigenvalues --- 0.19132 0.20127 0.21722 0.22204 0.23297 Eigenvalues --- 0.24771 0.25703 0.26322 0.26877 0.27135 Eigenvalues --- 0.27878 0.28887 0.29725 0.34129 0.34312 Eigenvalues --- 0.34341 0.34388 0.34413 0.34413 0.34820 Eigenvalues --- 0.36802 0.38472 0.41395 0.41693 0.42477 Eigenvalues --- 0.45843 0.51399 0.51472 0.51643 0.55548 Eigenvalues --- 0.57878 0.64252 0.70653 0.77149 0.78026 Eigenvalues --- 0.81270 0.82665 0.88637 0.94199 0.99755 Eigenvalues --- 1.00133 1.01652 1.03116 1.08836 1.80668 Eigenvalues --- 7.066111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.224 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.74634 0.25366 Cosine: 1.000 > 0.500 Length: 1.000 GDIIS step was calculated using 2 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.04191226 RMS(Int)= 0.00089351 Iteration 2 RMS(Cart)= 0.00238964 RMS(Int)= 0.00000342 Iteration 3 RMS(Cart)= 0.00000479 RMS(Int)= 0.00000201 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89991 -0.00005 -0.00032 0.00109 0.00077 2.90068 R2 2.66700 0.00007 0.00083 -0.00229 -0.00146 2.66553 R3 2.69439 -0.00035 -0.00051 0.00033 -0.00018 2.69422 R4 2.07230 -0.00002 -0.00003 0.00025 0.00022 2.07252 R5 2.92569 -0.00004 0.00015 -0.00026 -0.00010 2.92559 R6 2.65548 0.00006 0.00010 -0.00044 -0.00033 2.65514 R7 2.07484 -0.00001 -0.00008 0.00043 0.00035 2.07519 R8 2.90266 0.00024 0.00021 -0.00040 -0.00018 2.90248 R9 2.69432 -0.00002 0.00008 -0.00021 -0.00013 2.69419 R10 2.07501 0.00002 -0.00004 0.00018 0.00014 2.07515 R11 2.91462 0.00010 0.00007 0.00016 0.00023 2.91485 R12 2.70548 -0.00003 -0.00005 0.00020 0.00015 2.70562 R13 2.07701 0.00002 0.00004 -0.00014 -0.00010 2.07691 R14 2.89769 0.00044 0.00007 -0.00048 -0.00040 2.89728 R15 2.70596 -0.00002 -0.00010 -0.00093 -0.00103 2.70493 R16 2.07440 0.00005 -0.00000 0.00009 0.00009 2.07449 R17 2.72722 -0.00073 -0.00001 0.00283 0.00283 2.73005 R18 2.06535 0.00000 0.00005 0.00022 0.00027 2.06561 R19 2.05962 -0.00000 0.00003 -0.00077 -0.00074 2.05888 R20 3.06034 -0.00010 0.00073 -0.00323 -0.00251 3.05783 R21 1.84279 0.00001 0.00003 -0.00001 0.00002 1.84280 R22 1.83275 -0.00002 -0.00000 0.00011 0.00011 1.83286 R23 1.83338 -0.00001 0.00002 -0.00009 -0.00007 1.83330 R24 3.03278 0.00003 -0.00039 0.00544 0.00505 3.03784 R25 2.99001 -0.00010 0.00004 -0.00244 -0.00240 2.98761 R26 2.83149 -0.00008 0.00027 -0.00010 0.00017 2.83166 R27 3.03663 -0.00061 0.00086 -0.00052 0.00034 3.03697 R28 1.91540 -0.00056 0.00062 -0.00231 -0.00168 1.91372 R29 1.83520 -0.00009 0.00013 -0.00030 -0.00018 1.83503 R30 3.02413 -0.00034 0.00064 -0.00222 -0.00158 3.02255 R31 2.98883 -0.00001 0.00049 -0.00047 0.00002 2.98885 R32 2.82960 -0.00005 0.00004 -0.00088 -0.00084 2.82876 R33 1.83486 0.00004 0.00007 -0.00030 -0.00024 1.83463 R34 1.90604 -0.00048 0.00052 -0.00415 -0.00363 1.90241 A1 1.89834 -0.00045 0.00053 -0.00115 -0.00062 1.89772 A2 1.95109 -0.00003 0.00006 -0.00096 -0.00090 1.95019 A3 1.91481 0.00020 -0.00038 0.00060 0.00022 1.91503 A4 1.86176 0.00008 -0.00001 -0.00051 -0.00053 1.86123 A5 1.91387 0.00042 -0.00037 0.00186 0.00149 1.91536 A6 1.92297 -0.00023 0.00017 0.00018 0.00035 1.92332 A7 1.88911 0.00031 -0.00054 0.00030 -0.00023 1.88887 A8 1.98209 -0.00007 0.00061 -0.00245 -0.00184 1.98025 A9 1.87385 -0.00005 -0.00004 0.00019 0.00015 1.87401 A10 1.95094 -0.00038 -0.00014 0.00222 0.00208 1.95301 A11 1.90695 0.00013 0.00031 -0.00167 -0.00136 1.90559 A12 1.85828 0.00008 -0.00018 0.00130 0.00112 1.85940 A13 1.93081 -0.00034 -0.00006 0.00039 0.00033 1.93114 A14 1.95801 0.00025 0.00011 -0.00046 -0.00035 1.95766 A15 1.89181 -0.00009 -0.00004 0.00111 0.00107 1.89288 A16 1.84360 0.00014 -0.00009 0.00056 0.00047 1.84407 A17 1.88945 0.00008 0.00008 -0.00100 -0.00092 1.88853 A18 1.94912 -0.00005 0.00000 -0.00066 -0.00065 1.94846 A19 1.95961 0.00006 0.00026 0.00040 0.00066 1.96027 A20 1.84080 -0.00022 -0.00002 -0.00156 -0.00157 1.83922 A21 1.89521 0.00011 -0.00000 0.00008 0.00008 1.89530 A22 1.93137 0.00018 -0.00029 0.00133 0.00104 1.93241 A23 1.90918 -0.00014 0.00003 -0.00032 -0.00029 1.90889 A24 1.92664 0.00002 0.00002 0.00002 0.00004 1.92668 A25 2.00173 -0.00140 0.00060 -0.00275 -0.00215 1.99958 A26 1.94422 -0.00028 0.00019 0.00239 0.00258 1.94680 A27 1.88045 0.00055 -0.00004 -0.00060 -0.00064 1.87981 A28 1.96561 0.00168 -0.00046 0.00013 -0.00033 1.96528 A29 1.84626 0.00001 -0.00022 0.00139 0.00116 1.84742 A30 1.81007 -0.00049 -0.00015 -0.00044 -0.00058 1.80949 A31 1.91632 0.00196 -0.00160 -0.00331 -0.00491 1.91141 A32 1.92037 -0.00103 0.00003 0.00056 0.00059 1.92096 A33 1.97027 0.00010 -0.00008 -0.00040 -0.00048 1.96979 A34 1.83434 -0.00026 0.00085 0.00097 0.00182 1.83616 A35 1.92371 -0.00102 0.00072 0.00082 0.00154 1.92525 A36 1.89383 0.00019 0.00016 0.00153 0.00168 1.89552 A37 2.10034 0.00168 -0.00137 0.00476 0.00339 2.10373 A38 1.86535 -0.00016 -0.00005 0.00235 0.00229 1.86764 A39 1.89045 -0.00000 -0.00002 -0.00029 -0.00031 1.89013 A40 1.89763 -0.00002 -0.00012 0.00067 0.00055 1.89818 A41 2.01861 0.00039 0.00005 0.00096 0.00100 2.01961 A42 2.12435 -0.00092 -0.00011 -0.00836 -0.00847 2.11587 A43 1.92502 -0.00008 -0.00225 -0.00068 -0.00293 1.92209 A44 1.95762 -0.00000 0.00143 -0.00306 -0.00163 1.95600 A45 1.71877 0.00014 0.00176 0.00835 0.01011 1.72888 A46 2.01704 0.00018 0.00017 0.00251 0.00268 2.01972 A47 1.78698 0.00014 0.00093 -0.00339 -0.00246 1.78452 A48 2.03012 -0.00038 -0.00201 -0.00299 -0.00500 2.02512 A49 1.98745 -0.00034 -0.00128 0.00123 -0.00004 1.98741 A50 1.92650 0.00008 -0.00069 -0.00041 -0.00110 1.92540 A51 1.74679 -0.00014 0.00050 0.00045 0.00096 1.74774 A52 1.85576 0.00034 -0.00034 0.00568 0.00535 1.86111 A53 2.01083 -0.00024 0.00000 -0.00336 -0.00336 2.00747 A54 1.82266 -0.00015 -0.00084 -0.00417 -0.00501 1.81764 A55 1.97164 0.00006 0.00032 0.00206 0.00237 1.97402 A56 2.02632 0.00011 0.00030 -0.00051 -0.00021 2.02612 A57 1.91327 0.00012 0.00035 -0.00049 -0.00014 1.91313 A58 1.93883 -0.00022 -0.00031 0.00326 0.00296 1.94178 D1 -3.05436 0.00054 -0.00162 0.00078 -0.00084 -3.05520 D2 -0.87712 0.00023 -0.00179 0.00217 0.00039 -0.87674 D3 1.17222 0.00025 -0.00168 0.00248 0.00080 1.17302 D4 -1.00317 0.00035 -0.00127 -0.00114 -0.00241 -1.00558 D5 1.17406 0.00004 -0.00143 0.00025 -0.00118 1.17288 D6 -3.05978 0.00006 -0.00133 0.00056 -0.00077 -3.06054 D7 1.13546 0.00018 -0.00127 -0.00114 -0.00241 1.13305 D8 -2.97049 -0.00013 -0.00144 0.00025 -0.00119 -2.97168 D9 -0.92114 -0.00011 -0.00133 0.00056 -0.00077 -0.92191 D10 -2.91712 -0.00076 -0.00071 0.00818 0.00747 -2.90966 D11 1.25893 -0.00053 -0.00107 0.01025 0.00918 1.26811 D12 -0.82317 -0.00053 -0.00107 0.00932 0.00825 -0.81492 D13 1.03208 -0.00039 0.00063 -0.00179 -0.00116 1.03092 D14 3.10511 -0.00090 0.00130 -0.00405 -0.00274 3.10237 D15 -1.10189 -0.00047 0.00095 -0.00203 -0.00107 -1.10297 D16 0.94502 -0.00000 0.00051 0.00098 0.00149 0.94651 D17 -1.10875 -0.00012 0.00059 0.00032 0.00091 -1.10784 D18 3.01412 -0.00015 0.00054 0.00067 0.00122 3.01533 D19 -1.25061 0.00013 0.00022 0.00236 0.00258 -1.24803 D20 2.97880 0.00002 0.00031 0.00169 0.00200 2.98081 D21 0.81848 -0.00002 0.00025 0.00205 0.00231 0.82079 D22 2.98033 0.00018 0.00033 0.00048 0.00081 2.98114 D23 0.92657 0.00006 0.00042 -0.00019 0.00023 0.92679 D24 -1.23375 0.00003 0.00036 0.00017 0.00053 -1.23322 D25 -1.29447 -0.00003 0.00304 -0.02033 -0.01729 -1.31177 D26 0.84910 0.00003 0.00267 -0.02006 -0.01739 0.83171 D27 2.93033 0.00003 0.00286 -0.02002 -0.01716 2.91317 D28 -0.89260 -0.00033 0.00057 0.00287 0.00345 -0.88915 D29 1.21219 -0.00021 0.00035 0.00372 0.00408 1.21627 D30 -3.00587 -0.00026 0.00037 0.00296 0.00333 -3.00254 D31 1.23007 -0.00013 0.00061 0.00288 0.00349 1.23356 D32 -2.94832 -0.00002 0.00039 0.00373 0.00412 -2.94420 D33 -0.88320 -0.00006 0.00041 0.00297 0.00338 -0.87982 D34 -2.96313 -0.00007 0.00061 0.00190 0.00251 -2.96062 D35 -0.85833 0.00004 0.00039 0.00275 0.00314 -0.85519 D36 1.20679 0.00000 0.00040 0.00199 0.00240 1.20919 D37 -1.09743 -0.00007 -0.00051 0.01208 0.01158 -1.08586 D38 3.08075 0.00011 -0.00044 0.01151 0.01108 3.09182 D39 1.03051 -0.00004 -0.00047 0.01271 0.01224 1.04275 D40 -1.40414 -0.00058 -0.00144 -0.00493 -0.00637 -1.41050 D41 0.85441 0.00029 -0.00139 -0.00498 -0.00637 0.84805 D42 2.82868 -0.00013 -0.00149 -0.00461 -0.00610 2.82258 D43 2.82741 -0.00046 -0.00139 -0.00410 -0.00550 2.82191 D44 -1.19722 0.00042 -0.00134 -0.00416 -0.00550 -1.20272 D45 0.77704 -0.00000 -0.00144 -0.00378 -0.00523 0.77181 D46 0.70108 -0.00051 -0.00125 -0.00478 -0.00603 0.69505 D47 2.95964 0.00036 -0.00120 -0.00484 -0.00603 2.95360 D48 -1.34929 -0.00006 -0.00130 -0.00446 -0.00576 -1.35505 D49 -3.04050 0.00011 -0.00174 -0.01389 -0.01563 -3.05613 D50 -0.91731 0.00015 -0.00160 -0.01363 -0.01522 -0.93253 D51 1.19873 0.00010 -0.00174 -0.01313 -0.01487 1.18386 D52 -2.79282 -0.00023 -0.00288 -0.01984 -0.02272 -2.81554 D53 -0.78207 -0.00000 -0.00275 -0.02024 -0.02299 -0.80506 D54 1.33635 -0.00043 -0.00258 -0.01815 -0.02073 1.31562 D55 1.24245 -0.00012 -0.00327 -0.02088 -0.02414 1.21831 D56 -3.02998 0.00010 -0.00314 -0.02128 -0.02442 -3.05440 D57 -0.91156 -0.00032 -0.00296 -0.01919 -0.02216 -0.93372 D58 -0.72311 -0.00035 -0.00274 -0.02121 -0.02395 -0.74706 D59 1.28765 -0.00012 -0.00261 -0.02162 -0.02423 1.26342 D60 -2.87711 -0.00055 -0.00244 -0.01953 -0.02197 -2.89908 D61 -0.93322 0.00001 0.00091 0.00401 0.00492 -0.92830 D62 1.34422 -0.00071 0.00151 0.00241 0.00393 1.34815 D63 -2.95125 -0.00023 0.00095 0.00386 0.00481 -2.94643 D64 -1.51807 -0.00136 -0.01067 -0.04584 -0.05651 -1.57458 D65 2.70032 -0.00099 -0.01037 -0.04538 -0.05575 2.64457 D66 0.66301 -0.00058 -0.01138 -0.04810 -0.05948 0.60352 D67 2.79942 -0.00022 0.00130 0.01012 0.01142 2.81084 D68 0.90728 -0.00010 0.00212 0.01284 0.01495 0.92223 D69 -1.36403 -0.00035 0.00201 0.01124 0.01325 -1.35078 D70 1.81742 0.00002 0.01254 0.07448 0.08702 1.90445 D71 -0.45769 -0.00015 0.01304 0.07417 0.08720 -0.37048 D72 -2.60454 0.00022 0.01371 0.07416 0.08787 -2.51667 D73 -1.89516 -0.00001 0.00901 0.05346 0.06247 -1.83269 D74 0.34798 0.00006 0.00911 0.05071 0.05982 0.40781 D75 2.57264 -0.00021 0.00737 0.04587 0.05323 2.62587 D76 -2.47979 -0.00011 -0.03206 0.02175 -0.01031 -2.49010 D77 -0.50642 -0.00012 -0.03366 0.02268 -0.01098 -0.51740 D78 1.70986 -0.00003 -0.03401 0.02132 -0.01268 1.69719 D79 2.11637 -0.00008 -0.01534 0.00327 -0.01206 2.10431 D80 -2.24847 0.00019 -0.01577 0.00833 -0.00744 -2.25590 D81 -0.03113 0.00026 -0.01580 0.00599 -0.00981 -0.04094 D82 -1.61263 -0.00000 -0.00168 0.05140 0.04971 -1.56292 D83 2.83283 0.00009 -0.00179 0.05049 0.04871 2.88154 D84 0.64977 0.00005 -0.00174 0.05141 0.04967 0.69945 Item Value Threshold Converged? Maximum Force 0.001959 0.002500 YES RMS Force 0.000403 0.001667 YES Maximum Displacement 0.237711 0.010000 NO RMS Displacement 0.041683 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534973 0.000000 3 C 2.497862 1.548157 0.000000 4 C 2.888846 2.536276 1.535926 0.000000 5 C 2.419195 2.940306 2.556836 1.542473 0.000000 6 C 3.133070 3.870311 3.311426 2.587722 1.533176 7 O 1.410538 2.395069 3.737937 4.160343 3.602604 8 O 2.459160 1.405042 2.448175 3.067316 3.602815 9 O 2.955409 2.468788 1.425705 2.360866 2.984362 10 O 3.529192 2.945349 2.361237 1.431754 2.447805 11 O 1.425719 2.451492 2.884130 2.459590 1.431390 12 O 3.900133 4.960240 4.651969 3.808073 2.432608 13 P 3.972037 5.345566 5.452885 4.903559 3.432042 14 O 4.200290 5.638404 6.018959 5.363431 3.834983 15 O 3.478226 4.860108 5.131999 5.018268 3.756439 16 O 5.563346 6.898961 6.857399 6.200240 4.761763 17 P 2.631962 3.927851 5.123439 5.374799 4.440937 18 O 3.797186 4.746435 6.153103 6.608967 5.866249 19 O 3.052642 4.345237 5.321131 5.739169 4.801869 20 O 3.377111 4.777499 5.791548 5.645588 4.448140 21 H 1.096731 2.166846 2.765815 3.284997 2.721812 22 H 2.137442 1.098141 2.172538 3.477033 3.904936 23 H 3.445060 2.163087 1.098121 2.149139 3.482449 24 H 3.842710 3.476885 2.154857 1.099053 2.170654 25 H 3.287856 3.823562 3.461761 2.148083 1.097773 26 H 4.052875 4.516707 3.606810 2.743236 2.166854 27 H 2.886817 3.650763 3.204878 3.002190 2.198990 28 H 2.734211 1.930452 2.504167 2.614550 3.189378 29 H 3.308202 2.651158 1.959996 3.217999 3.860412 30 H 4.092457 3.775833 3.221017 1.970889 2.566605 31 H 3.677685 5.148445 5.772769 5.289388 3.845395 32 H 6.062428 7.476923 7.580033 6.923447 5.430037 33 H 4.469883 5.455812 6.857440 7.168382 6.341984 34 H 3.099709 4.495902 5.214868 5.456041 4.376024 6 7 8 9 10 6 C 0.000000 7 O 4.343721 0.000000 8 O 4.853681 2.780601 0.000000 9 O 3.030416 4.270290 3.695076 0.000000 10 O 3.807884 4.503574 2.772420 3.577559 0.000000 11 O 2.467064 2.274662 2.994821 3.472100 2.985212 12 O 1.444679 4.813898 5.828342 4.432351 4.804386 13 P 2.660750 4.483108 6.227025 5.202001 5.841596 14 O 3.652988 4.326089 6.211640 6.108954 5.965527 15 O 2.963197 3.913537 5.922534 4.679917 6.088157 16 O 3.746301 6.068351 7.803122 6.460199 7.166127 17 P 4.829554 1.618136 4.384637 5.397093 5.834226 18 O 6.370321 2.467350 4.937782 6.515592 6.897576 19 O 4.722285 2.566149 5.191250 5.170499 6.519744 20 O 4.840454 2.628300 5.085750 6.147850 5.995242 21 H 2.863052 2.058524 3.379878 2.652725 4.245837 22 H 4.601074 2.676059 2.014531 2.676156 3.950672 23 H 4.298942 4.536227 2.605524 2.095983 2.491215 24 H 2.696823 5.178267 4.073382 2.510975 2.086709 25 H 2.115432 4.262892 4.197674 4.008622 2.560806 26 H 1.093075 5.341793 5.472272 3.197811 3.978407 27 H 1.089512 4.093787 4.850260 2.563282 4.338887 28 H 4.602778 3.210298 0.975169 3.874309 1.975598 29 H 3.889658 4.454297 3.885041 0.969908 4.290999 30 H 3.901579 5.009192 3.562492 4.305780 0.970142 31 H 3.943072 3.531481 5.626955 5.985854 5.790214 32 H 4.573718 6.373315 8.299439 7.265404 7.792763 33 H 6.903503 3.120923 5.491896 7.306056 7.342557 34 H 4.035981 3.011357 5.469276 4.918264 6.371778 11 12 13 14 15 11 O 0.000000 12 O 2.990306 0.000000 13 P 3.315156 1.607555 0.000000 14 O 3.339464 2.613974 1.580975 0.000000 15 O 3.398510 2.576780 1.498448 2.607893 0.000000 16 O 4.863144 2.445483 1.607095 2.481939 2.634719 17 P 3.106122 4.866171 4.012113 3.648484 3.371924 18 O 4.478352 6.465115 5.565352 5.080948 4.839023 19 O 3.746554 4.774813 3.762011 3.941596 2.617201 20 O 3.187697 4.490410 3.515799 2.614768 3.420799 21 H 2.077317 3.644164 3.597584 4.185250 2.787116 22 H 3.366811 5.707723 5.940025 6.325452 5.199930 23 H 3.846473 5.661090 6.535508 7.062111 6.225314 24 H 3.387852 3.956700 5.276162 5.925180 5.467924 25 H 1.999251 2.494255 3.607014 3.722231 4.309294 26 H 3.398071 2.027361 3.482754 4.538771 3.872323 27 H 2.731068 2.089671 2.770693 3.967022 2.497788 28 H 2.778267 5.524344 6.087423 5.993730 6.018392 29 H 4.125867 5.240777 5.839269 6.757071 5.105973 30 H 3.233100 4.681080 5.803609 5.809174 6.284143 31 H 2.989703 3.214248 2.195633 1.012695 2.712955 32 H 5.351516 3.236792 2.146959 2.442796 3.117849 33 H 4.926210 6.849393 5.880297 5.148435 5.337802 34 H 3.532564 3.951469 2.871249 3.317776 1.628408 16 17 18 19 20 16 O 0.000000 17 P 5.442679 0.000000 18 O 6.922572 1.599464 0.000000 19 O 5.034450 1.581630 2.509207 0.000000 20 O 4.799214 1.496918 2.584180 2.612392 0.000000 21 H 5.110843 2.794734 4.039563 2.600571 3.652544 22 H 7.477467 4.119575 4.690138 4.309704 5.232215 23 H 7.921365 6.025992 6.908852 6.284730 6.736767 24 H 6.380138 6.315595 7.609983 6.522067 6.546237 25 H 4.764963 4.968447 6.392317 5.507022 4.658367 26 H 4.245074 5.913788 7.441246 5.758406 5.915648 27 H 3.904548 4.531489 6.015789 4.123335 4.822887 28 H 7.615575 4.726127 5.441018 5.627154 5.159558 29 H 7.108143 5.591033 6.537364 5.242937 6.534393 30 H 7.014897 6.188339 7.320772 6.943713 6.116388 31 H 3.360244 2.740445 4.114917 3.297072 1.607230 32 H 0.971054 5.541418 6.922102 5.211162 4.721675 33 H 7.158418 2.131511 0.970844 3.210614 2.555322 34 H 4.087390 2.160908 3.400272 1.006713 2.746392 21 22 23 24 25 21 H 0.000000 22 H 2.417182 0.000000 23 H 3.784849 2.556811 0.000000 24 H 4.031478 4.290731 2.524818 0.000000 25 H 3.708031 4.856735 4.245941 2.593443 0.000000 26 H 3.780355 5.236830 4.433204 2.397173 2.527530 27 H 2.263879 4.151146 4.235843 3.171620 3.045016 28 H 3.716802 2.810963 2.660237 3.621321 3.578828 29 H 2.917432 2.446872 2.345528 3.410545 4.911495 30 H 4.806867 4.826819 3.422273 2.390303 2.254224 31 H 3.788578 5.780937 6.795172 6.008543 3.857970 32 H 5.675622 8.050310 8.654355 7.185393 5.357391 33 H 4.806357 5.507188 7.610741 8.188398 6.729078 34 H 2.469199 4.601411 6.252053 6.126930 5.051320 26 27 28 29 30 26 H 0.000000 27 H 1.772503 0.000000 28 H 5.145918 4.816638 0.000000 29 H 4.100233 3.255871 4.270035 0.000000 30 H 3.996707 4.633972 2.670793 5.102376 0.000000 31 H 4.942361 4.134616 5.496613 6.551430 5.734316 32 H 5.141680 4.738877 8.116254 7.890948 7.605997 33 H 7.986208 6.658570 5.893524 7.395150 7.671547 34 H 5.047195 3.437147 5.782427 5.113486 6.719818 31 32 33 34 31 H 0.000000 32 H 3.303503 0.000000 33 H 4.153357 7.040585 0.000000 34 H 2.894692 4.334184 4.002057 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.991071 0.793786 0.285109 2 6 0 2.508667 0.937666 0.464949 3 6 0 3.099113 -0.467035 0.738770 4 6 0 2.687555 -1.452137 -0.365433 5 6 0 1.166676 -1.441848 -0.622421 6 6 0 0.346425 -2.270996 0.372733 7 8 0 0.457001 2.047899 -0.077640 8 8 0 3.142660 1.570748 -0.617365 9 8 0 2.611692 -1.027524 1.955695 10 8 0 3.401495 -1.033066 -1.533590 11 8 0 0.667621 -0.108456 -0.770359 12 8 0 -0.953637 -2.553293 -0.190511 13 15 0 -2.197451 -1.562755 0.046118 14 8 0 -2.555070 -0.808186 -1.296348 15 8 0 -2.002452 -0.691654 1.249656 16 8 0 -3.373531 -2.653277 0.147875 17 15 0 -1.139579 2.306648 -0.029215 18 8 0 -1.165092 3.905752 -0.006860 19 8 0 -1.621685 1.892157 1.419000 20 8 0 -1.910485 1.722826 -1.171852 21 1 0 0.537427 0.455694 1.224642 22 1 0 2.675766 1.576599 1.342306 23 1 0 4.194508 -0.389714 0.738717 24 1 0 3.000121 -2.462853 -0.067655 25 1 0 0.991321 -1.895301 -1.606665 26 1 0 0.813059 -3.248314 0.520772 27 1 0 0.241113 -1.785615 1.342450 28 1 0 3.183534 0.921261 -1.343623 29 1 0 2.891163 -0.455834 2.687671 30 1 0 3.117489 -1.577338 -2.284778 31 1 0 -2.260085 0.160450 -1.313090 32 1 0 -4.180816 -2.319081 -0.275858 33 1 0 -1.657276 4.234627 -0.776362 34 1 0 -1.877042 0.919000 1.454060 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3562606 0.2796645 0.1877611 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2356.9204364352 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.60824906 A.U. after 11 cycles Convg = 0.5833D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002397492 RMS 0.000468073 Step number 49 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.49D-01 RLast= 2.44D-01 DXMaxT set to 4.07D-01 Eigenvalues --- 0.00153 0.00346 0.00600 0.00738 0.00921 Eigenvalues --- 0.01006 0.01115 0.01289 0.01444 0.01528 Eigenvalues --- 0.03014 0.03674 0.04064 0.04113 0.04598 Eigenvalues --- 0.04793 0.04951 0.05107 0.05395 0.05579 Eigenvalues --- 0.05775 0.05967 0.06105 0.06569 0.06728 Eigenvalues --- 0.07052 0.07269 0.07344 0.07699 0.09146 Eigenvalues --- 0.10065 0.10809 0.11804 0.11955 0.13549 Eigenvalues --- 0.13986 0.14470 0.14682 0.15336 0.15715 Eigenvalues --- 0.15928 0.16034 0.16083 0.16134 0.16398 Eigenvalues --- 0.16556 0.17240 0.17614 0.18004 0.18355 Eigenvalues --- 0.19279 0.20186 0.21768 0.22407 0.23244 Eigenvalues --- 0.24965 0.25707 0.26430 0.26910 0.27151 Eigenvalues --- 0.28065 0.28880 0.30048 0.34127 0.34313 Eigenvalues --- 0.34340 0.34388 0.34413 0.34415 0.34822 Eigenvalues --- 0.37194 0.38445 0.41400 0.41700 0.42478 Eigenvalues --- 0.47539 0.51405 0.51541 0.51654 0.55147 Eigenvalues --- 0.58100 0.64263 0.70350 0.77148 0.77974 Eigenvalues --- 0.81287 0.82888 0.88748 0.95267 0.99720 Eigenvalues --- 1.00188 1.01623 1.03683 1.09488 1.79718 Eigenvalues --- 6.450181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.75308 0.22145 0.02547 Cosine: 1.000 > 0.500 Length: 1.008 GDIIS step was calculated using 3 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00625377 RMS(Int)= 0.00003343 Iteration 2 RMS(Cart)= 0.00007587 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90068 -0.00013 -0.00022 0.00025 0.00002 2.90070 R2 2.66553 0.00076 0.00045 -0.00009 0.00035 2.66588 R3 2.69422 -0.00003 -0.00001 0.00042 0.00042 2.69463 R4 2.07252 -0.00010 -0.00006 -0.00001 -0.00006 2.07246 R5 2.92559 -0.00031 0.00004 -0.00034 -0.00030 2.92529 R6 2.65514 -0.00002 0.00009 -0.00004 0.00005 2.65520 R7 2.07519 -0.00007 -0.00009 -0.00012 -0.00021 2.07497 R8 2.90248 0.00002 0.00007 0.00030 0.00037 2.90285 R9 2.69419 -0.00001 0.00004 -0.00016 -0.00012 2.69408 R10 2.07515 0.00001 -0.00004 0.00004 -0.00000 2.07515 R11 2.91485 0.00010 -0.00005 -0.00025 -0.00030 2.91455 R12 2.70562 0.00002 -0.00004 0.00036 0.00032 2.70595 R13 2.07691 0.00005 0.00003 -0.00001 0.00002 2.07693 R14 2.89728 0.00030 0.00011 0.00001 0.00012 2.89740 R15 2.70493 0.00023 0.00024 -0.00018 0.00006 2.70500 R16 2.07449 0.00004 -0.00002 0.00018 0.00016 2.07465 R17 2.73005 -0.00117 -0.00070 -0.00121 -0.00191 2.72814 R18 2.06561 0.00002 -0.00006 0.00004 -0.00002 2.06559 R19 2.05888 -0.00001 0.00019 -0.00015 0.00003 2.05891 R20 3.05783 0.00062 0.00069 0.00024 0.00093 3.05877 R21 1.84280 -0.00003 -0.00000 0.00023 0.00023 1.84304 R22 1.83286 -0.00003 -0.00003 -0.00002 -0.00005 1.83281 R23 1.83330 -0.00000 0.00002 0.00003 0.00006 1.83336 R24 3.03784 -0.00153 -0.00129 0.00001 -0.00128 3.03656 R25 2.98761 0.00035 0.00060 0.00042 0.00102 2.98863 R26 2.83166 0.00055 -0.00001 0.00002 0.00000 2.83166 R27 3.03697 -0.00059 0.00000 0.00009 0.00009 3.03706 R28 1.91372 0.00036 0.00048 -0.00090 -0.00043 1.91329 R29 1.83503 0.00011 0.00006 0.00013 0.00019 1.83521 R30 3.02255 0.00008 0.00045 0.00019 0.00064 3.02319 R31 2.98885 0.00038 0.00004 0.00082 0.00087 2.98972 R32 2.82876 0.00029 0.00021 -0.00029 -0.00007 2.82869 R33 1.83463 0.00018 0.00006 0.00010 0.00017 1.83480 R34 1.90241 0.00038 0.00095 -0.00087 0.00008 1.90249 A1 1.89772 -0.00098 0.00021 -0.00041 -0.00021 1.89751 A2 1.95019 -0.00002 0.00023 0.00018 0.00041 1.95060 A3 1.91503 0.00029 -0.00009 0.00060 0.00051 1.91554 A4 1.86123 0.00070 0.00013 0.00050 0.00063 1.86186 A5 1.91536 0.00032 -0.00040 -0.00015 -0.00055 1.91480 A6 1.92332 -0.00031 -0.00007 -0.00073 -0.00080 1.92252 A7 1.88887 0.00039 0.00000 0.00064 0.00064 1.88951 A8 1.98025 -0.00004 0.00052 0.00054 0.00106 1.98130 A9 1.87401 -0.00004 -0.00004 -0.00009 -0.00014 1.87387 A10 1.95301 -0.00042 -0.00053 -0.00091 -0.00144 1.95157 A11 1.90559 0.00003 0.00037 0.00038 0.00075 1.90634 A12 1.85940 0.00009 -0.00029 -0.00054 -0.00083 1.85857 A13 1.93114 -0.00021 -0.00009 -0.00046 -0.00055 1.93059 A14 1.95766 0.00019 0.00010 0.00059 0.00069 1.95834 A15 1.89288 -0.00013 -0.00027 -0.00072 -0.00099 1.89189 A16 1.84407 0.00004 -0.00013 0.00019 0.00007 1.84414 A17 1.88853 0.00012 0.00024 0.00008 0.00031 1.88885 A18 1.94846 -0.00001 0.00016 0.00033 0.00049 1.94895 A19 1.96027 0.00006 -0.00014 0.00000 -0.00013 1.96014 A20 1.83922 -0.00004 0.00039 0.00002 0.00041 1.83963 A21 1.89530 -0.00004 -0.00002 0.00025 0.00023 1.89552 A22 1.93241 0.00006 -0.00029 -0.00037 -0.00066 1.93175 A23 1.90889 -0.00007 0.00007 0.00051 0.00058 1.90947 A24 1.92668 0.00003 -0.00001 -0.00044 -0.00045 1.92623 A25 1.99958 -0.00123 0.00059 0.00006 0.00065 2.00022 A26 1.94680 -0.00023 -0.00062 -0.00023 -0.00085 1.94595 A27 1.87981 0.00038 0.00015 0.00019 0.00034 1.88016 A28 1.96528 0.00138 0.00003 0.00111 0.00114 1.96643 A29 1.84742 0.00011 -0.00031 -0.00077 -0.00108 1.84634 A30 1.80949 -0.00034 0.00013 -0.00049 -0.00036 1.80912 A31 1.91141 0.00229 0.00105 0.00133 0.00238 1.91379 A32 1.92096 -0.00089 -0.00014 -0.00068 -0.00083 1.92013 A33 1.96979 -0.00024 0.00011 -0.00016 -0.00005 1.96974 A34 1.83616 -0.00060 -0.00036 -0.00017 -0.00053 1.83562 A35 1.92525 -0.00087 -0.00031 -0.00007 -0.00038 1.92487 A36 1.89552 0.00026 -0.00040 -0.00026 -0.00066 1.89486 A37 2.10373 0.00240 -0.00097 0.00093 -0.00005 2.10368 A38 1.86764 -0.00062 -0.00057 -0.00168 -0.00225 1.86539 A39 1.89013 0.00007 0.00008 0.00000 0.00008 1.89021 A40 1.89818 -0.00004 -0.00015 -0.00003 -0.00018 1.89800 A41 2.01961 0.00011 -0.00024 0.00067 0.00043 2.02004 A42 2.11587 0.00173 0.00208 0.00090 0.00298 2.11886 A43 1.92209 -0.00018 0.00050 -0.00053 -0.00003 1.92206 A44 1.95600 0.00058 0.00055 0.00190 0.00245 1.95844 A45 1.72888 -0.00085 -0.00232 -0.00292 -0.00524 1.72364 A46 2.01972 -0.00002 -0.00064 -0.00076 -0.00140 2.01832 A47 1.78452 0.00006 0.00070 0.00059 0.00129 1.78581 A48 2.02512 0.00023 0.00103 0.00129 0.00232 2.02744 A49 1.98741 0.00027 -0.00012 0.00142 0.00130 1.98871 A50 1.92540 0.00040 0.00020 0.00257 0.00278 1.92818 A51 1.74774 -0.00015 -0.00019 0.00061 0.00042 1.74816 A52 1.86111 -0.00008 -0.00135 -0.00024 -0.00159 1.85952 A53 2.00747 0.00023 0.00083 -0.00013 0.00070 2.00817 A54 1.81764 0.00012 0.00115 -0.00156 -0.00041 1.81724 A55 1.97402 -0.00036 -0.00055 0.00048 -0.00007 1.97395 A56 2.02612 0.00019 0.00008 0.00067 0.00076 2.02687 A57 1.91313 0.00028 0.00007 0.00069 0.00076 1.91389 A58 1.94178 -0.00033 -0.00076 0.00021 -0.00055 1.94123 D1 -3.05520 0.00009 0.00004 0.00111 0.00116 -3.05404 D2 -0.87674 -0.00019 -0.00027 0.00079 0.00052 -0.87622 D3 1.17302 -0.00014 -0.00037 0.00038 0.00001 1.17304 D4 -1.00558 0.00033 0.00047 0.00157 0.00204 -1.00354 D5 1.17288 0.00005 0.00015 0.00125 0.00140 1.17428 D6 -3.06054 0.00010 0.00006 0.00084 0.00089 -3.05965 D7 1.13305 0.00012 0.00047 0.00118 0.00165 1.13470 D8 -2.97168 -0.00016 0.00015 0.00086 0.00101 -2.97067 D9 -0.92191 -0.00010 0.00006 0.00045 0.00051 -0.92141 D10 -2.90966 -0.00059 -0.00191 -0.00078 -0.00270 -2.91235 D11 1.26811 -0.00043 -0.00237 -0.00106 -0.00343 1.26468 D12 -0.81492 -0.00064 -0.00215 -0.00039 -0.00253 -0.81745 D13 1.03092 -0.00037 0.00035 -0.00192 -0.00157 1.02935 D14 3.10237 -0.00113 0.00081 -0.00201 -0.00120 3.10116 D15 -1.10297 -0.00051 0.00036 -0.00230 -0.00193 -1.10490 D16 0.94651 -0.00007 -0.00032 -0.00003 -0.00034 0.94617 D17 -1.10784 -0.00011 -0.00017 -0.00034 -0.00050 -1.10834 D18 3.01533 -0.00013 -0.00025 -0.00064 -0.00088 3.01445 D19 -1.24803 -0.00001 -0.00062 -0.00055 -0.00117 -1.24920 D20 2.98081 -0.00004 -0.00046 -0.00086 -0.00133 2.97948 D21 0.82079 -0.00007 -0.00054 -0.00116 -0.00171 0.81908 D22 2.98114 0.00012 -0.00017 0.00042 0.00026 2.98140 D23 0.92679 0.00008 -0.00001 0.00011 0.00010 0.92689 D24 -1.23322 0.00006 -0.00010 -0.00019 -0.00028 -1.23350 D25 -1.31177 0.00008 0.00458 0.00236 0.00694 -1.30483 D26 0.83171 0.00025 0.00456 0.00291 0.00747 0.83918 D27 2.91317 0.00010 0.00453 0.00252 0.00705 2.92021 D28 -0.88915 -0.00025 -0.00079 -0.00120 -0.00200 -0.89115 D29 1.21627 -0.00017 -0.00097 -0.00164 -0.00261 1.21366 D30 -3.00254 -0.00017 -0.00079 -0.00201 -0.00280 -3.00533 D31 1.23356 -0.00011 -0.00080 -0.00063 -0.00144 1.23213 D32 -2.94420 -0.00003 -0.00098 -0.00107 -0.00205 -2.94624 D33 -0.87982 -0.00003 -0.00079 -0.00144 -0.00224 -0.88206 D34 -2.96062 -0.00004 -0.00056 -0.00011 -0.00067 -2.96129 D35 -0.85519 0.00004 -0.00074 -0.00054 -0.00128 -0.85647 D36 1.20919 0.00004 -0.00055 -0.00092 -0.00147 1.20772 D37 -1.08586 -0.00006 -0.00291 0.00135 -0.00156 -1.08742 D38 3.09182 0.00006 -0.00278 0.00146 -0.00132 3.09050 D39 1.04275 -0.00010 -0.00307 0.00108 -0.00199 1.04076 D40 -1.41050 -0.00026 0.00143 -0.00033 0.00110 -1.40941 D41 0.84805 0.00038 0.00143 0.00107 0.00251 0.85055 D42 2.82258 0.00007 0.00136 0.00047 0.00183 2.82441 D43 2.82191 -0.00029 0.00122 -0.00012 0.00110 2.82302 D44 -1.20272 0.00035 0.00122 0.00129 0.00251 -1.20021 D45 0.77181 0.00004 0.00115 0.00069 0.00183 0.77364 D46 0.69505 -0.00032 0.00136 0.00033 0.00170 0.69675 D47 2.95360 0.00032 0.00137 0.00174 0.00311 2.95671 D48 -1.35505 0.00001 0.00129 0.00114 0.00243 -1.35262 D49 -3.05613 0.00015 0.00368 0.01503 0.01871 -3.03742 D50 -0.93253 0.00023 0.00360 0.01484 0.01844 -0.91409 D51 1.18386 0.00020 0.00350 0.01494 0.01844 1.20230 D52 -2.81554 0.00010 0.00532 -0.00493 0.00039 -2.81515 D53 -0.80506 0.00017 0.00540 -0.00476 0.00064 -0.80442 D54 1.31562 -0.00030 0.00486 -0.00570 -0.00084 1.31478 D55 1.21831 0.00027 0.00563 -0.00567 -0.00004 1.21826 D56 -3.05440 0.00034 0.00571 -0.00550 0.00021 -3.05419 D57 -0.93372 -0.00013 0.00517 -0.00644 -0.00127 -0.93498 D58 -0.74706 -0.00006 0.00564 -0.00518 0.00046 -0.74660 D59 1.26342 0.00002 0.00572 -0.00501 0.00071 1.26413 D60 -2.89908 -0.00045 0.00518 -0.00595 -0.00077 -2.89985 D61 -0.92830 -0.00007 -0.00112 0.00042 -0.00070 -0.92900 D62 1.34815 -0.00078 -0.00082 0.00126 0.00044 1.34859 D63 -2.94643 -0.00022 -0.00109 0.00058 -0.00052 -2.94695 D64 -1.57458 -0.00069 0.01288 -0.00090 0.01198 -1.56260 D65 2.64457 -0.00046 0.01273 -0.00067 0.01206 2.65663 D66 0.60352 0.00000 0.01354 -0.00023 0.01331 0.61683 D67 2.81084 -0.00043 -0.00269 -0.00150 -0.00419 2.80665 D68 0.92223 -0.00048 -0.00348 0.00003 -0.00345 0.91878 D69 -1.35078 -0.00085 -0.00307 -0.00058 -0.00365 -1.35443 D70 1.90445 0.00043 -0.02023 0.00686 -0.01337 1.89108 D71 -0.37048 0.00012 -0.02022 0.00677 -0.01345 -0.38394 D72 -2.51667 0.00009 -0.02032 0.00611 -0.01420 -2.53088 D73 -1.83269 -0.00077 -0.01452 0.00322 -0.01130 -1.84399 D74 0.40781 -0.00013 -0.01386 0.00476 -0.00910 0.39871 D75 2.62587 0.00020 -0.01240 0.00638 -0.00603 2.61984 D76 -2.49010 0.00016 -0.00067 -0.01746 -0.01813 -2.50823 D77 -0.51740 -0.00027 -0.00067 -0.01874 -0.01941 -0.53681 D78 1.69719 -0.00010 -0.00029 -0.01844 -0.01872 1.67847 D79 2.10431 0.00015 0.00144 -0.00308 -0.00164 2.10267 D80 -2.25590 0.00004 0.00025 -0.00357 -0.00331 -2.25922 D81 -0.04094 0.00014 0.00084 -0.00354 -0.00270 -0.04364 D82 -1.56292 -0.00032 -0.01244 0.00903 -0.00341 -1.56633 D83 2.88154 -0.00017 -0.01221 0.00904 -0.00317 2.87837 D84 0.69945 0.00008 -0.01244 0.00918 -0.00326 0.69619 Item Value Threshold Converged? Maximum Force 0.002397 0.002500 YES RMS Force 0.000468 0.001667 YES Maximum Displacement 0.041816 0.010000 NO RMS Displacement 0.006266 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534986 0.000000 3 C 2.498322 1.547997 0.000000 4 C 2.888729 2.535824 1.536123 0.000000 5 C 2.419735 2.940592 2.556754 1.542313 0.000000 6 C 3.135030 3.870864 3.311292 2.588177 1.533237 7 O 1.410726 2.395050 3.738196 4.159772 3.603502 8 O 2.460046 1.405071 2.446873 3.066027 3.604240 9 O 2.956961 2.469171 1.425644 2.361038 2.983445 10 O 3.526493 2.943704 2.361897 1.431925 2.447256 11 O 1.425939 2.452024 2.884199 2.458773 1.431424 12 O 3.903003 4.961688 4.651919 3.808785 2.433887 13 P 3.972419 5.345419 5.452751 4.901354 3.428441 14 O 4.193102 5.629300 6.008797 5.349512 3.821471 15 O 3.485024 4.868298 5.142251 5.026354 3.761321 16 O 5.564278 6.899161 6.857260 6.196154 4.755729 17 P 2.632524 3.928635 5.124619 5.374203 4.440981 18 O 3.797652 4.747282 6.153983 6.609408 5.867895 19 O 3.049701 4.344545 5.320064 5.735094 4.795828 20 O 3.380036 4.779017 5.794396 5.646948 4.451771 21 H 1.096698 2.167204 2.767657 3.286566 2.722581 22 H 2.137270 1.098028 2.172868 3.477026 3.905047 23 H 3.444872 2.162211 1.098120 2.149545 3.482569 24 H 3.843934 3.476818 2.155205 1.099063 2.170950 25 H 3.288194 3.824405 3.462244 2.148263 1.097857 26 H 4.054256 4.516291 3.605673 2.742906 2.166298 27 H 2.889750 3.651327 3.204245 3.002344 2.199020 28 H 2.730421 1.929036 2.503573 2.612440 3.187620 29 H 3.310887 2.652440 1.959974 3.218157 3.860042 30 H 4.078825 3.767338 3.220800 1.970945 2.558193 31 H 3.674497 5.144223 5.768365 5.282465 3.839495 32 H 6.064749 7.478755 7.581807 6.922855 5.428403 33 H 4.471080 5.456146 6.858397 7.169463 6.345535 34 H 3.098966 4.497640 5.216606 5.453293 4.369714 6 7 8 9 10 6 C 0.000000 7 O 4.346577 0.000000 8 O 4.855142 2.781390 0.000000 9 O 3.029268 4.272213 3.694417 0.000000 10 O 3.808113 4.499364 2.769237 3.578281 0.000000 11 O 2.468081 2.275519 2.997171 3.472150 2.982283 12 O 1.443671 4.818705 5.832045 4.430230 4.805376 13 P 2.661510 4.484570 6.226980 5.204066 5.836063 14 O 3.647532 4.321739 6.201646 6.102972 5.946046 15 O 2.971790 3.918213 5.930062 4.693091 6.092378 16 O 3.745394 6.070513 7.802134 6.463777 7.157652 17 P 4.832876 1.618630 4.385602 5.400831 5.829062 18 O 6.373368 2.468421 4.940644 6.517502 6.894767 19 O 4.718273 2.565391 5.191440 5.171780 6.512528 20 O 4.849686 2.629277 5.085859 6.154395 5.990057 21 H 2.865496 2.058270 3.380662 2.656158 4.245049 22 H 4.601503 2.675817 2.013860 2.677387 3.949585 23 H 4.298991 4.535400 2.602232 2.096268 2.492798 24 H 2.698627 5.178920 4.071270 2.512391 2.086551 25 H 2.114718 4.263476 4.200138 4.007842 2.561067 26 H 1.093063 5.343961 5.472072 3.195843 3.978482 27 H 1.089529 4.098059 4.851648 2.561534 4.338787 28 H 4.601115 3.205525 0.975293 3.873440 1.972452 29 H 3.888866 4.457711 3.884947 0.969880 4.291722 30 H 3.897325 4.991515 3.551881 4.306712 0.970172 31 H 3.943466 3.529695 5.622473 5.984716 5.777932 32 H 4.576055 6.376625 8.301218 7.269531 7.788371 33 H 6.909498 3.121703 5.493297 7.308731 7.339372 34 H 4.032522 3.011805 5.470528 4.923659 6.365179 11 12 13 14 15 11 O 0.000000 12 O 2.993324 0.000000 13 P 3.311570 1.606878 0.000000 14 O 3.326370 2.613827 1.581514 0.000000 15 O 3.401092 2.578327 1.498449 2.607206 0.000000 16 O 4.858055 2.439537 1.607145 2.483688 2.636668 17 P 3.105346 4.871047 4.014155 3.648388 3.373277 18 O 4.480078 6.470470 5.567580 5.084159 4.837824 19 O 3.740072 4.769509 3.757612 3.938878 2.611319 20 O 3.189800 4.503419 3.524121 2.620778 3.426032 21 H 2.076914 3.645767 3.599636 4.181628 2.795963 22 H 3.367058 5.708527 5.941044 6.318796 5.209000 23 H 3.846312 5.661191 6.535224 7.050851 6.235739 24 H 3.387795 3.957784 5.276335 5.913406 5.479293 25 H 1.999063 2.495303 3.599746 3.703817 4.310135 26 H 3.398384 2.026091 3.484779 4.533622 3.882600 27 H 2.732816 2.088536 2.776208 3.967617 2.512164 28 H 2.775316 5.524263 6.081079 5.975415 6.020139 29 H 4.126935 5.239050 5.843028 6.753740 5.120677 30 H 3.216905 4.675391 5.786447 5.774325 6.276603 31 H 2.982870 3.219420 2.196818 1.012470 2.711325 32 H 5.350038 3.237589 2.148965 2.452985 3.114334 33 H 4.929544 6.859112 5.886139 5.155967 5.338773 34 H 3.525276 3.943982 2.864362 3.311517 1.621416 16 17 18 19 20 16 O 0.000000 17 P 5.446213 0.000000 18 O 6.926608 1.599803 0.000000 19 O 5.034541 1.582090 2.509439 0.000000 20 O 4.806871 1.496878 2.584374 2.613367 0.000000 21 H 5.115048 2.795609 4.037977 2.597064 3.657464 22 H 7.480143 4.121041 4.690133 4.311325 5.234142 23 H 7.921000 6.026259 6.908821 6.283935 6.737959 24 H 6.378385 6.316873 7.611624 6.520183 6.549853 25 H 4.752940 4.966973 6.393914 5.499082 4.659653 26 H 4.245567 5.916993 7.444015 5.755267 5.924551 27 H 3.910552 4.537624 6.019960 4.122706 4.835329 28 H 7.607265 4.720465 5.438744 5.620564 5.152527 29 H 7.114315 5.596915 6.540720 5.247651 6.542550 30 H 6.994941 6.167786 7.303011 6.922601 6.094293 31 H 3.360733 2.740279 4.117999 3.293459 1.612989 32 H 0.971153 5.544936 6.926123 5.209116 4.730596 33 H 7.165776 2.132401 0.970933 3.212432 2.556342 34 H 4.085668 2.160975 3.400041 1.006756 2.746208 21 22 23 24 25 21 H 0.000000 22 H 2.417279 0.000000 23 H 3.786316 2.556520 0.000000 24 H 4.035262 4.291455 2.524853 0.000000 25 H 3.708256 4.857316 4.246821 2.593096 0.000000 26 H 3.783050 5.236538 4.432254 2.398212 2.526353 27 H 2.267685 4.151578 4.235208 3.173318 3.044557 28 H 3.713867 2.810049 2.660329 3.618796 3.578203 29 H 2.921807 2.449346 2.345237 3.411390 4.911237 30 H 4.796847 4.819771 3.426708 2.396763 2.245220 31 H 3.787596 5.778161 6.789754 6.003693 3.848855 32 H 5.679495 8.053478 8.655945 7.187004 5.351517 33 H 4.806379 5.506226 7.610114 8.190823 6.732736 34 H 2.470413 4.606490 6.254231 6.126897 5.041555 26 27 28 29 30 26 H 0.000000 27 H 1.772087 0.000000 28 H 5.143502 4.814951 0.000000 29 H 4.098264 3.254588 4.270121 0.000000 30 H 3.997015 4.629379 2.658878 5.103161 0.000000 31 H 4.942734 4.139165 5.484371 6.552404 5.705852 32 H 5.145374 4.745551 8.111258 7.896955 7.589640 33 H 7.991825 6.665726 5.889970 7.398879 7.652746 34 H 5.045333 3.439252 5.776171 5.122952 6.699233 31 32 33 34 31 H 0.000000 32 H 3.308446 0.000000 33 H 4.160187 7.048704 0.000000 34 H 2.887174 4.329068 4.002976 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.991776 0.793638 0.286666 2 6 0 2.509851 0.935226 0.464384 3 6 0 3.099517 -0.469952 0.736536 4 6 0 2.684570 -1.453775 -0.367812 5 6 0 1.162991 -1.443414 -0.619646 6 6 0 0.345233 -2.272651 0.377576 7 8 0 0.459392 2.048679 -0.076083 8 8 0 3.144617 1.567185 -0.618170 9 8 0 2.614585 -1.031179 1.954045 10 8 0 3.393773 -1.032782 -1.538369 11 8 0 0.664853 -0.109598 -0.767179 12 8 0 -0.956282 -2.556230 -0.179045 13 15 0 -2.198064 -1.561627 0.046340 14 8 0 -2.543273 -0.808218 -1.300653 15 8 0 -2.012504 -0.687383 1.249092 16 8 0 -3.373021 -2.654247 0.138930 17 15 0 -1.137458 2.309140 -0.029241 18 8 0 -1.161834 3.908480 0.000519 19 8 0 -1.620185 1.888793 1.417581 20 8 0 -1.907991 1.731296 -1.175111 21 1 0 0.538315 0.457274 1.226867 22 1 0 2.678974 1.574307 1.341105 23 1 0 4.194908 -0.392628 0.733729 24 1 0 2.999026 -2.464796 -0.073036 25 1 0 0.983879 -1.897236 -1.603137 26 1 0 0.812920 -3.249720 0.523837 27 1 0 0.243603 -1.787912 1.348027 28 1 0 3.177126 0.918225 -1.345487 29 1 0 2.897217 -0.461095 2.686022 30 1 0 3.094687 -1.564955 -2.292407 31 1 0 -2.254794 0.162189 -1.314265 32 1 0 -4.183583 -2.317542 -0.276710 33 1 0 -1.651073 4.242056 -0.768951 34 1 0 -1.879047 0.916338 1.447228 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3558960 0.2798680 0.1877744 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2356.8482902879 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.60828675 A.U. after 10 cycles Convg = 0.4548D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002290643 RMS 0.000357600 Step number 50 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.36D+00 RLast= 6.21D-02 DXMaxT set to 4.07D-01 Eigenvalues --- 0.00147 0.00345 0.00580 0.00692 0.00910 Eigenvalues --- 0.01012 0.01110 0.01222 0.01444 0.01537 Eigenvalues --- 0.03037 0.03674 0.03857 0.04074 0.04639 Eigenvalues --- 0.04775 0.04966 0.05106 0.05260 0.05435 Eigenvalues --- 0.05773 0.05896 0.06109 0.06584 0.06726 Eigenvalues --- 0.07037 0.07270 0.07351 0.07673 0.09152 Eigenvalues --- 0.10039 0.10764 0.11822 0.11877 0.13641 Eigenvalues --- 0.13684 0.14507 0.14737 0.15344 0.15676 Eigenvalues --- 0.15967 0.16040 0.16084 0.16141 0.16422 Eigenvalues --- 0.16438 0.17232 0.17635 0.17941 0.18584 Eigenvalues --- 0.19397 0.20229 0.21806 0.22085 0.23308 Eigenvalues --- 0.23844 0.25655 0.26326 0.27091 0.27160 Eigenvalues --- 0.27604 0.28902 0.30643 0.34155 0.34305 Eigenvalues --- 0.34338 0.34388 0.34411 0.34417 0.34839 Eigenvalues --- 0.36794 0.38646 0.41429 0.41677 0.42486 Eigenvalues --- 0.47307 0.51295 0.51461 0.51646 0.53281 Eigenvalues --- 0.58107 0.65407 0.71037 0.77163 0.77838 Eigenvalues --- 0.81255 0.86708 0.88763 0.93069 0.99032 Eigenvalues --- 1.00136 1.01546 1.02522 1.14009 1.74694 Eigenvalues --- 5.885011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.47794 -0.31040 -0.12594 -0.37133 -0.03228 DIIS coeff's: 0.36201 Cosine: 0.990 > 0.500 Length: 0.986 GDIIS step was calculated using 6 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.01095093 RMS(Int)= 0.00012307 Iteration 2 RMS(Cart)= 0.00013416 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90070 -0.00017 0.00002 -0.00023 -0.00021 2.90049 R2 2.66588 0.00054 0.00006 -0.00022 -0.00016 2.66572 R3 2.69463 0.00011 0.00037 0.00028 0.00066 2.69529 R4 2.07246 -0.00007 -0.00006 -0.00020 -0.00026 2.07220 R5 2.92529 -0.00010 -0.00029 0.00020 -0.00009 2.92520 R6 2.65520 0.00010 0.00013 0.00045 0.00058 2.65578 R7 2.07497 -0.00001 -0.00006 -0.00001 -0.00008 2.07490 R8 2.90285 0.00004 0.00014 0.00007 0.00020 2.90306 R9 2.69408 -0.00001 -0.00007 -0.00004 -0.00010 2.69397 R10 2.07515 0.00001 0.00003 0.00001 0.00004 2.07519 R11 2.91455 0.00009 -0.00028 -0.00009 -0.00036 2.91419 R12 2.70595 -0.00003 0.00015 -0.00008 0.00007 2.70601 R13 2.07693 0.00004 0.00006 0.00011 0.00017 2.07710 R14 2.89740 0.00016 0.00004 -0.00021 -0.00017 2.89723 R15 2.70500 0.00022 -0.00029 -0.00067 -0.00096 2.70403 R16 2.07465 0.00005 0.00019 0.00019 0.00038 2.07503 R17 2.72814 -0.00073 -0.00150 -0.00171 -0.00321 2.72493 R18 2.06559 0.00002 -0.00000 0.00009 0.00009 2.06568 R19 2.05891 0.00007 0.00010 0.00025 0.00035 2.05926 R20 3.05877 0.00047 0.00067 0.00017 0.00084 3.05961 R21 1.84304 -0.00008 0.00005 -0.00022 -0.00016 1.84287 R22 1.83281 -0.00001 -0.00003 -0.00003 -0.00006 1.83275 R23 1.83336 -0.00000 0.00002 0.00003 0.00005 1.83341 R24 3.03656 -0.00141 -0.00098 -0.00251 -0.00349 3.03307 R25 2.98863 0.00019 0.00030 -0.00002 0.00028 2.98891 R26 2.83166 0.00023 0.00021 0.00041 0.00063 2.83229 R27 3.03706 -0.00076 -0.00017 -0.00190 -0.00207 3.03499 R28 1.91329 0.00027 -0.00059 -0.00056 -0.00115 1.91215 R29 1.83521 -0.00001 0.00006 -0.00016 -0.00009 1.83512 R30 3.02319 -0.00013 0.00021 -0.00098 -0.00077 3.02242 R31 2.98972 -0.00008 0.00047 -0.00061 -0.00014 2.98958 R32 2.82869 0.00040 -0.00015 0.00016 0.00001 2.82870 R33 1.83480 0.00006 0.00011 -0.00014 -0.00003 1.83477 R34 1.90249 0.00055 -0.00021 0.00042 0.00021 1.90271 A1 1.89751 -0.00072 -0.00045 0.00013 -0.00033 1.89719 A2 1.95060 -0.00008 0.00057 -0.00064 -0.00007 1.95053 A3 1.91554 0.00004 0.00040 0.00005 0.00045 1.91600 A4 1.86186 0.00031 0.00019 -0.00100 -0.00081 1.86105 A5 1.91480 0.00047 -0.00021 0.00124 0.00103 1.91583 A6 1.92252 -0.00000 -0.00052 0.00023 -0.00029 1.92223 A7 1.88951 0.00032 0.00070 0.00074 0.00143 1.89095 A8 1.98130 -0.00004 0.00031 -0.00051 -0.00020 1.98110 A9 1.87387 -0.00010 -0.00020 0.00040 0.00020 1.87407 A10 1.95157 -0.00035 -0.00089 -0.00065 -0.00154 1.95003 A11 1.90634 0.00008 0.00035 -0.00006 0.00030 1.90663 A12 1.85857 0.00009 -0.00025 0.00011 -0.00014 1.85843 A13 1.93059 -0.00026 -0.00019 0.00064 0.00045 1.93103 A14 1.95834 0.00021 0.00041 -0.00007 0.00034 1.95868 A15 1.89189 -0.00008 -0.00067 -0.00030 -0.00098 1.89092 A16 1.84414 0.00012 -0.00003 0.00004 0.00000 1.84414 A17 1.88885 0.00005 0.00030 -0.00011 0.00019 1.88904 A18 1.94895 -0.00004 0.00021 -0.00016 0.00005 1.94900 A19 1.96014 0.00017 -0.00021 -0.00072 -0.00094 1.95920 A20 1.83963 -0.00017 0.00034 0.00070 0.00104 1.84067 A21 1.89552 0.00003 -0.00006 -0.00054 -0.00060 1.89492 A22 1.93175 0.00008 -0.00003 0.00046 0.00043 1.93218 A23 1.90947 -0.00014 0.00027 0.00015 0.00041 1.90988 A24 1.92623 0.00003 -0.00032 -0.00005 -0.00037 1.92587 A25 2.00022 -0.00089 -0.00005 -0.00114 -0.00119 1.99903 A26 1.94595 -0.00029 0.00000 0.00011 0.00011 1.94606 A27 1.88016 0.00032 0.00034 0.00069 0.00103 1.88119 A28 1.96643 0.00123 0.00059 0.00039 0.00099 1.96741 A29 1.84634 -0.00010 -0.00078 -0.00007 -0.00085 1.84548 A30 1.80912 -0.00022 -0.00018 0.00018 -0.00000 1.80912 A31 1.91379 0.00121 0.00167 -0.00017 0.00149 1.91528 A32 1.92013 -0.00077 -0.00086 -0.00135 -0.00221 1.91792 A33 1.96974 0.00005 -0.00030 -0.00055 -0.00085 1.96889 A34 1.83562 -0.00029 -0.00020 0.00179 0.00159 1.83722 A35 1.92487 -0.00041 -0.00013 0.00050 0.00037 1.92523 A36 1.89486 0.00016 -0.00020 -0.00006 -0.00026 1.89460 A37 2.10368 0.00229 0.00071 0.00120 0.00191 2.10559 A38 1.86539 -0.00021 -0.00121 -0.00031 -0.00153 1.86386 A39 1.89021 0.00005 0.00015 0.00012 0.00027 1.89048 A40 1.89800 -0.00007 -0.00025 -0.00055 -0.00080 1.89720 A41 2.02004 0.00025 0.00077 0.00016 0.00093 2.02097 A42 2.11886 0.00114 0.00161 0.00231 0.00392 2.12278 A43 1.92206 -0.00000 -0.00059 -0.00113 -0.00173 1.92034 A44 1.95844 0.00005 0.00238 0.00078 0.00316 1.96160 A45 1.72364 -0.00020 -0.00378 -0.00006 -0.00383 1.71981 A46 2.01832 0.00016 -0.00054 -0.00097 -0.00152 2.01680 A47 1.78581 0.00002 0.00234 -0.00006 0.00228 1.78809 A48 2.02744 -0.00008 -0.00031 0.00147 0.00116 2.02860 A49 1.98871 0.00027 0.00094 0.00012 0.00106 1.98977 A50 1.92818 0.00014 0.00157 0.00287 0.00443 1.93261 A51 1.74816 -0.00028 0.00083 -0.00076 0.00007 1.74823 A52 1.85952 0.00015 -0.00098 -0.00032 -0.00130 1.85822 A53 2.00817 0.00010 -0.00010 0.00075 0.00065 2.00882 A54 1.81724 -0.00014 -0.00140 0.00075 -0.00065 1.81659 A55 1.97395 -0.00012 0.00044 -0.00041 0.00003 1.97398 A56 2.02687 0.00020 0.00101 -0.00009 0.00092 2.02779 A57 1.91389 0.00016 0.00112 0.00092 0.00204 1.91592 A58 1.94123 0.00013 -0.00047 0.00045 -0.00001 1.94122 D1 -3.05404 0.00035 0.00207 0.00287 0.00494 -3.04910 D2 -0.87622 0.00011 0.00165 0.00223 0.00389 -0.87233 D3 1.17304 0.00013 0.00139 0.00234 0.00373 1.17676 D4 -1.00354 0.00023 0.00235 0.00135 0.00370 -0.99984 D5 1.17428 -0.00001 0.00194 0.00072 0.00265 1.17693 D6 -3.05965 0.00001 0.00167 0.00082 0.00249 -3.05716 D7 1.13470 0.00019 0.00236 0.00125 0.00361 1.13831 D8 -2.97067 -0.00005 0.00194 0.00061 0.00256 -2.96811 D9 -0.92141 -0.00002 0.00168 0.00072 0.00240 -0.91901 D10 -2.91235 -0.00001 -0.00267 0.00429 0.00162 -2.91073 D11 1.26468 0.00031 -0.00321 0.00555 0.00235 1.26703 D12 -0.81745 -0.00012 -0.00258 0.00518 0.00259 -0.81486 D13 1.02935 -0.00034 -0.00270 0.00034 -0.00236 1.02699 D14 3.10116 -0.00107 -0.00281 -0.00048 -0.00329 3.09787 D15 -1.10490 -0.00033 -0.00324 0.00055 -0.00269 -1.10759 D16 0.94617 0.00006 -0.00035 -0.00116 -0.00151 0.94466 D17 -1.10834 -0.00005 -0.00044 -0.00157 -0.00202 -1.11036 D18 3.01445 -0.00008 -0.00051 -0.00110 -0.00161 3.01284 D19 -1.24920 0.00012 -0.00063 -0.00059 -0.00123 -1.25043 D20 2.97948 0.00001 -0.00073 -0.00101 -0.00174 2.97774 D21 0.81908 -0.00002 -0.00079 -0.00054 -0.00133 0.81775 D22 2.98140 0.00017 -0.00001 -0.00030 -0.00031 2.98109 D23 0.92689 0.00006 -0.00010 -0.00072 -0.00082 0.92607 D24 -1.23350 0.00003 -0.00017 -0.00025 -0.00042 -1.23392 D25 -1.30483 -0.00000 0.00145 0.00400 0.00545 -1.29938 D26 0.83918 0.00012 0.00192 0.00409 0.00601 0.84519 D27 2.92021 0.00008 0.00169 0.00373 0.00542 2.92563 D28 -0.89115 -0.00026 -0.00119 0.00086 -0.00033 -0.89148 D29 1.21366 -0.00017 -0.00112 0.00145 0.00033 1.21400 D30 -3.00533 -0.00022 -0.00135 0.00151 0.00016 -3.00517 D31 1.23213 -0.00008 -0.00082 0.00115 0.00033 1.23246 D32 -2.94624 0.00000 -0.00075 0.00175 0.00099 -2.94525 D33 -0.88206 -0.00004 -0.00098 0.00180 0.00082 -0.88123 D34 -2.96129 -0.00004 -0.00044 0.00092 0.00048 -2.96080 D35 -0.85647 0.00005 -0.00037 0.00152 0.00115 -0.85532 D36 1.20772 0.00000 -0.00060 0.00157 0.00097 1.20869 D37 -1.08742 -0.00008 -0.00088 -0.00312 -0.00400 -1.09142 D38 3.09050 0.00005 -0.00086 -0.00388 -0.00474 3.08577 D39 1.04076 -0.00006 -0.00130 -0.00368 -0.00499 1.03577 D40 -1.40941 -0.00048 0.00027 0.00109 0.00137 -1.40804 D41 0.85055 0.00019 0.00107 0.00073 0.00180 0.85235 D42 2.82441 -0.00004 0.00105 0.00139 0.00244 2.82685 D43 2.82302 -0.00043 -0.00000 0.00038 0.00037 2.82339 D44 -1.20021 0.00025 0.00080 0.00002 0.00081 -1.19940 D45 0.77364 0.00002 0.00078 0.00067 0.00145 0.77510 D46 0.69675 -0.00043 0.00024 0.00004 0.00028 0.69703 D47 2.95671 0.00025 0.00104 -0.00032 0.00072 2.95742 D48 -1.35262 0.00002 0.00102 0.00034 0.00136 -1.35126 D49 -3.03742 0.00006 0.01416 0.00839 0.02255 -3.01486 D50 -0.91409 0.00020 0.01411 0.00820 0.02231 -0.89178 D51 1.20230 0.00010 0.01421 0.00866 0.02287 1.22517 D52 -2.81515 0.00023 -0.00035 -0.00638 -0.00674 -2.82189 D53 -0.80442 0.00013 -0.00013 -0.00509 -0.00522 -0.80964 D54 1.31478 -0.00018 -0.00120 -0.00652 -0.00772 1.30707 D55 1.21826 0.00031 -0.00086 -0.00587 -0.00673 1.21153 D56 -3.05419 0.00022 -0.00064 -0.00458 -0.00521 -3.05940 D57 -0.93498 -0.00009 -0.00171 -0.00600 -0.00771 -0.94270 D58 -0.74660 0.00004 -0.00049 -0.00623 -0.00672 -0.75332 D59 1.26413 -0.00005 -0.00027 -0.00493 -0.00520 1.25893 D60 -2.89985 -0.00036 -0.00134 -0.00636 -0.00770 -2.90755 D61 -0.92900 0.00012 0.00080 -0.00189 -0.00109 -0.93009 D62 1.34859 -0.00031 0.00125 -0.00304 -0.00179 1.34680 D63 -2.94695 0.00000 0.00050 -0.00284 -0.00234 -2.94929 D64 -1.56260 -0.00087 0.00767 -0.00516 0.00251 -1.56009 D65 2.65663 -0.00042 0.00795 -0.00447 0.00348 2.66011 D66 0.61683 -0.00024 0.00836 -0.00563 0.00273 0.61956 D67 2.80665 0.00020 -0.00079 0.00341 0.00262 2.80927 D68 0.91878 0.00040 0.00070 0.00297 0.00367 0.92245 D69 -1.35443 -0.00007 0.00025 0.00278 0.00303 -1.35140 D70 1.89108 0.00006 -0.00479 0.01028 0.00549 1.89657 D71 -0.38394 -0.00020 -0.00551 0.01191 0.00641 -0.37753 D72 -2.53088 -0.00001 -0.00398 0.00988 0.00589 -2.52498 D73 -1.84399 -0.00030 -0.00593 0.00218 -0.00374 -1.84773 D74 0.39871 -0.00009 -0.00361 0.00143 -0.00218 0.39653 D75 2.61984 -0.00008 -0.00254 0.00263 0.00008 2.61993 D76 -2.50823 -0.00008 -0.04669 0.00756 -0.03914 -2.54737 D77 -0.53681 -0.00014 -0.04787 0.00633 -0.04154 -0.57835 D78 1.67847 0.00003 -0.04696 0.00598 -0.04097 1.63750 D79 2.10267 0.00006 -0.01379 0.00453 -0.00926 2.09341 D80 -2.25922 0.00009 -0.01495 0.00414 -0.01080 -2.27002 D81 -0.04364 0.00017 -0.01441 0.00431 -0.01009 -0.05374 D82 -1.56633 -0.00037 0.00156 -0.00280 -0.00125 -1.56758 D83 2.87837 -0.00007 0.00150 -0.00214 -0.00064 2.87773 D84 0.69619 0.00006 0.00136 -0.00214 -0.00077 0.69541 Item Value Threshold Converged? Maximum Force 0.002291 0.002500 YES RMS Force 0.000358 0.001667 YES Maximum Displacement 0.074460 0.010000 NO RMS Displacement 0.010986 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534876 0.000000 3 C 2.499486 1.547947 0.000000 4 C 2.890035 2.536262 1.536231 0.000000 5 C 2.420306 2.940175 2.555882 1.542122 0.000000 6 C 3.135551 3.868545 3.308301 2.586947 1.533147 7 O 1.410640 2.394611 3.738459 4.159019 3.602998 8 O 2.460045 1.405380 2.445809 3.065916 3.604912 9 O 2.959958 2.469363 1.425590 2.361086 2.982652 10 O 3.527489 2.945537 2.362944 1.431960 2.447489 11 O 1.426287 2.452156 2.883746 2.458293 1.430913 12 O 3.897500 4.955798 4.647013 3.808361 2.433724 13 P 3.965985 5.338252 5.446527 4.900099 3.428657 14 O 4.193286 5.630487 6.009392 5.352538 3.824527 15 O 3.474027 4.855713 5.133743 5.023941 3.761304 16 O 5.555524 6.888359 6.845406 6.190125 4.751874 17 P 2.634276 3.929227 5.127510 5.376998 4.444648 18 O 3.798659 4.746574 6.155316 6.609222 5.869036 19 O 3.052130 4.344349 5.325786 5.743371 4.805578 20 O 3.381245 4.780479 5.796494 5.648907 4.454312 21 H 1.096561 2.167337 2.771204 3.290329 2.724312 22 H 2.137293 1.097989 2.173013 3.477453 3.904347 23 H 3.445150 2.161454 1.098141 2.149796 3.481986 24 H 3.845568 3.476910 2.154921 1.099154 2.171153 25 H 3.288955 3.825670 3.462671 2.149016 1.098059 26 H 4.056113 4.515573 3.604583 2.741245 2.164645 27 H 2.891789 3.646047 3.195713 2.996907 2.198487 28 H 2.726734 1.928206 2.503198 2.612056 3.186117 29 H 3.316872 2.654665 1.960085 3.218189 3.860522 30 H 4.066115 3.760220 3.220251 1.970461 2.548843 31 H 3.679491 5.150478 5.774120 5.289250 3.845883 32 H 6.061692 7.475287 7.578241 6.930910 5.439476 33 H 4.469620 5.451686 6.855625 7.164850 6.343733 34 H 3.102037 4.498728 5.224060 5.464946 4.382925 6 7 8 9 10 6 C 0.000000 7 O 4.348250 0.000000 8 O 4.854350 2.778969 0.000000 9 O 3.025573 4.276066 3.693817 0.000000 10 O 3.807597 4.496879 2.770508 3.578852 0.000000 11 O 2.468394 2.275047 2.998584 3.472632 2.981941 12 O 1.441973 4.814448 5.829854 4.422970 4.807183 13 P 2.661326 4.480918 6.224217 5.195610 5.837192 14 O 3.648303 4.323889 6.207679 6.101178 5.951894 15 O 2.976881 3.909388 5.920061 4.685476 6.089937 16 O 3.737640 6.066617 7.797426 6.447051 7.156066 17 P 4.840690 1.619077 4.383880 5.408202 5.829039 18 O 6.380120 2.468525 4.934839 6.525321 6.890080 19 O 4.733759 2.564452 5.188551 5.183079 6.517380 20 O 4.855365 2.630209 5.087568 6.159025 5.990551 21 H 2.867134 2.058821 3.380687 2.662485 4.247962 22 H 4.598395 2.677291 2.013990 2.677587 3.951537 23 H 4.296448 4.534065 2.599246 2.096270 2.493785 24 H 2.697519 5.178886 4.070710 2.511583 2.086391 25 H 2.114132 4.262500 4.203291 4.007276 2.563006 26 H 1.093112 5.346067 5.471257 3.195620 3.976092 27 H 1.089715 4.104082 4.848176 2.550895 4.334821 28 H 4.598651 3.197688 0.975206 3.872930 1.974442 29 H 3.886367 4.465765 3.885528 0.969851 4.292305 30 H 3.891570 4.972303 3.543679 4.306957 0.970197 31 H 3.948489 3.535788 5.632404 5.989294 5.786289 32 H 4.577314 6.377614 8.308617 7.255353 7.805595 33 H 6.915370 3.119031 5.482375 7.313676 7.328714 34 H 4.051191 3.011430 5.470729 4.935016 6.374298 11 12 13 14 15 11 O 0.000000 12 O 2.990680 0.000000 13 P 3.310441 1.605031 0.000000 14 O 3.330214 2.610854 1.581663 0.000000 15 O 3.397129 2.579769 1.498781 2.606368 0.000000 16 O 4.855163 2.433292 1.606050 2.485221 2.636952 17 P 3.108078 4.871908 4.016170 3.652258 3.371638 18 O 4.480436 6.470798 5.570436 5.088683 4.837690 19 O 3.746474 4.776314 3.762499 3.942874 2.614053 20 O 3.192218 4.504033 3.528320 2.626356 3.426752 21 H 2.076910 3.637806 3.588262 4.176347 2.780854 22 H 3.367239 5.700467 5.931014 6.318038 5.193059 23 H 3.845508 5.657516 6.529583 7.052113 6.227003 24 H 3.387599 3.958729 5.275903 5.916025 5.479479 25 H 1.998776 2.497886 3.602805 3.708086 4.312225 26 H 3.397562 2.025873 3.485209 4.532303 3.890931 27 H 2.735820 2.087455 2.779074 3.973706 2.521878 28 H 2.772400 5.521267 6.077010 5.978600 6.009326 29 H 4.129910 5.232262 5.835348 6.753938 5.113378 30 H 3.200538 4.670863 5.777649 5.765476 6.264422 31 H 2.990638 3.218282 2.197203 1.011864 2.710294 32 H 5.360453 3.243590 2.150951 2.471585 3.101435 33 H 4.927170 6.860772 5.893637 5.164408 5.344125 34 H 3.534200 3.953523 2.869932 3.314611 1.625547 16 17 18 19 20 16 O 0.000000 17 P 5.449561 0.000000 18 O 6.932225 1.599394 0.000000 19 O 5.038861 1.582017 2.508424 0.000000 20 O 4.814315 1.496886 2.584059 2.614061 0.000000 21 H 5.100120 2.797894 4.041502 2.601122 3.657052 22 H 7.465607 4.122203 4.691903 4.308929 5.235890 23 H 7.909799 6.027285 6.907474 6.287494 6.738969 24 H 6.371831 6.321040 7.613050 6.531009 6.552610 25 H 4.753236 4.969226 6.393087 5.507721 4.660941 26 H 4.237136 5.925174 7.451262 5.773201 5.929084 27 H 3.904154 4.552764 6.034617 4.145735 4.848649 28 H 7.601972 4.713769 5.427242 5.615424 5.148707 29 H 7.097646 5.608229 6.553700 5.261354 6.550851 30 H 6.986216 6.149716 7.279517 6.912750 6.075219 31 H 3.361706 2.745694 4.123283 3.297753 1.618865 32 H 0.971105 5.547953 6.930416 5.200925 4.744999 33 H 7.178663 2.133418 0.970917 3.216085 2.558173 34 H 4.088797 2.160983 3.399154 1.006870 2.746977 21 22 23 24 25 21 H 0.000000 22 H 2.416826 0.000000 23 H 3.789264 2.556067 0.000000 24 H 4.039845 4.291406 2.525061 0.000000 25 H 3.709249 4.858143 4.247860 2.593688 0.000000 26 H 3.788103 5.235921 4.431540 2.396622 2.521810 27 H 2.271752 4.145126 4.226282 3.166502 3.044571 28 H 3.711318 2.809781 2.660204 3.618847 3.579413 29 H 2.931135 2.452031 2.343715 3.409502 4.911835 30 H 4.787996 4.813990 3.430952 2.404425 2.236296 31 H 3.787484 5.783098 6.795754 6.010067 3.854791 32 H 5.663651 8.041932 8.653890 7.194045 5.372910 33 H 4.808731 5.504847 7.603875 8.188030 6.728521 34 H 2.472916 4.603974 6.260135 6.141200 5.054072 26 27 28 29 30 26 H 0.000000 27 H 1.772110 0.000000 28 H 5.140915 4.809890 0.000000 29 H 4.098584 3.246085 4.270761 0.000000 30 H 3.993479 4.620823 2.650042 5.103303 0.000000 31 H 4.945730 4.150681 5.490287 6.559692 5.696593 32 H 5.146056 4.740990 8.121570 7.879873 7.601720 33 H 7.997161 6.680699 5.872465 7.409136 7.622098 34 H 5.066520 3.465239 5.774996 5.135240 6.695062 31 32 33 34 31 H 0.000000 32 H 3.320617 0.000000 33 H 4.168153 7.064035 0.000000 34 H 2.890070 4.316602 4.006876 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985826 0.793524 0.289631 2 6 0 2.502718 0.938518 0.473632 3 6 0 3.097815 -0.465803 0.737991 4 6 0 2.689484 -1.444907 -0.373146 5 6 0 1.168351 -1.439190 -0.626640 6 6 0 0.354262 -2.276803 0.366438 7 8 0 0.452164 2.048139 -0.072381 8 8 0 3.139345 1.579091 -0.603153 9 8 0 2.613753 -1.036897 1.951186 10 8 0 3.398908 -1.015112 -1.540409 11 8 0 0.665361 -0.107164 -0.768839 12 8 0 -0.948119 -2.556783 -0.185559 13 15 0 -2.191019 -1.568209 0.046917 14 8 0 -2.544798 -0.816998 -1.299255 15 8 0 -2.005627 -0.690517 1.247596 16 8 0 -3.356157 -2.669174 0.145552 17 15 0 -1.145259 2.308654 -0.030170 18 8 0 -1.169886 3.907613 -0.002197 19 8 0 -1.629719 1.890832 1.416723 20 8 0 -1.913535 1.729426 -1.176867 21 1 0 0.529297 0.452666 1.226564 22 1 0 2.667012 1.572852 1.354657 23 1 0 4.192814 -0.382784 0.737493 24 1 0 3.008004 -2.456128 -0.083119 25 1 0 0.990871 -1.889880 -1.612090 26 1 0 0.825238 -3.253811 0.502569 27 1 0 0.257233 -1.799811 1.341395 28 1 0 3.171111 0.935360 -1.335019 29 1 0 2.895939 -0.472435 2.687641 30 1 0 3.087920 -1.530955 -2.300984 31 1 0 -2.263370 0.154822 -1.314564 32 1 0 -4.183363 -2.329090 -0.232757 33 1 0 -1.649517 4.242351 -0.777171 34 1 0 -1.889274 0.918482 1.447569 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3554130 0.2801896 0.1877690 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2356.8147487900 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.60830651 A.U. after 10 cycles Convg = 0.5398D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000557539 RMS 0.000139414 Step number 51 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.03D-01 RLast= 8.86D-02 DXMaxT set to 4.07D-01 Eigenvalues --- 0.00147 0.00326 0.00544 0.00663 0.00913 Eigenvalues --- 0.00966 0.01109 0.01231 0.01424 0.01525 Eigenvalues --- 0.03069 0.03659 0.03757 0.04091 0.04642 Eigenvalues --- 0.04769 0.04965 0.05087 0.05141 0.05434 Eigenvalues --- 0.05784 0.05961 0.06155 0.06617 0.06709 Eigenvalues --- 0.07071 0.07288 0.07344 0.07708 0.09191 Eigenvalues --- 0.10011 0.10705 0.11765 0.11884 0.13540 Eigenvalues --- 0.13627 0.14596 0.14773 0.15367 0.15721 Eigenvalues --- 0.15976 0.16053 0.16103 0.16183 0.16428 Eigenvalues --- 0.16589 0.17300 0.17470 0.17921 0.18624 Eigenvalues --- 0.19373 0.20101 0.21641 0.22024 0.23510 Eigenvalues --- 0.24636 0.25637 0.26350 0.27110 0.27248 Eigenvalues --- 0.27736 0.28994 0.31003 0.34155 0.34299 Eigenvalues --- 0.34337 0.34387 0.34408 0.34416 0.34822 Eigenvalues --- 0.36459 0.38556 0.41445 0.41663 0.42397 Eigenvalues --- 0.45392 0.51199 0.51455 0.51640 0.52552 Eigenvalues --- 0.58148 0.65306 0.71156 0.77152 0.77711 Eigenvalues --- 0.81129 0.87812 0.88803 0.91447 0.98937 Eigenvalues --- 1.00134 1.01562 1.02346 1.16903 1.69244 Eigenvalues --- 6.056821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.358 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.27247 0.08468 -0.17158 0.14042 -0.92422 DIIS coeff's: 0.83923 -0.11252 -0.08467 -0.17469 0.84187 DIIS coeff's: -0.59206 0.13173 -0.29406 -0.06661 0.27075 DIIS coeff's: -0.16076 Cosine: 0.539 > 0.500 Length: 1.482 GDIIS step was calculated using 16 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.00540695 RMS(Int)= 0.00004640 Iteration 2 RMS(Cart)= 0.00005274 RMS(Int)= 0.00000444 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000444 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90049 -0.00002 0.00009 -0.00004 0.00005 2.90055 R2 2.66572 0.00012 0.00040 0.00010 0.00050 2.66622 R3 2.69529 -0.00030 0.00004 -0.00011 -0.00007 2.69522 R4 2.07220 -0.00001 -0.00007 0.00002 -0.00006 2.07214 R5 2.92520 0.00005 -0.00029 -0.00005 -0.00034 2.92486 R6 2.65578 0.00005 0.00013 0.00007 0.00020 2.65598 R7 2.07490 -0.00001 -0.00005 0.00001 -0.00004 2.07486 R8 2.90306 0.00017 0.00008 0.00011 0.00019 2.90325 R9 2.69397 0.00004 -0.00014 0.00009 -0.00005 2.69392 R10 2.07519 0.00000 0.00005 -0.00002 0.00003 2.07522 R11 2.91419 0.00005 -0.00014 0.00018 0.00004 2.91422 R12 2.70601 -0.00004 -0.00009 -0.00003 -0.00012 2.70589 R13 2.07710 0.00000 0.00007 -0.00005 0.00002 2.07712 R14 2.89723 0.00013 -0.00009 0.00024 0.00015 2.89738 R15 2.70403 -0.00015 -0.00030 0.00022 -0.00008 2.70395 R16 2.07503 0.00002 0.00009 0.00005 0.00014 2.07517 R17 2.72493 -0.00022 -0.00087 -0.00028 -0.00115 2.72378 R18 2.06568 0.00001 0.00008 0.00003 0.00011 2.06579 R19 2.05926 -0.00001 -0.00007 -0.00006 -0.00012 2.05914 R20 3.05961 0.00020 -0.00012 0.00010 -0.00002 3.05960 R21 1.84287 0.00002 -0.00005 0.00005 0.00001 1.84288 R22 1.83275 -0.00000 -0.00001 -0.00001 -0.00002 1.83273 R23 1.83341 0.00001 0.00001 0.00002 0.00002 1.83343 R24 3.03307 -0.00038 -0.00009 -0.00070 -0.00079 3.03228 R25 2.98891 0.00016 0.00062 -0.00003 0.00059 2.98950 R26 2.83229 -0.00006 -0.00013 0.00019 0.00006 2.83234 R27 3.03499 -0.00006 -0.00004 -0.00025 -0.00029 3.03471 R28 1.91215 0.00031 0.00019 0.00037 0.00055 1.91270 R29 1.83512 -0.00000 0.00010 -0.00006 0.00004 1.83516 R30 3.02242 0.00009 0.00014 -0.00011 0.00004 3.02245 R31 2.98958 0.00008 0.00076 -0.00003 0.00073 2.99031 R32 2.82870 0.00035 0.00013 0.00021 0.00034 2.82904 R33 1.83477 0.00001 0.00012 -0.00006 0.00006 1.83482 R34 1.90271 0.00016 -0.00028 0.00026 -0.00002 1.90269 A1 1.89719 0.00024 -0.00079 0.00003 -0.00077 1.89642 A2 1.95053 -0.00002 0.00044 0.00025 0.00068 1.95121 A3 1.91600 -0.00002 0.00074 -0.00023 0.00051 1.91651 A4 1.86105 -0.00031 -0.00007 0.00005 -0.00003 1.86102 A5 1.91583 0.00005 -0.00013 -0.00022 -0.00035 1.91549 A6 1.92223 0.00007 -0.00022 0.00012 -0.00010 1.92213 A7 1.89095 0.00006 0.00074 -0.00021 0.00054 1.89148 A8 1.98110 0.00007 0.00019 -0.00002 0.00018 1.98128 A9 1.87407 -0.00005 -0.00004 -0.00016 -0.00020 1.87387 A10 1.95003 -0.00019 -0.00062 -0.00026 -0.00089 1.94914 A11 1.90663 0.00010 0.00016 0.00017 0.00033 1.90696 A12 1.85843 0.00002 -0.00043 0.00050 0.00007 1.85849 A13 1.93103 -0.00019 -0.00020 -0.00033 -0.00053 1.93051 A14 1.95868 0.00012 0.00031 0.00027 0.00057 1.95925 A15 1.89092 -0.00003 -0.00050 -0.00006 -0.00056 1.89036 A16 1.84414 0.00009 0.00010 0.00024 0.00034 1.84448 A17 1.88904 0.00004 0.00011 0.00002 0.00012 1.88916 A18 1.94900 -0.00004 0.00020 -0.00015 0.00005 1.94905 A19 1.95920 0.00006 -0.00018 0.00030 0.00012 1.95932 A20 1.84067 -0.00014 0.00025 -0.00042 -0.00017 1.84050 A21 1.89492 0.00007 -0.00020 0.00014 -0.00007 1.89485 A22 1.93218 0.00005 -0.00003 0.00004 0.00001 1.93220 A23 1.90988 -0.00006 0.00021 -0.00004 0.00017 1.91006 A24 1.92587 0.00003 -0.00006 -0.00003 -0.00009 1.92577 A25 1.99903 -0.00007 -0.00001 -0.00015 -0.00015 1.99888 A26 1.94606 -0.00014 0.00001 0.00005 0.00006 1.94612 A27 1.88119 0.00015 0.00025 0.00010 0.00035 1.88153 A28 1.96741 0.00029 0.00006 0.00015 0.00021 1.96762 A29 1.84548 -0.00014 -0.00019 -0.00010 -0.00029 1.84520 A30 1.80912 -0.00011 -0.00015 -0.00004 -0.00019 1.80893 A31 1.91528 -0.00007 -0.00008 0.00037 0.00029 1.91557 A32 1.91792 -0.00024 -0.00062 0.00009 -0.00053 1.91739 A33 1.96889 0.00025 0.00006 -0.00022 -0.00016 1.96873 A34 1.83722 0.00019 0.00007 0.00015 0.00021 1.83743 A35 1.92523 -0.00013 0.00031 -0.00017 0.00014 1.92537 A36 1.89460 -0.00001 0.00027 -0.00020 0.00007 1.89466 A37 2.10559 -0.00004 0.00103 0.00019 0.00122 2.10681 A38 1.86386 -0.00000 -0.00044 0.00006 -0.00038 1.86348 A39 1.89048 -0.00000 0.00018 -0.00017 0.00001 1.89049 A40 1.89720 -0.00001 -0.00006 -0.00004 -0.00010 1.89710 A41 2.02097 0.00026 0.00050 -0.00011 0.00039 2.02136 A42 2.12278 -0.00028 0.00128 -0.00003 0.00125 2.12403 A43 1.92034 0.00008 0.00111 0.00005 0.00116 1.92150 A44 1.96160 -0.00019 -0.00140 -0.00020 -0.00158 1.96002 A45 1.71981 0.00027 -0.00064 0.00043 -0.00018 1.71963 A46 2.01680 0.00004 0.00016 -0.00017 0.00001 2.01681 A47 1.78809 0.00001 -0.00097 -0.00043 -0.00139 1.78669 A48 2.02860 -0.00015 0.00167 0.00040 0.00207 2.03067 A49 1.98977 -0.00014 0.00044 0.00051 0.00095 1.99072 A50 1.93261 -0.00013 0.00102 -0.00044 0.00059 1.93320 A51 1.74823 -0.00004 -0.00075 -0.00002 -0.00076 1.74747 A52 1.85822 -0.00003 0.00035 -0.00051 -0.00015 1.85807 A53 2.00882 0.00001 0.00055 0.00029 0.00084 2.00966 A54 1.81659 -0.00004 -0.00022 0.00064 0.00042 1.81701 A55 1.97398 0.00007 0.00006 -0.00032 -0.00026 1.97371 A56 2.02779 0.00002 -0.00014 -0.00005 -0.00019 2.02761 A57 1.91592 -0.00007 0.00041 -0.00088 -0.00047 1.91545 A58 1.94122 -0.00017 0.00047 -0.00101 -0.00054 1.94069 D1 -3.04910 0.00029 0.00231 -0.00092 0.00139 -3.04771 D2 -0.87233 0.00014 0.00220 -0.00143 0.00077 -0.87157 D3 1.17676 0.00018 0.00176 -0.00093 0.00083 1.17759 D4 -0.99984 0.00005 0.00198 -0.00070 0.00128 -0.99856 D5 1.17693 -0.00011 0.00187 -0.00121 0.00066 1.17758 D6 -3.05716 -0.00007 0.00143 -0.00071 0.00072 -3.05645 D7 1.13831 0.00010 0.00251 -0.00054 0.00198 1.14029 D8 -2.96811 -0.00005 0.00240 -0.00104 0.00135 -2.96675 D9 -0.91901 -0.00001 0.00196 -0.00054 0.00141 -0.91760 D10 -2.91073 -0.00009 0.00065 0.00153 0.00219 -2.90855 D11 1.26703 -0.00001 0.00061 0.00120 0.00181 1.26884 D12 -0.81486 0.00006 0.00099 0.00114 0.00213 -0.81273 D13 1.02699 -0.00008 -0.00204 -0.00009 -0.00213 1.02487 D14 3.09787 0.00000 -0.00280 0.00011 -0.00269 3.09518 D15 -1.10759 -0.00009 -0.00312 -0.00005 -0.00318 -1.11077 D16 0.94466 0.00005 -0.00058 0.00046 -0.00012 0.94454 D17 -1.11036 -0.00002 -0.00077 0.00021 -0.00057 -1.11092 D18 3.01284 -0.00003 -0.00088 0.00026 -0.00062 3.01222 D19 -1.25043 0.00005 -0.00094 0.00082 -0.00012 -1.25054 D20 2.97774 -0.00002 -0.00113 0.00056 -0.00056 2.97717 D21 0.81775 -0.00003 -0.00123 0.00061 -0.00062 0.81714 D22 2.98109 0.00008 -0.00013 0.00026 0.00012 2.98121 D23 0.92607 0.00001 -0.00032 -0.00000 -0.00032 0.92574 D24 -1.23392 -0.00000 -0.00043 0.00005 -0.00037 -1.23429 D25 -1.29938 -0.00001 0.00063 -0.00116 -0.00054 -1.29991 D26 0.84519 -0.00003 0.00127 -0.00165 -0.00038 0.84481 D27 2.92563 -0.00000 0.00085 -0.00128 -0.00044 2.92519 D28 -0.89148 -0.00011 -0.00075 -0.00013 -0.00088 -0.89235 D29 1.21400 -0.00011 -0.00072 -0.00018 -0.00090 1.21310 D30 -3.00517 -0.00012 -0.00076 -0.00037 -0.00112 -3.00630 D31 1.23246 -0.00001 -0.00043 0.00016 -0.00027 1.23219 D32 -2.94525 -0.00002 -0.00040 0.00011 -0.00029 -2.94554 D33 -0.88123 -0.00002 -0.00044 -0.00008 -0.00052 -0.88175 D34 -2.96080 0.00001 -0.00008 0.00012 0.00004 -2.96076 D35 -0.85532 0.00001 -0.00006 0.00007 0.00002 -0.85531 D36 1.20869 -0.00000 -0.00009 -0.00012 -0.00021 1.20848 D37 -1.09142 -0.00006 0.00082 -0.00214 -0.00132 -1.09273 D38 3.08577 0.00004 0.00083 -0.00204 -0.00122 3.08455 D39 1.03577 -0.00004 0.00053 -0.00213 -0.00159 1.03418 D40 -1.40804 -0.00023 0.00095 -0.00057 0.00037 -1.40767 D41 0.85235 -0.00000 0.00104 -0.00045 0.00059 0.85294 D42 2.82685 -0.00012 0.00101 -0.00043 0.00058 2.82744 D43 2.82339 -0.00012 0.00076 -0.00026 0.00049 2.82388 D44 -1.19940 0.00011 0.00085 -0.00015 0.00071 -1.19869 D45 0.77510 -0.00001 0.00082 -0.00012 0.00071 0.77580 D46 0.69703 -0.00015 0.00072 -0.00023 0.00048 0.69751 D47 2.95742 0.00008 0.00081 -0.00011 0.00070 2.95812 D48 -1.35126 -0.00004 0.00078 -0.00009 0.00070 -1.35057 D49 -3.01486 0.00004 0.00481 0.00267 0.00749 -3.00738 D50 -0.89178 0.00005 0.00474 0.00280 0.00754 -0.88425 D51 1.22517 0.00003 0.00494 0.00276 0.00770 1.23287 D52 -2.82189 -0.00018 -0.00262 -0.00129 -0.00391 -2.82580 D53 -0.80964 -0.00012 -0.00294 -0.00085 -0.00379 -0.81343 D54 1.30707 -0.00013 -0.00300 -0.00119 -0.00419 1.30287 D55 1.21153 -0.00019 -0.00269 -0.00136 -0.00405 1.20749 D56 -3.05940 -0.00014 -0.00302 -0.00092 -0.00393 -3.06333 D57 -0.94270 -0.00015 -0.00308 -0.00126 -0.00433 -0.94703 D58 -0.75332 -0.00012 -0.00244 -0.00132 -0.00376 -0.75708 D59 1.25893 -0.00007 -0.00276 -0.00088 -0.00364 1.25529 D60 -2.90755 -0.00008 -0.00282 -0.00122 -0.00404 -2.91159 D61 -0.93009 0.00007 0.00031 0.00084 0.00114 -0.92895 D62 1.34680 0.00011 0.00037 0.00080 0.00117 1.34797 D63 -2.94929 0.00002 0.00009 0.00073 0.00082 -2.94847 D64 -1.56009 -0.00056 -0.00142 -0.00054 -0.00196 -1.56205 D65 2.66011 -0.00034 -0.00068 -0.00092 -0.00160 2.65851 D66 0.61956 -0.00038 -0.00118 -0.00068 -0.00186 0.61770 D67 2.80927 0.00014 0.00062 -0.00005 0.00057 2.80984 D68 0.92245 0.00020 0.00103 -0.00059 0.00044 0.92289 D69 -1.35140 0.00020 0.00048 -0.00031 0.00017 -1.35123 D70 1.89657 -0.00038 0.00500 0.00074 0.00573 1.90230 D71 -0.37753 -0.00034 0.00492 0.00110 0.00604 -0.37149 D72 -2.52498 -0.00024 0.00397 0.00046 0.00443 -2.52055 D73 -1.84773 0.00012 -0.00024 0.00029 0.00003 -1.84770 D74 0.39653 -0.00004 -0.00105 -0.00008 -0.00112 0.39541 D75 2.61993 -0.00021 0.00046 -0.00002 0.00046 2.62039 D76 -2.54737 -0.00012 0.02890 0.00094 0.02982 -2.51755 D77 -0.57835 0.00005 0.02963 0.00101 0.03064 -0.54771 D78 1.63750 -0.00000 0.03018 0.00071 0.03090 1.66840 D79 2.09341 0.00014 0.01394 0.00300 0.01695 2.11036 D80 -2.27002 0.00008 0.01402 0.00263 0.01665 -2.25337 D81 -0.05374 0.00012 0.01374 0.00282 0.01656 -0.03718 D82 -1.56758 0.00001 0.00675 0.00127 0.00802 -1.55956 D83 2.87773 0.00008 0.00752 0.00122 0.00874 2.88647 D84 0.69541 0.00001 0.00770 0.00118 0.00888 0.70429 Item Value Threshold Converged? Maximum Force 0.000558 0.002500 YES RMS Force 0.000139 0.001667 YES Maximum Displacement 0.032280 0.010000 NO RMS Displacement 0.005420 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534903 0.000000 3 C 2.499846 1.547767 0.000000 4 C 2.889889 2.535732 1.536331 0.000000 5 C 2.420535 2.940168 2.556085 1.542141 0.000000 6 C 3.136755 3.868729 3.308194 2.586906 1.533225 7 O 1.410904 2.394188 3.738394 4.158230 3.603256 8 O 2.460294 1.405484 2.445007 3.064543 3.604874 9 O 2.961321 2.469663 1.425561 2.361449 2.983041 10 O 3.526102 2.944190 2.362827 1.431896 2.447466 11 O 1.426250 2.452715 2.884295 2.458322 1.430871 12 O 3.895307 4.953731 4.645749 3.808591 2.433545 13 P 3.964355 5.336322 5.444680 4.900757 3.430275 14 O 4.196278 5.634975 6.014503 5.360188 3.832216 15 O 3.468065 4.847854 5.125423 5.018568 3.758254 16 O 5.553456 6.885554 6.842129 6.189749 4.752474 17 P 2.635401 3.929123 5.128780 5.378732 4.448013 18 O 3.798740 4.744360 6.154309 6.608283 5.870505 19 O 3.053744 4.344116 5.328065 5.747359 4.811437 20 O 3.383345 4.782488 5.799723 5.652847 4.459405 21 H 1.096531 2.167712 2.773093 3.292183 2.725910 22 H 2.137152 1.097966 2.173079 3.477228 3.904331 23 H 3.445118 2.160890 1.098157 2.149988 3.482221 24 H 3.845974 3.476528 2.154966 1.099163 2.171305 25 H 3.288963 3.825836 3.463170 2.149348 1.098134 26 H 4.058428 4.517363 3.606612 2.742127 2.164373 27 H 2.894609 3.645777 3.193246 2.994780 2.198393 28 H 2.726978 1.928041 2.501720 2.609812 3.185786 29 H 3.319216 2.655689 1.960055 3.218453 3.861277 30 H 4.060179 3.755954 3.219745 1.970346 2.545692 31 H 3.684734 5.157311 5.781556 5.298630 3.855215 32 H 6.061826 7.474150 7.574987 6.925793 5.434390 33 H 4.475051 5.457597 6.861577 7.170780 6.350110 34 H 3.097584 4.492599 5.220376 5.464443 4.385080 6 7 8 9 10 6 C 0.000000 7 O 4.350427 0.000000 8 O 4.854539 2.778122 0.000000 9 O 3.025629 4.277774 3.693539 0.000000 10 O 3.807630 4.493904 2.767814 3.578963 0.000000 11 O 2.468597 2.275204 2.999857 3.473308 2.981573 12 O 1.441362 4.813262 5.828710 4.421335 4.808021 13 P 2.661355 4.481566 6.224673 5.192038 5.839244 14 O 3.652244 4.327413 6.215498 6.103639 5.961753 15 O 2.974360 3.907836 5.914624 4.675985 6.085374 16 O 3.735574 6.067392 7.797434 6.441233 7.157905 17 P 4.846709 1.619068 4.383284 5.411435 5.828360 18 O 6.385341 2.467748 4.930807 6.527417 6.885603 19 O 4.743165 2.564606 5.187725 5.187675 6.518852 20 O 4.861957 2.631049 5.090061 6.163141 5.993019 21 H 2.869962 2.058780 3.381037 2.665847 4.248375 22 H 4.598614 2.676936 2.014113 2.678177 3.950436 23 H 4.296415 4.533139 2.597406 2.096292 2.493766 24 H 2.697749 5.178756 4.069025 2.512214 2.086277 25 H 2.114034 4.262214 4.203459 4.007785 2.563632 26 H 1.093170 5.348765 5.472037 3.198915 3.976342 27 H 1.089649 4.109151 4.848187 2.547730 4.333162 28 H 4.598344 3.197068 0.975209 3.871851 1.970751 29 H 3.886905 4.468732 3.885787 0.969839 4.292175 30 H 3.890012 4.963690 3.537667 4.307268 0.970208 31 H 3.954468 3.540972 5.642407 5.994413 5.797294 32 H 4.572262 6.381807 8.308024 7.252688 7.800178 33 H 6.922219 3.124943 5.489766 7.319869 7.333555 34 H 4.057118 3.007349 5.465397 4.932755 6.372263 11 12 13 14 15 11 O 0.000000 12 O 2.988607 0.000000 13 P 3.311049 1.604613 0.000000 14 O 3.336714 2.611828 1.581976 0.000000 15 O 3.393861 2.578077 1.498812 2.606667 0.000000 16 O 4.855336 2.432671 1.605899 2.483954 2.638542 17 P 3.110428 4.874639 4.021019 3.655838 3.377380 18 O 4.481244 6.473422 5.576367 5.093219 4.845214 19 O 3.750068 4.782042 3.767442 3.943585 2.621194 20 O 3.196227 4.507853 3.535634 2.632278 3.435145 21 H 2.076783 3.635656 3.583893 4.175050 2.771561 22 H 3.367467 5.697753 5.927348 6.320107 5.183461 23 H 3.845970 5.656746 6.528034 7.057923 6.218535 24 H 3.387753 3.960134 5.277001 5.923640 5.474804 25 H 1.998649 2.499185 3.606962 3.718580 4.311807 26 H 3.397620 2.025551 3.484790 4.535061 3.889129 27 H 2.737617 2.086972 2.779220 3.977832 2.519751 28 H 2.773940 5.520645 6.078893 5.988738 6.005154 29 H 4.131330 5.230712 5.831572 6.756022 5.103760 30 H 3.194680 4.670016 5.777327 5.771667 6.257762 31 H 2.999535 3.219961 2.198339 1.012157 2.711411 32 H 5.357493 3.235634 2.151225 2.460982 3.115526 33 H 4.933531 6.863532 5.897786 5.167822 5.348798 34 H 3.533740 3.957963 2.874541 3.315276 1.632452 16 17 18 19 20 16 O 0.000000 17 P 5.455057 0.000000 18 O 6.939780 1.599413 0.000000 19 O 5.044108 1.582403 2.509155 0.000000 20 O 4.822423 1.497066 2.584000 2.614391 0.000000 21 H 5.095209 2.798330 4.042015 2.602382 3.657524 22 H 7.460830 4.121006 4.689147 4.306580 5.236518 23 H 7.906845 6.027455 6.904676 6.288575 6.741556 24 H 6.371568 6.323856 7.613281 6.536738 6.557361 25 H 4.756882 4.972266 6.393983 5.513562 4.666110 26 H 4.233923 5.931444 7.456770 5.783860 5.935139 27 H 3.901443 4.562430 6.043937 4.158821 4.858429 28 H 7.603535 4.714252 5.424121 5.616138 5.152616 29 H 7.091335 5.612120 6.556837 5.265910 6.555367 30 H 6.986772 6.143353 7.269140 6.909901 6.071559 31 H 3.361324 2.748924 4.127146 3.296999 1.624037 32 H 0.971125 5.559226 6.945760 5.217108 4.754322 33 H 7.183218 2.133134 0.970947 3.210978 2.557149 34 H 4.094666 2.160957 3.400515 1.006860 2.749383 21 22 23 24 25 21 H 0.000000 22 H 2.416603 0.000000 23 H 3.790844 2.555859 0.000000 24 H 4.042748 4.291482 2.525125 0.000000 25 H 3.710419 4.858258 4.248459 2.593882 0.000000 26 H 3.793116 5.238419 4.433672 2.397958 2.519798 27 H 2.276638 4.144850 4.223528 3.163825 3.044716 28 H 3.711828 2.809665 2.657674 3.616007 3.579476 29 H 2.935222 2.453580 2.343191 3.409735 4.912633 30 H 4.784668 4.810317 3.432000 2.407090 2.233383 31 H 3.788007 5.787440 6.803710 6.019284 3.865888 32 H 5.664050 8.041690 8.650398 7.188293 5.366033 33 H 4.811139 5.509463 7.609294 8.194272 6.734776 34 H 2.466470 4.595268 6.255558 6.142579 5.057554 26 27 28 29 30 26 H 0.000000 27 H 1.772146 0.000000 28 H 5.140420 4.809253 0.000000 29 H 4.102212 3.244029 4.270114 0.000000 30 H 3.993112 4.617846 2.643068 5.103305 0.000000 31 H 4.950729 4.157660 5.502574 6.564612 5.702703 32 H 5.138026 4.741640 8.119879 7.879090 7.591601 33 H 8.004173 6.690540 5.880943 7.416104 7.620383 34 H 5.073674 3.473785 5.771636 5.132302 6.689895 31 32 33 34 31 H 0.000000 32 H 3.315258 0.000000 33 H 4.171029 7.073998 0.000000 34 H 2.889070 4.334756 4.003749 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984162 0.791785 0.289724 2 6 0 2.500731 0.936628 0.476715 3 6 0 3.096322 -0.467706 0.738825 4 6 0 2.689971 -1.444067 -0.375586 5 6 0 1.169058 -1.439342 -0.630535 6 6 0 0.355067 -2.280440 0.359795 7 8 0 0.452042 2.047413 -0.072071 8 8 0 3.139487 1.579176 -0.597764 9 8 0 2.611671 -1.042269 1.950111 10 8 0 3.400007 -1.009957 -1.540800 11 8 0 0.664760 -0.107582 -0.770139 12 8 0 -0.947957 -2.556206 -0.191209 13 15 0 -2.190762 -1.569966 0.048682 14 8 0 -2.553484 -0.816174 -1.294031 15 8 0 -1.998503 -0.694527 1.249965 16 8 0 -3.353881 -2.672676 0.149157 17 15 0 -1.144753 2.311809 -0.030564 18 8 0 -1.164303 3.910869 -0.003247 19 8 0 -1.630693 1.895375 1.416656 20 8 0 -1.915082 1.734845 -1.177260 21 1 0 0.525317 0.450583 1.225365 22 1 0 2.663148 1.569396 1.359186 23 1 0 4.191240 -0.383415 0.739609 24 1 0 3.009564 -2.455735 -0.088274 25 1 0 0.992608 -1.887909 -1.617223 26 1 0 0.825387 -3.258560 0.490556 27 1 0 0.260290 -1.807817 1.337027 28 1 0 3.172981 0.936328 -1.330333 29 1 0 2.893680 -0.480060 2.688338 30 1 0 3.085412 -1.519149 -2.304382 31 1 0 -2.274016 0.156511 -1.309640 32 1 0 -4.176050 -2.343136 -0.248996 33 1 0 -1.655844 4.246098 -0.770545 34 1 0 -1.885373 0.921793 1.448988 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3549068 0.2802730 0.1876513 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2356.3270512118 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.60830229 A.U. after 10 cycles Convg = 0.4007D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002943663 RMS 0.000511048 Step number 52 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.49D+00 RLast= 6.59D-02 DXMaxT set to 2.04D-01 Eigenvalues --- 0.00142 0.00339 0.00557 0.00665 0.00904 Eigenvalues --- 0.00997 0.01113 0.01243 0.01409 0.01556 Eigenvalues --- 0.03069 0.03545 0.03666 0.04092 0.04639 Eigenvalues --- 0.04772 0.04947 0.05010 0.05127 0.05431 Eigenvalues --- 0.05793 0.05981 0.06139 0.06616 0.06710 Eigenvalues --- 0.07081 0.07284 0.07344 0.07722 0.09189 Eigenvalues --- 0.09987 0.10688 0.11754 0.11903 0.13610 Eigenvalues --- 0.13634 0.14596 0.14741 0.15365 0.15839 Eigenvalues --- 0.16017 0.16086 0.16103 0.16170 0.16429 Eigenvalues --- 0.16604 0.17300 0.17676 0.17922 0.18735 Eigenvalues --- 0.19275 0.20231 0.21423 0.22258 0.23474 Eigenvalues --- 0.24859 0.25653 0.26568 0.27177 0.27521 Eigenvalues --- 0.27780 0.29616 0.30796 0.34153 0.34297 Eigenvalues --- 0.34338 0.34387 0.34407 0.34417 0.34811 Eigenvalues --- 0.36198 0.38767 0.41444 0.41653 0.42293 Eigenvalues --- 0.44573 0.51304 0.51464 0.51638 0.53043 Eigenvalues --- 0.58134 0.65341 0.71151 0.77140 0.77819 Eigenvalues --- 0.81214 0.87091 0.88825 0.90019 0.99056 Eigenvalues --- 1.00132 1.01691 1.02387 1.15459 1.70257 Eigenvalues --- 5.956091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: -0.008 < 0.000 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.01485 0.19098 -0.31436 0.10679 -0.01060 DIIS coeff's: -0.22630 0.29965 -0.04296 0.13150 -0.23053 DIIS coeff's: 0.29447 -0.20470 0.09708 -0.10838 0.02080 DIIS coeff's: 0.11514 -0.01823 -0.05828 -0.08027 0.01592 DIIS coeff's: 0.00742 Cosine: 0.303 > 0.000 Length: 0.562 GDIIS step was calculated using 21 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.00134931 RMS(Int)= 0.00000542 Iteration 2 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000487 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000487 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90055 0.00013 -0.00012 0.00006 -0.00006 2.90049 R2 2.66622 -0.00056 0.00007 -0.00004 0.00003 2.66625 R3 2.69522 -0.00101 0.00003 -0.00010 -0.00007 2.69515 R4 2.07214 0.00000 -0.00002 0.00006 0.00003 2.07218 R5 2.92486 0.00038 0.00008 -0.00000 0.00009 2.92494 R6 2.65598 0.00000 0.00011 -0.00006 0.00004 2.65602 R7 2.07486 -0.00000 -0.00001 -0.00002 -0.00003 2.07483 R8 2.90325 0.00036 0.00011 -0.00005 0.00006 2.90331 R9 2.69392 0.00002 0.00005 -0.00001 0.00004 2.69396 R10 2.07522 -0.00001 -0.00001 -0.00001 -0.00002 2.07520 R11 2.91422 -0.00017 0.00005 -0.00017 -0.00012 2.91410 R12 2.70589 0.00006 -0.00005 0.00018 0.00013 2.70602 R13 2.07712 0.00000 0.00003 -0.00005 -0.00002 2.07710 R14 2.89738 -0.00045 -0.00002 0.00007 0.00004 2.89742 R15 2.70395 -0.00096 -0.00014 0.00010 -0.00004 2.70391 R16 2.07517 0.00000 0.00005 -0.00001 0.00004 2.07522 R17 2.72378 -0.00031 -0.00039 -0.00001 -0.00040 2.72338 R18 2.06579 0.00000 -0.00000 0.00000 0.00000 2.06579 R19 2.05914 0.00004 0.00010 -0.00006 0.00004 2.05918 R20 3.05960 0.00013 0.00014 -0.00001 0.00013 3.05973 R21 1.84288 0.00003 0.00000 0.00003 0.00004 1.84291 R22 1.83273 0.00000 0.00000 -0.00001 -0.00001 1.83272 R23 1.83343 0.00001 0.00000 0.00001 0.00001 1.83344 R24 3.03228 0.00031 -0.00056 -0.00016 -0.00072 3.03156 R25 2.98950 0.00027 -0.00005 -0.00001 -0.00006 2.98944 R26 2.83234 -0.00004 0.00013 0.00002 0.00014 2.83249 R27 3.03471 0.00003 -0.00019 0.00004 -0.00015 3.03456 R28 1.91270 -0.00002 0.00005 0.00021 0.00026 1.91296 R29 1.83516 -0.00006 -0.00003 0.00001 -0.00002 1.83514 R30 3.02245 0.00004 -0.00009 0.00005 -0.00004 3.02241 R31 2.99031 0.00030 -0.00000 0.00008 0.00008 2.99038 R32 2.82904 0.00025 0.00007 0.00006 0.00013 2.82917 R33 1.83482 -0.00001 -0.00002 0.00002 -0.00001 1.83482 R34 1.90269 -0.00005 0.00012 0.00018 0.00029 1.90299 A1 1.89642 0.00183 0.00006 0.00001 0.00008 1.89650 A2 1.95121 0.00009 0.00008 0.00011 0.00018 1.95139 A3 1.91651 -0.00018 -0.00020 -0.00007 -0.00028 1.91623 A4 1.86102 -0.00138 -0.00016 -0.00006 -0.00022 1.86080 A5 1.91549 -0.00050 0.00018 -0.00010 0.00008 1.91556 A6 1.92213 0.00013 0.00005 0.00011 0.00016 1.92230 A7 1.89148 -0.00041 0.00001 -0.00007 -0.00006 1.89142 A8 1.98128 0.00019 -0.00006 0.00031 0.00025 1.98153 A9 1.87387 0.00006 -0.00016 -0.00006 -0.00023 1.87365 A10 1.94914 0.00014 0.00000 0.00010 0.00010 1.94924 A11 1.90696 0.00013 0.00012 -0.00015 -0.00003 1.90693 A12 1.85849 -0.00009 0.00009 -0.00015 -0.00006 1.85844 A13 1.93051 0.00013 0.00011 -0.00001 0.00010 1.93061 A14 1.95925 -0.00018 0.00001 -0.00003 -0.00002 1.95923 A15 1.89036 0.00011 -0.00003 0.00005 0.00002 1.89038 A16 1.84448 -0.00001 -0.00004 -0.00001 -0.00005 1.84444 A17 1.88916 -0.00006 0.00004 -0.00011 -0.00007 1.88909 A18 1.94905 0.00001 -0.00009 0.00010 0.00001 1.94906 A19 1.95932 -0.00047 -0.00005 0.00005 -0.00001 1.95931 A20 1.84050 0.00024 0.00002 0.00002 0.00004 1.84055 A21 1.89485 0.00009 -0.00003 0.00005 0.00003 1.89488 A22 1.93220 -0.00002 0.00015 -0.00013 0.00002 1.93222 A23 1.91006 0.00024 -0.00005 0.00002 -0.00002 1.91003 A24 1.92577 -0.00010 -0.00004 -0.00002 -0.00006 1.92571 A25 1.99888 0.00107 -0.00029 0.00019 -0.00009 1.99879 A26 1.94612 0.00048 0.00025 -0.00014 0.00010 1.94622 A27 1.88153 -0.00012 0.00013 -0.00014 -0.00000 1.88153 A28 1.96762 -0.00157 0.00009 -0.00016 -0.00007 1.96755 A29 1.84520 0.00002 -0.00012 0.00020 0.00008 1.84527 A30 1.80893 0.00005 -0.00006 0.00006 0.00000 1.80894 A31 1.91557 -0.00176 0.00010 0.00046 0.00056 1.91613 A32 1.91739 0.00057 -0.00039 0.00017 -0.00022 1.91717 A33 1.96873 0.00020 -0.00009 -0.00011 -0.00020 1.96853 A34 1.83743 0.00110 0.00034 -0.00042 -0.00008 1.83734 A35 1.92537 0.00014 -0.00003 0.00005 0.00002 1.92539 A36 1.89466 -0.00017 0.00012 -0.00018 -0.00007 1.89459 A37 2.10681 -0.00294 0.00027 -0.00023 0.00004 2.10685 A38 1.86348 0.00004 0.00007 0.00005 0.00012 1.86360 A39 1.89049 -0.00001 0.00001 -0.00005 -0.00004 1.89044 A40 1.89710 0.00001 -0.00010 0.00020 0.00009 1.89720 A41 2.02136 0.00013 0.00002 0.00000 -0.00000 2.02136 A42 2.12403 -0.00245 0.00086 -0.00017 0.00069 2.12472 A43 1.92150 -0.00044 -0.00058 -0.00009 -0.00067 1.92083 A44 1.96002 0.00001 0.00031 0.00023 0.00056 1.96058 A45 1.71963 0.00090 0.00036 0.00007 0.00045 1.72008 A46 2.01681 -0.00016 0.00006 0.00003 0.00009 2.01690 A47 1.78669 0.00015 0.00042 -0.00010 0.00033 1.78703 A48 2.03067 -0.00033 -0.00060 -0.00017 -0.00078 2.02989 A49 1.99072 -0.00023 0.00021 0.00022 0.00043 1.99115 A50 1.93320 -0.00022 0.00001 -0.00018 -0.00017 1.93303 A51 1.74747 0.00005 0.00003 -0.00018 -0.00014 1.74733 A52 1.85807 -0.00007 -0.00018 0.00047 0.00030 1.85837 A53 2.00966 0.00000 0.00016 -0.00004 0.00011 2.00977 A54 1.81701 0.00016 0.00002 0.00003 0.00005 1.81706 A55 1.97371 0.00032 -0.00015 -0.00005 -0.00020 1.97351 A56 2.02761 -0.00039 0.00009 -0.00021 -0.00012 2.02749 A57 1.91545 -0.00007 0.00007 -0.00041 -0.00034 1.91511 A58 1.94069 0.00001 0.00024 -0.00009 0.00015 1.94084 D1 -3.04771 0.00031 0.00013 0.00016 0.00029 -3.04741 D2 -0.87157 0.00031 0.00010 0.00045 0.00056 -0.87101 D3 1.17759 0.00035 0.00008 0.00041 0.00048 1.17807 D4 -0.99856 -0.00018 0.00003 0.00015 0.00018 -0.99838 D5 1.17758 -0.00018 -0.00001 0.00045 0.00044 1.17803 D6 -3.05645 -0.00014 -0.00003 0.00040 0.00037 -3.05607 D7 1.14029 -0.00008 -0.00000 0.00032 0.00032 1.14061 D8 -2.96675 -0.00008 -0.00003 0.00061 0.00058 -2.96617 D9 -0.91760 -0.00005 -0.00006 0.00057 0.00051 -0.91709 D10 -2.90855 -0.00032 -0.00053 0.00104 0.00051 -2.90803 D11 1.26884 -0.00065 -0.00056 0.00094 0.00038 1.26922 D12 -0.81273 0.00027 -0.00063 0.00090 0.00027 -0.81246 D13 1.02487 0.00029 -0.00011 -0.00003 -0.00014 1.02473 D14 3.09518 0.00171 -0.00008 0.00001 -0.00008 3.09510 D15 -1.11077 0.00038 0.00007 -0.00009 -0.00003 -1.11079 D16 0.94454 0.00002 -0.00011 -0.00009 -0.00020 0.94434 D17 -1.11092 0.00006 -0.00015 -0.00005 -0.00020 -1.11112 D18 3.01222 0.00009 -0.00002 -0.00019 -0.00021 3.01202 D19 -1.25054 -0.00002 -0.00005 -0.00050 -0.00055 -1.25109 D20 2.97717 0.00002 -0.00008 -0.00046 -0.00054 2.97663 D21 0.81714 0.00005 0.00005 -0.00060 -0.00056 0.81658 D22 2.98121 -0.00006 -0.00024 -0.00028 -0.00052 2.98069 D23 0.92574 -0.00002 -0.00027 -0.00025 -0.00052 0.92523 D24 -1.23429 0.00001 -0.00014 -0.00039 -0.00053 -1.23482 D25 -1.29991 0.00012 -0.00063 -0.00048 -0.00111 -1.30103 D26 0.84481 -0.00017 -0.00066 -0.00027 -0.00093 0.84389 D27 2.92519 -0.00000 -0.00046 -0.00048 -0.00094 2.92425 D28 -0.89235 0.00029 0.00035 -0.00023 0.00012 -0.89223 D29 1.21310 0.00015 0.00051 -0.00034 0.00017 1.21327 D30 -3.00630 0.00021 0.00046 -0.00032 0.00014 -3.00616 D31 1.23219 0.00013 0.00040 -0.00028 0.00012 1.23231 D32 -2.94554 0.00000 0.00056 -0.00039 0.00017 -2.94537 D33 -0.88175 0.00006 0.00051 -0.00037 0.00014 -0.88161 D34 -2.96076 0.00011 0.00029 -0.00022 0.00007 -2.96069 D35 -0.85531 -0.00002 0.00046 -0.00034 0.00012 -0.85519 D36 1.20848 0.00004 0.00041 -0.00032 0.00009 1.20857 D37 -1.09273 -0.00000 -0.00081 -0.00109 -0.00190 -1.09463 D38 3.08455 -0.00005 -0.00092 -0.00105 -0.00198 3.08257 D39 1.03418 0.00001 -0.00091 -0.00097 -0.00188 1.03230 D40 -1.40767 0.00051 -0.00043 0.00043 -0.00001 -1.40768 D41 0.85294 -0.00031 -0.00034 0.00024 -0.00010 0.85284 D42 2.82744 -0.00007 -0.00020 0.00016 -0.00005 2.82739 D43 2.82388 0.00052 -0.00052 0.00045 -0.00007 2.82381 D44 -1.19869 -0.00031 -0.00043 0.00027 -0.00016 -1.19886 D45 0.77580 -0.00007 -0.00029 0.00019 -0.00011 0.77569 D46 0.69751 0.00049 -0.00053 0.00054 0.00001 0.69752 D47 2.95812 -0.00033 -0.00044 0.00036 -0.00009 2.95804 D48 -1.35057 -0.00010 -0.00030 0.00027 -0.00003 -1.35060 D49 -3.00738 0.00022 0.00137 0.00236 0.00373 -3.00364 D50 -0.88425 -0.00020 0.00141 0.00236 0.00376 -0.88049 D51 1.23287 0.00003 0.00141 0.00229 0.00370 1.23657 D52 -2.82580 -0.00106 -0.00035 -0.00033 -0.00069 -2.82649 D53 -0.81343 -0.00040 -0.00012 -0.00048 -0.00060 -0.81403 D54 1.30287 -0.00008 -0.00031 -0.00066 -0.00098 1.30189 D55 1.20749 -0.00126 -0.00053 -0.00015 -0.00068 1.20681 D56 -3.06333 -0.00061 -0.00029 -0.00030 -0.00059 -3.06392 D57 -0.94703 -0.00028 -0.00049 -0.00049 -0.00097 -0.94800 D58 -0.75708 -0.00058 -0.00043 -0.00026 -0.00070 -0.75777 D59 1.25529 0.00007 -0.00020 -0.00041 -0.00060 1.25468 D60 -2.91159 0.00040 -0.00039 -0.00060 -0.00099 -2.91258 D61 -0.92895 -0.00015 0.00023 -0.00010 0.00013 -0.92881 D62 1.34797 0.00040 0.00012 -0.00009 0.00003 1.34800 D63 -2.94847 -0.00025 -0.00001 0.00010 0.00009 -2.94838 D64 -1.56205 0.00058 -0.00000 -0.00023 -0.00023 -1.56228 D65 2.65851 0.00018 0.00022 -0.00043 -0.00020 2.65831 D66 0.61770 -0.00031 -0.00007 -0.00000 -0.00008 0.61762 D67 2.80984 0.00004 0.00077 -0.00019 0.00058 2.81042 D68 0.92289 -0.00013 0.00079 -0.00029 0.00049 0.92338 D69 -1.35123 0.00046 0.00068 -0.00038 0.00030 -1.35094 D70 1.90230 -0.00071 0.00019 0.00013 0.00032 1.90261 D71 -0.37149 -0.00012 0.00030 -0.00003 0.00029 -0.37120 D72 -2.52055 -0.00027 0.00068 0.00003 0.00070 -2.51986 D73 -1.84770 0.00055 0.00009 -0.00011 -0.00004 -1.84774 D74 0.39541 0.00002 0.00006 0.00015 0.00022 0.39562 D75 2.62039 -0.00038 -0.00035 -0.00013 -0.00047 2.61992 D76 -2.51755 0.00011 -0.00590 0.00040 -0.00553 -2.52308 D77 -0.54771 -0.00005 -0.00632 0.00030 -0.00601 -0.55372 D78 1.66840 -0.00035 -0.00631 0.00016 -0.00613 1.66226 D79 2.11036 0.00017 -0.00138 0.00234 0.00097 2.11133 D80 -2.25337 0.00016 -0.00153 0.00279 0.00126 -2.25211 D81 -0.03718 -0.00001 -0.00149 0.00252 0.00102 -0.03616 D82 -1.55956 0.00014 0.00035 0.00016 0.00050 -1.55906 D83 2.88647 0.00005 0.00035 0.00018 0.00053 2.88700 D84 0.70429 -0.00023 0.00047 0.00035 0.00083 0.70512 Item Value Threshold Converged? Maximum Force 0.002944 0.002500 NO RMS Force 0.000511 0.001667 YES Maximum Displacement 0.011118 0.010000 NO RMS Displacement 0.001349 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534873 0.000000 3 C 2.499804 1.547812 0.000000 4 C 2.889860 2.535886 1.536365 0.000000 5 C 2.420485 2.940234 2.556052 1.542077 0.000000 6 C 3.136676 3.868687 3.308085 2.586794 1.533248 7 O 1.410921 2.394245 3.738424 4.158167 3.603087 8 O 2.460490 1.405507 2.445147 3.065138 3.605465 9 O 2.961378 2.469699 1.425581 2.361452 2.983059 10 O 3.526239 2.944538 2.362948 1.431964 2.447484 11 O 1.426214 2.452811 2.884296 2.458333 1.430849 12 O 3.894909 4.953497 4.645534 3.808750 2.433870 13 P 3.964707 5.336613 5.444763 4.901205 3.431036 14 O 4.196819 5.635631 6.014798 5.360604 3.832622 15 O 3.468985 4.848556 5.126114 5.019659 3.759691 16 O 5.553641 6.885620 6.841933 6.190121 4.753262 17 P 2.635508 3.929183 5.128842 5.378823 4.448077 18 O 3.798767 4.744304 6.154333 6.608113 5.870270 19 O 3.054502 4.344477 5.328726 5.748323 4.812625 20 O 3.383469 4.782805 5.799838 5.652960 4.459338 21 H 1.096549 2.167496 2.772963 3.292179 2.726020 22 H 2.136946 1.097953 2.173086 3.477292 3.904193 23 H 3.445072 2.160939 1.098146 2.149961 3.482132 24 H 3.845914 3.476653 2.155010 1.099153 2.171223 25 H 3.288927 3.825940 3.463161 2.149305 1.098156 26 H 4.058487 4.517536 3.606767 2.742019 2.164231 27 H 2.894616 3.645331 3.192421 2.994073 2.198290 28 H 2.727820 1.928155 2.501614 2.610465 3.186995 29 H 3.320621 2.656517 1.960043 3.218398 3.861850 30 H 4.058129 3.754822 3.219679 1.970473 2.544301 31 H 3.685754 5.158474 5.782430 5.299490 3.855943 32 H 6.061864 7.474296 7.575176 6.927493 5.436575 33 H 4.475114 5.457908 6.861760 7.170631 6.349656 34 H 3.098130 4.492702 5.220693 5.465328 4.386393 6 7 8 9 10 6 C 0.000000 7 O 4.350281 0.000000 8 O 4.854962 2.778217 0.000000 9 O 3.025522 4.277938 3.693614 0.000000 10 O 3.807619 4.493980 2.768713 3.579048 0.000000 11 O 2.468542 2.275003 3.000487 3.473348 2.981753 12 O 1.441149 4.812743 5.829253 4.420806 4.808526 13 P 2.661346 4.481970 6.225821 5.191603 5.840213 14 O 3.651719 4.328097 6.217159 6.103421 5.962805 15 O 2.975433 3.908629 5.915884 4.676288 6.086808 16 O 3.735497 6.067724 7.798534 6.440301 7.158956 17 P 4.846695 1.619139 4.383553 5.411531 5.828671 18 O 6.385332 2.467637 4.930426 6.527783 6.885385 19 O 4.744435 2.564987 5.188068 5.188439 6.519901 20 O 4.861491 2.631261 5.091061 6.163036 5.993589 21 H 2.870035 2.058863 3.381014 2.665801 4.248520 22 H 4.598228 2.677037 2.014083 2.677962 3.950857 23 H 4.296275 4.533187 2.597377 2.096307 2.493766 24 H 2.697567 5.178673 4.069568 2.512166 2.086288 25 H 2.114129 4.261991 4.204178 4.007818 2.563593 26 H 1.093171 5.348715 5.472548 3.199252 3.976147 27 H 1.089669 4.109354 4.848129 2.546745 4.332687 28 H 4.599404 3.197819 0.975228 3.871913 1.971433 29 H 3.887435 4.470423 3.886161 0.969836 4.292105 30 H 3.889275 4.961025 3.536888 4.307441 0.970214 31 H 3.954489 3.542000 5.644389 5.994927 5.798643 32 H 4.572890 6.381774 8.309831 7.251417 7.803200 33 H 6.921724 3.125073 5.490135 7.320164 7.333569 34 H 4.058346 3.007684 5.465843 4.932884 6.373406 11 12 13 14 15 11 O 0.000000 12 O 2.988616 0.000000 13 P 3.311958 1.604234 0.000000 14 O 3.337539 2.610880 1.581945 0.000000 15 O 3.395299 2.578300 1.498888 2.606781 0.000000 16 O 4.856249 2.432795 1.605818 2.484200 2.637897 17 P 3.110504 4.874138 4.021462 3.656557 3.377955 18 O 4.480926 6.472880 5.576858 5.093806 4.845978 19 O 3.751104 4.782598 3.768509 3.944660 2.622320 20 O 3.196324 4.506979 3.535766 2.632761 3.435246 21 H 2.076881 3.635121 3.583880 4.175204 2.772204 22 H 3.367375 5.696967 5.926967 6.320282 5.183371 23 H 3.845944 5.656579 6.528132 7.058298 6.219189 24 H 3.387718 3.960249 5.277164 5.923701 5.475692 25 H 1.998651 2.500087 3.608218 3.719311 4.313496 26 H 3.397487 2.025308 3.484499 4.534152 3.890107 27 H 2.737767 2.086813 2.779555 3.977944 2.521286 28 H 2.775441 5.522219 6.081229 5.991593 6.007555 29 H 4.132390 5.230875 5.832191 6.757031 5.105255 30 H 3.192332 4.669554 5.776661 5.770366 6.257493 31 H 3.000645 3.219398 2.198702 1.012297 2.712023 32 H 5.359369 3.237037 2.151030 2.462973 3.112367 33 H 4.933098 6.862401 5.897607 5.167759 5.348818 34 H 3.534984 3.958660 2.875750 3.316646 1.633447 16 17 18 19 20 16 O 0.000000 17 P 5.455497 0.000000 18 O 6.940336 1.599390 0.000000 19 O 5.044877 1.582443 2.509220 0.000000 20 O 4.822770 1.497134 2.583866 2.614387 0.000000 21 H 5.094902 2.798418 4.042356 2.603255 3.657410 22 H 7.460073 4.120852 4.689259 4.306294 5.236596 23 H 7.906654 6.027532 6.904682 6.289134 6.741771 24 H 6.371606 6.323884 7.613137 6.537706 6.557302 25 H 4.758434 4.972350 6.393568 5.514827 4.666124 26 H 4.233464 5.931477 7.456840 5.785281 5.934575 27 H 3.901422 4.562991 6.044669 4.160652 4.858605 28 H 7.605939 4.715440 5.424381 5.617564 5.154660 29 H 7.091234 5.613851 6.558995 5.268224 6.556801 30 H 6.986672 6.140785 7.265845 6.908605 6.069032 31 H 3.361699 2.749805 4.127692 3.298202 1.624402 32 H 0.971115 5.558650 6.945034 5.215300 4.754654 33 H 7.183106 2.132878 0.970944 3.210450 2.556569 34 H 4.095468 2.161212 3.400822 1.007016 2.749762 21 22 23 24 25 21 H 0.000000 22 H 2.415943 0.000000 23 H 3.790701 2.556090 0.000000 24 H 4.042701 4.291494 2.525149 0.000000 25 H 3.710571 4.858205 4.248375 2.593823 0.000000 26 H 3.793427 5.238366 4.433777 2.397791 2.519469 27 H 2.276834 4.143980 4.222617 3.162885 3.044801 28 H 3.712499 2.809642 2.656893 3.616497 3.580859 29 H 2.936723 2.454333 2.342529 3.409209 4.913098 30 H 4.783065 4.809430 3.432530 2.408544 2.231747 31 H 3.788728 5.788223 6.804663 6.019853 3.866678 32 H 5.662774 8.040386 8.650745 7.189756 5.369953 33 H 4.811269 5.510027 7.609604 8.194058 6.734103 34 H 2.466780 4.594474 6.255776 6.143392 5.059163 26 27 28 29 30 26 H 0.000000 27 H 1.772117 0.000000 28 H 5.141307 4.809797 0.000000 29 H 4.102787 3.244036 4.270231 0.000000 30 H 3.992947 4.616707 2.642182 5.103310 0.000000 31 H 4.950462 4.158422 5.505674 6.566505 5.701235 32 H 5.138565 4.741232 8.123650 7.878257 7.593791 33 H 8.003698 6.690821 5.881879 7.418227 7.617050 34 H 5.074969 3.475387 5.773323 5.133762 6.689012 31 32 33 34 31 H 0.000000 32 H 3.316331 0.000000 33 H 4.170814 7.072913 0.000000 34 H 2.890653 4.332858 4.003512 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984445 0.791398 0.289730 2 6 0 2.500920 0.935822 0.477557 3 6 0 3.096023 -0.468858 0.739188 4 6 0 2.689814 -1.444692 -0.375783 5 6 0 1.169073 -1.439355 -0.631359 6 6 0 0.354489 -2.280601 0.358393 7 8 0 0.452711 2.047221 -0.072025 8 8 0 3.140622 1.579108 -0.595950 9 8 0 2.610775 -1.043847 1.950057 10 8 0 3.400550 -1.010454 -1.540606 11 8 0 0.665143 -0.107437 -0.770567 12 8 0 -0.948753 -2.555387 -0.192028 13 15 0 -2.191381 -1.569723 0.048613 14 8 0 -2.553989 -0.816084 -1.294180 15 8 0 -1.999588 -0.694262 1.250050 16 8 0 -3.354571 -2.672170 0.149865 17 15 0 -1.144067 2.312161 -0.030608 18 8 0 -1.162876 3.911221 -0.004122 19 8 0 -1.630586 1.896611 1.416715 20 8 0 -1.914744 1.735210 -1.177166 21 1 0 0.525286 0.450074 1.225192 22 1 0 2.662778 1.567917 1.360595 23 1 0 4.190956 -0.384923 0.740368 24 1 0 3.008915 -2.456578 -0.088730 25 1 0 0.992890 -1.887461 -1.618328 26 1 0 0.824330 -3.259063 0.488333 27 1 0 0.260450 -1.808588 1.336012 28 1 0 3.175418 0.936594 -1.328776 29 1 0 2.894194 -0.482979 2.688760 30 1 0 3.083741 -1.516864 -2.305129 31 1 0 -2.274722 0.156796 -1.310237 32 1 0 -4.178241 -2.340487 -0.243350 33 1 0 -1.655087 4.245951 -0.771205 34 1 0 -1.885321 0.922905 1.449711 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3548789 0.2802286 0.1876243 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2356.2132094227 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) SCF Done: E(RB+HF-LYP) = -1822.60830489 A.U. after 7 cycles Convg = 0.8822D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003256807 RMS 0.000567720 Step number 53 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.86D+00 RLast= 1.34D-02 DXMaxT set to 2.04D-01 Eigenvalues --- 0.00161 0.00341 0.00476 0.00606 0.00904 Eigenvalues --- 0.00949 0.01121 0.01199 0.01358 0.01534 Eigenvalues --- 0.02871 0.03078 0.03637 0.04068 0.04101 Eigenvalues --- 0.04650 0.04779 0.05010 0.05132 0.05426 Eigenvalues --- 0.05770 0.05963 0.06109 0.06618 0.06699 Eigenvalues --- 0.07052 0.07286 0.07356 0.07702 0.09200 Eigenvalues --- 0.09990 0.10712 0.11716 0.11897 0.13482 Eigenvalues --- 0.13626 0.14718 0.14854 0.15346 0.15728 Eigenvalues --- 0.15976 0.16039 0.16131 0.16295 0.16402 Eigenvalues --- 0.16513 0.17307 0.17541 0.17878 0.18765 Eigenvalues --- 0.19212 0.20301 0.21165 0.22743 0.23659 Eigenvalues --- 0.24389 0.25689 0.26391 0.27062 0.27301 Eigenvalues --- 0.28008 0.29274 0.30732 0.34153 0.34300 Eigenvalues --- 0.34340 0.34388 0.34407 0.34417 0.34805 Eigenvalues --- 0.36402 0.38648 0.41446 0.41698 0.42493 Eigenvalues --- 0.44651 0.51331 0.51451 0.51632 0.53043 Eigenvalues --- 0.58157 0.64784 0.68504 0.77118 0.77753 Eigenvalues --- 0.81150 0.85438 0.88989 0.90680 0.99310 Eigenvalues --- 1.00153 1.01341 1.02472 1.12196 1.70957 Eigenvalues --- 6.828991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.88474 -0.65465 -0.19309 -0.09849 0.06428 DIIS coeff's: -0.03550 -0.10538 0.15552 0.10399 -0.01487 DIIS coeff's: -0.37756 0.39027 -0.15232 0.19696 -0.13339 DIIS coeff's: 0.04464 0.01135 0.04487 -0.07396 -0.05937 DIIS coeff's: -0.00893 0.01088 Cosine: 0.412 > 0.000 Length: 0.617 GDIIS step was calculated using 22 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.00311360 RMS(Int)= 0.00000712 Iteration 2 RMS(Cart)= 0.00001187 RMS(Int)= 0.00000507 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000507 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90049 0.00016 -0.00010 0.00009 -0.00001 2.90048 R2 2.66625 -0.00063 0.00011 -0.00002 0.00009 2.66634 R3 2.69515 -0.00112 -0.00004 -0.00009 -0.00013 2.69502 R4 2.07218 -0.00000 0.00002 0.00002 0.00004 2.07222 R5 2.92494 0.00037 0.00008 0.00002 0.00010 2.92504 R6 2.65602 -0.00004 0.00007 -0.00017 -0.00010 2.65593 R7 2.07483 0.00000 -0.00001 -0.00000 -0.00001 2.07482 R8 2.90331 0.00037 0.00015 -0.00011 0.00004 2.90335 R9 2.69396 0.00001 0.00009 -0.00008 0.00001 2.69397 R10 2.07520 -0.00000 -0.00002 0.00000 -0.00002 2.07518 R11 2.91410 -0.00017 -0.00004 -0.00015 -0.00020 2.91390 R12 2.70602 0.00002 0.00012 0.00013 0.00025 2.70627 R13 2.07710 0.00001 -0.00001 -0.00002 -0.00003 2.07707 R14 2.89742 -0.00051 0.00014 -0.00022 -0.00008 2.89734 R15 2.70391 -0.00107 -0.00014 0.00011 -0.00004 2.70387 R16 2.07522 -0.00000 0.00009 -0.00002 0.00008 2.07529 R17 2.72338 -0.00031 -0.00047 0.00004 -0.00043 2.72294 R18 2.06579 0.00000 0.00002 0.00004 0.00005 2.06585 R19 2.05918 0.00004 0.00004 -0.00001 0.00003 2.05921 R20 3.05973 0.00008 0.00008 -0.00016 -0.00008 3.05965 R21 1.84291 0.00002 0.00004 0.00002 0.00006 1.84297 R22 1.83272 0.00000 -0.00000 -0.00000 -0.00001 1.83272 R23 1.83344 -0.00000 0.00001 0.00000 0.00001 1.83345 R24 3.03156 0.00052 -0.00086 -0.00000 -0.00086 3.03070 R25 2.98944 0.00026 -0.00002 -0.00012 -0.00015 2.98929 R26 2.83249 -0.00006 0.00019 -0.00005 0.00014 2.83263 R27 3.03456 0.00010 -0.00012 0.00005 -0.00007 3.03449 R28 1.91296 -0.00014 0.00021 0.00017 0.00038 1.91335 R29 1.83514 -0.00004 -0.00001 -0.00001 -0.00002 1.83512 R30 3.02241 0.00007 -0.00002 0.00004 0.00002 3.02243 R31 2.99038 0.00028 0.00026 -0.00002 0.00023 2.99062 R32 2.82917 0.00020 0.00015 0.00002 0.00017 2.82934 R33 1.83482 0.00000 -0.00000 0.00002 0.00002 1.83484 R34 1.90299 -0.00018 0.00021 0.00006 0.00027 1.90325 A1 1.89650 0.00199 0.00023 -0.00010 0.00014 1.89664 A2 1.95139 0.00009 0.00022 0.00015 0.00036 1.95175 A3 1.91623 -0.00015 -0.00040 -0.00004 -0.00044 1.91579 A4 1.86080 -0.00145 -0.00036 -0.00002 -0.00038 1.86042 A5 1.91556 -0.00058 0.00009 0.00010 0.00019 1.91575 A6 1.92230 0.00010 0.00023 -0.00008 0.00014 1.92244 A7 1.89142 -0.00042 -0.00020 0.00007 -0.00013 1.89129 A8 1.98153 0.00017 0.00024 -0.00004 0.00020 1.98173 A9 1.87365 0.00008 -0.00024 0.00007 -0.00016 1.87348 A10 1.94924 0.00014 0.00009 -0.00005 0.00003 1.94928 A11 1.90693 0.00012 0.00002 -0.00006 -0.00005 1.90688 A12 1.85844 -0.00008 0.00008 0.00001 0.00009 1.85853 A13 1.93061 0.00014 0.00006 0.00001 0.00007 1.93068 A14 1.95923 -0.00021 0.00004 -0.00006 -0.00003 1.95921 A15 1.89038 0.00012 -0.00005 0.00009 0.00003 1.89041 A16 1.84444 0.00000 0.00001 0.00005 0.00006 1.84450 A17 1.88909 -0.00006 -0.00007 -0.00001 -0.00008 1.88902 A18 1.94906 0.00001 0.00001 -0.00008 -0.00007 1.94899 A19 1.95931 -0.00052 0.00016 -0.00006 0.00008 1.95940 A20 1.84055 0.00027 -0.00018 0.00013 -0.00005 1.84050 A21 1.89488 0.00009 0.00005 0.00005 0.00010 1.89498 A22 1.93222 -0.00002 0.00004 -0.00002 0.00002 1.93224 A23 1.91003 0.00028 -0.00004 0.00009 0.00005 1.91009 A24 1.92571 -0.00010 -0.00004 -0.00018 -0.00022 1.92550 A25 1.99879 0.00114 -0.00008 0.00004 -0.00004 1.99875 A26 1.94622 0.00053 0.00027 -0.00002 0.00024 1.94646 A27 1.88153 -0.00012 -0.00003 -0.00004 -0.00006 1.88147 A28 1.96755 -0.00170 0.00003 -0.00008 -0.00005 1.96750 A29 1.84527 0.00005 -0.00008 0.00006 -0.00002 1.84525 A30 1.80894 0.00003 -0.00016 0.00005 -0.00010 1.80884 A31 1.91613 -0.00202 0.00024 -0.00029 -0.00005 1.91608 A32 1.91717 0.00067 -0.00028 0.00010 -0.00018 1.91698 A33 1.96853 0.00023 -0.00030 -0.00005 -0.00034 1.96819 A34 1.83734 0.00127 0.00028 0.00010 0.00038 1.83772 A35 1.92539 0.00016 0.00008 0.00017 0.00025 1.92564 A36 1.89459 -0.00020 0.00002 -0.00001 0.00001 1.89460 A37 2.10685 -0.00326 0.00005 -0.00033 -0.00028 2.10657 A38 1.86360 -0.00001 0.00017 -0.00035 -0.00018 1.86341 A39 1.89044 -0.00000 -0.00002 -0.00001 -0.00003 1.89041 A40 1.89720 -0.00001 0.00001 0.00004 0.00004 1.89724 A41 2.02136 0.00013 0.00027 0.00007 0.00032 2.02168 A42 2.12472 -0.00291 0.00053 -0.00008 0.00044 2.12516 A43 1.92083 -0.00034 -0.00113 0.00008 -0.00106 1.91977 A44 1.96058 -0.00004 0.00034 0.00010 0.00046 1.96103 A45 1.72008 0.00079 0.00134 0.00001 0.00136 1.72144 A46 2.01690 -0.00026 0.00030 -0.00004 0.00026 2.01716 A47 1.78703 0.00018 0.00007 0.00001 0.00010 1.78712 A48 2.02989 -0.00019 -0.00090 -0.00016 -0.00107 2.02881 A49 1.99115 -0.00036 0.00013 0.00004 0.00017 1.99132 A50 1.93303 -0.00018 -0.00044 0.00004 -0.00040 1.93263 A51 1.74733 0.00008 -0.00023 -0.00002 -0.00025 1.74708 A52 1.85837 -0.00014 0.00010 0.00000 0.00011 1.85848 A53 2.00977 -0.00001 0.00031 -0.00004 0.00027 2.01004 A54 1.81706 0.00022 0.00001 0.00042 0.00043 1.81750 A55 1.97351 0.00034 -0.00013 -0.00002 -0.00015 1.97336 A56 2.02749 -0.00042 -0.00011 -0.00026 -0.00036 2.02712 A57 1.91511 -0.00004 -0.00057 0.00010 -0.00047 1.91465 A58 1.94084 -0.00008 0.00015 0.00013 0.00028 1.94112 D1 -3.04741 0.00031 0.00005 0.00049 0.00054 -3.04688 D2 -0.87101 0.00029 0.00018 0.00044 0.00062 -0.87039 D3 1.17807 0.00035 0.00027 0.00048 0.00075 1.17883 D4 -0.99838 -0.00017 -0.00012 0.00048 0.00037 -0.99801 D5 1.17803 -0.00019 0.00001 0.00044 0.00045 1.17848 D6 -3.05607 -0.00014 0.00010 0.00048 0.00058 -3.05549 D7 1.14061 -0.00010 0.00004 0.00045 0.00049 1.14109 D8 -2.96617 -0.00012 0.00017 0.00041 0.00057 -2.96560 D9 -0.91709 -0.00006 0.00026 0.00045 0.00070 -0.91639 D10 -2.90803 -0.00045 0.00045 0.00074 0.00119 -2.90684 D11 1.26922 -0.00081 0.00027 0.00063 0.00090 1.27012 D12 -0.81246 0.00023 0.00016 0.00069 0.00085 -0.81160 D13 1.02473 0.00031 -0.00040 -0.00046 -0.00087 1.02386 D14 3.09510 0.00187 -0.00022 -0.00051 -0.00073 3.09437 D15 -1.11079 0.00038 -0.00021 -0.00045 -0.00066 -1.11145 D16 0.94434 0.00000 0.00013 -0.00012 0.00001 0.94435 D17 -1.11112 0.00004 0.00006 -0.00016 -0.00010 -1.11123 D18 3.01202 0.00009 0.00006 -0.00008 -0.00002 3.01199 D19 -1.25109 -0.00001 -0.00009 -0.00009 -0.00018 -1.25127 D20 2.97663 0.00003 -0.00016 -0.00013 -0.00029 2.97634 D21 0.81658 0.00007 -0.00016 -0.00005 -0.00021 0.81637 D22 2.98069 -0.00007 -0.00025 -0.00003 -0.00029 2.98040 D23 0.92523 -0.00003 -0.00033 -0.00007 -0.00040 0.92483 D24 -1.23482 0.00002 -0.00033 0.00001 -0.00032 -1.23514 D25 -1.30103 0.00014 -0.00206 -0.00048 -0.00254 -1.30357 D26 0.84389 -0.00018 -0.00208 -0.00046 -0.00254 0.84135 D27 2.92425 -0.00001 -0.00196 -0.00056 -0.00252 2.92173 D28 -0.89223 0.00032 0.00027 -0.00029 -0.00002 -0.89226 D29 1.21327 0.00018 0.00029 -0.00027 0.00002 1.21329 D30 -3.00616 0.00024 0.00018 -0.00039 -0.00021 -3.00637 D31 1.23231 0.00015 0.00035 -0.00033 0.00003 1.23234 D32 -2.94537 0.00000 0.00038 -0.00031 0.00007 -2.94530 D33 -0.88161 0.00007 0.00027 -0.00042 -0.00016 -0.88177 D34 -2.96069 0.00013 0.00034 -0.00040 -0.00006 -2.96075 D35 -0.85519 -0.00001 0.00036 -0.00038 -0.00002 -0.85520 D36 1.20857 0.00005 0.00025 -0.00050 -0.00025 1.20832 D37 -1.09463 0.00000 -0.00179 -0.00100 -0.00279 -1.09742 D38 3.08257 -0.00005 -0.00190 -0.00101 -0.00291 3.07967 D39 1.03230 0.00002 -0.00183 -0.00099 -0.00282 1.02949 D40 -1.40768 0.00059 -0.00110 0.00043 -0.00067 -1.40835 D41 0.85284 -0.00032 -0.00088 0.00033 -0.00055 0.85229 D42 2.82739 -0.00007 -0.00094 0.00036 -0.00058 2.82681 D43 2.82381 0.00060 -0.00100 0.00032 -0.00068 2.82314 D44 -1.19886 -0.00031 -0.00078 0.00022 -0.00056 -1.19941 D45 0.77569 -0.00006 -0.00084 0.00026 -0.00058 0.77511 D46 0.69752 0.00056 -0.00096 0.00050 -0.00045 0.69706 D47 2.95804 -0.00036 -0.00074 0.00040 -0.00033 2.95770 D48 -1.35060 -0.00011 -0.00080 0.00044 -0.00036 -1.35096 D49 -3.00364 0.00023 0.00422 0.00175 0.00598 -2.99767 D50 -0.88049 -0.00024 0.00432 0.00174 0.00606 -0.87443 D51 1.23657 0.00003 0.00428 0.00172 0.00600 1.24257 D52 -2.82649 -0.00122 -0.00212 -0.00004 -0.00216 -2.82865 D53 -0.81403 -0.00046 -0.00181 -0.00004 -0.00184 -0.81588 D54 1.30189 -0.00009 -0.00218 -0.00002 -0.00220 1.29969 D55 1.20681 -0.00143 -0.00246 0.00003 -0.00243 1.20438 D56 -3.06392 -0.00067 -0.00215 0.00003 -0.00211 -3.06603 D57 -0.94800 -0.00030 -0.00252 0.00005 -0.00247 -0.95047 D58 -0.75777 -0.00068 -0.00224 -0.00003 -0.00227 -0.76005 D59 1.25468 0.00007 -0.00193 -0.00002 -0.00195 1.25273 D60 -2.91258 0.00045 -0.00231 -0.00000 -0.00231 -2.91489 D61 -0.92881 -0.00019 0.00099 0.00003 0.00102 -0.92779 D62 1.34800 0.00037 0.00115 -0.00001 0.00114 1.34914 D63 -2.94838 -0.00032 0.00098 0.00005 0.00103 -2.94735 D64 -1.56228 0.00067 -0.00363 -0.00025 -0.00388 -1.56615 D65 2.65831 0.00020 -0.00357 -0.00027 -0.00384 2.65446 D66 0.61762 -0.00034 -0.00378 -0.00040 -0.00418 0.61344 D67 2.81042 -0.00004 0.00115 -0.00033 0.00083 2.81125 D68 0.92338 -0.00027 0.00119 -0.00077 0.00042 0.92380 D69 -1.35094 0.00042 0.00100 -0.00039 0.00061 -1.35032 D70 1.90261 -0.00074 0.00555 0.00015 0.00570 1.90832 D71 -0.37120 -0.00008 0.00579 0.00006 0.00586 -0.36533 D72 -2.51986 -0.00030 0.00594 0.00019 0.00611 -2.51375 D73 -1.84774 0.00054 0.00351 -0.00010 0.00340 -1.84434 D74 0.39562 -0.00003 0.00323 0.00008 0.00331 0.39893 D75 2.61992 -0.00030 0.00232 -0.00014 0.00218 2.62210 D76 -2.52308 0.00007 -0.00183 -0.00015 -0.00200 -2.52507 D77 -0.55372 -0.00000 -0.00262 -0.00006 -0.00268 -0.55640 D78 1.66226 -0.00032 -0.00277 -0.00020 -0.00296 1.65931 D79 2.11133 0.00020 0.00255 0.00346 0.00601 2.11734 D80 -2.25211 0.00014 0.00260 0.00357 0.00617 -2.24594 D81 -0.03616 -0.00002 0.00240 0.00353 0.00593 -0.03023 D82 -1.55906 0.00017 0.00181 0.00008 0.00188 -1.55719 D83 2.88700 0.00005 0.00200 -0.00005 0.00195 2.88896 D84 0.70512 -0.00029 0.00222 -0.00018 0.00205 0.70716 Item Value Threshold Converged? Maximum Force 0.003257 0.002500 NO RMS Force 0.000568 0.001667 YES Maximum Displacement 0.017739 0.010000 NO RMS Displacement 0.003111 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534866 0.000000 3 C 2.499722 1.547866 0.000000 4 C 2.889848 2.536013 1.536388 0.000000 5 C 2.420649 2.940428 2.556055 1.541972 0.000000 6 C 3.137463 3.869399 3.308423 2.586635 1.533204 7 O 1.410969 2.394395 3.738481 4.158014 3.602940 8 O 2.460606 1.405457 2.445180 3.065382 3.605785 9 O 2.961310 2.469728 1.425588 2.361534 2.983185 10 O 3.526354 2.944696 2.363027 1.432097 2.447522 11 O 1.426145 2.453048 2.884309 2.458430 1.430828 12 O 3.893619 4.952648 4.645083 3.808697 2.433605 13 P 3.964913 5.336674 5.444262 4.902196 3.432990 14 O 4.199756 5.639468 6.018396 5.365849 3.837886 15 O 3.467807 4.846267 5.122857 5.018063 3.759816 16 O 5.553484 6.885098 6.840588 6.190957 4.755334 17 P 2.635303 3.929012 5.128547 5.378694 4.448107 18 O 3.798613 4.744150 6.154212 6.607678 5.869886 19 O 3.054599 4.343855 5.328334 5.748783 4.813948 20 O 3.383253 4.783158 5.799620 5.652831 4.458867 21 H 1.096570 2.167188 2.772735 3.292336 2.726664 22 H 2.136814 1.097948 2.173095 3.477351 3.904269 23 H 3.445022 2.161005 1.098137 2.149916 3.482059 24 H 3.845971 3.476808 2.155091 1.099136 2.171157 25 H 3.288889 3.825876 3.463088 2.149200 1.098198 26 H 4.059873 4.519214 3.608418 2.742410 2.164079 27 H 2.896104 3.645794 3.191440 2.992663 2.198022 28 H 2.729019 1.928008 2.500475 2.609979 3.187763 29 H 3.322519 2.657739 1.960025 3.218378 3.862813 30 H 4.054727 3.752595 3.219422 1.970624 2.541989 31 H 3.688077 5.161574 5.785110 5.303187 3.859406 32 H 6.061874 7.474266 7.574561 6.929868 5.440067 33 H 4.476538 5.460558 6.863870 7.172229 6.350324 34 H 3.096945 4.490595 5.218535 5.464643 4.387091 6 7 8 9 10 6 C 0.000000 7 O 4.350896 0.000000 8 O 4.855598 2.778290 0.000000 9 O 3.026143 4.278120 3.693593 0.000000 10 O 3.807512 4.493815 2.769006 3.579191 0.000000 11 O 2.468447 2.274661 3.001214 3.473143 2.982303 12 O 1.440920 4.810909 5.828628 4.420510 4.808642 13 P 2.661072 4.482573 6.227407 5.189336 5.842767 14 O 3.653115 4.330608 6.223241 6.104584 5.970362 15 O 2.974846 3.908933 5.915016 4.671309 6.086558 16 O 3.734509 6.068305 7.800114 6.436395 7.162029 17 P 4.847147 1.619096 4.383801 5.411009 5.828889 18 O 6.385968 2.467351 4.929944 6.527997 6.884738 19 O 4.746702 2.565153 5.187663 5.187854 6.520549 20 O 4.860281 2.631520 5.092675 6.161958 5.994521 21 H 2.871601 2.059052 3.380837 2.665553 4.248769 22 H 4.598877 2.677421 2.014105 2.677780 3.951048 23 H 4.296436 4.533319 2.597385 2.096256 2.493732 24 H 2.697285 5.178603 4.069742 2.512419 2.086236 25 H 2.114102 4.261410 4.204148 4.008056 2.563327 26 H 1.093200 5.349735 5.473732 3.201956 3.975973 27 H 1.089686 4.111373 4.848606 2.545438 4.331774 28 H 4.600212 3.199382 0.975259 3.871058 1.970691 29 H 3.889133 4.472873 3.886782 0.969832 4.291960 30 H 3.887722 4.956419 3.534384 4.307711 0.970219 31 H 3.955097 3.544145 5.649452 5.995671 5.804268 32 H 4.572517 6.382370 8.312649 7.247468 7.808562 33 H 6.921935 3.126999 5.493936 7.321453 7.336028 34 H 4.059673 3.007211 5.464572 4.929954 6.373357 11 12 13 14 15 11 O 0.000000 12 O 2.986976 0.000000 13 P 3.313759 1.603777 0.000000 14 O 3.342776 2.609474 1.581866 0.000000 15 O 3.395759 2.578372 1.498965 2.606994 0.000000 16 O 4.858282 2.433848 1.605782 2.484205 2.637053 17 P 3.110351 4.872021 4.021853 3.656896 3.379509 18 O 4.480257 6.470728 5.577294 5.093555 4.847992 19 O 3.751895 4.782762 3.768867 3.943611 2.623952 20 O 3.196095 4.502998 3.535740 2.632570 3.436943 21 H 2.076937 3.634416 3.582751 4.175916 2.769515 22 H 3.367404 5.695799 5.925779 6.322543 5.179776 23 H 3.846065 5.656230 6.527753 7.062455 6.215802 24 H 3.387753 3.960784 5.277722 5.928316 5.473653 25 H 1.998585 2.500750 3.612316 3.726823 4.315505 26 H 3.397408 2.025415 3.483602 4.534735 3.889342 27 H 2.738337 2.086800 2.778579 3.978902 2.520101 28 H 2.777644 5.522661 6.084991 6.000696 6.008658 29 H 4.133696 5.231654 5.831130 6.759333 5.101746 30 H 3.188799 4.667929 5.777145 5.774939 6.255225 31 H 3.004547 3.216854 2.198896 1.012500 2.713117 32 H 5.362581 3.238221 2.150718 2.463468 3.110091 33 H 4.933855 6.859009 5.896487 5.166003 5.349159 34 H 3.535323 3.958934 2.876158 3.315964 1.634888 16 17 18 19 20 16 O 0.000000 17 P 5.456097 0.000000 18 O 6.941058 1.599399 0.000000 19 O 5.044579 1.582568 2.509749 0.000000 20 O 4.823771 1.497224 2.583820 2.614272 0.000000 21 H 5.092899 2.797994 4.042572 2.603150 3.656419 22 H 7.457832 4.120461 4.689477 4.304758 5.236662 23 H 7.905396 6.027340 6.904611 6.288548 6.741929 24 H 6.371795 6.323755 7.612846 6.538305 6.556884 25 H 4.763628 4.972328 6.392631 5.516498 4.665816 26 H 4.231390 5.932112 7.457782 5.788019 5.933081 27 H 3.898674 4.565123 6.047403 4.164370 4.859038 28 H 7.610020 4.717672 5.425553 5.619163 5.158552 29 H 7.087990 5.615677 6.561843 5.269725 6.557964 30 H 6.988761 6.136440 7.260248 6.905694 6.065057 31 H 3.362408 2.750046 4.127326 3.297349 1.623986 32 H 0.971103 5.558608 6.944872 5.212706 4.756095 33 H 7.182018 2.132572 0.970954 3.208619 2.555898 34 H 4.095281 2.161621 3.401704 1.007158 2.750434 21 22 23 24 25 21 H 0.000000 22 H 2.415158 0.000000 23 H 3.790412 2.556246 0.000000 24 H 4.042990 4.291585 2.525074 0.000000 25 H 3.711216 4.858092 4.248179 2.593889 0.000000 26 H 3.795879 5.240304 4.435187 2.398157 2.518500 27 H 2.279223 4.144371 4.221318 3.160791 3.044828 28 H 3.713273 2.809401 2.654919 3.615622 3.581426 29 H 2.938652 2.455592 2.341477 3.408711 4.913939 30 H 4.780549 4.807545 3.433301 2.410742 2.228841 31 H 3.789155 5.790124 6.807850 6.022964 3.871407 32 H 5.660041 8.038025 8.650431 7.191496 5.377352 33 H 4.811746 5.512902 7.612375 8.195423 6.734283 34 H 2.464610 4.591070 6.253419 6.142719 5.060909 26 27 28 29 30 26 H 0.000000 27 H 1.772158 0.000000 28 H 5.141934 4.810307 0.000000 29 H 4.105980 3.244554 4.269670 0.000000 30 H 3.992231 4.614494 2.639013 5.103274 0.000000 31 H 4.950482 4.159527 5.513574 6.568814 5.702933 32 H 5.137264 4.738485 8.129759 7.874650 7.598272 33 H 8.004091 6.692843 5.887428 7.422128 7.614082 34 H 5.076577 3.477498 5.774223 5.132555 6.686060 31 32 33 34 31 H 0.000000 32 H 3.317486 0.000000 33 H 4.169142 7.070966 0.000000 34 H 2.890420 4.330492 4.002332 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984713 0.790782 0.289656 2 6 0 2.500990 0.934353 0.479669 3 6 0 3.094987 -0.471006 0.740482 4 6 0 2.689810 -1.445417 -0.376140 5 6 0 1.169540 -1.439130 -0.633856 6 6 0 0.353346 -2.281840 0.353253 7 8 0 0.453894 2.047049 -0.072086 8 8 0 3.142604 1.578643 -0.592026 9 8 0 2.607871 -1.047047 1.950108 10 8 0 3.402488 -1.010183 -1.539568 11 8 0 0.665957 -0.106956 -0.771642 12 8 0 -0.950021 -2.552730 -0.198203 13 15 0 -2.192359 -1.569049 0.048917 14 8 0 -2.559506 -0.814056 -1.291787 15 8 0 -1.997425 -0.695199 1.251116 16 8 0 -3.355421 -2.671277 0.153386 17 15 0 -1.142746 2.312604 -0.030963 18 8 0 -1.160558 3.911702 -0.005526 19 8 0 -1.629825 1.897609 1.416467 20 8 0 -1.913899 1.735552 -1.177268 21 1 0 0.524520 0.449048 1.224485 22 1 0 2.661757 1.565201 1.363793 23 1 0 4.189957 -0.387717 0.743221 24 1 0 3.008145 -2.457772 -0.089961 25 1 0 0.994668 -1.885554 -1.621866 26 1 0 0.821834 -3.261327 0.480565 27 1 0 0.260138 -1.812229 1.332126 28 1 0 3.180197 0.936111 -1.324739 29 1 0 2.892848 -0.488518 2.689977 30 1 0 3.082694 -1.511722 -2.306063 31 1 0 -2.278235 0.158442 -1.308854 32 1 0 -4.180899 -2.337809 -0.234462 33 1 0 -1.657226 4.245714 -0.770057 34 1 0 -1.883420 0.923491 1.450377 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3549109 0.2801635 0.1875956 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2356.1255256203 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) SCF Done: E(RB+HF-LYP) = -1822.60830827 A.U. after 8 cycles Convg = 0.4419D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003511924 RMS 0.000610795 Step number 54 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.39D+00 RLast= 2.32D-02 DXMaxT set to 2.04D-01 Eigenvalues --- 0.00160 0.00334 0.00405 0.00599 0.00899 Eigenvalues --- 0.00930 0.01108 0.01166 0.01306 0.01516 Eigenvalues --- 0.02311 0.03082 0.03635 0.03937 0.04091 Eigenvalues --- 0.04652 0.04778 0.05009 0.05132 0.05428 Eigenvalues --- 0.05774 0.05967 0.06125 0.06617 0.06694 Eigenvalues --- 0.07039 0.07289 0.07359 0.07653 0.09210 Eigenvalues --- 0.09999 0.10730 0.11706 0.11892 0.13470 Eigenvalues --- 0.13694 0.14723 0.14825 0.15347 0.15756 Eigenvalues --- 0.15984 0.16051 0.16143 0.16318 0.16418 Eigenvalues --- 0.16544 0.17322 0.17526 0.17939 0.18803 Eigenvalues --- 0.19268 0.20322 0.21362 0.22797 0.23867 Eigenvalues --- 0.24111 0.25731 0.26364 0.27215 0.27374 Eigenvalues --- 0.28151 0.29909 0.30756 0.34154 0.34307 Eigenvalues --- 0.34342 0.34388 0.34408 0.34417 0.34817 Eigenvalues --- 0.36576 0.38582 0.41445 0.41714 0.42518 Eigenvalues --- 0.45379 0.51431 0.51447 0.51636 0.53517 Eigenvalues --- 0.58209 0.65095 0.69166 0.77146 0.77819 Eigenvalues --- 0.81287 0.86434 0.89005 0.93698 0.99547 Eigenvalues --- 1.00188 1.01061 1.02414 1.15173 1.71256 Eigenvalues --- 6.922871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.59108 -0.51356 -0.19380 0.07231 0.12073 DIIS coeff's: -0.05796 0.04588 -0.17377 0.07651 0.01601 DIIS coeff's: 0.10724 -0.20588 0.10202 0.08447 0.08419 DIIS coeff's: -0.11227 -0.04950 0.09087 -0.02181 -0.00560 DIIS coeff's: -0.05343 -0.00671 0.00297 Cosine: 0.668 > 0.000 Length: 0.592 GDIIS step was calculated using 23 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.00335861 RMS(Int)= 0.00001177 Iteration 2 RMS(Cart)= 0.00001592 RMS(Int)= 0.00000374 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000374 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90048 0.00019 -0.00005 0.00010 0.00005 2.90053 R2 2.66634 -0.00068 0.00006 0.00004 0.00009 2.66643 R3 2.69502 -0.00117 -0.00010 -0.00006 -0.00015 2.69487 R4 2.07222 -0.00001 0.00002 -0.00002 0.00000 2.07222 R5 2.92504 0.00035 0.00008 0.00001 0.00010 2.92514 R6 2.65593 -0.00000 -0.00006 0.00003 -0.00003 2.65590 R7 2.07482 0.00001 0.00001 -0.00001 -0.00000 2.07482 R8 2.90335 0.00034 0.00006 -0.00003 0.00002 2.90338 R9 2.69397 0.00001 0.00002 -0.00001 0.00001 2.69398 R10 2.07518 0.00001 -0.00000 0.00000 0.00000 2.07518 R11 2.91390 -0.00017 -0.00012 0.00003 -0.00010 2.91381 R12 2.70627 -0.00001 0.00017 0.00002 0.00020 2.70647 R13 2.07707 0.00001 -0.00000 -0.00000 -0.00001 2.07706 R14 2.89734 -0.00056 -0.00003 -0.00000 -0.00003 2.89731 R15 2.70387 -0.00117 -0.00010 0.00001 -0.00009 2.70379 R16 2.07529 -0.00001 0.00004 0.00001 0.00005 2.07534 R17 2.72294 -0.00027 -0.00017 0.00006 -0.00011 2.72283 R18 2.06585 -0.00000 0.00003 -0.00001 0.00002 2.06587 R19 2.05921 0.00003 0.00004 0.00001 0.00006 2.05927 R20 3.05965 0.00007 0.00001 -0.00011 -0.00010 3.05954 R21 1.84297 0.00001 0.00005 0.00002 0.00007 1.84304 R22 1.83272 -0.00000 -0.00000 -0.00001 -0.00001 1.83271 R23 1.83345 -0.00000 -0.00001 0.00001 0.00001 1.83345 R24 3.03070 0.00080 -0.00035 0.00008 -0.00026 3.03043 R25 2.98929 0.00029 -0.00014 -0.00012 -0.00026 2.98903 R26 2.83263 -0.00004 0.00009 -0.00002 0.00007 2.83270 R27 3.03449 0.00015 0.00011 0.00005 0.00016 3.03465 R28 1.91335 -0.00027 0.00015 0.00014 0.00029 1.91364 R29 1.83512 -0.00002 0.00001 -0.00002 -0.00002 1.83510 R30 3.02243 0.00006 0.00010 -0.00003 0.00007 3.02249 R31 2.99062 0.00027 0.00020 -0.00007 0.00013 2.99075 R32 2.82934 0.00011 0.00006 0.00002 0.00007 2.82942 R33 1.83484 0.00000 0.00005 -0.00002 0.00002 1.83486 R34 1.90325 -0.00030 0.00005 0.00006 0.00011 1.90336 A1 1.89664 0.00209 0.00025 0.00000 0.00025 1.89689 A2 1.95175 0.00010 0.00014 0.00009 0.00022 1.95198 A3 1.91579 -0.00012 -0.00029 0.00007 -0.00022 1.91557 A4 1.86042 -0.00147 -0.00029 -0.00009 -0.00038 1.86004 A5 1.91575 -0.00068 0.00013 -0.00001 0.00012 1.91587 A6 1.92244 0.00006 0.00007 -0.00006 0.00002 1.92245 A7 1.89129 -0.00045 -0.00022 0.00002 -0.00019 1.89110 A8 1.98173 0.00017 0.00011 0.00008 0.00019 1.98192 A9 1.87348 0.00010 -0.00006 -0.00008 -0.00014 1.87334 A10 1.94928 0.00018 0.00015 -0.00002 0.00013 1.94941 A11 1.90688 0.00009 -0.00008 -0.00005 -0.00013 1.90675 A12 1.85853 -0.00008 0.00009 0.00005 0.00013 1.85867 A13 1.93068 0.00019 0.00013 -0.00008 0.00005 1.93073 A14 1.95921 -0.00026 -0.00005 0.00001 -0.00004 1.95917 A15 1.89041 0.00014 -0.00002 0.00003 0.00001 1.89042 A16 1.84450 -0.00002 -0.00000 0.00002 0.00002 1.84452 A17 1.88902 -0.00007 -0.00006 0.00005 -0.00000 1.88901 A18 1.94899 0.00002 0.00001 -0.00003 -0.00003 1.94896 A19 1.95940 -0.00059 0.00014 -0.00007 0.00006 1.95946 A20 1.84050 0.00032 -0.00011 0.00001 -0.00010 1.84040 A21 1.89498 0.00006 0.00008 -0.00001 0.00008 1.89506 A22 1.93224 -0.00002 -0.00005 0.00014 0.00008 1.93232 A23 1.91009 0.00033 0.00005 -0.00000 0.00005 1.91014 A24 1.92550 -0.00011 -0.00012 -0.00007 -0.00018 1.92531 A25 1.99875 0.00123 0.00010 0.00002 0.00013 1.99887 A26 1.94646 0.00062 0.00018 -0.00003 0.00014 1.94660 A27 1.88147 -0.00015 -0.00007 0.00010 0.00003 1.88151 A28 1.96750 -0.00193 -0.00002 -0.00015 -0.00016 1.96734 A29 1.84525 0.00011 -0.00008 0.00004 -0.00005 1.84520 A30 1.80884 0.00005 -0.00016 0.00004 -0.00012 1.80871 A31 1.91608 -0.00218 -0.00007 -0.00023 -0.00030 1.91578 A32 1.91698 0.00079 -0.00011 0.00007 -0.00004 1.91694 A33 1.96819 0.00020 -0.00022 0.00004 -0.00018 1.96801 A34 1.83772 0.00134 0.00032 -0.00004 0.00028 1.83800 A35 1.92564 0.00018 0.00009 0.00014 0.00023 1.92587 A36 1.89460 -0.00022 0.00004 0.00000 0.00004 1.89464 A37 2.10657 -0.00351 -0.00034 -0.00011 -0.00045 2.10612 A38 1.86341 0.00001 -0.00005 0.00010 0.00005 1.86346 A39 1.89041 0.00001 0.00002 -0.00001 0.00001 1.89042 A40 1.89724 -0.00002 0.00004 -0.00007 -0.00003 1.89721 A41 2.02168 0.00007 0.00029 0.00007 0.00035 2.02203 A42 2.12516 -0.00307 0.00023 0.00001 0.00024 2.12540 A43 1.91977 -0.00026 -0.00125 0.00012 -0.00113 1.91864 A44 1.96103 -0.00003 0.00053 -0.00003 0.00051 1.96154 A45 1.72144 0.00062 0.00140 -0.00006 0.00135 1.72279 A46 2.01716 -0.00034 0.00053 -0.00005 0.00047 2.01764 A47 1.78712 0.00018 0.00016 0.00011 0.00027 1.78739 A48 2.02881 -0.00004 -0.00138 -0.00007 -0.00145 2.02736 A49 1.99132 -0.00039 -0.00012 0.00022 0.00011 1.99142 A50 1.93263 -0.00012 -0.00060 -0.00001 -0.00061 1.93202 A51 1.74708 0.00008 -0.00000 -0.00028 -0.00028 1.74679 A52 1.85848 -0.00016 0.00001 0.00014 0.00015 1.85863 A53 2.01004 0.00002 0.00003 0.00017 0.00020 2.01024 A54 1.81750 0.00026 -0.00006 0.00028 0.00022 1.81771 A55 1.97336 0.00034 0.00015 -0.00015 0.00000 1.97337 A56 2.02712 -0.00046 -0.00013 -0.00015 -0.00028 2.02685 A57 1.91465 -0.00000 -0.00015 0.00003 -0.00011 1.91453 A58 1.94112 -0.00013 0.00022 0.00017 0.00038 1.94150 D1 -3.04688 0.00024 0.00007 0.00029 0.00036 -3.04652 D2 -0.87039 0.00025 0.00018 0.00033 0.00051 -0.86987 D3 1.17883 0.00031 0.00031 0.00038 0.00069 1.17952 D4 -0.99801 -0.00020 -0.00005 0.00023 0.00018 -0.99783 D5 1.17848 -0.00019 0.00006 0.00027 0.00033 1.17882 D6 -3.05549 -0.00012 0.00019 0.00033 0.00052 -3.05498 D7 1.14109 -0.00014 -0.00007 0.00026 0.00020 1.14129 D8 -2.96560 -0.00013 0.00004 0.00031 0.00035 -2.96525 D9 -0.91639 -0.00007 0.00017 0.00036 0.00053 -0.91586 D10 -2.90684 -0.00053 0.00011 0.00047 0.00058 -2.90627 D11 1.27012 -0.00095 -0.00003 0.00042 0.00039 1.27051 D12 -0.81160 0.00020 -0.00002 0.00055 0.00053 -0.81107 D13 1.02386 0.00036 -0.00031 -0.00031 -0.00062 1.02324 D14 3.09437 0.00204 -0.00011 -0.00032 -0.00043 3.09394 D15 -1.11145 0.00040 -0.00008 -0.00042 -0.00050 -1.11196 D16 0.94435 -0.00002 0.00009 0.00009 0.00018 0.94453 D17 -1.11123 0.00005 0.00004 0.00011 0.00015 -1.11107 D18 3.01199 0.00010 0.00008 0.00013 0.00021 3.01220 D19 -1.25127 -0.00003 0.00001 -0.00002 -0.00002 -1.25129 D20 2.97634 0.00004 -0.00004 0.00000 -0.00004 2.97630 D21 0.81637 0.00009 -0.00000 0.00002 0.00001 0.81639 D22 2.98040 -0.00010 -0.00014 -0.00003 -0.00017 2.98023 D23 0.92483 -0.00003 -0.00020 -0.00000 -0.00020 0.92463 D24 -1.23514 0.00002 -0.00016 0.00001 -0.00015 -1.23528 D25 -1.30357 0.00017 -0.00193 0.00022 -0.00171 -1.30528 D26 0.84135 -0.00017 -0.00202 0.00029 -0.00173 0.83962 D27 2.92173 -0.00000 -0.00197 0.00024 -0.00173 2.92000 D28 -0.89226 0.00038 0.00023 -0.00035 -0.00011 -0.89237 D29 1.21329 0.00023 0.00018 -0.00022 -0.00004 1.21325 D30 -3.00637 0.00030 0.00002 -0.00029 -0.00027 -3.00664 D31 1.23234 0.00016 0.00025 -0.00037 -0.00013 1.23221 D32 -2.94530 0.00001 0.00019 -0.00024 -0.00005 -2.94535 D33 -0.88177 0.00008 0.00004 -0.00032 -0.00028 -0.88206 D34 -2.96075 0.00015 0.00023 -0.00038 -0.00015 -2.96090 D35 -0.85520 -0.00001 0.00017 -0.00025 -0.00008 -0.85528 D36 1.20832 0.00006 0.00001 -0.00032 -0.00031 1.20801 D37 -1.09742 0.00002 -0.00119 -0.00078 -0.00197 -1.09938 D38 3.07967 -0.00005 -0.00132 -0.00070 -0.00201 3.07766 D39 1.02949 0.00003 -0.00125 -0.00075 -0.00200 1.02749 D40 -1.40835 0.00074 -0.00104 0.00051 -0.00053 -1.40887 D41 0.85229 -0.00033 -0.00081 0.00029 -0.00051 0.85178 D42 2.82681 -0.00004 -0.00095 0.00038 -0.00056 2.82625 D43 2.82314 0.00072 -0.00095 0.00046 -0.00050 2.82264 D44 -1.19941 -0.00034 -0.00072 0.00024 -0.00048 -1.19989 D45 0.77511 -0.00005 -0.00086 0.00033 -0.00053 0.77458 D46 0.69706 0.00066 -0.00081 0.00045 -0.00035 0.69671 D47 2.95770 -0.00041 -0.00057 0.00023 -0.00034 2.95736 D48 -1.35096 -0.00012 -0.00071 0.00032 -0.00039 -1.35135 D49 -2.99767 0.00023 0.00363 0.00050 0.00414 -2.99353 D50 -0.87443 -0.00029 0.00371 0.00049 0.00420 -0.87023 D51 1.24257 0.00004 0.00366 0.00054 0.00419 1.24676 D52 -2.82865 -0.00131 -0.00183 -0.00016 -0.00199 -2.83064 D53 -0.81588 -0.00049 -0.00154 -0.00029 -0.00184 -0.81772 D54 1.29969 -0.00007 -0.00172 -0.00021 -0.00194 1.29775 D55 1.20438 -0.00152 -0.00217 0.00000 -0.00216 1.20222 D56 -3.06603 -0.00070 -0.00188 -0.00013 -0.00201 -3.06804 D57 -0.95047 -0.00029 -0.00206 -0.00004 -0.00211 -0.95257 D58 -0.76005 -0.00072 -0.00191 0.00000 -0.00191 -0.76196 D59 1.25273 0.00010 -0.00163 -0.00013 -0.00176 1.25097 D60 -2.91489 0.00052 -0.00181 -0.00004 -0.00186 -2.91675 D61 -0.92779 -0.00025 0.00082 0.00004 0.00087 -0.92692 D62 1.34914 0.00033 0.00111 -0.00009 0.00103 1.35017 D63 -2.94735 -0.00038 0.00091 -0.00009 0.00083 -2.94652 D64 -1.56615 0.00088 -0.00356 -0.00017 -0.00373 -1.56989 D65 2.65446 0.00030 -0.00358 -0.00012 -0.00369 2.65077 D66 0.61344 -0.00027 -0.00383 -0.00017 -0.00401 0.60943 D67 2.81125 -0.00014 0.00054 -0.00024 0.00030 2.81155 D68 0.92380 -0.00041 0.00061 -0.00047 0.00013 0.92393 D69 -1.35032 0.00034 0.00074 -0.00052 0.00022 -1.35010 D70 1.90832 -0.00069 0.00535 0.00011 0.00546 1.91378 D71 -0.36533 0.00001 0.00524 0.00010 0.00536 -0.35998 D72 -2.51375 -0.00030 0.00582 0.00023 0.00603 -2.50772 D73 -1.84434 0.00049 0.00403 -0.00004 0.00399 -1.84035 D74 0.39893 -0.00008 0.00410 -0.00002 0.00408 0.40301 D75 2.62210 -0.00020 0.00279 -0.00007 0.00273 2.62483 D76 -2.52507 0.00005 -0.00883 -0.00070 -0.00955 -2.53462 D77 -0.55640 0.00001 -0.00969 -0.00056 -0.01026 -0.56666 D78 1.65931 -0.00030 -0.00980 -0.00059 -0.01038 1.64893 D79 2.11734 0.00021 0.00020 0.00378 0.00398 2.12132 D80 -2.24594 0.00014 0.00020 0.00391 0.00411 -2.24184 D81 -0.03023 -0.00003 0.00010 0.00382 0.00392 -0.02632 D82 -1.55719 0.00017 0.00149 0.00024 0.00173 -1.55546 D83 2.88896 0.00004 0.00150 0.00040 0.00191 2.89086 D84 0.70716 -0.00031 0.00144 0.00047 0.00192 0.70908 Item Value Threshold Converged? Maximum Force 0.003512 0.002500 NO RMS Force 0.000611 0.001667 YES Maximum Displacement 0.029263 0.010000 NO RMS Displacement 0.003356 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534892 0.000000 3 C 2.499608 1.547916 0.000000 4 C 2.889837 2.536105 1.536401 0.000000 5 C 2.420808 2.940627 2.556074 1.541919 0.000000 6 C 3.138095 3.870129 3.308866 2.586682 1.533189 7 O 1.411016 2.394668 3.738588 4.157930 3.602784 8 O 2.460767 1.405440 2.445316 3.065605 3.606075 9 O 2.961022 2.469740 1.425591 2.361561 2.983165 10 O 3.526457 2.944707 2.363029 1.432201 2.447632 11 O 1.426066 2.453192 2.884230 2.458468 1.430782 12 O 3.892294 4.951888 4.644816 3.808774 2.433289 13 P 3.964849 5.336656 5.443933 4.903301 3.434862 14 O 4.202191 5.642736 6.021613 5.370640 3.842700 15 O 3.466770 4.844410 5.120225 5.016981 3.760206 16 O 5.553170 6.884658 6.839620 6.192117 4.757482 17 P 2.634955 3.928938 5.128123 5.378223 4.447562 18 O 3.798302 4.744185 6.154076 6.607224 5.869243 19 O 3.054396 4.343468 5.327710 5.748525 4.814088 20 O 3.382959 4.783334 5.799133 5.652214 4.457858 21 H 1.096570 2.167047 2.772489 3.292406 2.727132 22 H 2.136726 1.097946 2.173041 3.477351 3.904359 23 H 3.444971 2.161058 1.098139 2.149927 3.482067 24 H 3.846019 3.476941 2.155156 1.099131 2.171145 25 H 3.288829 3.825808 3.463063 2.149198 1.098223 26 H 4.061140 4.520989 3.610268 2.743179 2.164045 27 H 2.897434 3.646481 3.190896 2.991732 2.197908 28 H 2.730046 1.928051 2.499993 2.609885 3.188499 29 H 3.323597 2.658610 1.960031 3.218348 3.863391 30 H 4.052392 3.750940 3.219173 1.970700 2.540443 31 H 3.689474 5.163558 5.786804 5.305770 3.861848 32 H 6.061256 7.474000 7.574424 6.933926 5.445269 33 H 4.477435 5.462528 6.865332 7.173286 6.350565 34 H 3.095611 4.488757 5.216173 5.463133 4.386462 6 7 8 9 10 6 C 0.000000 7 O 4.351233 0.000000 8 O 4.856235 2.778579 0.000000 9 O 3.026692 4.278104 3.693663 0.000000 10 O 3.807594 4.493776 2.769142 3.579252 0.000000 11 O 2.468265 2.274313 3.001771 3.472706 2.982785 12 O 1.440860 4.808801 5.827912 4.420384 4.808774 13 P 2.661074 4.482397 6.228588 5.187387 5.845173 14 O 3.654550 4.332214 6.228296 6.105578 5.977125 15 O 2.974577 3.908767 5.914315 4.667031 6.086605 16 O 3.733925 6.068175 7.801450 6.433018 7.165173 17 P 4.846691 1.619041 4.384174 5.410134 5.828820 18 O 6.385744 2.467042 4.930052 6.527710 6.884374 19 O 4.747219 2.565310 5.187586 5.186758 6.520606 20 O 4.858548 2.631672 5.093798 6.160635 5.994776 21 H 2.872786 2.059176 3.380810 2.665073 4.248929 22 H 4.599549 2.677935 2.014186 2.677583 3.951052 23 H 4.296763 4.533574 2.597580 2.096241 2.493715 24 H 2.697301 5.178581 4.069922 2.512644 2.086193 25 H 2.114071 4.260808 4.204069 4.008176 2.563264 26 H 1.093210 5.350542 5.475080 3.204598 3.976243 27 H 1.089716 4.112983 4.849284 2.544455 4.331246 28 H 4.601085 3.200680 0.975296 3.870730 1.970260 29 H 3.890416 4.474471 3.887355 0.969826 4.291832 30 H 3.886743 4.953255 3.532535 4.307831 0.970223 31 H 3.955273 3.545068 5.652871 5.995728 5.808377 32 H 4.573430 6.381458 8.315561 7.243285 7.816049 33 H 6.921587 3.128255 5.496934 7.321997 7.337893 34 H 4.059156 3.006822 5.463488 4.926688 6.372511 11 12 13 14 15 11 O 0.000000 12 O 2.985230 0.000000 13 P 3.315187 1.603637 0.000000 14 O 3.347355 2.608216 1.581729 0.000000 15 O 3.396265 2.578723 1.499002 2.607296 0.000000 16 O 4.860094 2.435222 1.605866 2.484434 2.635966 17 P 3.109725 4.868869 4.020587 3.655712 3.379724 18 O 4.479449 6.467596 5.575924 5.091830 4.848172 19 O 3.751764 4.781000 3.766794 3.940696 2.623228 20 O 3.195418 4.498362 3.534561 2.631105 3.438080 21 H 2.076880 3.633607 3.581497 4.176415 2.767133 22 H 3.367382 5.694816 5.924671 6.324438 5.176769 23 H 3.846146 5.656101 6.527566 7.066194 6.213053 24 H 3.387754 3.961567 5.278631 5.932700 5.472279 25 H 1.998472 2.501078 3.616009 3.733549 4.317468 26 H 3.397312 2.025583 3.482993 4.535379 3.888817 27 H 2.738811 2.086932 2.777787 3.979827 2.519167 28 H 2.779356 5.522819 6.087982 6.008180 6.009602 29 H 4.134326 5.232214 5.829815 6.760912 5.098257 30 H 3.186464 4.666853 5.778335 5.779879 6.254088 31 H 3.007231 3.214132 2.198958 1.012653 2.714450 32 H 5.366582 3.241576 2.150371 2.466392 3.104517 33 H 4.934210 6.855177 5.894400 5.163503 5.348655 34 H 3.534679 3.957116 2.874083 3.313550 1.633918 16 17 18 19 20 16 O 0.000000 17 P 5.455017 0.000000 18 O 6.939773 1.599434 0.000000 19 O 5.041720 1.582638 2.510044 0.000000 20 O 4.823614 1.497262 2.583884 2.614139 0.000000 21 H 5.090831 2.797417 4.042323 2.602667 3.655586 22 H 7.455822 4.120440 4.689914 4.304008 5.236840 23 H 7.904562 6.027132 6.904714 6.287922 6.741820 24 H 6.372583 6.323238 7.612438 6.538062 6.556013 25 H 4.768571 4.971575 6.391463 5.516740 4.664677 26 H 4.229775 5.931850 7.457894 5.788946 5.931034 27 H 3.896198 4.566231 6.048937 4.166239 4.858944 28 H 7.613521 4.719298 5.426702 5.620345 5.161109 29 H 7.084748 5.616544 6.563453 5.270228 6.558318 30 H 6.991609 6.133125 7.256382 6.903184 6.061817 31 H 3.363371 2.748899 4.125737 3.295248 1.622417 32 H 0.971093 5.555367 6.940773 5.204441 4.756106 33 H 7.179949 2.132535 0.970967 3.207438 2.555796 34 H 4.092565 2.161990 3.402354 1.007215 2.751150 21 22 23 24 25 21 H 0.000000 22 H 2.414660 0.000000 23 H 3.790125 2.556250 0.000000 24 H 4.043164 4.291615 2.525022 0.000000 25 H 3.711638 4.857980 4.248139 2.594082 0.000000 26 H 3.797911 5.242291 4.436900 2.399042 2.517712 27 H 2.281197 4.144988 4.220501 3.159305 3.044901 28 H 3.714018 2.809380 2.653943 3.615249 3.581864 29 H 2.939662 2.456417 2.340774 3.408400 4.914476 30 H 4.778797 4.806105 3.433823 2.412228 2.226954 31 H 3.789143 5.791203 6.809971 6.025182 3.874800 32 H 5.655834 8.034770 8.650777 7.195353 5.387414 33 H 4.811841 5.515123 7.614474 8.196279 6.734041 34 H 2.462429 4.588553 6.250998 6.141101 5.060962 26 27 28 29 30 26 H 0.000000 27 H 1.772217 0.000000 28 H 5.142967 4.811107 0.000000 29 H 4.108941 3.244852 4.269583 0.000000 30 H 3.991921 4.613025 2.636792 5.103196 0.000000 31 H 4.950073 4.160226 5.519102 6.569882 5.704442 32 H 5.137715 4.735311 8.136305 7.869610 7.606467 33 H 8.003925 6.694073 5.891562 7.424526 7.612142 34 H 5.076249 3.477808 5.774555 5.130625 6.683159 31 32 33 34 31 H 0.000000 32 H 3.320087 0.000000 33 H 4.166946 7.066634 0.000000 34 H 2.889264 4.322404 4.001857 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984951 0.790459 0.289785 2 6 0 2.501057 0.933684 0.481628 3 6 0 3.094349 -0.472151 0.741776 4 6 0 2.690392 -1.445361 -0.376351 5 6 0 1.170508 -1.438620 -0.636005 6 6 0 0.352859 -2.282752 0.348657 7 8 0 0.454406 2.046921 -0.071867 8 8 0 3.144139 1.579045 -0.588520 9 8 0 2.605494 -1.049242 1.950203 10 8 0 3.404772 -1.008982 -1.538433 11 8 0 0.666983 -0.106334 -0.772440 12 8 0 -0.950564 -2.550155 -0.204213 13 15 0 -2.192893 -1.568203 0.048849 14 8 0 -2.563940 -0.812076 -1.289980 15 8 0 -1.995473 -0.696084 1.251945 16 8 0 -3.355927 -2.670278 0.156484 17 15 0 -1.142296 2.311866 -0.031355 18 8 0 -1.160266 3.910996 -0.005837 19 8 0 -1.630075 1.896399 1.415781 20 8 0 -1.913042 1.734785 -1.177968 21 1 0 0.523872 0.448094 1.223946 22 1 0 2.660752 1.563413 1.366740 23 1 0 4.189341 -0.389172 0.746059 24 1 0 3.008313 -2.458064 -0.090958 25 1 0 0.996853 -1.883491 -1.624958 26 1 0 0.820062 -3.263164 0.473642 27 1 0 0.260075 -1.815378 1.328674 28 1 0 3.183986 0.936804 -1.321420 29 1 0 2.891192 -0.492514 2.691144 30 1 0 3.083250 -1.506987 -2.306513 31 1 0 -2.280134 0.159822 -1.308256 32 1 0 -4.184782 -2.332455 -0.220209 33 1 0 -1.659754 4.244839 -0.768619 34 1 0 -1.881955 0.921793 1.450131 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3550948 0.2800766 0.1876009 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2356.1701523723 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.60831364 A.U. after 9 cycles Convg = 0.5261D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002953086 RMS 0.000524762 Step number 55 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 2.58D-02 DXMaxT set to 2.04D-01 Eigenvalues --- 0.00156 0.00303 0.00377 0.00595 0.00883 Eigenvalues --- 0.00920 0.01111 0.01143 0.01269 0.01515 Eigenvalues --- 0.01943 0.03093 0.03619 0.03819 0.04081 Eigenvalues --- 0.04649 0.04776 0.05005 0.05135 0.05428 Eigenvalues --- 0.05758 0.05972 0.06139 0.06615 0.06692 Eigenvalues --- 0.07045 0.07295 0.07357 0.07661 0.09221 Eigenvalues --- 0.09994 0.10740 0.11720 0.11882 0.13486 Eigenvalues --- 0.13660 0.14771 0.14797 0.15364 0.15843 Eigenvalues --- 0.16002 0.16071 0.16123 0.16329 0.16426 Eigenvalues --- 0.16623 0.17339 0.17563 0.17973 0.18841 Eigenvalues --- 0.19258 0.20334 0.21559 0.22838 0.23786 Eigenvalues --- 0.24716 0.25802 0.26460 0.27351 0.27567 Eigenvalues --- 0.28223 0.30639 0.32303 0.34148 0.34311 Eigenvalues --- 0.34343 0.34388 0.34405 0.34417 0.34875 Eigenvalues --- 0.37208 0.38684 0.41469 0.41772 0.42565 Eigenvalues --- 0.46456 0.51374 0.51451 0.51641 0.54070 Eigenvalues --- 0.58230 0.64981 0.71422 0.77198 0.77854 Eigenvalues --- 0.81391 0.87030 0.89119 0.94531 0.99245 Eigenvalues --- 1.00223 1.01109 1.02327 1.19709 1.70284 Eigenvalues --- 5.844941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 2.35787 -1.39932 -0.41961 0.40719 0.06839 DIIS coeff's: -0.06345 -0.09183 0.19611 0.03739 -0.00332 DIIS coeff's: -0.05123 -0.00595 -0.20455 0.17639 0.04345 DIIS coeff's: 0.05829 -0.08571 -0.00579 0.06655 -0.11215 DIIS coeff's: 0.04324 0.00239 -0.01179 -0.00255 Cosine: 0.756 > 0.000 Length: 0.845 GDIIS step was calculated using 24 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.00260516 RMS(Int)= 0.00001557 Iteration 2 RMS(Cart)= 0.00001521 RMS(Int)= 0.00000228 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000228 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90053 0.00016 0.00005 -0.00009 -0.00003 2.90049 R2 2.66643 -0.00058 0.00007 0.00008 0.00016 2.66659 R3 2.69487 -0.00097 -0.00011 -0.00002 -0.00013 2.69475 R4 2.07222 -0.00002 -0.00003 -0.00001 -0.00004 2.07218 R5 2.92514 0.00027 0.00011 0.00001 0.00012 2.92526 R6 2.65590 -0.00002 -0.00008 -0.00004 -0.00012 2.65578 R7 2.07482 0.00001 0.00002 -0.00003 -0.00000 2.07481 R8 2.90338 0.00028 -0.00005 0.00007 0.00002 2.90339 R9 2.69398 0.00000 -0.00000 0.00002 0.00002 2.69400 R10 2.07518 0.00001 0.00001 -0.00002 -0.00001 2.07518 R11 2.91381 -0.00015 -0.00007 -0.00003 -0.00011 2.91370 R12 2.70647 -0.00004 0.00016 -0.00004 0.00012 2.70659 R13 2.07706 0.00001 0.00000 0.00001 0.00001 2.07707 R14 2.89731 -0.00049 0.00000 0.00004 0.00004 2.89735 R15 2.70379 -0.00101 -0.00001 -0.00002 -0.00003 2.70376 R16 2.07534 -0.00001 0.00000 0.00000 0.00000 2.07534 R17 2.72283 -0.00022 0.00012 0.00002 0.00014 2.72297 R18 2.06587 -0.00000 -0.00001 0.00001 -0.00001 2.06586 R19 2.05927 0.00002 0.00012 -0.00006 0.00006 2.05933 R20 3.05954 0.00008 -0.00024 -0.00005 -0.00030 3.05925 R21 1.84304 -0.00002 0.00002 -0.00001 0.00001 1.84305 R22 1.83271 -0.00000 -0.00002 -0.00000 -0.00002 1.83269 R23 1.83345 -0.00000 -0.00001 0.00002 0.00001 1.83346 R24 3.03043 0.00073 -0.00017 0.00014 -0.00003 3.03040 R25 2.98903 0.00027 -0.00015 -0.00004 -0.00020 2.98884 R26 2.83270 0.00001 -0.00009 0.00003 -0.00006 2.83265 R27 3.03465 0.00012 0.00018 0.00001 0.00019 3.03484 R28 1.91364 -0.00031 0.00031 0.00007 0.00038 1.91402 R29 1.83510 0.00001 -0.00002 0.00000 -0.00002 1.83508 R30 3.02249 0.00003 0.00013 -0.00004 0.00009 3.02259 R31 2.99075 0.00018 0.00000 -0.00001 -0.00001 2.99074 R32 2.82942 0.00007 0.00010 0.00004 0.00014 2.82956 R33 1.83486 -0.00000 0.00004 -0.00003 0.00001 1.83487 R34 1.90336 -0.00027 0.00021 0.00002 0.00024 1.90360 A1 1.89689 0.00176 0.00045 0.00001 0.00046 1.89735 A2 1.95198 0.00008 0.00011 -0.00000 0.00012 1.95209 A3 1.91557 -0.00009 -0.00018 -0.00006 -0.00024 1.91533 A4 1.86004 -0.00122 -0.00048 -0.00007 -0.00055 1.85949 A5 1.91587 -0.00059 0.00008 0.00007 0.00015 1.91602 A6 1.92245 0.00004 0.00002 0.00005 0.00007 1.92253 A7 1.89110 -0.00038 -0.00032 0.00002 -0.00030 1.89080 A8 1.98192 0.00013 0.00011 0.00001 0.00012 1.98205 A9 1.87334 0.00009 0.00003 -0.00001 0.00002 1.87336 A10 1.94941 0.00016 0.00018 -0.00007 0.00011 1.94952 A11 1.90675 0.00007 -0.00021 0.00014 -0.00007 1.90668 A12 1.85867 -0.00006 0.00019 -0.00008 0.00011 1.85877 A13 1.93073 0.00018 0.00011 0.00001 0.00012 1.93085 A14 1.95917 -0.00024 -0.00018 0.00005 -0.00012 1.95904 A15 1.89042 0.00012 0.00001 -0.00002 -0.00002 1.89041 A16 1.84452 -0.00002 -0.00001 0.00005 0.00004 1.84456 A17 1.88901 -0.00006 0.00003 -0.00003 0.00000 1.88902 A18 1.94896 0.00002 0.00004 -0.00006 -0.00002 1.94894 A19 1.95946 -0.00052 0.00006 -0.00003 0.00003 1.95948 A20 1.84040 0.00030 -0.00008 0.00011 0.00003 1.84043 A21 1.89506 0.00004 0.00006 0.00002 0.00008 1.89514 A22 1.93232 -0.00004 0.00002 -0.00005 -0.00003 1.93229 A23 1.91014 0.00030 0.00005 -0.00005 -0.00000 1.91014 A24 1.92531 -0.00009 -0.00012 0.00002 -0.00010 1.92521 A25 1.99887 0.00105 0.00039 -0.00008 0.00031 1.99919 A26 1.94660 0.00055 -0.00012 0.00012 -0.00000 1.94660 A27 1.88151 -0.00014 0.00002 -0.00003 -0.00000 1.88150 A28 1.96734 -0.00168 -0.00018 -0.00008 -0.00026 1.96708 A29 1.84520 0.00012 -0.00004 -0.00005 -0.00009 1.84512 A30 1.80871 0.00004 -0.00012 0.00014 0.00002 1.80873 A31 1.91578 -0.00194 -0.00035 -0.00009 -0.00044 1.91533 A32 1.91694 0.00072 0.00014 0.00011 0.00024 1.91719 A33 1.96801 0.00017 -0.00002 -0.00003 -0.00005 1.96795 A34 1.83800 0.00116 0.00021 -0.00007 0.00014 1.83814 A35 1.92587 0.00018 0.00008 -0.00000 0.00008 1.92594 A36 1.89464 -0.00019 -0.00003 0.00009 0.00005 1.89469 A37 2.10612 -0.00295 -0.00096 0.00007 -0.00090 2.10522 A38 1.86346 -0.00002 0.00009 -0.00018 -0.00010 1.86337 A39 1.89042 0.00001 0.00008 -0.00004 0.00004 1.89047 A40 1.89721 -0.00002 -0.00012 0.00010 -0.00002 1.89720 A41 2.02203 0.00003 0.00028 0.00000 0.00029 2.02231 A42 2.12540 -0.00265 0.00029 0.00001 0.00030 2.12570 A43 1.91864 -0.00010 -0.00054 0.00011 -0.00043 1.91822 A44 1.96154 -0.00003 -0.00019 0.00002 -0.00016 1.96138 A45 1.72279 0.00031 0.00119 -0.00004 0.00116 1.72395 A46 2.01764 -0.00038 0.00052 -0.00013 0.00040 2.01804 A47 1.78739 0.00017 -0.00025 0.00002 -0.00022 1.78717 A48 2.02736 0.00014 -0.00071 0.00004 -0.00067 2.02669 A49 1.99142 -0.00037 -0.00028 -0.00009 -0.00037 1.99105 A50 1.93202 -0.00004 -0.00083 -0.00006 -0.00088 1.93114 A51 1.74679 0.00007 -0.00063 -0.00024 -0.00087 1.74592 A52 1.85863 -0.00014 -0.00024 0.00017 -0.00007 1.85856 A53 2.01024 0.00003 0.00053 0.00018 0.00071 2.01095 A54 1.81771 0.00024 0.00104 0.00025 0.00128 1.81899 A55 1.97337 0.00028 -0.00015 -0.00003 -0.00017 1.97320 A56 2.02685 -0.00040 -0.00052 -0.00030 -0.00082 2.02603 A57 1.91453 0.00001 -0.00018 -0.00006 -0.00024 1.91429 A58 1.94150 -0.00015 0.00036 -0.00010 0.00026 1.94177 D1 -3.04652 0.00017 0.00030 0.00003 0.00032 -3.04620 D2 -0.86987 0.00018 0.00038 -0.00004 0.00033 -0.86954 D3 1.17952 0.00024 0.00070 -0.00014 0.00055 1.18007 D4 -0.99783 -0.00017 0.00006 -0.00006 -0.00000 -0.99783 D5 1.17882 -0.00016 0.00013 -0.00013 0.00001 1.17882 D6 -3.05498 -0.00010 0.00045 -0.00023 0.00023 -3.05475 D7 1.14129 -0.00013 0.00003 -0.00003 -0.00000 1.14129 D8 -2.96525 -0.00012 0.00011 -0.00010 0.00001 -2.96524 D9 -0.91586 -0.00006 0.00043 -0.00020 0.00023 -0.91563 D10 -2.90627 -0.00046 0.00032 0.00018 0.00051 -2.90576 D11 1.27051 -0.00082 0.00022 0.00022 0.00044 1.27095 D12 -0.81107 0.00015 0.00042 0.00017 0.00059 -0.81049 D13 1.02324 0.00032 -0.00012 -0.00006 -0.00018 1.02306 D14 3.09394 0.00175 0.00020 -0.00010 0.00010 3.09404 D15 -1.11196 0.00035 0.00003 -0.00003 -0.00000 -1.11196 D16 0.94453 -0.00002 0.00017 0.00003 0.00020 0.94473 D17 -1.11107 0.00004 0.00022 -0.00007 0.00015 -1.11093 D18 3.01220 0.00008 0.00028 -0.00001 0.00027 3.01247 D19 -1.25129 -0.00002 0.00013 0.00005 0.00018 -1.25111 D20 2.97630 0.00004 0.00018 -0.00005 0.00013 2.97642 D21 0.81639 0.00008 0.00024 0.00001 0.00025 0.81663 D22 2.98023 -0.00008 -0.00009 0.00011 0.00002 2.98025 D23 0.92463 -0.00002 -0.00004 0.00001 -0.00003 0.92460 D24 -1.23528 0.00002 0.00003 0.00006 0.00009 -1.23519 D25 -1.30528 0.00015 -0.00109 0.00027 -0.00082 -1.30610 D26 0.83962 -0.00013 -0.00128 0.00024 -0.00103 0.83859 D27 2.92000 0.00000 -0.00131 0.00032 -0.00099 2.91902 D28 -0.89237 0.00035 -0.00023 0.00012 -0.00011 -0.89248 D29 1.21325 0.00021 -0.00022 0.00011 -0.00012 1.21313 D30 -3.00664 0.00028 -0.00038 0.00019 -0.00018 -3.00682 D31 1.23221 0.00015 -0.00039 0.00022 -0.00017 1.23205 D32 -2.94535 0.00000 -0.00038 0.00021 -0.00017 -2.94552 D33 -0.88206 0.00008 -0.00053 0.00029 -0.00023 -0.88229 D34 -2.96090 0.00013 -0.00033 0.00016 -0.00017 -2.96107 D35 -0.85528 -0.00001 -0.00032 0.00015 -0.00017 -0.85545 D36 1.20801 0.00006 -0.00047 0.00024 -0.00024 1.20778 D37 -1.09938 0.00003 -0.00215 -0.00019 -0.00234 -1.10172 D38 3.07766 -0.00004 -0.00218 -0.00026 -0.00244 3.07521 D39 1.02749 0.00003 -0.00224 -0.00023 -0.00246 1.02503 D40 -1.40887 0.00067 -0.00025 -0.00009 -0.00033 -1.40921 D41 0.85178 -0.00027 -0.00026 -0.00017 -0.00042 0.85135 D42 2.82625 -0.00002 -0.00045 0.00004 -0.00041 2.82584 D43 2.82264 0.00064 -0.00020 -0.00017 -0.00037 2.82227 D44 -1.19989 -0.00030 -0.00021 -0.00025 -0.00046 -1.20035 D45 0.77458 -0.00004 -0.00040 -0.00004 -0.00044 0.77414 D46 0.69671 0.00058 -0.00010 -0.00012 -0.00022 0.69649 D47 2.95736 -0.00036 -0.00011 -0.00020 -0.00031 2.95705 D48 -1.35135 -0.00010 -0.00030 0.00001 -0.00029 -1.35165 D49 -2.99353 0.00019 0.00267 0.00005 0.00273 -2.99080 D50 -0.87023 -0.00027 0.00271 0.00005 0.00276 -0.86747 D51 1.24676 0.00002 0.00271 -0.00004 0.00267 1.24943 D52 -2.83064 -0.00113 0.00004 0.00000 0.00004 -2.83060 D53 -0.81772 -0.00043 0.00017 -0.00007 0.00010 -0.81762 D54 1.29775 -0.00005 0.00021 0.00009 0.00030 1.29806 D55 1.20222 -0.00131 0.00001 -0.00001 0.00000 1.20222 D56 -3.06804 -0.00061 0.00014 -0.00009 0.00006 -3.06798 D57 -0.95257 -0.00023 0.00019 0.00008 0.00027 -0.95231 D58 -0.76196 -0.00063 0.00026 -0.00011 0.00015 -0.76180 D59 1.25097 0.00008 0.00039 -0.00018 0.00021 1.25118 D60 -2.91675 0.00046 0.00044 -0.00002 0.00042 -2.91633 D61 -0.92692 -0.00024 0.00038 0.00013 0.00051 -0.92641 D62 1.35017 0.00024 0.00067 0.00005 0.00072 1.35089 D63 -2.94652 -0.00035 0.00048 0.00003 0.00051 -2.94601 D64 -1.56989 0.00080 -0.00039 -0.00009 -0.00049 -1.57037 D65 2.65077 0.00029 -0.00049 -0.00014 -0.00063 2.65014 D66 0.60943 -0.00022 -0.00061 -0.00020 -0.00081 0.60862 D67 2.81155 -0.00014 -0.00084 -0.00003 -0.00087 2.81069 D68 0.92393 -0.00038 -0.00166 -0.00025 -0.00191 0.92202 D69 -1.35010 0.00026 -0.00117 -0.00013 -0.00130 -1.35140 D70 1.91378 -0.00058 -0.00058 0.00009 -0.00049 1.91329 D71 -0.35998 0.00005 -0.00070 0.00015 -0.00054 -0.36052 D72 -2.50772 -0.00028 -0.00047 0.00012 -0.00036 -2.50808 D73 -1.84035 0.00034 0.00029 -0.00017 0.00012 -1.84023 D74 0.40301 -0.00012 -0.00000 -0.00016 -0.00016 0.40285 D75 2.62483 -0.00005 -0.00077 -0.00017 -0.00093 2.62389 D76 -2.53462 0.00001 0.00469 -0.00076 0.00392 -2.53070 D77 -0.56666 0.00005 0.00442 -0.00065 0.00377 -0.56289 D78 1.64893 -0.00022 0.00443 -0.00077 0.00367 1.65260 D79 2.12132 0.00019 0.01061 0.00413 0.01474 2.13607 D80 -2.24184 0.00013 0.01044 0.00430 0.01474 -2.22710 D81 -0.02632 -0.00002 0.01044 0.00408 0.01452 -0.01180 D82 -1.55546 0.00013 -0.00260 0.00018 -0.00242 -1.55788 D83 2.89086 0.00001 -0.00222 0.00030 -0.00192 2.88895 D84 0.70908 -0.00028 -0.00249 0.00034 -0.00216 0.70692 Item Value Threshold Converged? Maximum Force 0.002953 0.002500 NO RMS Force 0.000525 0.001667 YES Maximum Displacement 0.016513 0.010000 NO RMS Displacement 0.002604 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534875 0.000000 3 C 2.499379 1.547980 0.000000 4 C 2.889797 2.536272 1.536410 0.000000 5 C 2.420955 2.940879 2.556057 1.541864 0.000000 6 C 3.138461 3.870816 3.309356 2.586912 1.533209 7 O 1.411099 2.395112 3.738766 4.157926 3.602572 8 O 2.460800 1.405376 2.445413 3.065759 3.606221 9 O 2.960530 2.469703 1.425603 2.361616 2.983112 10 O 3.526553 2.944864 2.363109 1.432266 2.447614 11 O 1.425999 2.453218 2.883992 2.458404 1.430766 12 O 3.892391 4.952201 4.645072 3.808696 2.432988 13 P 3.965506 5.337450 5.444563 4.903572 3.435008 14 O 4.201315 5.641745 6.020643 5.369596 3.841776 15 O 3.468817 4.846596 5.121797 5.018058 3.761074 16 O 5.554176 6.886066 6.841268 6.193301 4.758321 17 P 2.634216 3.928730 5.127237 5.377175 4.446191 18 O 3.797108 4.743558 6.153068 6.606174 5.867872 19 O 3.052356 4.341952 5.324931 5.745401 4.810756 20 O 3.383463 4.784208 5.799312 5.652272 4.457475 21 H 1.096549 2.166841 2.771982 3.292239 2.727389 22 H 2.136726 1.097944 2.173044 3.477447 3.904581 23 H 3.444811 2.161101 1.098136 2.149936 3.482051 24 H 3.845991 3.477133 2.155225 1.099136 2.171099 25 H 3.288857 3.825850 3.462992 2.149147 1.098225 26 H 4.061549 4.521835 3.611018 2.743712 2.164239 27 H 2.897759 3.647391 3.191664 2.992130 2.197914 28 H 2.730406 1.927933 2.499610 2.609715 3.188688 29 H 3.324759 2.659602 1.960064 3.218334 3.864059 30 H 4.050920 3.750016 3.219068 1.970750 2.539324 31 H 3.687855 5.161831 5.785181 5.304439 3.860800 32 H 6.061002 7.473997 7.574711 6.933274 5.444216 33 H 4.481139 5.468882 6.870564 7.178675 6.353918 34 H 3.095500 4.489046 5.215016 5.461100 4.383925 6 7 8 9 10 6 C 0.000000 7 O 4.351114 0.000000 8 O 4.856688 2.779073 0.000000 9 O 3.027271 4.277973 3.693666 0.000000 10 O 3.807728 4.493917 2.769332 3.579386 0.000000 11 O 2.468058 2.273855 3.001920 3.472186 2.982986 12 O 1.440936 4.808041 5.827785 4.421026 4.808352 13 P 2.661343 4.482043 6.228940 5.188230 5.845170 14 O 3.654085 4.330149 6.226796 6.104952 5.975698 15 O 2.974842 3.910262 5.916312 4.668268 6.087790 16 O 3.735366 6.067746 7.802145 6.435295 7.165742 17 P 4.844726 1.618884 4.384661 5.408469 5.828415 18 O 6.383883 2.466058 4.930216 6.525916 6.883973 19 O 4.743075 2.565113 5.186953 5.182947 6.518332 20 O 4.857030 2.632194 5.095392 6.159906 5.995580 21 H 2.873439 2.059340 3.380669 2.664191 4.248902 22 H 4.600282 2.678711 2.014211 2.677439 3.951181 23 H 4.297186 4.533964 2.597808 2.096234 2.493863 24 H 2.697553 5.178583 4.070078 2.512882 2.086181 25 H 2.114022 4.260279 4.203932 4.008217 2.563045 26 H 1.093207 5.350556 5.475758 3.205481 3.976659 27 H 1.089750 4.112925 4.849965 2.545283 4.331621 28 H 4.601446 3.201498 0.975299 3.870385 1.970069 29 H 3.891814 4.476278 3.888020 0.969817 4.291778 30 H 3.886092 4.951298 3.531440 4.307968 0.970227 31 H 3.954505 3.542223 5.650891 5.994197 5.806931 32 H 4.573685 6.379647 8.314337 7.244842 7.814270 33 H 6.921446 3.133067 5.506906 7.323999 7.346165 34 H 4.055594 3.008047 5.464150 4.924738 6.371107 11 12 13 14 15 11 O 0.000000 12 O 2.984575 0.000000 13 P 3.315007 1.603619 0.000000 14 O 3.345963 2.607724 1.581624 0.000000 15 O 3.397247 2.578542 1.498971 2.607507 0.000000 16 O 4.860173 2.436494 1.605967 2.484208 2.635477 17 P 3.108502 4.866335 4.018285 3.652789 3.378784 18 O 4.478106 6.465110 5.573569 5.088659 4.847147 19 O 3.748977 4.776943 3.763588 3.938073 2.620556 20 O 3.195511 4.495708 3.531390 2.627296 3.436320 21 H 2.076857 3.634453 3.583055 4.176585 2.769819 22 H 3.367375 5.695325 5.925718 6.323687 5.179203 23 H 3.846043 5.656301 6.528158 7.065166 6.214633 24 H 3.387677 3.961721 5.279014 5.931954 5.473110 25 H 1.998473 2.500484 3.615786 3.732435 4.317985 26 H 3.397280 2.025752 3.483126 4.535027 3.888668 27 H 2.738410 2.087080 2.778047 3.979223 2.519279 28 H 2.779975 5.522683 6.088457 6.007054 6.011642 29 H 4.135088 5.233951 5.832298 6.761898 5.101511 30 H 3.184872 4.665240 5.776661 5.776555 6.253561 31 H 3.005599 3.213537 2.198769 1.012856 2.714485 32 H 5.364788 3.241327 2.149858 2.464193 3.104882 33 H 4.938109 6.852618 5.889101 5.158248 5.343274 34 H 3.532866 3.953176 2.870690 3.310928 1.630997 16 17 18 19 20 16 O 0.000000 17 P 5.452258 0.000000 18 O 6.936720 1.599484 0.000000 19 O 5.038543 1.582633 2.511332 0.000000 20 O 4.819286 1.497337 2.583841 2.613530 0.000000 21 H 5.092943 2.796321 4.040763 2.599836 3.655651 22 H 7.457569 4.120544 4.689517 4.303096 5.237809 23 H 7.906198 6.026619 6.904138 6.285524 6.742377 24 H 6.374169 6.321987 7.611243 6.534533 6.555771 25 H 4.768861 4.970148 6.390016 5.513543 4.664206 26 H 4.231322 5.929927 7.456105 5.784634 5.929549 27 H 3.897774 4.563958 6.046780 4.161592 4.857027 28 H 7.614262 4.720191 5.427402 5.619749 5.163327 29 H 7.088543 5.617085 6.563773 5.269002 6.559582 30 H 6.990582 6.130534 7.253780 6.899005 6.060278 31 H 3.363042 2.745482 4.122103 3.292468 1.618443 32 H 0.971085 5.551818 6.936872 5.202155 4.750060 33 H 7.171977 2.132421 0.970972 3.203375 2.555308 34 H 4.089172 2.162257 3.403408 1.007339 2.749904 21 22 23 24 25 21 H 0.000000 22 H 2.414357 0.000000 23 H 3.789590 2.556198 0.000000 24 H 4.043006 4.291728 2.525004 0.000000 25 H 3.711918 4.858028 4.248068 2.594154 0.000000 26 H 3.798424 5.243139 4.437594 2.399655 2.517936 27 H 2.281730 4.145985 4.221232 3.159739 3.044840 28 H 3.714133 2.809272 2.653471 3.614975 3.581832 29 H 2.940672 2.457494 2.339951 3.407996 4.915039 30 H 4.777546 4.805302 3.434305 2.413195 2.225512 31 H 3.788348 5.789553 6.808343 6.024136 3.873944 32 H 5.657383 8.035526 8.650972 7.195265 5.385266 33 H 4.812291 5.520787 7.621235 8.200868 6.737803 34 H 2.462232 4.589691 6.250148 6.138590 5.058219 26 27 28 29 30 26 H 0.000000 27 H 1.772276 0.000000 28 H 5.143447 4.811655 0.000000 29 H 4.110051 3.246860 4.269649 0.000000 30 H 3.992186 4.612554 2.635432 5.103165 0.000000 31 H 4.949475 4.158999 5.517798 6.569973 5.701138 32 H 5.138171 4.736410 8.134877 7.873091 7.602618 33 H 8.004141 6.692447 5.902496 7.428276 7.618022 34 H 5.072465 3.474033 5.774977 5.131457 6.679705 31 32 33 34 31 H 0.000000 32 H 3.318158 0.000000 33 H 4.161993 7.056433 0.000000 34 H 2.886787 4.320117 3.997353 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985835 0.790956 0.289498 2 6 0 2.502028 0.933993 0.480647 3 6 0 3.094730 -0.472025 0.741533 4 6 0 2.690220 -1.445844 -0.375875 5 6 0 1.170342 -1.438809 -0.635234 6 6 0 0.352255 -2.282298 0.349646 7 8 0 0.454851 2.046995 -0.073299 8 8 0 3.144951 1.578427 -0.590071 9 8 0 2.605763 -1.048008 1.950457 10 8 0 3.404511 -1.010467 -1.538467 11 8 0 0.667118 -0.106450 -0.771895 12 8 0 -0.951146 -2.549025 -0.203798 13 15 0 -2.193426 -1.566926 0.048816 14 8 0 -2.562668 -0.810302 -1.290107 15 8 0 -1.996590 -0.695721 1.252631 16 8 0 -3.358111 -2.667512 0.155345 17 15 0 -1.141889 2.310506 -0.031215 18 8 0 -1.159862 3.909695 -0.006281 19 8 0 -1.627937 1.893621 1.416089 20 8 0 -1.914187 1.733181 -1.176759 21 1 0 0.525294 0.449350 1.224179 22 1 0 2.662226 1.564115 1.365387 23 1 0 4.189756 -0.389528 0.745647 24 1 0 3.007904 -2.458486 -0.089986 25 1 0 0.996399 -1.883896 -1.624042 26 1 0 0.818883 -3.262909 0.475200 27 1 0 0.259391 -1.814388 1.329437 28 1 0 3.185055 0.935363 -1.322238 29 1 0 2.893666 -0.492108 2.691154 30 1 0 3.080901 -1.507136 -2.306541 31 1 0 -2.278205 0.161632 -1.307459 32 1 0 -4.184926 -2.328997 -0.225169 33 1 0 -1.671468 4.242784 -0.761330 34 1 0 -1.881148 0.919205 1.449707 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3553888 0.2800125 0.1876527 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2356.4053988327 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) SCF Done: E(RB+HF-LYP) = -1822.60832172 A.U. after 8 cycles Convg = 0.3611D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001631608 RMS 0.000305582 Step number 56 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.72D+00 RLast= 2.77D-02 DXMaxT set to 2.04D-01 Eigenvalues --- 0.00126 0.00226 0.00348 0.00593 0.00788 Eigenvalues --- 0.00909 0.01091 0.01150 0.01245 0.01489 Eigenvalues --- 0.01616 0.03091 0.03604 0.03733 0.04094 Eigenvalues --- 0.04644 0.04777 0.04996 0.05138 0.05425 Eigenvalues --- 0.05746 0.05975 0.06170 0.06626 0.06691 Eigenvalues --- 0.07068 0.07298 0.07359 0.07738 0.09243 Eigenvalues --- 0.10015 0.10792 0.11712 0.11881 0.13467 Eigenvalues --- 0.13691 0.14778 0.14821 0.15382 0.15843 Eigenvalues --- 0.16016 0.16070 0.16161 0.16336 0.16434 Eigenvalues --- 0.16698 0.17352 0.17538 0.18058 0.18843 Eigenvalues --- 0.19257 0.20350 0.21681 0.22828 0.23605 Eigenvalues --- 0.25068 0.25823 0.26523 0.27357 0.27649 Eigenvalues --- 0.28133 0.30462 0.33787 0.34164 0.34319 Eigenvalues --- 0.34346 0.34388 0.34408 0.34418 0.35001 Eigenvalues --- 0.37724 0.39041 0.41463 0.41903 0.42496 Eigenvalues --- 0.46531 0.51216 0.51453 0.51641 0.52793 Eigenvalues --- 0.58359 0.64992 0.72831 0.77227 0.77895 Eigenvalues --- 0.81318 0.87974 0.88993 0.89749 0.98855 Eigenvalues --- 1.00170 1.01621 1.02286 1.17670 1.71559 Eigenvalues --- 6.342731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 3.00570 -1.11453 -2.26207 1.97438 -0.33787 DIIS coeff's: -0.19470 0.03601 -0.01523 -0.07483 -0.13430 DIIS coeff's: 0.07988 0.19728 -0.21295 0.00268 -0.19709 DIIS coeff's: 0.25692 -0.04645 0.06848 -0.01166 0.06053 DIIS coeff's: -0.16521 0.08108 0.00805 -0.01303 0.00892 Cosine: 0.921 > 0.500 Length: 0.979 GDIIS step was calculated using 25 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.00446946 RMS(Int)= 0.00007814 Iteration 2 RMS(Cart)= 0.00007800 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90049 0.00010 0.00005 -0.00007 -0.00003 2.90046 R2 2.66659 -0.00033 0.00014 0.00008 0.00022 2.66681 R3 2.69475 -0.00053 -0.00009 0.00007 -0.00002 2.69473 R4 2.07218 -0.00001 -0.00012 0.00006 -0.00006 2.07212 R5 2.92526 0.00013 0.00009 0.00002 0.00011 2.92537 R6 2.65578 0.00002 -0.00004 -0.00006 -0.00010 2.65567 R7 2.07481 0.00001 0.00001 -0.00001 -0.00000 2.07481 R8 2.90339 0.00013 0.00005 -0.00003 0.00002 2.90342 R9 2.69400 -0.00000 0.00004 -0.00006 -0.00002 2.69398 R10 2.07518 0.00001 0.00003 -0.00002 0.00001 2.07519 R11 2.91370 -0.00008 -0.00018 0.00004 -0.00014 2.91356 R12 2.70659 -0.00006 0.00014 -0.00003 0.00011 2.70670 R13 2.07707 0.00001 0.00005 -0.00004 0.00002 2.07708 R14 2.89735 -0.00029 0.00027 -0.00012 0.00015 2.89750 R15 2.70376 -0.00060 -0.00025 -0.00001 -0.00026 2.70349 R16 2.07534 -0.00001 0.00007 -0.00002 0.00005 2.07540 R17 2.72297 -0.00011 0.00002 0.00005 0.00007 2.72305 R18 2.06586 -0.00000 -0.00002 0.00001 -0.00001 2.06585 R19 2.05933 0.00000 0.00010 -0.00005 0.00006 2.05939 R20 3.05925 0.00006 -0.00066 -0.00009 -0.00074 3.05851 R21 1.84305 -0.00002 -0.00001 0.00003 0.00002 1.84307 R22 1.83269 0.00000 -0.00004 0.00001 -0.00003 1.83266 R23 1.83346 -0.00001 0.00002 -0.00001 0.00001 1.83348 R24 3.03040 0.00060 0.00010 0.00016 0.00026 3.03066 R25 2.98884 0.00022 -0.00045 0.00003 -0.00042 2.98842 R26 2.83265 0.00003 -0.00008 0.00005 -0.00003 2.83262 R27 3.03484 0.00007 0.00016 0.00006 0.00022 3.03506 R28 1.91402 -0.00028 0.00039 0.00006 0.00045 1.91447 R29 1.83508 0.00002 -0.00005 0.00001 -0.00004 1.83505 R30 3.02259 0.00000 -0.00005 0.00002 -0.00003 3.02256 R31 2.99074 0.00012 -0.00005 0.00014 0.00009 2.99083 R32 2.82956 -0.00001 0.00019 0.00003 0.00022 2.82978 R33 1.83487 0.00000 -0.00000 -0.00001 -0.00001 1.83486 R34 1.90360 -0.00022 0.00006 0.00004 0.00010 1.90370 A1 1.89735 0.00098 0.00068 -0.00021 0.00047 1.89781 A2 1.95209 0.00004 0.00018 0.00003 0.00021 1.95231 A3 1.91533 -0.00002 -0.00010 -0.00006 -0.00016 1.91517 A4 1.85949 -0.00065 -0.00107 0.00026 -0.00082 1.85867 A5 1.91602 -0.00036 0.00030 -0.00010 0.00019 1.91621 A6 1.92253 -0.00000 0.00000 0.00009 0.00009 1.92262 A7 1.89080 -0.00021 -0.00030 0.00007 -0.00023 1.89057 A8 1.98205 0.00006 0.00013 0.00001 0.00014 1.98219 A9 1.87336 0.00006 -0.00007 0.00009 0.00002 1.87338 A10 1.94952 0.00010 0.00009 -0.00005 0.00004 1.94957 A11 1.90668 0.00002 -0.00021 0.00008 -0.00013 1.90656 A12 1.85877 -0.00003 0.00035 -0.00020 0.00015 1.85893 A13 1.93085 0.00012 0.00016 -0.00004 0.00011 1.93096 A14 1.95904 -0.00015 -0.00013 0.00005 -0.00008 1.95896 A15 1.89041 0.00008 -0.00020 0.00009 -0.00011 1.89030 A16 1.84456 -0.00002 0.00012 -0.00008 0.00005 1.84461 A17 1.88902 -0.00004 0.00005 -0.00002 0.00003 1.88905 A18 1.94894 0.00002 0.00003 -0.00001 0.00002 1.94895 A19 1.95948 -0.00031 -0.00004 0.00002 -0.00002 1.95947 A20 1.84043 0.00018 -0.00000 -0.00006 -0.00006 1.84037 A21 1.89514 0.00001 0.00002 -0.00000 0.00002 1.89516 A22 1.93229 -0.00002 0.00013 -0.00001 0.00012 1.93241 A23 1.91014 0.00018 0.00001 0.00006 0.00007 1.91020 A24 1.92521 -0.00005 -0.00012 -0.00002 -0.00014 1.92507 A25 1.99919 0.00056 0.00018 -0.00001 0.00017 1.99936 A26 1.94660 0.00034 0.00011 -0.00005 0.00006 1.94666 A27 1.88150 -0.00007 0.00019 -0.00006 0.00012 1.88163 A28 1.96708 -0.00096 -0.00016 0.00003 -0.00012 1.96696 A29 1.84512 0.00010 -0.00026 0.00001 -0.00025 1.84487 A30 1.80873 0.00001 -0.00010 0.00008 -0.00001 1.80872 A31 1.91533 -0.00111 -0.00056 0.00010 -0.00046 1.91488 A32 1.91719 0.00042 0.00029 -0.00015 0.00014 1.91733 A33 1.96795 0.00009 -0.00014 -0.00009 -0.00023 1.96772 A34 1.83814 0.00068 0.00014 0.00014 0.00028 1.83842 A35 1.92594 0.00009 0.00014 -0.00000 0.00014 1.92608 A36 1.89469 -0.00011 0.00016 0.00001 0.00017 1.89487 A37 2.10522 -0.00162 -0.00087 0.00006 -0.00082 2.10441 A38 1.86337 0.00001 0.00006 -0.00013 -0.00008 1.86329 A39 1.89047 0.00000 0.00014 -0.00014 -0.00000 1.89047 A40 1.89720 -0.00001 -0.00019 0.00013 -0.00006 1.89714 A41 2.02231 -0.00002 0.00051 -0.00006 0.00046 2.02277 A42 2.12570 -0.00163 0.00068 -0.00015 0.00052 2.12623 A43 1.91822 -0.00001 -0.00071 0.00001 -0.00071 1.91751 A44 1.96138 -0.00003 -0.00025 0.00008 -0.00016 1.96121 A45 1.72395 0.00008 0.00139 0.00008 0.00147 1.72542 A46 2.01804 -0.00025 0.00075 -0.00016 0.00059 2.01863 A47 1.78717 0.00012 -0.00000 -0.00015 -0.00015 1.78702 A48 2.02669 0.00015 -0.00113 0.00016 -0.00097 2.02572 A49 1.99105 -0.00022 -0.00012 0.00019 0.00007 1.99112 A50 1.93114 0.00002 -0.00114 0.00016 -0.00098 1.93015 A51 1.74592 0.00001 -0.00178 -0.00033 -0.00211 1.74381 A52 1.85856 -0.00006 0.00008 0.00011 0.00020 1.85876 A53 2.01095 0.00002 0.00142 0.00008 0.00150 2.01245 A54 1.81899 0.00015 0.00193 0.00049 0.00242 1.82141 A55 1.97320 0.00016 -0.00028 0.00014 -0.00014 1.97306 A56 2.02603 -0.00025 -0.00135 -0.00043 -0.00178 2.02425 A57 1.91429 0.00003 -0.00012 -0.00006 -0.00018 1.91411 A58 1.94177 -0.00012 0.00063 -0.00002 0.00061 1.94238 D1 -3.04620 0.00006 0.00110 -0.00012 0.00097 -3.04522 D2 -0.86954 0.00008 0.00108 -0.00013 0.00095 -0.86859 D3 1.18007 0.00011 0.00154 -0.00031 0.00123 1.18130 D4 -0.99783 -0.00010 0.00031 0.00008 0.00039 -0.99744 D5 1.17882 -0.00008 0.00029 0.00008 0.00037 1.17919 D6 -3.05475 -0.00005 0.00076 -0.00011 0.00065 -3.05410 D7 1.14129 -0.00009 0.00037 0.00017 0.00054 1.14183 D8 -2.96524 -0.00007 0.00036 0.00017 0.00053 -2.96471 D9 -0.91563 -0.00004 0.00082 -0.00001 0.00080 -0.91482 D10 -2.90576 -0.00030 0.00131 0.00040 0.00171 -2.90404 D11 1.27095 -0.00051 0.00134 0.00034 0.00167 1.27262 D12 -0.81049 0.00006 0.00179 0.00014 0.00193 -0.80856 D13 1.02306 0.00019 -0.00067 -0.00000 -0.00067 1.02239 D14 3.09404 0.00099 -0.00041 -0.00008 -0.00049 3.09355 D15 -1.11196 0.00019 -0.00068 -0.00001 -0.00068 -1.11264 D16 0.94473 -0.00002 0.00027 -0.00009 0.00017 0.94490 D17 -1.11093 0.00002 0.00009 -0.00000 0.00009 -1.11083 D18 3.01247 0.00005 0.00029 -0.00009 0.00021 3.01268 D19 -1.25111 -0.00002 0.00025 -0.00012 0.00013 -1.25097 D20 2.97642 0.00003 0.00008 -0.00003 0.00005 2.97648 D21 0.81663 0.00005 0.00028 -0.00012 0.00017 0.81680 D22 2.98025 -0.00006 -0.00010 0.00010 -0.00000 2.98025 D23 0.92460 -0.00001 -0.00028 0.00019 -0.00008 0.92451 D24 -1.23519 0.00001 -0.00008 0.00011 0.00003 -1.23516 D25 -1.30610 0.00009 -0.00248 0.00065 -0.00183 -1.30793 D26 0.83859 -0.00006 -0.00271 0.00072 -0.00199 0.83660 D27 2.91902 0.00000 -0.00269 0.00067 -0.00202 2.91699 D28 -0.89248 0.00022 -0.00024 -0.00002 -0.00026 -0.89274 D29 1.21313 0.00013 -0.00012 -0.00005 -0.00016 1.21297 D30 -3.00682 0.00018 -0.00025 -0.00010 -0.00035 -3.00717 D31 1.23205 0.00009 -0.00024 -0.00003 -0.00027 1.23178 D32 -2.94552 0.00001 -0.00011 -0.00006 -0.00017 -2.94569 D33 -0.88229 0.00005 -0.00024 -0.00011 -0.00035 -0.88264 D34 -2.96107 0.00008 -0.00012 -0.00009 -0.00021 -2.96128 D35 -0.85545 -0.00000 0.00001 -0.00012 -0.00011 -0.85557 D36 1.20778 0.00004 -0.00012 -0.00018 -0.00029 1.20748 D37 -1.10172 0.00003 -0.00377 0.00022 -0.00355 -1.10527 D38 3.07521 -0.00002 -0.00397 0.00030 -0.00367 3.07154 D39 1.02503 0.00003 -0.00411 0.00037 -0.00374 1.02128 D40 -1.40921 0.00042 -0.00056 0.00017 -0.00039 -1.40960 D41 0.85135 -0.00014 -0.00052 0.00016 -0.00036 0.85100 D42 2.82584 0.00000 -0.00047 0.00020 -0.00027 2.82557 D43 2.82227 0.00040 -0.00062 0.00023 -0.00039 2.82189 D44 -1.20035 -0.00016 -0.00057 0.00022 -0.00035 -1.20070 D45 0.77414 -0.00001 -0.00053 0.00026 -0.00026 0.77387 D46 0.69649 0.00035 -0.00055 0.00022 -0.00033 0.69615 D47 2.95705 -0.00020 -0.00051 0.00021 -0.00030 2.95675 D48 -1.35165 -0.00006 -0.00046 0.00025 -0.00021 -1.35186 D49 -2.99080 0.00010 0.00732 -0.00077 0.00655 -2.98426 D50 -0.86747 -0.00018 0.00734 -0.00078 0.00656 -0.86092 D51 1.24943 0.00001 0.00735 -0.00072 0.00663 1.25606 D52 -2.83060 -0.00068 -0.00169 -0.00024 -0.00192 -2.83252 D53 -0.81762 -0.00025 -0.00167 -0.00009 -0.00177 -0.81939 D54 1.29806 -0.00003 -0.00135 -0.00025 -0.00160 1.29646 D55 1.20222 -0.00077 -0.00186 -0.00020 -0.00206 1.20017 D56 -3.06798 -0.00035 -0.00185 -0.00005 -0.00190 -3.06988 D57 -0.95231 -0.00013 -0.00153 -0.00020 -0.00173 -0.95404 D58 -0.76180 -0.00038 -0.00153 -0.00031 -0.00184 -0.76364 D59 1.25118 0.00004 -0.00151 -0.00017 -0.00168 1.24950 D60 -2.91633 0.00026 -0.00120 -0.00032 -0.00151 -2.91785 D61 -0.92641 -0.00016 0.00086 -0.00010 0.00076 -0.92565 D62 1.35089 0.00007 0.00107 -0.00013 0.00094 1.35183 D63 -2.94601 -0.00023 0.00064 -0.00006 0.00059 -2.94542 D64 -1.57037 0.00050 -0.00141 0.00007 -0.00135 -1.57172 D65 2.65014 0.00018 -0.00154 0.00011 -0.00144 2.64871 D66 0.60862 -0.00011 -0.00188 0.00002 -0.00186 0.60676 D67 2.81069 -0.00011 -0.00113 0.00037 -0.00076 2.80993 D68 0.92202 -0.00025 -0.00258 -0.00006 -0.00264 0.91938 D69 -1.35140 0.00011 -0.00194 0.00037 -0.00158 -1.35298 D70 1.91329 -0.00032 0.00196 -0.00012 0.00184 1.91512 D71 -0.36052 0.00005 0.00173 0.00003 0.00176 -0.35875 D72 -2.50808 -0.00016 0.00235 -0.00025 0.00210 -2.50598 D73 -1.84023 0.00016 0.00146 -0.00036 0.00111 -1.83913 D74 0.40285 -0.00009 0.00112 -0.00038 0.00074 0.40359 D75 2.62389 0.00003 0.00015 -0.00039 -0.00024 2.62366 D76 -2.53070 -0.00003 0.00116 -0.00104 0.00011 -2.53059 D77 -0.56289 0.00001 0.00081 -0.00105 -0.00023 -0.56312 D78 1.65260 -0.00012 0.00106 -0.00127 -0.00021 1.65239 D79 2.13607 0.00014 0.02843 0.00652 0.03495 2.17102 D80 -2.22710 0.00012 0.02846 0.00667 0.03513 -2.19197 D81 -0.01180 0.00003 0.02798 0.00657 0.03455 0.02276 D82 -1.55788 0.00005 -0.00079 0.00045 -0.00034 -1.55822 D83 2.88895 -0.00000 0.00041 0.00059 0.00100 2.88994 D84 0.70692 -0.00017 0.00016 0.00031 0.00047 0.70739 Item Value Threshold Converged? Maximum Force 0.001632 0.002500 YES RMS Force 0.000306 0.001667 YES Maximum Displacement 0.032909 0.010000 NO RMS Displacement 0.004461 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534860 0.000000 3 C 2.499206 1.548037 0.000000 4 C 2.889808 2.536429 1.536423 0.000000 5 C 2.421177 2.941142 2.555993 1.541792 0.000000 6 C 3.139208 3.871608 3.309735 2.587063 1.533290 7 O 1.411217 2.395593 3.738983 4.157720 3.602209 8 O 2.460853 1.405322 2.445454 3.065869 3.606471 9 O 2.960172 2.469675 1.425593 2.361660 2.982938 10 O 3.526566 2.944891 2.363113 1.432326 2.447704 11 O 1.425991 2.453376 2.883744 2.458284 1.430626 12 O 3.891192 4.951523 4.644779 3.808829 2.432696 13 P 3.964557 5.336730 5.443973 4.904113 3.435936 14 O 4.199940 5.640934 6.020330 5.370710 3.843112 15 O 3.468299 4.845516 5.120135 5.017577 3.761580 16 O 5.553474 6.885779 6.841432 6.194830 4.759972 17 P 2.633359 3.928208 5.126241 5.376279 4.445279 18 O 3.794679 4.740949 6.150448 6.603673 5.865755 19 O 3.050216 4.339874 5.321963 5.742631 4.808239 20 O 3.384788 4.786162 5.800642 5.653880 4.458657 21 H 1.096517 2.166690 2.771883 3.292588 2.728089 22 H 2.136724 1.097943 2.173000 3.477510 3.904764 23 H 3.444652 2.161073 1.098143 2.149973 3.482020 24 H 3.846086 3.477302 2.155257 1.099145 2.171092 25 H 3.288930 3.825996 3.462995 2.149199 1.098253 26 H 4.062944 4.523718 3.612880 2.744746 2.164408 27 H 2.899049 3.648076 3.191168 2.991427 2.197847 28 H 2.731273 1.927841 2.498790 2.609272 3.189260 29 H 3.326862 2.661113 1.960043 3.218249 3.864943 30 H 4.047061 3.747398 3.218639 1.970771 2.536819 31 H 3.685860 5.160267 5.784134 5.304856 3.861663 32 H 6.058957 7.472444 7.573939 6.934251 5.445334 33 H 4.490018 5.482428 6.882279 7.191138 6.362951 34 H 3.094121 4.487515 5.212320 5.458485 4.381557 6 7 8 9 10 6 C 0.000000 7 O 4.351436 0.000000 8 O 4.857322 2.779319 0.000000 9 O 3.027608 4.278193 3.693631 0.000000 10 O 3.807911 4.493502 2.769322 3.579449 0.000000 11 O 2.467910 2.273252 3.002415 3.471542 2.983257 12 O 1.440975 4.805787 5.827059 4.420798 4.808493 13 P 2.661884 4.480205 6.228741 5.186853 5.846274 14 O 3.654604 4.327026 6.226730 6.103722 5.977646 15 O 2.975059 3.910164 5.915968 4.665386 6.088016 16 O 3.736504 6.065798 7.802396 6.434627 7.167898 17 P 4.843787 1.618492 4.384846 5.406823 5.827990 18 O 6.382523 2.463559 4.927681 6.523281 6.881393 19 O 4.740489 2.565023 5.185755 5.179114 6.516191 20 O 4.856869 2.633201 5.098645 6.159860 5.998314 21 H 2.874914 2.059555 3.380542 2.663882 4.249171 22 H 4.601037 2.679843 2.014277 2.677249 3.951173 23 H 4.297489 4.534282 2.597841 2.096241 2.493914 24 H 2.697688 5.178501 4.070125 2.513117 2.086143 25 H 2.113922 4.259413 4.204039 4.008200 2.563175 26 H 1.093201 5.351377 5.477181 3.207916 3.977249 27 H 1.089780 4.114488 4.850568 2.544289 4.331231 28 H 4.602192 3.202590 0.975309 3.869714 1.969313 29 H 3.893376 4.479460 3.888945 0.969801 4.291504 30 H 3.884728 4.945877 3.528309 4.308071 0.970233 31 H 3.954886 3.538354 5.650090 5.992317 5.808125 32 H 4.574360 6.375981 8.313424 7.243196 7.815989 33 H 6.924295 3.144239 5.527230 7.329859 7.363820 34 H 4.052894 3.008590 5.463375 4.921097 6.369173 11 12 13 14 15 11 O 0.000000 12 O 2.982843 0.000000 13 P 3.314786 1.603755 0.000000 14 O 3.345960 2.607010 1.581402 0.000000 15 O 3.397598 2.578503 1.498958 2.607791 0.000000 16 O 4.860298 2.438223 1.606085 2.483978 2.634774 17 P 3.107703 4.862800 4.015005 3.648272 3.377804 18 O 4.475950 6.461482 5.570669 5.084230 4.846707 19 O 3.746770 4.772290 3.758582 3.932544 2.617063 20 O 3.197241 4.492294 3.527976 2.622410 3.435633 21 H 2.076892 3.633915 3.581827 4.174717 2.768510 22 H 3.367462 5.694497 5.924369 6.322099 5.177384 23 H 3.845961 5.656182 6.527695 7.065139 6.212885 24 H 3.387555 3.962612 5.279909 5.933501 5.472552 25 H 1.998364 2.500555 3.617743 3.735145 4.319426 26 H 3.397257 2.025991 3.483401 4.535223 3.888687 27 H 2.738762 2.087232 2.778385 3.979621 2.519340 28 H 2.781552 5.522728 6.089767 6.009119 6.012655 29 H 4.136377 5.235064 5.832689 6.762409 5.100798 30 H 3.180669 4.663358 5.775048 5.774986 6.251079 31 H 3.005338 3.212578 2.198792 1.013092 2.715237 32 H 5.364056 3.242414 2.149283 2.463172 3.103436 33 H 4.948300 6.849522 5.880787 5.150536 5.334075 34 H 3.530993 3.948532 2.865550 3.305825 1.627260 16 17 18 19 20 16 O 0.000000 17 P 5.448414 0.000000 18 O 6.933302 1.599468 0.000000 19 O 5.032974 1.582680 2.513717 0.000000 20 O 4.814585 1.497455 2.583807 2.612220 0.000000 21 H 5.091934 2.794723 4.038325 2.596505 3.655531 22 H 7.456467 4.120152 4.687232 4.301160 5.239426 23 H 7.906560 6.025842 6.901506 6.282710 6.744157 24 H 6.376298 6.321031 7.608871 6.531582 6.557073 25 H 4.771729 4.969215 6.387743 5.511267 4.665518 26 H 4.232291 5.929159 7.454980 5.782343 5.929134 27 H 3.898288 4.564164 6.046786 4.159975 4.857744 28 H 7.616130 4.721731 5.426265 5.619545 5.168420 29 H 7.089239 5.618509 6.564242 5.268509 6.562231 30 H 6.990717 6.125050 7.246042 6.892649 6.057628 31 H 3.363047 2.740513 4.117203 3.287187 1.613376 32 H 0.971065 5.546194 6.931611 5.195007 4.743411 33 H 7.159244 2.132274 0.970964 3.193015 2.555100 34 H 4.083608 2.162759 3.405707 1.007393 2.748729 21 22 23 24 25 21 H 0.000000 22 H 2.413918 0.000000 23 H 3.789386 2.556046 0.000000 24 H 4.043524 4.291779 2.524944 0.000000 25 H 3.712542 4.858132 4.248137 2.594350 0.000000 26 H 3.800743 5.245199 4.439384 2.400845 2.517234 27 H 2.283853 4.146643 4.220507 3.158594 3.044816 28 H 3.714732 2.809130 2.652122 3.614234 3.582406 29 H 2.943090 2.459141 2.338666 3.407241 4.915807 30 H 4.774716 4.803004 3.435177 2.415576 2.222787 31 H 3.785849 5.787217 6.807512 6.024937 3.876075 32 H 5.654883 8.032954 8.650447 7.197052 5.387933 33 H 4.814162 5.532395 7.635431 8.211905 6.747983 34 H 2.459909 4.588328 6.247568 6.135707 5.056113 26 27 28 29 30 26 H 0.000000 27 H 1.772406 0.000000 28 H 5.144441 4.812253 0.000000 29 H 4.112895 3.247807 4.269527 0.000000 30 H 3.992328 4.610682 2.631754 5.102934 0.000000 31 H 4.949634 4.159456 5.519317 6.570027 5.698266 32 H 5.138888 4.736380 8.135992 7.872803 7.602121 33 H 8.007647 6.693842 5.925214 7.436315 7.630153 34 H 5.069902 3.472331 5.775054 5.131130 6.673844 31 32 33 34 31 H 0.000000 32 H 3.317180 0.000000 33 H 4.155264 7.039617 0.000000 34 H 2.882540 4.313309 3.987481 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985543 0.791446 0.289136 2 6 0 2.501509 0.935498 0.481203 3 6 0 3.094741 -0.470359 0.742082 4 6 0 2.691668 -1.444144 -0.375894 5 6 0 1.172017 -1.438153 -0.636181 6 6 0 0.353735 -2.282970 0.347525 7 8 0 0.453432 2.046757 -0.074986 8 8 0 3.144754 1.580572 -0.588866 9 8 0 2.605154 -1.046853 1.950501 10 8 0 3.406534 -1.007865 -1.537869 11 8 0 0.667775 -0.106270 -0.772268 12 8 0 -0.949850 -2.547705 -0.206544 13 15 0 -2.192478 -1.566558 0.048903 14 8 0 -2.562597 -0.808658 -1.288794 15 8 0 -1.994683 -0.697326 1.253971 16 8 0 -3.358099 -2.666303 0.155671 17 15 0 -1.143226 2.308090 -0.031353 18 8 0 -1.159942 3.907293 -0.007482 19 8 0 -1.627921 1.888853 1.415779 20 8 0 -1.917807 1.730720 -1.175486 21 1 0 0.524791 0.449837 1.223674 22 1 0 2.660767 1.565297 1.366341 23 1 0 4.189719 -0.387187 0.747079 24 1 0 3.010007 -2.456638 -0.090175 25 1 0 0.998899 -1.882796 -1.625364 26 1 0 0.819855 -3.264022 0.471450 27 1 0 0.261276 -1.816362 1.328008 28 1 0 3.187258 0.937098 -1.320551 29 1 0 2.894997 -0.492782 2.691791 30 1 0 3.079634 -1.500298 -2.307284 31 1 0 -2.277534 0.163355 -1.305665 32 1 0 -4.184618 -2.325830 -0.223687 33 1 0 -1.698392 4.239547 -0.743994 34 1 0 -1.880376 0.914168 1.448891 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3557746 0.2799667 0.1877258 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2356.7417076990 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.60832872 A.U. after 9 cycles Convg = 0.5667D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000270694 RMS 0.000057390 Step number 57 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 6.27D-02 DXMaxT set to 2.04D-01 Eigenvalues --- 0.00098 0.00194 0.00333 0.00590 0.00742 Eigenvalues --- 0.00911 0.01087 0.01130 0.01227 0.01443 Eigenvalues --- 0.01582 0.03079 0.03618 0.03723 0.04097 Eigenvalues --- 0.04638 0.04775 0.04994 0.05140 0.05424 Eigenvalues --- 0.05745 0.05975 0.06163 0.06630 0.06689 Eigenvalues --- 0.07060 0.07300 0.07363 0.07708 0.09263 Eigenvalues --- 0.10050 0.10814 0.11717 0.11881 0.13458 Eigenvalues --- 0.13739 0.14784 0.14840 0.15376 0.15810 Eigenvalues --- 0.16015 0.16060 0.16174 0.16383 0.16438 Eigenvalues --- 0.16693 0.17368 0.17464 0.18071 0.18822 Eigenvalues --- 0.19267 0.20372 0.21659 0.22815 0.23553 Eigenvalues --- 0.24966 0.25801 0.26520 0.27358 0.27679 Eigenvalues --- 0.27923 0.30424 0.33466 0.34203 0.34304 Eigenvalues --- 0.34341 0.34390 0.34413 0.34418 0.34872 Eigenvalues --- 0.36840 0.38457 0.41435 0.41764 0.42494 Eigenvalues --- 0.44314 0.50901 0.51437 0.51631 0.52128 Eigenvalues --- 0.58400 0.64991 0.69044 0.77149 0.77822 Eigenvalues --- 0.81137 0.86956 0.89017 0.89995 0.98896 Eigenvalues --- 1.00168 1.01575 1.02254 1.14707 1.70728 Eigenvalues --- 7.128821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 3.15664 -2.92384 -1.66049 2.09474 1.10340 DIIS coeff's: -0.89347 -0.03416 0.22030 0.07770 -0.32006 DIIS coeff's: 0.09149 -0.04384 0.32448 -0.30447 0.05127 DIIS coeff's: 0.08354 -0.06380 0.04364 0.01353 0.03546 DIIS coeff's: 0.05709 -0.14729 0.03759 -0.01794 0.00797 DIIS coeff's: 0.01049 Cosine: 0.720 > 0.500 Length: 3.847 GDIIS step was calculated using 26 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.01557454 RMS(Int)= 0.00029936 Iteration 2 RMS(Cart)= 0.00038698 RMS(Int)= 0.00000522 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000522 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90046 0.00001 -0.00019 0.00012 -0.00006 2.90040 R2 2.66681 -0.00002 0.00006 0.00001 0.00007 2.66688 R3 2.69473 0.00004 0.00066 -0.00040 0.00026 2.69499 R4 2.07212 -0.00000 -0.00002 -0.00005 -0.00006 2.07205 R5 2.92537 -0.00004 -0.00005 -0.00001 -0.00005 2.92531 R6 2.65567 0.00004 -0.00002 0.00004 0.00002 2.65569 R7 2.07481 0.00001 -0.00001 0.00003 0.00002 2.07483 R8 2.90342 -0.00004 -0.00009 0.00006 -0.00003 2.90339 R9 2.69398 0.00001 0.00001 0.00003 0.00004 2.69402 R10 2.07519 0.00000 -0.00003 0.00001 -0.00001 2.07518 R11 2.91356 0.00002 -0.00001 0.00009 0.00009 2.91365 R12 2.70670 -0.00006 -0.00028 0.00007 -0.00021 2.70650 R13 2.07708 0.00000 0.00000 -0.00001 -0.00001 2.07707 R14 2.89750 -0.00004 0.00046 -0.00018 0.00028 2.89778 R15 2.70349 -0.00001 -0.00001 0.00013 0.00012 2.70361 R16 2.07540 -0.00001 -0.00004 -0.00001 -0.00005 2.07535 R17 2.72305 0.00005 0.00043 -0.00009 0.00034 2.72339 R18 2.06585 -0.00000 -0.00019 0.00004 -0.00015 2.06570 R19 2.05939 -0.00001 -0.00005 0.00012 0.00007 2.05945 R20 3.05851 0.00003 -0.00109 -0.00007 -0.00116 3.05734 R21 1.84307 -0.00002 -0.00006 0.00000 -0.00006 1.84301 R22 1.83266 0.00001 -0.00002 0.00002 -0.00000 1.83266 R23 1.83348 -0.00000 0.00002 -0.00002 -0.00000 1.83347 R24 3.03066 0.00027 0.00083 -0.00003 0.00080 3.03145 R25 2.98842 0.00016 0.00008 0.00014 0.00023 2.98864 R26 2.83262 0.00005 -0.00030 0.00000 -0.00029 2.83233 R27 3.03506 0.00002 0.00013 -0.00004 0.00009 3.03515 R28 1.91447 -0.00020 0.00005 -0.00003 0.00002 1.91449 R29 1.83505 0.00005 -0.00001 0.00003 0.00002 1.83507 R30 3.02256 0.00000 -0.00006 0.00005 -0.00001 3.02254 R31 2.99083 0.00009 -0.00015 0.00033 0.00018 2.99101 R32 2.82978 -0.00011 0.00021 -0.00001 0.00020 2.82998 R33 1.83486 0.00003 -0.00012 0.00011 -0.00001 1.83485 R34 1.90370 -0.00008 0.00020 -0.00002 0.00017 1.90387 A1 1.89781 -0.00005 0.00010 0.00004 0.00014 1.89795 A2 1.95231 0.00000 0.00006 -0.00001 0.00006 1.95237 A3 1.91517 0.00005 0.00015 0.00013 0.00028 1.91545 A4 1.85867 0.00008 -0.00022 -0.00015 -0.00036 1.85831 A5 1.91621 -0.00004 -0.00033 0.00037 0.00004 1.91626 A6 1.92262 -0.00004 0.00021 -0.00037 -0.00017 1.92245 A7 1.89057 0.00001 0.00004 -0.00001 0.00004 1.89061 A8 1.98219 -0.00003 0.00014 -0.00018 -0.00004 1.98214 A9 1.87338 0.00001 -0.00002 0.00003 0.00000 1.87338 A10 1.94957 0.00003 -0.00007 0.00004 -0.00004 1.94953 A11 1.90656 -0.00004 0.00013 -0.00011 0.00002 1.90657 A12 1.85893 0.00001 -0.00021 0.00024 0.00003 1.85896 A13 1.93096 0.00003 -0.00002 -0.00006 -0.00008 1.93088 A14 1.95896 -0.00003 -0.00005 -0.00005 -0.00009 1.95887 A15 1.89030 0.00001 -0.00011 0.00000 -0.00011 1.89019 A16 1.84461 -0.00001 -0.00021 0.00028 0.00007 1.84468 A17 1.88905 -0.00000 0.00020 -0.00007 0.00013 1.88918 A18 1.94895 0.00000 0.00019 -0.00011 0.00009 1.94904 A19 1.95947 -0.00003 -0.00012 -0.00002 -0.00014 1.95933 A20 1.84037 0.00005 0.00014 0.00008 0.00022 1.84059 A21 1.89516 -0.00003 -0.00008 0.00003 -0.00005 1.89511 A22 1.93241 -0.00002 -0.00001 -0.00002 -0.00003 1.93238 A23 1.91020 0.00003 -0.00015 0.00004 -0.00011 1.91009 A24 1.92507 0.00000 0.00024 -0.00011 0.00012 1.92520 A25 1.99936 -0.00004 -0.00001 0.00007 0.00006 1.99941 A26 1.94666 0.00005 -0.00034 -0.00027 -0.00061 1.94605 A27 1.88163 -0.00001 -0.00001 -0.00001 -0.00003 1.88160 A28 1.96696 -0.00004 0.00035 0.00002 0.00036 1.96732 A29 1.84487 0.00007 -0.00037 0.00031 -0.00006 1.84481 A30 1.80872 -0.00001 0.00042 -0.00010 0.00032 1.80904 A31 1.91488 -0.00005 0.00116 0.00023 0.00139 1.91627 A32 1.91733 0.00005 0.00050 -0.00031 0.00019 1.91752 A33 1.96772 -0.00001 0.00014 0.00014 0.00028 1.96800 A34 1.83842 0.00001 -0.00125 0.00010 -0.00115 1.83728 A35 1.92608 0.00001 -0.00070 0.00002 -0.00068 1.92540 A36 1.89487 -0.00001 0.00005 -0.00020 -0.00015 1.89471 A37 2.10441 0.00006 -0.00053 -0.00004 -0.00057 2.10384 A38 1.86329 0.00002 0.00018 0.00003 0.00021 1.86350 A39 1.89047 0.00001 -0.00012 0.00024 0.00012 1.89058 A40 1.89714 -0.00000 0.00001 0.00009 0.00010 1.89724 A41 2.02277 -0.00008 -0.00039 -0.00001 -0.00040 2.02237 A42 2.12623 -0.00017 0.00060 -0.00039 0.00021 2.12643 A43 1.91751 0.00013 0.00289 -0.00020 0.00269 1.92020 A44 1.96121 0.00001 -0.00140 0.00030 -0.00109 1.96012 A45 1.72542 -0.00027 -0.00339 0.00001 -0.00337 1.72206 A46 2.01863 -0.00010 -0.00070 -0.00008 -0.00075 2.01787 A47 1.78702 0.00004 -0.00003 -0.00013 -0.00015 1.78687 A48 2.02572 0.00018 0.00249 0.00007 0.00256 2.02828 A49 1.99112 -0.00005 0.00035 -0.00042 -0.00007 1.99105 A50 1.93015 0.00009 -0.00021 0.00030 0.00009 1.93024 A51 1.74381 -0.00005 -0.00313 -0.00059 -0.00371 1.74010 A52 1.85876 0.00002 -0.00024 -0.00023 -0.00046 1.85829 A53 2.01245 0.00002 0.00242 0.00040 0.00281 2.01526 A54 1.82141 0.00002 0.00427 0.00036 0.00464 1.82605 A55 1.97306 0.00001 -0.00067 0.00014 -0.00053 1.97253 A56 2.02425 -0.00003 -0.00251 -0.00015 -0.00266 2.02159 A57 1.91411 0.00004 -0.00051 0.00010 -0.00041 1.91370 A58 1.94238 -0.00007 0.00004 -0.00026 -0.00022 1.94216 D1 -3.04522 -0.00009 0.00046 0.00017 0.00063 -3.04460 D2 -0.86859 -0.00006 0.00048 0.00009 0.00057 -0.86802 D3 1.18130 -0.00006 0.00029 0.00029 0.00059 1.18189 D4 -0.99744 -0.00002 0.00029 0.00001 0.00030 -0.99714 D5 1.17919 0.00001 0.00032 -0.00007 0.00025 1.17944 D6 -3.05410 0.00001 0.00013 0.00013 0.00026 -3.05384 D7 1.14183 -0.00004 0.00070 -0.00038 0.00032 1.14216 D8 -2.96471 -0.00001 0.00073 -0.00046 0.00027 -2.96445 D9 -0.91482 -0.00001 0.00054 -0.00026 0.00028 -0.91454 D10 -2.90404 -0.00004 -0.00082 0.00024 -0.00058 -2.90462 D11 1.27262 -0.00006 -0.00082 0.00031 -0.00052 1.27210 D12 -0.80856 -0.00004 -0.00077 0.00064 -0.00013 -0.80869 D13 1.02239 0.00003 0.00030 0.00033 0.00063 1.02302 D14 3.09355 0.00001 0.00032 0.00028 0.00060 3.09415 D15 -1.11264 -0.00000 -0.00008 0.00043 0.00035 -1.11229 D16 0.94490 -0.00002 -0.00017 -0.00012 -0.00029 0.94461 D17 -1.11083 -0.00001 0.00014 -0.00041 -0.00027 -1.11110 D18 3.01268 0.00000 0.00000 -0.00024 -0.00024 3.01244 D19 -1.25097 -0.00001 -0.00032 0.00009 -0.00023 -1.25120 D20 2.97648 0.00000 -0.00001 -0.00020 -0.00021 2.97627 D21 0.81680 0.00001 -0.00015 -0.00003 -0.00018 0.81662 D22 2.98025 -0.00002 -0.00010 -0.00016 -0.00026 2.97999 D23 0.92451 -0.00000 0.00021 -0.00044 -0.00023 0.92428 D24 -1.23516 0.00000 0.00007 -0.00028 -0.00021 -1.23537 D25 -1.30793 0.00001 0.00098 0.00015 0.00113 -1.30680 D26 0.83660 0.00003 0.00108 0.00003 0.00111 0.83771 D27 2.91699 0.00001 0.00107 0.00006 0.00113 2.91812 D28 -0.89274 0.00004 -0.00056 -0.00017 -0.00072 -0.89347 D29 1.21297 0.00003 -0.00055 -0.00015 -0.00070 1.21227 D30 -3.00717 0.00004 -0.00024 -0.00022 -0.00046 -3.00763 D31 1.23178 0.00001 -0.00076 -0.00008 -0.00084 1.23094 D32 -2.94569 0.00000 -0.00075 -0.00007 -0.00081 -2.94651 D33 -0.88264 0.00001 -0.00044 -0.00014 -0.00058 -0.88322 D34 -2.96128 0.00001 -0.00054 -0.00009 -0.00063 -2.96191 D35 -0.85557 -0.00000 -0.00053 -0.00008 -0.00060 -0.85617 D36 1.20748 0.00001 -0.00022 -0.00015 -0.00037 1.20712 D37 -1.10527 0.00003 -0.00209 0.00115 -0.00094 -1.10621 D38 3.07154 0.00002 -0.00190 0.00106 -0.00083 3.07071 D39 1.02128 0.00003 -0.00212 0.00104 -0.00108 1.02021 D40 -1.40960 0.00008 0.00102 0.00053 0.00155 -1.40805 D41 0.85100 0.00002 0.00119 0.00036 0.00155 0.85255 D42 2.82557 0.00003 0.00151 0.00010 0.00161 2.82718 D43 2.82189 0.00005 0.00093 0.00045 0.00138 2.82327 D44 -1.20070 -0.00000 0.00110 0.00029 0.00139 -1.19931 D45 0.77387 0.00001 0.00141 0.00002 0.00144 0.77531 D46 0.69615 0.00004 0.00074 0.00058 0.00132 0.69748 D47 2.95675 -0.00001 0.00091 0.00041 0.00133 2.95808 D48 -1.35186 -0.00000 0.00122 0.00015 0.00138 -1.35048 D49 -2.98426 -0.00004 0.00104 -0.00131 -0.00027 -2.98453 D50 -0.86092 -0.00006 0.00098 -0.00130 -0.00032 -0.86124 D51 1.25606 -0.00003 0.00094 -0.00134 -0.00040 1.25566 D52 -2.83252 -0.00001 0.00748 0.00047 0.00795 -2.82457 D53 -0.81939 -0.00000 0.00691 0.00056 0.00747 -0.81191 D54 1.29646 0.00001 0.00743 0.00017 0.00760 1.30406 D55 1.20017 -0.00000 0.00766 0.00079 0.00844 1.20860 D56 -3.06988 0.00001 0.00709 0.00087 0.00796 -3.06192 D57 -0.95404 0.00002 0.00761 0.00049 0.00809 -0.94595 D58 -0.76364 -0.00001 0.00720 0.00071 0.00791 -0.75573 D59 1.24950 -0.00000 0.00664 0.00079 0.00743 1.25693 D60 -2.91785 0.00002 0.00715 0.00041 0.00756 -2.91028 D61 -0.92565 -0.00005 -0.00093 -0.00049 -0.00142 -0.92707 D62 1.35183 -0.00010 -0.00094 -0.00062 -0.00156 1.35027 D63 -2.94542 -0.00005 -0.00099 -0.00030 -0.00128 -2.94670 D64 -1.57172 0.00008 0.01706 -0.00031 0.01675 -1.55497 D65 2.64871 0.00005 0.01658 -0.00013 0.01645 2.66516 D66 0.60676 0.00004 0.01757 0.00004 0.01761 0.62436 D67 2.80993 -0.00004 -0.00327 0.00024 -0.00303 2.80690 D68 0.91938 -0.00005 -0.00666 0.00013 -0.00654 0.91284 D69 -1.35298 -0.00005 -0.00495 0.00021 -0.00474 -1.35772 D70 1.91512 0.00004 -0.02573 -0.00025 -0.02598 1.88914 D71 -0.35875 0.00006 -0.02613 -0.00022 -0.02633 -0.38508 D72 -2.50598 0.00001 -0.02639 -0.00044 -0.02685 -2.53283 D73 -1.83913 -0.00009 -0.01850 -0.00046 -0.01898 -1.85811 D74 0.40359 -0.00005 -0.01843 -0.00029 -0.01872 0.38488 D75 2.62366 0.00015 -0.01570 -0.00035 -0.01603 2.60762 D76 -2.53059 -0.00008 0.02600 -0.00065 0.02532 -2.50527 D77 -0.56312 -0.00002 0.02796 -0.00089 0.02710 -0.53602 D78 1.65239 0.00000 0.02870 -0.00105 0.02766 1.68006 D79 2.17102 0.00007 0.05707 0.00580 0.06288 2.23390 D80 -2.19197 0.00009 0.05697 0.00546 0.06243 -2.12954 D81 0.02276 0.00007 0.05648 0.00563 0.06210 0.08485 D82 -1.55822 -0.00006 -0.01044 -0.00018 -0.01062 -1.56884 D83 2.88994 -0.00002 -0.00853 0.00040 -0.00813 2.88182 D84 0.70739 -0.00003 -0.00934 0.00004 -0.00930 0.69809 Item Value Threshold Converged? Maximum Force 0.000271 0.002500 YES RMS Force 0.000057 0.001667 YES Maximum Displacement 0.099937 0.010000 NO RMS Displacement 0.015615 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534825 0.000000 3 C 2.499187 1.548008 0.000000 4 C 2.889536 2.536322 1.536407 0.000000 5 C 2.421044 2.941270 2.555899 1.541838 0.000000 6 C 3.138568 3.870815 3.308861 2.587273 1.533438 7 O 1.411252 2.395710 3.739030 4.157277 3.602013 8 O 2.460797 1.405332 2.445404 3.065852 3.607137 9 O 2.960236 2.469589 1.425612 2.361727 2.982379 10 O 3.525544 2.944508 2.363214 1.432216 2.447627 11 O 1.426129 2.453508 2.883702 2.457861 1.430690 12 O 3.898333 4.956455 4.646517 3.808785 2.434155 13 P 3.967390 5.339377 5.446586 4.899968 3.428413 14 O 4.187245 5.624328 6.002695 5.345687 3.818304 15 O 3.480767 4.861481 5.137351 5.027233 3.764489 16 O 5.558131 6.891411 6.848708 6.192503 4.753039 17 P 2.632420 3.927551 5.125370 5.374617 4.443544 18 O 3.790304 4.735710 6.145446 6.599314 5.862632 19 O 3.045405 4.337312 5.317356 5.735268 4.798720 20 O 3.388855 4.789525 5.804817 5.657884 4.463439 21 H 1.096483 2.166839 2.772254 3.292610 2.727559 22 H 2.136705 1.097953 2.172994 3.477424 3.904661 23 H 3.444556 2.160964 1.098137 2.150053 3.482076 24 H 3.846049 3.477213 2.155203 1.099140 2.171048 25 H 3.289186 3.826711 3.463108 2.149202 1.098228 26 H 4.059581 4.518678 3.606599 2.742273 2.164620 27 H 2.895921 3.647675 3.194093 2.995327 2.198201 28 H 2.730829 1.927968 2.499347 2.609743 3.190164 29 H 3.327674 2.661519 1.960137 3.218317 3.864713 30 H 4.046201 3.747215 3.218758 1.970738 2.536921 31 H 3.677444 5.149308 5.773665 5.290613 3.848619 32 H 6.060868 7.473678 7.575300 6.920039 5.426440 33 H 4.505333 5.504324 6.901767 7.213365 6.380800 34 H 3.097595 4.493942 5.217250 5.457804 4.376235 6 7 8 9 10 6 C 0.000000 7 O 4.350926 0.000000 8 O 4.857263 2.779148 0.000000 9 O 3.025823 4.278461 3.693547 0.000000 10 O 3.808206 4.492036 2.769012 3.579616 0.000000 11 O 2.468386 2.273081 3.002618 3.471585 2.981853 12 O 1.441155 4.814438 5.832335 4.421462 4.808407 13 P 2.662564 4.481767 6.226732 5.195653 5.836622 14 O 3.645482 4.315913 6.203001 6.095387 5.943936 15 O 2.979763 3.918110 5.927547 4.687717 6.093339 16 O 3.742047 6.067165 7.800534 6.452066 7.156718 17 P 4.842050 1.617876 4.384030 5.406285 5.825205 18 O 6.379235 2.459236 4.922699 6.518363 6.876276 19 O 4.729061 2.564160 5.184106 5.174217 6.508838 20 O 4.862887 2.635097 5.100708 6.164877 6.000091 21 H 2.873506 2.059589 3.380593 2.664395 4.248527 22 H 4.599654 2.680264 2.014315 2.677058 3.951008 23 H 4.296772 4.534228 2.597603 2.096314 2.494482 24 H 2.698232 5.178285 4.069953 2.513401 2.086131 25 H 2.113989 4.259693 4.205689 4.007490 2.563640 26 H 1.093122 5.348955 5.474034 3.198652 3.976849 27 H 1.089816 4.110052 4.850410 2.548079 4.333891 28 H 4.602717 3.201504 0.975279 3.870190 1.969390 29 H 3.891687 4.480666 3.889145 0.969801 4.291703 30 H 3.885546 4.944480 3.528346 4.308180 0.970232 31 H 3.952583 3.529439 5.633883 5.988185 5.787338 32 H 4.573588 6.375589 8.302508 7.260166 7.788019 33 H 6.930574 3.163582 5.560648 7.339425 7.394190 34 H 4.046205 3.012814 5.468168 4.927747 6.366907 11 12 13 14 15 11 O 0.000000 12 O 2.989619 0.000000 13 P 3.308519 1.604176 0.000000 14 O 3.321765 2.609910 1.581522 0.000000 15 O 3.399947 2.577792 1.498803 2.607146 0.000000 16 O 4.853254 2.435061 1.606132 2.483962 2.636782 17 P 3.106171 4.871530 4.016875 3.647963 3.377789 18 O 4.473157 6.470150 5.573762 5.086772 4.847626 19 O 3.738948 4.770206 3.760122 3.938745 2.615020 20 O 3.201673 4.508350 3.527978 2.622403 3.428985 21 H 2.076867 3.640626 3.591509 4.172363 2.787784 22 H 3.367600 5.699585 5.931075 6.311327 5.197378 23 H 3.845846 5.657186 6.529643 7.045293 6.230573 24 H 3.387323 3.960030 5.276994 5.910780 5.483257 25 H 1.998647 2.499192 3.601775 3.701376 4.314578 26 H 3.397415 2.025226 3.486443 4.529329 3.893804 27 H 2.736395 2.086938 2.783504 3.974138 2.527925 28 H 2.781235 5.527062 6.083649 5.979402 6.020494 29 H 4.137018 5.236817 5.844867 6.758044 5.126986 30 H 3.179350 4.662441 5.761314 5.737144 6.251887 31 H 2.990320 3.223278 2.198864 1.013104 2.710987 32 H 5.347008 3.233226 2.149390 2.455078 3.116354 33 H 4.968191 6.862275 5.874061 5.149971 5.315730 34 H 3.526823 3.946370 2.866606 3.310334 1.625123 16 17 18 19 20 16 O 0.000000 17 P 5.448997 0.000000 18 O 6.935689 1.599461 0.000000 19 O 5.038299 1.582775 2.518304 0.000000 20 O 4.807995 1.497560 2.583439 2.610217 0.000000 21 H 5.106178 2.793789 4.033670 2.590489 3.659982 22 H 7.468156 4.120061 4.681470 4.301113 5.242569 23 H 7.913163 6.024970 6.896137 6.279078 6.747840 24 H 6.376479 6.319657 7.604745 6.523987 6.561677 25 H 4.752178 4.967628 6.385952 5.501220 4.670062 26 H 4.242515 5.926645 7.450261 5.769279 5.936311 27 H 3.912693 4.556827 6.037372 4.143381 4.857331 28 H 7.608543 4.719742 5.421036 5.615611 5.169664 29 H 7.111476 5.619208 6.559835 5.266503 6.567830 30 H 6.972952 6.122128 7.241660 6.884310 6.059260 31 H 3.359556 2.739187 4.117940 3.289786 1.613259 32 H 0.971075 5.550079 6.939388 5.215457 4.731988 33 H 7.143346 2.131982 0.970958 3.174061 2.555748 34 H 4.088038 2.162764 3.408503 1.007485 2.742956 21 22 23 24 25 21 H 0.000000 22 H 2.414028 0.000000 23 H 3.789738 2.556031 0.000000 24 H 4.043924 4.291724 2.524845 0.000000 25 H 3.712045 4.858599 4.248503 2.593705 0.000000 26 H 3.795809 5.238577 4.433171 2.398240 2.520461 27 H 2.279576 4.145600 4.224142 3.164955 3.044437 28 H 3.714575 2.809320 2.652751 3.614598 3.584296 29 H 2.944482 2.459514 2.338477 3.407255 4.915459 30 H 4.774071 4.802955 3.435665 2.415496 2.223424 31 H 3.784807 5.779835 6.795434 6.012886 3.858739 32 H 5.672313 8.044667 8.650011 7.185332 5.350393 33 H 4.817021 5.549081 7.658401 8.231814 6.770102 34 H 2.466013 4.598746 6.253470 6.135125 5.047414 26 27 28 29 30 26 H 0.000000 27 H 1.772273 0.000000 28 H 5.143114 4.812929 0.000000 29 H 4.103243 3.250865 4.270209 0.000000 30 H 3.994434 4.613214 2.632061 5.103091 0.000000 31 H 4.949787 4.155659 5.499313 6.568313 5.675527 32 H 5.141680 4.750617 8.115219 7.897882 7.563806 33 H 8.014371 6.688016 5.960489 7.444286 7.661748 34 H 5.062486 3.463156 5.776436 5.141911 6.668890 31 32 33 34 31 H 0.000000 32 H 3.306726 0.000000 33 H 4.155072 7.023196 0.000000 34 H 2.882384 4.332776 3.966245 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.987861 0.792663 0.288425 2 6 0 2.505000 0.934645 0.472324 3 6 0 3.096888 -0.471134 0.736485 4 6 0 2.686044 -1.449099 -0.374973 5 6 0 1.164871 -1.441865 -0.626458 6 6 0 0.350681 -2.279543 0.366932 7 8 0 0.456259 2.047137 -0.079441 8 8 0 3.144105 1.573688 -0.603839 9 8 0 2.612429 -1.041099 1.950080 10 8 0 3.394721 -1.019130 -1.542940 11 8 0 0.663001 -0.109505 -0.767228 12 8 0 -0.953437 -2.555172 -0.181002 13 15 0 -2.194239 -1.564617 0.048324 14 8 0 -2.540465 -0.809895 -1.297683 15 8 0 -2.009792 -0.690954 1.252111 16 8 0 -3.364996 -2.660355 0.139680 17 15 0 -1.139271 2.310461 -0.029746 18 8 0 -1.147953 3.909762 -0.008889 19 8 0 -1.618755 1.889294 1.418664 20 8 0 -1.922589 1.735440 -1.169241 21 1 0 0.530807 0.456410 1.226673 22 1 0 2.669857 1.568086 1.353844 23 1 0 4.192018 -0.389939 0.735410 24 1 0 3.004343 -2.460839 -0.086566 25 1 0 0.985231 -1.891963 -1.611975 26 1 0 0.819759 -3.257926 0.499775 27 1 0 0.258177 -1.803810 1.343057 28 1 0 3.180892 0.927358 -1.333272 29 1 0 2.907858 -0.484739 2.687439 30 1 0 3.062834 -1.514615 -2.308246 31 1 0 -2.265271 0.165067 -1.307460 32 1 0 -4.177264 -2.327797 -0.275788 33 1 0 -1.733279 4.242200 -0.708631 34 1 0 -1.881604 0.917158 1.448496 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3555544 0.2802044 0.1877884 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2356.9278195568 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.60833289 A.U. after 10 cycles Convg = 0.6495D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000395584 RMS 0.000077038 Step number 58 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.55D-01 RLast= 1.37D-01 DXMaxT set to 1.02D-01 Eigenvalues --- 0.00075 0.00200 0.00305 0.00586 0.00731 Eigenvalues --- 0.00915 0.01110 0.01146 0.01260 0.01380 Eigenvalues --- 0.01618 0.03078 0.03622 0.03727 0.04133 Eigenvalues --- 0.04649 0.04773 0.04993 0.05141 0.05423 Eigenvalues --- 0.05743 0.05986 0.06155 0.06638 0.06684 Eigenvalues --- 0.07046 0.07302 0.07363 0.07655 0.09275 Eigenvalues --- 0.10097 0.10870 0.11751 0.11904 0.13409 Eigenvalues --- 0.13783 0.14761 0.14817 0.15369 0.15771 Eigenvalues --- 0.16015 0.16062 0.16163 0.16387 0.16444 Eigenvalues --- 0.16622 0.17350 0.17452 0.18036 0.18788 Eigenvalues --- 0.19253 0.20532 0.22002 0.22833 0.23562 Eigenvalues --- 0.24368 0.25693 0.26428 0.27163 0.27353 Eigenvalues --- 0.27840 0.29589 0.31047 0.34146 0.34296 Eigenvalues --- 0.34341 0.34390 0.34405 0.34418 0.34781 Eigenvalues --- 0.36118 0.38403 0.41401 0.41708 0.42553 Eigenvalues --- 0.44066 0.50961 0.51433 0.51631 0.52049 Eigenvalues --- 0.58433 0.65630 0.68115 0.77114 0.77899 Eigenvalues --- 0.81077 0.86806 0.88948 0.90584 0.99302 Eigenvalues --- 1.00170 1.01645 1.02449 1.14093 1.69666 Eigenvalues --- 6.630861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.54616 2.07411 -3.16256 1.54229 Cosine: 0.988 > 0.500 Length: 0.995 GDIIS step was calculated using 4 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.00955277 RMS(Int)= 0.00007517 Iteration 2 RMS(Cart)= 0.00012345 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90040 -0.00000 0.00003 -0.00003 0.00000 2.90040 R2 2.66688 -0.00003 0.00009 -0.00000 0.00009 2.66697 R3 2.69499 -0.00001 0.00005 -0.00018 -0.00013 2.69486 R4 2.07205 0.00001 -0.00001 -0.00005 -0.00006 2.07199 R5 2.92531 0.00000 0.00001 0.00001 0.00003 2.92534 R6 2.65569 0.00000 0.00001 -0.00003 -0.00002 2.65567 R7 2.07483 -0.00000 -0.00001 0.00002 0.00001 2.07485 R8 2.90339 -0.00000 0.00003 0.00009 0.00012 2.90351 R9 2.69402 -0.00002 -0.00008 0.00006 -0.00002 2.69400 R10 2.07518 0.00000 0.00003 -0.00001 0.00002 2.07520 R11 2.91365 0.00003 -0.00010 -0.00000 -0.00010 2.91355 R12 2.70650 -0.00004 0.00009 0.00002 0.00011 2.70660 R13 2.07707 0.00000 0.00002 0.00002 0.00003 2.07711 R14 2.89778 -0.00001 0.00006 -0.00007 -0.00001 2.89777 R15 2.70361 0.00007 -0.00043 0.00007 -0.00037 2.70324 R16 2.07535 -0.00001 0.00010 -0.00000 0.00010 2.07545 R17 2.72339 -0.00000 -0.00026 -0.00001 -0.00026 2.72313 R18 2.06570 0.00001 0.00006 0.00003 0.00008 2.06579 R19 2.05945 -0.00001 -0.00004 0.00002 -0.00001 2.05944 R20 3.05734 0.00004 -0.00022 -0.00015 -0.00037 3.05697 R21 1.84301 0.00000 0.00005 -0.00005 -0.00000 1.84301 R22 1.83266 0.00000 -0.00002 0.00001 -0.00001 1.83265 R23 1.83347 -0.00000 0.00001 -0.00000 0.00001 1.83348 R24 3.03145 0.00021 0.00011 -0.00008 0.00003 3.03148 R25 2.98864 0.00020 -0.00048 0.00005 -0.00043 2.98822 R26 2.83233 -0.00007 0.00018 0.00004 0.00022 2.83255 R27 3.03515 -0.00004 0.00003 -0.00003 -0.00001 3.03514 R28 1.91449 -0.00016 0.00012 -0.00017 -0.00005 1.91444 R29 1.83507 -0.00001 -0.00004 0.00003 -0.00002 1.83505 R30 3.02254 0.00005 -0.00019 0.00003 -0.00016 3.02238 R31 2.99101 0.00024 0.00008 0.00026 0.00034 2.99135 R32 2.82998 -0.00013 0.00005 -0.00004 0.00001 2.82999 R33 1.83485 0.00006 -0.00003 0.00006 0.00003 1.83488 R34 1.90387 -0.00007 -0.00028 -0.00002 -0.00030 1.90358 A1 1.89795 -0.00013 -0.00002 0.00017 0.00015 1.89810 A2 1.95237 -0.00001 0.00014 -0.00008 0.00006 1.95243 A3 1.91545 0.00005 -0.00001 -0.00005 -0.00006 1.91540 A4 1.85831 0.00008 -0.00030 -0.00020 -0.00050 1.85781 A5 1.91626 0.00005 0.00006 0.00029 0.00035 1.91661 A6 1.92245 -0.00003 0.00012 -0.00012 -0.00000 1.92245 A7 1.89061 0.00004 0.00007 -0.00007 -0.00000 1.89060 A8 1.98214 -0.00002 0.00005 -0.00012 -0.00007 1.98207 A9 1.87338 -0.00001 -0.00001 0.00007 0.00006 1.87344 A10 1.94953 -0.00002 -0.00008 0.00000 -0.00008 1.94945 A11 1.90657 0.00001 -0.00010 0.00003 -0.00007 1.90650 A12 1.85896 0.00000 0.00007 0.00010 0.00017 1.85912 A13 1.93088 -0.00002 0.00003 0.00009 0.00013 1.93101 A14 1.95887 0.00003 0.00010 -0.00005 0.00005 1.95892 A15 1.89019 -0.00001 -0.00011 -0.00005 -0.00015 1.89004 A16 1.84468 -0.00000 -0.00002 0.00018 0.00016 1.84484 A17 1.88918 0.00000 -0.00002 -0.00007 -0.00010 1.88908 A18 1.94904 -0.00000 0.00002 -0.00011 -0.00009 1.94895 A19 1.95933 0.00001 -0.00001 0.00002 0.00001 1.95934 A20 1.84059 -0.00003 -0.00024 0.00017 -0.00007 1.84052 A21 1.89511 0.00001 -0.00006 0.00004 -0.00002 1.89508 A22 1.93238 0.00002 0.00025 -0.00015 0.00010 1.93248 A23 1.91009 -0.00002 0.00016 -0.00005 0.00011 1.91020 A24 1.92520 0.00001 -0.00012 -0.00002 -0.00014 1.92506 A25 1.99941 -0.00018 -0.00023 -0.00008 -0.00031 1.99910 A26 1.94605 -0.00004 0.00039 -0.00002 0.00037 1.94641 A27 1.88160 0.00006 0.00022 -0.00009 0.00013 1.88173 A28 1.96732 0.00022 0.00003 0.00009 0.00012 1.96745 A29 1.84481 0.00001 -0.00024 0.00009 -0.00015 1.84466 A30 1.80904 -0.00006 -0.00020 0.00002 -0.00018 1.80886 A31 1.91627 0.00017 -0.00069 -0.00016 -0.00085 1.91542 A32 1.91752 -0.00012 -0.00024 -0.00004 -0.00028 1.91724 A33 1.96800 0.00005 -0.00042 0.00013 -0.00028 1.96772 A34 1.83728 -0.00001 0.00076 0.00002 0.00078 1.83806 A35 1.92540 -0.00010 0.00040 0.00012 0.00052 1.92593 A36 1.89471 0.00000 0.00027 -0.00008 0.00019 1.89490 A37 2.10384 0.00025 0.00032 -0.00022 0.00010 2.10394 A38 1.86350 0.00000 -0.00007 -0.00016 -0.00023 1.86326 A39 1.89058 -0.00002 -0.00013 0.00015 0.00003 1.89061 A40 1.89724 -0.00001 -0.00011 0.00003 -0.00009 1.89715 A41 2.02237 0.00003 0.00048 -0.00001 0.00047 2.02284 A42 2.12643 -0.00040 0.00029 -0.00050 -0.00021 2.12622 A43 1.92020 -0.00009 -0.00170 -0.00016 -0.00186 1.91833 A44 1.96012 -0.00008 0.00048 0.00041 0.00089 1.96101 A45 1.72206 0.00025 0.00212 -0.00039 0.00174 1.72380 A46 2.01787 0.00012 0.00069 -0.00018 0.00050 2.01838 A47 1.78687 -0.00001 0.00017 0.00035 0.00052 1.78739 A48 2.02828 -0.00017 -0.00169 -0.00007 -0.00176 2.02652 A49 1.99105 -0.00005 0.00072 -0.00085 -0.00014 1.99092 A50 1.93024 -0.00002 -0.00027 0.00017 -0.00010 1.93013 A51 1.74010 -0.00011 -0.00039 -0.00064 -0.00103 1.73907 A52 1.85829 0.00015 0.00064 -0.00019 0.00045 1.85874 A53 2.01526 -0.00007 0.00005 0.00053 0.00058 2.01584 A54 1.82605 -0.00009 -0.00016 0.00038 0.00021 1.82626 A55 1.97253 0.00011 0.00028 0.00024 0.00052 1.97306 A56 2.02159 -0.00002 -0.00041 -0.00037 -0.00078 2.02081 A57 1.91370 0.00007 0.00025 0.00017 0.00042 1.91412 A58 1.94216 -0.00004 0.00068 -0.00030 0.00038 1.94254 D1 -3.04460 0.00003 0.00079 -0.00005 0.00074 -3.04385 D2 -0.86802 0.00001 0.00077 -0.00018 0.00059 -0.86743 D3 1.18189 -0.00000 0.00088 -0.00009 0.00080 1.18269 D4 -0.99714 0.00004 0.00050 -0.00024 0.00026 -0.99688 D5 1.17944 0.00002 0.00048 -0.00037 0.00011 1.17954 D6 -3.05384 0.00001 0.00058 -0.00027 0.00031 -3.05353 D7 1.14216 0.00002 0.00074 -0.00048 0.00026 1.14242 D8 -2.96445 0.00001 0.00072 -0.00061 0.00010 -2.96434 D9 -0.91454 -0.00000 0.00082 -0.00052 0.00031 -0.91423 D10 -2.90462 -0.00008 0.00226 -0.00026 0.00200 -2.90262 D11 1.27210 -0.00004 0.00227 -0.00014 0.00213 1.27423 D12 -0.80869 -0.00007 0.00227 -0.00004 0.00223 -0.80645 D13 1.02302 -0.00003 -0.00109 0.00038 -0.00071 1.02231 D14 3.09415 -0.00014 -0.00122 0.00042 -0.00080 3.09335 D15 -1.11229 -0.00006 -0.00126 0.00059 -0.00067 -1.11296 D16 0.94461 -0.00000 0.00010 -0.00007 0.00003 0.94464 D17 -1.11110 -0.00001 0.00004 -0.00034 -0.00029 -1.11139 D18 3.01244 -0.00002 0.00003 -0.00014 -0.00011 3.01233 D19 -1.25120 0.00001 0.00004 0.00013 0.00017 -1.25103 D20 2.97627 0.00001 -0.00002 -0.00013 -0.00015 2.97612 D21 0.81662 -0.00000 -0.00003 0.00006 0.00003 0.81665 D22 2.97999 0.00002 0.00007 -0.00001 0.00006 2.98005 D23 0.92428 0.00001 0.00002 -0.00028 -0.00026 0.92402 D24 -1.23537 0.00000 0.00000 -0.00008 -0.00008 -1.23545 D25 -1.30680 0.00000 -0.00221 0.00041 -0.00179 -1.30859 D26 0.83771 0.00002 -0.00214 0.00023 -0.00191 0.83580 D27 2.91812 0.00002 -0.00227 0.00033 -0.00194 2.91618 D28 -0.89347 -0.00003 0.00008 0.00029 0.00037 -0.89310 D29 1.21227 -0.00002 0.00023 0.00022 0.00045 1.21272 D30 -3.00763 -0.00002 -0.00007 0.00031 0.00024 -3.00739 D31 1.23094 -0.00001 0.00020 0.00040 0.00060 1.23154 D32 -2.94651 0.00000 0.00035 0.00033 0.00068 -2.94582 D33 -0.88322 -0.00000 0.00005 0.00042 0.00047 -0.88275 D34 -2.96191 -0.00001 0.00020 0.00034 0.00054 -2.96137 D35 -0.85617 -0.00000 0.00035 0.00027 0.00062 -0.85555 D36 1.20712 -0.00001 0.00005 0.00036 0.00041 1.20753 D37 -1.10621 0.00002 -0.00172 0.00101 -0.00071 -1.10692 D38 3.07071 0.00003 -0.00181 0.00080 -0.00100 3.06970 D39 1.02021 0.00003 -0.00178 0.00084 -0.00094 1.01927 D40 -1.40805 -0.00008 -0.00083 -0.00030 -0.00113 -1.40918 D41 0.85255 0.00003 -0.00063 -0.00026 -0.00089 0.85165 D42 2.82718 -0.00002 -0.00054 -0.00031 -0.00085 2.82633 D43 2.82327 -0.00006 -0.00069 -0.00042 -0.00111 2.82216 D44 -1.19931 0.00005 -0.00049 -0.00039 -0.00088 -1.20019 D45 0.77531 -0.00000 -0.00040 -0.00043 -0.00083 0.77448 D46 0.69748 -0.00007 -0.00080 -0.00027 -0.00107 0.69641 D47 2.95808 0.00004 -0.00061 -0.00023 -0.00084 2.95724 D48 -1.35048 -0.00001 -0.00051 -0.00028 -0.00079 -1.35127 D49 -2.98453 -0.00004 0.00652 -0.00119 0.00534 -2.97919 D50 -0.86124 -0.00004 0.00651 -0.00115 0.00536 -0.85587 D51 1.25566 -0.00004 0.00679 -0.00132 0.00547 1.26113 D52 -2.82457 -0.00002 -0.00679 0.00087 -0.00592 -2.83049 D53 -0.81191 -0.00000 -0.00640 0.00078 -0.00562 -0.81753 D54 1.30406 -0.00005 -0.00651 0.00075 -0.00576 1.29830 D55 1.20860 0.00000 -0.00717 0.00090 -0.00627 1.20233 D56 -3.06192 0.00002 -0.00678 0.00081 -0.00597 -3.06789 D57 -0.94595 -0.00003 -0.00689 0.00077 -0.00612 -0.95207 D58 -0.75573 -0.00004 -0.00681 0.00078 -0.00603 -0.76176 D59 1.25693 -0.00002 -0.00642 0.00069 -0.00573 1.25120 D60 -2.91028 -0.00007 -0.00653 0.00065 -0.00588 -2.91616 D61 -0.92707 -0.00001 0.00108 -0.00013 0.00095 -0.92612 D62 1.35027 -0.00011 0.00113 -0.00018 0.00094 1.35121 D63 -2.94670 -0.00003 0.00075 -0.00002 0.00072 -2.94598 D64 -1.55497 -0.00019 -0.00903 -0.00144 -0.01047 -1.56544 D65 2.66516 -0.00013 -0.00883 -0.00132 -0.01015 2.65501 D66 0.62436 -0.00008 -0.00976 -0.00130 -0.01107 0.61330 D67 2.80690 -0.00001 0.00149 0.00058 0.00207 2.80897 D68 0.91284 0.00008 0.00163 0.00046 0.00209 0.91493 D69 -1.35772 0.00003 0.00160 0.00071 0.00230 -1.35541 D70 1.88914 0.00001 0.01553 0.00105 0.01658 1.90572 D71 -0.38508 -0.00001 0.01564 0.00110 0.01674 -0.36834 D72 -2.53283 0.00008 0.01615 0.00123 0.01738 -2.51544 D73 -1.85811 0.00013 0.01022 0.00041 0.01063 -1.84748 D74 0.38488 0.00003 0.00994 0.00067 0.01061 0.39548 D75 2.60762 -0.00012 0.00833 0.00074 0.00907 2.61669 D76 -2.50527 -0.00007 -0.01737 -0.00510 -0.02247 -2.52774 D77 -0.53602 -0.00010 -0.01848 -0.00530 -0.02378 -0.55980 D78 1.68006 -0.00006 -0.01855 -0.00531 -0.02386 1.65619 D79 2.23390 -0.00003 0.00536 0.00778 0.01314 2.24705 D80 -2.12954 0.00007 0.00586 0.00747 0.01333 -2.11621 D81 0.08485 0.00006 0.00540 0.00743 0.01284 0.09769 D82 -1.56884 -0.00008 0.00799 -0.00150 0.00649 -1.56235 D83 2.88182 0.00001 0.00826 -0.00087 0.00739 2.88921 D84 0.69809 -0.00006 0.00830 -0.00123 0.00706 0.70516 Item Value Threshold Converged? Maximum Force 0.000396 0.002500 YES RMS Force 0.000077 0.001667 YES Maximum Displacement 0.075870 0.010000 NO RMS Displacement 0.009538 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534827 0.000000 3 C 2.499197 1.548021 0.000000 4 C 2.889744 2.536497 1.536470 0.000000 5 C 2.421176 2.941276 2.555919 1.541786 0.000000 6 C 3.139425 3.871468 3.309239 2.586963 1.533433 7 O 1.411300 2.395881 3.739133 4.157244 3.601686 8 O 2.460734 1.405320 2.445339 3.065851 3.606786 9 O 2.960466 2.469635 1.425602 2.361913 2.982947 10 O 3.526197 2.944944 2.363247 1.432273 2.447711 11 O 1.426061 2.453504 2.883592 2.457965 1.430495 12 O 3.893504 4.953038 4.645080 3.808841 2.433312 13 P 3.964634 5.336733 5.444014 4.902468 3.433326 14 O 4.193694 5.633635 6.012907 5.361447 3.834007 15 O 3.472230 4.850198 5.125101 5.020683 3.762855 16 O 5.554263 6.886870 6.843107 6.193758 4.757406 17 P 2.632360 3.927291 5.125254 5.375134 4.444249 18 O 3.789600 4.734395 6.144510 6.598185 5.861755 19 O 3.047017 4.337240 5.318492 5.738474 4.803566 20 O 3.388285 4.789964 5.804532 5.658139 4.462865 21 H 1.096452 2.166775 2.772328 3.292946 2.728093 22 H 2.136759 1.097961 2.172959 3.477548 3.904750 23 H 3.444496 2.160868 1.098148 2.150044 3.482000 24 H 3.846158 3.477341 2.155255 1.099158 2.171095 25 H 3.289084 3.826489 3.463136 2.149293 1.098281 26 H 4.062396 4.522379 3.610913 2.743779 2.164446 27 H 2.898750 3.647875 3.191397 2.992138 2.197991 28 H 2.731421 1.927798 2.498295 2.609005 3.189816 29 H 3.328485 2.661907 1.960142 3.218450 3.865487 30 H 4.043639 3.745406 3.218416 1.970734 2.534856 31 H 3.681418 5.155382 5.779771 5.300222 3.857662 32 H 6.058542 7.472021 7.573957 6.930495 5.440186 33 H 4.508410 5.508735 6.905644 7.217317 6.383499 34 H 3.094473 4.488692 5.212796 5.457173 4.378739 6 7 8 9 10 6 C 0.000000 7 O 4.351599 0.000000 8 O 4.857450 2.778989 0.000000 9 O 3.026984 4.278962 3.693509 0.000000 10 O 3.807933 4.492344 2.769311 3.579681 0.000000 11 O 2.468323 2.272640 3.002623 3.471649 2.982683 12 O 1.441017 4.808348 5.828925 4.420745 4.808726 13 P 2.662304 4.479673 6.227539 5.188945 5.843060 14 O 3.651224 4.320571 6.217435 6.099489 5.965793 15 O 2.977162 3.913094 5.919600 4.671843 6.089970 16 O 3.738256 6.065273 7.801278 6.439715 7.164106 17 P 4.843399 1.617681 4.383966 5.406208 5.826462 18 O 6.380427 2.457950 4.920068 6.518731 6.874707 19 O 4.735675 2.564574 5.183780 5.175634 6.512201 20 O 4.860725 2.635418 5.102966 6.163302 6.002632 21 H 2.875053 2.059854 3.380482 2.664756 4.249176 22 H 4.600562 2.680887 2.014432 2.676951 3.951327 23 H 4.297045 4.534233 2.597391 2.096254 2.494132 24 H 2.697553 5.178232 4.070012 2.513412 2.086095 25 H 2.113909 4.258801 4.204920 4.008214 2.563557 26 H 1.093166 5.350962 5.476276 3.205454 3.976802 27 H 1.089808 4.114186 4.850514 2.544729 4.331727 28 H 4.602598 3.202277 0.975277 3.869363 1.968928 29 H 3.893317 4.481972 3.889309 0.969796 4.291623 30 H 3.883845 4.940748 3.525979 4.308330 0.970236 31 H 3.954584 3.532689 5.644106 5.989844 5.801864 32 H 4.574847 6.374226 8.309811 7.247760 7.808456 33 H 6.932408 3.167362 5.566622 7.342155 7.399951 34 H 4.050059 3.010279 5.464233 4.922285 6.367451 11 12 13 14 15 11 O 0.000000 12 O 2.985163 0.000000 13 P 3.312357 1.604191 0.000000 14 O 3.336541 2.608033 1.581296 0.000000 15 O 3.398846 2.578664 1.498921 2.607463 0.000000 16 O 4.857496 2.436887 1.606129 2.484299 2.635433 17 P 3.106857 4.865486 4.014735 3.645951 3.378102 18 O 4.471972 6.463888 5.571844 5.083827 4.848778 19 O 3.742946 4.770193 3.757065 3.931874 2.615065 20 O 3.201843 4.498440 3.526795 2.620126 3.432871 21 H 2.076783 3.635856 3.583619 4.171373 2.773896 22 H 3.367600 5.695814 5.925359 6.316428 5.182917 23 H 3.845723 5.656323 6.527584 7.057043 6.217983 24 H 3.387332 3.961791 5.278829 5.925292 5.475985 25 H 1.998381 2.500393 3.612713 3.723640 4.318470 26 H 3.397390 2.025727 3.484822 4.533042 3.891105 27 H 2.738558 2.087181 2.780443 3.977672 2.522933 28 H 2.782102 5.524743 6.087998 5.998921 6.015793 29 H 4.137512 5.235944 5.836668 6.760269 5.109428 30 H 3.176548 4.661758 5.768152 5.758727 6.249187 31 H 3.000155 3.216933 2.198547 1.013076 2.713160 32 H 5.358812 3.240606 2.149311 2.462625 3.105583 33 H 4.971268 6.855423 5.871512 5.146285 5.316129 34 H 3.528817 3.946513 2.863753 3.304461 1.625258 16 17 18 19 20 16 O 0.000000 17 P 5.447811 0.000000 18 O 6.935094 1.599375 0.000000 19 O 5.033108 1.582957 2.518587 0.000000 20 O 4.810316 1.497565 2.583817 2.609740 0.000000 21 H 5.095503 2.793299 4.034215 2.592110 3.657372 22 H 7.459238 4.119490 4.680863 4.299320 5.242570 23 H 7.908105 6.024717 6.894741 6.279505 6.748041 24 H 6.376219 6.320057 7.603843 6.527352 6.561308 25 H 4.765172 4.968302 6.384207 5.506610 4.669971 26 H 4.235849 5.928531 7.452305 5.777200 5.933302 27 H 3.903247 4.562632 6.043769 4.154073 4.859598 28 H 7.613827 4.721277 5.419487 5.617448 5.173795 29 H 7.096628 5.619607 6.561220 5.267411 6.566799 30 H 6.982795 6.119486 7.235682 6.884994 6.057700 31 H 3.361739 2.737306 4.115505 3.284442 1.611021 32 H 0.971066 5.545515 6.934260 5.197916 4.736656 33 H 7.142166 2.132206 0.970974 3.169541 2.557305 34 H 4.083315 2.163074 3.409521 1.007329 2.744649 21 22 23 24 25 21 H 0.000000 22 H 2.413914 0.000000 23 H 3.789763 2.555897 0.000000 24 H 4.044135 4.291760 2.524982 0.000000 25 H 3.712483 4.858476 4.248390 2.594213 0.000000 26 H 3.800159 5.243314 4.437417 2.399687 2.517814 27 H 2.283504 4.146050 4.220901 3.159795 3.044718 28 H 3.714903 2.809145 2.651075 3.613777 3.583659 29 H 2.945523 2.459822 2.338098 3.407053 4.916274 30 H 4.772116 4.801350 3.436014 2.417426 2.220993 31 H 3.782860 5.782935 6.802687 6.021247 3.871590 32 H 5.658387 8.035056 8.650083 7.194416 5.377771 33 H 4.818330 5.553282 7.662822 8.235308 6.772491 34 H 2.460505 4.590839 6.248357 6.134432 5.052210 26 27 28 29 30 26 H 0.000000 27 H 1.772425 0.000000 28 H 5.143913 4.812502 0.000000 29 H 4.110519 3.248856 4.269450 0.000000 30 H 3.992709 4.610065 2.629140 5.103043 0.000000 31 H 4.950240 4.158499 5.513530 6.569032 5.688055 32 H 5.141046 4.741014 8.130522 7.880353 7.589430 33 H 8.016619 6.694171 5.967976 7.447665 7.662866 34 H 5.067091 3.469477 5.775297 5.135137 6.668051 31 32 33 34 31 H 0.000000 32 H 3.314274 0.000000 33 H 4.152593 7.018545 0.000000 34 H 2.878801 4.315512 3.964139 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985843 0.791982 0.288588 2 6 0 2.502057 0.935648 0.478713 3 6 0 3.095097 -0.470128 0.740373 4 6 0 2.690077 -1.445127 -0.375904 5 6 0 1.169987 -1.439117 -0.633574 6 6 0 0.353435 -2.282411 0.353095 7 8 0 0.453638 2.046620 -0.078035 8 8 0 3.144188 1.579126 -0.592981 9 8 0 2.607262 -1.044823 1.950366 10 8 0 3.403088 -1.010476 -1.539562 11 8 0 0.666291 -0.107310 -0.771040 12 8 0 -0.950507 -2.550559 -0.198593 13 15 0 -2.192477 -1.565786 0.048719 14 8 0 -2.554096 -0.808022 -1.291251 15 8 0 -1.999199 -0.695922 1.254016 16 8 0 -3.359682 -2.664458 0.149727 17 15 0 -1.142054 2.308272 -0.031168 18 8 0 -1.150772 3.907492 -0.010660 19 8 0 -1.624333 1.887031 1.416491 20 8 0 -1.923574 1.732281 -1.171414 21 1 0 0.525793 0.452126 1.224034 22 1 0 2.662674 1.566310 1.363014 23 1 0 4.190099 -0.387119 0.743579 24 1 0 3.008683 -2.457346 -0.089458 25 1 0 0.994895 -1.885515 -1.621649 26 1 0 0.820776 -3.262590 0.479002 27 1 0 0.261381 -1.813422 1.332512 28 1 0 3.186077 0.934508 -1.323651 29 1 0 2.899808 -0.490840 2.690652 30 1 0 3.071604 -1.500492 -2.308561 31 1 0 -2.273502 0.165335 -1.304153 32 1 0 -4.182994 -2.324550 -0.237042 33 1 0 -1.744026 4.240026 -0.703669 34 1 0 -1.880704 0.913377 1.447871 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3558097 0.2800938 0.1877812 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2356.9692394324 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.60833707 A.U. after 10 cycles Convg = 0.4855D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000802835 RMS 0.000149852 Step number 59 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.21D-01 RLast= 6.54D-02 DXMaxT set to 1.02D-01 Eigenvalues --- 0.00079 0.00188 0.00294 0.00561 0.00642 Eigenvalues --- 0.00915 0.01047 0.01106 0.01200 0.01357 Eigenvalues --- 0.01579 0.03074 0.03648 0.03710 0.04096 Eigenvalues --- 0.04637 0.04774 0.04995 0.05142 0.05423 Eigenvalues --- 0.05752 0.05967 0.06141 0.06633 0.06684 Eigenvalues --- 0.07040 0.07299 0.07362 0.07656 0.09245 Eigenvalues --- 0.10027 0.10786 0.11721 0.11887 0.13403 Eigenvalues --- 0.13693 0.14782 0.14800 0.15334 0.15743 Eigenvalues --- 0.16005 0.16055 0.16161 0.16419 0.16450 Eigenvalues --- 0.16603 0.17351 0.17396 0.18038 0.18744 Eigenvalues --- 0.19287 0.20397 0.21428 0.22821 0.23376 Eigenvalues --- 0.24356 0.25613 0.26428 0.27104 0.27355 Eigenvalues --- 0.27814 0.29531 0.31139 0.34162 0.34297 Eigenvalues --- 0.34340 0.34390 0.34404 0.34418 0.34781 Eigenvalues --- 0.36007 0.38431 0.41368 0.41639 0.42616 Eigenvalues --- 0.43799 0.50606 0.51431 0.51630 0.51883 Eigenvalues --- 0.58362 0.64717 0.67144 0.77116 0.77654 Eigenvalues --- 0.80969 0.86717 0.88879 0.91088 0.98973 Eigenvalues --- 1.00175 1.00993 1.02363 1.13704 1.71073 Eigenvalues --- 7.076351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.72506 -0.40934 -1.19748 1.43227 -0.59762 DIIS coeff's: 0.04710 Cosine: 0.985 > 0.500 Length: 1.461 GDIIS step was calculated using 6 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.00214378 RMS(Int)= 0.00001150 Iteration 2 RMS(Cart)= 0.00001191 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90040 -0.00003 -0.00001 0.00002 0.00001 2.90041 R2 2.66697 0.00010 -0.00003 -0.00003 -0.00006 2.66691 R3 2.69486 0.00033 -0.00006 0.00003 -0.00003 2.69484 R4 2.07199 0.00002 -0.00003 0.00008 0.00005 2.07204 R5 2.92534 -0.00010 -0.00003 0.00004 0.00001 2.92535 R6 2.65567 0.00002 0.00001 0.00002 0.00003 2.65570 R7 2.07485 -0.00001 0.00002 -0.00001 0.00000 2.07485 R8 2.90351 -0.00014 0.00006 -0.00017 -0.00011 2.90340 R9 2.69400 -0.00002 0.00003 -0.00008 -0.00006 2.69394 R10 2.07520 -0.00000 -0.00000 0.00001 0.00000 2.07520 R11 2.91355 0.00007 0.00002 0.00021 0.00024 2.91379 R12 2.70660 -0.00003 -0.00003 -0.00017 -0.00019 2.70641 R13 2.07711 -0.00001 0.00001 -0.00002 -0.00001 2.07710 R14 2.89777 0.00007 -0.00003 -0.00007 -0.00010 2.89767 R15 2.70324 0.00034 -0.00001 0.00015 0.00015 2.70339 R16 2.07545 -0.00002 0.00001 -0.00011 -0.00010 2.07535 R17 2.72313 0.00016 -0.00006 0.00041 0.00035 2.72348 R18 2.06579 0.00000 0.00002 -0.00002 0.00001 2.06579 R19 2.05944 -0.00001 -0.00001 -0.00004 -0.00005 2.05939 R20 3.05697 0.00002 -0.00014 -0.00003 -0.00017 3.05681 R21 1.84301 0.00002 -0.00004 0.00003 -0.00000 1.84300 R22 1.83265 0.00000 0.00001 0.00000 0.00001 1.83266 R23 1.83348 -0.00000 -0.00000 -0.00001 -0.00002 1.83346 R24 3.03148 -0.00003 0.00004 0.00043 0.00047 3.03195 R25 2.98822 0.00017 0.00003 0.00007 0.00011 2.98832 R26 2.83255 -0.00001 0.00006 -0.00006 -0.00001 2.83254 R27 3.03514 0.00000 -0.00008 0.00020 0.00013 3.03527 R28 1.91444 -0.00006 -0.00023 -0.00010 -0.00032 1.91411 R29 1.83505 0.00004 0.00002 0.00002 0.00004 1.83509 R30 3.02238 0.00007 -0.00005 0.00010 0.00006 3.02244 R31 2.99135 0.00022 0.00021 0.00015 0.00037 2.99172 R32 2.82999 -0.00019 -0.00005 -0.00015 -0.00021 2.82978 R33 1.83488 0.00005 0.00004 0.00000 0.00004 1.83491 R34 1.90358 0.00003 -0.00012 -0.00011 -0.00023 1.90334 A1 1.89810 -0.00057 -0.00002 -0.00019 -0.00021 1.89790 A2 1.95243 -0.00002 -0.00007 -0.00016 -0.00023 1.95220 A3 1.91540 0.00006 0.00006 0.00007 0.00013 1.91553 A4 1.85781 0.00044 -0.00005 0.00057 0.00052 1.85833 A5 1.91661 0.00013 0.00018 -0.00051 -0.00034 1.91627 A6 1.92245 -0.00003 -0.00010 0.00021 0.00011 1.92256 A7 1.89060 0.00010 0.00006 -0.00003 0.00002 1.89063 A8 1.98207 -0.00005 -0.00012 0.00003 -0.00009 1.98198 A9 1.87344 -0.00002 0.00005 0.00004 0.00009 1.87354 A10 1.94945 -0.00001 -0.00005 0.00019 0.00014 1.94958 A11 1.90650 -0.00005 0.00003 -0.00002 0.00001 1.90651 A12 1.85912 0.00001 0.00005 -0.00022 -0.00018 1.85895 A13 1.93101 -0.00001 0.00003 -0.00007 -0.00004 1.93097 A14 1.95892 0.00005 0.00001 0.00004 0.00005 1.95897 A15 1.89004 -0.00003 -0.00006 0.00022 0.00017 1.89021 A16 1.84484 -0.00003 0.00012 -0.00030 -0.00018 1.84466 A17 1.88908 0.00001 -0.00005 0.00004 -0.00001 1.88907 A18 1.94895 0.00000 -0.00006 0.00006 -0.00000 1.94895 A19 1.95934 0.00014 -0.00001 0.00002 0.00001 1.95935 A20 1.84052 -0.00007 0.00009 -0.00028 -0.00019 1.84033 A21 1.89508 -0.00003 -0.00001 0.00001 -0.00001 1.89508 A22 1.93248 0.00000 -0.00006 0.00007 0.00001 1.93249 A23 1.91020 -0.00007 -0.00002 0.00001 -0.00001 1.91019 A24 1.92506 0.00003 0.00001 0.00017 0.00018 1.92524 A25 1.99910 -0.00029 -0.00019 0.00024 0.00005 1.99915 A26 1.94641 -0.00014 0.00001 -0.00018 -0.00018 1.94624 A27 1.88173 0.00001 -0.00003 -0.00000 -0.00003 1.88170 A28 1.96745 0.00042 0.00018 -0.00015 0.00003 1.96748 A29 1.84466 0.00001 0.00005 0.00010 0.00015 1.84481 A30 1.80886 -0.00000 -0.00000 -0.00001 -0.00001 1.80885 A31 1.91542 0.00052 -0.00000 -0.00011 -0.00012 1.91530 A32 1.91724 -0.00017 -0.00013 0.00014 0.00001 1.91725 A33 1.96772 -0.00005 0.00006 0.00018 0.00025 1.96796 A34 1.83806 -0.00034 0.00002 -0.00004 -0.00002 1.83804 A35 1.92593 -0.00003 0.00008 -0.00012 -0.00004 1.92589 A36 1.89490 0.00004 -0.00003 -0.00007 -0.00010 1.89480 A37 2.10394 0.00080 0.00014 -0.00022 -0.00008 2.10386 A38 1.86326 0.00003 -0.00009 0.00043 0.00034 1.86360 A39 1.89061 -0.00002 0.00008 -0.00027 -0.00018 1.89042 A40 1.89715 0.00000 0.00001 -0.00003 -0.00001 1.89714 A41 2.02284 -0.00008 -0.00005 -0.00025 -0.00030 2.02253 A42 2.12622 0.00063 -0.00040 -0.00040 -0.00080 2.12542 A43 1.91833 0.00007 -0.00006 0.00016 0.00009 1.91843 A44 1.96101 -0.00001 0.00033 0.00005 0.00038 1.96139 A45 1.72380 -0.00014 -0.00053 -0.00020 -0.00072 1.72307 A46 2.01838 0.00008 -0.00020 -0.00020 -0.00040 2.01798 A47 1.78739 -0.00008 0.00033 0.00012 0.00045 1.78783 A48 2.02652 0.00005 0.00008 0.00009 0.00017 2.02669 A49 1.99092 0.00011 -0.00039 0.00002 -0.00037 1.99054 A50 1.93013 0.00007 0.00036 0.00006 0.00043 1.93056 A51 1.73907 -0.00008 -0.00053 -0.00022 -0.00075 1.73832 A52 1.85874 0.00012 -0.00004 0.00020 0.00016 1.85890 A53 2.01584 -0.00003 0.00037 -0.00006 0.00031 2.01615 A54 1.82626 -0.00009 0.00018 -0.00009 0.00009 1.82636 A55 1.97306 -0.00001 0.00024 0.00035 0.00059 1.97365 A56 2.02081 0.00007 -0.00027 -0.00018 -0.00046 2.02035 A57 1.91412 0.00005 0.00022 0.00031 0.00053 1.91465 A58 1.94254 0.00000 -0.00020 -0.00019 -0.00040 1.94215 D1 -3.04385 -0.00015 0.00004 -0.00089 -0.00085 -3.04470 D2 -0.86743 -0.00011 -0.00007 -0.00064 -0.00072 -0.86814 D3 1.18269 -0.00014 -0.00005 -0.00087 -0.00092 1.18176 D4 -0.99688 0.00003 -0.00007 -0.00040 -0.00047 -0.99735 D5 1.17954 0.00006 -0.00018 -0.00015 -0.00034 1.17921 D6 -3.05353 0.00004 -0.00016 -0.00038 -0.00055 -3.05408 D7 1.14242 0.00001 -0.00020 -0.00019 -0.00039 1.14203 D8 -2.96434 0.00005 -0.00032 0.00006 -0.00026 -2.96460 D9 -0.91423 0.00002 -0.00030 -0.00017 -0.00046 -0.91470 D10 -2.90262 0.00011 0.00001 -0.00043 -0.00042 -2.90304 D11 1.27423 0.00020 0.00013 -0.00046 -0.00033 1.27390 D12 -0.80645 -0.00009 0.00018 -0.00077 -0.00059 -0.80704 D13 1.02231 -0.00005 0.00021 0.00061 0.00082 1.02313 D14 3.09335 -0.00048 0.00012 0.00065 0.00076 3.09412 D15 -1.11296 -0.00009 0.00025 0.00048 0.00073 -1.11223 D16 0.94464 -0.00001 -0.00012 0.00010 -0.00002 0.94462 D17 -1.11139 0.00000 -0.00030 0.00050 0.00020 -1.11120 D18 3.01233 -0.00002 -0.00020 0.00025 0.00005 3.01237 D19 -1.25103 -0.00002 0.00003 -0.00005 -0.00002 -1.25105 D20 2.97612 -0.00001 -0.00015 0.00035 0.00020 2.97632 D21 0.81665 -0.00002 -0.00004 0.00010 0.00005 0.81671 D22 2.98005 0.00000 -0.00001 0.00012 0.00011 2.98016 D23 0.92402 0.00001 -0.00020 0.00053 0.00033 0.92435 D24 -1.23545 -0.00001 -0.00009 0.00027 0.00018 -1.23527 D25 -1.30859 -0.00003 0.00029 0.00125 0.00155 -1.30704 D26 0.83580 0.00007 0.00024 0.00138 0.00162 0.83742 D27 2.91618 0.00002 0.00027 0.00133 0.00160 2.91778 D28 -0.89310 -0.00007 0.00021 -0.00005 0.00016 -0.89294 D29 1.21272 -0.00003 0.00019 -0.00013 0.00006 1.21278 D30 -3.00739 -0.00005 0.00024 -0.00007 0.00017 -3.00722 D31 1.23154 -0.00003 0.00032 -0.00023 0.00009 1.23164 D32 -2.94582 0.00000 0.00030 -0.00031 -0.00001 -2.94583 D33 -0.88275 -0.00001 0.00036 -0.00025 0.00010 -0.88265 D34 -2.96137 -0.00004 0.00029 -0.00031 -0.00001 -2.96138 D35 -0.85555 -0.00000 0.00027 -0.00039 -0.00012 -0.85566 D36 1.20753 -0.00002 0.00033 -0.00033 -0.00000 1.20752 D37 -1.10692 0.00003 0.00112 0.00195 0.00307 -1.10385 D38 3.06970 0.00003 0.00100 0.00221 0.00321 3.07291 D39 1.01927 0.00003 0.00102 0.00231 0.00333 1.02259 D40 -1.40918 -0.00013 -0.00014 0.00043 0.00029 -1.40888 D41 0.85165 0.00009 -0.00005 0.00028 0.00022 0.85188 D42 2.82633 0.00002 -0.00007 0.00017 0.00010 2.82643 D43 2.82216 -0.00013 -0.00021 0.00072 0.00052 2.82267 D44 -1.20019 0.00008 -0.00012 0.00057 0.00045 -1.19975 D45 0.77448 0.00002 -0.00013 0.00046 0.00032 0.77480 D46 0.69641 -0.00012 -0.00017 0.00046 0.00029 0.69669 D47 2.95724 0.00009 -0.00008 0.00030 0.00022 2.95746 D48 -1.35127 0.00003 -0.00010 0.00019 0.00010 -1.35118 D49 -2.97919 -0.00012 -0.00068 -0.00620 -0.00688 -2.98607 D50 -0.85587 0.00001 -0.00067 -0.00631 -0.00698 -0.86285 D51 1.26113 -0.00006 -0.00073 -0.00614 -0.00686 1.25427 D52 -2.83049 0.00034 0.00003 0.00091 0.00094 -2.82955 D53 -0.81753 0.00013 -0.00002 0.00088 0.00086 -0.81667 D54 1.29830 0.00003 -0.00011 0.00101 0.00090 1.29920 D55 1.20233 0.00041 0.00003 0.00108 0.00112 1.20345 D56 -3.06789 0.00020 -0.00002 0.00105 0.00103 -3.06686 D57 -0.95207 0.00009 -0.00011 0.00118 0.00108 -0.95099 D58 -0.76176 0.00020 -0.00008 0.00111 0.00103 -0.76073 D59 1.25120 -0.00001 -0.00013 0.00108 0.00095 1.25215 D60 -2.91616 -0.00012 -0.00022 0.00121 0.00099 -2.91517 D61 -0.92612 0.00003 -0.00019 -0.00050 -0.00069 -0.92681 D62 1.35121 -0.00013 -0.00029 -0.00046 -0.00075 1.35046 D63 -2.94598 0.00008 -0.00016 -0.00041 -0.00057 -2.94654 D64 -1.56544 -0.00017 -0.00121 -0.00009 -0.00131 -1.56675 D65 2.65501 -0.00005 -0.00107 -0.00018 -0.00125 2.65376 D66 0.61330 0.00011 -0.00108 -0.00002 -0.00110 0.61220 D67 2.80897 0.00000 0.00072 0.00030 0.00101 2.80998 D68 0.91493 0.00010 0.00073 0.00042 0.00114 0.91608 D69 -1.35541 -0.00007 0.00084 0.00054 0.00138 -1.35403 D70 1.90572 0.00025 0.00167 -0.00094 0.00073 1.90645 D71 -0.36834 0.00009 0.00172 -0.00084 0.00088 -0.36746 D72 -2.51544 0.00012 0.00179 -0.00086 0.00093 -2.51451 D73 -1.84748 -0.00009 0.00062 -0.00010 0.00052 -1.84696 D74 0.39548 0.00002 0.00085 -0.00006 0.00079 0.39628 D75 2.61669 0.00007 0.00108 0.00002 0.00110 2.61779 D76 -2.52774 -0.00007 -0.00578 -0.00724 -0.01303 -2.54077 D77 -0.55980 -0.00005 -0.00593 -0.00711 -0.01303 -0.57283 D78 1.65619 0.00002 -0.00588 -0.00722 -0.01309 1.64310 D79 2.24705 -0.00003 0.00649 0.00097 0.00746 2.25450 D80 -2.11621 0.00004 0.00631 0.00108 0.00740 -2.10882 D81 0.09769 0.00006 0.00626 0.00102 0.00727 0.10496 D82 -1.56235 -0.00011 0.00024 -0.00142 -0.00117 -1.56352 D83 2.88921 -0.00003 0.00077 -0.00121 -0.00044 2.88877 D84 0.70516 0.00001 0.00050 -0.00147 -0.00097 0.70418 Item Value Threshold Converged? Maximum Force 0.000803 0.002500 YES RMS Force 0.000150 0.001667 YES Maximum Displacement 0.017379 0.010000 NO RMS Displacement 0.002146 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534832 0.000000 3 C 2.499226 1.548027 0.000000 4 C 2.889694 2.536422 1.536411 0.000000 5 C 2.420999 2.941171 2.555985 1.541911 0.000000 6 C 3.138788 3.871055 3.309154 2.587064 1.533380 7 O 1.411269 2.395682 3.739057 4.157497 3.601942 8 O 2.460677 1.405335 2.445470 3.065934 3.606715 9 O 2.960421 2.469658 1.425571 2.361678 2.982840 10 O 3.526023 2.944653 2.362951 1.432170 2.447739 11 O 1.426045 2.453304 2.883635 2.457985 1.430572 12 O 3.893792 4.953303 4.645373 3.808899 2.433318 13 P 3.965271 5.337351 5.444590 4.902889 3.433649 14 O 4.194970 5.634947 6.014194 5.362671 3.835049 15 O 3.472704 4.850775 5.125765 5.021130 3.763088 16 O 5.554771 6.887147 6.842980 6.193421 4.757188 17 P 2.632198 3.927074 5.125086 5.375132 4.444177 18 O 3.789009 4.733505 6.143732 6.597644 5.861313 19 O 3.047687 4.337756 5.318983 5.739075 4.804136 20 O 3.387693 4.789500 5.804088 5.657862 4.462379 21 H 1.096479 2.166896 2.772290 3.292662 2.727634 22 H 2.136835 1.097963 2.172975 3.477491 3.904715 23 H 3.444602 2.160999 1.098150 2.149987 3.482080 24 H 3.846046 3.477266 2.155195 1.099153 2.171194 25 H 3.288977 3.826403 3.463131 2.149342 1.098227 26 H 4.061469 4.521491 3.610144 2.743542 2.164408 27 H 2.897831 3.647640 3.191970 2.992817 2.198098 28 H 2.730876 1.928038 2.499394 2.609848 3.189732 29 H 3.326195 2.660436 1.959996 3.218282 3.864444 30 H 4.047593 3.747933 3.218613 1.970626 2.537598 31 H 3.682480 5.156485 5.780734 5.301041 3.858167 32 H 6.059568 7.473176 7.575220 6.933676 5.443835 33 H 4.510151 5.510942 6.907727 7.220008 6.385703 34 H 3.095667 4.489862 5.214096 5.458449 4.379866 6 7 8 9 10 6 C 0.000000 7 O 4.351125 0.000000 8 O 4.857136 2.778986 0.000000 9 O 3.026704 4.278610 3.693619 0.000000 10 O 3.807989 4.492700 2.769208 3.579303 0.000000 11 O 2.468370 2.273048 3.002126 3.471792 2.982359 12 O 1.441201 4.808968 5.829057 4.420995 4.808657 13 P 2.662096 4.480615 6.228091 5.189315 5.843481 14 O 3.651550 4.322398 6.218735 6.100433 5.967135 15 O 2.976844 3.913336 5.920014 4.672477 6.090288 16 O 3.737418 6.066486 7.801629 6.439214 7.163951 17 P 4.842628 1.617592 4.383785 5.405829 5.826532 18 O 6.379494 2.457126 4.919036 6.517932 6.874112 19 O 4.735433 2.564809 5.184286 5.175878 6.512816 20 O 4.859475 2.635507 5.102677 6.162514 6.002622 21 H 2.873961 2.059609 3.380556 2.664624 4.248827 22 H 4.600210 2.680299 2.014317 2.677141 3.950989 23 H 4.297014 4.534247 2.597734 2.096227 2.493854 24 H 2.697785 5.178372 4.070151 2.513084 2.086131 25 H 2.113938 4.259374 4.204892 4.007992 2.563704 26 H 1.093169 5.350308 5.475736 3.204083 3.976868 27 H 1.089784 4.112912 4.850305 2.545427 4.332122 28 H 4.602453 3.201591 0.975275 3.870242 1.969705 29 H 3.891957 4.478977 3.888456 0.969802 4.291431 30 H 3.885497 4.946300 3.529100 4.307934 0.970227 31 H 3.954217 3.534536 5.645247 5.990438 5.802858 32 H 4.576152 6.375689 8.312415 7.246878 7.813245 33 H 6.932818 3.169538 5.569947 7.343044 7.403644 34 H 4.050465 3.010773 5.465230 4.923453 6.368618 11 12 13 14 15 11 O 0.000000 12 O 2.985809 0.000000 13 P 3.313451 1.604441 0.000000 14 O 3.338219 2.608370 1.581352 0.000000 15 O 3.399685 2.579200 1.498917 2.607181 0.000000 16 O 4.858445 2.436372 1.606197 2.484841 2.635628 17 P 3.107039 4.865901 4.015467 3.647344 3.377986 18 O 4.471624 6.464299 5.572777 5.085330 4.848981 19 O 3.744034 4.771256 3.758198 3.933307 2.615531 20 O 3.201565 4.498083 3.526630 2.620807 3.431596 21 H 2.076871 3.635931 3.583955 4.172219 2.774298 22 H 3.367528 5.696284 5.926120 6.317768 5.183692 23 H 3.845716 5.656543 6.528141 7.058375 6.218656 24 H 3.387394 3.961686 5.279014 5.926266 5.476296 25 H 1.998398 2.500031 3.612896 3.724659 4.318534 26 H 3.397418 2.025872 3.484586 4.533621 3.890540 27 H 2.738375 2.087298 2.779512 3.977085 2.521831 28 H 2.780892 5.524507 6.087929 5.999322 6.015648 29 H 4.135921 5.234953 5.835117 6.759158 5.107743 30 H 3.180975 4.663904 5.772057 5.764642 6.252992 31 H 3.001368 3.216713 2.198220 1.012905 2.712470 32 H 5.362760 3.243693 2.149677 2.467676 3.100925 33 H 4.973723 6.856570 5.871986 5.147935 5.314802 34 H 3.530412 3.947957 2.864894 3.305391 1.625976 16 17 18 19 20 16 O 0.000000 17 P 5.449302 0.000000 18 O 6.937066 1.599406 0.000000 19 O 5.034753 1.583151 2.518856 0.000000 20 O 4.811328 1.497456 2.584258 2.609441 0.000000 21 H 5.095616 2.793030 4.033848 2.592680 3.656463 22 H 7.459700 4.119131 4.679768 4.299714 5.242008 23 H 7.907890 6.024635 6.893973 6.280026 6.747743 24 H 6.375401 6.319943 7.603247 6.527778 6.560900 25 H 4.764889 4.968505 6.384062 5.507335 4.669862 26 H 4.234721 5.927682 7.451214 5.776609 5.932280 27 H 3.901850 4.560838 6.041919 4.152753 4.857202 28 H 7.613561 4.720154 5.417488 5.617291 5.172409 29 H 7.094473 5.616404 6.557554 5.264588 6.563426 30 H 6.985577 6.125069 7.240800 6.890331 6.063610 31 H 3.362159 2.738848 4.117163 3.285839 1.611893 32 H 0.971088 5.545990 6.934820 5.195199 4.738937 33 H 7.143231 2.132611 0.970994 3.167276 2.558884 34 H 4.084721 2.162887 3.409442 1.007206 2.743564 21 22 23 24 25 21 H 0.000000 22 H 2.414300 0.000000 23 H 3.789816 2.555980 0.000000 24 H 4.043722 4.291705 2.524915 0.000000 25 H 3.712053 4.858434 4.248399 2.594218 0.000000 26 H 3.798585 5.242332 4.436714 2.399533 2.518261 27 H 2.282018 4.145881 4.221599 3.160827 3.044735 28 H 3.714628 2.809344 2.652767 3.614859 3.583459 29 H 2.942854 2.458237 2.339066 3.407541 4.915343 30 H 4.775154 4.803484 3.434886 2.414901 2.224156 31 H 3.783483 5.784089 6.803744 6.021795 3.872077 32 H 5.657134 8.034952 8.651558 7.197193 5.383578 33 H 4.818842 5.554643 7.665318 8.237671 6.775414 34 H 2.461734 4.591985 6.249671 6.135576 5.053303 26 27 28 29 30 26 H 0.000000 27 H 1.772343 0.000000 28 H 5.143956 4.812547 0.000000 29 H 4.108792 3.247881 4.269707 0.000000 30 H 3.992962 4.612051 2.632909 5.102865 0.000000 31 H 4.950107 4.157238 5.513579 6.567418 5.694191 32 H 5.142651 4.738899 8.133664 7.876567 7.598931 33 H 8.017106 6.692894 5.970535 7.445408 7.672706 34 H 5.067184 3.468886 5.775684 5.133397 6.673516 31 32 33 34 31 H 0.000000 32 H 3.317608 0.000000 33 H 4.154659 7.018489 0.000000 34 H 2.879411 4.311786 3.961677 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986293 0.791591 0.288231 2 6 0 2.502557 0.934523 0.478553 3 6 0 3.094859 -0.471477 0.740715 4 6 0 2.689485 -1.446530 -0.375305 5 6 0 1.169338 -1.439643 -0.633359 6 6 0 0.351945 -2.281734 0.353558 7 8 0 0.454919 2.046739 -0.077725 8 8 0 3.145061 1.577525 -0.593224 9 8 0 2.606406 -1.045732 1.950631 10 8 0 3.402991 -1.012450 -1.538746 11 8 0 0.666771 -0.107410 -0.771631 12 8 0 -0.951714 -2.550307 -0.199075 13 15 0 -2.193632 -1.565075 0.048288 14 8 0 -2.555506 -0.807477 -1.291774 15 8 0 -2.000349 -0.694561 1.253112 16 8 0 -3.360252 -2.664405 0.149973 17 15 0 -1.140594 2.309035 -0.031417 18 8 0 -1.147472 3.908300 -0.011357 19 8 0 -1.623750 1.888561 1.416384 20 8 0 -1.922394 1.732852 -1.171231 21 1 0 0.525830 0.451858 1.223550 22 1 0 2.663467 1.565415 1.362638 23 1 0 4.189916 -0.389183 0.744146 24 1 0 3.007372 -2.458858 -0.088460 25 1 0 0.994231 -1.886319 -1.621246 26 1 0 0.819033 -3.261858 0.480857 27 1 0 0.259054 -1.811894 1.332461 28 1 0 3.185570 0.933454 -1.324450 29 1 0 2.896684 -0.490094 2.690578 30 1 0 3.075813 -1.506884 -2.306750 31 1 0 -2.274230 0.165504 -1.304772 32 1 0 -4.187189 -2.321128 -0.225990 33 1 0 -1.745221 4.241739 -0.700083 34 1 0 -1.881486 0.915384 1.447398 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3557607 0.2800783 0.1877538 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2356.8699041478 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) SCF Done: E(RB+HF-LYP) = -1822.60834210 A.U. after 8 cycles Convg = 0.4828D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000697120 RMS 0.000129877 Step number 60 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.78D+00 RLast= 2.99D-02 DXMaxT set to 1.02D-01 Eigenvalues --- 0.00076 0.00155 0.00301 0.00403 0.00599 Eigenvalues --- 0.00924 0.00940 0.01103 0.01183 0.01336 Eigenvalues --- 0.01558 0.03071 0.03670 0.03690 0.04057 Eigenvalues --- 0.04593 0.04768 0.04995 0.05145 0.05418 Eigenvalues --- 0.05747 0.05988 0.06144 0.06635 0.06687 Eigenvalues --- 0.07038 0.07300 0.07362 0.07673 0.09189 Eigenvalues --- 0.09996 0.10838 0.11719 0.11887 0.13378 Eigenvalues --- 0.13632 0.14750 0.14820 0.15285 0.15760 Eigenvalues --- 0.15974 0.16084 0.16114 0.16437 0.16468 Eigenvalues --- 0.16592 0.17243 0.17372 0.18056 0.18536 Eigenvalues --- 0.19298 0.20356 0.21117 0.22925 0.23288 Eigenvalues --- 0.24350 0.25582 0.26553 0.27003 0.27365 Eigenvalues --- 0.27898 0.29129 0.31601 0.34142 0.34306 Eigenvalues --- 0.34341 0.34390 0.34404 0.34419 0.34806 Eigenvalues --- 0.36210 0.38424 0.41393 0.41730 0.42666 Eigenvalues --- 0.45235 0.51016 0.51430 0.51647 0.51997 Eigenvalues --- 0.58417 0.63947 0.67125 0.77111 0.77599 Eigenvalues --- 0.80973 0.86701 0.88844 0.89803 0.97826 Eigenvalues --- 1.00174 1.00620 1.02262 1.13667 1.69267 Eigenvalues --- 5.883941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.01147 -0.47927 -0.25893 -0.83045 0.55718 Cosine: 0.992 > 0.500 Length: 1.014 GDIIS step was calculated using 5 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.00362216 RMS(Int)= 0.00002630 Iteration 2 RMS(Cart)= 0.00002872 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90041 -0.00003 0.00001 -0.00009 -0.00008 2.90033 R2 2.66691 0.00012 -0.00012 0.00019 0.00007 2.66698 R3 2.69484 0.00024 -0.00002 -0.00021 -0.00023 2.69460 R4 2.07204 0.00001 0.00004 0.00002 0.00005 2.07210 R5 2.92535 -0.00010 -0.00005 -0.00002 -0.00007 2.92528 R6 2.65570 -0.00002 0.00008 -0.00008 -0.00000 2.65570 R7 2.07485 -0.00000 0.00002 -0.00001 0.00001 2.07486 R8 2.90340 -0.00009 -0.00007 0.00006 -0.00001 2.90338 R9 2.69394 0.00002 -0.00005 0.00011 0.00006 2.69400 R10 2.07520 -0.00000 0.00000 -0.00002 -0.00002 2.07519 R11 2.91379 0.00004 0.00029 -0.00007 0.00022 2.91401 R12 2.70641 -0.00000 -0.00026 0.00000 -0.00026 2.70615 R13 2.07710 -0.00000 -0.00000 0.00002 0.00001 2.07711 R14 2.89767 0.00008 -0.00012 -0.00007 -0.00019 2.89748 R15 2.70339 0.00029 0.00013 0.00015 0.00028 2.70367 R16 2.07535 -0.00001 -0.00009 -0.00002 -0.00012 2.07523 R17 2.72348 0.00009 0.00027 0.00000 0.00027 2.72374 R18 2.06579 0.00000 0.00002 0.00002 0.00003 2.06583 R19 2.05939 -0.00001 -0.00007 -0.00001 -0.00007 2.05932 R20 3.05681 0.00004 -0.00027 0.00013 -0.00014 3.05666 R21 1.84300 0.00000 -0.00003 -0.00003 -0.00006 1.84294 R22 1.83266 0.00001 0.00002 0.00002 0.00004 1.83270 R23 1.83346 0.00000 -0.00002 0.00001 -0.00001 1.83345 R24 3.03195 -0.00021 0.00057 -0.00038 0.00019 3.03215 R25 2.98832 0.00012 0.00017 0.00023 0.00041 2.98873 R26 2.83254 0.00001 0.00005 0.00001 0.00006 2.83260 R27 3.03527 -0.00004 0.00003 0.00003 0.00005 3.03532 R28 1.91411 -0.00002 -0.00060 0.00007 -0.00053 1.91359 R29 1.83509 0.00003 0.00006 0.00004 0.00009 1.83519 R30 3.02244 0.00005 -0.00002 0.00017 0.00015 3.02259 R31 2.99172 0.00018 0.00055 0.00035 0.00091 2.99263 R32 2.82978 -0.00012 -0.00027 -0.00003 -0.00030 2.82948 R33 1.83491 0.00002 0.00006 0.00001 0.00007 1.83498 R34 1.90334 0.00005 -0.00040 0.00014 -0.00026 1.90309 A1 1.89790 -0.00047 -0.00035 0.00008 -0.00027 1.89762 A2 1.95220 -0.00001 -0.00031 -0.00006 -0.00037 1.95183 A3 1.91553 0.00004 0.00027 -0.00011 0.00016 1.91569 A4 1.85833 0.00033 0.00062 -0.00017 0.00045 1.85878 A5 1.91627 0.00014 -0.00025 0.00019 -0.00006 1.91621 A6 1.92256 -0.00003 0.00002 0.00007 0.00009 1.92266 A7 1.89063 0.00009 0.00016 -0.00020 -0.00004 1.89059 A8 1.98198 -0.00004 -0.00022 0.00011 -0.00011 1.98187 A9 1.87354 -0.00001 0.00012 0.00007 0.00019 1.87372 A10 1.94958 -0.00002 0.00006 -0.00005 0.00001 1.94959 A11 1.90651 -0.00003 0.00005 0.00012 0.00017 1.90668 A12 1.85895 0.00001 -0.00017 -0.00003 -0.00020 1.85875 A13 1.93097 -0.00003 -0.00005 0.00001 -0.00005 1.93093 A14 1.95897 0.00004 0.00010 -0.00007 0.00003 1.95900 A15 1.89021 -0.00003 0.00012 -0.00002 0.00010 1.89031 A16 1.84466 -0.00000 -0.00011 0.00005 -0.00005 1.84460 A17 1.88907 0.00001 -0.00004 -0.00002 -0.00006 1.88901 A18 1.94895 -0.00000 -0.00003 0.00005 0.00002 1.94897 A19 1.95935 0.00012 -0.00001 0.00004 0.00003 1.95939 A20 1.84033 -0.00004 -0.00013 0.00026 0.00013 1.84046 A21 1.89508 -0.00002 -0.00004 -0.00005 -0.00009 1.89499 A22 1.93249 -0.00001 -0.00002 -0.00019 -0.00021 1.93228 A23 1.91019 -0.00006 -0.00002 -0.00012 -0.00014 1.91005 A24 1.92524 0.00002 0.00022 0.00008 0.00030 1.92554 A25 1.99915 -0.00027 -0.00020 0.00013 -0.00007 1.99908 A26 1.94624 -0.00011 -0.00019 0.00014 -0.00005 1.94619 A27 1.88170 0.00002 -0.00004 -0.00011 -0.00014 1.88156 A28 1.96748 0.00039 0.00027 -0.00016 0.00011 1.96759 A29 1.84481 0.00001 0.00019 0.00003 0.00023 1.84504 A30 1.80885 -0.00001 -0.00001 -0.00006 -0.00007 1.80878 A31 1.91530 0.00046 0.00007 -0.00040 -0.00034 1.91497 A32 1.91725 -0.00016 -0.00017 0.00010 -0.00006 1.91719 A33 1.96796 -0.00004 0.00030 0.00006 0.00037 1.96833 A34 1.83804 -0.00030 -0.00007 0.00009 0.00001 1.83805 A35 1.92589 -0.00003 -0.00002 0.00013 0.00011 1.92600 A36 1.89480 0.00004 -0.00014 0.00002 -0.00012 1.89469 A37 2.10386 0.00070 0.00027 -0.00041 -0.00014 2.10372 A38 1.86360 -0.00003 0.00031 -0.00020 0.00012 1.86371 A39 1.89042 0.00002 -0.00014 0.00019 0.00005 1.89047 A40 1.89714 0.00002 -0.00000 0.00010 0.00010 1.89724 A41 2.02253 -0.00006 -0.00042 -0.00011 -0.00053 2.02200 A42 2.12542 0.00061 -0.00115 0.00005 -0.00111 2.12432 A43 1.91843 0.00007 0.00023 -0.00017 0.00006 1.91849 A44 1.96139 0.00000 0.00065 0.00004 0.00069 1.96208 A45 1.72307 -0.00016 -0.00155 0.00016 -0.00138 1.72169 A46 2.01798 0.00006 -0.00067 -0.00012 -0.00079 2.01718 A47 1.78783 -0.00006 0.00077 -0.00016 0.00061 1.78844 A48 2.02669 0.00006 0.00047 0.00027 0.00074 2.02743 A49 1.99054 0.00007 -0.00051 -0.00059 -0.00109 1.98945 A50 1.93056 0.00005 0.00095 -0.00010 0.00085 1.93141 A51 1.73832 -0.00003 -0.00115 -0.00018 -0.00133 1.73699 A52 1.85890 0.00004 0.00016 -0.00036 -0.00020 1.85870 A53 2.01615 -0.00001 0.00056 0.00040 0.00095 2.01710 A54 1.82636 -0.00005 0.00013 0.00038 0.00051 1.82687 A55 1.97365 -0.00006 0.00081 -0.00017 0.00064 1.97428 A56 2.02035 0.00009 -0.00061 -0.00008 -0.00069 2.01966 A57 1.91465 -0.00000 0.00075 -0.00028 0.00047 1.91512 A58 1.94215 0.00001 -0.00060 -0.00006 -0.00066 1.94149 D1 -3.04470 -0.00009 -0.00083 -0.00047 -0.00130 -3.04600 D2 -0.86814 -0.00007 -0.00078 -0.00060 -0.00139 -0.86953 D3 1.18176 -0.00009 -0.00104 -0.00054 -0.00157 1.18019 D4 -0.99735 0.00002 -0.00047 -0.00066 -0.00113 -0.99848 D5 1.17921 0.00003 -0.00042 -0.00080 -0.00122 1.17798 D6 -3.05408 0.00002 -0.00068 -0.00073 -0.00141 -3.05548 D7 1.14203 0.00001 -0.00047 -0.00068 -0.00115 1.14088 D8 -2.96460 0.00002 -0.00042 -0.00082 -0.00124 -2.96584 D9 -0.91470 0.00001 -0.00068 -0.00075 -0.00143 -0.91612 D10 -2.90304 0.00008 -0.00047 -0.00038 -0.00085 -2.90389 D11 1.27390 0.00016 -0.00027 -0.00025 -0.00052 1.27338 D12 -0.80704 -0.00007 -0.00051 -0.00035 -0.00086 -0.80790 D13 1.02313 -0.00006 0.00100 0.00036 0.00136 1.02449 D14 3.09412 -0.00043 0.00078 0.00032 0.00110 3.09522 D15 -1.11223 -0.00009 0.00085 0.00049 0.00134 -1.11089 D16 0.94462 -0.00001 -0.00018 0.00028 0.00010 0.94471 D17 -1.11120 -0.00002 -0.00008 0.00026 0.00018 -1.11102 D18 3.01237 -0.00002 -0.00019 0.00024 0.00005 3.01243 D19 -1.25105 -0.00001 -0.00006 0.00032 0.00026 -1.25079 D20 2.97632 -0.00001 0.00004 0.00030 0.00034 2.97666 D21 0.81671 -0.00002 -0.00007 0.00029 0.00022 0.81692 D22 2.98016 0.00001 0.00008 0.00031 0.00039 2.98055 D23 0.92435 0.00000 0.00018 0.00029 0.00047 0.92482 D24 -1.23527 -0.00000 0.00007 0.00028 0.00035 -1.23492 D25 -1.30704 -0.00002 0.00194 0.00215 0.00409 -1.30295 D26 0.83742 0.00006 0.00203 0.00193 0.00396 0.84138 D27 2.91778 0.00001 0.00202 0.00203 0.00405 2.92183 D28 -0.89294 -0.00007 0.00031 0.00025 0.00056 -0.89238 D29 1.21278 -0.00004 0.00020 0.00020 0.00041 1.21319 D30 -3.00722 -0.00005 0.00037 0.00041 0.00078 -3.00644 D31 1.23164 -0.00003 0.00034 0.00020 0.00054 1.23217 D32 -2.94583 -0.00001 0.00023 0.00016 0.00038 -2.94545 D33 -0.88265 -0.00001 0.00039 0.00036 0.00076 -0.88189 D34 -2.96138 -0.00003 0.00022 0.00028 0.00050 -2.96088 D35 -0.85566 -0.00001 0.00011 0.00023 0.00035 -0.85532 D36 1.20752 -0.00001 0.00028 0.00044 0.00072 1.20824 D37 -1.10385 0.00002 0.00445 0.00083 0.00528 -1.09857 D38 3.07291 0.00003 0.00453 0.00083 0.00536 3.07827 D39 1.02259 0.00001 0.00465 0.00080 0.00545 1.02804 D40 -1.40888 -0.00013 0.00034 -0.00055 -0.00021 -1.40909 D41 0.85188 0.00008 0.00037 -0.00053 -0.00016 0.85172 D42 2.82643 0.00002 0.00024 -0.00059 -0.00035 2.82608 D43 2.82267 -0.00014 0.00052 -0.00077 -0.00025 2.82242 D44 -1.19975 0.00006 0.00056 -0.00076 -0.00020 -1.19995 D45 0.77480 0.00000 0.00042 -0.00081 -0.00039 0.77441 D46 0.69669 -0.00012 0.00027 -0.00067 -0.00040 0.69630 D47 2.95746 0.00008 0.00030 -0.00065 -0.00035 2.95710 D48 -1.35118 0.00002 0.00017 -0.00071 -0.00054 -1.35172 D49 -2.98607 -0.00009 -0.00784 -0.00317 -0.01102 -2.99709 D50 -0.86285 0.00002 -0.00794 -0.00307 -0.01101 -0.87387 D51 1.25427 -0.00005 -0.00783 -0.00330 -0.01113 1.24314 D52 -2.82955 0.00030 0.00105 0.00046 0.00151 -2.82804 D53 -0.81667 0.00011 0.00090 0.00039 0.00129 -0.81538 D54 1.29920 0.00002 0.00081 0.00054 0.00135 1.30054 D55 1.20345 0.00035 0.00125 0.00029 0.00154 1.20499 D56 -3.06686 0.00016 0.00110 0.00023 0.00133 -3.06553 D57 -0.95099 0.00007 0.00101 0.00037 0.00138 -0.94961 D58 -0.76073 0.00017 0.00102 0.00041 0.00144 -0.75929 D59 1.25215 -0.00002 0.00088 0.00035 0.00123 1.25338 D60 -2.91517 -0.00011 0.00079 0.00050 0.00128 -2.91389 D61 -0.92681 0.00004 -0.00100 0.00024 -0.00076 -0.92758 D62 1.35046 -0.00010 -0.00121 0.00040 -0.00081 1.34965 D63 -2.94654 0.00007 -0.00087 0.00033 -0.00053 -2.94708 D64 -1.56675 -0.00019 -0.00157 -0.00211 -0.00367 -1.57042 D65 2.65376 -0.00006 -0.00137 -0.00207 -0.00344 2.65032 D66 0.61220 0.00007 -0.00115 -0.00221 -0.00336 0.60883 D67 2.80998 0.00001 0.00172 0.00017 0.00189 2.81187 D68 0.91608 0.00006 0.00196 -0.00007 0.00188 0.91796 D69 -1.35403 -0.00009 0.00221 0.00004 0.00225 -1.35178 D70 1.90645 0.00019 0.00144 0.00167 0.00311 1.90955 D71 -0.36746 0.00006 0.00162 0.00195 0.00357 -0.36390 D72 -2.51451 0.00008 0.00169 0.00152 0.00321 -2.51130 D73 -1.84696 -0.00009 0.00038 0.00136 0.00173 -1.84523 D74 0.39628 0.00002 0.00092 0.00116 0.00208 0.39836 D75 2.61779 0.00009 0.00169 0.00130 0.00299 2.62078 D76 -2.54077 -0.00004 -0.01828 0.00113 -0.01715 -2.55791 D77 -0.57283 -0.00003 -0.01831 0.00096 -0.01734 -0.59018 D78 1.64310 0.00003 -0.01827 0.00085 -0.01741 1.62569 D79 2.25450 -0.00001 0.01225 0.00343 0.01568 2.27018 D80 -2.10882 0.00001 0.01206 0.00309 0.01515 -2.09366 D81 0.10496 0.00005 0.01190 0.00316 0.01506 0.12002 D82 -1.56352 -0.00007 -0.00044 -0.00184 -0.00228 -1.56581 D83 2.88877 -0.00003 0.00071 -0.00166 -0.00095 2.88783 D84 0.70418 0.00002 -0.00002 -0.00168 -0.00170 0.70248 Item Value Threshold Converged? Maximum Force 0.000697 0.002500 YES RMS Force 0.000130 0.001667 YES Maximum Displacement 0.022298 0.010000 NO RMS Displacement 0.003628 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534788 0.000000 3 C 2.499123 1.547989 0.000000 4 C 2.889588 2.536344 1.536404 0.000000 5 C 2.420617 2.940882 2.556103 1.542025 0.000000 6 C 3.137947 3.870652 3.309266 2.587018 1.533282 7 O 1.411308 2.395443 3.738919 4.157916 3.602119 8 O 2.460552 1.405335 2.445447 3.065709 3.605956 9 O 2.960262 2.469676 1.425602 2.361647 2.983230 10 O 3.526356 2.944898 2.362953 1.432034 2.447551 11 O 1.425922 2.452863 2.883711 2.458161 1.430720 12 O 3.894111 4.953604 4.645799 3.808593 2.433064 13 P 3.967198 5.339088 5.445863 4.903799 3.434699 14 O 4.199083 5.639177 6.018167 5.366643 3.838703 15 O 3.473864 4.851917 5.126515 5.021433 3.763361 16 O 5.556247 6.887887 6.842351 6.192228 4.756727 17 P 2.632059 3.926859 5.124810 5.375081 4.443797 18 O 3.788143 4.732205 6.142516 6.596703 5.860244 19 O 3.048387 4.338196 5.319222 5.739594 4.804687 20 O 3.387296 4.789283 5.803750 5.657771 4.461685 21 H 1.096507 2.166996 2.771758 3.291777 2.726621 22 H 2.136941 1.097966 2.173069 3.477538 3.904715 23 H 3.444553 2.161037 1.098141 2.149928 3.482123 24 H 3.845598 3.477114 2.155125 1.099161 2.171196 25 H 3.288671 3.825971 3.463052 2.149288 1.098165 26 H 4.060196 4.520408 3.609313 2.742890 2.164290 27 H 2.896753 3.647741 3.193097 2.993619 2.198238 28 H 2.728916 1.928093 2.501054 2.610610 3.187970 29 H 3.322407 2.658177 1.960071 3.218448 3.863273 30 H 4.054526 3.752616 3.219332 1.970568 2.541785 31 H 3.685998 5.160177 5.783892 5.304049 3.860405 32 H 6.062637 7.475997 7.577173 6.937935 5.449213 33 H 4.513800 5.515854 6.912114 7.225325 6.389557 34 H 3.097367 4.491507 5.215742 5.460125 4.381453 6 7 8 9 10 6 C 0.000000 7 O 4.350441 0.000000 8 O 4.856362 2.779190 0.000000 9 O 3.027193 4.278059 3.693670 0.000000 10 O 3.807656 4.493977 2.769389 3.579207 0.000000 11 O 2.468499 2.273363 3.000895 3.472313 2.982322 12 O 1.441344 4.809605 5.828562 4.422095 4.807797 13 P 2.661490 4.483155 6.229644 5.190252 5.844697 14 O 3.652750 4.327204 6.223080 6.103574 5.971846 15 O 2.975852 3.914522 5.920954 4.673050 6.090881 16 O 3.734980 6.069601 7.802463 6.437913 7.163334 17 P 4.841350 1.617517 4.383742 5.405260 5.827215 18 O 6.378036 2.455752 4.917636 6.516767 6.873690 19 O 4.735010 2.564939 5.184921 5.175674 6.513979 20 O 4.857400 2.636101 5.102827 6.161637 6.003549 21 H 2.872282 2.059620 3.380655 2.663906 4.248457 22 H 4.600262 2.679411 2.014175 2.677503 3.951147 23 H 4.297177 4.534168 2.597889 2.096262 2.493711 24 H 2.697474 5.178431 4.070140 2.512616 2.086232 25 H 2.113983 4.259900 4.203842 4.008244 2.563195 26 H 1.093188 5.349375 5.474559 3.203208 3.976164 27 H 1.089745 4.111316 4.850076 2.547217 4.332573 28 H 4.600869 3.199492 0.975243 3.871491 1.971457 29 H 3.890719 4.474156 3.887196 0.969826 4.291855 30 H 3.887470 4.955878 3.534428 4.307767 0.970222 31 H 3.953795 3.539277 5.649321 5.992600 5.806941 32 H 4.576897 6.380238 8.317394 7.245512 7.820223 33 H 6.933391 3.174096 5.577515 7.344995 7.411737 34 H 4.051108 3.011505 5.466723 4.924857 6.370662 11 12 13 14 15 11 O 0.000000 12 O 2.986518 0.000000 13 P 3.316201 1.604543 0.000000 14 O 3.343335 2.608689 1.581569 0.000000 15 O 3.401353 2.579904 1.498947 2.606740 0.000000 16 O 4.860664 2.435024 1.606225 2.485637 2.636285 17 P 3.106985 4.866112 4.017601 3.650595 3.378882 18 O 4.470573 6.464516 5.575282 5.088566 4.850597 19 O 3.745319 4.772902 3.760816 3.936062 2.617249 20 O 3.201315 4.496894 3.527381 2.622963 3.430587 21 H 2.076850 3.636019 3.585139 4.175066 2.775213 22 H 3.367326 5.697271 5.928228 6.321906 5.185376 23 H 3.845605 5.656806 6.529356 7.062460 6.219418 24 H 3.387493 3.960837 5.278828 5.929221 5.475628 25 H 1.998426 2.499267 3.614058 3.728639 4.318848 26 H 3.397493 2.026016 3.483642 4.534931 3.889051 27 H 2.738255 2.087473 2.777578 3.976593 2.519391 28 H 2.777296 5.522123 6.087119 6.000935 6.014329 29 H 4.133573 5.234059 5.832897 6.758803 5.104552 30 H 3.188645 4.666344 5.778763 5.776704 6.259083 31 H 3.005327 3.215490 2.197480 1.012627 2.711000 32 H 5.369877 3.247174 2.150317 2.474797 3.095319 33 H 4.978055 6.857489 5.872847 5.150676 5.312702 34 H 3.532705 3.950349 2.867391 3.307018 1.628040 16 17 18 19 20 16 O 0.000000 17 P 5.453272 0.000000 18 O 6.942038 1.599485 0.000000 19 O 5.038953 1.583630 2.519794 0.000000 20 O 4.814734 1.497296 2.584737 2.609150 0.000000 21 H 5.096188 2.793131 4.033933 2.593579 3.655658 22 H 7.460974 4.118761 4.678240 4.300035 5.241616 23 H 7.907032 6.024443 6.892701 6.280281 6.747595 24 H 6.372471 6.319437 7.602031 6.527618 6.560292 25 H 4.764768 4.968451 6.383210 5.508250 4.669696 26 H 4.231151 5.926315 7.449558 5.775725 5.930513 27 H 3.898367 4.558316 6.039529 4.150830 4.853594 28 H 7.611981 4.717214 5.413260 5.615620 5.169344 29 H 7.090512 5.611251 6.551794 5.259318 6.558307 30 H 6.989548 6.134538 7.249451 6.899041 6.074018 31 H 3.362843 2.742084 4.120440 3.288008 1.614262 32 H 0.971138 5.549733 6.939161 5.194362 4.745332 33 H 7.145676 2.133029 0.971029 3.162639 2.560951 34 H 4.088372 2.162766 3.409758 1.007069 2.741990 21 22 23 24 25 21 H 0.000000 22 H 2.415096 0.000000 23 H 3.789449 2.556029 0.000000 24 H 4.042208 4.291681 2.525068 0.000000 25 H 3.711174 4.858229 4.248180 2.594281 0.000000 26 H 3.796192 5.241548 4.435977 2.398511 2.518797 27 H 2.279926 4.146521 4.222931 3.161483 3.044775 28 H 3.713100 2.809579 2.655841 3.616402 3.581094 29 H 2.938114 2.455863 2.341026 3.408540 4.914383 30 H 4.780150 4.807520 3.433357 2.410950 2.228484 31 H 3.785643 5.787676 6.807130 6.023764 3.874514 32 H 5.656597 8.036294 8.653712 7.199682 5.392281 33 H 4.820319 5.558064 7.670553 8.242104 6.780308 34 H 2.463695 4.593721 6.251325 6.136564 5.055030 26 27 28 29 30 26 H 0.000000 27 H 1.772252 0.000000 28 H 5.142776 4.811643 0.000000 29 H 4.107417 3.247102 4.270306 0.000000 30 H 3.992158 4.614801 2.639246 5.103230 0.000000 31 H 4.949891 4.155284 5.514581 6.565862 5.706540 32 H 5.142926 4.734709 8.137685 7.870781 7.613019 33 H 8.017860 6.690992 5.975640 7.442223 7.690594 34 H 5.067414 3.468042 5.774906 5.129997 6.682414 31 32 33 34 31 H 0.000000 32 H 3.322953 0.000000 33 H 4.158054 7.020504 0.000000 34 H 2.879856 4.309061 3.956644 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.987601 0.790844 0.287824 2 6 0 2.503975 0.931826 0.478368 3 6 0 3.094250 -0.474822 0.741401 4 6 0 2.687826 -1.449819 -0.374277 5 6 0 1.167751 -1.440378 -0.633359 6 6 0 0.348380 -2.280607 0.353353 7 8 0 0.458090 2.047082 -0.077243 8 8 0 3.147444 1.573284 -0.593755 9 8 0 2.604584 -1.047889 1.951427 10 8 0 3.402552 -1.017789 -1.537565 11 8 0 0.667629 -0.107165 -0.772577 12 8 0 -0.954697 -2.548672 -0.201268 13 15 0 -2.196435 -1.563527 0.047996 14 8 0 -2.560457 -0.805704 -1.291613 15 8 0 -2.002130 -0.692196 1.252101 16 8 0 -3.361297 -2.664626 0.151111 17 15 0 -1.137098 2.311073 -0.032010 18 8 0 -1.140189 3.910445 -0.013222 19 8 0 -1.621338 1.891989 1.416356 20 8 0 -1.920062 1.735015 -1.170879 21 1 0 0.526468 0.451109 1.222845 22 1 0 2.665764 1.563202 1.361951 23 1 0 4.189418 -0.394154 0.745090 24 1 0 3.003538 -2.462548 -0.086419 25 1 0 0.992694 -1.887017 -1.621204 26 1 0 0.814501 -3.260995 0.482310 27 1 0 0.254356 -1.809902 1.331688 28 1 0 3.183868 0.930032 -1.325874 29 1 0 2.891270 -0.489690 2.690877 30 1 0 3.081944 -1.519239 -2.303782 31 1 0 -2.277559 0.166519 -1.304512 32 1 0 -4.193637 -2.317711 -0.209404 33 1 0 -1.747494 4.245062 -0.693008 34 1 0 -1.881867 0.919679 1.446806 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3556064 0.2800287 0.1876813 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2356.5968015770 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) 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) = -1822.60834735 A.U. after 9 cycles Convg = 0.7199D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000331248 RMS 0.000042525 Step number 61 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.80D+00 RLast= 4.76D-02 DXMaxT set to 1.43D-01 Eigenvalues --- 0.00072 0.00153 0.00305 0.00377 0.00596 Eigenvalues --- 0.00919 0.00930 0.01109 0.01182 0.01333 Eigenvalues --- 0.01556 0.03071 0.03674 0.03689 0.04080 Eigenvalues --- 0.04589 0.04767 0.04996 0.05148 0.05418 Eigenvalues --- 0.05745 0.05995 0.06159 0.06642 0.06687 Eigenvalues --- 0.07043 0.07301 0.07364 0.07679 0.09189 Eigenvalues --- 0.10047 0.10878 0.11727 0.11892 0.13313 Eigenvalues --- 0.13741 0.14716 0.14824 0.15305 0.15741 Eigenvalues --- 0.15970 0.16058 0.16138 0.16366 0.16485 Eigenvalues --- 0.16588 0.17233 0.17405 0.18083 0.18531 Eigenvalues --- 0.19312 0.20371 0.21333 0.22945 0.23355 Eigenvalues --- 0.24151 0.25604 0.26472 0.26968 0.27352 Eigenvalues --- 0.27926 0.28890 0.31195 0.34122 0.34303 Eigenvalues --- 0.34340 0.34390 0.34404 0.34419 0.34807 Eigenvalues --- 0.36266 0.38311 0.41400 0.41732 0.42705 Eigenvalues --- 0.45577 0.51079 0.51430 0.51646 0.52047 Eigenvalues --- 0.58501 0.64194 0.67288 0.77109 0.77648 Eigenvalues --- 0.81064 0.86324 0.87612 0.88918 0.97707 Eigenvalues --- 1.00175 1.00639 1.02281 1.13943 1.67943 Eigenvalues --- 5.213541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.60677 -0.98145 -0.33864 0.59728 0.82124 DIIS coeff's: -1.42253 1.58130 -0.62561 -0.50874 0.28077 DIIS coeff's: -0.01676 -0.04838 0.02277 -0.01442 0.20985 DIIS coeff's: -0.13771 -0.12194 0.09761 0.03454 -0.03595 Cosine: 0.769 > 0.500 Length: 1.885 GDIIS step was calculated using 20 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.00249417 RMS(Int)= 0.00000898 Iteration 2 RMS(Cart)= 0.00000954 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90033 0.00001 0.00003 0.00003 0.00006 2.90039 R2 2.66698 0.00001 0.00002 -0.00003 -0.00001 2.66697 R3 2.69460 0.00006 -0.00006 0.00005 -0.00001 2.69459 R4 2.07210 0.00000 0.00006 -0.00005 0.00001 2.07210 R5 2.92528 -0.00003 0.00004 -0.00000 0.00004 2.92531 R6 2.65570 -0.00002 -0.00004 -0.00005 -0.00009 2.65561 R7 2.07486 -0.00000 -0.00001 -0.00000 -0.00001 2.07484 R8 2.90338 -0.00003 -0.00003 -0.00002 -0.00006 2.90333 R9 2.69400 -0.00000 0.00002 -0.00001 0.00001 2.69401 R10 2.07519 -0.00000 -0.00001 -0.00000 -0.00001 2.07517 R11 2.91401 0.00001 0.00001 -0.00003 -0.00002 2.91399 R12 2.70615 0.00000 0.00008 -0.00007 0.00000 2.70615 R13 2.07711 -0.00000 -0.00003 0.00003 -0.00001 2.07711 R14 2.89748 0.00003 -0.00009 0.00002 -0.00007 2.89741 R15 2.70367 0.00007 0.00019 -0.00002 0.00017 2.70384 R16 2.07523 -0.00000 -0.00003 -0.00001 -0.00004 2.07519 R17 2.72374 0.00002 0.00005 -0.00004 0.00001 2.72376 R18 2.06583 -0.00000 -0.00002 0.00001 -0.00001 2.06581 R19 2.05932 -0.00000 0.00003 -0.00000 0.00002 2.05934 R20 3.05666 0.00001 -0.00012 0.00003 -0.00009 3.05658 R21 1.84294 0.00001 0.00007 -0.00006 0.00001 1.84296 R22 1.83270 -0.00000 0.00001 -0.00001 -0.00000 1.83270 R23 1.83345 -0.00000 0.00000 -0.00001 -0.00001 1.83345 R24 3.03215 -0.00022 -0.00028 -0.00014 -0.00042 3.03173 R25 2.98873 0.00004 0.00010 0.00007 0.00017 2.98890 R26 2.83260 -0.00002 -0.00007 -0.00002 -0.00008 2.83252 R27 3.03532 -0.00006 0.00004 -0.00011 -0.00008 3.03525 R28 1.91359 0.00001 0.00007 -0.00010 -0.00003 1.91356 R29 1.83519 -0.00001 0.00000 -0.00001 -0.00000 1.83518 R30 3.02259 0.00000 0.00011 -0.00003 0.00008 3.02267 R31 2.99263 0.00006 0.00024 0.00001 0.00025 2.99288 R32 2.82948 -0.00003 -0.00001 -0.00001 -0.00002 2.82946 R33 1.83498 -0.00002 -0.00000 -0.00000 -0.00001 1.83497 R34 1.90309 -0.00001 0.00013 -0.00005 0.00008 1.90317 A1 1.89762 -0.00009 0.00006 0.00014 0.00020 1.89782 A2 1.95183 0.00000 0.00002 0.00003 0.00005 1.95187 A3 1.91569 0.00001 -0.00009 0.00001 -0.00008 1.91561 A4 1.85878 0.00006 -0.00007 -0.00003 -0.00010 1.85868 A5 1.91621 0.00002 0.00003 -0.00012 -0.00010 1.91611 A6 1.92266 -0.00000 0.00005 -0.00002 0.00003 1.92269 A7 1.89059 0.00002 -0.00017 0.00004 -0.00012 1.89046 A8 1.98187 0.00000 0.00014 0.00002 0.00016 1.98204 A9 1.87372 -0.00000 -0.00004 0.00006 0.00001 1.87374 A10 1.94959 -0.00001 0.00010 -0.00009 0.00001 1.94961 A11 1.90668 -0.00001 -0.00005 0.00008 0.00004 1.90672 A12 1.85875 0.00000 0.00001 -0.00011 -0.00010 1.85865 A13 1.93093 -0.00001 -0.00005 0.00001 -0.00004 1.93089 A14 1.95900 0.00002 -0.00005 0.00003 -0.00002 1.95898 A15 1.89031 -0.00001 0.00007 0.00002 0.00010 1.89041 A16 1.84460 -0.00001 -0.00005 -0.00003 -0.00009 1.84452 A17 1.88901 0.00001 0.00002 0.00000 0.00002 1.88903 A18 1.94897 0.00000 0.00005 -0.00003 0.00002 1.94899 A19 1.95939 0.00004 0.00006 -0.00001 0.00005 1.95943 A20 1.84046 -0.00002 -0.00001 -0.00007 -0.00008 1.84038 A21 1.89499 -0.00001 0.00005 0.00001 0.00007 1.89505 A22 1.93228 -0.00000 -0.00003 -0.00007 -0.00010 1.93218 A23 1.91005 -0.00002 -0.00003 0.00003 0.00000 1.91005 A24 1.92554 0.00001 -0.00005 0.00011 0.00006 1.92560 A25 1.99908 -0.00004 0.00019 -0.00000 0.00019 1.99927 A26 1.94619 -0.00003 -0.00014 0.00002 -0.00012 1.94607 A27 1.88156 -0.00000 -0.00002 -0.00000 -0.00002 1.88153 A28 1.96759 0.00007 -0.00007 -0.00004 -0.00012 1.96748 A29 1.84504 -0.00000 0.00007 0.00001 0.00007 1.84511 A30 1.80878 0.00001 -0.00003 0.00002 -0.00001 1.80877 A31 1.91497 0.00013 0.00009 -0.00008 0.00001 1.91498 A32 1.91719 -0.00003 0.00007 0.00006 0.00013 1.91732 A33 1.96833 -0.00002 0.00008 0.00002 0.00009 1.96842 A34 1.83805 -0.00009 -0.00008 -0.00002 -0.00010 1.83795 A35 1.92600 -0.00000 -0.00004 -0.00003 -0.00007 1.92593 A36 1.89469 0.00001 -0.00013 0.00005 -0.00008 1.89461 A37 2.10372 0.00009 -0.00049 -0.00005 -0.00054 2.10318 A38 1.86371 -0.00001 0.00008 -0.00008 0.00000 1.86372 A39 1.89047 -0.00000 0.00000 -0.00004 -0.00004 1.89043 A40 1.89724 -0.00001 0.00007 -0.00015 -0.00008 1.89716 A41 2.02200 -0.00002 -0.00010 0.00004 -0.00007 2.02194 A42 2.12432 0.00033 0.00037 0.00019 0.00055 2.12487 A43 1.91849 0.00001 0.00011 0.00007 0.00018 1.91867 A44 1.96208 0.00001 0.00000 -0.00002 -0.00002 1.96206 A45 1.72169 -0.00002 -0.00013 0.00001 -0.00011 1.72158 A46 2.01718 0.00002 -0.00015 0.00002 -0.00013 2.01705 A47 1.78844 -0.00005 -0.00015 0.00006 -0.00009 1.78835 A48 2.02743 0.00002 0.00032 -0.00014 0.00018 2.02760 A49 1.98945 0.00008 -0.00000 0.00018 0.00018 1.98963 A50 1.93141 0.00002 -0.00005 0.00008 0.00003 1.93144 A51 1.73699 0.00003 -0.00055 -0.00001 -0.00056 1.73643 A52 1.85870 -0.00004 -0.00022 -0.00009 -0.00031 1.85839 A53 2.01710 0.00001 0.00047 0.00014 0.00061 2.01771 A54 1.82687 0.00002 0.00092 0.00002 0.00094 1.82781 A55 1.97428 -0.00005 -0.00016 -0.00010 -0.00026 1.97402 A56 2.01966 0.00004 -0.00042 0.00002 -0.00040 2.01925 A57 1.91512 -0.00005 -0.00036 -0.00018 -0.00054 1.91458 A58 1.94149 0.00002 0.00007 0.00010 0.00017 1.94166 D1 -3.04600 -0.00002 -0.00025 0.00010 -0.00014 -3.04614 D2 -0.86953 -0.00002 -0.00014 0.00004 -0.00010 -0.86963 D3 1.18019 -0.00002 -0.00008 -0.00005 -0.00013 1.18006 D4 -0.99848 0.00000 -0.00028 0.00016 -0.00011 -0.99860 D5 1.17798 0.00000 -0.00017 0.00010 -0.00007 1.17791 D6 -3.05548 0.00000 -0.00011 0.00001 -0.00010 -3.05558 D7 1.14088 0.00000 -0.00026 0.00017 -0.00010 1.14078 D8 -2.96584 0.00000 -0.00016 0.00010 -0.00006 -2.96590 D9 -0.91612 0.00000 -0.00010 0.00001 -0.00008 -0.91621 D10 -2.90389 0.00002 -0.00021 0.00001 -0.00020 -2.90409 D11 1.27338 0.00003 -0.00023 -0.00008 -0.00031 1.27308 D12 -0.80790 -0.00002 -0.00026 0.00003 -0.00023 -0.80813 D13 1.02449 -0.00001 0.00028 -0.00017 0.00011 1.02461 D14 3.09522 -0.00008 0.00033 -0.00001 0.00032 3.09554 D15 -1.11089 -0.00002 0.00035 -0.00019 0.00016 -1.11073 D16 0.94471 -0.00000 0.00014 -0.00004 0.00010 0.94482 D17 -1.11102 0.00000 0.00027 -0.00003 0.00025 -1.11077 D18 3.01243 -0.00000 0.00019 -0.00002 0.00017 3.01260 D19 -1.25079 -0.00001 0.00001 -0.00004 -0.00003 -1.25082 D20 2.97666 -0.00000 0.00014 -0.00002 0.00012 2.97678 D21 0.81692 -0.00001 0.00006 -0.00002 0.00004 0.81696 D22 2.98055 -0.00000 -0.00003 0.00009 0.00007 2.98062 D23 0.92482 0.00001 0.00010 0.00011 0.00021 0.92503 D24 -1.23492 -0.00000 0.00002 0.00012 0.00013 -1.23479 D25 -1.30295 -0.00000 0.00084 0.00023 0.00106 -1.30189 D26 0.84138 0.00001 0.00080 0.00023 0.00104 0.84241 D27 2.92183 0.00000 0.00081 0.00022 0.00103 2.92285 D28 -0.89238 -0.00002 -0.00017 -0.00005 -0.00022 -0.89260 D29 1.21319 -0.00001 -0.00018 -0.00019 -0.00037 1.21282 D30 -3.00644 -0.00001 -0.00021 -0.00009 -0.00030 -3.00674 D31 1.23217 -0.00001 -0.00029 -0.00003 -0.00032 1.23185 D32 -2.94545 -0.00000 -0.00030 -0.00017 -0.00047 -2.94591 D33 -0.88189 -0.00000 -0.00033 -0.00007 -0.00040 -0.88229 D34 -2.96088 -0.00001 -0.00025 -0.00009 -0.00033 -2.96121 D35 -0.85532 -0.00000 -0.00025 -0.00022 -0.00048 -0.85579 D36 1.20824 -0.00001 -0.00029 -0.00012 -0.00041 1.20783 D37 -1.09857 -0.00000 -0.00023 0.00033 0.00010 -1.09847 D38 3.07827 0.00001 -0.00011 0.00032 0.00021 3.07848 D39 1.02804 0.00000 -0.00013 0.00036 0.00023 1.02827 D40 -1.40909 -0.00002 0.00015 0.00010 0.00025 -1.40884 D41 0.85172 0.00001 0.00008 0.00006 0.00015 0.85187 D42 2.82608 0.00000 -0.00004 0.00010 0.00006 2.82614 D43 2.82242 -0.00002 0.00013 0.00025 0.00038 2.82281 D44 -1.19995 0.00002 0.00007 0.00021 0.00028 -1.19967 D45 0.77441 0.00001 -0.00005 0.00024 0.00019 0.77460 D46 0.69630 -0.00002 0.00023 0.00013 0.00037 0.69666 D47 2.95710 0.00002 0.00017 0.00009 0.00026 2.95737 D48 -1.35172 0.00001 0.00005 0.00013 0.00018 -1.35154 D49 -2.99709 -0.00003 -0.00094 -0.00071 -0.00165 -2.99874 D50 -0.87387 0.00001 -0.00089 -0.00081 -0.00170 -0.87556 D51 1.24314 -0.00001 -0.00097 -0.00075 -0.00172 1.24142 D52 -2.82804 0.00009 0.00126 -0.00001 0.00125 -2.82679 D53 -0.81538 0.00003 0.00126 -0.00005 0.00121 -0.81417 D54 1.30054 0.00001 0.00120 0.00007 0.00127 1.30181 D55 1.20499 0.00010 0.00136 -0.00000 0.00135 1.20634 D56 -3.06553 0.00004 0.00135 -0.00004 0.00131 -3.06422 D57 -0.94961 0.00002 0.00129 0.00008 0.00137 -0.94824 D58 -0.75929 0.00006 0.00139 -0.00002 0.00138 -0.75791 D59 1.25338 0.00000 0.00139 -0.00005 0.00133 1.25471 D60 -2.91389 -0.00002 0.00133 0.00007 0.00139 -2.91249 D61 -0.92758 0.00002 -0.00009 0.00004 -0.00005 -0.92763 D62 1.34965 -0.00000 -0.00001 0.00002 0.00001 1.34966 D63 -2.94708 0.00003 0.00002 0.00002 0.00004 -2.94704 D64 -1.57042 -0.00003 0.00103 -0.00018 0.00085 -1.56957 D65 2.65032 -0.00001 0.00094 -0.00020 0.00075 2.65107 D66 0.60883 0.00003 0.00117 -0.00024 0.00093 0.60976 D67 2.81187 -0.00001 -0.00048 -0.00008 -0.00055 2.81132 D68 0.91796 -0.00003 -0.00120 -0.00007 -0.00128 0.91669 D69 -1.35178 -0.00005 -0.00081 -0.00013 -0.00094 -1.35272 D70 1.90955 0.00006 -0.00304 0.00008 -0.00297 1.90659 D71 -0.36390 0.00002 -0.00293 0.00000 -0.00293 -0.36683 D72 -2.51130 0.00001 -0.00323 0.00017 -0.00306 -2.51437 D73 -1.84523 0.00000 -0.00160 0.00073 -0.00087 -1.84610 D74 0.39836 0.00004 -0.00163 0.00078 -0.00084 0.39752 D75 2.62078 0.00004 -0.00143 0.00066 -0.00077 2.62001 D76 -2.55791 0.00001 0.00199 -0.00016 0.00183 -2.55608 D77 -0.59018 0.00000 0.00202 -0.00006 0.00197 -0.58821 D78 1.62569 0.00000 0.00192 -0.00008 0.00185 1.62753 D79 2.27018 0.00001 0.01062 0.00067 0.01129 2.28148 D80 -2.09366 -0.00001 0.01045 0.00058 0.01104 -2.08263 D81 0.12002 0.00001 0.01049 0.00056 0.01104 0.13106 D82 -1.56581 0.00001 -0.00269 -0.00023 -0.00292 -1.56872 D83 2.88783 -0.00002 -0.00235 -0.00020 -0.00255 2.88527 D84 0.70248 0.00001 -0.00258 -0.00010 -0.00267 0.69980 Item Value Threshold Converged? Maximum Force 0.000331 0.002500 YES RMS Force 0.000043 0.001667 YES Maximum Displacement 0.014033 0.010000 NO RMS Displacement 0.002494 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534823 0.000000 3 C 2.499056 1.548009 0.000000 4 C 2.889476 2.536301 1.536374 0.000000 5 C 2.420638 2.940989 2.556111 1.542015 0.000000 6 C 3.137828 3.870705 3.309293 2.587138 1.533245 7 O 1.411301 2.395635 3.738995 4.157889 3.602112 8 O 2.460672 1.405286 2.445435 3.065668 3.606136 9 O 2.959998 2.469679 1.425607 2.361551 2.982963 10 O 3.525940 2.944533 2.362863 1.432035 2.447457 11 O 1.425916 2.452924 2.883719 2.458127 1.430810 12 O 3.895087 4.954372 4.646097 3.808478 2.433046 13 P 3.969140 5.340953 5.447288 4.904009 3.434461 14 O 4.198819 5.638410 6.016964 5.364306 3.836359 15 O 3.478127 4.856661 5.130816 5.024263 3.765115 16 O 5.558381 6.890024 6.844165 6.192290 4.756241 17 P 2.631606 3.926788 5.124341 5.374340 4.442885 18 O 3.787376 4.731837 6.141895 6.596036 5.859469 19 O 3.046839 4.337257 5.317300 5.737066 4.801778 20 O 3.387812 4.789896 5.804155 5.657997 4.461855 21 H 1.096510 2.166972 2.771555 3.291591 2.726573 22 H 2.136975 1.097960 2.173108 3.477517 3.904817 23 H 3.444567 2.161122 1.098134 2.149914 3.482151 24 H 3.845585 3.477134 2.155147 1.099159 2.171188 25 H 3.288671 3.826021 3.463023 2.149246 1.098144 26 H 4.059671 4.519843 3.608558 2.742730 2.164348 27 H 2.896234 3.647990 3.193881 2.994420 2.198279 28 H 2.728562 1.928058 2.501458 2.610822 3.187956 29 H 3.322025 2.658097 1.960048 3.218356 3.862984 30 H 4.055086 3.752943 3.219323 1.970516 2.542280 31 H 3.685900 5.159753 5.783158 5.302552 3.858937 32 H 6.064546 7.477764 7.578487 6.936979 5.447708 33 H 4.516024 5.519807 6.915320 7.228904 6.392007 34 H 3.098047 4.492803 5.216059 5.459206 4.379671 6 7 8 9 10 6 C 0.000000 7 O 4.350151 0.000000 8 O 4.856455 2.779646 0.000000 9 O 3.026922 4.277852 3.693648 0.000000 10 O 3.807717 4.493666 2.768984 3.579147 0.000000 11 O 2.468446 2.273268 3.001058 3.472080 2.981988 12 O 1.441351 4.810509 5.829230 4.422206 4.807485 13 P 2.661709 4.484763 6.230907 5.192089 5.844118 14 O 3.651758 4.327012 6.221532 6.103116 5.968346 15 O 2.976868 3.917938 5.925159 4.677433 6.093159 16 O 3.735828 6.071280 7.803520 6.440848 7.162090 17 P 4.839912 1.617470 4.384161 5.404323 5.826384 18 O 6.376596 2.455167 4.918016 6.515544 6.873069 19 O 4.731168 2.564714 5.184686 5.173053 6.511664 20 O 4.857158 2.636558 5.103693 6.161661 6.003515 21 H 2.872094 2.059547 3.380693 2.663444 4.248046 22 H 4.600319 2.679578 2.014053 2.677621 3.950819 23 H 4.297176 4.534420 2.598000 2.096275 2.493825 24 H 2.697798 5.178456 4.070049 2.512732 2.086275 25 H 2.113992 4.259886 4.203991 4.007971 2.563113 26 H 1.093181 5.348852 5.474252 3.201802 3.976372 27 H 1.089757 4.110317 4.850279 2.547999 4.333088 28 H 4.600834 3.199200 0.975250 3.871765 1.971376 29 H 3.890360 4.473838 3.887136 0.969824 4.291801 30 H 3.887861 4.956720 3.534864 4.307623 0.970219 31 H 3.953094 3.539173 5.648404 5.992253 5.804537 32 H 4.577194 6.381807 8.317680 7.248416 7.817490 33 H 6.933002 3.177288 5.584380 7.345715 7.417081 34 H 4.048363 3.012815 5.468101 4.924828 6.369656 11 12 13 14 15 11 O 0.000000 12 O 2.987194 0.000000 13 P 3.316592 1.604322 0.000000 14 O 3.341421 2.608748 1.581657 0.000000 15 O 3.403603 2.579665 1.498904 2.606675 0.000000 16 O 4.860730 2.434711 1.606184 2.485584 2.636358 17 P 3.106160 4.866030 4.018166 3.650825 3.379811 18 O 4.469840 6.464491 5.575833 5.088905 4.851337 19 O 3.743002 4.770606 3.760539 3.936584 2.616793 20 O 3.201565 4.497767 3.527514 2.623083 3.430179 21 H 2.076870 3.637222 3.588150 4.176170 2.780562 22 H 3.367373 5.698219 5.930773 6.321936 5.190830 23 H 3.845690 5.656942 6.530650 7.061025 6.223777 24 H 3.387517 3.960525 5.279001 5.927026 5.478308 25 H 1.998480 2.498767 3.612467 3.725010 4.319239 26 H 3.397500 2.025943 3.483769 4.534263 3.889585 27 H 2.737701 2.087439 2.778274 3.975783 2.520756 28 H 2.776910 5.522227 6.087188 5.997913 6.017361 29 H 4.133263 5.234234 5.835096 6.758723 5.109343 30 H 3.189400 4.666309 5.778232 5.773580 6.261285 31 H 3.003991 3.216003 2.197666 1.012611 2.710922 32 H 5.369055 3.246427 2.150297 2.474087 3.096142 33 H 4.980919 6.857517 5.871080 5.149992 5.309298 34 H 3.531557 3.948235 2.866877 3.306981 1.627420 16 17 18 19 20 16 O 0.000000 17 P 5.454084 0.000000 18 O 6.942875 1.599526 0.000000 19 O 5.039971 1.583763 2.520845 0.000000 20 O 4.814389 1.497287 2.584539 2.608926 0.000000 21 H 5.099922 2.792490 4.032785 2.591428 3.656152 22 H 7.464210 4.118865 4.677803 4.299722 5.242254 23 H 7.908633 6.024241 6.892418 6.278730 6.748160 24 H 6.372622 6.318674 7.601321 6.524912 6.560513 25 H 4.762302 4.967548 6.382592 5.505364 4.669791 26 H 4.232035 5.924782 7.447958 5.771495 5.930486 27 H 3.900543 4.555805 6.036903 4.145848 4.852180 28 H 7.611537 4.716694 5.412875 5.614324 5.169284 29 H 7.094108 5.610312 6.550427 5.256978 6.558250 30 H 6.987811 6.134867 7.250137 6.897596 6.075223 31 H 3.362679 2.742280 4.120663 3.288406 1.614422 32 H 0.971136 5.551025 6.940598 5.197248 4.744625 33 H 7.142824 2.132692 0.971024 3.159075 2.560822 34 H 4.089061 2.163035 3.410447 1.007114 2.741027 21 22 23 24 25 21 H 0.000000 22 H 2.415097 0.000000 23 H 3.789264 2.556096 0.000000 24 H 4.042161 4.291757 2.524945 0.000000 25 H 3.711138 4.858277 4.248188 2.594171 0.000000 26 H 3.795348 5.240807 4.435167 2.398500 2.519463 27 H 2.279216 4.146795 4.223782 3.162861 3.044716 28 H 3.712806 2.809571 2.656674 3.616632 3.580986 29 H 2.937473 2.455890 2.341089 3.408664 4.914096 30 H 4.780554 4.807782 3.433207 2.410303 2.229056 31 H 3.786541 5.787813 6.806294 6.022407 3.872282 32 H 5.660637 8.039567 8.654743 7.198830 5.388286 33 H 4.819943 5.561075 7.674830 8.245141 6.783507 34 H 2.464632 4.595966 6.251946 6.135478 5.052711 26 27 28 29 30 26 H 0.000000 27 H 1.772207 0.000000 28 H 5.142696 4.811773 0.000000 29 H 4.105895 3.247602 4.270603 0.000000 30 H 3.992639 4.615553 2.639867 5.103123 0.000000 31 H 4.949485 4.154186 5.512351 6.565730 5.704902 32 H 5.143267 4.736731 8.136020 7.874643 7.609572 33 H 8.017619 6.688291 5.982122 7.442416 7.697442 34 H 5.064370 3.464651 5.774991 5.130542 6.681837 31 32 33 34 31 H 0.000000 32 H 3.322240 0.000000 33 H 4.157692 7.017419 0.000000 34 H 2.879588 4.311404 3.952453 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.989215 0.790691 0.287541 2 6 0 2.505947 0.929840 0.476859 3 6 0 3.094384 -0.477442 0.740734 4 6 0 2.685857 -1.452747 -0.373865 5 6 0 1.165615 -1.441597 -0.631838 6 6 0 0.345654 -2.279665 0.356163 7 8 0 0.460822 2.047223 -0.078110 8 8 0 3.149656 1.569470 -0.596146 9 8 0 2.604486 -1.048833 1.951464 10 8 0 3.400136 -1.022324 -1.538025 11 8 0 0.667223 -0.107727 -0.771893 12 8 0 -0.957539 -2.547867 -0.198137 13 15 0 -2.198769 -1.561627 0.047894 14 8 0 -2.559156 -0.803652 -1.292716 15 8 0 -2.006447 -0.690150 1.252158 16 8 0 -3.364775 -2.661699 0.148383 17 15 0 -1.134138 2.312113 -0.031825 18 8 0 -1.135422 3.911531 -0.013274 19 8 0 -1.617393 1.892317 1.416809 20 8 0 -1.918902 1.737130 -1.169986 21 1 0 0.528400 0.452320 1.223217 22 1 0 2.669226 1.561788 1.359752 23 1 0 4.189667 -0.398428 0.743764 24 1 0 3.000533 -2.465673 -0.085576 25 1 0 0.989298 -1.888827 -1.619167 26 1 0 0.811035 -3.260167 0.486858 27 1 0 0.251747 -1.807341 1.333742 28 1 0 3.183879 0.925874 -1.328079 29 1 0 2.892252 -0.490364 2.690288 30 1 0 3.079327 -1.525007 -2.303345 31 1 0 -2.276150 0.168530 -1.304995 32 1 0 -4.195539 -2.314752 -0.215712 33 1 0 -1.750613 4.246148 -0.685925 34 1 0 -1.880992 0.920762 1.446373 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3556254 0.2799904 0.1876710 336 basis functions, 664 primitive gaussians, 336 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2356.5706374544 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) SCF Done: E(RB+HF-LYP) = -1822.60834922 A.U. after 8 cycles Convg = 0.3446D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000217444 RMS 0.000042793 Step number 62 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.54D+01 RLast= 2.17D-02 DXMaxT set to 1.43D-01 Eigenvalues --- 0.00076 0.00152 0.00323 0.00361 0.00599 Eigenvalues --- 0.00888 0.00927 0.01088 0.01186 0.01349 Eigenvalues --- 0.01527 0.03065 0.03375 0.03669 0.03991 Eigenvalues --- 0.04590 0.04767 0.04985 0.05148 0.05417 Eigenvalues --- 0.05734 0.05994 0.06125 0.06600 0.06689 Eigenvalues --- 0.07031 0.07327 0.07369 0.07694 0.09176 Eigenvalues --- 0.09743 0.10697 0.11698 0.11893 0.13238 Eigenvalues --- 0.13486 0.14709 0.14861 0.15284 0.15725 Eigenvalues --- 0.15953 0.16047 0.16089 0.16363 0.16523 Eigenvalues --- 0.16572 0.17176 0.17348 0.18035 0.18526 Eigenvalues --- 0.19321 0.20322 0.21221 0.22857 0.23298 Eigenvalues --- 0.24124 0.25576 0.26388 0.27003 0.27433 Eigenvalues --- 0.27880 0.29047 0.30974 0.34109 0.34300 Eigenvalues --- 0.34340 0.34390 0.34404 0.34419 0.34800 Eigenvalues --- 0.36088 0.38170 0.41383 0.41737 0.42559 Eigenvalues --- 0.44050 0.49566 0.51431 0.51623 0.51729 Eigenvalues --- 0.58071 0.63559 0.67461 0.77139 0.77510 Eigenvalues --- 0.80432 0.82380 0.87296 0.88879 0.97737 Eigenvalues --- 1.00250 1.00529 1.01739 1.14216 1.59213 Eigenvalues --- 5.037101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.349 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.21892 0.00487 -0.48153 -0.03674 0.11214 DIIS coeff's: 0.48117 -0.37363 0.11655 -0.19715 0.24720 DIIS coeff's: -0.06144 -0.02742 -0.03058 0.05506 -0.05888 DIIS coeff's: 0.09712 -0.08178 -0.02385 0.02864 0.00975 DIIS coeff's: 0.03252 -0.04409 0.01339 -0.00023 Cosine: 0.575 > 0.500 Length: 0.847 GDIIS step was calculated using 24 of the last 31 vectors. Iteration 1 RMS(Cart)= 0.00046132 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90039 -0.00002 0.00004 -0.00004 0.00000 2.90040 R2 2.66697 0.00004 -0.00006 0.00001 -0.00006 2.66691 R3 2.69459 0.00007 0.00003 0.00002 0.00005 2.69464 R4 2.07210 0.00000 0.00002 -0.00001 0.00001 2.07211 R5 2.92531 -0.00002 -0.00001 -0.00002 -0.00003 2.92528 R6 2.65561 0.00001 -0.00002 0.00003 0.00000 2.65561 R7 2.07484 0.00000 -0.00000 0.00000 0.00000 2.07485 R8 2.90333 -0.00001 -0.00002 0.00001 -0.00001 2.90332 R9 2.69401 0.00001 0.00001 0.00001 0.00002 2.69403 R10 2.07517 0.00000 -0.00000 -0.00000 -0.00000 2.07517 R11 2.91399 0.00001 -0.00003 0.00000 -0.00002 2.91396 R12 2.70615 0.00000 0.00003 -0.00001 0.00003 2.70618 R13 2.07711 0.00000 -0.00000 0.00000 -0.00000 2.07711 R14 2.89741 0.00005 -0.00003 0.00003 -0.00000 2.89741 R15 2.70384 0.00007 0.00006 -0.00003 0.00003 2.70387 R16 2.07519 0.00000 -0.00001 0.00000 -0.00001 2.07518 R17 2.72376 0.00001 0.00001 -0.00005 -0.00004 2.72372 R18 2.06581 -0.00000 -0.00001 0.00000 -0.00000 2.06581 R19 2.05934 -0.00000 -0.00001 -0.00001 -0.00001 2.05933 R20 3.05658 -0.00001 0.00007 0.00000 0.00007 3.05665 R21 1.84296 0.00000 0.00002 -0.00001 0.00001 1.84296 R22 1.83270 0.00000 0.00000 0.00000 0.00000 1.83270 R23 1.83345 0.00000 0.00000 -0.00000 0.00000 1.83345 R24 3.03173 -0.00011 -0.00017 -0.00005 -0.00023 3.03150 R25 2.98890 -0.00001 0.00004 0.00003 0.00007 2.98897 R26 2.83252 -0.00000 -0.00003 0.00001 -0.00003 2.83249 R27 3.03525 -0.00005 -0.00008 -0.00003 -0.00012 3.03513 R28 1.91356 0.00000 -0.00008 -0.00003 -0.00011 1.91345 R29 1.83518 -0.00001 -0.00001 -0.00001 -0.00002 1.83516 R30 3.02267 0.00001 -0.00001 0.00003 0.00002 3.02268 R31 2.99288 -0.00001 -0.00000 0.00001 0.00000 2.99288 R32 2.82946 -0.00002 -0.00004 0.00001 -0.00004 2.82943 R33 1.83497 0.00001 -0.00002 0.00002 0.00000 1.83497 R34 1.90317 0.00000 -0.00002 -0.00002 -0.00004 1.90313 A1 1.89782 -0.00014 0.00000 -0.00004 -0.00003 1.89779 A2 1.95187 -0.00000 -0.00003 0.00005 0.00002 1.95189 A3 1.91561 0.00001 0.00000 0.00002 0.00002 1.91563 A4 1.85868 0.00009 -0.00002 0.00002 -0.00001 1.85868 A5 1.91611 0.00005 0.00002 -0.00002 0.00000 1.91611 A6 1.92269 -0.00001 0.00002 -0.00003 -0.00001 1.92268 A7 1.89046 0.00003 -0.00002 0.00001 -0.00001 1.89046 A8 1.98204 -0.00001 0.00004 -0.00001 0.00003 1.98207 A9 1.87374 -0.00001 -0.00000 -0.00003 -0.00003 1.87370 A10 1.94961 -0.00001 0.00003 -0.00001 0.00001 1.94962 A11 1.90672 -0.00000 -0.00002 0.00001 -0.00001 1.90671 A12 1.85865 0.00001 -0.00003 0.00003 -0.00000 1.85865 A13 1.93089 -0.00002 0.00000 -0.00002 -0.00002 1.93087 A14 1.95898 0.00002 -0.00001 0.00003 0.00002 1.95900 A15 1.89041 -0.00001 0.00002 -0.00004 -0.00002 1.89039 A16 1.84452 0.00000 -0.00004 0.00004 -0.00000 1.84451 A17 1.88903 0.00001 0.00000 0.00001 0.00001 1.88905 A18 1.94899 -0.00000 0.00003 -0.00002 0.00001 1.94901 A19 1.95943 0.00004 0.00001 0.00001 0.00002 1.95946 A20 1.84038 -0.00002 0.00001 0.00005 0.00006 1.84044 A21 1.89505 -0.00000 0.00001 -0.00004 -0.00003 1.89502 A22 1.93218 0.00000 -0.00001 0.00001 -0.00001 1.93217 A23 1.91005 -0.00002 -0.00002 -0.00001 -0.00003 1.91002 A24 1.92560 0.00001 0.00000 -0.00001 -0.00001 1.92559 A25 1.99927 -0.00009 0.00005 0.00002 0.00007 1.99934 A26 1.94607 -0.00004 0.00000 0.00003 0.00003 1.94610 A27 1.88153 0.00002 0.00001 -0.00003 -0.00002 1.88151 A28 1.96748 0.00014 -0.00009 0.00001 -0.00007 1.96740 A29 1.84511 -0.00001 0.00003 -0.00003 -0.00001 1.84510 A30 1.80877 -0.00001 0.00000 -0.00001 -0.00001 1.80876 A31 1.91498 0.00018 -0.00001 0.00002 0.00000 1.91498 A32 1.91732 -0.00006 0.00006 0.00001 0.00007 1.91739 A33 1.96842 -0.00002 0.00004 -0.00005 -0.00001 1.96841 A34 1.83795 -0.00010 -0.00006 0.00003 -0.00003 1.83792 A35 1.92593 -0.00003 -0.00001 -0.00003 -0.00004 1.92589 A36 1.89461 0.00002 -0.00003 0.00003 0.00000 1.89461 A37 2.10318 0.00022 -0.00003 -0.00007 -0.00010 2.10308 A38 1.86372 0.00001 0.00002 0.00003 0.00005 1.86377 A39 1.89043 0.00000 0.00000 0.00003 0.00003 1.89046 A40 1.89716 0.00001 0.00000 0.00006 0.00006 1.89722 A41 2.02194 -0.00000 0.00003 -0.00001 0.00002 2.02195 A42 2.12487 0.00021 0.00024 0.00007 0.00031 2.12518 A43 1.91867 0.00003 0.00008 0.00011 0.00018 1.91886 A44 1.96206 -0.00001 -0.00006 0.00001 -0.00005 1.96201 A45 1.72158 -0.00001 0.00001 -0.00001 0.00000 1.72158 A46 2.01705 0.00003 -0.00003 -0.00003 -0.00006 2.01700 A47 1.78835 -0.00004 -0.00016 -0.00004 -0.00020 1.78815 A48 2.02760 0.00000 0.00017 -0.00004 0.00013 2.02773 A49 1.98963 0.00003 0.00008 0.00010 0.00019 1.98981 A50 1.93144 0.00000 0.00008 -0.00001 0.00007 1.93151 A51 1.73643 -0.00001 0.00022 -0.00005 0.00018 1.73661 A52 1.85839 0.00002 -0.00005 -0.00001 -0.00005 1.85834 A53 2.01771 -0.00001 -0.00013 -0.00001 -0.00015 2.01757 A54 1.82781 -0.00002 -0.00012 -0.00005 -0.00017 1.82764 A55 1.97402 -0.00001 -0.00010 0.00009 -0.00001 1.97401 A56 2.01925 0.00003 0.00018 0.00001 0.00019 2.01944 A57 1.91458 0.00001 -0.00021 0.00015 -0.00006 1.91452 A58 1.94166 0.00003 0.00008 0.00012 0.00020 1.94186 D1 -3.04614 -0.00001 0.00001 -0.00001 0.00001 -3.04613 D2 -0.86963 -0.00001 0.00006 -0.00002 0.00004 -0.86959 D3 1.18006 -0.00001 0.00005 -0.00001 0.00004 1.18010 D4 -0.99860 0.00001 -0.00003 0.00002 -0.00001 -0.99861 D5 1.17791 0.00001 0.00002 0.00000 0.00003 1.17793 D6 -3.05558 0.00001 0.00001 0.00001 0.00002 -3.05556 D7 1.14078 0.00001 -0.00002 0.00003 0.00001 1.14079 D8 -2.96590 0.00001 0.00003 0.00001 0.00005 -2.96585 D9 -0.91621 0.00000 0.00002 0.00002 0.00004 -0.91616 D10 -2.90409 0.00001 -0.00019 -0.00003 -0.00021 -2.90430 D11 1.27308 0.00004 -0.00014 -0.00007 -0.00021 1.27286 D12 -0.80813 -0.00003 -0.00017 -0.00004 -0.00021 -0.80834 D13 1.02461 -0.00003 -0.00004 -0.00008 -0.00012 1.02449 D14 3.09554 -0.00014 -0.00006 -0.00009 -0.00015 3.09539 D15 -1.11073 -0.00003 -0.00004 -0.00012 -0.00015 -1.11088 D16 0.94482 0.00000 0.00007 -0.00000 0.00007 0.94489 D17 -1.11077 -0.00001 0.00013 -0.00006 0.00008 -1.11069 D18 3.01260 -0.00001 0.00009 -0.00003 0.00006 3.01266 D19 -1.25082 0.00000 0.00002 0.00001 0.00003 -1.25079 D20 2.97678 -0.00000 0.00008 -0.00004 0.00003 2.97681 D21 0.81696 -0.00001 0.00003 -0.00001 0.00002 0.81698 D22 2.98062 0.00001 0.00005 -0.00002 0.00003 2.98065 D23 0.92503 0.00000 0.00011 -0.00008 0.00003 0.92506 D24 -1.23479 -0.00000 0.00007 -0.00005 0.00002 -1.23477 D25 -1.30189 -0.00001 0.00041 -0.00017 0.00024 -1.30165 D26 0.84241 0.00001 0.00044 -0.00017 0.00027 0.84268 D27 2.92285 0.00000 0.00041 -0.00015 0.00026 2.92312 D28 -0.89260 -0.00003 -0.00004 -0.00000 -0.00004 -0.89264 D29 1.21282 -0.00002 -0.00004 0.00005 0.00000 1.21282 D30 -3.00674 -0.00002 -0.00003 0.00004 0.00000 -3.00674 D31 1.23185 -0.00001 -0.00008 0.00005 -0.00004 1.23182 D32 -2.94591 0.00000 -0.00009 0.00009 0.00001 -2.94591 D33 -0.88229 -0.00000 -0.00007 0.00008 0.00001 -0.88228 D34 -2.96121 -0.00001 -0.00007 0.00005 -0.00002 -2.96123 D35 -0.85579 0.00000 -0.00007 0.00010 0.00003 -0.85577 D36 1.20783 -0.00000 -0.00006 0.00009 0.00003 1.20786 D37 -1.09847 0.00000 0.00020 0.00022 0.00043 -1.09804 D38 3.07848 0.00001 0.00024 0.00021 0.00044 3.07893 D39 1.02827 -0.00000 0.00024 0.00018 0.00042 1.02870 D40 -1.40884 -0.00005 0.00003 -0.00008 -0.00005 -1.40889 D41 0.85187 0.00003 -0.00005 -0.00001 -0.00006 0.85181 D42 2.82614 0.00000 -0.00004 -0.00003 -0.00006 2.82608 D43 2.82281 -0.00006 0.00002 -0.00015 -0.00013 2.82267 D44 -1.19967 0.00002 -0.00006 -0.00008 -0.00014 -1.19982 D45 0.77460 -0.00000 -0.00005 -0.00010 -0.00015 0.77445 D46 0.69666 -0.00005 0.00004 -0.00013 -0.00009 0.69657 D47 2.95737 0.00003 -0.00004 -0.00007 -0.00011 2.95726 D48 -1.35154 0.00001 -0.00003 -0.00008 -0.00011 -1.35165 D49 -2.99874 -0.00002 -0.00047 -0.00024 -0.00071 -2.99945 D50 -0.87556 0.00002 -0.00045 -0.00019 -0.00065 -0.87621 D51 1.24142 -0.00001 -0.00049 -0.00021 -0.00070 1.24073 D52 -2.82679 0.00008 0.00016 -0.00003 0.00013 -2.82666 D53 -0.81417 0.00003 0.00012 0.00002 0.00014 -0.81403 D54 1.30181 -0.00000 0.00016 0.00003 0.00019 1.30200 D55 1.20634 0.00010 0.00020 -0.00010 0.00009 1.20643 D56 -3.06422 0.00005 0.00016 -0.00006 0.00010 -3.06412 D57 -0.94824 0.00001 0.00019 -0.00004 0.00015 -0.94809 D58 -0.75791 0.00004 0.00022 -0.00008 0.00014 -0.75777 D59 1.25471 -0.00001 0.00018 -0.00003 0.00015 1.25486 D60 -2.91249 -0.00004 0.00021 -0.00002 0.00019 -2.91230 D61 -0.92763 0.00002 0.00007 0.00008 0.00015 -0.92747 D62 1.34966 -0.00002 0.00007 0.00015 0.00021 1.34988 D63 -2.94704 0.00002 0.00006 0.00011 0.00017 -2.94687 D64 -1.56957 -0.00007 -0.00007 0.00007 -0.00000 -1.56958 D65 2.65107 -0.00003 -0.00011 0.00003 -0.00008 2.65099 D66 0.60976 0.00001 -0.00004 -0.00000 -0.00004 0.60972 D67 2.81132 -0.00001 -0.00018 -0.00016 -0.00035 2.81097 D68 0.91669 0.00001 -0.00012 -0.00010 -0.00021 0.91647 D69 -1.35272 -0.00004 -0.00022 -0.00009 -0.00031 -1.35303 D70 1.90659 0.00006 -0.00012 -0.00008 -0.00020 1.90639 D71 -0.36683 0.00001 -0.00009 -0.00014 -0.00023 -0.36706 D72 -2.51437 0.00002 -0.00026 -0.00009 -0.00036 -2.51473 D73 -1.84610 0.00000 0.00051 0.00031 0.00082 -1.84528 D74 0.39752 0.00003 0.00046 0.00041 0.00086 0.39838 D75 2.62001 0.00002 0.00053 0.00030 0.00084 2.62085 D76 -2.55608 -0.00001 0.00064 -0.00004 0.00059 -2.55549 D77 -0.58821 0.00000 0.00068 0.00006 0.00074 -0.58747 D78 1.62753 0.00001 0.00063 -0.00003 0.00059 1.62813 D79 2.28148 -0.00002 -0.00249 0.00017 -0.00232 2.27916 D80 -2.08263 -0.00000 -0.00250 0.00014 -0.00236 -2.08498 D81 0.13106 0.00001 -0.00242 0.00018 -0.00225 0.12881 D82 -1.56872 -0.00002 -0.00020 -0.00018 -0.00038 -1.56911 D83 2.88527 -0.00000 -0.00038 -0.00011 -0.00050 2.88478 D84 0.69980 0.00001 -0.00028 -0.00020 -0.00048 0.69932 Item Value Threshold Converged? Maximum Force 0.000217 0.002500 YES RMS Force 0.000043 0.001667 YES Maximum Displacement 0.002918 0.010000 YES RMS Displacement 0.000461 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5348 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4113 -DE/DX = 0.0 ! ! R3 R(1,11) 1.4259 -DE/DX = 0.0001 ! ! R4 R(1,21) 1.0965 -DE/DX = 0.0 ! ! R5 R(2,3) 1.548 -DE/DX = 0.0 ! ! R6 R(2,8) 1.4053 -DE/DX = 0.0 ! ! R7 R(2,22) 1.098 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5364 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4256 -DE/DX = 0.0 ! ! R10 R(3,23) 1.0981 -DE/DX = 0.0 ! ! R11 R(4,5) 1.542 -DE/DX = 0.0 ! ! R12 R(4,10) 1.432 -DE/DX = 0.0 ! ! R13 R(4,24) 1.0992 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5332 -DE/DX = 0.0001 ! ! R15 R(5,11) 1.4308 -DE/DX = 0.0001 ! ! R16 R(5,25) 1.0981 -DE/DX = 0.0 ! ! R17 R(6,12) 1.4414 -DE/DX = 0.0 ! ! R18 R(6,26) 1.0932 -DE/DX = 0.0 ! ! R19 R(6,27) 1.0898 -DE/DX = 0.0 ! ! R20 R(7,17) 1.6175 -DE/DX = 0.0 ! ! R21 R(8,28) 0.9753 -DE/DX = 0.0 ! ! R22 R(9,29) 0.9698 -DE/DX = 0.0 ! ! R23 R(10,30) 0.9702 -DE/DX = 0.0 ! ! R24 R(12,13) 1.6043 -DE/DX = -0.0001 ! ! R25 R(13,14) 1.5817 -DE/DX = 0.0 ! ! R26 R(13,15) 1.4989 -DE/DX = 0.0 ! ! R27 R(13,16) 1.6062 -DE/DX = -0.0001 ! ! R28 R(14,31) 1.0126 -DE/DX = 0.0 ! ! R29 R(16,32) 0.9711 -DE/DX = 0.0 ! ! R30 R(17,18) 1.5995 -DE/DX = 0.0 ! ! R31 R(17,19) 1.5838 -DE/DX = 0.0 ! ! R32 R(17,20) 1.4973 -DE/DX = 0.0 ! ! R33 R(18,33) 0.971 -DE/DX = 0.0 ! ! R34 R(19,34) 1.0071 -DE/DX = 0.0 ! ! A1 A(2,1,7) 108.7372 -DE/DX = -0.0001 ! ! A2 A(2,1,11) 111.8341 -DE/DX = 0.0 ! ! A3 A(2,1,21) 109.7565 -DE/DX = 0.0 ! ! A4 A(7,1,11) 106.4946 -DE/DX = 0.0001 ! ! A5 A(7,1,21) 109.7848 -DE/DX = 0.0001 ! ! A6 A(11,1,21) 110.162 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.3156 -DE/DX = 0.0 ! ! A8 A(1,2,8) 113.5623 -DE/DX = 0.0 ! ! A9 A(1,2,22) 107.3571 -DE/DX = 0.0 ! ! A10 A(3,2,8) 111.7043 -DE/DX = 0.0 ! ! A11 A(3,2,22) 109.247 -DE/DX = 0.0 ! ! A12 A(8,2,22) 106.4927 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.6317 -DE/DX = 0.0 ! ! A14 A(2,3,9) 112.2414 -DE/DX = 0.0 ! ! A15 A(2,3,23) 108.3123 -DE/DX = 0.0 ! ! A16 A(4,3,9) 105.683 -DE/DX = 0.0 ! ! A17 A(4,3,23) 108.2336 -DE/DX = 0.0 ! ! A18 A(9,3,23) 111.6691 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.2673 -DE/DX = 0.0 ! ! A20 A(3,4,10) 105.4463 -DE/DX = 0.0 ! ! A21 A(3,4,24) 108.5785 -DE/DX = 0.0 ! ! A22 A(5,4,10) 110.7057 -DE/DX = 0.0 ! ! A23 A(5,4,24) 109.4381 -DE/DX = 0.0 ! ! A24 A(10,4,24) 110.329 -DE/DX = 0.0 ! ! A25 A(4,5,6) 114.5496 -DE/DX = -0.0001 ! ! A26 A(4,5,11) 111.5016 -DE/DX = 0.0 ! ! A27 A(4,5,25) 107.804 -DE/DX = 0.0 ! ! A28 A(6,5,11) 112.7281 -DE/DX = 0.0001 ! ! A29 A(6,5,25) 105.7171 -DE/DX = 0.0 ! ! A30 A(11,5,25) 103.6348 -DE/DX = 0.0 ! ! A31 A(5,6,12) 109.7201 -DE/DX = 0.0002 ! ! A32 A(5,6,26) 109.8544 -DE/DX = -0.0001 ! ! A33 A(5,6,27) 112.7824 -DE/DX = 0.0 ! ! A34 A(12,6,26) 105.3068 -DE/DX = -0.0001 ! ! A35 A(12,6,27) 110.3479 -DE/DX = 0.0 ! ! A36 A(26,6,27) 108.5531 -DE/DX = 0.0 ! ! A37 A(1,7,17) 120.5032 -DE/DX = 0.0002 ! ! A38 A(2,8,28) 106.7832 -DE/DX = 0.0 ! ! A39 A(3,9,29) 108.3137 -DE/DX = 0.0 ! ! A40 A(4,10,30) 108.6994 -DE/DX = 0.0 ! ! A41 A(1,11,5) 115.8484 -DE/DX = 0.0 ! ! A42 A(6,12,13) 121.746 -DE/DX = 0.0002 ! ! A43 A(12,13,14) 109.9319 -DE/DX = 0.0 ! ! A44 A(12,13,15) 112.4177 -DE/DX = 0.0 ! ! A45 A(12,13,16) 98.6392 -DE/DX = 0.0 ! ! A46 A(14,13,15) 115.5687 -DE/DX = 0.0 ! ! A47 A(14,13,16) 102.4649 -DE/DX = 0.0 ! ! A48 A(15,13,16) 116.1732 -DE/DX = 0.0 ! ! A49 A(13,14,31) 113.9971 -DE/DX = 0.0 ! ! A50 A(13,16,32) 110.6632 -DE/DX = 0.0 ! ! A51 A(7,17,18) 99.4903 -DE/DX = 0.0 ! ! A52 A(7,17,19) 106.4781 -DE/DX = 0.0 ! ! A53 A(7,17,20) 115.6065 -DE/DX = 0.0 ! ! A54 A(18,17,19) 104.7257 -DE/DX = 0.0 ! ! A55 A(18,17,20) 113.1031 -DE/DX = 0.0 ! ! A56 A(19,17,20) 115.6948 -DE/DX = 0.0 ! ! A57 A(17,18,33) 109.6974 -DE/DX = 0.0 ! ! A58 A(17,19,34) 111.2488 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -174.5309 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) -49.8264 -DE/DX = 0.0 ! ! D3 D(7,1,2,22) 67.6124 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) -57.2153 -DE/DX = 0.0 ! ! D5 D(11,1,2,8) 67.4892 -DE/DX = 0.0 ! ! D6 D(11,1,2,22) -175.0721 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) 65.362 -DE/DX = 0.0 ! ! D8 D(21,1,2,8) -169.9335 -DE/DX = 0.0 ! ! D9 D(21,1,2,22) -52.4947 -DE/DX = 0.0 ! ! D10 D(2,1,7,17) -166.3921 -DE/DX = 0.0 ! ! D11 D(11,1,7,17) 72.9419 -DE/DX = 0.0 ! ! D12 D(21,1,7,17) -46.3026 -DE/DX = 0.0 ! ! D13 D(2,1,11,5) 58.7056 -DE/DX = 0.0 ! ! D14 D(7,1,11,5) 177.3613 -DE/DX = -0.0001 ! ! D15 D(21,1,11,5) -63.6403 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 54.134 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -63.6425 -DE/DX = 0.0 ! ! D18 D(1,2,3,23) 172.6091 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -71.6666 -DE/DX = 0.0 ! ! D20 D(8,2,3,9) 170.5569 -DE/DX = 0.0 ! ! D21 D(8,2,3,23) 46.8084 -DE/DX = 0.0 ! ! D22 D(22,2,3,4) 170.777 -DE/DX = 0.0 ! ! D23 D(22,2,3,9) 53.0004 -DE/DX = 0.0 ! ! D24 D(22,2,3,23) -70.748 -DE/DX = 0.0 ! ! D25 D(1,2,8,28) -74.5928 -DE/DX = 0.0 ! ! D26 D(3,2,8,28) 48.2667 -DE/DX = 0.0 ! ! D27 D(22,2,8,28) 167.4672 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -51.1421 -DE/DX = 0.0 ! ! D29 D(2,3,4,10) 69.4896 -DE/DX = 0.0 ! ! D30 D(2,3,4,24) -172.2735 -DE/DX = 0.0 ! ! D31 D(9,3,4,5) 70.58 -DE/DX = 0.0 ! ! D32 D(9,3,4,10) -168.7884 -DE/DX = 0.0 ! ! D33 D(9,3,4,24) -50.5515 -DE/DX = 0.0 ! ! D34 D(23,3,4,5) -169.665 -DE/DX = 0.0 ! ! D35 D(23,3,4,10) -49.0334 -DE/DX = 0.0 ! ! D36 D(23,3,4,24) 69.2035 -DE/DX = 0.0 ! ! D37 D(2,3,9,29) -62.9376 -DE/DX = 0.0 ! ! D38 D(4,3,9,29) 176.384 -DE/DX = 0.0 ! ! D39 D(23,3,9,29) 58.9157 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) -80.7206 -DE/DX = -0.0001 ! ! D41 D(3,4,5,11) 48.8083 -DE/DX = 0.0 ! ! D42 D(3,4,5,25) 161.926 -DE/DX = 0.0 ! ! D43 D(10,4,5,6) 161.7348 -DE/DX = -0.0001 ! ! D44 D(10,4,5,11) -68.7363 -DE/DX = 0.0 ! ! D45 D(10,4,5,25) 44.3814 -DE/DX = 0.0 ! ! D46 D(24,4,5,6) 39.9158 -DE/DX = 0.0 ! ! D47 D(24,4,5,11) 169.4447 -DE/DX = 0.0 ! ! D48 D(24,4,5,25) -77.4377 -DE/DX = 0.0 ! ! D49 D(3,4,10,30) -171.8151 -DE/DX = 0.0 ! ! D50 D(5,4,10,30) -50.1661 -DE/DX = 0.0 ! ! D51 D(24,4,10,30) 71.1283 -DE/DX = 0.0 ! ! D52 D(4,5,6,12) -161.9634 -DE/DX = 0.0001 ! ! D53 D(4,5,6,26) -46.6487 -DE/DX = 0.0 ! ! D54 D(4,5,6,27) 74.5881 -DE/DX = 0.0 ! ! D55 D(11,5,6,12) 69.1183 -DE/DX = 0.0001 ! ! D56 D(11,5,6,26) -175.567 -DE/DX = 0.0 ! ! D57 D(11,5,6,27) -54.3302 -DE/DX = 0.0 ! ! D58 D(25,5,6,12) -43.4251 -DE/DX = 0.0 ! ! D59 D(25,5,6,26) 71.8896 -DE/DX = 0.0 ! ! D60 D(25,5,6,27) -166.8736 -DE/DX = 0.0 ! ! D61 D(4,5,11,1) -53.1491 -DE/DX = 0.0 ! ! D62 D(6,5,11,1) 77.3299 -DE/DX = 0.0 ! ! D63 D(25,5,11,1) -168.8529 -DE/DX = 0.0 ! ! D64 D(5,6,12,13) -89.9299 -DE/DX = -0.0001 ! ! D65 D(26,6,12,13) 151.8951 -DE/DX = 0.0 ! ! D66 D(27,6,12,13) 34.9367 -DE/DX = 0.0 ! ! D67 D(1,7,17,18) 161.0767 -DE/DX = 0.0 ! ! D68 D(1,7,17,19) 52.5223 -DE/DX = 0.0 ! ! D69 D(1,7,17,20) -77.5053 -DE/DX = 0.0 ! ! D70 D(6,12,13,14) 109.2395 -DE/DX = 0.0001 ! ! D71 D(6,12,13,15) -21.0176 -DE/DX = 0.0 ! ! D72 D(6,12,13,16) -144.0626 -DE/DX = 0.0 ! ! D73 D(12,13,14,31) -105.7736 -DE/DX = 0.0 ! ! D74 D(15,13,14,31) 22.776 -DE/DX = 0.0 ! ! D75 D(16,13,14,31) 150.1156 -DE/DX = 0.0 ! ! D76 D(12,13,16,32) -146.4526 -DE/DX = 0.0 ! ! D77 D(14,13,16,32) -33.7018 -DE/DX = 0.0 ! ! D78 D(15,13,16,32) 93.2509 -DE/DX = 0.0 ! ! D79 D(7,17,18,33) 130.719 -DE/DX = 0.0 ! ! D80 D(19,17,18,33) -119.3257 -DE/DX = 0.0 ! ! D81 D(20,17,18,33) 7.5092 -DE/DX = 0.0 ! ! D82 D(7,17,19,34) -89.8813 -DE/DX = 0.0 ! ! D83 D(18,17,19,34) 165.314 -DE/DX = 0.0 ! ! D84 D(20,17,19,34) 40.0958 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534823 0.000000 3 C 2.499056 1.548009 0.000000 4 C 2.889476 2.536301 1.536374 0.000000 5 C 2.420638 2.940989 2.556111 1.542015 0.000000 6 C 3.137828 3.870705 3.309293 2.587138 1.533245 7 O 1.411301 2.395635 3.738995 4.157889 3.602112 8 O 2.460672 1.405286 2.445435 3.065668 3.606136 9 O 2.959998 2.469679 1.425607 2.361551 2.982963 10 O 3.525940 2.944533 2.362863 1.432035 2.447457 11 O 1.425916 2.452924 2.883719 2.458127 1.430810 12 O 3.895087 4.954372 4.646097 3.808478 2.433046 13 P 3.969140 5.340953 5.447288 4.904009 3.434461 14 O 4.198819 5.638410 6.016964 5.364306 3.836359 15 O 3.478127 4.856661 5.130816 5.024263 3.765115 16 O 5.558381 6.890024 6.844165 6.192290 4.756241 17 P 2.631606 3.926788 5.124341 5.374340 4.442885 18 O 3.787376 4.731837 6.141895 6.596036 5.859469 19 O 3.046839 4.337257 5.317300 5.737066 4.801778 20 O 3.387812 4.789896 5.804155 5.657997 4.461855 21 H 1.096510 2.166972 2.771555 3.291591 2.726573 22 H 2.136975 1.097960 2.173108 3.477517 3.904817 23 H 3.444567 2.161122 1.098134 2.149914 3.482151 24 H 3.845585 3.477134 2.155147 1.099159 2.171188 25 H 3.288671 3.826021 3.463023 2.149246 1.098144 26 H 4.059671 4.519843 3.608558 2.742730 2.164348 27 H 2.896234 3.647990 3.193881 2.994420 2.198279 28 H 2.728562 1.928058 2.501458 2.610822 3.187956 29 H 3.322025 2.658097 1.960048 3.218356 3.862984 30 H 4.055086 3.752943 3.219323 1.970516 2.542280 31 H 3.685900 5.159753 5.783158 5.302552 3.858937 32 H 6.064546 7.477764 7.578487 6.936979 5.447708 33 H 4.516024 5.519807 6.915320 7.228904 6.392007 34 H 3.098047 4.492803 5.216059 5.459206 4.379671 6 7 8 9 10 6 C 0.000000 7 O 4.350151 0.000000 8 O 4.856455 2.779646 0.000000 9 O 3.026922 4.277852 3.693648 0.000000 10 O 3.807717 4.493666 2.768984 3.579147 0.000000 11 O 2.468446 2.273268 3.001058 3.472080 2.981988 12 O 1.441351 4.810509 5.829230 4.422206 4.807485 13 P 2.661709 4.484763 6.230907 5.192089 5.844118 14 O 3.651758 4.327012 6.221532 6.103116 5.968346 15 O 2.976868 3.917938 5.925159 4.677433 6.093159 16 O 3.735828 6.071280 7.803520 6.440848 7.162090 17 P 4.839912 1.617470 4.384161 5.404323 5.826384 18 O 6.376596 2.455167 4.918016 6.515544 6.873069 19 O 4.731168 2.564714 5.184686 5.173053 6.511664 20 O 4.857158 2.636558 5.103693 6.161661 6.003515 21 H 2.872094 2.059547 3.380693 2.663444 4.248046 22 H 4.600319 2.679578 2.014053 2.677621 3.950819 23 H 4.297176 4.534420 2.598000 2.096275 2.493825 24 H 2.697798 5.178456 4.070049 2.512732 2.086275 25 H 2.113992 4.259886 4.203991 4.007971 2.563113 26 H 1.093181 5.348852 5.474252 3.201802 3.976372 27 H 1.089757 4.110317 4.850279 2.547999 4.333088 28 H 4.600834 3.199200 0.975250 3.871765 1.971376 29 H 3.890360 4.473838 3.887136 0.969824 4.291801 30 H 3.887861 4.956720 3.534864 4.307623 0.970219 31 H 3.953094 3.539173 5.648404 5.992253 5.804537 32 H 4.577194 6.381807 8.317680 7.248416 7.817490 33 H 6.933002 3.177288 5.584380 7.345715 7.417081 34 H 4.048363 3.012815 5.468101 4.924828 6.369656 11 12 13 14 15 11 O 0.000000 12 O 2.987194 0.000000 13 P 3.316592 1.604322 0.000000 14 O 3.341421 2.608748 1.581657 0.000000 15 O 3.403603 2.579665 1.498904 2.606675 0.000000 16 O 4.860730 2.434711 1.606184 2.485584 2.636358 17 P 3.106160 4.866030 4.018166 3.650825 3.379811 18 O 4.469840 6.464491 5.575833 5.088905 4.851337 19 O 3.743002 4.770606 3.760539 3.936584 2.616793 20 O 3.201565 4.497767 3.527514 2.623083 3.430179 21 H 2.076870 3.637222 3.588150 4.176170 2.780562 22 H 3.367373 5.698219 5.930773 6.321936 5.190830 23 H 3.845690 5.656942 6.530650 7.061025 6.223777 24 H 3.387517 3.960525 5.279001 5.927026 5.478308 25 H 1.998480 2.498767 3.612467 3.725010 4.319239 26 H 3.397500 2.025943 3.483769 4.534263 3.889585 27 H 2.737701 2.087439 2.778274 3.975783 2.520756 28 H 2.776910 5.522227 6.087188 5.997913 6.017361 29 H 4.133263 5.234234 5.835096 6.758723 5.109343 30 H 3.189400 4.666309 5.778232 5.773580 6.261285 31 H 3.003991 3.216003 2.197666 1.012611 2.710922 32 H 5.369055 3.246427 2.150297 2.474087 3.096142 33 H 4.980919 6.857517 5.871080 5.149992 5.309298 34 H 3.531557 3.948235 2.866877 3.306981 1.627420 16 17 18 19 20 16 O 0.000000 17 P 5.454084 0.000000 18 O 6.942875 1.599526 0.000000 19 O 5.039971 1.583763 2.520845 0.000000 20 O 4.814389 1.497287 2.584539 2.608926 0.000000 21 H 5.099922 2.792490 4.032785 2.591428 3.656152 22 H 7.464210 4.118865 4.677803 4.299722 5.242254 23 H 7.908633 6.024241 6.892418 6.278730 6.748160 24 H 6.372622 6.318674 7.601321 6.524912 6.560513 25 H 4.762302 4.967548 6.382592 5.505364 4.669791 26 H 4.232035 5.924782 7.447958 5.771495 5.930486 27 H 3.900543 4.555805 6.036903 4.145848 4.852180 28 H 7.611537 4.716694 5.412875 5.614324 5.169284 29 H 7.094108 5.610312 6.550427 5.256978 6.558250 30 H 6.987811 6.134867 7.250137 6.897596 6.075223 31 H 3.362679 2.742280 4.120663 3.288406 1.614422 32 H 0.971136 5.551025 6.940598 5.197248 4.744625 33 H 7.142824 2.132692 0.971024 3.159075 2.560822 34 H 4.089061 2.163035 3.410447 1.007114 2.741027 21 22 23 24 25 21 H 0.000000 22 H 2.415097 0.000000 23 H 3.789264 2.556096 0.000000 24 H 4.042161 4.291757 2.524945 0.000000 25 H 3.711138 4.858277 4.248188 2.594171 0.000000 26 H 3.795348 5.240807 4.435167 2.398500 2.519463 27 H 2.279216 4.146795 4.223782 3.162861 3.044716 28 H 3.712806 2.809571 2.656674 3.616632 3.580986 29 H 2.937473 2.455890 2.341089 3.408664 4.914096 30 H 4.780554 4.807782 3.433207 2.410303 2.229056 31 H 3.786541 5.787813 6.806294 6.022407 3.872282 32 H 5.660637 8.039567 8.654743 7.198830 5.388286 33 H 4.819943 5.561075 7.674830 8.245141 6.783507 34 H 2.464632 4.595966 6.251946 6.135478 5.052711 26 27 28 29 30 26 H 0.000000 27 H 1.772207 0.000000 28 H 5.142696 4.811773 0.000000 29 H 4.105895 3.247602 4.270603 0.000000 30 H 3.992639 4.615553 2.639867 5.103123 0.000000 31 H 4.949485 4.154186 5.512351 6.565730 5.704902 32 H 5.143267 4.736731 8.136020 7.874643 7.609572 33 H 8.017619 6.688291 5.982122 7.442416 7.697442 34 H 5.064370 3.464651 5.774991 5.130542 6.681837 31 32 33 34 31 H 0.000000 32 H 3.322240 0.000000 33 H 4.157692 7.017419 0.000000 34 H 2.879588 4.311404 3.952453 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.989215 0.790691 0.287541 2 6 0 2.505947 0.929840 0.476859 3 6 0 3.094384 -0.477442 0.740734 4 6 0 2.685857 -1.452747 -0.373865 5 6 0 1.165615 -1.441597 -0.631838 6 6 0 0.345654 -2.279665 0.356163 7 8 0 0.460822 2.047223 -0.078110 8 8 0 3.149656 1.569470 -0.596146 9 8 0 2.604486 -1.048833 1.951464 10 8 0 3.400136 -1.022324 -1.538025 11 8 0 0.667223 -0.107727 -0.771893 12 8 0 -0.957539 -2.547867 -0.198137 13 15 0 -2.198769 -1.561627 0.047894 14 8 0 -2.559156 -0.803652 -1.292716 15 8 0 -2.006447 -0.690150 1.252158 16 8 0 -3.364775 -2.661699 0.148383 17 15 0 -1.134138 2.312113 -0.031825 18 8 0 -1.135422 3.911531 -0.013274 19 8 0 -1.617393 1.892317 1.416809 20 8 0 -1.918902 1.737130 -1.169986 21 1 0 0.528400 0.452320 1.223217 22 1 0 2.669226 1.561788 1.359752 23 1 0 4.189667 -0.398428 0.743764 24 1 0 3.000533 -2.465673 -0.085576 25 1 0 0.989298 -1.888827 -1.619167 26 1 0 0.811035 -3.260167 0.486858 27 1 0 0.251747 -1.807341 1.333742 28 1 0 3.183879 0.925874 -1.328079 29 1 0 2.892252 -0.490364 2.690288 30 1 0 3.079327 -1.525007 -2.303345 31 1 0 -2.276150 0.168530 -1.304995 32 1 0 -4.195539 -2.314752 -0.215712 33 1 0 -1.750613 4.246148 -0.685925 34 1 0 -1.880992 0.920762 1.446373 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3556254 0.2799904 0.1876710 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.25831 -77.25779 -19.19527 -19.19302 -19.19043 Alpha occ. eigenvalues -- -19.19019 -19.18750 -19.18024 -19.17938 -19.17240 Alpha occ. eigenvalues -- -19.17210 -19.14287 -19.13271 -19.13059 -10.30790 Alpha occ. eigenvalues -- -10.27078 -10.26880 -10.26264 -10.26233 -10.25121 Alpha occ. eigenvalues -- -6.70216 -6.70210 -4.86611 -4.86608 -4.86592 Alpha occ. eigenvalues -- -4.86578 -4.86472 -4.86447 -1.11526 -1.10389 Alpha occ. eigenvalues -- -1.08210 -1.06123 -1.04968 -1.04745 -1.03710 Alpha occ. eigenvalues -- -1.02803 -1.02523 -1.01991 -0.98076 -0.97211 Alpha occ. eigenvalues -- -0.80741 -0.78581 -0.73572 -0.67717 -0.67273 Alpha occ. eigenvalues -- -0.63703 -0.61884 -0.58695 -0.56952 -0.56596 Alpha occ. eigenvalues -- -0.56495 -0.54713 -0.54147 -0.53674 -0.52623 Alpha occ. eigenvalues -- -0.49337 -0.48886 -0.48097 -0.47687 -0.47349 Alpha occ. eigenvalues -- -0.45376 -0.45113 -0.44642 -0.43655 -0.42769 Alpha occ. eigenvalues -- -0.41976 -0.40762 -0.39609 -0.39122 -0.38801 Alpha occ. eigenvalues -- -0.38505 -0.37343 -0.37040 -0.36886 -0.36237 Alpha occ. eigenvalues -- -0.35644 -0.34972 -0.33908 -0.33258 -0.32602 Alpha occ. eigenvalues -- -0.31477 -0.31163 -0.30930 -0.30752 -0.30206 Alpha occ. eigenvalues -- -0.29897 -0.28810 -0.25825 Alpha virt. eigenvalues -- 0.02782 0.03448 0.04723 0.05027 0.07735 Alpha virt. eigenvalues -- 0.08991 0.09468 0.09967 0.10379 0.11399 Alpha virt. eigenvalues -- 0.12132 0.12733 0.13354 0.13686 0.14643 Alpha virt. eigenvalues -- 0.14798 0.15124 0.16508 0.17043 0.17256 Alpha virt. eigenvalues -- 0.18621 0.19479 0.20603 0.20794 0.21663 Alpha virt. eigenvalues -- 0.22955 0.23212 0.24409 0.24822 0.26667 Alpha virt. eigenvalues -- 0.28040 0.28527 0.29963 0.30785 0.31106 Alpha virt. eigenvalues -- 0.31297 0.34259 0.36058 0.38382 0.40084 Alpha virt. eigenvalues -- 0.41311 0.47391 0.48307 0.50479 0.53728 Alpha virt. eigenvalues -- 0.54787 0.56024 0.57041 0.57957 0.58521 Alpha virt. eigenvalues -- 0.59066 0.59666 0.61711 0.62185 0.62957 Alpha virt. eigenvalues -- 0.63833 0.65463 0.66800 0.70124 0.71993 Alpha virt. eigenvalues -- 0.73343 0.73806 0.74436 0.76011 0.76286 Alpha virt. eigenvalues -- 0.77162 0.78066 0.79898 0.79978 0.82114 Alpha virt. eigenvalues -- 0.83350 0.84029 0.85609 0.86555 0.87259 Alpha virt. eigenvalues -- 0.87707 0.88125 0.89938 0.90970 0.91311 Alpha virt. eigenvalues -- 0.92547 0.93592 0.94214 0.95442 0.96349 Alpha virt. eigenvalues -- 0.97487 0.97765 0.98396 0.99290 1.00112 Alpha virt. eigenvalues -- 1.00223 1.01160 1.01661 1.01957 1.03094 Alpha virt. eigenvalues -- 1.04061 1.04864 1.05300 1.07431 1.08449 Alpha virt. eigenvalues -- 1.08726 1.10448 1.11377 1.11828 1.14342 Alpha virt. eigenvalues -- 1.15090 1.16731 1.16784 1.18010 1.18523 Alpha virt. eigenvalues -- 1.19895 1.20609 1.22583 1.23604 1.25488 Alpha virt. eigenvalues -- 1.26703 1.26798 1.28188 1.30008 1.30792 Alpha virt. eigenvalues -- 1.36130 1.37224 1.38783 1.40849 1.41134 Alpha virt. eigenvalues -- 1.42259 1.43236 1.44572 1.46720 1.47993 Alpha virt. eigenvalues -- 1.49502 1.51237 1.52928 1.54224 1.54983 Alpha virt. eigenvalues -- 1.56572 1.60501 1.62568 1.63952 1.64673 Alpha virt. eigenvalues -- 1.68401 1.68807 1.70463 1.70784 1.70975 Alpha virt. eigenvalues -- 1.72159 1.72642 1.72714 1.73178 1.73881 Alpha virt. eigenvalues -- 1.75169 1.75775 1.76640 1.77256 1.78423 Alpha virt. eigenvalues -- 1.78938 1.79656 1.81127 1.82216 1.82625 Alpha virt. eigenvalues -- 1.83824 1.85053 1.85616 1.87465 1.88230 Alpha virt. eigenvalues -- 1.91400 1.92690 1.93915 1.95050 1.96655 Alpha virt. eigenvalues -- 1.98978 1.99849 2.00222 2.03014 2.04159 Alpha virt. eigenvalues -- 2.05582 2.06765 2.06978 2.08352 2.08931 Alpha virt. eigenvalues -- 2.09692 2.12182 2.12624 2.13786 2.14958 Alpha virt. eigenvalues -- 2.17621 2.19071 2.20360 2.22697 2.25049 Alpha virt. eigenvalues -- 2.26360 2.27441 2.27990 2.30527 2.35779 Alpha virt. eigenvalues -- 2.37517 2.37591 2.40512 2.43482 2.45599 Alpha virt. eigenvalues -- 2.47397 2.48203 2.50209 2.51097 2.53190 Alpha virt. eigenvalues -- 2.53826 2.55060 2.56767 2.59849 2.62507 Alpha virt. eigenvalues -- 2.66509 2.69510 2.71745 2.73395 2.74165 Alpha virt. eigenvalues -- 2.74500 2.76161 2.78229 2.80979 2.84507 Alpha virt. eigenvalues -- 2.85342 2.86339 2.90217 2.92229 2.94659 Alpha virt. eigenvalues -- 2.99598 3.05389 3.06506 3.49268 3.51086 Alpha virt. eigenvalues -- 3.65908 3.69589 3.72803 3.83038 3.88165 Alpha virt. eigenvalues -- 3.89339 3.92408 3.94500 4.01396 4.03759 Alpha virt. eigenvalues -- 4.08964 4.20409 4.29859 4.39676 4.48150 Alpha virt. eigenvalues -- 4.60294 4.70500 4.76498 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.348311 2 C 0.077805 3 C 0.078253 4 C 0.103366 5 C 0.093737 6 C -0.072681 7 O -0.506042 8 O -0.626707 9 O -0.634817 10 O -0.636230 11 O -0.501337 12 O -0.508704 13 P 1.202391 14 O -0.688026 15 O -0.641375 16 O -0.617265 17 P 1.195710 18 O -0.614063 19 O -0.675665 20 O -0.627671 21 H 0.150470 22 H 0.142584 23 H 0.159387 24 H 0.148188 25 H 0.156124 26 H 0.164719 27 H 0.204098 28 H 0.421562 29 H 0.408962 30 H 0.408398 31 H 0.503945 32 H 0.442758 33 H 0.447832 34 H 0.491984 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.498781 2 C 0.220389 3 C 0.237640 4 C 0.251554 5 C 0.249862 6 C 0.296136 7 O -0.506042 8 O -0.205145 9 O -0.225855 10 O -0.227831 11 O -0.501337 12 O -0.508704 13 P 1.202391 14 O -0.184081 15 O -0.641375 16 O -0.174508 17 P 1.195710 18 O -0.166231 19 O -0.183681 20 O -0.627671 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 5846.4618 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5835 Y= -2.4078 Z= -0.2019 Tot= 2.8889 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C6H14O12P2\MILO\09-Jan-2007\0\ \#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\alpha_D_glucose_1_6_bisphosphate_3 929\\0,1\C,0.9062283687,-0.4479647345,0.815166456\C,2.3767760066,-0.39 54483542,1.2515292737\C,3.2115195189,0.1775047712,0.0805217149\C,2.642 67266,1.5284811924,-0.3796110178\C,1.1274596962,1.4602901399,-0.657622 8296\C,0.7564787864,0.8759520762,-2.0257461312\O,0.1205313295,-0.84928 30152,1.9167079705\O,2.5847834371,0.325640249,2.4396336024\O,3.1791056 181,-0.6657381613,-1.0684978298\O,2.9211275776,2.4427056364,0.68687008 1\O,0.4242160478,0.8344749437,0.4198845023\O,-0.5988085153,1.237272580 8,-2.35761494\P,-1.8440224787,0.3144495206,-1.9432600899\O,-2.68074761 97,1.0190501212,-0.8008639227\O,-1.4390932431,-1.1023272173,-1.6685086 357\O,-2.7612875491,0.5502473293,-3.2405079907\P,-1.4139125638,-1.3147 607962,1.704525294\O,-1.6388053263,-2.1132382853,3.0721292803\O,-1.393 0647053,-2.4336551835,0.5838356955\O,-2.4030520776,-0.2094738014,1.500 0442559\H,0.7885730658,-1.1654106381,-0.00566459\H,2.6957341852,-1.426 5929178,1.4528322525\H,4.2379325157,0.3398482209,0.4355130302\H,3.1688 366735,1.8368278743,-1.2940634144\H,0.7395572632,2.4876422003,-0.65785 36666\H,1.3751694974,1.3307400516,-2.8038428143\H,0.8821643334,-0.2055 941315,-2.0708077979\H,2.4980389373,1.2705542528,2.2144103726\H,3.5848 415025,-1.5150326321,-0.834756595\H,2.4684751425,3.2811474857,0.503990 021\H,-2.5555975874,0.6065260231,0.115402023\H,-3.7025249735,0.5363677 411,-3.0017949666\H,-2.4632829196,-1.8180857629,3.4916633372\H,-1.4949 420085,-2.0325607511,-0.3343265995\\Version=IA64L-G03RevC.02\State=1-A \HF=-1822.6083492\RMSD=3.446e-09\RMSF=2.150e-05\Dipole=0.7024947,0.646 9094,-0.6163095\PG=C01 [X(C6H14O12P2)]\\@ O WAD SOME POWER THE GIFTIE GIE US TO SEE OURSELS AS OTHERS SEE US..... IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 0 days 4 hours 23 minutes 6.3 seconds. File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 03 at Tue Jan 9 18:35:00 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-14350.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 22988. 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 9-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ------------------------------------- alpha_D_glucose_1_6_bisphosphate_3929 ------------------------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,0.9062283687,-0.4479647345,0.815166456 C,0,2.3767760066,-0.3954483542,1.2515292737 C,0,3.2115195189,0.1775047712,0.0805217149 C,0,2.64267266,1.5284811924,-0.3796110178 C,0,1.1274596962,1.4602901399,-0.6576228296 C,0,0.7564787864,0.8759520762,-2.0257461312 O,0,0.1205313295,-0.8492830152,1.9167079705 O,0,2.5847834371,0.325640249,2.4396336024 O,0,3.1791056181,-0.6657381613,-1.0684978298 O,0,2.9211275776,2.4427056364,0.686870081 O,0,0.4242160478,0.8344749437,0.4198845023 O,0,-0.5988085153,1.2372725808,-2.35761494 P,0,-1.8440224787,0.3144495206,-1.9432600899 O,0,-2.6807476197,1.0190501212,-0.8008639227 O,0,-1.4390932431,-1.1023272173,-1.6685086357 O,0,-2.7612875491,0.5502473293,-3.2405079907 P,0,-1.4139125638,-1.3147607962,1.704525294 O,0,-1.6388053263,-2.1132382853,3.0721292803 O,0,-1.3930647053,-2.4336551835,0.5838356955 O,0,-2.4030520776,-0.2094738014,1.5000442559 H,0,0.7885730658,-1.1654106381,-0.00566459 H,0,2.6957341852,-1.4265929178,1.4528322525 H,0,4.2379325157,0.3398482209,0.4355130302 H,0,3.1688366735,1.8368278743,-1.2940634144 H,0,0.7395572632,2.4876422003,-0.6578536666 H,0,1.3751694974,1.3307400516,-2.8038428143 H,0,0.8821643334,-0.2055941315,-2.0708077979 H,0,2.4980389373,1.2705542528,2.2144103726 H,0,3.5848415025,-1.5150326321,-0.834756595 H,0,2.4684751425,3.2811474857,0.503990021 H,0,-2.5555975874,0.6065260231,0.115402023 H,0,-3.7025249735,0.5363677411,-3.0017949666 H,0,-2.4632829196,-1.8180857629,3.4916633372 H,0,-1.4949420085,-2.0325607511,-0.3343265995 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534823 0.000000 3 C 2.499056 1.548009 0.000000 4 C 2.889476 2.536301 1.536374 0.000000 5 C 2.420638 2.940989 2.556111 1.542015 0.000000 6 C 3.137828 3.870705 3.309293 2.587138 1.533245 7 O 1.411301 2.395635 3.738995 4.157889 3.602112 8 O 2.460672 1.405286 2.445435 3.065668 3.606136 9 O 2.959998 2.469679 1.425607 2.361551 2.982963 10 O 3.525940 2.944533 2.362863 1.432035 2.447457 11 O 1.425916 2.452924 2.883719 2.458127 1.430810 12 O 3.895087 4.954372 4.646097 3.808478 2.433046 13 P 3.969140 5.340953 5.447288 4.904009 3.434461 14 O 4.198819 5.638410 6.016964 5.364306 3.836359 15 O 3.478127 4.856661 5.130816 5.024263 3.765115 16 O 5.558381 6.890024 6.844165 6.192290 4.756241 17 P 2.631606 3.926788 5.124341 5.374340 4.442885 18 O 3.787376 4.731837 6.141895 6.596036 5.859469 19 O 3.046839 4.337257 5.317300 5.737066 4.801778 20 O 3.387812 4.789896 5.804155 5.657997 4.461855 21 H 1.096510 2.166972 2.771555 3.291591 2.726573 22 H 2.136975 1.097960 2.173108 3.477517 3.904817 23 H 3.444567 2.161122 1.098134 2.149914 3.482151 24 H 3.845585 3.477134 2.155147 1.099159 2.171188 25 H 3.288671 3.826021 3.463023 2.149246 1.098144 26 H 4.059671 4.519843 3.608558 2.742730 2.164348 27 H 2.896234 3.647990 3.193881 2.994420 2.198279 28 H 2.728562 1.928058 2.501458 2.610822 3.187956 29 H 3.322025 2.658097 1.960048 3.218356 3.862984 30 H 4.055086 3.752943 3.219323 1.970516 2.542280 31 H 3.685900 5.159753 5.783158 5.302552 3.858937 32 H 6.064546 7.477764 7.578487 6.936979 5.447708 33 H 4.516024 5.519807 6.915320 7.228904 6.392007 34 H 3.098047 4.492803 5.216059 5.459206 4.379671 6 7 8 9 10 6 C 0.000000 7 O 4.350151 0.000000 8 O 4.856455 2.779646 0.000000 9 O 3.026922 4.277852 3.693648 0.000000 10 O 3.807717 4.493666 2.768984 3.579147 0.000000 11 O 2.468446 2.273268 3.001058 3.472080 2.981988 12 O 1.441351 4.810509 5.829230 4.422206 4.807485 13 P 2.661709 4.484763 6.230907 5.192089 5.844118 14 O 3.651758 4.327012 6.221532 6.103116 5.968346 15 O 2.976868 3.917938 5.925159 4.677433 6.093159 16 O 3.735828 6.071280 7.803520 6.440848 7.162090 17 P 4.839912 1.617470 4.384161 5.404323 5.826384 18 O 6.376596 2.455167 4.918016 6.515544 6.873069 19 O 4.731168 2.564714 5.184686 5.173053 6.511664 20 O 4.857158 2.636558 5.103693 6.161661 6.003515 21 H 2.872094 2.059547 3.380693 2.663444 4.248046 22 H 4.600319 2.679578 2.014053 2.677621 3.950819 23 H 4.297176 4.534420 2.598000 2.096275 2.493825 24 H 2.697798 5.178456 4.070049 2.512732 2.086275 25 H 2.113992 4.259886 4.203991 4.007971 2.563113 26 H 1.093181 5.348852 5.474252 3.201802 3.976372 27 H 1.089757 4.110317 4.850279 2.547999 4.333088 28 H 4.600834 3.199200 0.975250 3.871765 1.971376 29 H 3.890360 4.473838 3.887136 0.969824 4.291801 30 H 3.887861 4.956720 3.534864 4.307623 0.970219 31 H 3.953094 3.539173 5.648404 5.992253 5.804537 32 H 4.577194 6.381807 8.317680 7.248416 7.817490 33 H 6.933002 3.177288 5.584380 7.345715 7.417081 34 H 4.048363 3.012815 5.468101 4.924828 6.369656 11 12 13 14 15 11 O 0.000000 12 O 2.987194 0.000000 13 P 3.316592 1.604322 0.000000 14 O 3.341421 2.608748 1.581657 0.000000 15 O 3.403603 2.579665 1.498904 2.606675 0.000000 16 O 4.860730 2.434711 1.606184 2.485584 2.636358 17 P 3.106160 4.866030 4.018166 3.650825 3.379811 18 O 4.469840 6.464491 5.575833 5.088905 4.851337 19 O 3.743002 4.770606 3.760539 3.936584 2.616793 20 O 3.201565 4.497767 3.527514 2.623083 3.430179 21 H 2.076870 3.637222 3.588150 4.176170 2.780562 22 H 3.367373 5.698219 5.930773 6.321936 5.190830 23 H 3.845690 5.656942 6.530650 7.061025 6.223777 24 H 3.387517 3.960525 5.279001 5.927026 5.478308 25 H 1.998480 2.498767 3.612467 3.725010 4.319239 26 H 3.397500 2.025943 3.483769 4.534263 3.889585 27 H 2.737701 2.087439 2.778274 3.975783 2.520756 28 H 2.776910 5.522227 6.087188 5.997913 6.017361 29 H 4.133263 5.234234 5.835096 6.758723 5.109343 30 H 3.189400 4.666309 5.778232 5.773580 6.261285 31 H 3.003991 3.216003 2.197666 1.012611 2.710922 32 H 5.369055 3.246427 2.150297 2.474087 3.096142 33 H 4.980919 6.857517 5.871080 5.149992 5.309298 34 H 3.531557 3.948235 2.866877 3.306981 1.627420 16 17 18 19 20 16 O 0.000000 17 P 5.454084 0.000000 18 O 6.942875 1.599526 0.000000 19 O 5.039971 1.583763 2.520845 0.000000 20 O 4.814389 1.497287 2.584539 2.608926 0.000000 21 H 5.099922 2.792490 4.032785 2.591428 3.656152 22 H 7.464210 4.118865 4.677803 4.299722 5.242254 23 H 7.908633 6.024241 6.892418 6.278730 6.748160 24 H 6.372622 6.318674 7.601321 6.524912 6.560513 25 H 4.762302 4.967548 6.382592 5.505364 4.669791 26 H 4.232035 5.924782 7.447958 5.771495 5.930486 27 H 3.900543 4.555805 6.036903 4.145848 4.852180 28 H 7.611537 4.716694 5.412875 5.614324 5.169284 29 H 7.094108 5.610312 6.550427 5.256978 6.558250 30 H 6.987811 6.134867 7.250137 6.897596 6.075223 31 H 3.362679 2.742280 4.120663 3.288406 1.614422 32 H 0.971136 5.551025 6.940598 5.197248 4.744625 33 H 7.142824 2.132692 0.971024 3.159075 2.560822 34 H 4.089061 2.163035 3.410447 1.007114 2.741027 21 22 23 24 25 21 H 0.000000 22 H 2.415097 0.000000 23 H 3.789264 2.556096 0.000000 24 H 4.042161 4.291757 2.524945 0.000000 25 H 3.711138 4.858277 4.248188 2.594171 0.000000 26 H 3.795348 5.240807 4.435167 2.398500 2.519463 27 H 2.279216 4.146795 4.223782 3.162861 3.044716 28 H 3.712806 2.809571 2.656674 3.616632 3.580986 29 H 2.937473 2.455890 2.341089 3.408664 4.914096 30 H 4.780554 4.807782 3.433207 2.410303 2.229056 31 H 3.786541 5.787813 6.806294 6.022407 3.872282 32 H 5.660637 8.039567 8.654743 7.198830 5.388286 33 H 4.819943 5.561075 7.674830 8.245141 6.783507 34 H 2.464632 4.595966 6.251946 6.135478 5.052711 26 27 28 29 30 26 H 0.000000 27 H 1.772207 0.000000 28 H 5.142696 4.811773 0.000000 29 H 4.105895 3.247602 4.270603 0.000000 30 H 3.992639 4.615553 2.639867 5.103123 0.000000 31 H 4.949485 4.154186 5.512351 6.565730 5.704902 32 H 5.143267 4.736731 8.136020 7.874643 7.609572 33 H 8.017619 6.688291 5.982122 7.442416 7.697442 34 H 5.064370 3.464651 5.774991 5.130542 6.681837 31 32 33 34 31 H 0.000000 32 H 3.322240 0.000000 33 H 4.157692 7.017419 0.000000 34 H 2.879588 4.311404 3.952453 0.000000 Framework group C1[X(C6H14O12P2)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.989215 0.790691 0.287541 2 6 0 2.505947 0.929840 0.476859 3 6 0 3.094384 -0.477442 0.740734 4 6 0 2.685857 -1.452747 -0.373865 5 6 0 1.165615 -1.441597 -0.631838 6 6 0 0.345654 -2.279665 0.356163 7 8 0 0.460822 2.047223 -0.078110 8 8 0 3.149656 1.569470 -0.596146 9 8 0 2.604486 -1.048833 1.951464 10 8 0 3.400136 -1.022324 -1.538025 11 8 0 0.667223 -0.107727 -0.771893 12 8 0 -0.957539 -2.547867 -0.198137 13 15 0 -2.198769 -1.561627 0.047894 14 8 0 -2.559156 -0.803652 -1.292716 15 8 0 -2.006447 -0.690150 1.252158 16 8 0 -3.364775 -2.661699 0.148383 17 15 0 -1.134138 2.312113 -0.031825 18 8 0 -1.135422 3.911531 -0.013274 19 8 0 -1.617393 1.892317 1.416809 20 8 0 -1.918902 1.737130 -1.169986 21 1 0 0.528400 0.452320 1.223217 22 1 0 2.669226 1.561788 1.359752 23 1 0 4.189667 -0.398428 0.743764 24 1 0 3.000533 -2.465673 -0.085576 25 1 0 0.989298 -1.888827 -1.619167 26 1 0 0.811035 -3.260167 0.486858 27 1 0 0.251747 -1.807341 1.333742 28 1 0 3.183879 0.925874 -1.328079 29 1 0 2.892252 -0.490364 2.690288 30 1 0 3.079327 -1.525007 -2.303345 31 1 0 -2.276150 0.168530 -1.304995 32 1 0 -4.195539 -2.314752 -0.215712 33 1 0 -1.750613 4.246148 -0.685925 34 1 0 -1.880992 0.920762 1.446373 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3556254 0.2799904 0.1876710 270 basis functions, 420 primitive gaussians, 270 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 2356.5706374544 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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) 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) SCF Done: E(RPBE+HF-PBE) = -1811.83701624 A.U. after 12 cycles Convg = 0.2843D-08 -V/T = 2.0092 S**2 = 0.0000 NROrb= 270 NOA= 88 NOB= 88 NVA= 182 NVB= 182 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 C Isotropic = 122.2554 Anisotropy = 30.3147 XX= 115.9899 YX= -4.0627 ZX= 10.8860 XY= -6.6147 YY= 140.6678 ZY= 8.9328 XZ= 11.8480 YZ= 4.5523 ZZ= 110.1084 Eigenvalues: 99.5110 124.7899 142.4652 2 C Isotropic = 141.4199 Anisotropy = 41.6948 XX= 136.3847 YX= -1.8863 ZX= -9.6706 XY= 5.4338 YY= 133.6542 ZY= -22.6503 XZ= -15.8926 YZ= -13.6705 ZZ= 154.2209 Eigenvalues: 121.0723 133.9710 169.2164 3 C Isotropic = 140.9318 Anisotropy = 46.1414 XX= 135.8191 YX= 5.3714 ZX= -22.0047 XY= 3.0259 YY= 132.0618 ZY= -19.7616 XZ= -12.5087 YZ= -12.6289 ZZ= 154.9146 Eigenvalues: 121.2852 129.8175 171.6928 4 C Isotropic = 142.6569 Anisotropy = 51.2608 XX= 134.6692 YX= 8.2081 ZX= -17.0096 XY= 5.6065 YY= 130.3060 ZY= -11.7164 XZ= -18.5610 YZ= -16.3658 ZZ= 162.9953 Eigenvalues: 125.0300 126.1099 176.8307 5 C Isotropic = 129.2578 Anisotropy = 17.5544 XX= 137.3932 YX= -6.7695 ZX= -6.8129 XY= -2.1472 YY= 134.8805 ZY= 1.5076 XZ= -2.3464 YZ= -6.6416 ZZ= 115.4997 Eigenvalues: 114.0115 132.8012 140.9607 6 C Isotropic = 147.5024 Anisotropy = 63.3842 XX= 184.0056 YX= 11.1921 ZX= 18.8325 XY= 9.6434 YY= 127.6000 ZY= -7.2388 XZ= 14.1907 YZ= -7.9998 ZZ= 130.9016 Eigenvalues: 116.2690 136.4797 189.7586 7 O Isotropic = 229.3619 Anisotropy = 65.4357 XX= 264.1793 YX= -10.2828 ZX= 12.1459 XY= 9.4633 YY= 194.5706 ZY= 35.1808 XZ= 20.3119 YZ= 31.9749 ZZ= 229.3357 Eigenvalues: 173.2705 241.8296 272.9857 8 O Isotropic = 318.2930 Anisotropy = 41.2765 XX= 294.8447 YX= -8.2691 ZX= 22.7410 XY= -0.4603 YY= 343.6202 ZY= 16.6745 XZ= -9.8996 YZ= -1.1614 ZZ= 316.4141 Eigenvalues: 292.2895 316.7788 345.8107 9 O Isotropic = 310.9388 Anisotropy = 86.8439 XX= 275.5502 YX= 9.9258 ZX= 38.0820 XY= 1.9071 YY= 321.2681 ZY= 48.3110 XZ= 9.2802 YZ= 19.8443 ZZ= 335.9980 Eigenvalues: 266.6078 297.3739 368.8347 10 O Isotropic = 299.2932 Anisotropy = 102.2335 XX= 301.2314 YX= 27.1529 ZX= 25.2861 XY= 23.7317 YY= 259.9827 ZY= 63.4284 XZ= 0.6204 YZ= 31.6834 ZZ= 336.6656 Eigenvalues: 232.5711 297.8598 367.4489 11 O Isotropic = 303.7376 Anisotropy = 64.4575 XX= 278.4373 YX= -4.0407 ZX= 34.5004 XY= -25.9571 YY= 309.4318 ZY= -20.2347 XZ= 32.5024 YZ= 4.2712 ZZ= 323.3438 Eigenvalues: 258.7027 305.8009 346.7093 12 O Isotropic = 262.6938 Anisotropy = 69.9737 XX= 253.5983 YX= -13.0805 ZX= -34.4053 XY= -30.3055 YY= 268.7813 ZY= 11.8928 XZ= -35.6159 YZ= 13.6022 ZZ= 265.7019 Eigenvalues: 222.3065 256.4321 309.3429 13 P Isotropic = 432.6645 Anisotropy = 123.6865 XX= 399.6570 YX= 13.6476 ZX= -23.5105 XY= 2.5921 YY= 413.7152 ZY= 56.1586 XZ= -3.3919 YZ= 53.7623 ZZ= 484.6213 Eigenvalues: 375.8757 406.9957 515.1222 14 O Isotropic = 249.5609 Anisotropy = 95.3958 XX= 224.7244 YX= -13.7281 ZX= 20.7980 XY= -3.7506 YY= 234.0506 ZY= -26.9832 XZ= 14.4107 YZ= -48.1503 ZZ= 289.9077 Eigenvalues: 215.1665 220.3582 313.1582 15 O Isotropic = 233.7807 Anisotropy = 53.3400 XX= 201.3929 YX= 6.2774 ZX= -2.0235 XY= 11.8233 YY= 234.3105 ZY= 9.0510 XZ= -10.0927 YZ= 13.2458 ZZ= 265.6388 Eigenvalues: 197.9284 234.0730 269.3407 16 O Isotropic = 264.6105 Anisotropy = 86.9912 XX= 277.5215 YX= 34.6048 ZX= -9.3867 XY= 55.2696 YY= 272.0657 ZY= -13.2845 XZ= -5.8340 YZ= -13.6370 ZZ= 244.2442 Eigenvalues: 228.2306 242.9963 322.6046 17 P Isotropic = 427.2025 Anisotropy = 126.6614 XX= 401.4331 YX= 11.7387 ZX= 41.6434 XY= 18.8277 YY= 410.6150 ZY= 43.1892 XZ= 49.5996 YZ= 39.9618 ZZ= 469.5593 Eigenvalues: 377.0845 392.8795 511.6434 18 O Isotropic = 270.0084 Anisotropy = 93.5304 XX= 239.5707 YX= 12.1189 ZX= 8.8371 XY= -8.3612 YY= 330.7893 ZY= 1.0650 XZ= 6.4273 YZ= 22.3990 ZZ= 239.6652 Eigenvalues: 231.4704 246.1928 332.3620 19 O Isotropic = 253.0172 Anisotropy = 80.3497 XX= 231.8761 YX= 7.9317 ZX= -4.9790 XY= 6.1833 YY= 224.3470 ZY= -0.1314 XZ= -23.7010 YZ= -15.2468 ZZ= 302.8284 Eigenvalues: 220.1035 232.3644 306.5837 20 O Isotropic = 217.0071 Anisotropy = 74.6925 XX= 208.5528 YX= 9.2746 ZX= 40.6875 XY= 4.3395 YY= 205.4859 ZY= 11.2288 XZ= 35.2434 YZ= 14.9475 ZZ= 236.9825 Eigenvalues: 182.0612 202.1579 266.8021 21 H Isotropic = 26.8500 Anisotropy = 3.8508 XX= 28.4615 YX= -1.9646 ZX= 0.0459 XY= -1.3081 YY= 26.2614 ZY= -0.8000 XZ= -1.9343 YZ= -0.4925 ZZ= 25.8272 Eigenvalues: 24.5473 26.5855 29.4172 22 H Isotropic = 28.7371 Anisotropy = 6.9384 XX= 27.1086 YX= 1.9457 ZX= 0.6742 XY= 1.5358 YY= 28.0188 ZY= 1.9529 XZ= 1.9497 YZ= 3.5572 ZZ= 31.0840 Eigenvalues: 25.6289 27.2198 33.3627 23 H Isotropic = 28.0400 Anisotropy = 8.2222 XX= 33.3579 YX= 0.5429 ZX= 1.2387 XY= 0.6584 YY= 23.8558 ZY= -0.7292 XZ= 0.6753 YZ= -0.7980 ZZ= 26.9063 Eigenvalues: 23.6076 26.9909 33.5215 24 H Isotropic = 28.4109 Anisotropy = 6.8762 XX= 27.3912 YX= -1.7208 ZX= -2.3835 XY= -3.3583 YY= 31.4617 ZY= -1.7249 XZ= -0.3327 YZ= -2.6068 ZZ= 26.3797 Eigenvalues: 24.0068 28.2308 32.9950 25 H Isotropic = 28.0645 Anisotropy = 7.4977 XX= 27.2328 YX= -0.0088 ZX= -1.7957 XY= 0.5208 YY= 28.7190 ZY= 4.7172 XZ= -1.0688 YZ= 4.2098 ZZ= 28.2415 Eigenvalues: 23.5963 27.5341 33.0629 26 H Isotropic = 28.2020 Anisotropy = 8.4585 XX= 30.7898 YX= -2.2822 ZX= 2.3669 XY= -0.5931 YY= 31.6433 ZY= -2.3592 XZ= 1.8872 YZ= -3.5064 ZZ= 22.1728 Eigenvalues: 21.0478 29.7171 33.8409 27 H Isotropic = 26.9590 Anisotropy = 6.0132 XX= 29.4429 YX= 2.3658 ZX= 3.0658 XY= 1.6110 YY= 23.8866 ZY= -0.3055 XZ= 0.6060 YZ= 0.1781 ZZ= 27.5475 Eigenvalues: 23.1509 26.7584 30.9678 28 H Isotropic = 29.4186 Anisotropy = 18.2971 XX= 21.5054 YX= 2.2227 ZX= -5.8354 XY= 0.2608 YY= 33.3991 ZY= 8.4130 XZ= -4.6360 YZ= 7.2257 ZZ= 33.3514 Eigenvalues: 18.2732 28.3660 41.6167 29 H Isotropic = 32.4248 Anisotropy = 20.2922 XX= 25.8947 YX= 2.9743 ZX= 4.9113 XY= 3.4200 YY= 29.1707 ZY= 5.6247 XZ= 5.0566 YZ= 5.5571 ZZ= 42.2089 Eigenvalues: 23.7785 27.5429 45.9529 30 H Isotropic = 32.2203 Anisotropy = 19.0482 XX= 27.3459 YX= 2.8556 ZX= -0.3699 XY= 2.0602 YY= 28.4439 ZY= 7.7444 XZ= 0.0461 YZ= 8.4596 ZZ= 40.8711 Eigenvalues: 23.1887 28.5531 44.9191 31 H Isotropic = 21.6800 Anisotropy = 31.5820 XX= 12.3545 YX= 7.5547 ZX= 2.7191 XY= 7.7741 YY= 40.7165 ZY= -2.0792 XZ= 2.3652 YZ= -2.4191 ZZ= 11.9691 Eigenvalues: 8.0515 14.2539 42.7346 32 H Isotropic = 29.1285 Anisotropy = 18.6561 XX= 40.2783 YX= 0.4047 ZX= 4.9070 XY= 0.7089 YY= 24.2263 ZY= -1.5289 XZ= 4.8908 YZ= -0.9364 ZZ= 22.8810 Eigenvalues: 21.0382 24.7815 41.5659 33 H Isotropic = 29.0953 Anisotropy = 19.1864 XX= 27.5015 YX= -6.4783 ZX= 6.1334 XY= -6.3631 YY= 32.1241 ZY= -6.1662 XZ= 5.8826 YZ= -6.4482 ZZ= 27.6602 Eigenvalues: 21.5672 23.8324 41.8862 34 H Isotropic = 22.4355 Anisotropy = 29.8400 XX= 12.8686 YX= 6.5281 ZX= -2.9353 XY= 6.5910 YY= 40.7835 ZY= -1.1926 XZ= -3.3594 YZ= -0.5066 ZZ= 13.6545 Eigenvalues: 9.4087 15.5690 42.3289 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.93766 -76.93751 -19.16195 -19.15949 -19.15591 Alpha occ. eigenvalues -- -19.15290 -19.15204 -19.15041 -19.14068 -19.13250 Alpha occ. eigenvalues -- -19.13076 -19.10034 -19.09438 -19.09143 -10.30099 Alpha occ. eigenvalues -- -10.26251 -10.26122 -10.25354 -10.25256 -10.23951 Alpha occ. eigenvalues -- -6.72878 -6.72838 -4.86175 -4.86118 -4.86107 Alpha occ. eigenvalues -- -4.86101 -4.86055 -4.86033 -1.14756 -1.12907 Alpha occ. eigenvalues -- -1.11305 -1.09017 -1.07683 -1.07286 -1.06152 Alpha occ. eigenvalues -- -1.05278 -1.04663 -1.04500 -1.00417 -0.99488 Alpha occ. eigenvalues -- -0.83559 -0.81221 -0.75770 -0.69656 -0.69310 Alpha occ. eigenvalues -- -0.64755 -0.62959 -0.59985 -0.58016 -0.57943 Alpha occ. eigenvalues -- -0.57286 -0.56244 -0.55518 -0.54549 -0.53810 Alpha occ. eigenvalues -- -0.50512 -0.49580 -0.49127 -0.48582 -0.47735 Alpha occ. eigenvalues -- -0.46563 -0.45555 -0.44787 -0.43882 -0.42510 Alpha occ. eigenvalues -- -0.42163 -0.40551 -0.39366 -0.39013 -0.38461 Alpha occ. eigenvalues -- -0.38227 -0.37092 -0.36741 -0.36633 -0.36114 Alpha occ. eigenvalues -- -0.35587 -0.34989 -0.33597 -0.33173 -0.32655 Alpha occ. eigenvalues -- -0.31444 -0.31106 -0.30708 -0.30589 -0.29914 Alpha occ. eigenvalues -- -0.29776 -0.28879 -0.25431 Alpha virt. eigenvalues -- 0.05551 0.06724 0.08105 0.08684 0.10566 Alpha virt. eigenvalues -- 0.11614 0.11947 0.13183 0.13442 0.14287 Alpha virt. eigenvalues -- 0.14979 0.15456 0.16189 0.16722 0.17822 Alpha virt. eigenvalues -- 0.18033 0.18776 0.19396 0.20500 0.20820 Alpha virt. eigenvalues -- 0.21739 0.22921 0.23368 0.24051 0.25063 Alpha virt. eigenvalues -- 0.25770 0.26818 0.27722 0.29354 0.31620 Alpha virt. eigenvalues -- 0.32065 0.33257 0.34021 0.35312 0.45018 Alpha virt. eigenvalues -- 0.45727 0.48549 0.49447 0.51484 0.53022 Alpha virt. eigenvalues -- 0.54303 0.59376 0.61951 0.65368 0.66809 Alpha virt. eigenvalues -- 0.67870 0.69633 0.70291 0.71048 0.72580 Alpha virt. eigenvalues -- 0.74299 0.75619 0.76593 0.78332 0.79263 Alpha virt. eigenvalues -- 0.80970 0.85326 0.87123 0.88113 0.88951 Alpha virt. eigenvalues -- 0.93111 0.94680 0.94926 0.95301 0.96470 Alpha virt. eigenvalues -- 0.98376 0.99485 1.00497 1.01938 1.02263 Alpha virt. eigenvalues -- 1.04079 1.05087 1.05500 1.07092 1.07901 Alpha virt. eigenvalues -- 1.08482 1.09616 1.11144 1.12163 1.14074 Alpha virt. eigenvalues -- 1.15738 1.20638 1.24598 1.28299 1.43234 Alpha virt. eigenvalues -- 1.45270 1.47805 1.49771 1.50771 1.52066 Alpha virt. eigenvalues -- 1.53066 1.53945 1.54842 1.55494 1.56371 Alpha virt. eigenvalues -- 1.57788 1.58108 1.59378 1.60374 1.60908 Alpha virt. eigenvalues -- 1.61619 1.62384 1.63538 1.63852 1.65273 Alpha virt. eigenvalues -- 1.66319 1.67360 1.68730 1.69936 1.72016 Alpha virt. eigenvalues -- 1.73619 1.74888 1.75400 1.76763 1.78642 Alpha virt. eigenvalues -- 1.82094 1.83656 1.86937 1.91417 1.94607 Alpha virt. eigenvalues -- 1.96354 2.01138 2.02248 2.03093 2.06168 Alpha virt. eigenvalues -- 2.07248 2.07484 2.08633 2.08950 2.09881 Alpha virt. eigenvalues -- 2.12281 2.14201 2.15809 2.17437 2.17762 Alpha virt. eigenvalues -- 2.18515 2.20339 2.21441 2.24551 2.25760 Alpha virt. eigenvalues -- 2.27275 2.28041 2.32062 2.35109 2.36688 Alpha virt. eigenvalues -- 2.38773 2.41148 2.43539 2.45621 2.47819 Alpha virt. eigenvalues -- 2.49462 2.51715 2.58158 2.61592 2.62863 Alpha virt. eigenvalues -- 2.64554 2.66712 2.68490 2.69947 2.75255 Alpha virt. eigenvalues -- 2.77214 2.78349 2.79192 2.80601 2.81700 Alpha virt. eigenvalues -- 2.82491 2.84538 2.87167 2.90511 2.92711 Alpha virt. eigenvalues -- 3.06037 3.12925 3.15685 3.21359 3.27607 Alpha virt. eigenvalues -- 3.28977 3.31668 3.34571 3.37785 3.43208 Alpha virt. eigenvalues -- 3.45999 3.56440 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.365375 2 C 0.030393 3 C 0.030561 4 C 0.049440 5 C 0.010292 6 C -0.031335 7 O -0.559902 8 O -0.469430 9 O -0.479037 10 O -0.468217 11 O -0.524079 12 O -0.563040 13 P 1.235683 14 O -0.553348 15 O -0.580778 16 O -0.493259 17 P 1.226554 18 O -0.488661 19 O -0.539843 20 O -0.561627 21 H 0.161551 22 H 0.181155 23 H 0.195320 24 H 0.180266 25 H 0.204961 26 H 0.179419 27 H 0.198447 28 H 0.259164 29 H 0.272610 30 H 0.274075 31 H 0.335167 32 H 0.296491 33 H 0.300730 34 H 0.324901 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.526926 2 C 0.211548 3 C 0.225881 4 C 0.229706 5 C 0.215253 6 C 0.346531 7 O -0.559902 8 O -0.210266 9 O -0.206427 10 O -0.194142 11 O -0.524079 12 O -0.563040 13 P 1.235683 14 O -0.218182 15 O -0.580778 16 O -0.196768 17 P 1.226554 18 O -0.187930 19 O -0.214941 20 O -0.561627 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 5844.3141 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4578 Y= -2.4878 Z= -0.1177 Tot= 2.8859 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C6H14O12P2\MILO\09-Jan-2007\0\\ #T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\alpha_D_glucose_1_6 _bisphosphate_3929\\0,1\C,0,0.9062283687,-0.4479647345,0.815166456\C,0 ,2.3767760066,-0.3954483542,1.2515292737\C,0,3.2115195189,0.1775047712 ,0.0805217149\C,0,2.64267266,1.5284811924,-0.3796110178\C,0,1.12745969 62,1.4602901399,-0.6576228296\C,0,0.7564787864,0.8759520762,-2.0257461 312\O,0,0.1205313295,-0.8492830152,1.9167079705\O,0,2.5847834371,0.325 640249,2.4396336024\O,0,3.1791056181,-0.6657381613,-1.0684978298\O,0,2 .9211275776,2.4427056364,0.686870081\O,0,0.4242160478,0.8344749437,0.4 198845023\O,0,-0.5988085153,1.2372725808,-2.35761494\P,0,-1.8440224787 ,0.3144495206,-1.9432600899\O,0,-2.6807476197,1.0190501212,-0.80086392 27\O,0,-1.4390932431,-1.1023272173,-1.6685086357\O,0,-2.7612875491,0.5 502473293,-3.2405079907\P,0,-1.4139125638,-1.3147607962,1.704525294\O, 0,-1.6388053263,-2.1132382853,3.0721292803\O,0,-1.3930647053,-2.433655 1835,0.5838356955\O,0,-2.4030520776,-0.2094738014,1.5000442559\H,0,0.7 885730658,-1.1654106381,-0.00566459\H,0,2.6957341852,-1.4265929178,1.4 528322525\H,0,4.2379325157,0.3398482209,0.4355130302\H,0,3.1688366735, 1.8368278743,-1.2940634144\H,0,0.7395572632,2.4876422003,-0.6578536666 \H,0,1.3751694974,1.3307400516,-2.8038428143\H,0,0.8821643334,-0.20559 41315,-2.0708077979\H,0,2.4980389373,1.2705542528,2.2144103726\H,0,3.5 848415025,-1.5150326321,-0.834756595\H,0,2.4684751425,3.2811474857,0.5 03990021\H,0,-2.5555975874,0.6065260231,0.115402023\H,0,-3.7025249735, 0.5363677411,-3.0017949666\H,0,-2.4632829196,-1.8180857629,3.491663337 2\H,0,-1.4949420085,-2.0325607511,-0.3343265995\\Version=IA64L-G03RevC .02\State=1-A\HF=-1811.8370162\RMSD=2.843e-09\Dipole=0.6697245,0.62488 11,-0.6708858\PG=C01 [X(C6H14O12P2)]\\@ PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO... AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 0 days 0 hours 3 minutes 4.6 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 03 at Tue Jan 9 18:38:08 2007.