Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14344. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoen do site A\endo\Site A Endo Product Optimisation PM6 ex 3 jjr115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------------------------------------ Site A Endo Product Optimisation PM6 ex 3 jjr115 ------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.20617 -1.2407 1.92451 C 1.32006 -1.2407 1.92451 C 0.44955 1.16743 1.92451 C -0.72391 0.19154 1.92529 H 0.06847 2.22168 1.92454 H 1.70114 -2.29496 1.92451 C 1.30149 0.92368 3.16716 C 1.81868 -0.50876 3.16748 S 1.81856 -0.5088 0.68144 O 1.30019 0.92321 0.68106 C 1.59448 1.97031 4.25817 C 2.71175 -1.12665 4.25937 H 2.60599 2.21187 4.50997 H 0.78654 2.45597 4.76442 H 3.77692 -1.07665 4.17101 H 2.26709 -1.60597 5.10639 H -1.75653 0.47188 1.92624 H -0.82086 -2.11652 1.92403 O 0.5582 -0.90775 -0.32257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 estimate D2E/DX2 ! ! R2 R(1,4) 1.5229 estimate D2E/DX2 ! ! R3 R(1,18) 1.07 estimate D2E/DX2 ! ! R4 R(2,6) 1.121 estimate D2E/DX2 ! ! R5 R(2,8) 1.5262 estimate D2E/DX2 ! ! R6 R(2,9) 1.5262 estimate D2E/DX2 ! ! R7 R(3,4) 1.5262 estimate D2E/DX2 ! ! R8 R(3,5) 1.121 estimate D2E/DX2 ! ! R9 R(3,7) 1.5262 estimate D2E/DX2 ! ! R10 R(3,10) 1.5262 estimate D2E/DX2 ! ! R11 R(4,17) 1.07 estimate D2E/DX2 ! ! R12 R(7,8) 1.523 estimate D2E/DX2 ! ! R13 R(7,11) 1.54 estimate D2E/DX2 ! ! R14 R(8,12) 1.54 estimate D2E/DX2 ! ! R15 R(9,10) 1.5229 estimate D2E/DX2 ! ! R16 R(9,19) 1.66 estimate D2E/DX2 ! ! R17 R(11,13) 1.07 estimate D2E/DX2 ! ! R18 R(11,14) 1.07 estimate D2E/DX2 ! ! R19 R(12,15) 1.07 estimate D2E/DX2 ! ! R20 R(12,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.8743 estimate D2E/DX2 ! ! A2 A(2,1,18) 125.0628 estimate D2E/DX2 ! ! A3 A(4,1,18) 125.0628 estimate D2E/DX2 ! ! A4 A(1,2,6) 109.8732 estimate D2E/DX2 ! ! A5 A(1,2,8) 109.0686 estimate D2E/DX2 ! ! A6 A(1,2,9) 109.0637 estimate D2E/DX2 ! ! A7 A(6,2,8) 109.8744 estimate D2E/DX2 ! ! A8 A(6,2,9) 109.8745 estimate D2E/DX2 ! ! A9 A(8,2,9) 109.0639 estimate D2E/DX2 ! ! A10 A(4,3,5) 109.8742 estimate D2E/DX2 ! ! A11 A(4,3,7) 109.0651 estimate D2E/DX2 ! ! A12 A(4,3,10) 109.0642 estimate D2E/DX2 ! ! A13 A(5,3,7) 109.8724 estimate D2E/DX2 ! ! A14 A(5,3,10) 109.8752 estimate D2E/DX2 ! ! A15 A(7,3,10) 109.0672 estimate D2E/DX2 ! ! A16 A(1,4,3) 109.8736 estimate D2E/DX2 ! ! A17 A(1,4,17) 125.0632 estimate D2E/DX2 ! ! A18 A(3,4,17) 125.0632 estimate D2E/DX2 ! ! A19 A(3,7,8) 109.8738 estimate D2E/DX2 ! ! A20 A(3,7,11) 125.0631 estimate D2E/DX2 ! ! A21 A(8,7,11) 125.0631 estimate D2E/DX2 ! ! A22 A(2,8,7) 109.8743 estimate D2E/DX2 ! ! A23 A(2,8,12) 125.0629 estimate D2E/DX2 ! ! A24 A(7,8,12) 125.0629 estimate D2E/DX2 ! ! A25 A(2,9,10) 109.8738 estimate D2E/DX2 ! ! A26 A(2,9,19) 97.4333 estimate D2E/DX2 ! ! A27 A(10,9,19) 88.1321 estimate D2E/DX2 ! ! A28 A(3,10,9) 109.8742 estimate D2E/DX2 ! ! A29 A(7,11,13) 120.0 estimate D2E/DX2 ! ! A30 A(7,11,14) 120.0 estimate D2E/DX2 ! ! A31 A(13,11,14) 120.0 estimate D2E/DX2 ! ! A32 A(8,12,15) 120.0 estimate D2E/DX2 ! ! A33 A(8,12,16) 120.0 estimate D2E/DX2 ! ! A34 A(15,12,16) 120.0 estimate D2E/DX2 ! ! D1 D(4,1,2,6) 179.9686 estimate D2E/DX2 ! ! D2 D(4,1,2,8) 59.4764 estimate D2E/DX2 ! ! D3 D(4,1,2,9) -59.542 estimate D2E/DX2 ! ! D4 D(18,1,2,6) -0.0314 estimate D2E/DX2 ! ! D5 D(18,1,2,8) -120.5236 estimate D2E/DX2 ! ! D6 D(18,1,2,9) 120.458 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D8 D(2,1,4,17) -179.9476 estimate D2E/DX2 ! ! D9 D(18,1,4,3) -179.9476 estimate D2E/DX2 ! ! D10 D(18,1,4,17) 0.0524 estimate D2E/DX2 ! ! D11 D(1,2,8,7) -59.5342 estimate D2E/DX2 ! ! D12 D(1,2,8,12) 120.4658 estimate D2E/DX2 ! ! D13 D(6,2,8,7) 179.9743 estimate D2E/DX2 ! ! D14 D(6,2,8,12) -0.0257 estimate D2E/DX2 ! ! D15 D(9,2,8,7) 59.4841 estimate D2E/DX2 ! ! D16 D(9,2,8,12) -120.5159 estimate D2E/DX2 ! ! D17 D(1,2,9,10) 59.4798 estimate D2E/DX2 ! ! D18 D(1,2,9,19) -31.2197 estimate D2E/DX2 ! ! D19 D(6,2,9,10) 179.9683 estimate D2E/DX2 ! ! D20 D(6,2,9,19) 89.2688 estimate D2E/DX2 ! ! D21 D(8,2,9,10) -59.5415 estimate D2E/DX2 ! ! D22 D(8,2,9,19) -150.2411 estimate D2E/DX2 ! ! D23 D(5,3,4,1) 179.9705 estimate D2E/DX2 ! ! D24 D(5,3,4,17) -0.0295 estimate D2E/DX2 ! ! D25 D(7,3,4,1) -59.5413 estimate D2E/DX2 ! ! D26 D(7,3,4,17) 120.4587 estimate D2E/DX2 ! ! D27 D(10,3,4,1) 59.4794 estimate D2E/DX2 ! ! D28 D(10,3,4,17) -120.5206 estimate D2E/DX2 ! ! D29 D(4,3,7,8) 59.4837 estimate D2E/DX2 ! ! D30 D(4,3,7,11) -120.5163 estimate D2E/DX2 ! ! D31 D(5,3,7,8) 179.973 estimate D2E/DX2 ! ! D32 D(5,3,7,11) -0.027 estimate D2E/DX2 ! ! D33 D(10,3,7,8) -59.5352 estimate D2E/DX2 ! ! D34 D(10,3,7,11) 120.4648 estimate D2E/DX2 ! ! D35 D(4,3,10,9) -59.5417 estimate D2E/DX2 ! ! D36 D(5,3,10,9) 179.9679 estimate D2E/DX2 ! ! D37 D(7,3,10,9) 59.4778 estimate D2E/DX2 ! ! D38 D(3,7,8,2) 0.0447 estimate D2E/DX2 ! ! D39 D(3,7,8,12) -179.9553 estimate D2E/DX2 ! ! D40 D(11,7,8,2) -179.9553 estimate D2E/DX2 ! ! D41 D(11,7,8,12) 0.0447 estimate D2E/DX2 ! ! D42 D(3,7,11,13) -123.961 estimate D2E/DX2 ! ! D43 D(3,7,11,14) 56.039 estimate D2E/DX2 ! ! D44 D(8,7,11,13) 56.039 estimate D2E/DX2 ! ! D45 D(8,7,11,14) -123.961 estimate D2E/DX2 ! ! D46 D(2,8,12,15) 89.4459 estimate D2E/DX2 ! ! D47 D(2,8,12,16) -90.5541 estimate D2E/DX2 ! ! D48 D(7,8,12,15) -90.5541 estimate D2E/DX2 ! ! D49 D(7,8,12,16) 89.4459 estimate D2E/DX2 ! ! D50 D(2,9,10,3) 0.0517 estimate D2E/DX2 ! ! D51 D(19,9,10,3) 97.2815 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206173 -1.240704 1.924507 2 6 0 1.320060 -1.240704 1.924507 3 6 0 0.449554 1.167427 1.924507 4 6 0 -0.723911 0.191538 1.925288 5 1 0 0.068466 2.221682 1.924539 6 1 0 1.701136 -2.294955 1.924509 7 6 0 1.301485 0.923683 3.167155 8 6 0 1.818676 -0.508759 3.167482 9 16 0 1.818557 -0.508799 0.681443 10 8 0 1.300193 0.923214 0.681061 11 6 0 1.594479 1.970315 4.258171 12 6 0 2.711752 -1.126650 4.259374 13 1 0 2.605987 2.211869 4.509969 14 1 0 0.786544 2.455966 4.764417 15 1 0 3.776924 -1.076646 4.171011 16 1 0 2.267093 -1.605967 5.106388 17 1 0 -1.756533 0.471880 1.926243 18 1 0 -0.820861 -2.116523 1.924030 19 8 0 0.558196 -0.907751 -0.322575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 H 3.473261 3.681658 1.121018 2.179300 0.000000 6 H 2.179283 1.121010 3.681650 3.473255 4.802668 7 C 2.915781 2.495815 1.526228 2.486061 2.179273 8 C 2.486110 1.526220 2.495813 2.915169 3.473248 9 S 2.486046 1.526235 2.495819 2.915779 3.473274 10 O 2.915105 2.495815 1.526232 2.486051 2.179314 11 C 4.358782 3.978937 2.720564 3.739161 2.799596 12 C 3.738836 2.720554 3.978935 4.357677 4.863099 13 H 5.149090 4.500943 3.525008 4.674456 3.622645 14 H 4.766125 4.692025 3.136715 3.933162 2.938610 15 H 4.575888 3.333148 4.599351 5.187396 5.447776 16 H 4.046583 3.339859 4.595599 4.721920 5.441417 17 H 2.310100 3.521132 2.313138 1.070000 2.528326 18 H 1.070000 2.313137 3.521119 2.310096 4.428422 19 O 2.396768 2.395970 3.060644 2.811605 3.883646 6 7 8 9 10 6 H 0.000000 7 C 3.473258 0.000000 8 C 2.179287 1.522950 0.000000 9 S 2.179301 2.915156 2.486039 0.000000 10 O 3.473259 2.486094 2.915761 1.522945 0.000000 11 C 4.863115 1.540000 2.717660 4.357660 3.738815 12 C 2.799620 2.717657 1.540000 3.739134 4.358757 13 H 5.273976 2.272510 3.134318 4.762320 4.245735 14 H 5.610063 2.272510 3.522086 5.150297 4.391692 15 H 3.292407 3.337190 2.272510 4.041625 4.723704 16 H 3.304446 3.330488 2.272510 4.580950 5.187983 17 H 4.428414 3.330985 3.909533 3.910565 3.331329 18 H 2.528301 3.910571 3.331401 3.330964 3.909455 19 O 2.877505 4.010592 3.732091 1.660038 2.215914 11 12 13 14 15 11 C 0.000000 12 C 3.292338 0.000000 13 H 1.070000 3.349581 0.000000 14 H 1.070000 4.098369 1.853294 0.000000 15 H 3.748951 1.070000 3.507181 4.666246 0.000000 16 H 3.736533 1.070000 3.878974 4.336850 1.853294 17 H 4.348848 5.288134 5.360484 4.296402 6.168959 18 H 5.290021 4.348912 6.096339 5.617758 5.222058 19 O 5.508210 5.067541 6.105650 6.102804 5.530013 16 17 18 19 16 H 0.000000 17 H 5.533565 0.000000 18 H 4.463579 2.752329 0.000000 19 O 5.734237 3.509776 2.900028 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.799462 0.253226 1.587828 2 6 0 0.371616 1.054215 0.361144 3 6 0 -0.118823 -1.431763 -0.007991 4 6 0 0.507061 -1.225222 1.368595 5 1 0 -0.333565 -2.520089 -0.169591 6 1 0 0.586328 2.142535 0.522765 7 6 0 -1.414314 -0.629266 -0.092108 8 6 0 -1.122708 0.849197 0.128092 9 16 0 1.140036 0.549061 -0.856946 10 8 0 0.848940 -0.929664 -1.076035 11 6 0 -2.808666 -1.225701 -0.359778 12 6 0 -2.178407 1.970349 0.117221 13 1 0 -3.395070 -0.867988 -1.180188 14 1 0 -3.191066 -1.997820 0.274653 15 1 0 -2.411830 2.476566 -0.796102 16 1 0 -2.678488 2.243115 1.022990 17 1 0 0.710163 -2.003261 2.074502 18 1 0 1.239330 0.668548 2.470394 19 8 0 2.528847 0.102565 -0.064753 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6734677 0.9950298 0.8627896 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.510763377669 0.478528002665 3.000559156996 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.702252099574 1.992177110444 0.682463267133 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.224543463897 -2.705639529825 -0.015101683037 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.958207335122 -2.315334492912 2.586269068066 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -0.630345678546 -4.762277576705 -0.320480553519 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 1.107999887186 4.048804643197 0.987882469639 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -2.672665560048 -1.189140995032 -0.174059292745 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 -2.121610189029 1.604750232157 0.242059064372 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom S9 Shell 9 SPD 6 bf 27 - 35 2.154355513846 1.037574285224 -1.619392525036 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O10 Shell 10 SP 6 bf 36 - 39 1.604263385609 -1.756809716797 -2.033410669587 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 40 - 43 -5.307609744005 -2.316238874970 -0.679882335179 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 44 - 47 -4.116591974116 3.723420346491 0.221515498966 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 48 - 48 -6.415752150170 -1.640258965478 -2.230231887049 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 49 - 49 -6.030240249546 -3.775332280856 0.519018732396 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 50 - 50 -4.557699116420 4.680031230919 -1.504413892226 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -5.061608539087 4.238872474129 1.933171131121 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 52 - 52 1.342013735169 -3.785615341558 3.920240231556 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 53 - 53 2.341994571275 1.263373293058 4.668367516402 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 4.778828868264 0.193820112497 -0.122365557309 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9014914621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.298220039100 A.U. after 24 cycles NFock= 23 Conv=0.82D-08 -V/T= 1.0088 ********************************************************************** 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) Virtual (A) (A) (A) (A) (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 -- -1.24380 -1.06175 -1.01991 -0.94447 -0.92261 Alpha occ. eigenvalues -- -0.87118 -0.85764 -0.79325 -0.78557 -0.71758 Alpha occ. eigenvalues -- -0.65535 -0.63384 -0.60142 -0.59407 -0.56038 Alpha occ. eigenvalues -- -0.54495 -0.53952 -0.52550 -0.51482 -0.50187 Alpha occ. eigenvalues -- -0.49641 -0.45332 -0.44543 -0.38368 -0.37655 Alpha occ. eigenvalues -- -0.34658 -0.34094 -0.31576 -0.29828 Alpha virt. eigenvalues -- -0.08279 -0.01637 0.00229 0.01529 0.03382 Alpha virt. eigenvalues -- 0.05678 0.09089 0.09235 0.10914 0.11267 Alpha virt. eigenvalues -- 0.12033 0.12738 0.13626 0.14758 0.15344 Alpha virt. eigenvalues -- 0.16575 0.18522 0.19879 0.20087 0.21016 Alpha virt. eigenvalues -- 0.21435 0.21726 0.22204 0.22352 0.22493 Alpha virt. eigenvalues -- 0.23132 0.24637 0.25606 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.24380 -1.06175 -1.01991 -0.94447 -0.92261 1 1 C 1S 0.17799 -0.23324 0.06245 -0.28684 -0.15536 2 1PX -0.02424 0.04184 -0.05052 -0.00869 0.03657 3 1PY 0.00690 -0.04136 -0.08895 0.10422 -0.01598 4 1PZ -0.11264 0.07865 0.00749 0.00785 0.00470 5 2 C 1S 0.38751 -0.41550 -0.10627 0.07402 -0.16463 6 1PX 0.05097 0.02133 -0.14003 -0.16700 0.10787 7 1PY -0.11405 0.00379 -0.05352 0.07910 -0.01910 8 1PZ -0.09441 -0.01453 0.07732 -0.11170 -0.07375 9 3 C 1S 0.18848 0.01785 0.49989 -0.22502 0.06205 10 1PX 0.05277 0.09772 -0.05091 -0.07544 -0.13410 11 1PY 0.10781 0.00421 0.04814 0.04342 -0.02753 12 1PZ -0.02300 -0.12429 0.01799 -0.12818 0.02773 13 4 C 1S 0.12022 -0.10187 0.26871 -0.38266 -0.05511 14 1PX -0.00748 0.01395 -0.07343 0.00135 -0.02297 15 1PY 0.05941 -0.06178 -0.00430 -0.04355 -0.04994 16 1PZ -0.06424 -0.00621 -0.10502 0.03752 -0.01908 17 5 H 1S 0.03773 0.00716 0.20121 -0.10153 0.05617 18 6 H 1S 0.11287 -0.17596 -0.07235 0.04723 -0.07660 19 7 C 1S 0.11627 -0.11557 0.40523 0.19781 0.30258 20 1PX 0.08337 -0.01813 0.09632 -0.10492 -0.14914 21 1PY 0.02927 -0.05675 -0.04497 0.13676 -0.11854 22 1PZ 0.00522 -0.03081 0.01745 -0.03226 -0.02959 23 8 C 1S 0.16485 -0.25460 0.17986 0.41400 -0.11925 24 1PX 0.10653 -0.09254 -0.02902 -0.06957 -0.08278 25 1PY -0.03713 -0.00103 -0.11758 0.04491 -0.10931 26 1PZ -0.00669 -0.02121 -0.00309 -0.03716 -0.03584 27 9 S 1S 0.55353 0.00503 -0.31911 0.02906 0.18597 28 1PX -0.09171 0.04393 -0.10577 -0.12200 0.19333 29 1PY -0.15308 -0.28433 -0.03015 -0.00086 -0.01293 30 1PZ 0.18635 -0.16840 -0.08867 -0.07499 0.05932 31 1D 0 -0.00844 -0.04005 -0.00322 -0.01402 -0.00306 32 1D+1 -0.01728 0.02803 -0.00662 -0.01358 0.02792 33 1D-1 0.02066 -0.00146 -0.01954 0.01794 -0.00901 34 1D+2 -0.01648 -0.04814 -0.00339 -0.01335 0.02344 35 1D-2 0.00409 0.03220 0.02060 0.00334 -0.01454 36 10 O 1S 0.40589 0.66808 0.12975 0.12888 -0.21027 37 1PX -0.02443 -0.00378 -0.15502 0.00250 0.06159 38 1PY 0.18875 0.10972 -0.13076 0.07375 0.04600 39 1PZ 0.12217 0.04214 0.09686 -0.07609 -0.01120 40 11 C 1S 0.00540 -0.03182 0.18619 0.20714 0.49984 41 1PX 0.01253 -0.01609 0.08066 0.02783 0.05352 42 1PY 0.00435 -0.01312 0.02074 0.04324 0.01118 43 1PZ 0.00115 -0.00728 0.01716 -0.00189 0.01189 44 12 C 1S 0.01707 -0.08493 0.04958 0.35349 -0.10924 45 1PX 0.02064 -0.04360 0.01194 0.06748 -0.03421 46 1PY -0.01244 0.03174 -0.03393 -0.07313 0.00221 47 1PZ -0.00074 -0.00301 -0.00002 -0.00678 -0.00680 48 13 H 1S 0.00148 -0.01161 0.06730 0.10190 0.22280 49 14 H 1S 0.00126 -0.01109 0.07621 0.07868 0.23133 50 15 H 1S 0.00588 -0.02981 0.01665 0.15099 -0.04488 51 16 H 1S 0.00431 -0.03046 0.01844 0.14418 -0.04724 52 17 H 1S 0.02217 -0.02872 0.09191 -0.15572 -0.01677 53 18 H 1S 0.04210 -0.08040 0.00829 -0.11620 -0.06772 54 19 O 1S 0.13667 0.00942 -0.24207 -0.18917 0.44480 55 1PX -0.13368 0.00435 0.11523 0.06006 -0.12173 56 1PY 0.02484 -0.03168 -0.05014 -0.01713 0.04984 57 1PZ -0.04137 -0.03167 0.06320 0.00676 -0.08243 6 7 8 9 10 O O O O O Eigenvalues -- -0.87118 -0.85764 -0.79325 -0.78557 -0.71758 1 1 C 1S 0.03503 0.48750 -0.14880 0.10755 -0.25030 2 1PX 0.00541 0.00915 0.03593 0.01457 -0.08008 3 1PY -0.09538 -0.02530 0.01657 0.23581 -0.13733 4 1PZ 0.03486 0.06792 -0.04166 -0.03149 -0.06781 5 2 C 1S -0.19571 0.01052 0.10785 0.21096 0.11747 6 1PX -0.05453 0.04407 0.18292 -0.00230 -0.27127 7 1PY -0.01481 -0.03709 0.14495 0.12950 0.11550 8 1PZ 0.06031 0.23581 -0.12467 0.22016 -0.09635 9 3 C 1S 0.06732 -0.29762 0.21490 0.11022 -0.08423 10 1PX 0.05265 0.08547 0.11206 0.04638 0.23117 11 1PY -0.02210 0.02251 -0.18306 -0.04719 -0.06785 12 1PZ 0.08215 0.03339 -0.00026 -0.25598 0.12068 13 4 C 1S 0.19636 0.17997 0.07764 -0.33500 0.29775 14 1PX 0.00024 0.09030 -0.01241 0.00839 0.01079 15 1PY -0.01041 0.16066 -0.14087 0.04753 -0.17344 16 1PZ -0.00520 0.14634 -0.07896 -0.06783 0.03635 17 5 H 1S 0.02889 -0.14839 0.18805 0.09067 -0.03229 18 6 H 1S -0.08411 0.01414 0.13254 0.18287 0.07702 19 7 C 1S -0.04691 -0.07722 -0.29053 -0.03735 -0.23901 20 1PX 0.04737 -0.23103 -0.06561 0.01298 -0.07348 21 1PY 0.08080 0.00594 -0.23667 -0.06193 0.14690 22 1PZ 0.03766 -0.01319 -0.03992 -0.03654 0.02645 23 8 C 1S 0.19794 -0.04138 -0.27739 -0.00575 0.25328 24 1PX -0.19542 -0.06986 -0.02626 0.07197 0.14787 25 1PY 0.12183 0.06032 0.27109 0.06155 0.09792 26 1PZ 0.00887 0.04692 0.00169 0.05677 0.02646 27 9 S 1S -0.04410 -0.12355 0.12496 -0.31306 -0.12634 28 1PX 0.21145 0.02621 -0.06791 0.09950 -0.00501 29 1PY -0.08534 -0.09524 0.14106 0.07573 0.02159 30 1PZ 0.00399 -0.05014 0.07588 0.11236 -0.00257 31 1D 0 -0.01334 0.00119 0.01643 0.01573 -0.01475 32 1D+1 0.03716 0.00855 -0.01972 0.00999 -0.01017 33 1D-1 -0.02408 0.00529 0.01244 -0.01369 -0.00048 34 1D+2 0.01666 -0.02980 -0.00209 0.02945 0.01127 35 1D-2 -0.00639 0.01197 -0.01144 -0.00964 -0.02130 36 10 O 1S -0.02541 0.19458 -0.01319 0.23530 0.11959 37 1PX 0.05699 0.10541 -0.07031 -0.16313 0.05187 38 1PY -0.02823 0.04863 -0.10844 -0.35083 -0.11554 39 1PZ 0.02649 -0.07725 0.09204 0.08209 0.00413 40 11 C 1S -0.21157 0.37467 0.18980 0.03145 0.13751 41 1PX 0.00606 -0.06690 -0.10256 -0.01096 -0.18490 42 1PY 0.01941 -0.00610 -0.09244 -0.02259 -0.03765 43 1PZ 0.00330 -0.01044 -0.02095 -0.00989 -0.03120 44 12 C 1S 0.52125 0.11493 0.30741 -0.04315 -0.19284 45 1PX 0.00512 -0.01470 -0.06637 0.02170 0.16100 46 1PY -0.01957 0.00475 0.12357 0.00390 -0.11947 47 1PZ 0.00213 0.00863 -0.00517 0.01509 0.00563 48 13 H 1S -0.09980 0.20469 0.11685 0.01862 0.13610 49 14 H 1S -0.10967 0.19306 0.14533 0.02396 0.11480 50 15 H 1S 0.24834 0.05560 0.19456 -0.03046 -0.15537 51 16 H 1S 0.25098 0.06436 0.18389 -0.01894 -0.15634 52 17 H 1S 0.09737 0.08721 0.06465 -0.20522 0.23800 53 18 H 1S 0.01594 0.26273 -0.07981 0.09334 -0.20886 54 19 O 1S 0.48283 -0.09520 -0.24092 0.39903 0.20933 55 1PX -0.07264 0.01694 -0.01241 0.03672 0.06203 56 1PY 0.01600 -0.02551 0.02628 0.02401 -0.02579 57 1PZ -0.05754 0.03113 0.01538 0.04484 0.00192 11 12 13 14 15 O O O O O Eigenvalues -- -0.65535 -0.63384 -0.60142 -0.59407 -0.56038 1 1 C 1S -0.00015 -0.01715 0.16210 -0.00616 0.00762 2 1PX 0.03052 -0.16816 0.13796 0.00599 0.02146 3 1PY 0.13800 0.10231 0.06975 0.15076 -0.08893 4 1PZ 0.17277 -0.18379 0.34947 -0.15939 0.01351 5 2 C 1S 0.09793 0.06717 -0.17873 -0.02969 -0.04057 6 1PX -0.02550 -0.23115 -0.16590 0.19449 0.02052 7 1PY 0.37773 -0.10102 -0.03653 -0.01989 -0.07814 8 1PZ 0.09313 0.28055 -0.12617 0.22095 -0.10538 9 3 C 1S 0.03194 0.09949 0.16720 0.05845 -0.05956 10 1PX -0.26436 -0.12672 -0.01713 0.21183 0.03418 11 1PY -0.23553 0.00694 -0.20294 -0.18873 0.00944 12 1PZ 0.09466 0.23145 -0.12267 0.14422 -0.07028 13 4 C 1S 0.07130 -0.11528 -0.14514 -0.05287 -0.00528 14 1PX -0.04927 -0.16836 0.02135 -0.04016 0.05201 15 1PY -0.21762 0.08133 0.01290 -0.06376 0.06393 16 1PZ 0.15446 -0.23145 0.00800 -0.24010 0.05535 17 5 H 1S 0.18536 0.03326 0.23282 0.11064 -0.02752 18 6 H 1S 0.27805 -0.03185 -0.13569 0.01771 -0.07913 19 7 C 1S 0.15672 -0.15282 -0.21071 -0.00039 0.01086 20 1PX -0.05793 0.16013 0.13556 -0.21011 -0.07695 21 1PY -0.16792 -0.15331 0.04141 0.18107 -0.05843 22 1PZ 0.02910 0.13445 -0.04243 0.05665 0.14710 23 8 C 1S 0.00842 -0.02047 0.22251 0.13006 0.07305 24 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0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.83072 52 17 H 1S 0.00000 0.83000 53 18 H 1S 0.00000 0.00000 0.84513 54 19 O 1S 0.00000 0.00000 0.00000 1.94806 55 1PX 0.00000 0.00000 0.00000 0.00000 1.43477 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.72489 57 1PZ 0.00000 1.71665 Gross orbital populations: 1 1 1 C 1S 1.14792 2 1PX 0.93625 3 1PY 0.93547 4 1PZ 0.93611 5 2 C 1S 1.11949 6 1PX 1.09480 7 1PY 1.20607 8 1PZ 1.15485 9 3 C 1S 1.10611 10 1PX 0.84914 11 1PY 1.03637 12 1PZ 0.86209 13 4 C 1S 1.16038 14 1PX 1.07745 15 1PY 1.00972 16 1PZ 1.00765 17 5 H 1S 0.84337 18 6 H 1S 0.75751 19 7 C 1S 1.16781 20 1PX 0.96724 21 1PY 0.96038 22 1PZ 1.03858 23 8 C 1S 1.14710 24 1PX 0.88293 25 1PY 0.92615 26 1PZ 0.91223 27 9 S 1S 1.78272 28 1PX 0.77256 29 1PY 0.81264 30 1PZ 1.05473 31 1D 0 0.03882 32 1D+1 0.07552 33 1D-1 0.06221 34 1D+2 0.08110 35 1D-2 0.06713 36 10 O 1S 1.85834 37 1PX 1.64035 38 1PY 1.43027 39 1PZ 1.58234 40 11 C 1S 1.16563 41 1PX 0.99442 42 1PY 1.05404 43 1PZ 0.99792 44 12 C 1S 1.15175 45 1PX 1.07340 46 1PY 1.04574 47 1PZ 1.15989 48 13 H 1S 0.84397 49 14 H 1S 0.84669 50 15 H 1S 0.83443 51 16 H 1S 0.83072 52 17 H 1S 0.83000 53 18 H 1S 0.84513 54 19 O 1S 1.94806 55 1PX 1.43477 56 1PY 1.72489 57 1PZ 1.71665 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.955748 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.575204 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.853717 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.255208 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.843369 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.757508 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.134006 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.868409 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.747425 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.511299 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212009 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.430774 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.843971 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.846687 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834433 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.830723 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.830005 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845133 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 S 0.000000 10 O 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.824375 Mulliken charges: 1 1 C 0.044252 2 C -0.575204 3 C 0.146283 4 C -0.255208 5 H 0.156631 6 H 0.242492 7 C -0.134006 8 C 0.131591 9 S 1.252575 10 O -0.511299 11 C -0.212009 12 C -0.430774 13 H 0.156029 14 H 0.153313 15 H 0.165567 16 H 0.169277 17 H 0.169995 18 H 0.154867 19 O -0.824375 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.199120 2 C -0.332712 3 C 0.302915 4 C -0.085212 7 C -0.134006 8 C 0.131591 9 S 1.252575 10 O -0.511299 11 C 0.097334 12 C -0.095930 19 O -0.824375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9814 Y= 1.0325 Z= 0.1559 Tot= 6.0719 N-N= 3.509014914621D+02 E-N=-6.305263657599D+02 KE=-3.398733517089D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.243799 -1.055441 2 O -1.061750 -0.932800 3 O -1.019914 -0.960185 4 O -0.944468 -0.940565 5 O -0.922614 -0.870734 6 O -0.871180 -0.852091 7 O -0.857639 -0.846526 8 O -0.793246 -0.772500 9 O -0.785566 -0.705547 10 O -0.717576 -0.711404 11 O -0.655351 -0.597461 12 O -0.633843 -0.559365 13 O -0.601415 -0.599725 14 O -0.594071 -0.527632 15 O -0.560376 -0.549767 16 O -0.544949 -0.556663 17 O -0.539516 -0.490254 18 O -0.525505 -0.483005 19 O -0.514824 -0.444073 20 O -0.501871 -0.421511 21 O -0.496413 -0.445004 22 O -0.453321 -0.413630 23 O -0.445425 -0.375996 24 O -0.383679 -0.354655 25 O -0.376551 -0.334515 26 O -0.346580 -0.257099 27 O -0.340942 -0.339217 28 O -0.315759 -0.263983 29 O -0.298277 -0.332317 30 V -0.082789 -0.333617 31 V -0.016369 -0.285330 32 V 0.002290 -0.262379 33 V 0.015295 -0.177410 34 V 0.033815 -0.183725 35 V 0.056777 -0.123934 36 V 0.090886 -0.192795 37 V 0.092355 -0.194725 38 V 0.109144 -0.221732 39 V 0.112672 -0.239364 40 V 0.120332 -0.209653 41 V 0.127382 -0.204080 42 V 0.136262 -0.211789 43 V 0.147583 -0.216581 44 V 0.153440 -0.224717 45 V 0.165749 -0.262422 46 V 0.185220 -0.257464 47 V 0.198787 -0.251338 48 V 0.200870 -0.233904 49 V 0.210165 -0.239697 50 V 0.214347 -0.126181 51 V 0.217256 -0.232054 52 V 0.222040 -0.150190 53 V 0.223520 -0.242932 54 V 0.224933 -0.244372 55 V 0.231325 -0.121508 56 V 0.246370 -0.059781 57 V 0.256056 -0.083866 Total kinetic energy from orbitals=-3.398733517089D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.049571135 0.134843040 0.006190904 2 6 -0.071326880 -0.096960913 0.193201170 3 6 -0.035221010 0.009094728 0.013285132 4 6 0.068750627 -0.123161050 0.001116383 5 1 0.009399253 -0.004740242 -0.011860814 6 1 0.000224850 -0.012938217 0.006907492 7 6 0.065874130 0.026375903 0.067669462 8 6 0.049626851 0.025366299 0.075451256 9 16 0.018277494 -0.014096079 -0.252716946 10 8 -0.034000624 0.116496841 0.067903490 11 6 -0.027745839 -0.092906017 -0.098937123 12 6 -0.065423938 0.042036056 -0.080223257 13 1 -0.001686532 -0.012674701 0.007757517 14 1 0.000679319 0.006730421 -0.011333907 15 1 -0.005377455 0.019066931 0.009396657 16 1 0.000578767 -0.014910905 -0.014400339 17 1 0.006301008 -0.001933056 -0.002351485 18 1 0.003710783 0.003213772 -0.002134253 19 8 0.066930332 -0.008902811 0.025078660 ------------------------------------------------------------------- Cartesian Forces: Max 0.252716946 RMS 0.064175539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.194315135 RMS 0.034574493 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00382 Eigenvalues --- 0.00402 0.00430 0.00441 0.00756 0.01574 Eigenvalues --- 0.03407 0.05511 0.05572 0.06643 0.07199 Eigenvalues --- 0.08847 0.09068 0.11010 0.11634 0.12497 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16085 0.17912 0.20363 0.25000 Eigenvalues --- 0.25000 0.26688 0.27473 0.28256 0.28276 Eigenvalues --- 0.28519 0.28519 0.29273 0.29836 0.29848 Eigenvalues --- 0.31461 0.31462 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.41164 0.60684 Eigenvalues --- 0.65416 RFO step: Lambda=-2.18400947D-01 EMin= 2.36824099D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.514 Iteration 1 RMS(Cart)= 0.05065416 RMS(Int)= 0.00063477 Iteration 2 RMS(Cart)= 0.00061460 RMS(Int)= 0.00028567 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00028567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 0.00131 0.00000 -0.00088 -0.00099 2.88317 R2 2.87795 -0.11110 0.00000 -0.12172 -0.12183 2.75613 R3 2.02201 -0.00476 0.00000 -0.00414 -0.00414 2.01786 R4 2.11840 0.01224 0.00000 0.01181 0.01181 2.13022 R5 2.88414 -0.00970 0.00000 -0.00945 -0.00957 2.87457 R6 2.88417 0.19432 0.00000 0.11971 0.11996 3.00413 R7 2.88416 -0.00870 0.00000 -0.01448 -0.01445 2.86971 R8 2.11842 -0.00765 0.00000 -0.00738 -0.00738 2.11103 R9 2.88415 -0.01108 0.00000 -0.01581 -0.01597 2.86818 R10 2.88416 -0.02630 0.00000 -0.02981 -0.02974 2.85442 R11 2.02201 -0.00659 0.00000 -0.00574 -0.00574 2.01627 R12 2.87796 -0.06518 0.00000 -0.07124 -0.07163 2.80633 R13 2.91018 -0.14528 0.00000 -0.14835 -0.14835 2.76183 R14 2.91018 -0.11968 0.00000 -0.12221 -0.12221 2.78796 R15 2.87795 0.08633 0.00000 0.05901 0.05951 2.93746 R16 3.13702 -0.06384 0.00000 -0.05211 -0.05211 3.08491 R17 2.02201 -0.00263 0.00000 -0.00229 -0.00229 2.01972 R18 2.02201 -0.00282 0.00000 -0.00246 -0.00246 2.01955 R19 2.02201 -0.00524 0.00000 -0.00456 -0.00456 2.01745 R20 2.02201 -0.00496 0.00000 -0.00432 -0.00432 2.01769 A1 1.91767 0.01399 0.00000 0.01427 0.01401 1.93168 A2 2.18276 -0.00820 0.00000 -0.00877 -0.00865 2.17411 A3 2.18276 -0.00579 0.00000 -0.00550 -0.00538 2.17738 A4 1.91765 0.01359 0.00000 0.01176 0.01178 1.92943 A5 1.90361 -0.01873 0.00000 -0.01303 -0.01273 1.89088 A6 1.90352 -0.00297 0.00000 -0.00631 -0.00658 1.89694 A7 1.91767 0.00199 0.00000 -0.00202 -0.00220 1.91547 A8 1.91767 -0.00436 0.00000 0.00241 0.00262 1.92029 A9 1.90352 0.01032 0.00000 0.00701 0.00691 1.91043 A10 1.91767 0.01819 0.00000 0.01942 0.01939 1.93705 A11 1.90355 -0.02644 0.00000 -0.01229 -0.01197 1.89158 A12 1.90353 0.01322 0.00000 0.00601 0.00572 1.90925 A13 1.91763 0.01035 0.00000 0.01082 0.01061 1.92824 A14 1.91768 -0.02702 0.00000 -0.02160 -0.02132 1.89636 A15 1.90358 0.01167 0.00000 -0.00248 -0.00256 1.90102 A16 1.91766 0.02693 0.00000 0.02506 0.02493 1.94258 A17 2.18276 -0.01368 0.00000 -0.01282 -0.01278 2.16999 A18 2.18276 -0.01325 0.00000 -0.01223 -0.01219 2.17057 A19 1.91766 0.01933 0.00000 0.01532 0.01511 1.93277 A20 2.18276 -0.00925 0.00000 -0.00720 -0.00713 2.17563 A21 2.18276 -0.01008 0.00000 -0.00812 -0.00804 2.17472 A22 1.91767 0.00634 0.00000 0.00664 0.00647 1.92414 A23 2.18276 -0.00515 0.00000 -0.00550 -0.00543 2.17732 A24 2.18276 -0.00119 0.00000 -0.00114 -0.00108 2.18168 A25 1.91766 -0.08161 0.00000 -0.06293 -0.06232 1.85534 A26 1.70053 0.01567 0.00000 0.02492 0.02622 1.72675 A27 1.53820 0.03305 0.00000 0.04808 0.04910 1.58730 A28 1.91767 0.02777 0.00000 0.02245 0.02249 1.94016 A29 2.09440 -0.00182 0.00000 -0.00247 -0.00247 2.09193 A30 2.09440 -0.00133 0.00000 -0.00181 -0.00181 2.09259 A31 2.09440 0.00314 0.00000 0.00427 0.00427 2.09867 A32 2.09440 -0.00122 0.00000 -0.00165 -0.00165 2.09274 A33 2.09440 -0.00104 0.00000 -0.00141 -0.00141 2.09298 A34 2.09440 0.00226 0.00000 0.00307 0.00307 2.09746 D1 3.14105 -0.01305 0.00000 -0.01644 -0.01640 3.12464 D2 1.03806 -0.01217 0.00000 -0.01307 -0.01291 1.02515 D3 -1.03920 -0.01192 0.00000 -0.01019 -0.01008 -1.04928 D4 -0.00055 -0.00360 0.00000 -0.00980 -0.00989 -0.01044 D5 -2.10353 -0.00272 0.00000 -0.00643 -0.00640 -2.10994 D6 2.10239 -0.00246 0.00000 -0.00355 -0.00357 2.09882 D7 0.00091 0.00186 0.00000 -0.00397 -0.00409 -0.00317 D8 -3.14068 0.01182 0.00000 0.00566 0.00546 -3.13522 D9 -3.14068 -0.00760 0.00000 -0.01061 -0.01061 3.13190 D10 0.00091 0.00236 0.00000 -0.00098 -0.00107 -0.00015 D11 -1.03907 0.01833 0.00000 0.02031 0.02017 -1.01890 D12 2.10253 0.00927 0.00000 0.01107 0.01110 2.11362 D13 3.14114 0.01209 0.00000 0.01523 0.01496 -3.12708 D14 -0.00045 0.00303 0.00000 0.00599 0.00589 0.00544 D15 1.03819 0.00979 0.00000 0.00915 0.00879 1.04698 D16 -2.10340 0.00073 0.00000 -0.00009 -0.00029 -2.10369 D17 1.03812 -0.00238 0.00000 0.00441 0.00382 1.04193 D18 -0.54489 -0.03249 0.00000 -0.04769 -0.04741 -0.59230 D19 3.14104 0.00977 0.00000 0.01640 0.01578 -3.12637 D20 1.55803 -0.02033 0.00000 -0.03570 -0.03545 1.52259 D21 -1.03920 0.01597 0.00000 0.01976 0.01903 -1.02017 D22 -2.62220 -0.01413 0.00000 -0.03233 -0.03219 -2.65440 D23 3.14108 0.00892 0.00000 0.00471 0.00463 -3.13748 D24 -0.00051 -0.00104 0.00000 -0.00492 -0.00492 -0.00543 D25 -1.03919 0.01633 0.00000 0.02226 0.02208 -1.01711 D26 2.10240 0.00637 0.00000 0.01263 0.01253 2.11493 D27 1.03811 0.02269 0.00000 0.01557 0.01530 1.05341 D28 -2.10348 0.01273 0.00000 0.00594 0.00575 -2.09773 D29 1.03819 -0.01954 0.00000 -0.02568 -0.02548 1.01271 D30 -2.10341 -0.00991 0.00000 -0.01417 -0.01405 -2.11746 D31 3.14112 -0.00732 0.00000 -0.00286 -0.00264 3.13848 D32 -0.00047 0.00231 0.00000 0.00866 0.00879 0.00832 D33 -1.03909 -0.02687 0.00000 -0.02429 -0.02394 -1.06302 D34 2.10251 -0.01724 0.00000 -0.01277 -0.01251 2.09000 D35 -1.03920 0.02113 0.00000 0.02761 0.02771 -1.01149 D36 3.14103 0.00715 0.00000 0.01328 0.01355 -3.12860 D37 1.03808 0.00375 0.00000 0.01480 0.01507 1.05315 D38 0.00078 -0.00258 0.00000 0.00157 0.00165 0.00243 D39 -3.14081 0.00649 0.00000 0.01081 0.01075 -3.13006 D40 -3.14081 -0.01221 0.00000 -0.00995 -0.00977 3.13260 D41 0.00078 -0.00315 0.00000 -0.00071 -0.00067 0.00011 D42 -2.16353 -0.01824 0.00000 -0.03622 -0.03610 -2.19962 D43 0.97807 -0.01666 0.00000 -0.03252 -0.03240 0.94567 D44 0.97807 -0.00718 0.00000 -0.02299 -0.02312 0.95495 D45 -2.16353 -0.00559 0.00000 -0.01929 -0.01942 -2.18294 D46 1.56112 0.02379 0.00000 0.04859 0.04848 1.60960 D47 -1.58047 0.02278 0.00000 0.04624 0.04613 -1.53434 D48 -1.58047 0.01338 0.00000 0.03797 0.03808 -1.54238 D49 1.56112 0.01237 0.00000 0.03562 0.03573 1.59686 D50 0.00090 -0.01403 0.00000 -0.02305 -0.02237 -0.02147 D51 1.69788 0.01348 0.00000 0.01995 0.01890 1.71678 Item Value Threshold Converged? Maximum Force 0.194315 0.000450 NO RMS Force 0.034574 0.000300 NO Maximum Displacement 0.182876 0.001800 NO RMS Displacement 0.050540 0.001200 NO Predicted change in Energy=-9.561659D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.208625 -1.202054 1.958459 2 6 0 1.316758 -1.232409 1.950095 3 6 0 0.452487 1.165503 1.950332 4 6 0 -0.696383 0.172446 1.955977 5 1 0 0.073094 2.216214 1.952747 6 1 0 1.691466 -2.295386 1.969917 7 6 0 1.312964 0.908794 3.173984 8 6 0 1.817028 -0.488079 3.178762 9 16 0 1.833636 -0.497389 0.638690 10 8 0 1.289582 0.956958 0.710425 11 6 0 1.594735 1.896370 4.213827 12 6 0 2.670222 -1.076262 4.228852 13 1 0 2.606529 2.115096 4.479800 14 1 0 0.788565 2.394612 4.707756 15 1 0 3.732422 -0.994882 4.159209 16 1 0 2.223757 -1.580285 5.057493 17 1 0 -1.727919 0.444918 1.966295 18 1 0 -0.831783 -2.069078 1.970919 19 8 0 0.633094 -0.924972 -0.381509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525708 0.000000 3 C 2.458142 2.548911 0.000000 4 C 1.458480 2.454870 1.518584 0.000000 5 H 3.429862 3.666020 1.117111 2.183825 0.000000 6 H 2.192225 1.127261 3.676031 3.433978 4.793115 7 C 2.872005 2.466307 1.517776 2.462362 2.176704 8 C 2.470257 1.521157 2.470900 2.872060 3.443489 9 S 2.531634 1.589717 2.528476 2.930004 3.491403 10 O 2.909217 2.516117 1.510493 2.472027 2.146842 11 C 4.235449 3.871823 2.638618 3.649524 2.744116 12 C 3.668551 2.654991 3.890439 4.249619 4.771386 13 H 5.028492 4.389613 3.455406 4.588333 3.579736 14 H 4.635626 4.586825 3.037605 3.836063 2.851982 15 H 4.518636 3.282077 4.506037 5.082440 5.345118 16 H 3.957721 3.255701 4.509013 4.606374 5.355203 17 H 2.240721 3.476168 2.296446 1.066964 2.526128 18 H 1.067807 2.305792 3.480271 2.245659 4.379824 19 O 2.502141 2.449141 3.136907 2.904423 3.953403 6 7 8 9 10 6 H 0.000000 7 C 3.443807 0.000000 8 C 2.177941 1.485045 0.000000 9 S 2.241689 2.945534 2.540143 0.000000 10 O 3.510779 2.464141 2.908439 1.554434 0.000000 11 C 4.755555 1.461497 2.608902 4.309149 3.639978 12 C 2.747183 2.625899 1.475327 3.731519 4.291792 13 H 5.156471 2.198552 3.015382 4.709201 4.157382 14 H 5.505185 2.198887 3.421325 5.100308 4.277444 15 H 3.263404 3.232402 2.210624 4.030749 4.655239 16 H 3.213694 3.251563 2.210876 4.566254 5.119305 17 H 4.381948 3.304642 3.860985 3.916012 3.308278 18 H 2.533377 3.861997 3.312799 3.368902 3.904603 19 O 2.920169 4.057887 3.777314 1.632462 2.272653 11 12 13 14 15 11 C 0.000000 12 C 3.161240 0.000000 13 H 1.068788 3.201843 0.000000 14 H 1.068701 3.977052 1.853398 0.000000 15 H 3.596112 1.067587 3.323007 4.522815 0.000000 16 H 3.632433 1.067715 3.759798 4.240506 1.850860 17 H 4.265928 5.174630 5.281538 4.201144 6.057822 18 H 5.161724 4.283454 5.968566 5.480906 5.174405 19 O 5.477393 5.042639 6.063727 6.078192 5.498076 16 17 18 19 16 H 0.000000 17 H 5.410424 0.000000 18 H 4.370604 2.668942 0.000000 19 O 5.704593 3.600438 2.998126 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717597 0.198575 1.616498 2 6 0 0.343179 1.041238 0.400966 3 6 0 -0.156660 -1.424205 -0.009763 4 6 0 0.431528 -1.210854 1.373933 5 1 0 -0.377624 -2.504589 -0.188314 6 1 0 0.548609 2.132097 0.597290 7 6 0 -1.424126 -0.597050 -0.123738 8 6 0 -1.137618 0.840089 0.116895 9 16 0 1.194111 0.542882 -0.845932 10 8 0 0.830291 -0.954235 -1.052186 11 6 0 -2.748606 -1.141820 -0.415203 12 6 0 -2.144083 1.918606 0.096448 13 1 0 -3.318214 -0.748727 -1.229656 14 1 0 -3.145410 -1.929223 0.188671 15 1 0 -2.377025 2.411925 -0.821221 16 1 0 -2.639114 2.202242 0.998950 17 1 0 0.604660 -1.990452 2.081510 18 1 0 1.126778 0.589594 2.521973 19 8 0 2.567748 0.129678 -0.066626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7084498 0.9974223 0.8774570 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3322101016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo Product Optimisation PM6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.004133 0.009951 0.004203 Ang= -1.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.199770753807 A.U. after 18 cycles NFock= 17 Conv=0.46D-08 -V/T= 1.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.033474961 0.106034178 0.004351382 2 6 -0.056662367 -0.077383834 0.142227962 3 6 -0.032181708 0.010490241 0.004989927 4 6 0.050558967 -0.098725325 -0.000821185 5 1 0.007275578 -0.002841271 -0.010714934 6 1 -0.001853263 -0.005747690 0.004704406 7 6 0.055757946 0.030652763 0.049182398 8 6 0.046373194 0.009584941 0.052183444 9 16 -0.005251954 -0.025481554 -0.198667521 10 8 -0.029102503 0.089915522 0.061159184 11 6 -0.022758172 -0.068362580 -0.075568168 12 6 -0.051162816 0.030913535 -0.063987478 13 1 0.000498635 -0.010481946 0.011878504 14 1 0.000434054 0.011394258 -0.008515175 15 1 -0.002106938 0.019192476 0.012967896 16 1 0.002500084 -0.018706199 -0.011686636 17 1 0.001602218 0.001437165 -0.002159118 18 1 0.002964724 -0.001092336 -0.002094913 19 8 0.066589281 -0.000792346 0.030570026 ------------------------------------------------------------------- Cartesian Forces: Max 0.198667521 RMS 0.050474906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.138331794 RMS 0.025618322 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.84D-02 DEPred=-9.56D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 5.0454D-01 1.0050D+00 Trust test= 1.03D+00 RLast= 3.35D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08702483 RMS(Int)= 0.01199378 Iteration 2 RMS(Cart)= 0.01724119 RMS(Int)= 0.00158432 Iteration 3 RMS(Cart)= 0.00004083 RMS(Int)= 0.00158411 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00158411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88317 -0.00003 -0.00198 0.00000 -0.00269 2.88048 R2 2.75613 -0.08126 -0.24365 0.00000 -0.24429 2.51184 R3 2.01786 -0.00087 -0.00829 0.00000 -0.00829 2.00957 R4 2.13022 0.00489 0.02363 0.00000 0.02363 2.15384 R5 2.87457 -0.00540 -0.01914 0.00000 -0.01983 2.85474 R6 3.00413 0.13833 0.23993 0.00000 0.24107 3.24520 R7 2.86971 -0.00146 -0.02890 0.00000 -0.02869 2.84102 R8 2.11103 -0.00517 -0.01477 0.00000 -0.01477 2.09627 R9 2.86818 -0.00157 -0.03194 0.00000 -0.03283 2.83536 R10 2.85442 -0.02571 -0.05949 0.00000 -0.05902 2.79540 R11 2.01627 -0.00120 -0.01147 0.00000 -0.01147 2.00480 R12 2.80633 -0.03420 -0.14326 0.00000 -0.14540 2.66093 R13 2.76183 -0.10116 -0.29670 0.00000 -0.29670 2.46513 R14 2.78796 -0.08651 -0.24443 0.00000 -0.24443 2.54353 R15 2.93746 0.07202 0.11901 0.00000 0.12169 3.05914 R16 3.08491 -0.06787 -0.10422 0.00000 -0.10422 2.98069 R17 2.01972 0.00128 -0.00458 0.00000 -0.00458 2.01514 R18 2.01955 0.00105 -0.00491 0.00000 -0.00491 2.01464 R19 2.01745 -0.00148 -0.00912 0.00000 -0.00912 2.00833 R20 2.01769 -0.00128 -0.00864 0.00000 -0.00864 2.00905 A1 1.93168 0.01253 0.02802 0.00000 0.02644 1.95812 A2 2.17411 -0.00933 -0.01730 0.00000 -0.01656 2.15754 A3 2.17738 -0.00323 -0.01075 0.00000 -0.01002 2.16736 A4 1.92943 0.01023 0.02357 0.00000 0.02368 1.95311 A5 1.89088 -0.01103 -0.02546 0.00000 -0.02369 1.86718 A6 1.89694 -0.00359 -0.01316 0.00000 -0.01467 1.88227 A7 1.91547 0.00049 -0.00440 0.00000 -0.00531 1.91016 A8 1.92029 -0.00244 0.00523 0.00000 0.00656 1.92685 A9 1.91043 0.00622 0.01381 0.00000 0.01286 1.92329 A10 1.93705 0.01451 0.03877 0.00000 0.03848 1.97554 A11 1.89158 -0.01647 -0.02394 0.00000 -0.02213 1.86945 A12 1.90925 0.00762 0.01144 0.00000 0.00976 1.91901 A13 1.92824 0.00728 0.02121 0.00000 0.02000 1.94824 A14 1.89636 -0.01900 -0.04264 0.00000 -0.04105 1.85532 A15 1.90102 0.00623 -0.00513 0.00000 -0.00557 1.89544 A16 1.94258 0.01934 0.04985 0.00000 0.04912 1.99170 A17 2.16999 -0.00794 -0.02555 0.00000 -0.02528 2.14471 A18 2.17057 -0.01145 -0.02438 0.00000 -0.02416 2.14641 A19 1.93277 0.01046 0.03022 0.00000 0.02900 1.96177 A20 2.17563 -0.00714 -0.01426 0.00000 -0.01387 2.16176 A21 2.17472 -0.00340 -0.01608 0.00000 -0.01560 2.15913 A22 1.92414 0.00456 0.01295 0.00000 0.01188 1.93603 A23 2.17732 -0.00640 -0.01087 0.00000 -0.01046 2.16687 A24 2.18168 0.00178 -0.00216 0.00000 -0.00171 2.17997 A25 1.85534 -0.05895 -0.12464 0.00000 -0.12042 1.73492 A26 1.72675 0.01719 0.05243 0.00000 0.05929 1.78604 A27 1.58730 0.02580 0.09821 0.00000 0.10335 1.69065 A28 1.94016 0.02298 0.04499 0.00000 0.04482 1.98498 A29 2.09193 0.00035 -0.00494 0.00000 -0.00495 2.08698 A30 2.09259 0.00122 -0.00362 0.00000 -0.00363 2.08896 A31 2.09867 -0.00158 0.00854 0.00000 0.00853 2.10720 A32 2.09274 0.00075 -0.00331 0.00000 -0.00331 2.08943 A33 2.09298 0.00105 -0.00283 0.00000 -0.00283 2.09015 A34 2.09746 -0.00180 0.00613 0.00000 0.00613 2.10359 D1 3.12464 -0.00850 -0.03280 0.00000 -0.03253 3.09211 D2 1.02515 -0.00834 -0.02582 0.00000 -0.02505 1.00010 D3 -1.04928 -0.00748 -0.02015 0.00000 -0.01927 -1.06856 D4 -0.01044 -0.00283 -0.01979 0.00000 -0.02026 -0.03070 D5 -2.10994 -0.00267 -0.01281 0.00000 -0.01278 -2.12272 D6 2.09882 -0.00182 -0.00714 0.00000 -0.00700 2.09182 D7 -0.00317 0.00054 -0.00818 0.00000 -0.00875 -0.01192 D8 -3.13522 0.00706 0.01091 0.00000 0.00985 -3.12537 D9 3.13190 -0.00517 -0.02122 0.00000 -0.02113 3.11077 D10 -0.00015 0.00135 -0.00213 0.00000 -0.00254 -0.00269 D11 -1.01890 0.01481 0.04034 0.00000 0.03958 -0.97932 D12 2.11362 0.00779 0.02219 0.00000 0.02238 2.13600 D13 -3.12708 0.00883 0.02993 0.00000 0.02838 -3.09869 D14 0.00544 0.00181 0.01178 0.00000 0.01118 0.01662 D15 1.04698 0.00762 0.01757 0.00000 0.01548 1.06246 D16 -2.10369 0.00060 -0.00058 0.00000 -0.00172 -2.10541 D17 1.04193 -0.00281 0.00763 0.00000 0.00424 1.04617 D18 -0.59230 -0.02490 -0.09482 0.00000 -0.09329 -0.68559 D19 -3.12637 0.00600 0.03156 0.00000 0.02808 -3.09828 D20 1.52259 -0.01609 -0.07089 0.00000 -0.06945 1.45314 D21 -1.02017 0.00902 0.03806 0.00000 0.03396 -0.98620 D22 -2.65440 -0.01307 -0.06439 0.00000 -0.06357 -2.71796 D23 -3.13748 0.00489 0.00927 0.00000 0.00875 -3.12873 D24 -0.00543 -0.00161 -0.00983 0.00000 -0.00987 -0.01531 D25 -1.01711 0.01221 0.04416 0.00000 0.04321 -0.97390 D26 2.11493 0.00571 0.02506 0.00000 0.02459 2.13952 D27 1.05341 0.01446 0.03060 0.00000 0.02917 1.08258 D28 -2.09773 0.00796 0.01150 0.00000 0.01055 -2.08718 D29 1.01271 -0.01615 -0.05096 0.00000 -0.04985 0.96285 D30 -2.11746 -0.00868 -0.02811 0.00000 -0.02749 -2.14495 D31 3.13848 -0.00433 -0.00527 0.00000 -0.00408 3.13441 D32 0.00832 0.00314 0.01758 0.00000 0.01828 0.02660 D33 -1.06302 -0.01937 -0.04787 0.00000 -0.04593 -1.10895 D34 2.09000 -0.01190 -0.02502 0.00000 -0.02357 2.06642 D35 -1.01149 0.01814 0.05541 0.00000 0.05578 -0.95571 D36 -3.12860 0.00749 0.02711 0.00000 0.02853 -3.10008 D37 1.05315 0.00630 0.03014 0.00000 0.03144 1.08459 D38 0.00243 -0.00178 0.00330 0.00000 0.00377 0.00620 D39 -3.13006 0.00531 0.02150 0.00000 0.02118 -3.10888 D40 3.13260 -0.00928 -0.01954 0.00000 -0.01854 3.11406 D41 0.00011 -0.00218 -0.00134 0.00000 -0.00113 -0.00101 D42 -2.19962 -0.01801 -0.07219 0.00000 -0.07150 -2.27112 D43 0.94567 -0.01657 -0.06480 0.00000 -0.06410 0.88157 D44 0.95495 -0.00961 -0.04623 0.00000 -0.04693 0.90802 D45 -2.18294 -0.00817 -0.03883 0.00000 -0.03953 -2.22247 D46 1.60960 0.02428 0.09695 0.00000 0.09633 1.70593 D47 -1.53434 0.02336 0.09225 0.00000 0.09163 -1.44272 D48 -1.54238 0.01625 0.07617 0.00000 0.07679 -1.46559 D49 1.59686 0.01532 0.07147 0.00000 0.07209 1.66895 D50 -0.02147 -0.01044 -0.04475 0.00000 -0.04099 -0.06246 D51 1.71678 0.01132 0.03780 0.00000 0.03187 1.74865 Item Value Threshold Converged? Maximum Force 0.138332 0.000450 NO RMS Force 0.025618 0.000300 NO Maximum Displacement 0.361997 0.001800 NO RMS Displacement 0.100320 0.001200 NO Predicted change in Energy=-1.091916D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.212567 -1.124226 2.024562 2 6 0 1.308917 -1.214006 2.003091 3 6 0 0.459181 1.157952 2.004013 4 6 0 -0.641426 0.133870 2.016050 5 1 0 0.084458 2.202022 2.010133 6 1 0 1.672102 -2.292707 2.062767 7 6 0 1.335613 0.878053 3.189229 8 6 0 1.813156 -0.446532 3.202602 9 16 0 1.859228 -0.476441 0.553184 10 8 0 1.268667 1.014527 0.774223 11 6 0 1.594369 1.750381 4.123994 12 6 0 2.588231 -0.976075 4.167230 13 1 0 2.604916 1.923535 4.417163 14 1 0 0.793462 2.274640 4.593327 15 1 0 3.640809 -0.832852 4.135179 16 1 0 2.142279 -1.528673 4.958456 17 1 0 -1.670109 0.391934 2.042686 18 1 0 -0.852003 -1.973154 2.060695 19 8 0 0.782343 -0.952135 -0.496553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524282 0.000000 3 C 2.379076 2.519571 0.000000 4 C 1.329210 2.370818 1.503404 0.000000 5 H 3.339515 3.628856 1.109296 2.191848 0.000000 6 H 2.217834 1.139763 3.658098 3.353039 4.767177 7 C 2.786114 2.405067 1.500405 2.416370 2.169920 8 C 2.439385 1.510662 2.417485 2.787427 3.380121 9 S 2.622387 1.717287 2.595434 2.960697 3.527984 10 O 2.886463 2.545210 1.479264 2.442569 2.083259 11 C 3.991992 3.656132 2.476681 3.472077 2.636706 12 C 3.529511 2.525223 3.710315 4.036117 4.585002 13 H 4.790782 4.165516 3.318673 4.416671 3.496291 14 H 4.377550 4.375577 2.839593 3.644744 2.679711 15 H 4.403193 3.182577 4.316008 4.874710 5.135554 16 H 3.783730 3.086696 4.333533 4.378450 5.181247 17 H 2.103211 3.384554 2.263217 1.060893 2.521108 18 H 1.063420 2.291113 3.395031 2.117991 4.279206 19 O 2.715784 2.567893 3.287815 3.085400 4.088915 6 7 8 9 10 6 H 0.000000 7 C 3.381695 0.000000 8 C 2.174278 1.408102 0.000000 9 S 2.369109 3.009578 2.649987 0.000000 10 O 3.572240 2.419785 2.885859 1.618828 0.000000 11 C 4.538861 1.304491 2.392333 4.216583 3.445073 12 C 2.646050 2.441992 1.345981 3.720538 4.149245 13 H 4.918335 2.052312 2.778356 4.609367 3.985331 14 H 5.294942 2.053260 3.221594 5.002705 4.049600 15 H 3.209654 3.022572 2.087884 4.016434 4.509533 16 H 3.031473 3.094059 2.088630 4.538031 4.973818 17 H 4.286966 3.253496 3.765842 3.927965 3.260832 18 H 2.544253 3.766780 3.276827 3.444345 3.883103 19 O 3.023065 4.152190 3.873236 1.577312 2.391473 11 12 13 14 15 11 C 0.000000 12 C 2.902273 0.000000 13 H 1.066365 2.910409 0.000000 14 H 1.066102 3.737633 1.853557 0.000000 15 H 3.295623 1.062761 2.958084 4.239551 0.000000 16 H 3.427642 1.063145 3.524879 4.051891 1.845953 17 H 4.102931 4.951625 5.124429 4.014914 5.838191 18 H 4.909852 4.155342 5.717290 5.212056 5.078300 19 O 5.414096 5.001267 5.977947 6.026531 5.444079 16 17 18 19 16 H 0.000000 17 H 5.169599 0.000000 18 H 4.190502 2.502651 0.000000 19 O 5.651455 3.777403 3.202043 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.546746 0.072595 1.661088 2 6 0 0.280837 1.007030 0.486540 3 6 0 -0.236555 -1.403676 -0.032153 4 6 0 0.276249 -1.194803 1.365569 5 1 0 -0.469495 -2.464459 -0.258018 6 1 0 0.464750 2.097878 0.760924 7 6 0 -1.442282 -0.525808 -0.195822 8 6 0 -1.166948 0.823917 0.096041 9 16 0 1.307904 0.533465 -0.805723 10 8 0 0.788262 -0.985544 -1.013548 11 6 0 -2.622871 -0.967661 -0.531490 12 6 0 -2.073056 1.818762 0.065787 13 1 0 -3.154543 -0.496694 -1.326882 14 1 0 -3.049805 -1.788358 -0.001625 15 1 0 -2.300751 2.296084 -0.856048 16 1 0 -2.559939 2.116483 0.962773 17 1 0 0.387224 -1.985455 2.064173 18 1 0 0.891415 0.404135 2.610902 19 8 0 2.648232 0.173395 -0.056200 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7852852 1.0001338 0.9037216 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 355.7763131917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo Product Optimisation PM6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999634 -0.013567 0.021330 0.009638 Ang= -3.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111582125271 A.U. after 18 cycles NFock= 17 Conv=0.57D-08 -V/T= 1.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013966067 -0.009334857 -0.001770314 2 6 -0.035758585 -0.061474696 0.062266724 3 6 -0.031212068 0.016118850 -0.014060934 4 6 -0.004714192 0.007505836 -0.003616951 5 1 0.002634278 0.001275367 -0.008350146 6 1 -0.005283667 0.006778257 -0.000390987 7 6 0.010898091 0.002195612 -0.050996866 8 6 0.019139679 -0.024225520 -0.029474780 9 16 -0.032881022 -0.029200232 -0.105170340 10 8 -0.015250000 0.046264783 0.038705210 11 6 0.004482336 0.042126023 0.035490643 12 6 0.008652509 -0.014348774 0.007212667 13 1 0.006922068 -0.004629589 0.021688316 14 1 -0.000883279 0.022203101 -0.000644739 15 1 0.005829997 0.018951013 0.020652999 16 1 0.006562969 -0.026682802 -0.004589937 17 1 -0.009351361 0.009306166 -0.001745341 18 1 0.000903958 -0.011698999 -0.001778995 19 8 0.055342223 0.008870460 0.036573771 ------------------------------------------------------------------- Cartesian Forces: Max 0.105170340 RMS 0.027504919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082519699 RMS 0.017153565 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00237 0.00237 0.00237 0.00385 Eigenvalues --- 0.00404 0.00431 0.00441 0.00699 0.01322 Eigenvalues --- 0.03277 0.05317 0.05638 0.06634 0.07207 Eigenvalues --- 0.08826 0.09342 0.10966 0.11311 0.12844 Eigenvalues --- 0.15066 0.15934 0.15985 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.18301 0.20457 0.24666 Eigenvalues --- 0.24977 0.25804 0.27252 0.27562 0.28159 Eigenvalues --- 0.28414 0.28828 0.29767 0.29847 0.31450 Eigenvalues --- 0.31458 0.35598 0.37221 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37452 0.48129 0.60243 Eigenvalues --- 0.65918 RFO step: Lambda=-8.82236770D-02 EMin= 2.32592711D-03 Quartic linear search produced a step of -0.02769. Iteration 1 RMS(Cart)= 0.08353891 RMS(Int)= 0.01073730 Iteration 2 RMS(Cart)= 0.01284682 RMS(Int)= 0.00047677 Iteration 3 RMS(Cart)= 0.00031624 RMS(Int)= 0.00036864 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00036864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88048 -0.00046 0.00007 -0.00754 -0.00755 2.87292 R2 2.51184 0.03787 0.00676 -0.00084 0.00603 2.51787 R3 2.00957 0.00874 0.00023 0.01469 0.01491 2.02449 R4 2.15384 -0.00812 -0.00065 -0.01160 -0.01225 2.14159 R5 2.85474 0.01016 0.00055 0.01957 0.02011 2.87484 R6 3.24520 0.05435 -0.00667 0.13904 0.13292 3.37812 R7 2.84102 0.01291 0.00079 0.01826 0.01924 2.86026 R8 2.09627 0.00026 0.00041 -0.00381 -0.00340 2.09287 R9 2.83536 0.02586 0.00091 0.05143 0.05213 2.88749 R10 2.79540 -0.01681 0.00163 -0.06213 -0.06092 2.73448 R11 2.00480 0.01129 0.00032 0.01881 0.01912 2.02392 R12 2.66093 0.06195 0.00403 0.10294 0.10666 2.76759 R13 2.46513 0.08252 0.00821 0.10381 0.11202 2.57715 R14 2.54353 0.03749 0.00677 0.01333 0.02010 2.56363 R15 3.05914 0.04879 -0.00337 0.09574 0.09245 3.15159 R16 2.98069 -0.06480 0.00289 -0.15028 -0.14739 2.83329 R17 2.01514 0.01177 0.00013 0.02173 0.02185 2.03699 R18 2.01464 0.01130 0.00014 0.02070 0.02084 2.03548 R19 2.00833 0.00771 0.00025 0.01241 0.01266 2.02099 R20 2.00905 0.00770 0.00024 0.01255 0.01279 2.02184 A1 1.95812 0.00567 -0.00073 0.02393 0.02276 1.98087 A2 2.15754 -0.01064 0.00046 -0.04129 -0.04064 2.11691 A3 2.16736 0.00498 0.00028 0.01756 0.01802 2.18538 A4 1.95311 0.00239 -0.00066 0.01381 0.01334 1.96646 A5 1.86718 0.00792 0.00066 0.02177 0.02180 1.88898 A6 1.88227 -0.00791 0.00041 -0.02908 -0.02853 1.85374 A7 1.91016 -0.00205 0.00015 -0.00139 -0.00151 1.90865 A8 1.92685 0.00486 -0.00018 0.01948 0.01926 1.94611 A9 1.92329 -0.00535 -0.00036 -0.02563 -0.02571 1.89757 A10 1.97554 0.00524 -0.00107 0.03048 0.02869 2.00423 A11 1.86945 0.00333 0.00061 0.01619 0.01627 1.88572 A12 1.91901 -0.00230 -0.00027 -0.00789 -0.00845 1.91056 A13 1.94824 0.00179 -0.00055 0.02465 0.02282 1.97105 A14 1.85532 -0.00409 0.00114 -0.02774 -0.02596 1.82936 A15 1.89544 -0.00450 0.00015 -0.03939 -0.03919 1.85626 A16 1.99170 0.00250 -0.00136 0.02343 0.02188 2.01358 A17 2.14471 0.00550 0.00070 0.01299 0.01379 2.15850 A18 2.14641 -0.00798 0.00067 -0.03634 -0.03558 2.11083 A19 1.96177 -0.00538 -0.00080 -0.00738 -0.00850 1.95327 A20 2.16176 -0.00609 0.00038 -0.02000 -0.01952 2.14224 A21 2.15913 0.01140 0.00043 0.02682 0.02736 2.18649 A22 1.93603 0.00121 -0.00033 0.00691 0.00645 1.94247 A23 2.16687 -0.01106 0.00029 -0.03279 -0.03246 2.13440 A24 2.17997 0.00979 0.00005 0.02552 0.02558 2.20555 A25 1.73492 -0.01198 0.00333 -0.04094 -0.03684 1.69808 A26 1.78604 0.01048 -0.00164 0.05765 0.05665 1.84269 A27 1.69065 0.01201 -0.00286 0.08663 0.08342 1.77407 A28 1.98498 0.01531 -0.00124 0.04911 0.04669 2.03167 A29 2.08698 0.00571 0.00014 0.01937 0.01949 2.10647 A30 2.08896 0.00713 0.00010 0.02501 0.02509 2.11405 A31 2.10720 -0.01285 -0.00024 -0.04452 -0.04477 2.06242 A32 2.08943 0.00508 0.00009 0.01766 0.01774 2.10717 A33 2.09015 0.00575 0.00008 0.02023 0.02029 2.11044 A34 2.10359 -0.01084 -0.00017 -0.03794 -0.03812 2.06547 D1 3.09211 0.00090 0.00090 0.00182 0.00239 3.09451 D2 1.00010 -0.00304 0.00069 -0.01843 -0.01829 0.98181 D3 -1.06856 0.00315 0.00053 0.01525 0.01536 -1.05320 D4 -0.03070 0.00004 0.00056 -0.01028 -0.00972 -0.04042 D5 -2.12272 -0.00390 0.00035 -0.03054 -0.03041 -2.15312 D6 2.09182 0.00229 0.00019 0.00314 0.00324 2.09506 D7 -0.01192 0.00047 0.00024 -0.00995 -0.01006 -0.02199 D8 -3.12537 0.00006 -0.00027 -0.01263 -0.01316 -3.13854 D9 3.11077 0.00114 0.00059 0.00149 0.00187 3.11264 D10 -0.00269 0.00073 0.00007 -0.00119 -0.00123 -0.00391 D11 -0.97932 0.00706 -0.00110 0.03790 0.03658 -0.94274 D12 2.13600 0.00486 -0.00062 0.02384 0.02343 2.15943 D13 -3.09869 0.00060 -0.00079 0.00898 0.00780 -3.09089 D14 0.01662 -0.00160 -0.00031 -0.00508 -0.00535 0.01127 D15 1.06246 -0.00069 -0.00043 0.00208 0.00124 1.06371 D16 -2.10541 -0.00289 0.00005 -0.01198 -0.01191 -2.11731 D17 1.04617 0.00068 -0.00012 0.00654 0.00578 1.05195 D18 -0.68559 -0.01101 0.00258 -0.08542 -0.08280 -0.76839 D19 -3.09828 0.00152 -0.00078 0.01684 0.01537 -3.08291 D20 1.45314 -0.01017 0.00192 -0.07512 -0.07321 1.37993 D21 -0.98620 -0.00138 -0.00094 0.01102 0.00893 -0.97728 D22 -2.71796 -0.01307 0.00176 -0.08093 -0.07966 -2.79762 D23 -3.12873 -0.00309 -0.00024 -0.02361 -0.02401 3.13045 D24 -0.01531 -0.00243 0.00027 -0.02003 -0.02013 -0.03544 D25 -0.97390 0.00498 -0.00120 0.03914 0.03837 -0.93553 D26 2.13952 0.00564 -0.00068 0.04272 0.04224 2.18176 D27 1.08258 0.00028 -0.00081 -0.00282 -0.00363 1.07895 D28 -2.08718 0.00093 -0.00029 0.00075 0.00024 -2.08694 D29 0.96285 -0.00821 0.00138 -0.04747 -0.04601 0.91684 D30 -2.14495 -0.00612 0.00076 -0.03034 -0.02992 -2.17488 D31 3.13441 0.00181 0.00011 0.01786 0.01872 -3.13005 D32 0.02660 0.00391 -0.00051 0.03498 0.03481 0.06141 D33 -1.10895 -0.00492 0.00127 -0.02599 -0.02400 -1.13295 D34 2.06642 -0.00282 0.00065 -0.00886 -0.00791 2.05852 D35 -0.95571 0.00851 -0.00154 0.05743 0.05612 -0.89959 D36 -3.10008 0.00604 -0.00079 0.04229 0.04222 -3.05786 D37 1.08459 0.00862 -0.00087 0.04972 0.04903 1.13362 D38 0.00620 -0.00180 -0.00010 -0.00204 -0.00193 0.00427 D39 -3.10888 0.00079 -0.00059 0.01321 0.01294 -3.09594 D40 3.11406 -0.00429 0.00051 -0.02019 -0.01959 3.09447 D41 -0.00101 -0.00170 0.00003 -0.00494 -0.00472 -0.00573 D42 -2.27112 -0.01688 0.00198 -0.18107 -0.17909 -2.45021 D43 0.88157 -0.01574 0.00177 -0.16786 -0.16608 0.71549 D44 0.90802 -0.01417 0.00130 -0.16125 -0.15995 0.74807 D45 -2.22247 -0.01304 0.00109 -0.14804 -0.14695 -2.36942 D46 1.70593 0.02434 -0.00267 0.26149 0.25871 1.96464 D47 -1.44272 0.02359 -0.00254 0.25273 0.25008 -1.19264 D48 -1.46559 0.02165 -0.00213 0.24502 0.24301 -1.22258 D49 1.66895 0.02090 -0.00200 0.23626 0.23438 1.90333 D50 -0.06246 -0.00552 0.00113 -0.04082 -0.03995 -0.10241 D51 1.74865 0.00567 -0.00088 0.02897 0.02738 1.77603 Item Value Threshold Converged? Maximum Force 0.082520 0.000450 NO RMS Force 0.017154 0.000300 NO Maximum Displacement 0.456184 0.001800 NO RMS Displacement 0.089045 0.001200 NO Predicted change in Energy=-6.646031D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.239053 -1.138110 2.036930 2 6 0 1.276202 -1.261108 2.025040 3 6 0 0.414495 1.178447 2.008891 4 6 0 -0.669880 0.122486 2.012905 5 1 0 0.046778 2.222650 1.977670 6 1 0 1.627715 -2.336226 2.094918 7 6 0 1.341913 0.908963 3.192967 8 6 0 1.826937 -0.472890 3.203923 9 16 0 1.827769 -0.488492 0.510299 10 8 0 1.222838 1.035058 0.817292 11 6 0 1.615369 1.847227 4.144150 12 6 0 2.622659 -1.038707 4.145772 13 1 0 2.609952 1.948405 4.547261 14 1 0 0.842711 2.491417 4.529156 15 1 0 3.649319 -0.753406 4.236988 16 1 0 2.236491 -1.770075 4.824510 17 1 0 -1.705249 0.396412 2.019506 18 1 0 -0.867442 -2.005198 2.068491 19 8 0 0.892104 -0.976740 -0.554637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520285 0.000000 3 C 2.407145 2.587320 0.000000 4 C 1.332401 2.387825 1.513584 0.000000 5 H 3.373414 3.694631 1.107498 2.219354 0.000000 6 H 2.218933 1.133280 3.719170 3.366144 4.826640 7 C 2.833088 2.465274 1.527993 2.461382 2.209094 8 C 2.464286 1.521302 2.479921 2.829680 3.455228 9 S 2.650351 1.787625 2.649869 2.978148 3.560252 10 O 2.889170 2.594972 1.447027 2.417573 2.034692 11 C 4.097743 3.777222 2.539429 3.569216 2.700937 12 C 3.556191 2.521887 3.789198 4.091247 4.687460 13 H 4.893380 4.294352 3.443282 4.529264 3.639762 14 H 4.533748 4.532102 2.873847 3.772438 2.686229 15 H 4.484160 3.283620 4.377278 4.936518 5.190350 16 H 3.781309 3.003037 4.465553 4.464740 5.370400 17 H 2.122450 3.411224 2.259426 1.071013 2.531105 18 H 1.071312 2.269530 3.432566 2.137559 4.326517 19 O 2.832274 2.623572 3.382989 3.200056 4.166924 6 7 8 9 10 6 H 0.000000 7 C 3.437825 0.000000 8 C 2.177521 1.464543 0.000000 9 S 2.442368 3.063600 2.693669 0.000000 10 O 3.627920 2.381997 2.887014 1.667750 0.000000 11 C 4.658410 1.363770 2.512316 4.324994 3.446982 12 C 2.622874 2.518247 1.356614 3.761815 4.163986 13 H 5.033571 2.126611 2.877558 4.779889 4.083008 14 H 5.463321 2.130438 3.392943 5.099157 4.005423 15 H 3.343750 3.029451 2.113525 4.156493 4.558589 16 H 2.853385 3.261817 2.115827 4.519062 4.995404 17 H 4.310643 3.305286 3.825555 3.942458 3.229068 18 H 2.517158 3.825968 3.301038 3.463022 3.895886 19 O 3.067485 4.219329 3.905708 1.499315 2.457419 11 12 13 14 15 11 C 0.000000 12 C 3.056674 0.000000 13 H 1.077929 3.014000 0.000000 14 H 1.077130 3.972024 1.848872 0.000000 15 H 3.302857 1.069462 2.911415 4.300150 0.000000 16 H 3.732768 1.069911 3.747457 4.493348 1.837086 17 H 4.200653 5.031040 5.236333 4.144815 5.908528 18 H 5.031291 4.174926 5.819583 5.403614 5.164348 19 O 5.529603 5.009242 6.126732 6.154308 5.532792 16 17 18 19 16 H 0.000000 17 H 5.300852 0.000000 18 H 4.157562 2.544022 0.000000 19 O 5.601069 3.906149 3.321826 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.548783 0.115760 1.684799 2 6 0 0.302533 1.040716 0.503662 3 6 0 -0.282012 -1.437473 0.044192 4 6 0 0.258473 -1.159499 1.430389 5 1 0 -0.509855 -2.501590 -0.161463 6 1 0 0.507365 2.127762 0.750027 7 6 0 -1.478191 -0.516256 -0.190919 8 6 0 -1.148161 0.886101 0.072453 9 16 0 1.358558 0.457563 -0.815560 10 8 0 0.712025 -1.074498 -0.942736 11 6 0 -2.710449 -0.982705 -0.542818 12 6 0 -2.000346 1.939478 0.004773 13 1 0 -3.311019 -0.457760 -1.267855 14 1 0 -3.119887 -1.870319 -0.090368 15 1 0 -2.375435 2.279349 -0.937323 16 1 0 -2.325144 2.441727 0.891881 17 1 0 0.368382 -1.947900 2.146918 18 1 0 0.915153 0.491450 2.618791 19 8 0 2.684191 0.174442 -0.174869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7083561 0.9774185 0.8725454 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3514562926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo Product Optimisation PM6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999727 0.019283 -0.002660 0.012926 Ang= 2.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469582795651E-01 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015669641 -0.006213805 -0.001404116 2 6 -0.025438813 -0.033435450 0.043382059 3 6 -0.014601908 -0.000750720 0.005846322 4 6 -0.003011813 0.009732431 0.000703863 5 1 0.000408357 -0.000034971 -0.003104712 6 1 -0.004892312 0.008442287 -0.002790280 7 6 0.022384413 0.022672247 0.006490814 8 6 0.009954048 0.003584980 -0.017425623 9 16 -0.014606074 -0.009228393 -0.042939945 10 8 -0.002463228 0.021756978 0.014118994 11 6 -0.006744116 -0.020584134 -0.021419341 12 6 -0.004362008 0.003117752 -0.007377577 13 1 -0.003303064 -0.006348178 0.012383082 14 1 0.004900792 0.011347727 -0.007449232 15 1 -0.001595620 0.014833757 0.019356265 16 1 0.008666812 -0.019542792 -0.010432215 17 1 -0.004367305 0.005549883 -0.001392331 18 1 0.000474790 -0.006204231 -0.001540820 19 8 0.022927405 0.001304630 0.014994794 ------------------------------------------------------------------- Cartesian Forces: Max 0.043382059 RMS 0.014584526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025383497 RMS 0.007365568 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.46D-02 DEPred=-6.65D-02 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 7.12D-01 DXNew= 8.4853D-01 2.1364D+00 Trust test= 9.72D-01 RLast= 7.12D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00238 0.00239 0.00263 0.00388 Eigenvalues --- 0.00406 0.00431 0.00442 0.00701 0.01284 Eigenvalues --- 0.03238 0.05019 0.05471 0.06740 0.07487 Eigenvalues --- 0.08477 0.09149 0.10865 0.11568 0.12993 Eigenvalues --- 0.14907 0.15346 0.15993 0.16000 0.16000 Eigenvalues --- 0.16001 0.16008 0.18366 0.20536 0.23702 Eigenvalues --- 0.24947 0.25609 0.26943 0.27375 0.28248 Eigenvalues --- 0.28792 0.29116 0.29839 0.30942 0.31213 Eigenvalues --- 0.31471 0.32608 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37242 0.37377 0.47846 0.63528 Eigenvalues --- 0.69958 RFO step: Lambda=-6.58655240D-02 EMin= 2.34785350D-03 Quartic linear search produced a step of 0.95670. Iteration 1 RMS(Cart)= 0.07455906 RMS(Int)= 0.07242001 Iteration 2 RMS(Cart)= 0.05742464 RMS(Int)= 0.02875983 Iteration 3 RMS(Cart)= 0.03483856 RMS(Int)= 0.00244597 Iteration 4 RMS(Cart)= 0.00245577 RMS(Int)= 0.00064415 Iteration 5 RMS(Cart)= 0.00000938 RMS(Int)= 0.00064409 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87292 -0.00718 -0.00723 -0.02508 -0.03237 2.84055 R2 2.51787 0.02002 0.00577 0.04298 0.04914 2.56701 R3 2.02449 0.00470 0.01427 0.00328 0.01755 2.04203 R4 2.14159 -0.00970 -0.01172 -0.02414 -0.03586 2.10572 R5 2.87484 -0.00342 0.01924 -0.02927 -0.01002 2.86482 R6 3.37812 0.02218 0.12716 -0.01606 0.11194 3.49006 R7 2.86026 0.00127 0.01841 -0.01462 0.00419 2.86445 R8 2.09287 -0.00008 -0.00325 0.00037 -0.00288 2.08999 R9 2.88749 0.00182 0.04988 -0.03515 0.01434 2.90182 R10 2.73448 -0.00431 -0.05828 0.01860 -0.04042 2.69407 R11 2.02392 0.00563 0.01830 0.00278 0.02107 2.04500 R12 2.76759 0.00494 0.10204 -0.07397 0.02757 2.79515 R13 2.57715 -0.02325 0.10717 -0.19945 -0.09228 2.48487 R14 2.56363 0.00333 0.01923 -0.02388 -0.00466 2.55897 R15 3.15159 0.01939 0.08845 -0.01102 0.07731 3.22890 R16 2.83329 -0.02538 -0.14101 0.02013 -0.12088 2.71241 R17 2.03699 0.00099 0.02091 -0.01325 0.00766 2.04465 R18 2.03548 0.00061 0.01994 -0.01379 0.00615 2.04163 R19 2.02099 0.00408 0.01211 0.00280 0.01492 2.03591 R20 2.02184 0.00361 0.01223 0.00127 0.01351 2.03534 A1 1.98087 0.00182 0.02177 -0.00171 0.01920 2.00007 A2 2.11691 -0.00497 -0.03888 -0.00525 -0.04376 2.07315 A3 2.18538 0.00315 0.01724 0.00696 0.02458 2.20996 A4 1.96646 0.00034 0.01276 -0.00063 0.01201 1.97847 A5 1.88898 0.00295 0.02085 0.00999 0.02893 1.91791 A6 1.85374 -0.00096 -0.02729 0.00390 -0.02306 1.83069 A7 1.90865 0.00218 -0.00145 0.02254 0.02014 1.92879 A8 1.94611 0.00073 0.01843 -0.01051 0.00788 1.95399 A9 1.89757 -0.00551 -0.02460 -0.02657 -0.05022 1.84736 A10 2.00423 0.00062 0.02745 -0.01088 0.01529 2.01952 A11 1.88572 0.00063 0.01557 0.00217 0.01643 1.90215 A12 1.91056 0.00236 -0.00808 0.01400 0.00572 1.91628 A13 1.97105 0.00239 0.02183 0.00782 0.02739 1.99844 A14 1.82936 -0.00236 -0.02483 -0.00085 -0.02467 1.80468 A15 1.85626 -0.00408 -0.03749 -0.01218 -0.04945 1.80681 A16 2.01358 -0.00170 0.02093 -0.01545 0.00505 2.01862 A17 2.15850 0.00512 0.01320 0.01823 0.03162 2.19012 A18 2.11083 -0.00342 -0.03404 -0.00261 -0.03647 2.07436 A19 1.95327 0.00135 -0.00814 0.01497 0.00615 1.95942 A20 2.14224 -0.00204 -0.01868 0.00285 -0.01559 2.12665 A21 2.18649 0.00066 0.02618 -0.01757 0.00888 2.19537 A22 1.94247 0.00372 0.00617 0.01472 0.02052 1.96299 A23 2.13440 -0.00316 -0.03106 0.00664 -0.02441 2.11000 A24 2.20555 -0.00063 0.02447 -0.02189 0.00252 2.20806 A25 1.69808 -0.00446 -0.03524 0.01432 -0.02012 1.67796 A26 1.84269 0.00424 0.05420 -0.00569 0.04872 1.89142 A27 1.77407 0.00816 0.07980 0.01638 0.09486 1.86893 A28 2.03167 0.00272 0.04467 -0.02030 0.02241 2.05408 A29 2.10647 0.00230 0.01865 0.00112 0.01974 2.12621 A30 2.11405 0.00275 0.02401 0.00021 0.02420 2.13825 A31 2.06242 -0.00505 -0.04283 -0.00115 -0.04400 2.01842 A32 2.10717 0.00338 0.01698 0.00906 0.02600 2.13318 A33 2.11044 0.00318 0.01942 0.00611 0.02549 2.13594 A34 2.06547 -0.00657 -0.03647 -0.01523 -0.05172 2.01374 D1 3.09451 -0.00025 0.00229 0.00579 0.00760 3.10211 D2 0.98181 -0.00523 -0.01750 -0.02897 -0.04744 0.93437 D3 -1.05320 0.00021 0.01469 -0.00502 0.00891 -1.04429 D4 -0.04042 0.00063 -0.00930 0.00551 -0.00371 -0.04413 D5 -2.15312 -0.00435 -0.02909 -0.02925 -0.05875 -2.21187 D6 2.09506 0.00109 0.00310 -0.00530 -0.00240 2.09265 D7 -0.02199 0.00085 -0.00963 0.00979 -0.00045 -0.02244 D8 -3.13854 0.00135 -0.01259 0.00165 -0.01159 3.13305 D9 3.11264 -0.00010 0.00179 0.01002 0.01159 3.12423 D10 -0.00391 0.00040 -0.00117 0.00188 0.00045 -0.00346 D11 -0.94274 0.00387 0.03499 0.01864 0.05398 -0.88876 D12 2.15943 0.00203 0.02241 0.00437 0.02760 2.18703 D13 -3.09089 0.00022 0.00746 -0.00093 0.00584 -3.08505 D14 0.01127 -0.00162 -0.00512 -0.01520 -0.02053 -0.00926 D15 1.06371 0.00142 0.00119 0.01465 0.01543 1.07914 D16 -2.11731 -0.00041 -0.01139 0.00038 -0.01094 -2.12825 D17 1.05195 0.00149 0.00553 0.00566 0.01057 1.06252 D18 -0.76839 -0.00658 -0.07922 -0.01510 -0.09427 -0.86266 D19 -3.08291 0.00171 0.01471 0.00110 0.01484 -3.06807 D20 1.37993 -0.00635 -0.07004 -0.01966 -0.09001 1.28992 D21 -0.97728 0.00125 0.00854 0.00505 0.01186 -0.96541 D22 -2.79762 -0.00681 -0.07621 -0.01571 -0.09298 -2.89060 D23 3.13045 0.00003 -0.02297 0.00252 -0.02043 3.11002 D24 -0.03544 -0.00032 -0.01926 0.01076 -0.00906 -0.04450 D25 -0.93553 0.00422 0.03671 0.00653 0.04394 -0.89160 D26 2.18176 0.00387 0.04041 0.01476 0.05531 2.23707 D27 1.07895 0.00098 -0.00347 0.00068 -0.00277 1.07618 D28 -2.08694 0.00062 0.00023 0.00892 0.00860 -2.07834 D29 0.91684 -0.00245 -0.04402 0.01128 -0.03303 0.88381 D30 -2.17488 -0.00172 -0.02863 0.00661 -0.02272 -2.19760 D31 -3.13005 0.00066 0.01791 0.00451 0.02359 -3.10646 D32 0.06141 0.00138 0.03331 -0.00017 0.03390 0.09531 D33 -1.13295 -0.00339 -0.02296 0.00023 -0.02202 -1.15497 D34 2.05852 -0.00267 -0.00756 -0.00445 -0.01171 2.04681 D35 -0.89959 0.00239 0.05369 -0.01046 0.04371 -0.85588 D36 -3.05786 0.00176 0.04039 -0.00468 0.03714 -3.02072 D37 1.13362 0.00211 0.04691 -0.00745 0.03931 1.17293 D38 0.00427 -0.00175 -0.00185 -0.01633 -0.01795 -0.01369 D39 -3.09594 0.00024 0.01238 -0.00219 0.01092 -3.08502 D40 3.09447 -0.00259 -0.01875 -0.01078 -0.02958 3.06489 D41 -0.00573 -0.00060 -0.00451 0.00337 -0.00071 -0.00645 D42 -2.45021 -0.01245 -0.17134 -0.16907 -0.34043 -2.79064 D43 0.71549 -0.01257 -0.15889 -0.17815 -0.33706 0.37843 D44 0.74807 -0.01163 -0.15303 -0.17544 -0.32845 0.41962 D45 -2.36942 -0.01175 -0.14058 -0.18451 -0.32508 -2.69449 D46 1.96464 0.02146 0.24750 0.31751 0.56477 2.52941 D47 -1.19264 0.02102 0.23925 0.31258 0.55159 -0.64105 D48 -1.22258 0.01943 0.23249 0.30199 0.53472 -0.68786 D49 1.90333 0.01898 0.22424 0.29706 0.52154 2.42488 D50 -0.10241 -0.00242 -0.03822 0.00165 -0.03724 -0.13965 D51 1.77603 0.00247 0.02620 0.00268 0.02838 1.80441 Item Value Threshold Converged? Maximum Force 0.025383 0.000450 NO RMS Force 0.007366 0.000300 NO Maximum Displacement 0.642746 0.001800 NO RMS Displacement 0.148891 0.001200 NO Predicted change in Energy=-6.754519D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262342 -1.147936 2.071311 2 6 0 1.233441 -1.296632 2.071069 3 6 0 0.376612 1.200792 2.035065 4 6 0 -0.702819 0.136614 2.037016 5 1 0 0.019848 2.245962 1.975723 6 1 0 1.572108 -2.355992 2.139821 7 6 0 1.351818 0.925282 3.188785 8 6 0 1.833750 -0.473128 3.193441 9 16 0 1.789897 -0.494143 0.503505 10 8 0 1.188931 1.062390 0.871696 11 6 0 1.638312 1.840303 4.088631 12 6 0 2.649803 -1.041063 4.112806 13 1 0 2.531420 1.782592 4.696668 14 1 0 0.990646 2.681808 4.287704 15 1 0 3.485844 -0.514402 4.542173 16 1 0 2.493248 -2.039800 4.484383 17 1 0 -1.740063 0.444891 2.023975 18 1 0 -0.873743 -2.038663 2.093362 19 8 0 0.994915 -1.008761 -0.575103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503156 0.000000 3 C 2.434358 2.640564 0.000000 4 C 1.358405 2.409244 1.515800 0.000000 5 H 3.406951 3.745914 1.105976 2.230550 0.000000 6 H 2.197567 1.114301 3.753785 3.376232 4.859468 7 C 2.855257 2.490021 1.535580 2.483969 2.233800 8 C 2.471466 1.515997 2.503417 2.853644 3.488056 9 S 2.664047 1.846859 2.686235 2.993850 3.578922 10 O 2.903586 2.646783 1.425639 2.407021 1.996616 11 C 4.075737 3.751644 2.493590 3.548601 2.692278 12 C 3.558049 2.498016 3.809242 4.115325 4.721051 13 H 4.825516 4.249722 3.473589 4.499255 3.731789 14 H 4.598839 4.560746 2.764929 3.796239 2.545126 15 H 4.533809 3.433883 4.346816 4.923873 5.120489 16 H 3.769830 2.821967 4.580475 4.576158 5.547868 17 H 2.173246 3.446280 2.247626 1.082165 2.518625 18 H 1.080598 2.234129 3.472874 2.182709 4.378397 19 O 2.933185 2.672450 3.475256 3.319240 4.248611 6 7 8 9 10 6 H 0.000000 7 C 3.451900 0.000000 8 C 2.173418 1.479132 0.000000 9 S 2.488261 3.068780 2.690375 0.000000 10 O 3.666102 2.326851 2.857291 1.708660 0.000000 11 C 4.627216 1.314938 2.488277 4.280857 3.340024 12 C 2.604445 2.530828 1.354151 3.750415 4.130794 13 H 4.958389 2.097654 2.799055 4.828664 4.117206 14 H 5.507352 2.103201 3.444105 5.004561 3.785624 15 H 3.581219 2.908335 2.133119 4.380352 4.608089 16 H 2.538789 3.431202 2.134462 4.327950 4.937240 17 H 4.339222 3.338756 3.870730 3.956542 3.207500 18 H 2.466788 3.864976 3.315357 3.465279 3.919645 19 O 3.085287 4.246735 3.897752 1.435347 2.533878 11 12 13 14 15 11 C 0.000000 12 C 3.053845 0.000000 13 H 1.081981 2.885817 0.000000 14 H 1.080385 4.079603 1.830253 0.000000 15 H 3.027162 1.077355 2.492183 4.062822 0.000000 16 H 3.992835 1.077058 3.828473 4.958838 1.820831 17 H 4.198023 5.083522 5.213282 4.193452 5.879768 18 H 5.033675 4.181954 5.742328 5.529370 5.227432 19 O 5.502866 4.971538 6.159876 6.104688 5.712760 16 17 18 19 16 H 0.000000 17 H 5.490740 0.000000 18 H 4.129602 2.631229 0.000000 19 O 5.376471 4.043318 3.416619 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.540122 0.125998 1.709107 2 6 0 0.301397 1.056005 0.552571 3 6 0 -0.327080 -1.465496 0.083928 4 6 0 0.231393 -1.173679 1.462550 5 1 0 -0.549550 -2.527812 -0.128614 6 1 0 0.523359 2.121919 0.789695 7 6 0 -1.489477 -0.502585 -0.198275 8 6 0 -1.123661 0.907654 0.057143 9 16 0 1.376521 0.412047 -0.804010 10 8 0 0.636879 -1.124608 -0.909563 11 6 0 -2.678819 -0.936097 -0.554077 12 6 0 -1.942103 1.982278 -0.038032 13 1 0 -3.393441 -0.295735 -1.054011 14 1 0 -3.016524 -1.941177 -0.346707 15 1 0 -2.674153 2.079136 -0.822515 16 1 0 -1.924531 2.785981 0.678772 17 1 0 0.341215 -1.989579 2.164923 18 1 0 0.932435 0.531722 2.630611 19 8 0 2.696397 0.209399 -0.277623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6718240 0.9827785 0.8710726 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.8913736211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo Product Optimisation PM6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.006057 -0.001868 0.007688 Ang= 1.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862448131772E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000502191 0.020793407 -0.000708559 2 6 -0.012073182 -0.009871454 0.018696674 3 6 -0.007352115 -0.009544172 0.007247688 4 6 0.004495804 -0.014998593 0.003094809 5 1 -0.001909997 0.000332480 0.001114017 6 1 -0.002211423 0.002672737 -0.003530301 7 6 -0.001901212 -0.016819493 -0.020285130 8 6 0.011738281 -0.007860663 -0.001240472 9 16 0.010684363 0.013396759 0.011814104 10 8 0.005991711 0.001484714 -0.010340540 11 6 0.006848266 0.015501593 0.018510506 12 6 -0.010060213 0.011103014 -0.011655966 13 1 -0.003624132 -0.000494657 0.007478826 14 1 0.005745930 0.006724346 -0.003439602 15 1 -0.007068516 0.003446467 0.010915426 16 1 0.009573244 -0.005142612 -0.009254004 17 1 0.001822018 -0.000919450 -0.000837873 18 1 -0.000870259 0.001361430 -0.001405311 19 8 -0.009326378 -0.011165853 -0.016174290 ------------------------------------------------------------------- Cartesian Forces: Max 0.020793407 RMS 0.009367874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032507763 RMS 0.005564683 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.56D-02 DEPred=-6.75D-02 R= 8.23D-01 TightC=F SS= 1.41D+00 RLast= 1.33D+00 DXNew= 1.4270D+00 3.9843D+00 Trust test= 8.23D-01 RLast= 1.33D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00239 0.00240 0.00390 0.00409 Eigenvalues --- 0.00431 0.00442 0.00651 0.00707 0.01238 Eigenvalues --- 0.03220 0.04696 0.05061 0.05909 0.07460 Eigenvalues --- 0.07890 0.08587 0.10881 0.11912 0.13189 Eigenvalues --- 0.14390 0.14975 0.15999 0.16000 0.16000 Eigenvalues --- 0.16006 0.16065 0.18329 0.20709 0.23148 Eigenvalues --- 0.24903 0.25310 0.26997 0.27521 0.28314 Eigenvalues --- 0.28874 0.29637 0.29843 0.30705 0.31457 Eigenvalues --- 0.32284 0.36426 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37358 0.37770 0.48329 0.63881 Eigenvalues --- 0.71460 RFO step: Lambda=-3.43446284D-02 EMin= 2.37216525D-03 Quartic linear search produced a step of 0.52211. Iteration 1 RMS(Cart)= 0.07488449 RMS(Int)= 0.06376072 Iteration 2 RMS(Cart)= 0.05420167 RMS(Int)= 0.02183637 Iteration 3 RMS(Cart)= 0.02624781 RMS(Int)= 0.00138021 Iteration 4 RMS(Cart)= 0.00141831 RMS(Int)= 0.00022995 Iteration 5 RMS(Cart)= 0.00000341 RMS(Int)= 0.00022993 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84055 -0.00267 -0.01690 0.01083 -0.00601 2.83454 R2 2.56701 -0.01786 0.02566 -0.11873 -0.09286 2.47415 R3 2.04203 -0.00066 0.00916 -0.01660 -0.00744 2.03460 R4 2.10572 -0.00343 -0.01873 0.01508 -0.00364 2.10208 R5 2.86482 -0.00284 -0.00523 -0.00739 -0.01269 2.85212 R6 3.49006 0.00542 0.05844 -0.07191 -0.01325 3.47681 R7 2.86445 -0.00224 0.00219 -0.02281 -0.02050 2.84395 R8 2.08999 0.00087 -0.00150 0.00420 0.00270 2.09269 R9 2.90182 0.00110 0.00749 -0.01925 -0.01184 2.88999 R10 2.69407 0.01043 -0.02110 0.06979 0.04845 2.74252 R11 2.04500 -0.00200 0.01100 -0.02370 -0.01269 2.03230 R12 2.79515 -0.00165 0.01439 -0.05454 -0.04033 2.75483 R13 2.48487 0.03251 -0.04818 0.12230 0.07412 2.55900 R14 2.55897 -0.01528 -0.00243 -0.07498 -0.07741 2.48157 R15 3.22890 -0.00165 0.04036 -0.06041 -0.02013 3.20877 R16 2.71241 0.02132 -0.06311 0.15391 0.09080 2.80321 R17 2.04465 0.00124 0.00400 -0.00656 -0.00256 2.04209 R18 2.04163 0.00116 0.00321 -0.00565 -0.00244 2.03919 R19 2.03591 0.00055 0.00779 -0.01117 -0.00338 2.03252 R20 2.03534 0.00018 0.00705 -0.01132 -0.00427 2.03108 A1 2.00007 0.00302 0.01002 0.00156 0.01133 2.01140 A2 2.07315 0.00003 -0.02285 0.03380 0.01102 2.08416 A3 2.20996 -0.00305 0.01283 -0.03539 -0.02248 2.18748 A4 1.97847 0.00171 0.00627 -0.00096 0.00506 1.98352 A5 1.91791 -0.00098 0.01511 -0.01435 -0.00012 1.91779 A6 1.83069 -0.00042 -0.01204 0.01318 0.00134 1.83202 A7 1.92879 0.00119 0.01052 0.00852 0.01864 1.94743 A8 1.95399 -0.00243 0.00412 -0.02736 -0.02325 1.93074 A9 1.84736 0.00077 -0.02622 0.02231 -0.00350 1.84386 A10 2.01952 -0.00034 0.00798 -0.02515 -0.01754 2.00198 A11 1.90215 -0.00027 0.00858 -0.01235 -0.00426 1.89789 A12 1.91628 0.00009 0.00299 0.00345 0.00632 1.92261 A13 1.99844 -0.00085 0.01430 -0.01921 -0.00573 1.99271 A14 1.80468 -0.00075 -0.01288 0.01878 0.00617 1.81085 A15 1.80681 0.00250 -0.02582 0.04626 0.02052 1.82733 A16 2.01862 0.00153 0.00264 -0.00079 0.00160 2.02022 A17 2.19012 -0.00113 0.01651 -0.02637 -0.00987 2.18026 A18 2.07436 -0.00040 -0.01904 0.02736 0.00831 2.08267 A19 1.95942 -0.00391 0.00321 -0.01673 -0.01386 1.94555 A20 2.12665 0.00311 -0.00814 0.02614 0.01805 2.14470 A21 2.19537 0.00080 0.00463 -0.00782 -0.00315 2.19222 A22 1.96299 0.00171 0.01071 -0.00503 0.00534 1.96832 A23 2.11000 0.00195 -0.01274 0.02794 0.01523 2.12523 A24 2.20806 -0.00373 0.00131 -0.02283 -0.02147 2.18659 A25 1.67796 -0.00055 -0.01050 0.01476 0.00441 1.68237 A26 1.89142 -0.00128 0.02544 -0.03973 -0.01452 1.87690 A27 1.86893 0.00202 0.04953 -0.04063 0.00829 1.87722 A28 2.05408 -0.00352 0.01170 -0.03867 -0.02742 2.02666 A29 2.12621 0.00297 0.01031 0.00173 0.01180 2.13801 A30 2.13825 0.00211 0.01263 -0.00699 0.00540 2.14366 A31 2.01842 -0.00505 -0.02297 0.00623 -0.01699 2.00143 A32 2.13318 0.00103 0.01358 -0.01274 0.00078 2.13396 A33 2.13594 0.00135 0.01331 -0.01110 0.00215 2.13809 A34 2.01374 -0.00237 -0.02701 0.02443 -0.00263 2.01111 D1 3.10211 0.00092 0.00397 0.00668 0.01055 3.11266 D2 0.93437 -0.00113 -0.02477 0.00723 -0.01776 0.91661 D3 -1.04429 -0.00137 0.00465 -0.01880 -0.01434 -1.05864 D4 -0.04413 0.00083 -0.00194 -0.00006 -0.00205 -0.04618 D5 -2.21187 -0.00122 -0.03067 0.00049 -0.03036 -2.24223 D6 2.09265 -0.00146 -0.00126 -0.02554 -0.02695 2.06571 D7 -0.02244 0.00046 -0.00024 0.01243 0.01206 -0.01038 D8 3.13305 -0.00009 -0.00605 -0.00503 -0.01113 3.12192 D9 3.12423 0.00055 0.00605 0.01956 0.02540 -3.13356 D10 -0.00346 -0.00001 0.00024 0.00210 0.00221 -0.00126 D11 -0.88876 0.00322 0.02818 0.00621 0.03474 -0.85402 D12 2.18703 0.00196 0.01441 0.00640 0.02102 2.20805 D13 -3.08505 0.00088 0.00305 0.01170 0.01460 -3.07045 D14 -0.00926 -0.00038 -0.01072 0.01189 0.00087 -0.00838 D15 1.07914 0.00267 0.00806 0.02628 0.03445 1.11359 D16 -2.12825 0.00141 -0.00571 0.02647 0.02072 -2.10753 D17 1.06252 -0.00183 0.00552 -0.01703 -0.01166 1.05086 D18 -0.86266 -0.00349 -0.04922 0.03048 -0.01884 -0.88151 D19 -3.06807 -0.00144 0.00775 -0.02550 -0.01798 -3.08605 D20 1.28992 -0.00309 -0.04700 0.02201 -0.02516 1.26476 D21 -0.96541 -0.00088 0.00619 -0.01648 -0.01060 -0.97601 D22 -2.89060 -0.00253 -0.04855 0.03104 -0.01778 -2.90838 D23 3.11002 0.00019 -0.01067 0.01538 0.00461 3.11463 D24 -0.04450 0.00069 -0.00473 0.03118 0.02627 -0.01823 D25 -0.89160 -0.00156 0.02294 -0.04503 -0.02193 -0.91353 D26 2.23707 -0.00105 0.02888 -0.02924 -0.00027 2.23680 D27 1.07618 0.00131 -0.00145 0.00499 0.00350 1.07968 D28 -2.07834 0.00181 0.00449 0.02078 0.02516 -2.05318 D29 0.88381 -0.00015 -0.01725 0.04431 0.02679 0.91060 D30 -2.19760 -0.00022 -0.01186 0.01744 0.00523 -2.19237 D31 -3.10646 -0.00161 0.01232 -0.01855 -0.00595 -3.11241 D32 0.09531 -0.00167 0.01770 -0.04542 -0.02751 0.06780 D33 -1.15497 -0.00141 -0.01149 0.02237 0.01091 -1.14405 D34 2.04681 -0.00147 -0.00611 -0.00450 -0.01065 2.03616 D35 -0.85588 0.00056 0.02282 -0.03416 -0.01124 -0.86712 D36 -3.02072 0.00136 0.01939 -0.01729 0.00258 -3.01814 D37 1.17293 0.00159 0.02052 -0.02281 -0.00235 1.17058 D38 -0.01369 -0.00124 -0.00937 -0.02168 -0.03094 -0.04462 D39 -3.08502 -0.00017 0.00570 -0.02425 -0.01836 -3.10338 D40 3.06489 -0.00109 -0.01545 0.00784 -0.00781 3.05708 D41 -0.00645 -0.00002 -0.00037 0.00527 0.00477 -0.00168 D42 -2.79064 -0.00627 -0.17774 -0.08606 -0.26373 -3.05437 D43 0.37843 -0.00762 -0.17598 -0.13069 -0.30661 0.07183 D44 0.41962 -0.00620 -0.17148 -0.11664 -0.28819 0.13143 D45 -2.69449 -0.00754 -0.16972 -0.16128 -0.33107 -3.02556 D46 2.52941 0.01205 0.29487 0.20862 0.50340 3.03281 D47 -0.64105 0.01279 0.28799 0.23519 0.52309 -0.11796 D48 -0.68786 0.01087 0.27918 0.20996 0.48922 -0.19863 D49 2.42488 0.01160 0.27230 0.23653 0.50891 2.93379 D50 -0.13965 0.00095 -0.01944 0.03274 0.01292 -0.12673 D51 1.80441 -0.00015 0.01482 -0.01396 0.00095 1.80537 Item Value Threshold Converged? Maximum Force 0.032508 0.000450 NO RMS Force 0.005565 0.000300 NO Maximum Displacement 0.657946 0.001800 NO RMS Displacement 0.141563 0.001200 NO Predicted change in Energy=-3.428893D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.274180 -1.119703 2.087618 2 6 0 1.215438 -1.295583 2.082569 3 6 0 0.387656 1.171720 2.037910 4 6 0 -0.690004 0.121424 2.058066 5 1 0 0.017196 2.214022 1.985887 6 1 0 1.539433 -2.358305 2.137569 7 6 0 1.353221 0.907234 3.193998 8 6 0 1.833591 -0.469101 3.183813 9 16 0 1.779352 -0.526784 0.509040 10 8 0 1.198332 1.033569 0.842113 11 6 0 1.663500 1.843705 4.121632 12 6 0 2.639991 -0.997647 4.075342 13 1 0 2.405274 1.676837 4.889538 14 1 0 1.201800 2.818744 4.145587 15 1 0 3.161627 -0.401374 4.802799 16 1 0 2.819806 -2.055548 4.136213 17 1 0 -1.721617 0.424764 2.039494 18 1 0 -0.909232 -1.989071 2.098117 19 8 0 0.950443 -1.088791 -0.585272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499975 0.000000 3 C 2.385606 2.602845 0.000000 4 C 1.309266 2.374704 1.504952 0.000000 5 H 3.347980 3.709779 1.107402 2.210047 0.000000 6 H 2.196776 1.112374 3.714513 3.335530 4.821451 7 C 2.825063 2.471166 1.529316 2.466294 2.225352 8 C 2.463256 1.509279 2.469032 2.825696 3.454485 9 S 2.657152 1.839849 2.675664 2.986197 3.577469 10 O 2.890701 2.638934 1.451279 2.424121 2.024048 11 C 4.083333 3.770102 2.534017 3.572610 2.721922 12 C 3.529637 2.467643 3.732331 4.050998 4.643242 13 H 4.780258 4.257941 3.529548 4.474069 3.797720 14 H 4.682427 4.602599 2.796037 3.900283 2.536391 15 H 4.437677 3.462211 4.220681 4.758354 4.966158 16 H 3.826918 2.714589 4.553404 4.623491 5.541458 17 H 2.117254 3.404078 2.237628 1.075447 2.495554 18 H 1.076663 2.235037 3.417037 2.122228 4.305445 19 O 2.940237 2.688933 3.508237 3.338101 4.288401 6 7 8 9 10 6 H 0.000000 7 C 3.437217 0.000000 8 C 2.179507 1.457792 0.000000 9 S 2.462548 3.073596 2.675945 0.000000 10 O 3.646830 2.360363 2.853967 1.698006 0.000000 11 C 4.648526 1.354163 2.501501 4.322437 3.409978 12 C 2.611050 2.461933 1.313189 3.698773 4.081420 13 H 4.960382 2.138682 2.800244 4.943328 4.272254 14 H 5.563091 2.140636 3.483403 4.974997 3.754970 15 H 3.683008 2.751549 2.095084 4.512513 4.647646 16 H 2.392822 3.437545 2.096783 4.071370 4.798220 17 H 4.288303 3.319682 3.840308 3.937578 3.214105 18 H 2.476661 3.835131 3.318452 3.448468 3.893035 19 O 3.061443 4.292927 3.920455 1.483395 2.569687 11 12 13 14 15 11 C 0.000000 12 C 3.004823 0.000000 13 H 1.080626 2.805508 0.000000 14 H 1.079093 4.078991 1.818176 0.000000 15 H 2.783657 1.075564 2.213267 3.826488 0.000000 16 H 4.067116 1.074799 3.830148 5.135831 1.815894 17 H 4.219919 5.019119 5.169301 4.325869 5.671369 18 H 5.040212 4.182024 5.675990 5.635928 5.138869 19 O 5.591326 4.958246 6.303870 6.141094 5.864570 16 17 18 19 16 H 0.000000 17 H 5.583252 0.000000 18 H 4.250174 2.547549 0.000000 19 O 5.169290 4.039821 3.386660 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.537495 0.057070 1.695644 2 6 0 0.317832 1.024944 0.570970 3 6 0 -0.355833 -1.437809 0.065178 4 6 0 0.204997 -1.182838 1.438255 5 1 0 -0.606079 -2.496218 -0.143358 6 1 0 0.581526 2.074658 0.827760 7 6 0 -1.505959 -0.461352 -0.184919 8 6 0 -1.101628 0.915886 0.069809 9 16 0 1.377159 0.407703 -0.800849 10 8 0 0.631517 -1.110814 -0.946961 11 6 0 -2.746258 -0.864242 -0.549742 12 6 0 -1.885498 1.965584 -0.020462 13 1 0 -3.532643 -0.167046 -0.801278 14 1 0 -3.024666 -1.904004 -0.626063 15 1 0 -2.862777 1.915741 -0.466870 16 1 0 -1.601148 2.932539 0.352817 17 1 0 0.313027 -2.004212 2.124011 18 1 0 0.957939 0.409511 2.622042 19 8 0 2.737157 0.187354 -0.251022 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7124233 0.9736489 0.8694303 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3717547186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo Product Optimisation PM6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 -0.008777 -0.001611 0.008639 Ang= -1.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.270622280640E-01 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016247015 -0.040677040 0.001531292 2 6 -0.002313114 -0.014062811 0.005888862 3 6 0.003751128 0.008323752 -0.000754041 4 6 -0.016023816 0.040470014 -0.001019562 5 1 0.000215180 0.000360921 -0.001070365 6 1 -0.002321047 0.001062096 -0.001626815 7 6 -0.000137530 0.033701924 0.016110181 8 6 -0.015192012 -0.000857245 -0.020447300 9 16 -0.009518897 -0.002345306 -0.023133517 10 8 -0.003441796 0.002634083 0.003060000 11 6 -0.005227634 -0.016840074 -0.019151829 12 6 0.019280521 -0.011797634 0.018812379 13 1 -0.002072221 0.000416504 0.001358509 14 1 0.001691613 0.000638432 -0.000547862 15 1 0.001421860 -0.001073694 0.006191917 16 1 0.005990389 -0.003129421 0.000991105 17 1 -0.004122204 0.003764530 -0.000615625 18 1 -0.001001585 -0.005463712 -0.000655292 19 8 0.012774150 0.004874678 0.015077963 ------------------------------------------------------------------- Cartesian Forces: Max 0.040677040 RMS 0.012545275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047403537 RMS 0.007639386 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.84D-02 DEPred=-3.43D-02 R= 5.38D-01 TightC=F SS= 1.41D+00 RLast= 1.20D+00 DXNew= 2.4000D+00 3.5936D+00 Trust test= 5.38D-01 RLast= 1.20D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00239 0.00389 0.00409 Eigenvalues --- 0.00430 0.00442 0.00702 0.01210 0.01643 Eigenvalues --- 0.03239 0.04489 0.04900 0.05536 0.07491 Eigenvalues --- 0.07766 0.08604 0.10750 0.11977 0.13229 Eigenvalues --- 0.14369 0.14932 0.15997 0.15998 0.16000 Eigenvalues --- 0.16001 0.16060 0.18330 0.20718 0.23261 Eigenvalues --- 0.24875 0.25300 0.26971 0.27378 0.28270 Eigenvalues --- 0.28821 0.29527 0.29861 0.30674 0.31452 Eigenvalues --- 0.32282 0.37140 0.37220 0.37230 0.37230 Eigenvalues --- 0.37230 0.37347 0.46375 0.59143 0.64184 Eigenvalues --- 0.69809 RFO step: Lambda=-1.22208042D-02 EMin= 2.36999443D-03 Quartic linear search produced a step of -0.11185. Iteration 1 RMS(Cart)= 0.04821514 RMS(Int)= 0.00213859 Iteration 2 RMS(Cart)= 0.00231207 RMS(Int)= 0.00018452 Iteration 3 RMS(Cart)= 0.00000249 RMS(Int)= 0.00018450 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83454 0.00027 0.00067 -0.00405 -0.00340 2.83114 R2 2.47415 0.04740 0.01039 0.06963 0.07995 2.55410 R3 2.03460 0.00500 0.00083 0.01020 0.01103 2.04563 R4 2.10208 -0.00177 0.00041 -0.01233 -0.01192 2.09016 R5 2.85212 0.00700 0.00142 0.00943 0.01093 2.86306 R6 3.47681 0.00948 0.00148 0.03965 0.04118 3.51799 R7 2.84395 0.00352 0.00229 0.00198 0.00424 2.84819 R8 2.09269 0.00032 -0.00030 0.00107 0.00077 2.09346 R9 2.88999 0.00169 0.00132 0.00448 0.00581 2.89580 R10 2.74252 -0.00121 -0.00542 0.00479 -0.00071 2.74181 R11 2.03230 0.00503 0.00142 0.00834 0.00976 2.04206 R12 2.75483 0.02320 0.00451 0.04433 0.04897 2.80379 R13 2.55900 -0.02477 -0.00829 -0.03677 -0.04506 2.51393 R14 2.48157 0.04048 0.00866 0.05264 0.06130 2.54287 R15 3.20877 0.00732 0.00225 0.01956 0.02174 3.23051 R16 2.80321 -0.02011 -0.01016 -0.02616 -0.03632 2.76689 R17 2.04209 -0.00052 0.00029 0.00120 0.00148 2.04357 R18 2.03919 -0.00016 0.00027 0.00165 0.00192 2.04112 R19 2.03252 0.00428 0.00038 0.01033 0.01071 2.04323 R20 2.03108 0.00414 0.00048 0.00937 0.00984 2.04092 A1 2.01140 -0.00273 -0.00127 0.00624 0.00499 2.01639 A2 2.08416 -0.00108 -0.00123 -0.01079 -0.01209 2.07208 A3 2.18748 0.00379 0.00251 0.00426 0.00670 2.19418 A4 1.98352 -0.00180 -0.00057 0.00448 0.00374 1.98726 A5 1.91779 0.00266 0.00001 0.00438 0.00435 1.92214 A6 1.83202 -0.00161 -0.00015 -0.01082 -0.01103 1.82099 A7 1.94743 0.00125 -0.00208 0.02019 0.01796 1.96539 A8 1.93074 0.00282 0.00260 -0.00662 -0.00398 1.92676 A9 1.84386 -0.00360 0.00039 -0.01510 -0.01464 1.82921 A10 2.00198 -0.00134 0.00196 -0.00243 -0.00051 2.00148 A11 1.89789 0.00163 0.00048 -0.00238 -0.00190 1.89599 A12 1.92261 -0.00073 -0.00071 -0.00324 -0.00386 1.91875 A13 1.99271 0.00093 0.00064 0.00432 0.00498 1.99769 A14 1.81085 0.00114 -0.00069 -0.00163 -0.00234 1.80852 A15 1.82733 -0.00185 -0.00230 0.00595 0.00364 1.83097 A16 2.02022 -0.00377 -0.00018 -0.00600 -0.00617 2.01405 A17 2.18026 0.00438 0.00110 0.01447 0.01550 2.19576 A18 2.08267 -0.00062 -0.00093 -0.00864 -0.00964 2.07303 A19 1.94555 0.00324 0.00155 0.00310 0.00461 1.95016 A20 2.14470 -0.00411 -0.00202 -0.00620 -0.00877 2.13592 A21 2.19222 0.00094 0.00035 0.00504 0.00482 2.19704 A22 1.96832 -0.00105 -0.00060 0.00386 0.00321 1.97154 A23 2.12523 0.00002 -0.00170 0.00395 0.00155 2.12678 A24 2.18659 0.00120 0.00240 -0.00369 -0.00200 2.18459 A25 1.68237 0.00344 -0.00049 0.00719 0.00667 1.68904 A26 1.87690 -0.00179 0.00162 -0.00163 -0.00029 1.87661 A27 1.87722 0.00228 -0.00093 0.03607 0.03511 1.91233 A28 2.02666 0.00424 0.00307 0.00555 0.00850 2.03516 A29 2.13801 0.00122 -0.00132 0.01588 0.01450 2.15251 A30 2.14366 0.00005 -0.00060 0.00799 0.00733 2.15098 A31 2.00143 -0.00126 0.00190 -0.02425 -0.02241 1.97902 A32 2.13396 0.00245 -0.00009 0.01565 0.01496 2.14891 A33 2.13809 0.00286 -0.00024 0.01861 0.01777 2.15585 A34 2.01111 -0.00530 0.00029 -0.03374 -0.03406 1.97705 D1 3.11266 0.00142 -0.00118 0.01563 0.01446 3.12712 D2 0.91661 -0.00100 0.00199 -0.01818 -0.01617 0.90044 D3 -1.05864 0.00279 0.00160 0.00278 0.00432 -1.05432 D4 -0.04618 0.00059 0.00023 -0.00185 -0.00155 -0.04773 D5 -2.24223 -0.00184 0.00340 -0.03565 -0.03218 -2.27441 D6 2.06571 0.00195 0.00301 -0.01470 -0.01169 2.05402 D7 -0.01038 0.00047 -0.00135 0.00966 0.00829 -0.00210 D8 3.12192 -0.00050 0.00125 -0.01213 -0.01108 3.11084 D9 -3.13356 0.00143 -0.00284 0.02848 0.02579 -3.10777 D10 -0.00126 0.00046 -0.00025 0.00670 0.00643 0.00517 D11 -0.85402 -0.00169 -0.00389 0.02097 0.01713 -0.83689 D12 2.20805 0.00055 -0.00235 0.07456 0.07238 2.28043 D13 -3.07045 -0.00231 -0.00163 -0.00343 -0.00517 -3.07562 D14 -0.00838 -0.00007 -0.00010 0.05016 0.05008 0.04170 D15 1.11359 -0.00418 -0.00385 0.00276 -0.00105 1.11254 D16 -2.10753 -0.00194 -0.00232 0.05635 0.05421 -2.05332 D17 1.05086 0.00210 0.00130 -0.00781 -0.00633 1.04453 D18 -0.88151 -0.00123 0.00211 -0.04895 -0.04670 -0.92821 D19 -3.08605 0.00051 0.00201 -0.01285 -0.01081 -3.09686 D20 1.26476 -0.00282 0.00281 -0.05399 -0.05118 1.21359 D21 -0.97601 0.00138 0.00119 -0.00138 -0.00026 -0.97627 D22 -2.90838 -0.00195 0.00199 -0.04252 -0.04063 -2.94901 D23 3.11463 -0.00112 -0.00052 -0.00764 -0.00804 3.10659 D24 -0.01823 -0.00023 -0.00294 0.01272 0.00974 -0.00849 D25 -0.91353 0.00049 0.00245 -0.00578 -0.00328 -0.91681 D26 2.23680 0.00137 0.00003 0.01458 0.01449 2.25130 D27 1.07968 -0.00121 -0.00039 -0.00174 -0.00207 1.07761 D28 -2.05318 -0.00032 -0.00281 0.01861 0.01571 -2.03747 D29 0.91060 0.00186 -0.00300 0.01273 0.00976 0.92036 D30 -2.19237 -0.00014 -0.00058 -0.03966 -0.04004 -2.23241 D31 -3.11241 0.00219 0.00067 0.01086 0.01147 -3.10094 D32 0.06780 0.00020 0.00308 -0.04153 -0.03832 0.02948 D33 -1.14405 0.00290 -0.00122 0.01451 0.01324 -1.13081 D34 2.03616 0.00090 0.00119 -0.03788 -0.03656 1.99960 D35 -0.86712 -0.00245 0.00126 -0.01078 -0.00947 -0.87659 D36 -3.01814 -0.00115 -0.00029 -0.00518 -0.00544 -3.02358 D37 1.17058 -0.00190 0.00026 -0.01188 -0.01157 1.15901 D38 -0.04462 -0.00063 0.00346 -0.01832 -0.01491 -0.05954 D39 -3.10338 -0.00289 0.00205 -0.07457 -0.07253 3.10727 D40 3.05708 0.00130 0.00087 0.03549 0.03663 3.09371 D41 -0.00168 -0.00097 -0.00053 -0.02076 -0.02099 -0.02267 D42 -3.05437 -0.00069 0.02950 -0.03804 -0.00860 -3.06297 D43 0.07183 -0.00035 0.03429 -0.06955 -0.03531 0.03651 D44 0.13143 -0.00300 0.03223 -0.09792 -0.06563 0.06581 D45 -3.02556 -0.00266 0.03703 -0.12942 -0.09233 -3.11790 D46 3.03281 0.00130 -0.05631 0.09277 0.03650 3.06931 D47 -0.11796 0.00195 -0.05851 0.16412 0.10562 -0.01234 D48 -0.19863 0.00372 -0.05472 0.15374 0.09901 -0.09962 D49 2.93379 0.00436 -0.05692 0.22508 0.16813 3.10191 D50 -0.12673 -0.00022 -0.00145 0.00853 0.00706 -0.11967 D51 1.80537 -0.00030 -0.00011 0.01815 0.01831 1.82368 Item Value Threshold Converged? Maximum Force 0.047404 0.000450 NO RMS Force 0.007639 0.000300 NO Maximum Displacement 0.313104 0.001800 NO RMS Displacement 0.048019 0.001200 NO Predicted change in Energy=-7.587353D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298404 -1.132750 2.082202 2 6 0 1.187542 -1.322654 2.102897 3 6 0 0.369483 1.190741 2.049933 4 6 0 -0.721303 0.150640 2.053641 5 1 0 0.010557 2.237146 1.991215 6 1 0 1.502729 -2.382186 2.140726 7 6 0 1.317677 0.909958 3.220535 8 6 0 1.804044 -0.491721 3.209647 9 16 0 1.775951 -0.526646 0.526239 10 8 0 1.189340 1.043580 0.861955 11 6 0 1.648955 1.843343 4.108672 12 6 0 2.676129 -1.016355 4.089954 13 1 0 2.369971 1.682782 4.898487 14 1 0 1.251810 2.847585 4.088290 15 1 0 3.177570 -0.428788 4.846514 16 1 0 2.985493 -2.051045 4.078538 17 1 0 -1.750713 0.476251 2.008774 18 1 0 -0.934464 -2.008371 2.059420 19 8 0 1.009260 -1.111396 -0.575608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498174 0.000000 3 C 2.417793 2.643706 0.000000 4 C 1.351573 2.411785 1.507195 0.000000 5 H 3.385253 3.750992 1.107809 2.212018 0.000000 6 H 2.192851 1.106066 3.749440 3.371811 4.856662 7 C 2.842565 2.500122 1.532390 2.468936 2.231864 8 C 2.470291 1.515065 2.496713 2.850676 3.485382 9 S 2.662955 1.861640 2.692436 3.004654 3.591840 10 O 2.904961 2.671892 1.450901 2.422398 2.022216 11 C 4.093399 3.776186 2.510248 3.564621 2.706114 12 C 3.590607 2.501621 3.788611 4.129284 4.700558 13 H 4.793631 4.271546 3.515439 4.471753 3.785021 14 H 4.719175 4.619179 2.771016 3.912350 2.512184 15 H 4.496595 3.505231 4.281248 4.830847 5.028906 16 H 3.951278 2.768815 4.633348 4.763188 5.621009 17 H 2.168751 3.446485 2.237727 1.080612 2.490609 18 H 1.082499 2.230472 3.454661 2.169516 4.349958 19 O 2.962160 2.692731 3.550016 3.391243 4.335749 6 7 8 9 10 6 H 0.000000 7 C 3.469647 0.000000 8 C 2.192543 1.483703 0.000000 9 S 2.474722 3.087568 2.683783 0.000000 10 O 3.670060 2.365846 2.871702 1.709511 0.000000 11 C 4.663614 1.330316 2.506955 4.297302 3.375210 12 C 2.653649 2.512362 1.345627 3.708126 4.107780 13 H 4.988118 2.126053 2.810856 4.934672 4.253946 14 H 5.586275 2.124084 3.496847 4.934407 3.696968 15 H 3.733918 2.809848 2.137724 4.543004 4.690164 16 H 2.462389 3.505042 2.140627 4.050384 4.811369 17 H 4.332778 3.327384 3.874966 3.954879 3.206395 18 H 2.467034 3.864838 3.335067 3.448550 3.906261 19 O 3.039225 4.311809 3.917121 1.464177 2.596717 11 12 13 14 15 11 C 0.000000 12 C 3.038636 0.000000 13 H 1.081411 2.834219 0.000000 14 H 1.080112 4.118097 1.806507 0.000000 15 H 2.836133 1.081231 2.261337 3.875316 0.000000 16 H 4.117462 1.080009 3.872034 5.196376 1.805103 17 H 4.223300 5.114305 5.175538 4.354625 5.758457 18 H 5.070423 4.259524 5.710008 5.698808 5.212657 19 O 5.575139 4.955295 6.294814 6.122443 5.879364 16 17 18 19 16 H 0.000000 17 H 5.753503 0.000000 18 H 4.409616 2.615755 0.000000 19 O 5.142909 4.100866 3.394996 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559867 0.017893 1.711156 2 6 0 0.328363 1.020969 0.622685 3 6 0 -0.372974 -1.460780 0.041108 4 6 0 0.204117 -1.252591 1.417793 5 1 0 -0.627993 -2.511663 -0.199413 6 1 0 0.615460 2.053278 0.897085 7 6 0 -1.520740 -0.466431 -0.164125 8 6 0 -1.098382 0.926868 0.121719 9 16 0 1.371230 0.412467 -0.794304 10 8 0 0.610392 -1.108746 -0.965956 11 6 0 -2.730687 -0.847806 -0.564528 12 6 0 -1.878783 2.015382 -0.007995 13 1 0 -3.530851 -0.153600 -0.781937 14 1 0 -2.998335 -1.879339 -0.740441 15 1 0 -2.876248 1.981095 -0.423866 16 1 0 -1.554531 3.014897 0.241502 17 1 0 0.322564 -2.108256 2.067047 18 1 0 1.016006 0.349056 2.635316 19 8 0 2.733305 0.225501 -0.290708 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6684078 0.9740303 0.8623853 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0167836317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo Product Optimisation PM6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.009613 -0.002363 0.001900 Ang= -1.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.329822642742E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000977504 0.010427922 0.000051989 2 6 -0.002437298 0.000251482 0.006569993 3 6 0.002539669 -0.001282901 -0.000185006 4 6 0.003080584 -0.009880979 -0.000979148 5 1 0.000442102 -0.000084116 -0.000446636 6 1 -0.001166492 -0.000032090 -0.000390294 7 6 -0.000905864 -0.003229317 -0.003734937 8 6 0.006235122 -0.007376200 0.005611104 9 16 -0.002842716 0.004584041 -0.006355134 10 8 -0.002297451 -0.003130860 0.001742366 11 6 0.003164806 0.002041914 0.000512339 12 6 -0.004135206 0.006648194 -0.011277026 13 1 -0.001526682 -0.000136315 0.001730234 14 1 0.000002791 0.000853674 0.000405406 15 1 -0.002347523 -0.001017331 0.001274661 16 1 -0.000575218 0.000593856 0.000359384 17 1 0.000374979 -0.000851413 0.000040304 18 1 -0.000273000 0.000556867 -0.000052623 19 8 0.003644900 0.001063574 0.005123025 ------------------------------------------------------------------- Cartesian Forces: Max 0.011277026 RMS 0.003686431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013309487 RMS 0.002077166 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -5.92D-03 DEPred=-7.59D-03 R= 7.80D-01 TightC=F SS= 1.41D+00 RLast= 3.50D-01 DXNew= 4.0363D+00 1.0494D+00 Trust test= 7.80D-01 RLast= 3.50D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00243 0.00255 0.00403 0.00408 Eigenvalues --- 0.00434 0.00443 0.00715 0.01217 0.01735 Eigenvalues --- 0.03192 0.04303 0.04875 0.05406 0.07540 Eigenvalues --- 0.07767 0.08557 0.10777 0.12165 0.13176 Eigenvalues --- 0.14143 0.14906 0.15981 0.15984 0.16000 Eigenvalues --- 0.16001 0.16060 0.18342 0.20719 0.23019 Eigenvalues --- 0.24966 0.25243 0.27041 0.27443 0.28288 Eigenvalues --- 0.28807 0.29517 0.29786 0.30679 0.31453 Eigenvalues --- 0.32288 0.37138 0.37225 0.37230 0.37230 Eigenvalues --- 0.37231 0.37365 0.47260 0.61142 0.67831 Eigenvalues --- 0.73704 RFO step: Lambda=-3.07311930D-03 EMin= 2.37382140D-03 Quartic linear search produced a step of -0.08786. Iteration 1 RMS(Cart)= 0.03574014 RMS(Int)= 0.01131703 Iteration 2 RMS(Cart)= 0.01053859 RMS(Int)= 0.00457740 Iteration 3 RMS(Cart)= 0.00027686 RMS(Int)= 0.00456954 Iteration 4 RMS(Cart)= 0.00000261 RMS(Int)= 0.00456954 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00456954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83114 -0.00181 0.00030 -0.00920 -0.00888 2.82226 R2 2.55410 -0.01046 -0.00702 0.00509 -0.00194 2.55217 R3 2.04563 -0.00029 -0.00097 0.00491 0.00394 2.04956 R4 2.09016 -0.00032 0.00105 -0.00862 -0.00757 2.08259 R5 2.86306 -0.00405 -0.00096 -0.00961 -0.01054 2.85252 R6 3.51799 0.00247 -0.00362 0.02919 0.02556 3.54355 R7 2.84819 0.00035 -0.00037 0.00128 0.00088 2.84907 R8 2.09346 -0.00020 -0.00007 -0.00022 -0.00028 2.09317 R9 2.89580 -0.00151 -0.00051 0.00054 0.00002 2.89582 R10 2.74181 -0.00349 0.00006 -0.01252 -0.01246 2.72935 R11 2.04206 -0.00062 -0.00086 0.00359 0.00273 2.04479 R12 2.80379 -0.00182 -0.00430 0.01831 0.01402 2.81782 R13 2.51393 0.00411 0.00396 -0.00418 -0.00022 2.51371 R14 2.54287 -0.01331 -0.00539 -0.01490 -0.02028 2.52258 R15 3.23051 -0.00415 -0.00191 0.00847 0.00654 3.23705 R16 2.76689 -0.00619 0.00319 -0.03219 -0.02900 2.73790 R17 2.04357 0.00027 -0.00013 0.00169 0.00156 2.04513 R18 2.04112 0.00079 -0.00017 0.00303 0.00286 2.04398 R19 2.04323 -0.00075 -0.00094 0.00365 0.00271 2.04594 R20 2.04092 -0.00074 -0.00086 0.00318 0.00231 2.04323 A1 2.01639 0.00095 -0.00044 0.00781 0.00738 2.02377 A2 2.07208 0.00010 0.00106 -0.00694 -0.00589 2.06618 A3 2.19418 -0.00105 -0.00059 -0.00122 -0.00183 2.19235 A4 1.98726 0.00005 -0.00033 0.00011 -0.00029 1.98697 A5 1.92214 0.00057 -0.00038 0.00671 0.00631 1.92846 A6 1.82099 -0.00061 0.00097 -0.00514 -0.00417 1.81682 A7 1.96539 -0.00019 -0.00158 0.01269 0.01106 1.97645 A8 1.92676 0.00029 0.00035 -0.00286 -0.00248 1.92428 A9 1.82921 -0.00015 0.00129 -0.01428 -0.01298 1.81624 A10 2.00148 0.00061 0.00004 0.00176 0.00178 2.00325 A11 1.89599 -0.00036 0.00017 0.00323 0.00334 1.89933 A12 1.91875 -0.00045 0.00034 -0.00665 -0.00630 1.91245 A13 1.99769 0.00004 -0.00044 0.00471 0.00428 2.00197 A14 1.80852 -0.00084 0.00021 -0.00745 -0.00726 1.80125 A15 1.83097 0.00100 -0.00032 0.00337 0.00306 1.83403 A16 2.01405 0.00073 0.00054 -0.00093 -0.00041 2.01364 A17 2.19576 -0.00107 -0.00136 0.00420 0.00285 2.19861 A18 2.07303 0.00034 0.00085 -0.00318 -0.00232 2.07072 A19 1.95016 -0.00097 -0.00040 0.00034 -0.00003 1.95013 A20 2.13592 0.00096 0.00077 -0.00188 -0.00109 2.13483 A21 2.19704 0.00002 -0.00042 0.00156 0.00117 2.19821 A22 1.97154 -0.00010 -0.00028 0.00104 0.00066 1.97220 A23 2.12678 0.00082 -0.00014 0.00320 0.00291 2.12968 A24 2.18459 -0.00072 0.00018 -0.00334 -0.00333 2.18126 A25 1.68904 -0.00125 -0.00059 0.00027 -0.00036 1.68868 A26 1.87661 -0.00136 0.00003 -0.00755 -0.00751 1.86910 A27 1.91233 0.00069 -0.00308 0.02358 0.02053 1.93286 A28 2.03516 0.00064 -0.00075 0.00258 0.00178 2.03695 A29 2.15251 0.00053 -0.00127 0.01443 0.00061 2.15312 A30 2.15098 0.00030 -0.00064 0.01016 -0.00303 2.14795 A31 1.97902 -0.00077 0.00197 -0.01441 -0.02538 1.95364 A32 2.14891 0.00020 -0.00131 0.01603 -0.00835 2.14056 A33 2.15585 0.00001 -0.00156 0.01613 -0.00848 2.14737 A34 1.97705 -0.00009 0.00299 -0.01246 -0.03387 1.94319 D1 3.12712 0.00029 -0.00127 0.01800 0.01672 -3.13934 D2 0.90044 0.00003 0.00142 -0.00495 -0.00353 0.89691 D3 -1.05432 0.00026 -0.00038 0.01114 0.01077 -1.04355 D4 -0.04773 0.00025 0.00014 0.00720 0.00732 -0.04041 D5 -2.27441 -0.00001 0.00283 -0.01575 -0.01293 -2.28734 D6 2.05402 0.00022 0.00103 0.00034 0.00137 2.05538 D7 -0.00210 0.00017 -0.00073 -0.00578 -0.00655 -0.00865 D8 3.11084 0.00029 0.00097 -0.00159 -0.00062 3.11022 D9 -3.10777 0.00018 -0.00227 0.00599 0.00369 -3.10407 D10 0.00517 0.00031 -0.00056 0.01018 0.00962 0.01479 D11 -0.83689 0.00079 -0.00150 0.01600 0.01450 -0.82239 D12 2.28043 0.00054 -0.00636 0.05465 0.04836 2.32880 D13 -3.07562 0.00040 0.00045 0.00025 0.00062 -3.07500 D14 0.04170 0.00015 -0.00440 0.03891 0.03448 0.07618 D15 1.11254 0.00026 0.00009 0.00584 0.00591 1.11845 D16 -2.05332 0.00001 -0.00476 0.04450 0.03977 -2.01355 D17 1.04453 -0.00091 0.00056 -0.01344 -0.01286 1.03167 D18 -0.92821 -0.00080 0.00410 -0.03706 -0.03291 -0.96112 D19 -3.09686 -0.00106 0.00095 -0.01798 -0.01705 -3.11391 D20 1.21359 -0.00095 0.00450 -0.04159 -0.03710 1.17648 D21 -0.97627 -0.00123 0.00002 -0.01289 -0.01289 -0.98917 D22 -2.94901 -0.00112 0.00357 -0.03651 -0.03295 -2.98196 D23 3.10659 -0.00011 0.00071 0.00130 0.00199 3.10858 D24 -0.00849 -0.00020 -0.00086 -0.00271 -0.00356 -0.01205 D25 -0.91681 0.00013 0.00029 0.01200 0.01228 -0.90452 D26 2.25130 0.00004 -0.00127 0.00799 0.00673 2.25803 D27 1.07761 0.00088 0.00018 0.01424 0.01439 1.09201 D28 -2.03747 0.00079 -0.00138 0.01023 0.00884 -2.02863 D29 0.92036 -0.00084 -0.00086 -0.00318 -0.00404 0.91632 D30 -2.23241 -0.00046 0.00352 -0.00171 0.00179 -2.23062 D31 -3.10094 -0.00029 -0.00101 0.00587 0.00486 -3.09608 D32 0.02948 0.00009 0.00337 0.00734 0.01069 0.04017 D33 -1.13081 -0.00067 -0.00116 0.00123 0.00007 -1.13075 D34 1.99960 -0.00029 0.00321 0.00270 0.00590 2.00550 D35 -0.87659 0.00001 0.00083 -0.01421 -0.01334 -0.88993 D36 -3.02358 0.00002 0.00048 -0.00841 -0.00797 -3.03155 D37 1.15901 -0.00008 0.00102 -0.01181 -0.01083 1.14818 D38 -0.05954 -0.00037 0.00131 -0.01007 -0.00879 -0.06832 D39 3.10727 -0.00014 0.00637 -0.05035 -0.04393 3.06335 D40 3.09371 -0.00078 -0.00322 -0.01158 -0.01486 3.07885 D41 -0.02267 -0.00054 0.00184 -0.05186 -0.05000 -0.07267 D42 -3.06297 -0.00211 0.00076 -0.24470 -0.24262 2.97760 D43 0.03651 -0.00021 0.00310 0.07247 0.07425 0.11076 D44 0.06581 -0.00168 0.00577 -0.24303 -0.23594 -0.17013 D45 -3.11790 0.00022 0.00811 0.07414 0.08093 -3.03697 D46 3.06931 0.00249 -0.00321 0.24062 0.23407 -2.97980 D47 -0.01234 -0.00031 -0.00928 -0.19078 -0.19670 -0.20904 D48 -0.09962 0.00222 -0.00870 0.28424 0.27218 0.17256 D49 3.10191 -0.00058 -0.01477 -0.14716 -0.15859 2.94332 D50 -0.11967 0.00087 -0.00062 0.01450 0.01388 -0.10579 D51 1.82368 -0.00097 -0.00161 0.01264 0.01102 1.83470 Item Value Threshold Converged? Maximum Force 0.013309 0.000450 NO RMS Force 0.002077 0.000300 NO Maximum Displacement 0.209115 0.001800 NO RMS Displacement 0.041898 0.001200 NO Predicted change in Energy=-2.053259D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.288681 -1.125445 2.103589 2 6 0 1.191344 -1.325443 2.103803 3 6 0 0.379317 1.196661 2.042977 4 6 0 -0.711862 0.156560 2.066722 5 1 0 0.021855 2.243138 1.979625 6 1 0 1.497920 -2.383621 2.132132 7 6 0 1.350863 0.920408 3.195380 8 6 0 1.837464 -0.489017 3.181519 9 16 0 1.760266 -0.527378 0.505155 10 8 0 1.167353 1.043954 0.842267 11 6 0 1.695529 1.856912 4.074922 12 6 0 2.755156 -0.989934 4.011498 13 1 0 2.259312 1.649400 4.975101 14 1 0 1.243375 2.839207 4.098775 15 1 0 3.117983 -0.448838 4.876215 16 1 0 2.958069 -2.048569 4.096245 17 1 0 -1.742328 0.485012 2.033404 18 1 0 -0.927385 -2.001935 2.091719 19 8 0 1.006077 -1.140955 -0.569015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493477 0.000000 3 C 2.417038 2.650301 0.000000 4 C 1.350548 2.412447 1.507662 0.000000 5 H 3.385137 3.757379 1.107658 2.213534 0.000000 6 H 2.185352 1.102058 3.752018 3.367482 4.858902 7 C 2.840005 2.502166 1.532400 2.472280 2.234712 8 C 2.467279 1.509487 2.502794 2.856327 3.493659 9 S 2.666620 1.875168 2.691510 3.002945 3.587742 10 O 2.901252 2.684416 1.444307 2.412096 2.010918 11 C 4.088728 3.777154 2.509411 3.566454 2.709358 12 C 3.594916 2.489453 3.781651 4.137248 4.695977 13 H 4.736836 4.270200 3.512365 4.417591 3.785711 14 H 4.695362 4.618109 2.769632 3.892144 2.517579 15 H 4.444166 3.488072 4.270269 4.788264 5.022248 16 H 3.919722 2.759358 4.625731 4.738138 5.614283 17 H 2.170619 3.448062 2.237837 1.082059 2.491233 18 H 1.084582 2.224140 3.455555 2.169373 4.351353 19 O 2.969757 2.685575 3.560867 3.403230 4.349292 6 7 8 9 10 6 H 0.000000 7 C 3.474008 0.000000 8 C 2.192265 1.491124 0.000000 9 S 2.482240 3.082370 2.677752 0.000000 10 O 3.677131 2.363489 2.875960 1.712973 0.000000 11 C 4.668576 1.330198 2.514298 4.293281 3.374896 12 C 2.656129 2.507488 1.334894 3.673991 4.086789 13 H 4.992740 2.126997 2.822715 4.996782 4.317320 14 H 5.586628 2.123550 3.503052 4.951281 3.719349 15 H 3.728000 2.796919 2.124462 4.577743 4.722936 16 H 2.470230 3.494208 2.127130 4.079789 4.833087 17 H 4.328742 3.332805 3.883531 3.953308 3.193348 18 H 2.455488 3.866338 3.334812 3.451807 3.902115 19 O 3.013689 4.305666 3.896502 1.448833 2.606061 11 12 13 14 15 11 C 0.000000 12 C 3.038316 0.000000 13 H 1.082236 2.853153 0.000000 14 H 1.081627 4.117696 1.793241 0.000000 15 H 2.825231 1.082665 2.269295 3.863911 0.000000 16 H 4.104539 1.081232 3.864664 5.179820 1.786915 17 H 4.227146 5.129882 5.101226 4.326941 5.707563 18 H 5.069859 4.274437 5.639254 5.672489 5.150780 19 O 5.570340 4.905424 6.331974 6.138914 5.881301 16 17 18 19 16 H 0.000000 17 H 5.724341 0.000000 18 H 4.372305 2.617716 0.000000 19 O 5.137965 4.119476 3.399863 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543894 0.001296 1.713823 2 6 0 0.329950 1.016695 0.639735 3 6 0 -0.386714 -1.460703 0.029009 4 6 0 0.187040 -1.265193 1.409453 5 1 0 -0.645438 -2.508032 -0.222130 6 1 0 0.634708 2.036910 0.924017 7 6 0 -1.521199 -0.452457 -0.182259 8 6 0 -1.083580 0.941563 0.115483 9 16 0 1.378541 0.399897 -0.787246 10 8 0 0.608033 -1.120083 -0.961183 11 6 0 -2.732913 -0.820387 -0.589450 12 6 0 -1.831686 2.032818 -0.061835 13 1 0 -3.584248 -0.152367 -0.604031 14 1 0 -3.028861 -1.854603 -0.702267 15 1 0 -2.887698 1.985276 -0.295806 16 1 0 -1.557912 3.004473 0.325458 17 1 0 0.296409 -2.128370 2.052738 18 1 0 1.001830 0.322411 2.643069 19 8 0 2.727692 0.236854 -0.284925 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6658649 0.9779999 0.8639509 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1733191493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo Product Optimisation PM6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.001876 0.001295 0.003531 Ang= -0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.289873786022E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003347516 0.008429205 -0.000705902 2 6 -0.000272771 0.003269906 0.001172899 3 6 0.003551809 -0.000756150 -0.000478025 4 6 0.002238033 -0.008028620 0.001131457 5 1 -0.000049370 0.000277964 0.000590729 6 1 -0.000144519 -0.001429778 -0.000100787 7 6 0.001761393 -0.005225653 -0.005680877 8 6 0.001746401 0.004580970 -0.005566003 9 16 0.002870030 0.008764196 0.005189024 10 8 0.000499951 -0.005524902 -0.002863047 11 6 -0.014571168 -0.003851472 0.013568240 12 6 -0.018094729 -0.005437716 0.017260504 13 1 0.006888410 0.001780617 -0.003822924 14 1 0.004627421 0.002690125 -0.003740952 15 1 0.007225465 0.002655494 -0.005000918 16 1 0.007417733 0.001099613 -0.006043623 17 1 0.001079158 -0.001293759 -0.000112486 18 1 -0.000216039 0.001266120 0.000083814 19 8 -0.003209692 -0.003266160 -0.004881123 ------------------------------------------------------------------- Cartesian Forces: Max 0.018094729 RMS 0.005697923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010033635 RMS 0.002547169 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 DE= 3.99D-03 DEPred=-2.05D-03 R=-1.95D+00 Trust test=-1.95D+00 RLast= 5.84D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.77754. Iteration 1 RMS(Cart)= 0.03260866 RMS(Int)= 0.00327195 Iteration 2 RMS(Cart)= 0.00322331 RMS(Int)= 0.00077812 Iteration 3 RMS(Cart)= 0.00000931 RMS(Int)= 0.00077807 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82226 0.00026 0.00690 0.00000 0.00690 2.82916 R2 2.55217 -0.01003 0.00151 0.00000 0.00151 2.55367 R3 2.04956 -0.00090 -0.00306 0.00000 -0.00306 2.04650 R4 2.08259 0.00133 0.00589 0.00000 0.00589 2.08848 R5 2.85252 -0.00098 0.00820 0.00000 0.00819 2.86071 R6 3.54355 0.00109 -0.01988 0.00000 -0.01988 3.52368 R7 2.84907 -0.00007 -0.00069 0.00000 -0.00068 2.84839 R8 2.09317 0.00024 0.00022 0.00000 0.00022 2.09339 R9 2.89582 -0.00127 -0.00002 0.00000 -0.00001 2.89580 R10 2.72935 0.00087 0.00969 0.00000 0.00969 2.73904 R11 2.04479 -0.00142 -0.00213 0.00000 -0.00213 2.04267 R12 2.81782 -0.00507 -0.01090 0.00000 -0.01091 2.80691 R13 2.51371 0.00361 0.00017 0.00000 0.00017 2.51388 R14 2.52258 0.00212 0.01577 0.00000 0.01577 2.53836 R15 3.23705 -0.00586 -0.00509 0.00000 -0.00508 3.23197 R16 2.73790 0.00667 0.02255 0.00000 0.02255 2.76044 R17 2.04513 0.00007 -0.00121 0.00000 -0.00121 2.04392 R18 2.04398 0.00043 -0.00223 0.00000 -0.00223 2.04175 R19 2.04594 -0.00025 -0.00211 0.00000 -0.00211 2.04383 R20 2.04323 -0.00016 -0.00180 0.00000 -0.00180 2.04143 A1 2.02377 0.00024 -0.00574 0.00000 -0.00574 2.01803 A2 2.06618 0.00083 0.00458 0.00000 0.00459 2.07077 A3 2.19235 -0.00107 0.00142 0.00000 0.00143 2.19378 A4 1.98697 0.00018 0.00023 0.00000 0.00024 1.98722 A5 1.92846 -0.00022 -0.00491 0.00000 -0.00490 1.92355 A6 1.81682 -0.00006 0.00324 0.00000 0.00324 1.82006 A7 1.97645 -0.00023 -0.00860 0.00000 -0.00859 1.96786 A8 1.92428 -0.00043 0.00193 0.00000 0.00192 1.92620 A9 1.81624 0.00081 0.01009 0.00000 0.01009 1.82632 A10 2.00325 0.00026 -0.00138 0.00000 -0.00138 2.00188 A11 1.89933 -0.00074 -0.00260 0.00000 -0.00259 1.89674 A12 1.91245 -0.00020 0.00490 0.00000 0.00489 1.91734 A13 2.00197 -0.00028 -0.00333 0.00000 -0.00333 1.99864 A14 1.80125 -0.00020 0.00565 0.00000 0.00565 1.80690 A15 1.83403 0.00132 -0.00238 0.00000 -0.00239 1.83165 A16 2.01364 0.00060 0.00032 0.00000 0.00032 2.01396 A17 2.19861 -0.00122 -0.00222 0.00000 -0.00222 2.19639 A18 2.07072 0.00062 0.00180 0.00000 0.00180 2.07252 A19 1.95013 -0.00002 0.00003 0.00000 0.00002 1.95015 A20 2.13483 0.00104 0.00084 0.00000 0.00085 2.13568 A21 2.19821 -0.00102 -0.00091 0.00000 -0.00090 2.19730 A22 1.97220 -0.00072 -0.00051 0.00000 -0.00050 1.97170 A23 2.12968 0.00143 -0.00226 0.00000 -0.00222 2.12746 A24 2.18126 -0.00072 0.00259 0.00000 0.00263 2.18389 A25 1.68868 -0.00074 0.00028 0.00000 0.00029 1.68897 A26 1.86910 -0.00041 0.00584 0.00000 0.00584 1.87494 A27 1.93286 0.00020 -0.01597 0.00000 -0.01597 1.91689 A28 2.03695 -0.00003 -0.00138 0.00000 -0.00137 2.03557 A29 2.15312 0.00133 -0.00048 0.00000 0.00171 2.15483 A30 2.14795 0.00111 0.00236 0.00000 0.00454 2.15249 A31 1.95364 0.00017 0.01973 0.00000 0.02192 1.97556 A32 2.14056 0.00234 0.00649 0.00000 0.01054 2.15111 A33 2.14737 0.00240 0.00660 0.00000 0.01065 2.15802 A34 1.94319 -0.00008 0.02633 0.00000 0.03039 1.97357 D1 -3.13934 0.00006 -0.01300 0.00000 -0.01300 3.13084 D2 0.89691 0.00042 0.00275 0.00000 0.00275 0.89965 D3 -1.04355 -0.00039 -0.00837 0.00000 -0.00838 -1.05192 D4 -0.04041 0.00015 -0.00569 0.00000 -0.00569 -0.04610 D5 -2.28734 0.00050 0.01006 0.00000 0.01006 -2.27729 D6 2.05538 -0.00031 -0.00106 0.00000 -0.00106 2.05432 D7 -0.00865 0.00033 0.00509 0.00000 0.00510 -0.00355 D8 3.11022 0.00011 0.00048 0.00000 0.00049 3.11071 D9 -3.10407 0.00018 -0.00287 0.00000 -0.00287 -3.10694 D10 0.01479 -0.00003 -0.00748 0.00000 -0.00748 0.00731 D11 -0.82239 0.00012 -0.01128 0.00000 -0.01128 -0.83367 D12 2.32880 0.00049 -0.03760 0.00000 -0.03762 2.29118 D13 -3.07500 0.00025 -0.00048 0.00000 -0.00047 -3.07547 D14 0.07618 0.00062 -0.02681 0.00000 -0.02681 0.04937 D15 1.11845 0.00037 -0.00459 0.00000 -0.00459 1.11386 D16 -2.01355 0.00074 -0.03092 0.00000 -0.03093 -2.04449 D17 1.03167 -0.00051 0.01000 0.00000 0.00999 1.04166 D18 -0.96112 -0.00033 0.02559 0.00000 0.02558 -0.93554 D19 -3.11391 -0.00055 0.01326 0.00000 0.01326 -3.10065 D20 1.17648 -0.00037 0.02885 0.00000 0.02885 1.20533 D21 -0.98917 -0.00058 0.01003 0.00000 0.01003 -0.97914 D22 -2.98196 -0.00039 0.02562 0.00000 0.02562 -2.95634 D23 3.10858 0.00011 -0.00155 0.00000 -0.00155 3.10703 D24 -0.01205 0.00033 0.00277 0.00000 0.00277 -0.00928 D25 -0.90452 -0.00072 -0.00955 0.00000 -0.00955 -0.91408 D26 2.25803 -0.00050 -0.00523 0.00000 -0.00523 2.25279 D27 1.09201 0.00035 -0.01119 0.00000 -0.01119 1.08082 D28 -2.02863 0.00057 -0.00687 0.00000 -0.00687 -2.03550 D29 0.91632 0.00039 0.00314 0.00000 0.00314 0.91946 D30 -2.23062 -0.00016 -0.00139 0.00000 -0.00139 -2.23201 D31 -3.09608 -0.00015 -0.00378 0.00000 -0.00378 -3.09986 D32 0.04017 -0.00069 -0.00831 0.00000 -0.00831 0.03186 D33 -1.13075 0.00028 -0.00005 0.00000 -0.00005 -1.13080 D34 2.00550 -0.00027 -0.00459 0.00000 -0.00458 2.00091 D35 -0.88993 -0.00026 0.01037 0.00000 0.01037 -0.87956 D36 -3.03155 -0.00034 0.00620 0.00000 0.00620 -3.02535 D37 1.14818 -0.00051 0.00842 0.00000 0.00842 1.15660 D38 -0.06832 -0.00034 0.00683 0.00000 0.00683 -0.06149 D39 3.06335 -0.00071 0.03416 0.00000 0.03415 3.09749 D40 3.07885 0.00023 0.01155 0.00000 0.01156 3.09041 D41 -0.07267 -0.00014 0.03888 0.00000 0.03887 -0.03380 D42 2.97760 0.00717 0.18865 0.00000 0.18862 -3.11697 D43 0.11076 -0.00524 -0.05773 0.00000 -0.05770 0.05305 D44 -0.17013 0.00655 0.18345 0.00000 0.18343 0.01330 D45 -3.03697 -0.00586 -0.06292 0.00000 -0.06290 -3.09987 D46 -2.97980 -0.00806 -0.18200 0.00000 -0.18194 3.12144 D47 -0.20904 0.00799 0.15294 0.00000 0.15289 -0.05616 D48 0.17256 -0.00764 -0.21163 0.00000 -0.21158 -0.03901 D49 2.94332 0.00840 0.12331 0.00000 0.12326 3.06658 D50 -0.10579 0.00072 -0.01080 0.00000 -0.01080 -0.11658 D51 1.83470 -0.00001 -0.00857 0.00000 -0.00857 1.82613 Item Value Threshold Converged? Maximum Force 0.010034 0.000450 NO RMS Force 0.002547 0.000300 NO Maximum Displacement 0.165459 0.001800 NO RMS Displacement 0.032651 0.001200 NO Predicted change in Energy=-3.760057D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.296616 -1.131188 2.086558 2 6 0 1.188044 -1.323314 2.102709 3 6 0 0.371311 1.192025 2.047910 4 6 0 -0.719573 0.151899 2.056090 5 1 0 0.012712 2.238446 1.988120 6 1 0 1.501368 -2.382542 2.138439 7 6 0 1.324721 0.912326 3.214533 8 6 0 1.811170 -0.491064 3.203040 9 16 0 1.772173 -0.526890 0.521121 10 8 0 1.184128 1.043596 0.857045 11 6 0 1.658959 1.846450 4.100743 12 6 0 2.693689 -1.010321 4.072422 13 1 0 2.346869 1.674730 4.917528 14 1 0 1.250442 2.846651 4.091660 15 1 0 3.165652 -0.431906 4.855006 16 1 0 2.980867 -2.051670 4.083695 17 1 0 -1.749236 0.478123 2.013760 18 1 0 -0.933266 -2.007014 2.066217 19 8 0 1.008213 -1.118222 -0.574562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497127 0.000000 3 C 2.417631 2.645182 0.000000 4 C 1.351345 2.411936 1.507301 0.000000 5 H 3.385234 3.752422 1.107775 2.212361 0.000000 6 H 2.191192 1.105174 3.750033 3.370868 4.857182 7 C 2.842008 2.500584 1.532393 2.469692 2.232499 8 C 2.469626 1.513821 2.498060 2.851939 3.487221 9 S 2.663768 1.864650 2.692242 3.004278 3.590943 10 O 2.904135 2.674689 1.449436 2.420106 2.019706 11 C 4.092376 3.776415 2.510066 3.565042 2.706837 12 C 3.591683 2.498940 3.787138 4.131187 4.699621 13 H 4.782842 4.272511 3.517178 4.462052 3.787809 14 H 4.715615 4.620436 2.772647 3.909756 2.515307 15 H 4.487828 3.504380 4.280803 4.823871 5.029001 16 H 3.946864 2.769300 4.634194 4.760269 5.621964 17 H 2.169166 3.446839 2.237753 1.080934 2.490754 18 H 1.082962 2.229066 3.454867 2.169487 4.350277 19 O 2.963834 2.691130 3.552499 3.393934 4.338846 6 7 8 9 10 6 H 0.000000 7 C 3.470639 0.000000 8 C 2.192496 1.485351 0.000000 9 S 2.476388 3.086426 2.682442 0.000000 10 O 3.671653 2.365322 2.872639 1.710283 0.000000 11 C 4.664745 1.330290 2.508588 4.296423 3.375146 12 C 2.654225 2.511298 1.343240 3.700626 4.103170 13 H 4.989956 2.127496 2.813736 4.950333 4.270576 14 H 5.587709 2.125201 3.499200 4.939810 3.703800 15 H 3.735580 2.808405 2.137081 4.553390 4.699706 16 H 2.466255 3.504788 2.139915 4.059289 4.818736 17 H 4.331901 3.328603 3.876880 3.954534 3.203494 18 H 2.464483 3.865188 3.335026 3.449273 3.905340 19 O 3.033493 4.310515 3.912588 1.460763 2.598827 11 12 13 14 15 11 C 0.000000 12 C 3.038521 0.000000 13 H 1.081595 2.836192 0.000000 14 H 1.080449 4.118199 1.804885 0.000000 15 H 2.833716 1.081550 2.261024 3.872939 0.000000 16 H 4.116197 1.080281 3.870825 5.194996 1.803525 17 H 4.224169 5.117922 5.161571 4.350363 5.749518 18 H 5.070317 4.262987 5.696007 5.694652 5.201869 19 O 5.574157 4.944384 6.305207 6.128011 5.882668 16 17 18 19 16 H 0.000000 17 H 5.749639 0.000000 18 H 4.403709 2.616192 0.000000 19 O 5.144127 4.105027 3.396028 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.556659 0.014065 1.711735 2 6 0 0.328704 1.019972 0.626572 3 6 0 -0.375611 -1.460943 0.038366 4 6 0 0.200887 -1.255583 1.415840 5 1 0 -0.631272 -2.511074 -0.204590 6 1 0 0.619576 2.049666 0.903221 7 6 0 -1.520686 -0.463722 -0.167990 8 6 0 -1.095193 0.929821 0.120563 9 16 0 1.372797 0.409979 -0.792828 10 8 0 0.610122 -1.111119 -0.965036 11 6 0 -2.731008 -0.842333 -0.569793 12 6 0 -1.868844 2.018899 -0.019670 13 1 0 -3.545311 -0.151665 -0.742232 14 1 0 -3.006721 -1.874289 -0.732332 15 1 0 -2.882152 1.982005 -0.395963 16 1 0 -1.557140 3.014597 0.260389 17 1 0 0.317588 -2.112966 2.063676 18 1 0 1.013260 0.343005 2.637003 19 8 0 2.732125 0.228616 -0.289672 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6678101 0.9748156 0.8626102 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0380571084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo Product Optimisation PM6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000460 0.000235 0.000687 Ang= -0.10 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001418 -0.001058 -0.002843 Ang= 0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.333361004955E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001503253 0.009984185 -0.000122656 2 6 -0.001900014 0.000932794 0.005383821 3 6 0.002792185 -0.001165846 -0.000227464 4 6 0.002887327 -0.009475597 -0.000511452 5 1 0.000333326 -0.000009139 -0.000215648 6 1 -0.000939452 -0.000335614 -0.000318816 7 6 -0.000269299 -0.003460566 -0.004032740 8 6 0.005638956 -0.004916922 0.003421557 9 16 -0.001599668 0.005432723 -0.003780117 10 8 -0.001671986 -0.003658941 0.000725992 11 6 -0.000583752 0.000649556 0.003656630 12 6 -0.007283697 0.004015729 -0.004792531 13 1 0.000110041 0.000322429 0.000183800 14 1 0.001025472 0.001069081 -0.000609401 15 1 -0.000473068 -0.000392923 -0.000497345 16 1 0.001021917 0.001064701 -0.001167256 17 1 0.000533591 -0.000950283 0.000007689 18 1 -0.000259788 0.000717137 -0.000021916 19 8 0.002141162 0.000177495 0.002917853 ------------------------------------------------------------------- Cartesian Forces: Max 0.009984185 RMS 0.003053323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010416135 RMS 0.001767463 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 9 ITU= 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00240 0.00385 0.00400 0.00433 Eigenvalues --- 0.00443 0.00713 0.01199 0.01370 0.02886 Eigenvalues --- 0.03315 0.04570 0.04867 0.05493 0.07585 Eigenvalues --- 0.07780 0.08548 0.10766 0.12174 0.13175 Eigenvalues --- 0.13854 0.14831 0.15954 0.15983 0.16000 Eigenvalues --- 0.16005 0.16055 0.18259 0.20693 0.21753 Eigenvalues --- 0.24918 0.25054 0.27050 0.27435 0.28232 Eigenvalues --- 0.29045 0.29518 0.29657 0.30676 0.31453 Eigenvalues --- 0.32166 0.37137 0.37209 0.37228 0.37230 Eigenvalues --- 0.37230 0.37308 0.46231 0.61070 0.66820 Eigenvalues --- 0.71088 RFO step: Lambda=-2.16522988D-03 EMin= 2.34878974D-03 Quartic linear search produced a step of 0.00148. Iteration 1 RMS(Cart)= 0.04754738 RMS(Int)= 0.00211217 Iteration 2 RMS(Cart)= 0.00239093 RMS(Int)= 0.00024053 Iteration 3 RMS(Cart)= 0.00000686 RMS(Int)= 0.00024047 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82916 -0.00135 0.00000 -0.01364 -0.01362 2.81554 R2 2.55367 -0.01037 0.00000 -0.02277 -0.02283 2.53085 R3 2.04650 -0.00043 0.00000 0.00440 0.00440 2.05091 R4 2.08848 0.00005 0.00000 -0.00934 -0.00934 2.07914 R5 2.86071 -0.00341 0.00000 -0.02004 -0.01990 2.84081 R6 3.52368 0.00214 0.00001 0.03814 0.03814 3.56181 R7 2.84839 0.00026 0.00000 0.00174 0.00167 2.85006 R8 2.09339 -0.00010 0.00000 -0.00076 -0.00076 2.09264 R9 2.89580 -0.00149 0.00000 -0.00044 -0.00050 2.89531 R10 2.73904 -0.00254 0.00000 -0.02434 -0.02437 2.71467 R11 2.04267 -0.00080 0.00000 0.00274 0.00274 2.04541 R12 2.80691 -0.00257 0.00000 0.01360 0.01371 2.82062 R13 2.51388 0.00372 0.00000 0.00914 0.00914 2.52302 R14 2.53836 -0.01042 -0.00001 -0.04378 -0.04379 2.49456 R15 3.23197 -0.00453 0.00000 0.00761 0.00756 3.23952 R16 2.76044 -0.00338 -0.00001 -0.04596 -0.04597 2.71447 R17 2.04392 0.00016 0.00000 0.00276 0.00276 2.04668 R18 2.04175 0.00061 0.00000 0.00495 0.00496 2.04671 R19 2.04383 -0.00078 0.00000 0.00213 0.00213 2.04597 R20 2.04143 -0.00077 0.00000 0.00170 0.00170 2.04314 A1 2.01803 0.00079 0.00000 0.01177 0.01178 2.02981 A2 2.07077 0.00026 0.00000 -0.00802 -0.00806 2.06271 A3 2.19378 -0.00105 0.00000 -0.00418 -0.00422 2.18956 A4 1.98722 0.00008 0.00000 -0.00113 -0.00132 1.98589 A5 1.92355 0.00039 0.00000 0.01076 0.01080 1.93435 A6 1.82006 -0.00048 0.00000 -0.00522 -0.00524 1.81482 A7 1.96786 -0.00020 0.00000 0.01388 0.01372 1.98159 A8 1.92620 0.00013 0.00000 -0.00242 -0.00235 1.92385 A9 1.82632 0.00006 0.00000 -0.01916 -0.01912 1.80720 A10 2.00188 0.00053 0.00000 0.00521 0.00511 2.00699 A11 1.89674 -0.00045 0.00000 0.00499 0.00481 1.90155 A12 1.91734 -0.00039 0.00000 -0.01044 -0.01036 1.90698 A13 1.99864 -0.00003 0.00000 0.00650 0.00653 2.00517 A14 1.80690 -0.00070 0.00000 -0.01299 -0.01302 1.79388 A15 1.83165 0.00107 0.00000 0.00475 0.00478 1.83643 A16 2.01396 0.00070 0.00000 0.00120 0.00113 2.01509 A17 2.19639 -0.00110 0.00000 0.00112 0.00114 2.19754 A18 2.07252 0.00040 0.00000 -0.00213 -0.00210 2.07041 A19 1.95015 -0.00076 0.00000 -0.00048 -0.00036 1.94979 A20 2.13568 0.00096 0.00000 -0.00051 -0.00057 2.13512 A21 2.19730 -0.00019 0.00000 0.00097 0.00091 2.19822 A22 1.97170 -0.00022 0.00000 -0.00010 -0.00046 1.97123 A23 2.12746 0.00094 0.00000 0.00460 0.00374 2.13120 A24 2.18389 -0.00072 0.00000 -0.00345 -0.00430 2.17959 A25 1.68897 -0.00114 0.00000 -0.00422 -0.00436 1.68461 A26 1.87494 -0.00115 0.00000 -0.01096 -0.01090 1.86404 A27 1.91689 0.00058 0.00001 0.02916 0.02922 1.94611 A28 2.03557 0.00049 0.00000 0.00389 0.00373 2.03930 A29 2.15483 0.00026 0.00000 0.01294 0.01194 2.16677 A30 2.15249 0.00021 0.00000 0.00962 0.00862 2.16111 A31 1.97556 -0.00045 -0.00001 -0.02062 -0.02163 1.95393 A32 2.15111 -0.00002 0.00000 0.01080 0.01024 2.16134 A33 2.15802 -0.00006 0.00000 0.01058 0.01002 2.16803 A34 1.97357 0.00011 -0.00001 -0.01954 -0.02012 1.95345 D1 3.13084 0.00023 0.00001 0.02276 0.02278 -3.12956 D2 0.89965 0.00011 0.00000 -0.00432 -0.00429 0.89536 D3 -1.05192 0.00012 0.00000 0.01571 0.01575 -1.03618 D4 -0.04610 0.00022 0.00000 0.01046 0.01045 -0.03565 D5 -2.27729 0.00010 0.00000 -0.01661 -0.01662 -2.29391 D6 2.05432 0.00011 0.00000 0.00342 0.00341 2.05773 D7 -0.00355 0.00020 0.00000 -0.01055 -0.01062 -0.01417 D8 3.11071 0.00025 0.00000 -0.00194 -0.00199 3.10872 D9 -3.10694 0.00018 0.00000 0.00280 0.00277 -3.10417 D10 0.00731 0.00023 0.00000 0.01140 0.01141 0.01872 D11 -0.83367 0.00064 0.00000 0.02249 0.02253 -0.81114 D12 2.29118 0.00053 0.00002 0.08846 0.08867 2.37985 D13 -3.07547 0.00037 0.00000 0.00396 0.00377 -3.07170 D14 0.04937 0.00025 0.00001 0.06994 0.06992 0.11929 D15 1.11386 0.00028 0.00000 0.01152 0.01145 1.12531 D16 -2.04449 0.00017 0.00001 0.07749 0.07760 -1.96689 D17 1.04166 -0.00082 0.00000 -0.02123 -0.02112 1.02054 D18 -0.93554 -0.00069 -0.00001 -0.04819 -0.04807 -0.98361 D19 -3.10065 -0.00094 -0.00001 -0.02704 -0.02709 -3.12774 D20 1.20533 -0.00082 -0.00001 -0.05400 -0.05404 1.15129 D21 -0.97914 -0.00108 0.00000 -0.02319 -0.02329 -1.00243 D22 -2.95634 -0.00095 -0.00001 -0.05015 -0.05024 -3.00658 D23 3.10703 -0.00006 0.00000 0.00274 0.00274 3.10977 D24 -0.00928 -0.00008 0.00000 -0.00526 -0.00528 -0.01456 D25 -0.91408 -0.00006 0.00000 0.02031 0.02033 -0.89374 D26 2.25279 -0.00008 0.00000 0.01230 0.01232 2.26511 D27 1.08082 0.00076 0.00000 0.02312 0.02309 1.10391 D28 -2.03550 0.00074 0.00000 0.01512 0.01508 -2.02042 D29 0.91946 -0.00057 0.00000 -0.00838 -0.00836 0.91110 D30 -2.23201 -0.00039 0.00000 -0.00934 -0.00931 -2.24132 D31 -3.09986 -0.00026 0.00000 0.00844 0.00844 -3.09142 D32 0.03186 -0.00009 0.00000 0.00748 0.00749 0.03934 D33 -1.13080 -0.00046 0.00000 -0.00113 -0.00114 -1.13194 D34 2.00091 -0.00029 0.00000 -0.00209 -0.00209 1.99882 D35 -0.87956 -0.00005 0.00000 -0.02069 -0.02062 -0.90018 D36 -3.02535 -0.00006 0.00000 -0.01381 -0.01393 -3.03928 D37 1.15660 -0.00018 0.00000 -0.01733 -0.01744 1.13916 D38 -0.06149 -0.00036 0.00000 -0.01297 -0.01304 -0.07452 D39 3.09749 -0.00027 -0.00001 -0.08155 -0.08143 3.01607 D40 3.09041 -0.00055 0.00000 -0.01196 -0.01204 3.07837 D41 -0.03380 -0.00046 -0.00002 -0.08053 -0.08043 -0.11422 D42 -3.11697 -0.00004 -0.00008 -0.04613 -0.04624 3.11998 D43 0.05305 -0.00134 0.00002 -0.13558 -0.13554 -0.08249 D44 0.01330 0.00016 -0.00008 -0.04725 -0.04734 -0.03404 D45 -3.09987 -0.00114 0.00003 -0.13669 -0.13664 3.04668 D46 3.12144 0.00018 0.00008 -0.00249 -0.00240 3.11904 D47 -0.05616 0.00152 -0.00006 0.06456 0.06450 0.00834 D48 -0.03901 0.00006 0.00009 0.07182 0.07191 0.03290 D49 3.06658 0.00140 -0.00005 0.13888 0.13881 -3.07780 D50 -0.11658 0.00085 0.00000 0.02309 0.02309 -0.09349 D51 1.82613 -0.00076 0.00000 0.01706 0.01702 1.84315 Item Value Threshold Converged? Maximum Force 0.010416 0.000450 NO RMS Force 0.001767 0.000300 NO Maximum Displacement 0.193052 0.001800 NO RMS Displacement 0.047666 0.001200 NO Predicted change in Energy=-1.230280D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.317710 -1.121050 2.089941 2 6 0 1.155887 -1.336152 2.135846 3 6 0 0.364415 1.189413 2.057107 4 6 0 -0.730273 0.152115 2.040152 5 1 0 0.016402 2.238123 1.983793 6 1 0 1.448879 -2.396285 2.163831 7 6 0 1.303635 0.902454 3.233093 8 6 0 1.782884 -0.511098 3.224901 9 16 0 1.783589 -0.528094 0.552932 10 8 0 1.176173 1.040990 0.881237 11 6 0 1.636482 1.837759 4.125827 12 6 0 2.703039 -1.000963 4.034792 13 1 0 2.281575 1.662621 4.977998 14 1 0 1.335873 2.875663 4.052115 15 1 0 3.187203 -0.426794 4.814606 16 1 0 3.083026 -2.011828 3.982668 17 1 0 -1.758323 0.484169 1.973744 18 1 0 -0.962207 -1.993499 2.053668 19 8 0 1.081078 -1.147429 -0.536218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489921 0.000000 3 C 2.409277 2.647850 0.000000 4 C 1.339267 2.404516 1.508184 0.000000 5 H 3.377416 3.754595 1.107375 2.216332 0.000000 6 H 2.180028 1.100231 3.747624 3.355345 4.854085 7 C 2.833748 2.497427 1.532130 2.474450 2.236455 8 C 2.464279 1.503290 2.503505 2.856474 3.495572 9 S 2.670104 1.884830 2.688202 2.999002 3.580820 10 O 2.892589 2.687984 1.436541 2.401608 1.998455 11 C 4.088796 3.776866 2.513585 3.576726 2.715375 12 C 3.594689 2.472252 3.765388 4.134708 4.681484 13 H 4.779747 4.282248 3.525766 4.470324 3.798351 14 H 4.749545 4.630753 2.786974 3.966695 2.534841 15 H 4.493352 3.482662 4.264277 4.835220 5.016898 16 H 3.992607 2.753390 4.620235 4.795547 5.609079 17 H 2.159998 3.439834 2.238378 1.082384 2.495216 18 H 1.085292 2.219274 3.448314 2.158155 4.343867 19 O 2.975569 2.679764 3.563674 3.406976 4.352694 6 7 8 9 10 6 H 0.000000 7 C 3.470749 0.000000 8 C 2.188917 1.492607 0.000000 9 S 2.489411 3.075726 2.672023 0.000000 10 O 3.678896 2.359378 2.875732 1.714282 0.000000 11 C 4.670306 1.335124 2.519967 4.287713 3.372549 12 C 2.649591 2.494804 1.320067 3.632127 4.055342 13 H 5.008756 2.139839 2.836741 4.962705 4.288565 14 H 5.601056 2.136677 3.514862 4.902071 3.666878 15 H 3.731926 2.795695 2.122824 4.488013 4.655107 16 H 2.475159 3.495874 2.125269 3.956399 4.751280 17 H 4.315007 3.337141 3.885369 3.948231 3.180391 18 H 2.446979 3.861558 3.332390 3.455289 3.892992 19 O 2.997529 4.296424 3.878590 1.436435 2.609100 11 12 13 14 15 11 C 0.000000 12 C 3.033839 0.000000 13 H 1.083057 2.856913 0.000000 14 H 1.083071 4.110678 1.795294 0.000000 15 H 2.829727 1.082680 2.283094 3.861999 0.000000 16 H 4.114889 1.081182 3.890320 5.190851 1.793128 17 H 4.241270 5.133934 5.170596 4.428647 5.775688 18 H 5.072038 4.282990 5.695704 5.743144 5.224457 19 O 5.563676 4.852457 6.304297 6.107617 5.795377 16 17 18 19 16 H 0.000000 17 H 5.805552 0.000000 18 H 4.481661 2.603656 0.000000 19 O 5.017500 4.126041 3.405636 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.564458 -0.074928 1.715761 2 6 0 0.340009 0.984994 0.692994 3 6 0 -0.400081 -1.460073 -0.003441 4 6 0 0.202975 -1.317709 1.371577 5 1 0 -0.667021 -2.495229 -0.292358 6 1 0 0.662299 1.986766 1.014073 7 6 0 -1.528394 -0.435530 -0.160422 8 6 0 -1.073182 0.944106 0.182015 9 16 0 1.360654 0.414705 -0.785396 10 8 0 0.578856 -1.097125 -0.990154 11 6 0 -2.752155 -0.778112 -0.569817 12 6 0 -1.788879 2.039815 0.009462 13 1 0 -3.575805 -0.082371 -0.672576 14 1 0 -3.023146 -1.776545 -0.890342 15 1 0 -2.800826 2.044511 -0.375423 16 1 0 -1.427988 3.039383 0.208402 17 1 0 0.322098 -2.204962 1.979973 18 1 0 1.042197 0.206071 2.648854 19 8 0 2.709798 0.251089 -0.320226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6601721 0.9846828 0.8702742 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.5707310704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo Product Optimisation PM6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999840 -0.016004 -0.003048 0.007403 Ang= -2.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.326774057798E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001843392 -0.005016036 -0.001249808 2 6 0.000076486 0.002120716 -0.002330494 3 6 0.001242316 0.000206375 0.002381800 4 6 -0.003134317 0.005133952 0.001809257 5 1 -0.000842527 0.000651786 0.001664332 6 1 0.000195129 -0.002245122 -0.000076535 7 6 -0.001870483 -0.000551728 0.004060774 8 6 -0.012315240 0.012850975 -0.011500515 9 16 0.006898650 0.012000827 0.015499368 10 8 0.004340489 -0.006281400 -0.007271953 11 6 0.003006032 -0.001085605 -0.003210693 12 6 0.017527652 -0.006573532 0.013254857 13 1 -0.000706685 -0.001188124 -0.000937822 14 1 -0.002636156 -0.001728580 0.000506029 15 1 -0.000641756 0.000023022 0.000371775 16 1 -0.001364040 -0.000691648 0.000881015 17 1 0.000797134 -0.000672906 -0.000081784 18 1 -0.000356261 0.000656242 0.000237610 19 8 -0.008373034 -0.007609214 -0.014007214 ------------------------------------------------------------------- Cartesian Forces: Max 0.017527652 RMS 0.005919574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022407810 RMS 0.003131953 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 10 9 DE= 6.59D-04 DEPred=-1.23D-03 R=-5.35D-01 Trust test=-5.35D-01 RLast= 3.58D-01 DXMaxT set to 6.00D-01 ITU= -1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.61359. Iteration 1 RMS(Cart)= 0.02923607 RMS(Int)= 0.00079329 Iteration 2 RMS(Cart)= 0.00089797 RMS(Int)= 0.00005662 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00005661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81554 0.00266 0.00836 0.00000 0.00835 2.82389 R2 2.53085 0.00294 0.01401 0.00000 0.01402 2.54486 R3 2.05091 -0.00032 -0.00270 0.00000 -0.00270 2.04820 R4 2.07914 0.00221 0.00573 0.00000 0.00573 2.08487 R5 2.84081 0.00404 0.01221 0.00000 0.01218 2.85298 R6 3.56181 0.00031 -0.02340 0.00000 -0.02340 3.53842 R7 2.85006 0.00010 -0.00102 0.00000 -0.00101 2.84905 R8 2.09264 0.00077 0.00046 0.00000 0.00046 2.09310 R9 2.89531 -0.00053 0.00031 0.00000 0.00032 2.89563 R10 2.71467 0.00629 0.01495 0.00000 0.01496 2.72963 R11 2.04541 -0.00096 -0.00168 0.00000 -0.00168 2.04373 R12 2.82062 -0.00370 -0.00841 0.00000 -0.00844 2.81218 R13 2.52302 -0.00532 -0.00561 0.00000 -0.00561 2.51741 R14 2.49456 0.02241 0.02687 0.00000 0.02687 2.52143 R15 3.23952 -0.00481 -0.00464 0.00000 -0.00462 3.23490 R16 2.71447 0.01800 0.02821 0.00000 0.02821 2.74268 R17 2.04668 -0.00097 -0.00170 0.00000 -0.00170 2.04499 R18 2.04671 -0.00096 -0.00304 0.00000 -0.00304 2.04367 R19 2.04597 -0.00001 -0.00131 0.00000 -0.00131 2.04466 R20 2.04314 0.00012 -0.00105 0.00000 -0.00105 2.04209 A1 2.02981 -0.00128 -0.00723 0.00000 -0.00723 2.02258 A2 2.06271 0.00133 0.00495 0.00000 0.00496 2.06766 A3 2.18956 -0.00003 0.00259 0.00000 0.00260 2.19216 A4 1.98589 -0.00061 0.00081 0.00000 0.00086 1.98675 A5 1.93435 0.00013 -0.00663 0.00000 -0.00663 1.92772 A6 1.81482 0.00048 0.00322 0.00000 0.00322 1.81804 A7 1.98159 0.00026 -0.00842 0.00000 -0.00838 1.97320 A8 1.92385 -0.00015 0.00144 0.00000 0.00142 1.92528 A9 1.80720 -0.00005 0.01173 0.00000 0.01172 1.81892 A10 2.00699 -0.00108 -0.00314 0.00000 -0.00311 2.00388 A11 1.90155 0.00032 -0.00295 0.00000 -0.00291 1.89864 A12 1.90698 0.00022 0.00636 0.00000 0.00634 1.91332 A13 2.00517 -0.00048 -0.00401 0.00000 -0.00401 2.00116 A14 1.79388 0.00127 0.00799 0.00000 0.00799 1.80188 A15 1.83643 -0.00008 -0.00293 0.00000 -0.00294 1.83349 A16 2.01509 -0.00067 -0.00069 0.00000 -0.00067 2.01442 A17 2.19754 -0.00007 -0.00070 0.00000 -0.00071 2.19683 A18 2.07041 0.00074 0.00129 0.00000 0.00129 2.07170 A19 1.94979 0.00163 0.00022 0.00000 0.00019 1.94998 A20 2.13512 0.00006 0.00035 0.00000 0.00036 2.13548 A21 2.19822 -0.00169 -0.00056 0.00000 -0.00055 2.19767 A22 1.97123 -0.00109 0.00029 0.00000 0.00037 1.97161 A23 2.13120 0.00212 -0.00229 0.00000 -0.00209 2.12911 A24 2.17959 -0.00101 0.00264 0.00000 0.00284 2.18243 A25 1.68461 0.00110 0.00267 0.00000 0.00271 1.68732 A26 1.86404 0.00035 0.00669 0.00000 0.00667 1.87071 A27 1.94611 -0.00001 -0.01793 0.00000 -0.01794 1.92817 A28 2.03930 -0.00055 -0.00229 0.00000 -0.00225 2.03705 A29 2.16677 -0.00095 -0.00733 0.00000 -0.00709 2.15968 A30 2.16111 -0.00070 -0.00529 0.00000 -0.00505 2.15606 A31 1.95393 0.00176 0.01327 0.00000 0.01350 1.96744 A32 2.16134 -0.00017 -0.00628 0.00000 -0.00615 2.15519 A33 2.16803 -0.00017 -0.00615 0.00000 -0.00601 2.16202 A34 1.95345 0.00038 0.01234 0.00000 0.01248 1.96593 D1 -3.12956 -0.00027 -0.01398 0.00000 -0.01398 3.13964 D2 0.89536 -0.00023 0.00263 0.00000 0.00263 0.89799 D3 -1.03618 -0.00046 -0.00966 0.00000 -0.00967 -1.04585 D4 -0.03565 0.00007 -0.00641 0.00000 -0.00641 -0.04206 D5 -2.29391 0.00012 0.01020 0.00000 0.01020 -2.28371 D6 2.05773 -0.00012 -0.00209 0.00000 -0.00209 2.05564 D7 -0.01417 0.00034 0.00652 0.00000 0.00654 -0.00763 D8 3.10872 0.00014 0.00122 0.00000 0.00123 3.10995 D9 -3.10417 -0.00007 -0.00170 0.00000 -0.00170 -3.10586 D10 0.01872 -0.00027 -0.00700 0.00000 -0.00700 0.01172 D11 -0.81114 -0.00025 -0.01382 0.00000 -0.01383 -0.82497 D12 2.37985 -0.00081 -0.05441 0.00000 -0.05445 2.32539 D13 -3.07170 0.00025 -0.00232 0.00000 -0.00227 -3.07396 D14 0.11929 -0.00031 -0.04290 0.00000 -0.04289 0.07640 D15 1.12531 0.00033 -0.00703 0.00000 -0.00701 1.11830 D16 -1.96689 -0.00024 -0.04761 0.00000 -0.04764 -2.01452 D17 1.02054 0.00066 0.01296 0.00000 0.01293 1.03348 D18 -0.98361 0.00016 0.02949 0.00000 0.02946 -0.95414 D19 -3.12774 0.00015 0.01662 0.00000 0.01663 -3.11111 D20 1.15129 -0.00035 0.03316 0.00000 0.03316 1.18446 D21 -1.00243 0.00036 0.01429 0.00000 0.01431 -0.98811 D22 -3.00658 -0.00015 0.03083 0.00000 0.03084 -2.97573 D23 3.10977 0.00065 -0.00168 0.00000 -0.00168 3.10809 D24 -0.01456 0.00084 0.00324 0.00000 0.00324 -0.01132 D25 -0.89374 -0.00065 -0.01248 0.00000 -0.01248 -0.90622 D26 2.26511 -0.00046 -0.00756 0.00000 -0.00756 2.25755 D27 1.10391 -0.00045 -0.01417 0.00000 -0.01416 1.08975 D28 -2.02042 -0.00026 -0.00925 0.00000 -0.00924 -2.02966 D29 0.91110 0.00164 0.00513 0.00000 0.00513 0.91623 D30 -2.24132 0.00131 0.00571 0.00000 0.00570 -2.23561 D31 -3.09142 0.00002 -0.00518 0.00000 -0.00517 -3.09659 D32 0.03934 -0.00031 -0.00460 0.00000 -0.00460 0.03475 D33 -1.13194 0.00127 0.00070 0.00000 0.00071 -1.13124 D34 1.99882 0.00094 0.00128 0.00000 0.00128 2.00011 D35 -0.90018 -0.00106 0.01265 0.00000 0.01263 -0.88755 D36 -3.03928 -0.00062 0.00855 0.00000 0.00857 -3.03070 D37 1.13916 -0.00062 0.01070 0.00000 0.01073 1.14989 D38 -0.07452 -0.00048 0.00800 0.00000 0.00801 -0.06651 D39 3.01607 0.00021 0.04996 0.00000 0.04993 3.06600 D40 3.07837 -0.00015 0.00739 0.00000 0.00740 3.08577 D41 -0.11422 0.00054 0.04935 0.00000 0.04932 -0.06490 D42 3.11998 -0.00007 0.02837 0.00000 0.02838 -3.13483 D43 -0.08249 0.00252 0.08317 0.00000 0.08317 0.00068 D44 -0.03404 -0.00042 0.02905 0.00000 0.02905 -0.00500 D45 3.04668 0.00216 0.08384 0.00000 0.08384 3.13052 D46 3.11904 0.00090 0.00147 0.00000 0.00147 3.12051 D47 0.00834 -0.00114 -0.03958 0.00000 -0.03958 -0.03123 D48 0.03290 0.00026 -0.04412 0.00000 -0.04412 -0.01122 D49 -3.07780 -0.00179 -0.08517 0.00000 -0.08517 3.12022 D50 -0.09349 0.00015 -0.01417 0.00000 -0.01417 -0.10766 D51 1.84315 0.00105 -0.01044 0.00000 -0.01043 1.83272 Item Value Threshold Converged? Maximum Force 0.022408 0.000450 NO RMS Force 0.003132 0.000300 NO Maximum Displacement 0.118584 0.001800 NO RMS Displacement 0.029244 0.001200 NO Predicted change in Energy=-4.375566D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.304934 -1.127199 2.087766 2 6 0 1.175550 -1.328325 2.115462 3 6 0 0.368628 1.191090 2.051524 4 6 0 -0.723858 0.152108 2.049879 5 1 0 0.014146 2.238441 1.986553 6 1 0 1.480942 -2.387975 2.148176 7 6 0 1.316562 0.908460 3.221774 8 6 0 1.800151 -0.498877 3.211447 9 16 0 1.776512 -0.527289 0.533296 10 8 0 1.181055 1.042686 0.866453 11 6 0 1.650326 1.842962 4.110567 12 6 0 2.697720 -1.006813 4.058021 13 1 0 2.321828 1.669829 4.941337 14 1 0 1.282439 2.859324 4.075521 15 1 0 3.174299 -0.430032 4.839617 16 1 0 3.021616 -2.037682 4.045420 17 1 0 -1.752947 0.480650 1.998248 18 1 0 -0.944721 -2.001685 2.061215 19 8 0 1.036314 -1.129560 -0.560244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494339 0.000000 3 C 2.414428 2.646255 0.000000 4 C 1.346684 2.409094 1.507652 0.000000 5 H 3.382246 3.753305 1.107621 2.213921 0.000000 6 H 2.186906 1.103264 3.749172 3.364941 4.856062 7 C 2.838860 2.499404 1.532300 2.471582 2.234034 8 C 2.467555 1.509733 2.500134 2.853707 3.490429 9 S 2.666212 1.872449 2.690721 3.002242 3.587082 10 O 2.899684 2.679878 1.444456 2.412948 2.011500 11 C 4.091041 3.776628 2.511442 3.569618 2.710152 12 C 3.593373 2.488757 3.779085 4.133150 4.692998 13 H 4.781852 4.276500 3.520682 4.465447 3.792027 14 H 4.728984 4.624896 2.777520 3.931600 2.521478 15 H 4.490410 3.496134 4.274727 4.828784 5.024669 16 H 3.965768 2.763311 4.630220 4.775556 5.618634 17 H 2.165625 3.444157 2.238000 1.081494 2.492506 18 H 1.083863 2.225287 3.452360 2.165117 4.347835 19 O 2.968318 2.686688 3.557043 3.399061 4.344472 6 7 8 9 10 6 H 0.000000 7 C 3.470752 0.000000 8 C 2.191148 1.488141 0.000000 9 S 2.481401 3.082344 2.678406 0.000000 10 O 3.674531 2.363030 2.873794 1.711836 0.000000 11 C 4.666957 1.332158 2.512981 4.293120 3.374156 12 C 2.652483 2.505031 1.334285 3.674542 4.084951 13 H 4.997460 2.132403 2.822756 4.955353 4.277774 14 H 5.593586 2.129769 3.506018 4.925506 3.688979 15 H 3.734281 2.803599 2.131657 4.528540 4.682729 16 H 2.468990 3.502193 2.134340 4.020770 4.793971 17 H 4.325451 3.331954 3.880184 3.952101 3.194559 18 H 2.457768 3.863837 3.334034 3.451593 3.900586 19 O 3.019411 4.305313 3.899597 1.451363 2.602896 11 12 13 14 15 11 C 0.000000 12 C 3.036612 0.000000 13 H 1.082160 2.843581 0.000000 14 H 1.081462 4.117079 1.801351 0.000000 15 H 2.832051 1.081987 2.268583 3.870767 0.000000 16 H 4.116319 1.080629 3.877887 5.196759 1.799611 17 H 4.230845 5.124808 5.165241 4.380265 5.760249 18 H 5.071037 4.271345 5.696091 5.713762 5.211136 19 O 5.570401 4.909553 6.305277 6.120628 5.849686 16 17 18 19 16 H 0.000000 17 H 5.773158 0.000000 18 H 4.435109 2.611356 0.000000 19 O 5.096886 4.113226 3.399581 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559982 -0.020176 1.713777 2 6 0 0.332990 1.006957 0.652399 3 6 0 -0.384871 -1.460906 0.022324 4 6 0 0.202118 -1.279738 1.399145 5 1 0 -0.644771 -2.505554 -0.238415 6 1 0 0.635943 2.026261 0.946389 7 6 0 -1.523705 -0.452995 -0.165064 8 6 0 -1.086878 0.935546 0.144294 9 16 0 1.368051 0.411880 -0.790029 10 8 0 0.598122 -1.105842 -0.974725 11 6 0 -2.739264 -0.817912 -0.569906 12 6 0 -1.838585 2.027250 -0.008795 13 1 0 -3.557578 -0.124899 -0.715387 14 1 0 -3.012538 -1.840016 -0.793924 15 1 0 -2.851539 2.006092 -0.388496 16 1 0 -1.508373 3.025664 0.239977 17 1 0 0.320003 -2.148817 2.031945 18 1 0 1.024871 0.290403 2.642312 19 8 0 2.723685 0.237420 -0.301898 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647393 0.9785571 0.8654763 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2363554253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo Product Optimisation PM6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.006139 -0.001185 0.002789 Ang= -0.78 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.009865 0.001863 -0.004615 Ang= 1.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337558823422E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001638269 0.004297171 -0.000584784 2 6 -0.001105985 0.001460209 0.002352199 3 6 0.002219328 -0.000642229 0.000738999 4 6 0.000608568 -0.003947905 0.000439829 5 1 -0.000112870 0.000230230 0.000505713 6 1 -0.000499941 -0.001059932 -0.000225115 7 6 -0.000853835 -0.002338006 -0.000880446 8 6 -0.000681735 0.001885005 -0.002234863 9 16 0.001741075 0.007712750 0.003501505 10 8 0.000582769 -0.004666806 -0.002321344 11 6 0.000697352 0.000053203 0.000908817 12 6 0.001701866 -0.000104634 0.002111854 13 1 -0.000213931 -0.000266587 -0.000266185 14 1 -0.000307939 -0.000121126 -0.000145698 15 1 -0.000555541 -0.000228691 -0.000176792 16 1 0.000050388 0.000473088 -0.000389608 17 1 0.000636145 -0.000844576 -0.000026653 18 1 -0.000292586 0.000697627 0.000078172 19 8 -0.001974856 -0.002588791 -0.003385598 ------------------------------------------------------------------- Cartesian Forces: Max 0.007712750 RMS 0.001900878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005345425 RMS 0.000985626 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 8 7 10 9 11 ITU= 0 -1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00247 0.00397 0.00430 0.00438 Eigenvalues --- 0.00448 0.00712 0.01210 0.01438 0.02962 Eigenvalues --- 0.04439 0.04588 0.04872 0.05561 0.07594 Eigenvalues --- 0.07825 0.08554 0.10778 0.12259 0.13170 Eigenvalues --- 0.14562 0.14860 0.15937 0.15986 0.16001 Eigenvalues --- 0.16002 0.16053 0.18240 0.20736 0.24795 Eigenvalues --- 0.24949 0.25619 0.27278 0.27680 0.28205 Eigenvalues --- 0.29382 0.29519 0.30652 0.31418 0.31748 Eigenvalues --- 0.33937 0.37134 0.37210 0.37230 0.37230 Eigenvalues --- 0.37246 0.37680 0.50576 0.63306 0.68709 Eigenvalues --- 0.73053 RFO step: Lambda=-5.13433741D-04 EMin= 2.37051603D-03 Quartic linear search produced a step of -0.00004. Iteration 1 RMS(Cart)= 0.03047078 RMS(Int)= 0.00071983 Iteration 2 RMS(Cart)= 0.00072332 RMS(Int)= 0.00014039 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00014039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82389 0.00018 0.00000 0.00231 0.00229 2.82618 R2 2.54486 -0.00535 0.00000 -0.01534 -0.01537 2.52949 R3 2.04820 -0.00039 0.00000 -0.00076 -0.00076 2.04745 R4 2.08487 0.00087 0.00000 0.00353 0.00353 2.08840 R5 2.85298 -0.00058 0.00000 -0.00460 -0.00460 2.84838 R6 3.53842 0.00136 0.00000 0.00115 0.00117 3.53958 R7 2.84905 0.00018 0.00000 0.00012 0.00012 2.84917 R8 2.09310 0.00022 0.00000 0.00070 0.00070 2.09380 R9 2.89563 -0.00114 0.00000 -0.00422 -0.00422 2.89140 R10 2.72963 0.00080 0.00000 -0.00087 -0.00087 2.72876 R11 2.04373 -0.00086 0.00000 -0.00244 -0.00244 2.04128 R12 2.81218 -0.00304 0.00000 -0.00576 -0.00576 2.80642 R13 2.51741 0.00014 0.00000 0.00059 0.00059 2.51800 R14 2.52143 0.00173 0.00000 0.00601 0.00601 2.52745 R15 3.23490 -0.00465 0.00000 -0.01062 -0.01058 3.22432 R16 2.74268 0.00463 0.00000 0.00667 0.00667 2.74935 R17 2.04499 -0.00029 0.00000 -0.00102 -0.00102 2.04397 R18 2.04367 0.00000 0.00000 0.00035 0.00035 2.04402 R19 2.04466 -0.00049 0.00000 -0.00151 -0.00151 2.04315 R20 2.04209 -0.00043 0.00000 -0.00131 -0.00131 2.04078 A1 2.02258 0.00001 0.00000 0.00223 0.00220 2.02478 A2 2.06766 0.00067 0.00000 0.00377 0.00378 2.07145 A3 2.19216 -0.00067 0.00000 -0.00585 -0.00584 2.18631 A4 1.98675 -0.00019 0.00000 -0.00466 -0.00469 1.98206 A5 1.92772 0.00029 0.00000 0.00534 0.00536 1.93307 A6 1.81804 -0.00011 0.00000 0.00127 0.00128 1.81933 A7 1.97320 -0.00002 0.00000 0.00310 0.00311 1.97632 A8 1.92528 0.00002 0.00000 0.00028 0.00032 1.92559 A9 1.81892 0.00003 0.00000 -0.00565 -0.00570 1.81322 A10 2.00388 -0.00009 0.00000 -0.00031 -0.00035 2.00353 A11 1.89864 -0.00017 0.00000 -0.00401 -0.00400 1.89464 A12 1.91332 -0.00015 0.00000 -0.00559 -0.00559 1.90773 A13 2.00116 -0.00019 0.00000 -0.00306 -0.00307 1.99809 A14 1.80188 0.00005 0.00000 0.00142 0.00145 1.80333 A15 1.83349 0.00063 0.00000 0.01299 0.01295 1.84644 A16 2.01442 0.00017 0.00000 -0.00220 -0.00221 2.01220 A17 2.19683 -0.00071 0.00000 -0.00389 -0.00388 2.19295 A18 2.07170 0.00053 0.00000 0.00602 0.00602 2.07772 A19 1.94998 0.00016 0.00000 0.00220 0.00209 1.95208 A20 2.13548 0.00062 0.00000 0.00180 0.00182 2.13730 A21 2.19767 -0.00078 0.00000 -0.00388 -0.00386 2.19381 A22 1.97161 -0.00056 0.00000 -0.00496 -0.00502 1.96658 A23 2.12911 0.00140 0.00000 0.00806 0.00809 2.13720 A24 2.18243 -0.00084 0.00000 -0.00311 -0.00308 2.17935 A25 1.68732 -0.00029 0.00000 -0.00045 -0.00051 1.68681 A26 1.87071 -0.00056 0.00000 -0.00878 -0.00876 1.86195 A27 1.92817 0.00034 0.00000 0.00257 0.00257 1.93074 A28 2.03705 0.00009 0.00000 0.00029 0.00019 2.03724 A29 2.15968 -0.00021 0.00000 -0.00037 -0.00109 2.15858 A30 2.15606 -0.00021 0.00000 -0.00144 -0.00216 2.15390 A31 1.96744 0.00042 0.00000 0.00216 0.00143 1.96887 A32 2.15519 -0.00008 0.00000 0.00038 0.00001 2.15521 A33 2.16202 -0.00015 0.00000 0.00004 -0.00033 2.16169 A34 1.96593 0.00023 0.00000 0.00000 -0.00037 1.96556 D1 3.13964 0.00004 0.00000 0.00313 0.00311 -3.14043 D2 0.89799 -0.00002 0.00000 -0.00185 -0.00188 0.89610 D3 -1.04585 -0.00011 0.00000 0.00176 0.00177 -1.04408 D4 -0.04206 0.00017 0.00000 0.00685 0.00684 -0.03521 D5 -2.28371 0.00011 0.00000 0.00186 0.00185 -2.28186 D6 2.05564 0.00002 0.00000 0.00547 0.00550 2.06115 D7 -0.00763 0.00026 0.00000 -0.00048 -0.00049 -0.00812 D8 3.10995 0.00021 0.00000 -0.00374 -0.00373 3.10622 D9 -3.10586 0.00008 0.00000 -0.00477 -0.00477 -3.11063 D10 0.01172 0.00004 0.00000 -0.00803 -0.00801 0.00370 D11 -0.82497 0.00029 0.00000 0.01682 0.01680 -0.80817 D12 2.32539 0.00001 0.00000 0.01820 0.01821 2.34360 D13 -3.07396 0.00033 0.00000 0.01610 0.01605 -3.05791 D14 0.07640 0.00004 0.00000 0.01748 0.01747 0.09387 D15 1.11830 0.00030 0.00000 0.01769 0.01764 1.13594 D16 -2.01452 0.00002 0.00000 0.01907 0.01905 -1.99547 D17 1.03348 -0.00025 0.00000 -0.01159 -0.01159 1.02189 D18 -0.95414 -0.00036 0.00000 -0.01186 -0.01187 -0.96601 D19 -3.11111 -0.00053 0.00000 -0.01624 -0.01624 -3.12735 D20 1.18446 -0.00063 0.00000 -0.01651 -0.01652 1.16794 D21 -0.98811 -0.00054 0.00000 -0.01574 -0.01573 -1.00385 D22 -2.97573 -0.00064 0.00000 -0.01602 -0.01601 -2.99175 D23 3.10809 0.00021 0.00000 0.00544 0.00545 3.11354 D24 -0.01132 0.00027 0.00000 0.00859 0.00861 -0.00271 D25 -0.90622 -0.00029 0.00000 -0.00261 -0.00258 -0.90880 D26 2.25755 -0.00022 0.00000 0.00054 0.00057 2.25812 D27 1.08975 0.00030 0.00000 0.00766 0.00764 1.09739 D28 -2.02966 0.00036 0.00000 0.01081 0.01080 -2.01886 D29 0.91623 0.00028 0.00000 0.01671 0.01674 0.93296 D30 -2.23561 0.00026 0.00000 0.02913 0.02916 -2.20645 D31 -3.09659 -0.00016 0.00000 0.01018 0.01022 -3.08637 D32 0.03475 -0.00017 0.00000 0.02260 0.02265 0.05740 D33 -1.13124 0.00020 0.00000 0.01833 0.01840 -1.11284 D34 2.00011 0.00018 0.00000 0.03075 0.03082 2.03093 D35 -0.88755 -0.00044 0.00000 -0.01885 -0.01885 -0.90640 D36 -3.03070 -0.00029 0.00000 -0.01646 -0.01644 -3.04714 D37 1.14989 -0.00037 0.00000 -0.01926 -0.01931 1.13058 D38 -0.06651 -0.00040 0.00000 -0.02171 -0.02169 -0.08820 D39 3.06600 -0.00009 0.00000 -0.02307 -0.02308 3.04291 D40 3.08577 -0.00039 0.00000 -0.03471 -0.03465 3.05113 D41 -0.06490 -0.00009 0.00000 -0.03607 -0.03604 -0.10094 D42 -3.13483 -0.00007 0.00000 -0.02296 -0.02292 3.12544 D43 0.00068 0.00017 0.00000 0.05301 0.05302 0.05370 D44 -0.00500 -0.00008 0.00000 -0.00867 -0.00867 -0.01367 D45 3.13052 0.00015 0.00000 0.06730 0.06726 -3.08541 D46 3.12051 0.00046 0.00000 0.03977 0.03975 -3.12292 D47 -0.03123 0.00050 0.00000 0.09403 0.09401 0.06277 D48 -0.01122 0.00014 0.00000 0.04132 0.04134 0.03012 D49 3.12022 0.00018 0.00000 0.09559 0.09560 -3.06737 D50 -0.10766 0.00059 0.00000 0.01805 0.01804 -0.08962 D51 1.83272 -0.00007 0.00000 0.00887 0.00885 1.84157 Item Value Threshold Converged? Maximum Force 0.005345 0.000450 NO RMS Force 0.000986 0.000300 NO Maximum Displacement 0.151136 0.001800 NO RMS Displacement 0.030524 0.001200 NO Predicted change in Energy=-2.673648D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.315772 -1.107957 2.093801 2 6 0 1.163247 -1.327574 2.124480 3 6 0 0.386530 1.192702 2.038938 4 6 0 -0.718954 0.167484 2.044745 5 1 0 0.044574 2.244349 1.970036 6 1 0 1.450837 -2.393915 2.163538 7 6 0 1.322572 0.906071 3.214849 8 6 0 1.803992 -0.498811 3.208243 9 16 0 1.778182 -0.545483 0.537481 10 8 0 1.187306 1.024541 0.849146 11 6 0 1.641219 1.832881 4.117602 12 6 0 2.714459 -0.999043 4.050644 13 1 0 2.288868 1.648127 4.963961 14 1 0 1.229094 2.832936 4.115431 15 1 0 3.172151 -0.424662 4.844103 16 1 0 3.101593 -2.005369 3.989865 17 1 0 -1.744478 0.501728 1.986312 18 1 0 -0.969578 -1.971770 2.077820 19 8 0 1.035785 -1.166123 -0.548964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495550 0.000000 3 C 2.406091 2.638635 0.000000 4 C 1.338549 2.405043 1.507713 0.000000 5 H 3.373888 3.746186 1.107990 2.214028 0.000000 6 H 2.186197 1.105132 3.743273 3.358998 4.850619 7 C 2.827938 2.490674 1.530065 2.466269 2.230208 8 C 2.471121 1.507297 2.497536 2.857084 3.486206 9 S 2.668923 1.873066 2.685583 3.002641 3.583402 10 O 2.890668 2.675724 1.443997 2.407868 2.012501 11 C 4.071133 3.766891 2.510959 3.555376 2.707512 12 C 3.608795 2.494855 3.777560 4.144000 4.687943 13 H 4.755836 4.264325 3.518815 4.445348 3.788922 14 H 4.690868 4.612815 2.777067 3.897084 2.520365 15 H 4.494070 3.499614 4.271358 4.829880 5.016535 16 H 4.009837 2.774213 4.626591 4.806388 5.611166 17 H 2.154957 3.438066 2.240850 1.080200 2.497538 18 H 1.083462 2.228476 3.443026 2.154139 4.337716 19 O 2.968888 2.681346 3.561295 3.403666 4.354214 6 7 8 9 10 6 H 0.000000 7 C 3.465777 0.000000 8 C 2.192611 1.485093 0.000000 9 S 2.483529 3.079430 2.671295 0.000000 10 O 3.671909 2.372527 2.875108 1.706237 0.000000 11 C 4.660517 1.332470 2.508031 4.300307 3.397390 12 C 2.665254 2.503070 1.337468 3.663966 4.083709 13 H 4.988263 2.131611 2.815491 4.966533 4.305113 14 H 5.583818 2.128989 3.500577 4.951458 3.733719 15 H 3.745171 2.801117 2.133869 4.528216 4.690360 16 H 2.492275 3.498864 2.136450 3.975128 4.765393 17 H 4.315807 3.328602 3.884048 3.950303 3.187764 18 H 2.458447 3.850812 3.337687 3.457907 3.890973 19 O 3.006229 4.306103 3.892564 1.454892 2.603206 11 12 13 14 15 11 C 0.000000 12 C 3.029211 0.000000 13 H 1.081623 2.832451 0.000000 14 H 1.081648 4.110300 1.801916 0.000000 15 H 2.822775 1.081190 2.256326 3.862432 0.000000 16 H 4.108671 1.079935 3.867482 5.189530 1.798148 17 H 4.216315 5.137694 5.142811 4.337027 5.761806 18 H 5.045032 4.290729 5.661355 5.663146 5.215341 19 O 5.580091 4.899210 6.315264 6.147066 5.847991 16 17 18 19 16 H 0.000000 17 H 5.812415 0.000000 18 H 4.497942 2.593653 0.000000 19 O 5.056962 4.115727 3.401550 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.549465 -0.085665 1.711532 2 6 0 0.331125 0.979335 0.684511 3 6 0 -0.387715 -1.457119 -0.029180 4 6 0 0.192785 -1.325890 1.356099 5 1 0 -0.654180 -2.491027 -0.325278 6 1 0 0.640220 1.986109 1.019450 7 6 0 -1.522623 -0.442018 -0.179683 8 6 0 -1.081467 0.934616 0.160555 9 16 0 1.369602 0.431786 -0.774986 10 8 0 0.609594 -1.078797 -1.002512 11 6 0 -2.747846 -0.791756 -0.569541 12 6 0 -1.828720 2.034494 0.016667 13 1 0 -3.567928 -0.093500 -0.668591 14 1 0 -3.042844 -1.814774 -0.760256 15 1 0 -2.848748 2.019985 -0.341527 16 1 0 -1.469531 3.035015 0.206935 17 1 0 0.310131 -2.212628 1.961706 18 1 0 1.006438 0.187658 2.655121 19 8 0 2.725754 0.253622 -0.279183 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6700275 0.9799549 0.8646398 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.3699212863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo Product Optimisation PM6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 -0.012956 0.001055 0.001300 Ang= -1.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.336498173455E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001782974 -0.005216709 0.000268810 2 6 0.000216701 -0.000873818 0.001239070 3 6 0.000388092 0.001021514 0.000234181 4 6 -0.002285795 0.004876357 0.000098114 5 1 -0.000003607 0.000227857 0.000134181 6 1 -0.000506764 -0.000179160 -0.000100681 7 6 -0.000721007 -0.000780248 0.000650565 8 6 0.002404377 -0.000534701 0.000901027 9 16 0.000009943 0.004093682 0.000654721 10 8 0.000964024 -0.002534465 -0.001368433 11 6 -0.003809708 -0.000916075 0.003342780 12 6 0.001521385 0.001811048 -0.003169678 13 1 0.001032220 0.000204877 -0.000767311 14 1 0.001868998 0.000714654 -0.001486265 15 1 -0.000350652 0.000078443 -0.000196622 16 1 -0.002152500 -0.000672809 0.001334823 17 1 -0.000157158 0.000275367 0.000006580 18 1 0.000081859 -0.000433011 -0.000109212 19 8 -0.000283381 -0.001162803 -0.001666650 ------------------------------------------------------------------- Cartesian Forces: Max 0.005216709 RMS 0.001674973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005267221 RMS 0.000847641 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 10 9 11 12 DE= 1.06D-04 DEPred=-2.67D-04 R=-3.97D-01 Trust test=-3.97D-01 RLast= 2.05D-01 DXMaxT set to 3.00D-01 ITU= -1 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00218 0.00334 0.00428 0.00436 0.00447 Eigenvalues --- 0.00599 0.00770 0.01189 0.02170 0.02732 Eigenvalues --- 0.04438 0.04565 0.04883 0.05534 0.07487 Eigenvalues --- 0.07793 0.08600 0.10782 0.12336 0.13164 Eigenvalues --- 0.14293 0.14597 0.15962 0.15999 0.16000 Eigenvalues --- 0.16010 0.16051 0.18161 0.20724 0.24317 Eigenvalues --- 0.24900 0.25693 0.27234 0.27661 0.28207 Eigenvalues --- 0.29443 0.29727 0.30470 0.31454 0.32469 Eigenvalues --- 0.36358 0.37132 0.37199 0.37230 0.37231 Eigenvalues --- 0.37352 0.38366 0.48762 0.58193 0.68528 Eigenvalues --- 0.74770 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-2.36956374D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.41402 0.58598 Iteration 1 RMS(Cart)= 0.03329910 RMS(Int)= 0.00565740 Iteration 2 RMS(Cart)= 0.00528099 RMS(Int)= 0.00282726 Iteration 3 RMS(Cart)= 0.00007439 RMS(Int)= 0.00282634 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00282634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82618 -0.00035 -0.00134 0.00916 0.00771 2.83389 R2 2.52949 0.00527 0.00901 -0.03344 -0.02464 2.50485 R3 2.04745 0.00030 0.00044 -0.00225 -0.00181 2.04564 R4 2.08840 0.00004 -0.00207 0.01173 0.00966 2.09806 R5 2.84838 0.00023 0.00270 -0.01066 -0.00793 2.84045 R6 3.53958 0.00182 -0.00068 0.00056 -0.00003 3.53955 R7 2.84917 0.00052 -0.00007 0.00093 0.00080 2.84996 R8 2.09380 0.00021 -0.00041 0.00248 0.00207 2.09587 R9 2.89140 0.00042 0.00247 -0.01182 -0.00938 2.88202 R10 2.72876 0.00116 0.00051 0.00191 0.00245 2.73121 R11 2.04128 0.00023 0.00143 -0.00713 -0.00570 2.03559 R12 2.80642 0.00024 0.00338 -0.01859 -0.01521 2.79121 R13 2.51800 0.00052 -0.00035 -0.00124 -0.00158 2.51642 R14 2.52745 -0.00240 -0.00352 0.02308 0.01956 2.54701 R15 3.22432 -0.00173 0.00620 -0.03324 -0.02684 3.19748 R16 2.74935 0.00189 -0.00391 0.02659 0.02269 2.77203 R17 2.04397 -0.00002 0.00059 -0.00337 -0.00278 2.04119 R18 2.04402 -0.00005 -0.00021 0.00041 0.00020 2.04422 R19 2.04315 -0.00025 0.00088 -0.00486 -0.00398 2.03917 R20 2.04078 -0.00022 0.00077 -0.00418 -0.00341 2.03737 A1 2.02478 -0.00058 -0.00129 0.00510 0.00367 2.02846 A2 2.07145 -0.00004 -0.00222 0.01107 0.00892 2.08037 A3 2.18631 0.00062 0.00342 -0.01586 -0.01237 2.17394 A4 1.98206 -0.00051 0.00275 -0.01495 -0.01235 1.96971 A5 1.93307 0.00037 -0.00314 0.01686 0.01373 1.94680 A6 1.81933 0.00009 -0.00075 0.00458 0.00393 1.82325 A7 1.97632 0.00026 -0.00183 0.00878 0.00712 1.98344 A8 1.92559 0.00041 -0.00019 0.00254 0.00254 1.92814 A9 1.81322 -0.00064 0.00334 -0.01863 -0.01557 1.79765 A10 2.00353 -0.00022 0.00020 -0.00082 -0.00088 2.00265 A11 1.89464 0.00006 0.00234 -0.01536 -0.01298 1.88167 A12 1.90773 0.00005 0.00327 -0.01627 -0.01285 1.89488 A13 1.99809 0.00007 0.00180 -0.01011 -0.00830 1.98979 A14 1.80333 0.00030 -0.00085 0.00685 0.00616 1.80949 A15 1.84644 -0.00025 -0.00759 0.04040 0.03244 1.87888 A16 2.01220 -0.00068 0.00130 -0.00853 -0.00735 2.00486 A17 2.19295 0.00056 0.00228 -0.01007 -0.00775 2.18520 A18 2.07772 0.00012 -0.00353 0.01830 0.01480 2.09252 A19 1.95208 0.00021 -0.00123 0.00686 0.00485 1.95693 A20 2.13730 -0.00006 -0.00107 0.00509 0.00437 2.14167 A21 2.19381 -0.00014 0.00226 -0.01200 -0.00937 2.18443 A22 1.96658 0.00039 0.00294 -0.01472 -0.01241 1.95418 A23 2.13720 -0.00017 -0.00474 0.02361 0.01904 2.15624 A24 2.17935 -0.00022 0.00180 -0.00866 -0.00667 2.17268 A25 1.68681 0.00044 0.00030 -0.00106 -0.00105 1.68576 A26 1.86195 0.00027 0.00513 -0.02256 -0.01732 1.84463 A27 1.93074 0.00050 -0.00151 0.00710 0.00566 1.93640 A28 2.03724 0.00055 -0.00011 0.00197 0.00131 2.03855 A29 2.15858 -0.00011 0.00064 0.00153 -0.01116 2.14743 A30 2.15390 0.00010 0.00127 -0.00062 -0.01268 2.14122 A31 1.96887 0.00019 -0.00084 0.01427 -0.00029 1.96858 A32 2.15521 -0.00018 -0.00001 0.00191 -0.00770 2.14751 A33 2.16169 -0.00018 0.00019 0.00089 -0.00852 2.15317 A34 1.96556 0.00044 0.00022 0.00547 -0.00414 1.96142 D1 -3.14043 0.00004 -0.00182 0.00636 0.00435 -3.13609 D2 0.89610 -0.00021 0.00110 -0.00776 -0.00690 0.88921 D3 -1.04408 0.00033 -0.00104 0.00427 0.00325 -1.04083 D4 -0.03521 0.00000 -0.00401 0.01504 0.01098 -0.02423 D5 -2.28186 -0.00025 -0.00108 0.00093 -0.00026 -2.28212 D6 2.06115 0.00028 -0.00323 0.01296 0.00989 2.07103 D7 -0.00812 0.00010 0.00029 -0.00114 -0.00087 -0.00899 D8 3.10622 0.00000 0.00219 -0.01364 -0.01131 3.09491 D9 -3.11063 0.00017 0.00279 -0.01115 -0.00843 -3.11907 D10 0.00370 0.00006 0.00470 -0.02365 -0.01887 -0.01517 D11 -0.80817 -0.00022 -0.00984 0.05788 0.04787 -0.76030 D12 2.34360 -0.00027 -0.01067 0.03484 0.02407 2.36767 D13 -3.05791 -0.00006 -0.00941 0.05661 0.04696 -3.01095 D14 0.09387 -0.00011 -0.01024 0.03356 0.02316 0.11702 D15 1.13594 -0.00029 -0.01033 0.06073 0.05005 1.18599 D16 -1.99547 -0.00033 -0.01116 0.03768 0.02625 -1.96922 D17 1.02189 0.00050 0.00679 -0.03195 -0.02512 0.99677 D18 -0.96601 -0.00028 0.00695 -0.03331 -0.02637 -0.99238 D19 -3.12735 0.00017 0.00952 -0.04568 -0.03616 3.11968 D20 1.16794 -0.00061 0.00968 -0.04704 -0.03740 1.13054 D21 -1.00385 0.00031 0.00922 -0.04491 -0.03554 -1.03939 D22 -2.99175 -0.00046 0.00938 -0.04627 -0.03679 -3.02854 D23 3.11354 0.00002 -0.00320 0.01669 0.01360 3.12715 D24 -0.00271 0.00012 -0.00504 0.02875 0.02379 0.02108 D25 -0.90880 -0.00002 0.00151 -0.01130 -0.00949 -0.91830 D26 2.25812 0.00008 -0.00033 0.00077 0.00070 2.25882 D27 1.09739 -0.00026 -0.00448 0.01962 0.01507 1.11246 D28 -2.01886 -0.00017 -0.00633 0.03168 0.02526 -1.99360 D29 0.93296 0.00061 -0.00981 0.06235 0.05269 0.98565 D30 -2.20645 0.00012 -0.01709 0.08551 0.06847 -2.13798 D31 -3.08637 0.00041 -0.00599 0.03963 0.03392 -3.05245 D32 0.05740 -0.00008 -0.01327 0.06278 0.04971 0.10710 D33 -1.11284 0.00065 -0.01078 0.06769 0.05730 -1.05554 D34 2.03093 0.00016 -0.01806 0.09085 0.07309 2.10401 D35 -0.90640 -0.00036 0.01105 -0.05483 -0.04387 -0.95027 D36 -3.04714 -0.00030 0.00963 -0.04953 -0.03982 -3.08695 D37 1.13058 -0.00041 0.01132 -0.05921 -0.04829 1.08229 D38 -0.08820 -0.00039 0.01271 -0.07764 -0.06475 -0.15296 D39 3.04291 -0.00035 0.01353 -0.05371 -0.04051 3.00240 D40 3.05113 0.00011 0.02030 -0.10167 -0.08098 2.97015 D41 -0.10094 0.00016 0.02112 -0.07774 -0.05674 -0.15767 D42 3.12544 0.00137 0.01343 0.08415 0.09635 -3.06140 D43 0.05370 -0.00184 -0.03107 -0.20438 -0.23398 -0.18028 D44 -0.01367 0.00082 0.00508 0.11059 0.11421 0.10054 D45 -3.08541 -0.00240 -0.03942 -0.17794 -0.21612 2.98166 D46 -3.12292 0.00011 -0.02329 0.23203 0.20783 -2.91510 D47 0.06277 -0.00216 -0.05509 -0.01807 -0.07232 -0.00955 D48 0.03012 0.00006 -0.02423 0.20611 0.18106 0.21118 D49 -3.06737 -0.00222 -0.05602 -0.04398 -0.09909 3.11672 D50 -0.08962 0.00003 -0.01057 0.05112 0.04049 -0.04913 D51 1.84157 0.00066 -0.00519 0.02770 0.02243 1.86401 Item Value Threshold Converged? Maximum Force 0.005267 0.000450 NO RMS Force 0.000848 0.000300 NO Maximum Displacement 0.125644 0.001800 NO RMS Displacement 0.035149 0.001200 NO Predicted change in Energy=-7.834044D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.318044 -1.090841 2.098372 2 6 0 1.164730 -1.313889 2.121108 3 6 0 0.391722 1.190634 2.035255 4 6 0 -0.719750 0.171359 2.048780 5 1 0 0.053610 2.245437 1.979206 6 1 0 1.438559 -2.389235 2.157045 7 6 0 1.309906 0.895326 3.216636 8 6 0 1.831138 -0.486316 3.184277 9 16 0 1.779576 -0.533969 0.533025 10 8 0 1.163165 1.014345 0.825846 11 6 0 1.574731 1.792805 4.164076 12 6 0 2.778898 -0.964051 4.015022 13 1 0 2.279258 1.614987 4.963295 14 1 0 1.292423 2.833531 4.078138 15 1 0 3.106789 -0.437814 4.898189 16 1 0 3.130583 -1.982902 3.989956 17 1 0 -1.745369 0.494587 1.985844 18 1 0 -0.980789 -1.946747 2.094634 19 8 0 1.040492 -1.197134 -0.546675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499629 0.000000 3 C 2.390163 2.622508 0.000000 4 C 1.325510 2.400512 1.508136 0.000000 5 H 3.359029 3.731424 1.109086 2.214661 0.000000 6 H 2.185160 1.110245 3.731777 3.350621 4.840444 7 C 2.800999 2.470200 1.525100 2.451024 2.220882 8 C 2.482665 1.503099 2.490849 2.868610 3.474806 9 S 2.675898 1.873051 2.675274 3.006931 3.577079 10 O 2.871430 2.664279 1.445293 2.398241 2.019143 11 C 4.020590 3.740771 2.508784 3.516846 2.700433 12 C 3.644265 2.512933 3.776341 4.170827 4.676810 13 H 4.719668 4.230664 3.509456 4.424082 3.775681 14 H 4.681215 4.587741 2.771957 3.905674 2.507196 15 H 4.471566 3.500183 4.268468 4.809639 5.004218 16 H 4.033223 2.793698 4.625315 4.820173 5.602654 17 H 2.136235 3.428929 2.248129 1.077187 2.510348 18 H 1.082506 2.237065 3.424978 2.134624 4.319457 19 O 2.975432 2.673225 3.576129 3.421639 4.382386 6 7 8 9 10 6 H 0.000000 7 C 3.453639 0.000000 8 C 2.197823 1.477045 0.000000 9 S 2.489126 3.076563 2.652181 0.000000 10 O 3.665009 2.398244 2.874086 1.692036 0.000000 11 C 4.640708 1.331632 2.494021 4.317449 3.452414 12 C 2.698098 2.500528 1.347819 3.648001 4.086011 13 H 4.961412 2.123293 2.789478 4.949241 4.327229 14 H 5.566798 2.121116 3.480026 4.913777 3.728746 15 H 3.755650 2.798869 2.137085 4.563485 4.740297 16 H 2.527373 3.492432 2.139496 3.984344 4.781821 17 H 4.299202 3.318154 3.897412 3.948905 3.174163 18 H 2.460271 3.818841 3.350689 3.471913 3.869680 19 O 2.981554 4.314334 3.879483 1.466897 2.605668 11 12 13 14 15 11 C 0.000000 12 C 3.012058 0.000000 13 H 1.080152 2.792902 0.000000 14 H 1.081755 4.078630 1.800609 0.000000 15 H 2.803887 1.079085 2.214280 3.829635 0.000000 16 H 4.087414 1.078131 3.823211 5.156028 1.792414 17 H 4.177694 5.168576 5.130120 4.367669 5.735378 18 H 4.979711 4.334608 5.616322 5.652684 5.181225 19 O 5.605026 4.887275 6.308909 6.139921 5.873048 16 17 18 19 16 H 0.000000 17 H 5.824888 0.000000 18 H 4.527354 2.560572 0.000000 19 O 5.056375 4.127541 3.409399 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.527590 -0.168527 1.704548 2 6 0 0.321811 0.941440 0.717373 3 6 0 -0.385962 -1.449636 -0.094636 4 6 0 0.178849 -1.382368 1.302124 5 1 0 -0.663650 -2.468184 -0.434517 6 1 0 0.637020 1.931181 1.109420 7 6 0 -1.519350 -0.433535 -0.188967 8 6 0 -1.073333 0.931114 0.158112 9 16 0 1.370313 0.456617 -0.757045 10 8 0 0.642453 -1.046851 -1.026837 11 6 0 -2.762393 -0.771378 -0.526534 12 6 0 -1.825025 2.040157 0.011152 13 1 0 -3.552298 -0.047790 -0.665094 14 1 0 -3.017702 -1.749412 -0.911840 15 1 0 -2.883676 2.010281 -0.195706 16 1 0 -1.489131 3.025589 0.291270 17 1 0 0.301788 -2.285898 1.875579 18 1 0 0.966824 0.056380 2.668036 19 8 0 2.732884 0.294148 -0.238595 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6800639 0.9814839 0.8623086 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.5701954061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo Product Optimisation PM6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 -0.016340 0.002705 -0.000590 Ang= -1.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.296942041702E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008878961 -0.021421353 0.002119308 2 6 0.002574257 -0.006162176 -0.001054147 3 6 -0.004466440 0.004240492 -0.001193941 4 6 -0.006526388 0.019606943 -0.001189885 5 1 0.000342069 -0.000071905 -0.001036910 6 1 -0.000390282 0.002317082 -0.000013668 7 6 -0.000965202 0.001341813 0.001605160 8 6 0.009035666 -0.008526184 0.010747060 9 16 -0.004985950 -0.006386575 -0.008391424 10 8 0.000923192 0.003281209 0.002209643 11 6 0.014319047 0.007963482 -0.009383470 12 6 -0.021868780 -0.001889186 -0.001401591 13 1 -0.003949223 -0.001380341 0.004656011 14 1 -0.005959154 -0.000851557 0.004515874 15 1 0.006223479 0.003856093 -0.004108430 16 1 0.002620199 0.000362422 -0.002608392 17 1 -0.001791848 0.002569130 0.000198875 18 1 0.000948956 -0.002652356 -0.000461857 19 8 0.005037441 0.003802966 0.004791785 ------------------------------------------------------------------- Cartesian Forces: Max 0.021868780 RMS 0.006742520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024114941 RMS 0.003668418 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 10 9 12 13 11 DE= 4.06D-03 DEPred=-7.83D-04 R=-5.18D+00 Trust test=-5.18D+00 RLast= 5.67D-01 DXMaxT set to 1.50D-01 ITU= -1 -1 0 -1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.86728. Iteration 1 RMS(Cart)= 0.04348389 RMS(Int)= 0.00288935 Iteration 2 RMS(Cart)= 0.00325549 RMS(Int)= 0.00021084 Iteration 3 RMS(Cart)= 0.00002941 RMS(Int)= 0.00020915 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00020915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83389 -0.00237 -0.00867 0.00000 -0.00864 2.82525 R2 2.50485 0.02411 0.03470 0.00000 0.03475 2.53960 R3 2.04564 0.00152 0.00222 0.00000 0.00222 2.04786 R4 2.09806 -0.00234 -0.01144 0.00000 -0.01144 2.08662 R5 2.84045 0.00110 0.01087 0.00000 0.01087 2.85131 R6 3.53955 0.00264 -0.00099 0.00000 -0.00101 3.53854 R7 2.84996 0.00097 -0.00079 0.00000 -0.00078 2.84918 R8 2.09587 -0.00012 -0.00240 0.00000 -0.00240 2.09347 R9 2.88202 0.00386 0.01180 0.00000 0.01181 2.89383 R10 2.73121 0.00044 -0.00137 0.00000 -0.00138 2.72983 R11 2.03559 0.00247 0.00706 0.00000 0.00706 2.04265 R12 2.79121 0.00812 0.01819 0.00000 0.01819 2.80940 R13 2.51642 0.00459 0.00086 0.00000 0.00086 2.51728 R14 2.54701 -0.01499 -0.02218 0.00000 -0.02218 2.52483 R15 3.19748 0.00515 0.03245 0.00000 0.03240 3.22989 R16 2.77203 -0.00778 -0.02546 0.00000 -0.02546 2.74657 R17 2.04119 0.00110 0.00329 0.00000 0.00329 2.04448 R18 2.04422 0.00038 -0.00048 0.00000 -0.00048 2.04374 R19 2.03917 0.00041 0.00476 0.00000 0.00476 2.04393 R20 2.03737 0.00057 0.00409 0.00000 0.00409 2.04147 A1 2.02846 -0.00113 -0.00509 0.00000 -0.00506 2.02340 A2 2.08037 -0.00185 -0.01102 0.00000 -0.01103 2.06933 A3 2.17394 0.00297 0.01580 0.00000 0.01578 2.18972 A4 1.96971 -0.00080 0.01478 0.00000 0.01481 1.98452 A5 1.94680 0.00018 -0.01655 0.00000 -0.01656 1.93024 A6 1.82325 0.00036 -0.00452 0.00000 -0.00454 1.81871 A7 1.98344 0.00072 -0.00887 0.00000 -0.00891 1.97453 A8 1.92814 0.00104 -0.00248 0.00000 -0.00253 1.92561 A9 1.79765 -0.00154 0.01845 0.00000 0.01852 1.81617 A10 2.00265 -0.00010 0.00107 0.00000 0.00113 2.00378 A11 1.88167 0.00077 0.01472 0.00000 0.01471 1.89638 A12 1.89488 0.00024 0.01599 0.00000 0.01597 1.91085 A13 1.98979 0.00057 0.00986 0.00000 0.00986 1.99965 A14 1.80949 0.00050 -0.00661 0.00000 -0.00665 1.80284 A15 1.87888 -0.00220 -0.03937 0.00000 -0.03929 1.83959 A16 2.00486 -0.00201 0.00829 0.00000 0.00832 2.01317 A17 2.18520 0.00292 0.01009 0.00000 0.01008 2.19528 A18 2.09252 -0.00092 -0.01806 0.00000 -0.01807 2.07446 A19 1.95693 -0.00046 -0.00603 0.00000 -0.00585 1.95108 A20 2.14167 -0.00158 -0.00537 0.00000 -0.00543 2.13623 A21 2.18443 0.00203 0.01148 0.00000 0.01142 2.19585 A22 1.95418 0.00263 0.01512 0.00000 0.01525 1.96943 A23 2.15624 -0.00382 -0.02353 0.00000 -0.02359 2.13266 A24 2.17268 0.00122 0.00846 0.00000 0.00840 2.18108 A25 1.68576 0.00144 0.00135 0.00000 0.00143 1.68718 A26 1.84463 0.00182 0.02262 0.00000 0.02259 1.86723 A27 1.93640 0.00077 -0.00714 0.00000 -0.00715 1.92925 A28 2.03855 0.00172 -0.00130 0.00000 -0.00116 2.03739 A29 2.14743 0.00142 0.01062 0.00000 0.01158 2.15900 A30 2.14122 0.00202 0.01287 0.00000 0.01383 2.15504 A31 1.96858 -0.00104 -0.00099 0.00000 -0.00004 1.96854 A32 2.14751 0.00119 0.00667 0.00000 0.00741 2.15492 A33 2.15317 0.00006 0.00768 0.00000 0.00842 2.16159 A34 1.96142 0.00058 0.00391 0.00000 0.00466 1.96608 D1 -3.13609 0.00011 -0.00647 0.00000 -0.00643 3.14067 D2 0.88921 -0.00035 0.00762 0.00000 0.00767 0.89688 D3 -1.04083 0.00117 -0.00435 0.00000 -0.00436 -1.04519 D4 -0.02423 -0.00033 -0.01546 0.00000 -0.01545 -0.03968 D5 -2.28212 -0.00080 -0.00138 0.00000 -0.00135 -2.28347 D6 2.07103 0.00072 -0.01335 0.00000 -0.01339 2.05764 D7 -0.00899 -0.00016 0.00118 0.00000 0.00119 -0.00781 D8 3.09491 -0.00045 0.01304 0.00000 0.01301 3.10792 D9 -3.11907 0.00041 0.01145 0.00000 0.01146 -3.10760 D10 -0.01517 0.00012 0.02331 0.00000 0.02329 0.00813 D11 -0.76030 -0.00199 -0.05608 0.00000 -0.05604 -0.81635 D12 2.36767 -0.00007 -0.03667 0.00000 -0.03666 2.33101 D13 -3.01095 -0.00165 -0.05465 0.00000 -0.05458 -3.06554 D14 0.11702 0.00027 -0.03524 0.00000 -0.03520 0.08182 D15 1.18599 -0.00229 -0.05870 0.00000 -0.05862 1.12737 D16 -1.96922 -0.00037 -0.03929 0.00000 -0.03924 -2.00846 D17 0.99677 0.00158 0.03184 0.00000 0.03183 1.02860 D18 -0.99238 -0.00022 0.03316 0.00000 0.03316 -0.95922 D19 3.11968 0.00139 0.04544 0.00000 0.04544 -3.11806 D20 1.13054 -0.00041 0.04676 0.00000 0.04677 1.17731 D21 -1.03939 0.00187 0.04447 0.00000 0.04444 -0.99495 D22 -3.02854 0.00007 0.04579 0.00000 0.04578 -2.98276 D23 3.12715 -0.00072 -0.01653 0.00000 -0.01655 3.11059 D24 0.02108 -0.00054 -0.02810 0.00000 -0.02812 -0.00704 D25 -0.91830 0.00061 0.01047 0.00000 0.01041 -0.90789 D26 2.25882 0.00079 -0.00110 0.00000 -0.00116 2.25766 D27 1.11246 -0.00145 -0.01970 0.00000 -0.01968 1.09278 D28 -1.99360 -0.00126 -0.03127 0.00000 -0.03125 -2.02485 D29 0.98565 -0.00038 -0.06021 0.00000 -0.06025 0.92540 D30 -2.13798 -0.00017 -0.08468 0.00000 -0.08470 -2.22268 D31 -3.05245 0.00056 -0.03829 0.00000 -0.03835 -3.09080 D32 0.10710 0.00076 -0.06275 0.00000 -0.06281 0.04430 D33 -1.05554 0.00008 -0.06565 0.00000 -0.06575 -1.12129 D34 2.10401 0.00029 -0.09012 0.00000 -0.09020 2.01381 D35 -0.95027 0.00019 0.05440 0.00000 0.05441 -0.89586 D36 -3.08695 -0.00009 0.04879 0.00000 0.04877 -3.03819 D37 1.08229 0.00005 0.05863 0.00000 0.05872 1.14101 D38 -0.15296 0.00107 0.07497 0.00000 0.07494 -0.07802 D39 3.00240 -0.00082 0.05515 0.00000 0.05521 3.05762 D40 2.97015 0.00082 0.10028 0.00000 0.10018 3.07034 D41 -0.15767 -0.00108 0.08046 0.00000 0.08046 -0.07721 D42 -3.06140 -0.00541 -0.06368 0.00000 -0.06370 -3.12510 D43 -0.18028 0.00631 0.15695 0.00000 0.15690 -0.02338 D44 0.10054 -0.00514 -0.09153 0.00000 -0.09148 0.00905 D45 2.98166 0.00657 0.12910 0.00000 0.12912 3.11078 D46 -2.91510 -0.00819 -0.21472 0.00000 -0.21469 -3.12979 D47 -0.00955 0.00198 -0.01881 0.00000 -0.01880 -0.02835 D48 0.21118 -0.00603 -0.19288 0.00000 -0.19289 0.01829 D49 3.11672 0.00414 0.00303 0.00000 0.00300 3.11973 D50 -0.04913 -0.00088 -0.05076 0.00000 -0.05075 -0.09988 D51 1.86401 0.00197 -0.02713 0.00000 -0.02711 1.83689 Item Value Threshold Converged? Maximum Force 0.024115 0.000450 NO RMS Force 0.003668 0.000300 NO Maximum Displacement 0.177554 0.001800 NO RMS Displacement 0.043989 0.001200 NO Predicted change in Energy=-1.254955D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.306852 -1.122424 2.089098 2 6 0 1.173946 -1.326648 2.115983 3 6 0 0.371745 1.191021 2.049330 4 6 0 -0.723362 0.154697 2.049751 5 1 0 0.019541 2.239423 1.985620 6 1 0 1.475094 -2.388466 2.148973 7 6 0 1.315800 0.906513 3.221015 8 6 0 1.804322 -0.497537 3.207692 9 16 0 1.776691 -0.528383 0.533015 10 8 0 1.178654 1.038839 0.860842 11 6 0 1.640641 1.836352 4.117863 12 6 0 2.708612 -1.001683 4.052210 13 1 0 2.316433 1.662765 4.944703 14 1 0 1.283654 2.856363 4.075648 15 1 0 3.165491 -0.429450 4.848245 16 1 0 3.036625 -2.030889 4.038584 17 1 0 -1.751970 0.482636 1.996693 18 1 0 -0.949829 -1.994431 2.065564 19 8 0 1.036389 -1.138583 -0.558796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495057 0.000000 3 C 2.411246 2.643223 0.000000 4 C 1.343900 2.408017 1.507723 0.000000 5 H 3.379240 3.750535 1.107815 2.214069 0.000000 6 H 2.186728 1.104191 3.747004 3.363144 4.854141 7 C 2.833870 2.495641 1.531349 2.468860 2.232294 8 C 2.469574 1.508850 2.499061 2.855771 3.488532 9 S 2.667477 1.872515 2.688761 3.002890 3.585860 10 O 2.895929 2.677859 1.444564 2.410991 2.012479 11 C 4.082030 3.772253 2.511050 3.562802 2.708669 12 C 3.600196 2.491942 3.778945 4.138297 4.691127 13 H 4.774242 4.271244 3.519594 4.460423 3.790042 14 H 4.723011 4.620595 2.776851 3.928278 2.519287 15 H 4.488905 3.498067 4.273741 4.826591 5.021405 16 H 3.975506 2.768018 4.630272 4.782233 5.617208 17 H 2.161740 3.442197 2.239363 1.080922 2.494931 18 H 1.083683 2.226858 3.448757 2.161085 4.344144 19 O 2.969158 2.684908 3.559653 3.402030 4.349593 6 7 8 9 10 6 H 0.000000 7 C 3.468651 0.000000 8 C 2.192006 1.486670 0.000000 9 S 2.482376 3.081670 2.674997 0.000000 10 O 3.673361 2.367855 2.873955 1.709182 0.000000 11 C 4.664014 1.332088 2.510426 4.296698 3.384914 12 C 2.658392 2.504401 1.336082 3.671133 4.085258 13 H 4.993640 2.131733 2.818931 4.955345 4.285062 14 H 5.590792 2.129166 3.503297 4.924412 3.694509 15 H 3.739152 2.802504 2.132799 4.534287 4.690712 16 H 2.477271 3.501141 2.135444 4.016712 4.793051 17 H 4.322078 3.330142 3.882586 3.951704 3.191877 18 H 2.458144 3.857929 3.336240 3.454260 3.896475 19 O 3.014412 4.306675 3.897062 1.453424 2.603224 11 12 13 14 15 11 C 0.000000 12 C 3.033038 0.000000 13 H 1.081893 2.837188 0.000000 14 H 1.081501 4.112855 1.801823 0.000000 15 H 2.827098 1.081601 2.259993 3.864555 0.000000 16 H 4.112251 1.080298 3.870764 5.192255 1.799101 17 H 4.223946 5.130804 5.160947 4.378543 5.757141 18 H 5.059383 4.279778 5.686211 5.706056 5.208487 19 O 5.575526 4.906775 6.306708 6.123626 5.854232 16 17 18 19 16 H 0.000000 17 H 5.780811 0.000000 18 H 4.448141 2.604617 0.000000 19 O 5.092451 4.115072 3.400706 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.555854 -0.040256 1.713254 2 6 0 0.331632 0.998444 0.661578 3 6 0 -0.384980 -1.459979 0.006408 4 6 0 0.199167 -1.294062 1.386434 5 1 0 -0.647260 -2.501470 -0.265181 6 1 0 0.636316 2.014303 0.968880 7 6 0 -1.523124 -0.450465 -0.168340 8 6 0 -1.085116 0.934915 0.146394 9 16 0 1.368398 0.418208 -0.785749 10 8 0 0.604127 -1.097906 -0.982196 11 6 0 -2.742670 -0.811335 -0.564496 12 6 0 -1.836977 2.028858 -0.005622 13 1 0 -3.557624 -0.114577 -0.708969 14 1 0 -3.013203 -1.829192 -0.810310 15 1 0 -2.857614 2.006223 -0.362904 16 1 0 -1.506805 3.025875 0.247333 17 1 0 0.317789 -2.168080 2.011266 18 1 0 1.017454 0.258937 2.646944 19 8 0 2.725106 0.245397 -0.293895 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6668466 0.9787908 0.8649910 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2729635490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo Product Optimisation PM6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003998 0.000477 0.000051 Ang= -0.46 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999674 0.025309 -0.003259 -0.000638 Ang= 2.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.338522262077E-01 A.U. after 9 cycles NFock= 8 Conv=0.85D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000272450 0.001103289 -0.000259194 2 6 -0.000595272 0.000478283 0.001931145 3 6 0.001351790 -0.000054723 0.000489698 4 6 -0.000288691 -0.001032853 0.000259924 5 1 -0.000052616 0.000184851 0.000303686 6 1 -0.000502862 -0.000610474 -0.000189599 7 6 -0.000815968 -0.001787241 -0.000506462 8 6 0.000625035 0.000378206 -0.000400931 9 16 0.000797248 0.005906799 0.001868569 10 8 0.000634346 -0.003626836 -0.001677068 11 6 0.002459499 0.001107624 -0.000535456 12 6 -0.001465141 -0.000064464 0.001683158 13 1 -0.000746558 -0.000411646 0.000330779 14 1 -0.001004707 -0.000315504 0.000485602 15 1 0.000328591 0.000173996 -0.000848781 16 1 0.000353126 0.000475365 -0.000709939 17 1 0.000323978 -0.000399902 0.000009675 18 1 -0.000115655 0.000269732 0.000002092 19 8 -0.001013693 -0.001774504 -0.002236898 ------------------------------------------------------------------- Cartesian Forces: Max 0.005906799 RMS 0.001297224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003389322 RMS 0.000614125 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 8 7 10 9 12 13 11 14 ITU= 0 -1 -1 0 -1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00262 0.00401 0.00431 0.00435 0.00450 Eigenvalues --- 0.00707 0.01115 0.01732 0.02675 0.04248 Eigenvalues --- 0.04446 0.04607 0.04876 0.05591 0.07478 Eigenvalues --- 0.07808 0.08616 0.10793 0.12311 0.13140 Eigenvalues --- 0.14486 0.14647 0.15971 0.16000 0.16001 Eigenvalues --- 0.16046 0.16055 0.18178 0.20725 0.24367 Eigenvalues --- 0.24914 0.25711 0.27226 0.27669 0.28216 Eigenvalues --- 0.29439 0.29762 0.30510 0.31452 0.32472 Eigenvalues --- 0.37105 0.37130 0.37195 0.37230 0.37230 Eigenvalues --- 0.37397 0.44368 0.51284 0.57392 0.68939 Eigenvalues --- 0.73786 RFO step: Lambda=-4.91686798D-04 EMin= 2.62426751D-03 Quartic linear search produced a step of 0.00068. Iteration 1 RMS(Cart)= 0.04146958 RMS(Int)= 0.00157454 Iteration 2 RMS(Cart)= 0.00159391 RMS(Int)= 0.00014553 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00014553 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82525 -0.00018 0.00000 0.00316 0.00311 2.82836 R2 2.53960 -0.00166 0.00000 -0.00392 -0.00400 2.53561 R3 2.04786 -0.00015 0.00000 -0.00040 -0.00040 2.04746 R4 2.08662 0.00044 0.00000 0.00451 0.00452 2.09113 R5 2.85131 -0.00041 0.00000 -0.00457 -0.00456 2.84675 R6 3.53854 0.00152 0.00000 0.00221 0.00225 3.54080 R7 2.84918 0.00028 0.00000 0.00136 0.00135 2.85053 R8 2.09347 0.00017 0.00000 0.00152 0.00152 2.09498 R9 2.89383 -0.00053 0.00000 -0.00483 -0.00484 2.88899 R10 2.72983 0.00072 0.00000 0.00364 0.00364 2.73348 R11 2.04265 -0.00043 0.00000 -0.00271 -0.00271 2.03994 R12 2.80940 -0.00162 0.00000 -0.00840 -0.00840 2.80100 R13 2.51728 0.00063 0.00000 -0.00108 -0.00108 2.51620 R14 2.52483 -0.00067 0.00000 0.00478 0.00478 2.52961 R15 3.22989 -0.00339 0.00000 -0.01637 -0.01631 3.21358 R16 2.74657 0.00294 0.00000 0.01490 0.01490 2.76147 R17 2.04448 -0.00015 0.00000 -0.00160 -0.00160 2.04288 R18 2.04374 0.00002 0.00000 0.00001 0.00001 2.04375 R19 2.04393 -0.00039 0.00000 -0.00236 -0.00236 2.04157 R20 2.04147 -0.00034 0.00000 -0.00202 -0.00202 2.03945 A1 2.02340 -0.00013 0.00000 0.00182 0.00176 2.02516 A2 2.06933 0.00033 0.00000 0.00375 0.00378 2.07311 A3 2.18972 -0.00020 0.00000 -0.00551 -0.00547 2.18425 A4 1.98452 -0.00027 0.00000 -0.00776 -0.00781 1.97671 A5 1.93024 0.00028 0.00000 0.00877 0.00877 1.93900 A6 1.81871 -0.00004 0.00000 0.00188 0.00191 1.82062 A7 1.97453 0.00007 0.00000 0.00568 0.00574 1.98026 A8 1.92561 0.00015 0.00000 0.00139 0.00145 1.92706 A9 1.81617 -0.00019 0.00000 -0.01062 -0.01070 1.80547 A10 2.00378 -0.00010 0.00000 -0.00054 -0.00064 2.00313 A11 1.89638 -0.00005 0.00000 -0.00811 -0.00810 1.88828 A12 1.91085 -0.00009 0.00000 -0.00677 -0.00671 1.90414 A13 1.99965 -0.00010 0.00000 -0.00483 -0.00483 1.99481 A14 1.80284 0.00011 0.00000 0.00414 0.00421 1.80706 A15 1.83959 0.00026 0.00000 0.01852 0.01838 1.85797 A16 2.01317 -0.00010 0.00000 -0.00540 -0.00544 2.00773 A17 2.19528 -0.00024 0.00000 -0.00258 -0.00258 2.19269 A18 2.07446 0.00033 0.00000 0.00775 0.00775 2.08221 A19 1.95108 0.00007 0.00000 0.00368 0.00341 1.95449 A20 2.13623 0.00034 0.00000 0.00207 0.00217 2.13840 A21 2.19585 -0.00041 0.00000 -0.00567 -0.00557 2.19028 A22 1.96943 -0.00016 0.00000 -0.00494 -0.00514 1.96429 A23 2.13266 0.00069 0.00000 0.00993 0.01002 2.14268 A24 2.18108 -0.00052 0.00000 -0.00496 -0.00487 2.17621 A25 1.68718 -0.00008 0.00000 0.00088 0.00076 1.68794 A26 1.86723 -0.00024 0.00000 -0.00812 -0.00809 1.85914 A27 1.92925 0.00038 0.00000 0.00690 0.00694 1.93619 A28 2.03739 0.00029 0.00000 0.00179 0.00155 2.03894 A29 2.15900 -0.00013 0.00000 -0.00119 -0.00169 2.15731 A30 2.15504 -0.00009 0.00000 -0.00153 -0.00203 2.15301 A31 1.96854 0.00027 0.00000 0.00462 0.00412 1.97266 A32 2.15492 -0.00009 0.00000 -0.00007 -0.00063 2.15428 A33 2.16159 -0.00018 0.00000 -0.00084 -0.00140 2.16019 A34 1.96608 0.00031 0.00000 0.00293 0.00237 1.96844 D1 3.14067 0.00005 0.00000 -0.00043 -0.00050 3.14017 D2 0.89688 -0.00007 0.00000 -0.00933 -0.00941 0.88747 D3 -1.04519 0.00006 0.00000 -0.00176 -0.00175 -1.04694 D4 -0.03968 0.00010 0.00000 0.00104 0.00101 -0.03867 D5 -2.28347 -0.00001 0.00000 -0.00786 -0.00790 -2.29138 D6 2.05764 0.00011 0.00000 -0.00029 -0.00024 2.05740 D7 -0.00781 0.00020 0.00000 0.00637 0.00635 -0.00145 D8 3.10792 0.00013 0.00000 -0.00404 -0.00400 3.10393 D9 -3.10760 0.00013 0.00000 0.00454 0.00449 -3.10312 D10 0.00813 0.00006 0.00000 -0.00588 -0.00586 0.00227 D11 -0.81635 0.00000 0.00001 0.02700 0.02696 -0.78939 D12 2.33101 0.00001 0.00000 0.02184 0.02184 2.35286 D13 -3.06554 0.00007 0.00001 0.02544 0.02534 -3.04020 D14 0.08182 0.00008 0.00000 0.02028 0.02022 0.10205 D15 1.12737 -0.00003 0.00001 0.02748 0.02735 1.15472 D16 -2.00846 -0.00002 0.00000 0.02232 0.02224 -1.98622 D17 1.02860 -0.00003 0.00000 -0.01530 -0.01531 1.01329 D18 -0.95922 -0.00034 0.00000 -0.02094 -0.02094 -0.98016 D19 -3.11806 -0.00029 0.00000 -0.02269 -0.02271 -3.14077 D20 1.17731 -0.00060 0.00000 -0.02833 -0.02835 1.14896 D21 -0.99495 -0.00025 0.00000 -0.02148 -0.02144 -1.01639 D22 -2.98276 -0.00056 0.00000 -0.02712 -0.02708 -3.00984 D23 3.11059 0.00009 0.00000 0.00441 0.00444 3.11504 D24 -0.00704 0.00017 0.00000 0.01420 0.01424 0.00719 D25 -0.90789 -0.00016 0.00000 -0.00983 -0.00974 -0.91762 D26 2.25766 -0.00009 0.00000 -0.00004 0.00006 2.25772 D27 1.09278 0.00007 0.00000 0.00413 0.00409 1.09688 D28 -2.02485 0.00015 0.00000 0.01393 0.01389 -2.01097 D29 0.92540 0.00019 0.00001 0.03002 0.03008 0.95548 D30 -2.22268 0.00021 0.00001 0.04181 0.04185 -2.18083 D31 -3.09080 -0.00007 0.00000 0.01819 0.01830 -3.07250 D32 0.04430 -0.00004 0.00001 0.02998 0.03007 0.07437 D33 -1.12129 0.00018 0.00001 0.03215 0.03229 -1.08899 D34 2.01381 0.00020 0.00001 0.04394 0.04407 2.05788 D35 -0.89586 -0.00034 -0.00001 -0.02778 -0.02782 -0.92368 D36 -3.03819 -0.00025 -0.00001 -0.02608 -0.02605 -3.06424 D37 1.14101 -0.00030 -0.00001 -0.03064 -0.03078 1.11022 D38 -0.07802 -0.00019 -0.00001 -0.03558 -0.03557 -0.11358 D39 3.05762 -0.00019 -0.00001 -0.03019 -0.03028 3.02734 D40 3.07034 -0.00022 -0.00001 -0.04789 -0.04779 3.02254 D41 -0.07721 -0.00022 -0.00001 -0.04251 -0.04251 -0.11972 D42 -3.12510 -0.00076 0.00001 -0.13217 -0.13212 3.02597 D43 -0.02338 0.00096 -0.00002 -0.06880 -0.06878 -0.09216 D44 0.00905 -0.00073 0.00001 -0.11863 -0.11867 -0.10961 D45 3.11078 0.00099 -0.00001 -0.05526 -0.05533 3.05544 D46 -3.12979 -0.00069 0.00002 -0.04932 -0.04933 3.10407 D47 -0.02835 0.00069 0.00000 0.01781 0.01777 -0.01058 D48 0.01829 -0.00069 0.00002 -0.05514 -0.05508 -0.03679 D49 3.11973 0.00070 0.00000 0.01200 0.01202 3.13175 D50 -0.09988 0.00039 0.00001 0.02674 0.02673 -0.07314 D51 1.83689 0.00018 0.00000 0.02005 0.02003 1.85692 Item Value Threshold Converged? Maximum Force 0.003389 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.242668 0.001800 NO RMS Displacement 0.041460 0.001200 NO Predicted change in Energy=-2.646939D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.317505 -1.105894 2.095646 2 6 0 1.162698 -1.325576 2.124883 3 6 0 0.387914 1.193657 2.039151 4 6 0 -0.722335 0.172583 2.050951 5 1 0 0.049263 2.247362 1.975488 6 1 0 1.445069 -2.394849 2.162850 7 6 0 1.317282 0.901776 3.217401 8 6 0 1.813002 -0.494991 3.200328 9 16 0 1.778602 -0.542977 0.537752 10 8 0 1.178692 1.019163 0.840584 11 6 0 1.618403 1.817816 4.135624 12 6 0 2.735613 -0.986194 4.036626 13 1 0 2.188019 1.604446 5.029309 14 1 0 1.299343 2.849320 4.073563 15 1 0 3.233094 -0.392113 4.789449 16 1 0 3.079651 -2.008920 4.016595 17 1 0 -1.747366 0.505981 1.992186 18 1 0 -0.972624 -1.968652 2.076235 19 8 0 1.044810 -1.181825 -0.552589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496702 0.000000 3 C 2.405980 2.637077 0.000000 4 C 1.341785 2.409003 1.508437 0.000000 5 H 3.375394 3.745390 1.108618 2.214896 0.000000 6 H 2.184625 1.106580 3.743027 3.361825 4.851134 7 C 2.821631 2.485677 1.528788 2.460156 2.227291 8 C 2.476406 1.506436 2.496145 2.862631 3.483032 9 S 2.671624 1.873708 2.684047 3.009399 3.583810 10 O 2.886114 2.673477 1.446493 2.407403 2.017943 11 C 4.056764 3.759211 2.509756 3.540015 2.704237 12 C 3.619842 2.498800 3.775360 4.152478 4.681949 13 H 4.714867 4.251118 3.514281 4.403522 3.783311 14 H 4.708511 4.609315 2.776825 3.917022 2.515347 15 H 4.513625 3.501115 4.263080 4.843931 5.002198 16 H 4.005767 2.778533 4.627335 4.803937 5.609395 17 H 2.157162 3.441029 2.243774 1.079489 2.502111 18 H 1.083470 2.230585 3.442765 2.155962 4.339260 19 O 2.979063 2.683918 3.576527 3.425732 4.375113 6 7 8 9 10 6 H 0.000000 7 C 3.463546 0.000000 8 C 2.195723 1.482224 0.000000 9 S 2.486286 3.079066 2.663231 0.000000 10 O 3.670806 2.383747 2.874614 1.700553 0.000000 11 C 4.654937 1.331517 2.502344 4.306239 3.418843 12 C 2.675977 2.499444 1.338613 3.654371 4.081683 13 H 4.976236 2.129539 2.809527 4.995311 4.348185 14 H 5.583312 2.127501 3.494395 4.923345 3.717013 15 H 3.755930 2.795678 2.133670 4.496135 4.669668 16 H 2.501434 3.495255 2.136042 3.993002 4.782257 17 H 4.316895 3.324135 3.890729 3.955773 3.186120 18 H 2.456498 3.845164 3.345889 3.459584 3.883559 19 O 3.000873 4.316070 3.891818 1.461308 2.608295 11 12 13 14 15 11 C 0.000000 12 C 3.020005 0.000000 13 H 1.081047 2.827842 0.000000 14 H 1.081504 4.095779 1.803582 0.000000 15 H 2.813983 1.080353 2.266266 3.841715 0.000000 16 H 4.097967 1.079228 3.857073 5.174480 1.798587 17 H 4.200433 5.148147 5.090972 4.371018 5.782407 18 H 5.029100 4.308059 5.610467 5.688937 5.247387 19 O 5.595195 4.894689 6.342540 6.141352 5.826628 16 17 18 19 16 H 0.000000 17 H 5.807156 0.000000 18 H 4.493056 2.594436 0.000000 19 O 5.069724 4.137731 3.405855 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541912 -0.117572 1.711977 2 6 0 0.330465 0.964919 0.700237 3 6 0 -0.393507 -1.455661 -0.055295 4 6 0 0.177685 -1.353358 1.337061 5 1 0 -0.668392 -2.482419 -0.370317 6 1 0 0.644698 1.964089 1.057220 7 6 0 -1.523992 -0.434517 -0.183594 8 6 0 -1.075743 0.935704 0.160724 9 16 0 1.370814 0.437944 -0.766308 10 8 0 0.619556 -1.067730 -1.012142 11 6 0 -2.756125 -0.773823 -0.557300 12 6 0 -1.819392 2.039345 0.016332 13 1 0 -3.592176 -0.088494 -0.554836 14 1 0 -3.027701 -1.771250 -0.875161 15 1 0 -2.816108 2.035145 -0.400443 16 1 0 -1.480915 3.029559 0.280227 17 1 0 0.291394 -2.249161 1.928588 18 1 0 1.000234 0.136930 2.660175 19 8 0 2.733960 0.266264 -0.268531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6718402 0.9793088 0.8630521 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2895752489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo Product Optimisation PM6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 -0.015571 0.001764 0.002446 Ang= -1.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.336071776006E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001387566 -0.001483218 0.000312815 2 6 -0.001194970 -0.002183722 0.001383122 3 6 0.000466534 0.001513880 -0.001137376 4 6 0.000061021 0.001032735 -0.000471284 5 1 0.000261642 -0.000156625 -0.000496249 6 1 -0.000297815 0.000621673 -0.000052186 7 6 0.000616198 0.000206669 -0.001545444 8 6 0.000509631 -0.003566698 0.004038804 9 16 -0.002279304 -0.000066715 -0.003963721 10 8 -0.000022675 -0.000623811 0.000340719 11 6 -0.001403399 0.001624049 0.002160541 12 6 -0.000494989 0.001447091 -0.004074047 13 1 0.002467557 0.000610130 -0.001029992 14 1 -0.001289765 -0.000212783 0.000864911 15 1 -0.000887625 -0.000067731 0.000796604 16 1 -0.000362882 -0.000275235 0.000015739 17 1 -0.000156083 0.000439299 0.000167646 18 1 0.000291306 -0.000352578 -0.000015004 19 8 0.002328051 0.001493591 0.002704400 ------------------------------------------------------------------- Cartesian Forces: Max 0.004074047 RMS 0.001492734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003839848 RMS 0.000826979 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 10 9 12 13 11 14 15 DE= 2.45D-04 DEPred=-2.65D-04 R=-9.26D-01 Trust test=-9.26D-01 RLast= 2.67D-01 DXMaxT set to 7.50D-02 ITU= -1 0 -1 -1 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00354 0.00429 0.00434 0.00447 0.00691 Eigenvalues --- 0.00996 0.01610 0.01811 0.02335 0.04370 Eigenvalues --- 0.04519 0.04579 0.04938 0.05596 0.07444 Eigenvalues --- 0.07748 0.08658 0.10788 0.12381 0.12971 Eigenvalues --- 0.14509 0.14625 0.15964 0.15999 0.16000 Eigenvalues --- 0.16052 0.16063 0.18126 0.20699 0.24334 Eigenvalues --- 0.24929 0.25859 0.27098 0.27607 0.28228 Eigenvalues --- 0.29460 0.29772 0.30503 0.31450 0.32432 Eigenvalues --- 0.37117 0.37139 0.37182 0.37230 0.37231 Eigenvalues --- 0.37400 0.43393 0.53479 0.55007 0.69739 Eigenvalues --- 0.74231 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-1.99133194D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.33290 0.66710 Iteration 1 RMS(Cart)= 0.02556815 RMS(Int)= 0.00110879 Iteration 2 RMS(Cart)= 0.00118014 RMS(Int)= 0.00008126 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00008123 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82836 -0.00117 -0.00207 -0.00042 -0.00246 2.82590 R2 2.53561 0.00201 0.00267 0.00377 0.00648 2.54209 R3 2.04746 0.00010 0.00027 0.00060 0.00087 2.04833 R4 2.09113 -0.00068 -0.00301 0.00150 -0.00151 2.08962 R5 2.84675 -0.00001 0.00304 -0.00428 -0.00124 2.84552 R6 3.54080 0.00153 -0.00150 0.00891 0.00738 3.54817 R7 2.85053 0.00004 -0.00090 0.00227 0.00138 2.85191 R8 2.09498 -0.00020 -0.00101 0.00116 0.00015 2.09513 R9 2.88899 0.00076 0.00323 -0.00129 0.00194 2.89093 R10 2.73348 -0.00029 -0.00243 0.00179 -0.00064 2.73284 R11 2.03994 0.00027 0.00181 -0.00103 0.00078 2.04072 R12 2.80100 0.00222 0.00560 -0.00306 0.00255 2.80354 R13 2.51620 0.00272 0.00072 0.00591 0.00663 2.52283 R14 2.52961 -0.00365 -0.00319 -0.00777 -0.01096 2.51865 R15 3.21358 -0.00036 0.01088 -0.01108 -0.00025 3.21333 R16 2.76147 -0.00384 -0.00994 0.00586 -0.00408 2.75739 R17 2.04288 0.00033 0.00107 -0.00029 0.00078 2.04366 R18 2.04375 0.00013 0.00000 0.00076 0.00076 2.04451 R19 2.04157 0.00011 0.00157 -0.00164 -0.00006 2.04151 R20 2.03945 0.00014 0.00135 -0.00132 0.00003 2.03947 A1 2.02516 -0.00002 -0.00117 0.00230 0.00117 2.02632 A2 2.07311 -0.00044 -0.00252 -0.00031 -0.00285 2.07027 A3 2.18425 0.00046 0.00365 -0.00203 0.00160 2.18585 A4 1.97671 -0.00003 0.00521 -0.00622 -0.00098 1.97574 A5 1.93900 0.00017 -0.00585 0.00889 0.00304 1.94205 A6 1.82062 -0.00018 -0.00127 0.00039 -0.00090 1.81972 A7 1.98026 -0.00003 -0.00383 0.00629 0.00242 1.98268 A8 1.92706 0.00033 -0.00097 0.00204 0.00103 1.92809 A9 1.80547 -0.00028 0.00714 -0.01251 -0.00531 1.80016 A10 2.00313 0.00028 0.00043 0.00130 0.00180 2.00493 A11 1.88828 -0.00007 0.00540 -0.00703 -0.00163 1.88664 A12 1.90414 -0.00026 0.00448 -0.00590 -0.00146 1.90268 A13 1.99481 0.00007 0.00322 -0.00229 0.00094 1.99576 A14 1.80706 -0.00014 -0.00281 0.00211 -0.00074 1.80632 A15 1.85797 0.00009 -0.01226 0.01317 0.00099 1.85896 A16 2.00773 0.00014 0.00363 -0.00427 -0.00061 2.00712 A17 2.19269 0.00030 0.00172 0.00022 0.00194 2.19464 A18 2.08221 -0.00044 -0.00517 0.00381 -0.00136 2.08085 A19 1.95449 -0.00052 -0.00227 0.00206 -0.00004 1.95445 A20 2.13840 -0.00030 -0.00145 0.00092 -0.00060 2.13780 A21 2.19028 0.00082 0.00372 -0.00304 0.00060 2.19088 A22 1.96429 0.00027 0.00343 -0.00215 0.00140 1.96569 A23 2.14268 -0.00095 -0.00669 0.00537 -0.00140 2.14128 A24 2.17621 0.00068 0.00325 -0.00323 -0.00006 2.17616 A25 1.68794 0.00011 -0.00050 0.00012 -0.00032 1.68762 A26 1.85914 0.00020 0.00539 -0.00241 0.00295 1.86209 A27 1.93619 0.00019 -0.00463 0.01215 0.00748 1.94368 A28 2.03894 0.00052 -0.00103 0.00357 0.00270 2.04164 A29 2.15731 0.00007 0.00113 -0.00074 0.00068 2.15799 A30 2.15301 0.00008 0.00136 -0.00026 0.00138 2.15439 A31 1.97266 -0.00014 -0.00275 0.00060 -0.00186 1.97080 A32 2.15428 -0.00006 0.00042 -0.00020 0.00049 2.15478 A33 2.16019 -0.00023 0.00093 -0.00149 -0.00028 2.15991 A34 1.96844 0.00031 -0.00158 0.00136 0.00006 1.96850 D1 3.14017 0.00016 0.00033 -0.00213 -0.00175 3.13842 D2 0.88747 0.00009 0.00628 -0.01324 -0.00691 0.88056 D3 -1.04694 0.00043 0.00117 -0.00277 -0.00161 -1.04855 D4 -0.03867 0.00000 -0.00067 -0.00313 -0.00378 -0.04245 D5 -2.29138 -0.00007 0.00527 -0.01424 -0.00894 -2.30031 D6 2.05740 0.00027 0.00016 -0.00378 -0.00364 2.05376 D7 -0.00145 -0.00004 -0.00424 0.00922 0.00500 0.00354 D8 3.10393 -0.00011 0.00267 0.00145 0.00409 3.10801 D9 -3.10312 0.00016 -0.00299 0.01024 0.00729 -3.09583 D10 0.00227 0.00008 0.00391 0.00248 0.00638 0.00864 D11 -0.78939 -0.00011 -0.01798 0.02494 0.00700 -0.78239 D12 2.35286 0.00013 -0.01457 0.03206 0.01749 2.37035 D13 -3.04020 -0.00018 -0.01690 0.02046 0.00363 -3.03657 D14 0.10205 0.00005 -0.01349 0.02758 0.01412 0.11617 D15 1.15472 -0.00038 -0.01825 0.02266 0.00450 1.15922 D16 -1.98622 -0.00015 -0.01484 0.02978 0.01499 -1.97123 D17 1.01329 0.00000 0.01021 -0.01361 -0.00339 1.00990 D18 -0.98016 -0.00029 0.01397 -0.02608 -0.01211 -0.99227 D19 -3.14077 0.00003 0.01515 -0.01970 -0.00455 3.13787 D20 1.14896 -0.00026 0.01891 -0.03218 -0.01327 1.13570 D21 -1.01639 -0.00001 0.01430 -0.01854 -0.00427 -1.02065 D22 -3.00984 -0.00030 0.01807 -0.03102 -0.01298 -3.02282 D23 3.11504 -0.00032 -0.00296 -0.00059 -0.00357 3.11146 D24 0.00719 -0.00027 -0.00950 0.00672 -0.00280 0.00439 D25 -0.91762 -0.00007 0.00649 -0.00870 -0.00226 -0.91989 D26 2.25772 -0.00002 -0.00004 -0.00139 -0.00149 2.25623 D27 1.09688 -0.00014 -0.00273 -0.00003 -0.00274 1.09414 D28 -2.01097 -0.00009 -0.00926 0.00727 -0.00196 -2.01293 D29 0.95548 -0.00021 -0.02007 0.02327 0.00317 0.95865 D30 -2.18083 -0.00026 -0.02792 0.03667 0.00873 -2.17210 D31 -3.07250 0.00016 -0.01221 0.01724 0.00496 -3.06754 D32 0.07437 0.00011 -0.02006 0.03064 0.01052 0.08489 D33 -1.08899 0.00009 -0.02154 0.02681 0.00517 -1.08382 D34 2.05788 0.00003 -0.02940 0.04021 0.01073 2.06861 D35 -0.92368 0.00026 0.01856 -0.02260 -0.00403 -0.92770 D36 -3.06424 0.00015 0.01738 -0.02233 -0.00498 -3.06922 D37 1.11022 0.00009 0.02054 -0.02677 -0.00614 1.10408 D38 -0.11358 -0.00007 0.02373 -0.02993 -0.00622 -0.11980 D39 3.02734 -0.00031 0.02020 -0.03720 -0.01696 3.01038 D40 3.02254 -0.00002 0.03188 -0.04379 -0.01198 3.01056 D41 -0.11972 -0.00026 0.02836 -0.05107 -0.02272 -0.14244 D42 3.02597 0.00234 0.08813 0.02111 0.10921 3.13518 D43 -0.09216 0.00136 0.04588 0.04356 0.08941 -0.00275 D44 -0.10961 0.00229 0.07916 0.03635 0.11555 0.00593 D45 3.05544 0.00130 0.03691 0.05880 0.09574 -3.13200 D46 3.10407 0.00086 0.03291 0.00990 0.04283 -3.13629 D47 -0.01058 -0.00042 -0.01186 0.02573 0.01390 0.00332 D48 -0.03679 0.00113 0.03674 0.01790 0.05461 0.01782 D49 3.13175 -0.00015 -0.00802 0.03372 0.02567 -3.12576 D50 -0.07314 0.00007 -0.01783 0.02355 0.00573 -0.06741 D51 1.85692 0.00038 -0.01336 0.02422 0.01089 1.86781 Item Value Threshold Converged? Maximum Force 0.003840 0.000450 NO RMS Force 0.000827 0.000300 NO Maximum Displacement 0.137517 0.001800 NO RMS Displacement 0.025559 0.001200 NO Predicted change in Energy=-5.015593D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.322186 -1.103514 2.096040 2 6 0 1.155516 -1.330028 2.132218 3 6 0 0.391993 1.196366 2.035960 4 6 0 -0.723242 0.179676 2.049348 5 1 0 0.059946 2.251935 1.967197 6 1 0 1.431343 -2.400070 2.173215 7 6 0 1.317537 0.902046 3.217941 8 6 0 1.809744 -0.497414 3.202788 9 16 0 1.781974 -0.550825 0.542935 10 8 0 1.182698 1.012688 0.839127 11 6 0 1.613856 1.818671 4.142219 12 6 0 2.737769 -0.983967 4.026455 13 1 0 2.260790 1.629418 4.987924 14 1 0 1.228180 2.829346 4.124647 15 1 0 3.211680 -0.399459 4.801600 16 1 0 3.095107 -2.001783 3.992926 17 1 0 -1.746712 0.518935 1.989340 18 1 0 -0.979076 -1.965373 2.071616 19 8 0 1.064710 -1.196535 -0.551464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495400 0.000000 3 C 2.408965 2.641003 0.000000 4 C 1.345215 2.411598 1.509167 0.000000 5 H 3.379596 3.749395 1.108697 2.216843 0.000000 6 H 2.182172 1.105781 3.746123 3.363431 4.854310 7 C 2.823053 2.487408 1.529816 2.460124 2.228923 8 C 2.477373 1.505782 2.498078 2.864419 3.485311 9 S 2.673030 1.877612 2.685861 3.013141 3.584601 10 O 2.884930 2.676031 1.446155 2.406481 2.017139 11 C 4.058851 3.763573 2.513273 3.539554 2.707965 12 C 3.619961 2.492271 3.770754 4.152302 4.677856 13 H 4.743804 4.258522 3.520515 4.431865 3.788935 14 H 4.688952 4.612531 2.780008 3.890458 2.520468 15 H 4.505991 3.495621 4.259819 4.836724 4.999715 16 H 4.010356 2.770470 4.622196 4.807915 5.604453 17 H 2.161712 3.444126 2.243912 1.079902 2.503556 18 H 1.083929 2.227963 3.446403 2.160366 4.344670 19 O 2.990219 2.688533 3.587936 3.443102 4.386930 6 7 8 9 10 6 H 0.000000 7 C 3.465310 0.000000 8 C 2.196203 1.483572 0.000000 9 S 2.490073 3.079316 2.660534 0.000000 10 O 3.672673 2.385200 2.874106 1.700421 0.000000 11 C 4.659191 1.335026 2.507020 4.312495 3.427233 12 C 2.673312 2.495555 1.332813 3.638140 4.069882 13 H 4.984711 2.133456 2.813106 4.973997 4.330722 14 H 5.585351 2.131803 3.500767 4.955895 3.754591 15 H 3.752393 2.790997 2.128666 4.494797 4.670345 16 H 2.497617 3.491787 2.130634 3.966363 4.763485 17 H 4.319077 3.323531 3.892788 3.960820 3.185628 18 H 2.451408 3.848452 3.348428 3.458498 3.880869 19 O 3.001131 4.321617 3.890790 1.459150 2.613107 11 12 13 14 15 11 C 0.000000 12 C 3.021814 0.000000 13 H 1.081460 2.825192 0.000000 14 H 1.081906 4.102421 1.803152 0.000000 15 H 2.812103 1.080320 2.248389 3.849379 0.000000 16 H 4.100276 1.079243 3.856388 5.180982 1.798607 17 H 4.197335 5.149672 5.126866 4.329840 5.773898 18 H 5.032860 4.312713 5.650142 5.663589 5.240929 19 O 5.605683 4.878694 6.332569 6.172556 5.822379 16 17 18 19 16 H 0.000000 17 H 5.814773 0.000000 18 H 4.504634 2.601503 0.000000 19 O 5.042064 4.159640 3.413022 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.540097 -0.143759 1.713152 2 6 0 0.334914 0.953606 0.718210 3 6 0 -0.404433 -1.455082 -0.073298 4 6 0 0.164893 -1.374968 1.322064 5 1 0 -0.685139 -2.475213 -0.404580 6 1 0 0.656172 1.944277 1.089850 7 6 0 -1.527966 -0.423173 -0.188076 8 6 0 -1.068336 0.940611 0.172224 9 16 0 1.372658 0.438377 -0.759306 10 8 0 0.614140 -1.060796 -1.021145 11 6 0 -2.767686 -0.751221 -0.559254 12 6 0 -1.793792 2.048994 0.025280 13 1 0 -3.577006 -0.038569 -0.641008 14 1 0 -3.068443 -1.760544 -0.806910 15 1 0 -2.802878 2.053627 -0.360483 16 1 0 -1.438951 3.036020 0.279511 17 1 0 0.269428 -2.280162 1.901619 18 1 0 1.004758 0.096418 2.662524 19 8 0 2.737532 0.265804 -0.273037 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6697738 0.9793564 0.8623947 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2036894863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo Product Optimisation PM6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.004996 0.000033 0.003230 Ang= -0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340109206683E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000213973 0.002475908 0.000175112 2 6 -0.001119011 -0.001048642 -0.000512877 3 6 -0.001086434 -0.000150796 0.000570837 4 6 0.001315067 -0.002393262 -0.000686218 5 1 0.000268254 -0.000337161 -0.000359573 6 1 -0.000027893 0.000416268 -0.000035381 7 6 0.000332072 0.003178294 0.001832349 8 6 -0.002311581 0.001022500 -0.001941066 9 16 -0.001284724 0.000105640 -0.002212775 10 8 0.000129905 -0.000684162 0.000647881 11 6 -0.001048854 -0.001311324 -0.001790454 12 6 0.003051023 -0.001748365 0.002023852 13 1 -0.000108124 -0.000179034 -0.000066307 14 1 0.000307849 -0.000262586 -0.000323508 15 1 0.000453569 0.000278223 0.000133247 16 1 -0.000236559 -0.000608201 0.000402999 17 1 0.000191247 -0.000020476 0.000120651 18 1 0.000154619 0.000197399 0.000160087 19 8 0.001233547 0.001069776 0.001861146 ------------------------------------------------------------------- Cartesian Forces: Max 0.003178294 RMS 0.001184104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004616331 RMS 0.000700090 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 10 9 12 13 11 14 15 16 DE= -4.04D-04 DEPred=-5.02D-04 R= 8.05D-01 TightC=F SS= 1.41D+00 RLast= 2.28D-01 DXNew= 1.2613D-01 6.8304D-01 Trust test= 8.05D-01 RLast= 2.28D-01 DXMaxT set to 1.26D-01 ITU= 1 -1 0 -1 -1 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00337 0.00426 0.00439 0.00447 0.00687 Eigenvalues --- 0.01053 0.01757 0.01884 0.01993 0.04366 Eigenvalues --- 0.04507 0.04543 0.04973 0.05560 0.07484 Eigenvalues --- 0.07750 0.08626 0.10784 0.12452 0.13188 Eigenvalues --- 0.14479 0.14632 0.15958 0.15999 0.16000 Eigenvalues --- 0.16038 0.16055 0.18160 0.20667 0.24736 Eigenvalues --- 0.25011 0.26842 0.27462 0.27742 0.28735 Eigenvalues --- 0.29461 0.30042 0.30686 0.31516 0.32799 Eigenvalues --- 0.37117 0.37145 0.37194 0.37229 0.37230 Eigenvalues --- 0.37708 0.50189 0.52391 0.57009 0.72481 Eigenvalues --- 0.79964 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-7.22882423D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65937 0.12371 0.21692 Iteration 1 RMS(Cart)= 0.00663554 RMS(Int)= 0.00006300 Iteration 2 RMS(Cart)= 0.00006282 RMS(Int)= 0.00002367 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82590 -0.00061 0.00016 -0.00313 -0.00295 2.82295 R2 2.54209 -0.00236 -0.00134 -0.00422 -0.00554 2.53655 R3 2.04833 -0.00025 -0.00021 -0.00002 -0.00022 2.04810 R4 2.08962 -0.00041 -0.00046 -0.00121 -0.00168 2.08794 R5 2.84552 0.00055 0.00141 -0.00053 0.00088 2.84640 R6 3.54817 0.00045 -0.00300 0.00609 0.00308 3.55125 R7 2.85191 -0.00046 -0.00076 -0.00026 -0.00101 2.85090 R8 2.09513 -0.00038 -0.00038 -0.00038 -0.00076 2.09437 R9 2.89093 -0.00029 0.00039 0.00013 0.00051 2.89144 R10 2.73284 -0.00060 -0.00057 -0.00116 -0.00173 2.73111 R11 2.04072 -0.00019 0.00032 -0.00040 -0.00008 2.04064 R12 2.80354 0.00116 0.00095 0.00273 0.00368 2.80722 R13 2.52283 -0.00290 -0.00202 -0.00105 -0.00308 2.51976 R14 2.51865 0.00462 0.00270 0.00362 0.00631 2.52497 R15 3.21333 -0.00090 0.00362 -0.00364 -0.00003 3.21330 R16 2.75739 -0.00248 -0.00184 -0.00324 -0.00509 2.75231 R17 2.04366 -0.00009 0.00008 0.00011 0.00019 2.04385 R18 2.04451 -0.00035 -0.00026 -0.00008 -0.00034 2.04416 R19 2.04151 0.00045 0.00053 0.00031 0.00084 2.04235 R20 2.03947 0.00048 0.00043 0.00047 0.00090 2.04038 A1 2.02632 0.00033 -0.00078 0.00193 0.00118 2.02750 A2 2.07027 -0.00018 0.00015 -0.00132 -0.00118 2.06908 A3 2.18585 -0.00016 0.00064 -0.00048 0.00015 2.18600 A4 1.97574 0.00019 0.00203 -0.00148 0.00057 1.97631 A5 1.94205 0.00009 -0.00294 0.00266 -0.00027 1.94177 A6 1.81972 -0.00013 -0.00011 0.00095 0.00084 1.82055 A7 1.98268 -0.00020 -0.00207 0.00243 0.00034 1.98303 A8 1.92809 0.00009 -0.00067 0.00059 -0.00010 1.92799 A9 1.80016 -0.00005 0.00413 -0.00568 -0.00153 1.79863 A10 2.00493 0.00026 -0.00047 0.00141 0.00095 2.00588 A11 1.88664 0.00022 0.00231 0.00011 0.00242 1.88907 A12 1.90268 -0.00023 0.00195 -0.00267 -0.00073 1.90195 A13 1.99576 -0.00015 0.00073 0.00058 0.00129 1.99705 A14 1.80632 -0.00020 -0.00066 -0.00165 -0.00232 1.80399 A15 1.85896 0.00005 -0.00433 0.00200 -0.00228 1.85668 A16 2.00712 0.00041 0.00139 0.00019 0.00159 2.00870 A17 2.19464 -0.00017 -0.00010 0.00026 0.00013 2.19476 A18 2.08085 -0.00024 -0.00122 -0.00013 -0.00138 2.07947 A19 1.95445 -0.00027 -0.00073 -0.00028 -0.00092 1.95353 A20 2.13780 -0.00031 -0.00026 -0.00061 -0.00090 2.13690 A21 2.19088 0.00059 0.00100 0.00082 0.00180 2.19268 A22 1.96569 -0.00054 0.00064 -0.00128 -0.00058 1.96511 A23 2.14128 -0.00035 -0.00170 0.00006 -0.00167 2.13961 A24 2.17616 0.00089 0.00108 0.00113 0.00217 2.17833 A25 1.68762 -0.00028 -0.00006 -0.00045 -0.00047 1.68715 A26 1.86209 0.00002 0.00075 0.00052 0.00126 1.86336 A27 1.94368 -0.00014 -0.00406 0.00591 0.00184 1.94551 A28 2.04164 0.00034 -0.00126 0.00147 0.00028 2.04192 A29 2.15799 -0.00012 0.00014 -0.00029 -0.00009 2.15790 A30 2.15439 -0.00011 -0.00003 0.00014 0.00016 2.15455 A31 1.97080 0.00024 -0.00026 0.00014 -0.00007 1.97073 A32 2.15478 0.00005 -0.00003 0.00036 0.00038 2.15516 A33 2.15991 0.00002 0.00040 -0.00041 0.00003 2.15994 A34 1.96850 -0.00007 -0.00053 0.00005 -0.00043 1.96807 D1 3.13842 0.00017 0.00070 0.00378 0.00450 -3.14026 D2 0.88056 0.00021 0.00439 -0.00064 0.00378 0.88434 D3 -1.04855 0.00030 0.00093 0.00431 0.00523 -1.04333 D4 -0.04245 0.00003 0.00107 0.00746 0.00854 -0.03392 D5 -2.30031 0.00006 0.00476 0.00303 0.00781 -2.29250 D6 2.05376 0.00015 0.00129 0.00798 0.00926 2.06302 D7 0.00354 -0.00019 -0.00308 -0.00276 -0.00583 -0.00229 D8 3.10801 -0.00015 -0.00052 0.00741 0.00688 3.11489 D9 -3.09583 -0.00004 -0.00346 -0.00669 -0.01014 -3.10597 D10 0.00864 0.00000 -0.00090 0.00347 0.00257 0.01122 D11 -0.78239 0.00018 -0.00823 0.00726 -0.00097 -0.78336 D12 2.37035 0.00016 -0.01070 0.01512 0.00441 2.37476 D13 -3.03657 0.00001 -0.00673 0.00488 -0.00181 -3.03839 D14 0.11617 -0.00001 -0.00920 0.01275 0.00356 0.11973 D15 1.15922 0.00004 -0.00747 0.00653 -0.00090 1.15832 D16 -1.97123 0.00002 -0.00993 0.01439 0.00447 -1.96675 D17 1.00990 -0.00038 0.00448 -0.00603 -0.00156 1.00834 D18 -0.99227 -0.00013 0.00867 -0.01236 -0.00370 -0.99597 D19 3.13787 -0.00019 0.00647 -0.00691 -0.00043 3.13743 D20 1.13570 0.00006 0.01067 -0.01324 -0.00257 1.13313 D21 -1.02065 -0.00041 0.00610 -0.00705 -0.00097 -1.02163 D22 -3.02282 -0.00016 0.01030 -0.01339 -0.00311 -3.02593 D23 3.11146 -0.00023 0.00025 0.00053 0.00077 3.11223 D24 0.00439 -0.00027 -0.00213 -0.00894 -0.01107 -0.00668 D25 -0.91989 -0.00004 0.00288 0.00253 0.00539 -0.91450 D26 2.25623 -0.00008 0.00050 -0.00693 -0.00645 2.24978 D27 1.09414 0.00002 0.00004 0.00355 0.00361 1.09775 D28 -2.01293 -0.00002 -0.00234 -0.00591 -0.00823 -2.02116 D29 0.95865 -0.00040 -0.00760 0.00263 -0.00499 0.95367 D30 -2.17210 -0.00030 -0.01205 0.00862 -0.00344 -2.17554 D31 -3.06754 0.00001 -0.00566 0.00509 -0.00059 -3.06812 D32 0.08489 0.00012 -0.01011 0.01108 0.00096 0.08585 D33 -1.08382 -0.00028 -0.00877 0.00464 -0.00416 -1.08798 D34 2.06861 -0.00017 -0.01321 0.01063 -0.00261 2.06600 D35 -0.92770 0.00035 0.00741 -0.00548 0.00193 -0.92577 D36 -3.06922 0.00027 0.00735 -0.00486 0.00249 -3.06672 D37 1.10408 0.00052 0.00877 -0.00562 0.00319 1.10727 D38 -0.11980 0.00011 0.00983 -0.00739 0.00245 -0.11735 D39 3.01038 0.00012 0.01234 -0.01545 -0.00310 3.00728 D40 3.01056 -0.00001 0.01445 -0.01361 0.00082 3.01138 D41 -0.14244 0.00000 0.01696 -0.02167 -0.00472 -0.14717 D42 3.13518 -0.00015 -0.00854 0.00191 -0.00664 3.12854 D43 -0.00275 -0.00035 -0.01554 0.00700 -0.00854 -0.01129 D44 0.00593 -0.00002 -0.01362 0.00875 -0.00485 0.00108 D45 -3.13200 -0.00023 -0.02061 0.01384 -0.00676 -3.13875 D46 -3.13629 -0.00026 -0.00389 -0.01864 -0.02252 3.12438 D47 0.00332 -0.00050 -0.00859 -0.01922 -0.02780 -0.02448 D48 0.01782 -0.00027 -0.00665 -0.00979 -0.01646 0.00137 D49 -3.12576 -0.00051 -0.01135 -0.01037 -0.02173 3.13569 D50 -0.06741 0.00006 -0.00775 0.00700 -0.00076 -0.06817 D51 1.86781 -0.00008 -0.00805 0.00899 0.00093 1.86874 Item Value Threshold Converged? Maximum Force 0.004616 0.000450 NO RMS Force 0.000700 0.000300 NO Maximum Displacement 0.036192 0.001800 NO RMS Displacement 0.006634 0.001200 NO Predicted change in Energy=-6.968749D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.322216 -1.102750 2.095783 2 6 0 1.153797 -1.329950 2.132151 3 6 0 0.389545 1.196169 2.037050 4 6 0 -0.723032 0.177316 2.045742 5 1 0 0.056554 2.250882 1.966232 6 1 0 1.429371 -2.399203 2.171441 7 6 0 1.316207 0.903313 3.218869 8 6 0 1.808041 -0.498346 3.204153 9 16 0 1.783538 -0.547028 0.544067 10 8 0 1.182843 1.015480 0.842583 11 6 0 1.611092 1.820377 4.140815 12 6 0 2.741153 -0.987916 4.025697 13 1 0 2.253895 1.631278 4.989825 14 1 0 1.230170 2.832558 4.118115 15 1 0 3.230832 -0.400414 4.789311 16 1 0 3.082493 -2.012021 4.003476 17 1 0 -1.746895 0.516172 1.991127 18 1 0 -0.978715 -1.964915 2.077788 19 8 0 1.072955 -1.190890 -0.552193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493840 0.000000 3 C 2.407298 2.640910 0.000000 4 C 1.342283 2.408693 1.508631 0.000000 5 H 3.377439 3.748844 1.108295 2.216699 0.000000 6 H 2.180498 1.104892 3.745130 3.359626 4.852837 7 C 2.823126 2.488935 1.530086 2.462071 2.229746 8 C 2.476243 1.506250 2.499128 2.864396 3.486891 9 S 2.674107 1.879242 2.685321 3.010415 3.582363 10 O 2.884894 2.676728 1.445241 2.404677 2.014282 11 C 4.057647 3.764095 2.511501 3.540779 2.707533 12 C 3.622428 2.494434 3.775580 4.156749 4.683832 13 H 4.742017 4.259740 3.519091 4.432124 3.788711 14 H 4.688963 4.612631 2.777634 3.893590 2.519191 15 H 4.513592 3.498373 4.265786 4.847059 5.007513 16 H 4.007257 2.772534 4.627232 4.807071 5.610616 17 H 2.159067 3.441231 2.242517 1.079862 2.502452 18 H 1.083810 2.225701 3.444742 2.157673 4.342484 19 O 2.994336 2.689158 3.587378 3.441922 4.384214 6 7 8 9 10 6 H 0.000000 7 C 3.466486 0.000000 8 C 2.196166 1.485519 0.000000 9 S 2.490850 3.078385 2.660645 0.000000 10 O 3.672424 2.382667 2.873945 1.700406 0.000000 11 C 4.660076 1.333397 2.508506 4.309402 3.421928 12 C 2.674092 2.501637 1.336155 3.637740 4.071135 13 H 4.986773 2.132012 2.814730 4.973029 4.327352 14 H 5.585745 2.130266 3.502026 4.949913 3.746081 15 H 3.754153 2.798532 2.132288 4.487567 4.666442 16 H 2.497814 3.497791 2.134093 3.975047 4.771339 17 H 4.315158 3.322623 3.890790 3.960850 3.186193 18 H 2.448725 3.846487 3.344478 3.463054 3.883403 19 O 3.000872 4.320389 3.889744 1.456458 2.612575 11 12 13 14 15 11 C 0.000000 12 C 3.029323 0.000000 13 H 1.081560 2.833220 0.000000 14 H 1.081725 4.109457 1.803044 0.000000 15 H 2.824185 1.080764 2.263268 3.860734 0.000000 16 H 4.107451 1.079721 3.864334 5.187889 1.799116 17 H 4.195019 5.152119 5.122691 4.330431 5.783401 18 H 5.029077 4.311182 5.644672 5.661966 5.245980 19 O 5.601932 4.876593 6.330340 6.166411 5.814890 16 17 18 19 16 H 0.000000 17 H 5.810705 0.000000 18 H 4.494875 2.598732 0.000000 19 O 5.046446 4.163423 3.424217 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.538643 -0.143182 1.714351 2 6 0 0.334897 0.953256 0.720436 3 6 0 -0.403791 -1.455907 -0.069928 4 6 0 0.168365 -1.372763 1.323518 5 1 0 -0.681519 -2.476568 -0.400740 6 1 0 0.656783 1.943045 1.091237 7 6 0 -1.527981 -0.424712 -0.188239 8 6 0 -1.068575 0.940828 0.173717 9 16 0 1.371553 0.437098 -0.759590 10 8 0 0.612176 -1.061989 -1.019327 11 6 0 -2.764961 -0.754835 -0.560860 12 6 0 -1.791870 2.054039 0.022338 13 1 0 -3.576657 -0.044402 -0.639640 14 1 0 -3.061943 -1.763516 -0.814813 15 1 0 -2.793866 2.063570 -0.382586 16 1 0 -1.442654 3.038299 0.296343 17 1 0 0.267657 -2.276580 1.906062 18 1 0 0.996252 0.099209 2.666446 19 8 0 2.735666 0.267367 -0.278282 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6665856 0.9801928 0.8628629 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2070261473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo Product Optimisation PM6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000434 0.000000 -0.000082 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340760880245E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024182 -0.000886672 0.000220349 2 6 -0.000119992 -0.000563405 0.000014244 3 6 -0.000516343 0.000038776 0.000183661 4 6 -0.000228420 0.001006236 0.000367293 5 1 0.000065155 -0.000096505 -0.000067950 6 1 0.000147502 0.000048950 -0.000029870 7 6 0.000222504 0.000419476 0.000537397 8 6 0.000595091 0.000319304 0.000255018 9 16 -0.000135335 0.000914531 -0.000294661 10 8 0.000564230 -0.000859052 -0.000202212 11 6 -0.000287801 -0.000304169 -0.000393018 12 6 -0.000224092 0.000030788 -0.000171454 13 1 0.000026803 -0.000101599 -0.000091988 14 1 0.000094992 -0.000155621 -0.000151394 15 1 -0.000141697 0.000091171 0.000003732 16 1 -0.000068700 -0.000045418 -0.000124100 17 1 -0.000007248 0.000076467 -0.000215683 18 1 -0.000044638 -0.000031692 -0.000088656 19 8 0.000082172 0.000098437 0.000249291 ------------------------------------------------------------------- Cartesian Forces: Max 0.001006236 RMS 0.000336770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000898505 RMS 0.000186517 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 10 9 12 13 11 14 15 16 17 DE= -6.52D-05 DEPred=-6.97D-05 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 5.80D-02 DXNew= 2.1213D-01 1.7404D-01 Trust test= 9.35D-01 RLast= 5.80D-02 DXMaxT set to 1.74D-01 ITU= 1 1 -1 0 -1 -1 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00360 0.00428 0.00447 0.00482 0.00689 Eigenvalues --- 0.01035 0.01810 0.01856 0.02009 0.04355 Eigenvalues --- 0.04489 0.04562 0.04913 0.05660 0.07472 Eigenvalues --- 0.07779 0.08574 0.10763 0.12465 0.13159 Eigenvalues --- 0.14463 0.14688 0.15955 0.16000 0.16001 Eigenvalues --- 0.16044 0.16055 0.18177 0.20603 0.24670 Eigenvalues --- 0.25005 0.27180 0.27457 0.27835 0.28575 Eigenvalues --- 0.29533 0.30105 0.30652 0.31455 0.32785 Eigenvalues --- 0.37119 0.37134 0.37189 0.37216 0.37230 Eigenvalues --- 0.37556 0.48207 0.51267 0.61465 0.72119 Eigenvalues --- 0.78322 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-6.26672463D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82253 0.09228 0.02163 0.06356 Iteration 1 RMS(Cart)= 0.00398459 RMS(Int)= 0.00001732 Iteration 2 RMS(Cart)= 0.00001594 RMS(Int)= 0.00000957 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82295 0.00030 0.00054 0.00015 0.00069 2.82364 R2 2.53655 0.00090 0.00069 0.00026 0.00095 2.53750 R3 2.04810 0.00005 -0.00001 -0.00001 -0.00002 2.04808 R4 2.08794 -0.00001 0.00014 -0.00025 -0.00011 2.08783 R5 2.84640 0.00017 0.00024 0.00057 0.00081 2.84721 R6 3.55125 0.00030 -0.00132 0.00194 0.00062 3.55187 R7 2.85090 -0.00015 -0.00002 -0.00053 -0.00054 2.85035 R8 2.09437 -0.00011 0.00003 -0.00043 -0.00040 2.09397 R9 2.89144 -0.00001 0.00005 -0.00007 -0.00002 2.89142 R10 2.73111 0.00029 0.00013 0.00029 0.00042 2.73153 R11 2.04064 0.00004 0.00012 -0.00018 -0.00007 2.04058 R12 2.80722 -0.00010 -0.00034 0.00090 0.00056 2.80778 R13 2.51976 -0.00086 0.00005 -0.00158 -0.00153 2.51822 R14 2.52497 -0.00051 -0.00049 -0.00018 -0.00067 2.52430 R15 3.21330 -0.00076 0.00106 -0.00267 -0.00162 3.21168 R16 2.75231 -0.00027 0.00030 -0.00128 -0.00097 2.75133 R17 2.04385 -0.00004 0.00000 -0.00004 -0.00004 2.04381 R18 2.04416 -0.00018 0.00000 -0.00041 -0.00041 2.04375 R19 2.04235 -0.00001 0.00001 0.00001 0.00002 2.04236 R20 2.04038 0.00002 -0.00003 0.00016 0.00012 2.04050 A1 2.02750 -0.00020 -0.00042 0.00023 -0.00018 2.02732 A2 2.06908 0.00012 0.00021 -0.00004 0.00015 2.06923 A3 2.18600 0.00008 0.00018 -0.00043 -0.00027 2.18573 A4 1.97631 0.00001 0.00048 0.00037 0.00086 1.97716 A5 1.94177 0.00002 -0.00077 0.00049 -0.00027 1.94150 A6 1.82055 0.00012 -0.00019 0.00116 0.00096 1.82152 A7 1.98303 0.00005 -0.00063 0.00075 0.00011 1.98314 A8 1.92799 0.00005 -0.00016 -0.00044 -0.00061 1.92738 A9 1.79863 -0.00026 0.00140 -0.00261 -0.00120 1.79743 A10 2.00588 -0.00010 -0.00028 0.00076 0.00048 2.00636 A11 1.88907 0.00015 0.00022 0.00026 0.00049 1.88956 A12 1.90195 0.00012 0.00068 -0.00010 0.00058 1.90253 A13 1.99705 0.00003 0.00000 0.00071 0.00070 1.99775 A14 1.80399 0.00004 0.00021 -0.00148 -0.00128 1.80272 A15 1.85668 -0.00026 -0.00085 -0.00036 -0.00120 1.85548 A16 2.00870 -0.00009 0.00012 -0.00009 0.00002 2.00873 A17 2.19476 0.00012 -0.00002 0.00013 0.00006 2.19482 A18 2.07947 -0.00003 -0.00013 -0.00034 -0.00051 2.07896 A19 1.95353 0.00004 -0.00005 -0.00016 -0.00018 1.95335 A20 2.13690 -0.00004 0.00007 -0.00019 -0.00013 2.13677 A21 2.19268 0.00000 -0.00002 0.00038 0.00036 2.19304 A22 1.96511 0.00005 0.00031 -0.00019 0.00014 1.96525 A23 2.13961 -0.00014 -0.00022 -0.00044 -0.00067 2.13894 A24 2.17833 0.00009 -0.00007 0.00069 0.00061 2.17894 A25 1.68715 0.00007 0.00006 -0.00018 -0.00010 1.68705 A26 1.86336 -0.00010 0.00004 -0.00068 -0.00065 1.86271 A27 1.94551 0.00001 -0.00140 0.00143 0.00002 1.94554 A28 2.04192 0.00021 -0.00038 0.00123 0.00087 2.04279 A29 2.15790 -0.00010 0.00007 -0.00065 -0.00057 2.15733 A30 2.15455 -0.00007 -0.00002 -0.00038 -0.00038 2.15417 A31 1.97073 0.00016 -0.00009 0.00103 0.00095 1.97168 A32 2.15516 -0.00010 -0.00007 -0.00054 -0.00060 2.15456 A33 2.15994 -0.00010 0.00011 -0.00077 -0.00065 2.15930 A34 1.96807 0.00020 -0.00008 0.00131 0.00124 1.96931 D1 -3.14026 0.00004 -0.00062 0.00113 0.00052 -3.13974 D2 0.88434 -0.00005 0.00052 -0.00066 -0.00013 0.88420 D3 -1.04333 0.00018 -0.00068 0.00155 0.00087 -1.04246 D4 -0.03392 -0.00006 -0.00126 -0.00600 -0.00726 -0.04117 D5 -2.29250 -0.00015 -0.00012 -0.00779 -0.00791 -2.30041 D6 2.06302 0.00008 -0.00132 -0.00559 -0.00691 2.05611 D7 -0.00229 -0.00001 0.00021 -0.00016 0.00005 -0.00224 D8 3.11489 -0.00016 -0.00132 -0.01445 -0.01577 3.09913 D9 -3.10597 0.00009 0.00089 0.00750 0.00840 -3.09757 D10 0.01122 -0.00006 -0.00063 -0.00679 -0.00742 0.00380 D11 -0.78336 -0.00005 -0.00214 0.00183 -0.00030 -0.78366 D12 2.37476 -0.00004 -0.00366 -0.00236 -0.00602 2.36874 D13 -3.03839 -0.00013 -0.00160 0.00023 -0.00135 -3.03974 D14 0.11973 -0.00012 -0.00312 -0.00396 -0.00707 0.11266 D15 1.15832 -0.00004 -0.00196 0.00203 0.00008 1.15840 D16 -1.96675 -0.00003 -0.00348 -0.00216 -0.00563 -1.97238 D17 1.00834 -0.00003 0.00154 -0.00263 -0.00109 1.00725 D18 -0.99597 -0.00003 0.00302 -0.00392 -0.00090 -0.99687 D19 3.13743 0.00008 0.00191 -0.00172 0.00018 3.13762 D20 1.13313 0.00008 0.00339 -0.00302 0.00037 1.13350 D21 -1.02163 0.00001 0.00190 -0.00258 -0.00068 -1.02231 D22 -3.02593 0.00000 0.00338 -0.00387 -0.00050 -3.02643 D23 3.11223 -0.00010 -0.00011 -0.00186 -0.00197 3.11026 D24 -0.00668 0.00004 0.00130 0.01141 0.01271 0.00603 D25 -0.91450 -0.00001 -0.00015 -0.00006 -0.00021 -0.91470 D26 2.24978 0.00013 0.00127 0.01322 0.01448 2.26426 D27 1.09775 -0.00016 -0.00067 -0.00039 -0.00105 1.09670 D28 -2.02116 -0.00003 0.00075 0.01288 0.01363 -2.00753 D29 0.95367 0.00012 -0.00130 0.00110 -0.00020 0.95347 D30 -2.17554 0.00004 -0.00279 -0.00217 -0.00496 -2.18050 D31 -3.06812 0.00013 -0.00148 0.00292 0.00143 -3.06669 D32 0.08585 0.00006 -0.00298 -0.00034 -0.00332 0.08253 D33 -1.08798 0.00003 -0.00175 0.00127 -0.00050 -1.08848 D34 2.06600 -0.00004 -0.00325 -0.00200 -0.00526 2.06074 D35 -0.92577 -0.00008 0.00177 -0.00183 -0.00006 -0.92583 D36 -3.06672 -0.00004 0.00164 -0.00183 -0.00019 -3.06692 D37 1.10727 0.00003 0.00191 -0.00176 0.00017 1.10744 D38 -0.11735 0.00003 0.00236 -0.00172 0.00064 -0.11672 D39 3.00728 0.00001 0.00392 0.00257 0.00649 3.01378 D40 3.01138 0.00011 0.00391 0.00167 0.00558 3.01696 D41 -0.14717 0.00009 0.00548 0.00595 0.01143 -0.13573 D42 3.12854 0.00008 0.00027 0.00324 0.00351 3.13205 D43 -0.01129 -0.00005 -0.00173 0.00347 0.00174 -0.00955 D44 0.00108 -0.00001 -0.00144 -0.00048 -0.00192 -0.00084 D45 -3.13875 -0.00014 -0.00344 -0.00025 -0.00369 3.14075 D46 3.12438 0.00006 0.00348 -0.00056 0.00293 3.12731 D47 -0.02448 0.00001 0.00262 -0.00019 0.00243 -0.02205 D48 0.00137 0.00008 0.00177 -0.00526 -0.00349 -0.00213 D49 3.13569 0.00003 0.00091 -0.00490 -0.00399 3.13170 D50 -0.06817 0.00001 -0.00205 0.00266 0.00061 -0.06756 D51 1.86874 -0.00007 -0.00237 0.00222 -0.00015 1.86859 Item Value Threshold Converged? Maximum Force 0.000899 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.015494 0.001800 NO RMS Displacement 0.003983 0.001200 NO Predicted change in Energy=-9.047292D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.322074 -1.104462 2.098136 2 6 0 1.154648 -1.329821 2.132095 3 6 0 0.386620 1.195619 2.040251 4 6 0 -0.724559 0.175674 2.049790 5 1 0 0.052956 2.249858 1.968895 6 1 0 1.432588 -2.398468 2.169524 7 6 0 1.315705 0.903588 3.220355 8 6 0 1.809264 -0.497761 3.204117 9 16 0 1.782970 -0.543673 0.544657 10 8 0 1.179746 1.016549 0.845157 11 6 0 1.614942 1.821867 4.138510 12 6 0 2.739044 -0.989036 4.027841 13 1 0 2.262094 1.633862 4.984428 14 1 0 1.234936 2.834131 4.114602 15 1 0 3.227011 -0.402178 4.793058 16 1 0 3.078239 -2.013924 4.005752 17 1 0 -1.748126 0.513173 1.983209 18 1 0 -0.977421 -1.967311 2.072978 19 8 0 1.073046 -1.187573 -0.551323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494204 0.000000 3 C 2.407482 2.641240 0.000000 4 C 1.342789 2.409297 1.508343 0.000000 5 H 3.377694 3.748928 1.108081 2.216599 0.000000 6 H 2.181372 1.104834 3.745427 3.360629 4.852893 7 C 2.823821 2.489652 1.530074 2.462267 2.230051 8 C 2.476668 1.506678 2.499207 2.864655 3.487090 9 S 2.675629 1.879568 2.685467 3.011742 3.581231 10 O 2.885152 2.676246 1.445463 2.405117 2.013329 11 C 4.059379 3.764400 2.510708 3.542029 2.707435 12 C 3.620432 2.494053 3.775861 4.155211 4.684523 13 H 4.744157 4.259773 3.518187 4.433792 3.788559 14 H 4.690728 4.612513 2.776201 3.894927 2.518433 15 H 4.511298 3.497990 4.265996 4.845032 5.008374 16 H 4.003529 2.771063 4.627005 4.804311 5.610789 17 H 2.159532 3.441640 2.241902 1.079827 2.502034 18 H 1.083800 2.226119 3.444678 2.157977 4.342468 19 O 2.995480 2.688424 3.587066 3.443199 4.382695 6 7 8 9 10 6 H 0.000000 7 C 3.467201 0.000000 8 C 2.196578 1.485814 0.000000 9 S 2.490628 3.077704 2.659986 0.000000 10 O 3.671542 2.381767 2.872998 1.699550 0.000000 11 C 4.660621 1.332586 2.508291 4.305786 3.418202 12 C 2.673326 2.501990 1.335800 3.639368 4.072255 13 H 4.987129 2.130940 2.813962 4.968178 4.322745 14 H 5.585919 2.129130 3.501477 4.945140 3.741112 15 H 3.753406 2.798483 2.131636 4.489341 4.667976 16 H 2.495551 3.497893 2.133464 3.977253 4.772568 17 H 4.316168 3.327163 3.894564 3.956639 3.181349 18 H 2.450176 3.849282 3.347338 3.461541 3.881280 19 O 2.999758 4.319421 3.888597 1.455943 2.611454 11 12 13 14 15 11 C 0.000000 12 C 3.029360 0.000000 13 H 1.081540 2.832337 0.000000 14 H 1.081506 4.109315 1.803413 0.000000 15 H 2.823752 1.080773 2.261227 3.860358 0.000000 16 H 4.107573 1.079786 3.863968 5.187799 1.799919 17 H 4.203359 5.154788 5.132750 4.339163 5.786631 18 H 5.034346 4.311685 5.651500 5.667151 5.246496 19 O 5.598652 4.876854 6.326047 6.162074 5.815394 16 17 18 19 16 H 0.000000 17 H 5.811256 0.000000 18 H 4.492902 2.599009 0.000000 19 O 5.046839 4.156369 3.420434 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.539041 -0.137887 1.715744 2 6 0 0.335018 0.955617 0.718112 3 6 0 -0.403174 -1.456595 -0.064484 4 6 0 0.168788 -1.369151 1.328467 5 1 0 -0.679038 -2.478162 -0.393334 6 1 0 0.656926 1.946892 1.084727 7 6 0 -1.527792 -0.426330 -0.186613 8 6 0 -1.068892 0.940740 0.171401 9 16 0 1.370183 0.435596 -0.762019 10 8 0 0.611975 -1.064150 -1.015707 11 6 0 -2.762295 -0.757345 -0.563732 12 6 0 -1.794300 2.052568 0.023126 13 1 0 -3.573218 -0.046708 -0.648159 14 1 0 -3.057280 -1.766427 -0.817487 15 1 0 -2.797365 2.060153 -0.379206 16 1 0 -1.445585 3.036874 0.297859 17 1 0 0.280688 -2.273253 1.908212 18 1 0 1.003277 0.106069 2.664212 19 8 0 2.734312 0.268566 -0.281374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6656554 0.9804013 0.8633703 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2229466352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo Product Optimisation PM6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000982 -0.000200 -0.000377 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340795882861E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000205233 -0.000375868 -0.000283113 2 6 -0.000182515 -0.000207337 0.000326641 3 6 -0.000434461 -0.000049371 0.000459180 4 6 0.000027193 0.000400769 -0.000635378 5 1 -0.000017578 0.000005887 0.000031099 6 1 0.000063091 0.000062017 0.000004438 7 6 0.000358351 -0.000329478 -0.000477981 8 6 -0.000309745 0.000234663 0.000191733 9 16 -0.000050959 0.000870731 0.000101847 10 8 0.000471745 -0.000708561 -0.000268284 11 6 0.000035751 0.000249047 0.000267620 12 6 0.000066249 -0.000027543 0.000026996 13 1 0.000006527 -0.000031935 0.000019885 14 1 0.000021571 -0.000018807 -0.000028932 15 1 -0.000067031 0.000026211 0.000025217 16 1 0.000026396 0.000003417 -0.000088609 17 1 -0.000067284 0.000042088 0.000334520 18 1 -0.000022387 -0.000019413 0.000181011 19 8 -0.000130148 -0.000126518 -0.000187888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000870731 RMS 0.000265638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000612848 RMS 0.000108584 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 10 9 12 13 11 14 15 16 17 18 DE= -3.50D-06 DEPred=-9.05D-06 R= 3.87D-01 Trust test= 3.87D-01 RLast= 3.99D-02 DXMaxT set to 1.74D-01 ITU= 0 1 1 -1 0 -1 -1 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00361 0.00431 0.00444 0.00675 0.00904 Eigenvalues --- 0.01369 0.01588 0.01880 0.02029 0.04225 Eigenvalues --- 0.04431 0.04557 0.04816 0.05660 0.07535 Eigenvalues --- 0.07842 0.08620 0.10571 0.12462 0.12648 Eigenvalues --- 0.13952 0.14628 0.15842 0.15999 0.16001 Eigenvalues --- 0.16038 0.16054 0.18095 0.20426 0.24374 Eigenvalues --- 0.25025 0.27025 0.27461 0.27818 0.28712 Eigenvalues --- 0.29873 0.30329 0.30808 0.31327 0.33312 Eigenvalues --- 0.36359 0.37126 0.37162 0.37200 0.37230 Eigenvalues --- 0.37433 0.40156 0.52768 0.60914 0.73260 Eigenvalues --- 0.78622 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.92713407D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.60063 0.38480 -0.01123 0.00075 0.02506 Iteration 1 RMS(Cart)= 0.00275315 RMS(Int)= 0.00000829 Iteration 2 RMS(Cart)= 0.00000757 RMS(Int)= 0.00000251 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82364 -0.00008 -0.00025 0.00023 -0.00001 2.82363 R2 2.53750 0.00034 -0.00037 0.00146 0.00110 2.53860 R3 2.04808 0.00002 0.00000 -0.00001 -0.00001 2.04807 R4 2.08783 -0.00004 -0.00001 -0.00010 -0.00010 2.08773 R5 2.84721 0.00002 -0.00019 0.00065 0.00046 2.84767 R6 3.55187 0.00023 -0.00054 0.00124 0.00070 3.55257 R7 2.85035 -0.00014 0.00016 -0.00058 -0.00041 2.84994 R8 2.09397 0.00001 0.00013 -0.00036 -0.00023 2.09374 R9 2.89142 0.00003 0.00007 -0.00016 -0.00009 2.89133 R10 2.73153 0.00030 -0.00022 0.00097 0.00075 2.73228 R11 2.04058 0.00006 0.00007 -0.00012 -0.00004 2.04053 R12 2.80778 -0.00028 -0.00013 -0.00008 -0.00021 2.80757 R13 2.51822 0.00033 0.00051 -0.00108 -0.00057 2.51765 R14 2.52430 -0.00001 0.00034 -0.00046 -0.00012 2.52418 R15 3.21168 -0.00061 0.00106 -0.00314 -0.00208 3.20961 R16 2.75133 0.00026 0.00020 -0.00018 0.00001 2.75135 R17 2.04381 0.00003 0.00003 -0.00006 -0.00003 2.04378 R18 2.04375 -0.00002 0.00015 -0.00048 -0.00033 2.04342 R19 2.04236 0.00000 0.00004 -0.00006 -0.00002 2.04234 R20 2.04050 0.00001 -0.00001 0.00008 0.00007 2.04057 A1 2.02732 -0.00007 -0.00002 -0.00026 -0.00028 2.02704 A2 2.06923 0.00004 -0.00006 0.00056 0.00048 2.06971 A3 2.18573 0.00003 0.00020 -0.00008 0.00011 2.18585 A4 1.97716 0.00000 -0.00013 0.00072 0.00059 1.97776 A5 1.94150 0.00007 -0.00019 -0.00002 -0.00021 1.94129 A6 1.82152 -0.00003 -0.00042 0.00083 0.00041 1.82193 A7 1.98314 -0.00002 -0.00026 0.00015 -0.00011 1.98303 A8 1.92738 0.00005 0.00018 -0.00036 -0.00018 1.92720 A9 1.79743 -0.00008 0.00091 -0.00149 -0.00058 1.79686 A10 2.00636 -0.00004 -0.00023 0.00055 0.00032 2.00668 A11 1.88956 0.00014 0.00001 0.00115 0.00116 1.89072 A12 1.90253 -0.00004 -0.00002 -0.00012 -0.00013 1.90239 A13 1.99775 -0.00004 -0.00020 0.00023 0.00002 1.99777 A14 1.80272 0.00008 0.00046 -0.00076 -0.00031 1.80241 A15 1.85548 -0.00012 0.00002 -0.00136 -0.00133 1.85415 A16 2.00873 -0.00007 0.00012 -0.00004 0.00008 2.00881 A17 2.19482 0.00005 -0.00001 0.00024 0.00023 2.19505 A18 2.07896 0.00003 0.00007 -0.00008 -0.00001 2.07894 A19 1.95335 0.00001 0.00000 0.00017 0.00018 1.95353 A20 2.13677 0.00004 0.00003 -0.00016 -0.00014 2.13664 A21 2.19304 -0.00005 -0.00004 -0.00001 -0.00005 2.19299 A22 1.96525 0.00005 0.00005 0.00019 0.00024 1.96549 A23 2.13894 -0.00004 0.00008 -0.00057 -0.00049 2.13845 A24 2.17894 -0.00001 -0.00015 0.00038 0.00023 2.17916 A25 1.68705 0.00003 0.00004 0.00029 0.00033 1.68738 A26 1.86271 -0.00002 0.00037 -0.00102 -0.00066 1.86205 A27 1.94554 0.00004 -0.00040 0.00069 0.00028 1.94582 A28 2.04279 0.00008 -0.00046 0.00088 0.00042 2.04322 A29 2.15733 -0.00002 0.00025 -0.00078 -0.00052 2.15681 A30 2.15417 -0.00001 0.00017 -0.00051 -0.00034 2.15383 A31 1.97168 0.00003 -0.00043 0.00129 0.00086 1.97254 A32 2.15456 -0.00003 0.00024 -0.00076 -0.00052 2.15404 A33 2.15930 -0.00003 0.00030 -0.00092 -0.00062 2.15868 A34 1.96931 0.00007 -0.00055 0.00168 0.00113 1.97044 D1 -3.13974 -0.00003 -0.00022 -0.00009 -0.00030 -3.14005 D2 0.88420 -0.00006 0.00041 -0.00089 -0.00048 0.88373 D3 -1.04246 0.00001 -0.00034 0.00041 0.00007 -1.04239 D4 -0.04117 0.00008 0.00285 0.00519 0.00803 -0.03314 D5 -2.30041 0.00005 0.00347 0.00438 0.00786 -2.29255 D6 2.05611 0.00012 0.00272 0.00568 0.00840 2.06451 D7 -0.00224 -0.00001 -0.00022 0.00123 0.00100 -0.00123 D8 3.09913 0.00017 0.00619 0.00469 0.01089 3.11001 D9 -3.09757 -0.00013 -0.00351 -0.00446 -0.00797 -3.10553 D10 0.00380 0.00005 0.00291 -0.00099 0.00192 0.00571 D11 -0.78366 -0.00003 -0.00072 -0.00180 -0.00252 -0.78618 D12 2.36874 0.00003 0.00134 -0.00171 -0.00037 2.36837 D13 -3.03974 -0.00007 -0.00016 -0.00291 -0.00307 -3.04281 D14 0.11266 -0.00001 0.00190 -0.00282 -0.00092 0.11174 D15 1.15840 -0.00008 -0.00082 -0.00161 -0.00243 1.15597 D16 -1.97238 -0.00001 0.00124 -0.00152 -0.00028 -1.97266 D17 1.00725 0.00007 0.00093 -0.00220 -0.00127 1.00598 D18 -0.99687 0.00002 0.00125 -0.00278 -0.00153 -0.99840 D19 3.13762 0.00008 0.00062 -0.00103 -0.00041 3.13721 D20 1.13350 0.00003 0.00094 -0.00161 -0.00067 1.13283 D21 -1.02231 0.00003 0.00093 -0.00190 -0.00097 -1.02328 D22 -3.02643 -0.00002 0.00126 -0.00248 -0.00123 -3.02766 D23 3.11026 0.00005 0.00076 -0.00183 -0.00108 3.10918 D24 0.00603 -0.00012 -0.00520 -0.00506 -0.01026 -0.00423 D25 -0.91470 0.00009 0.00031 -0.00007 0.00023 -0.91447 D26 2.26426 -0.00008 -0.00565 -0.00330 -0.00895 2.25530 D27 1.09670 0.00000 0.00034 -0.00113 -0.00079 1.09591 D28 -2.00753 -0.00017 -0.00562 -0.00436 -0.00998 -2.01750 D29 0.95347 -0.00006 -0.00068 -0.00232 -0.00301 0.95046 D30 -2.18050 -0.00002 0.00076 -0.00255 -0.00179 -2.18229 D31 -3.06669 -0.00003 -0.00115 -0.00039 -0.00155 -3.06823 D32 0.08253 0.00001 0.00029 -0.00062 -0.00033 0.08220 D33 -1.08848 -0.00003 -0.00068 -0.00205 -0.00273 -1.09121 D34 2.06074 0.00002 0.00076 -0.00227 -0.00152 2.05922 D35 -0.92583 -0.00007 0.00080 -0.00218 -0.00138 -0.92721 D36 -3.06692 -0.00005 0.00082 -0.00234 -0.00152 -3.06844 D37 1.10744 0.00001 0.00082 -0.00162 -0.00080 1.10664 D38 -0.11672 0.00008 0.00076 0.00320 0.00396 -0.11275 D39 3.01378 0.00002 -0.00135 0.00310 0.00175 3.01553 D40 3.01696 0.00004 -0.00073 0.00344 0.00270 3.01966 D41 -0.13573 -0.00003 -0.00285 0.00334 0.00049 -0.13525 D42 3.13205 -0.00004 -0.00081 0.00036 -0.00045 3.13160 D43 -0.00955 -0.00005 -0.00116 -0.00162 -0.00278 -0.01233 D44 -0.00084 0.00001 0.00083 0.00010 0.00093 0.00009 D45 3.14075 0.00000 0.00049 -0.00188 -0.00139 3.13935 D46 3.12731 0.00001 -0.00071 0.00072 0.00001 3.12732 D47 -0.02205 0.00003 -0.00137 0.00005 -0.00132 -0.02337 D48 -0.00213 0.00009 0.00161 0.00083 0.00243 0.00031 D49 3.13170 0.00010 0.00095 0.00015 0.00110 3.13279 D50 -0.06756 -0.00001 -0.00105 0.00295 0.00190 -0.06566 D51 1.86859 -0.00001 -0.00074 0.00214 0.00141 1.87000 Item Value Threshold Converged? Maximum Force 0.000613 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.015178 0.001800 NO RMS Displacement 0.002753 0.001200 NO Predicted change in Energy=-6.480210D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.321873 -1.105573 2.095783 2 6 0 1.154988 -1.329805 2.130866 3 6 0 0.385302 1.195405 2.040448 4 6 0 -0.725146 0.174978 2.048828 5 1 0 0.051472 2.249472 1.969191 6 1 0 1.434355 -2.398054 2.167377 7 6 0 1.315696 0.903766 3.219557 8 6 0 1.807809 -0.497984 3.204510 9 16 0 1.785092 -0.540865 0.545080 10 8 0 1.179299 1.017214 0.845320 11 6 0 1.615976 1.822320 4.136658 12 6 0 2.736780 -0.989830 4.028705 13 1 0 2.263809 1.634088 4.981981 14 1 0 1.237881 2.835071 4.110955 15 1 0 3.223367 -0.403207 4.794964 16 1 0 3.075091 -2.015038 4.006143 17 1 0 -1.749240 0.512455 1.991241 18 1 0 -0.977116 -1.968647 2.076697 19 8 0 1.078085 -1.185652 -0.552271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494198 0.000000 3 C 2.407832 2.641453 0.000000 4 C 1.343370 2.409565 1.508123 0.000000 5 H 3.378126 3.749014 1.107961 2.216529 0.000000 6 H 2.181736 1.104779 3.745607 3.361249 4.852952 7 C 2.825233 2.489963 1.530028 2.463082 2.229933 8 C 2.476688 1.506922 2.499227 2.864322 3.487011 9 S 2.676355 1.879940 2.685175 3.012471 3.580434 10 O 2.885031 2.676139 1.445861 2.405142 2.013341 11 C 4.061156 3.764519 2.510315 3.543109 2.707036 12 C 3.620075 2.493881 3.775959 4.154711 4.684608 13 H 4.745696 4.259461 3.517649 4.434664 3.788145 14 H 4.692806 4.612355 2.775320 3.896401 2.517468 15 H 4.510834 3.497742 4.265857 4.844204 5.008255 16 H 4.001995 2.770019 4.626648 4.803025 5.610480 17 H 2.160167 3.442086 2.241676 1.079804 2.502055 18 H 1.083793 2.226415 3.445101 2.158563 4.343050 19 O 2.996412 2.688107 3.587697 3.445094 4.383125 6 7 8 9 10 6 H 0.000000 7 C 3.467446 0.000000 8 C 2.196675 1.485701 0.000000 9 S 2.490786 3.075730 2.659873 0.000000 10 O 3.671096 2.380856 2.873435 1.698452 0.000000 11 C 4.660752 1.332285 2.507890 4.302635 3.416400 12 C 2.672817 2.501980 1.335738 3.639083 4.072826 13 H 4.986799 2.130359 2.813018 4.964442 4.320725 14 H 5.585848 2.128517 3.500817 4.940835 3.737969 15 H 3.752892 2.798088 2.131274 4.488775 4.668565 16 H 2.493948 3.497658 2.133090 3.976964 4.772775 17 H 4.317102 3.325014 3.891736 3.961359 3.185006 18 H 2.451083 3.848880 3.345239 3.466152 3.883528 19 O 2.998889 4.318427 3.888289 1.455949 2.610771 11 12 13 14 15 11 C 0.000000 12 C 3.029198 0.000000 13 H 1.081523 2.831498 0.000000 14 H 1.081333 4.108933 1.803767 0.000000 15 H 2.823126 1.080762 2.259711 3.859594 0.000000 16 H 4.107477 1.079822 3.863491 5.187474 1.800618 17 H 4.200386 5.150970 5.129050 4.337122 5.781533 18 H 5.033786 4.308300 5.650131 5.667463 5.242484 19 O 5.596720 4.875957 6.323355 6.159337 5.814411 16 17 18 19 16 H 0.000000 17 H 5.807084 0.000000 18 H 4.488352 2.599874 0.000000 19 O 5.045300 4.164948 3.427596 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.539925 -0.136181 1.716700 2 6 0 0.335587 0.956154 0.717862 3 6 0 -0.403263 -1.457001 -0.061919 4 6 0 0.168509 -1.368156 1.330783 5 1 0 -0.679016 -2.478684 -0.390098 6 1 0 0.657781 1.948009 1.082485 7 6 0 -1.527033 -0.426279 -0.187367 8 6 0 -1.068880 0.940582 0.171931 9 16 0 1.369177 0.434257 -0.763182 10 8 0 0.612407 -1.065521 -1.013588 11 6 0 -2.760572 -0.757070 -0.566762 12 6 0 -1.793999 2.052479 0.023329 13 1 0 -3.570767 -0.045852 -0.653044 14 1 0 -3.054404 -1.765802 -0.822505 15 1 0 -2.797301 2.059525 -0.378393 16 1 0 -1.444645 3.036500 0.298411 17 1 0 0.271606 -2.270432 1.914946 18 1 0 0.997860 0.109746 2.667711 19 8 0 2.733894 0.269487 -0.283404 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6646147 0.9805926 0.8638568 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2282182341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo Product Optimisation PM6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000389 0.000079 0.000023 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340849657360E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074460 0.000314361 0.000230700 2 6 -0.000171133 -0.000028949 0.000182313 3 6 -0.000218716 -0.000102465 0.000040925 4 6 0.000214798 -0.000271057 -0.000003731 5 1 -0.000063743 0.000048098 0.000036814 6 1 0.000015857 0.000058008 -0.000004525 7 6 -0.000044003 -0.000719745 -0.000555492 8 6 -0.000281357 0.000149333 -0.000130510 9 16 -0.000059553 0.000494459 0.000061040 10 8 0.000340643 -0.000348903 -0.000192165 11 6 0.000280341 0.000482885 0.000419082 12 6 -0.000003084 -0.000060040 0.000132526 13 1 0.000001984 0.000023829 0.000082533 14 1 -0.000037647 0.000073902 0.000066348 15 1 0.000001738 -0.000025110 0.000027490 16 1 0.000077878 0.000034902 -0.000034665 17 1 -0.000035939 -0.000013484 -0.000017239 18 1 0.000019217 0.000022895 -0.000116930 19 8 -0.000111740 -0.000132920 -0.000224514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000719745 RMS 0.000210241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000846424 RMS 0.000113378 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 10 9 12 13 11 14 15 16 17 18 19 DE= -5.38D-06 DEPred=-6.48D-06 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 2.82D-02 DXNew= 2.9271D-01 8.4741D-02 Trust test= 8.30D-01 RLast= 2.82D-02 DXMaxT set to 1.74D-01 ITU= 1 0 1 1 -1 0 -1 -1 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00345 0.00429 0.00473 0.00659 0.01033 Eigenvalues --- 0.01458 0.01602 0.01846 0.01954 0.04106 Eigenvalues --- 0.04404 0.04588 0.04782 0.05674 0.07491 Eigenvalues --- 0.07840 0.08556 0.10364 0.12453 0.12859 Eigenvalues --- 0.13847 0.14621 0.15837 0.16001 0.16003 Eigenvalues --- 0.16047 0.16055 0.18012 0.20397 0.24207 Eigenvalues --- 0.25021 0.26971 0.27440 0.27863 0.28693 Eigenvalues --- 0.29998 0.30315 0.30892 0.31723 0.32892 Eigenvalues --- 0.35359 0.37129 0.37157 0.37203 0.37231 Eigenvalues --- 0.37395 0.38156 0.52982 0.67414 0.76385 Eigenvalues --- 0.85699 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.79704916D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84115 0.11803 0.02488 0.01602 -0.00007 Iteration 1 RMS(Cart)= 0.00200742 RMS(Int)= 0.00000254 Iteration 2 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82363 -0.00018 0.00002 -0.00065 -0.00063 2.82299 R2 2.53860 -0.00034 -0.00012 0.00001 -0.00012 2.53849 R3 2.04807 -0.00003 0.00001 -0.00005 -0.00004 2.04803 R4 2.08773 -0.00005 0.00005 -0.00030 -0.00025 2.08748 R5 2.84767 -0.00009 -0.00012 0.00007 -0.00005 2.84762 R6 3.55257 0.00018 -0.00019 0.00073 0.00054 3.55311 R7 2.84994 -0.00010 0.00010 -0.00052 -0.00042 2.84952 R8 2.09374 0.00006 0.00006 -0.00004 0.00002 2.09376 R9 2.89133 0.00006 0.00001 0.00006 0.00007 2.89140 R10 2.73228 0.00023 -0.00011 0.00089 0.00078 2.73306 R11 2.04053 0.00003 0.00001 0.00005 0.00007 2.04060 R12 2.80757 -0.00021 -0.00005 -0.00058 -0.00063 2.80694 R13 2.51765 0.00085 0.00020 0.00052 0.00073 2.51838 R14 2.52418 0.00015 -0.00006 0.00049 0.00044 2.52462 R15 3.20961 -0.00037 0.00040 -0.00175 -0.00136 3.20825 R16 2.75135 0.00028 0.00012 0.00023 0.00035 2.75169 R17 2.04378 0.00006 0.00000 0.00006 0.00006 2.04384 R18 2.04342 0.00008 0.00007 -0.00012 -0.00005 2.04337 R19 2.04234 0.00001 -0.00001 0.00005 0.00004 2.04238 R20 2.04057 -0.00001 -0.00003 0.00008 0.00005 2.04062 A1 2.02704 0.00005 0.00003 -0.00013 -0.00010 2.02694 A2 2.06971 -0.00002 -0.00006 0.00005 -0.00002 2.06969 A3 2.18585 -0.00003 -0.00001 -0.00007 -0.00009 2.18576 A4 1.97776 0.00002 -0.00014 0.00050 0.00036 1.97812 A5 1.94129 -0.00002 0.00005 -0.00060 -0.00055 1.94074 A6 1.82193 -0.00002 -0.00012 0.00044 0.00032 1.82225 A7 1.98303 -0.00002 0.00001 0.00002 0.00003 1.98306 A8 1.92720 -0.00002 0.00006 -0.00041 -0.00035 1.92685 A9 1.79686 0.00006 0.00016 0.00003 0.00020 1.79705 A10 2.00668 0.00001 -0.00009 0.00006 -0.00002 2.00666 A11 1.89072 -0.00003 -0.00024 0.00095 0.00070 1.89142 A12 1.90239 -0.00001 0.00001 -0.00003 -0.00002 1.90237 A13 1.99777 0.00000 -0.00005 0.00018 0.00013 1.99790 A14 1.80241 0.00001 0.00014 -0.00011 0.00003 1.80244 A15 1.85415 0.00002 0.00030 -0.00127 -0.00097 1.85318 A16 2.00881 0.00000 -0.00004 0.00022 0.00019 2.00899 A17 2.19505 -0.00003 -0.00004 -0.00002 -0.00006 2.19499 A18 2.07894 0.00002 0.00004 -0.00015 -0.00010 2.07884 A19 1.95353 -0.00005 -0.00001 0.00012 0.00011 1.95363 A20 2.13664 0.00006 0.00004 -0.00002 0.00002 2.13666 A21 2.19299 -0.00001 -0.00003 -0.00009 -0.00012 2.19286 A22 1.96549 0.00001 -0.00003 0.00019 0.00015 1.96565 A23 2.13845 0.00002 0.00013 -0.00033 -0.00019 2.13825 A24 2.17916 -0.00003 -0.00010 0.00013 0.00003 2.17919 A25 1.68738 -0.00002 -0.00004 0.00030 0.00026 1.68763 A26 1.86205 0.00004 0.00011 -0.00013 -0.00002 1.86204 A27 1.94582 0.00002 -0.00007 0.00056 0.00049 1.94631 A28 2.04322 0.00000 -0.00011 0.00001 -0.00010 2.04312 A29 2.15681 0.00003 0.00011 -0.00023 -0.00012 2.15669 A30 2.15383 0.00004 0.00007 -0.00006 0.00000 2.15383 A31 1.97254 -0.00007 -0.00017 0.00029 0.00011 1.97266 A32 2.15404 0.00002 0.00010 -0.00021 -0.00011 2.15393 A33 2.15868 0.00002 0.00012 -0.00027 -0.00014 2.15853 A34 1.97044 -0.00004 -0.00022 0.00048 0.00025 1.97069 D1 -3.14005 0.00002 -0.00004 0.00102 0.00097 -3.13907 D2 0.88373 0.00005 0.00002 0.00109 0.00111 0.88483 D3 -1.04239 -0.00001 -0.00013 0.00108 0.00095 -1.04145 D4 -0.03314 -0.00004 -0.00112 -0.00366 -0.00478 -0.03792 D5 -2.29255 -0.00001 -0.00105 -0.00359 -0.00464 -2.29719 D6 2.06451 -0.00006 -0.00120 -0.00360 -0.00480 2.05971 D7 -0.00123 -0.00001 -0.00007 -0.00084 -0.00091 -0.00214 D8 3.11001 -0.00002 -0.00120 0.00124 0.00005 3.11006 D9 -3.10553 0.00005 0.00108 0.00419 0.00527 -3.10026 D10 0.00571 0.00004 -0.00004 0.00627 0.00622 0.01194 D11 -0.78618 -0.00002 0.00043 -0.00257 -0.00214 -0.78833 D12 2.36837 -0.00001 0.00024 -0.00161 -0.00137 2.36699 D13 -3.04281 -0.00001 0.00057 -0.00275 -0.00218 -3.04499 D14 0.11174 -0.00001 0.00038 -0.00179 -0.00141 0.11033 D15 1.15597 -0.00002 0.00040 -0.00229 -0.00189 1.15408 D16 -1.97266 -0.00001 0.00020 -0.00133 -0.00112 -1.97379 D17 1.00598 0.00001 0.00027 -0.00048 -0.00020 1.00577 D18 -0.99840 -0.00002 0.00034 -0.00116 -0.00083 -0.99923 D19 3.13721 0.00001 0.00006 0.00016 0.00023 3.13743 D20 1.13283 -0.00001 0.00013 -0.00052 -0.00039 1.13244 D21 -1.02328 0.00002 0.00020 0.00001 0.00020 -1.02308 D22 -3.02766 -0.00001 0.00026 -0.00068 -0.00042 -3.02808 D23 3.10918 0.00002 0.00024 0.00024 0.00048 3.10966 D24 -0.00423 0.00003 0.00129 -0.00169 -0.00041 -0.00463 D25 -0.91447 0.00000 -0.00011 0.00137 0.00126 -0.91321 D26 2.25530 0.00001 0.00093 -0.00056 0.00037 2.25568 D27 1.09591 0.00000 0.00011 0.00036 0.00047 1.09638 D28 -2.01750 0.00001 0.00116 -0.00157 -0.00041 -2.01791 D29 0.95046 -0.00002 0.00057 -0.00289 -0.00232 0.94814 D30 -2.18229 -0.00001 0.00054 -0.00369 -0.00314 -2.18544 D31 -3.06823 -0.00004 0.00020 -0.00183 -0.00163 -3.06987 D32 0.08220 -0.00003 0.00017 -0.00263 -0.00246 0.07974 D33 -1.09121 -0.00001 0.00052 -0.00266 -0.00213 -1.09335 D34 2.05922 0.00000 0.00050 -0.00346 -0.00296 2.05626 D35 -0.92721 0.00006 0.00019 -0.00004 0.00015 -0.92705 D36 -3.06844 0.00005 0.00021 -0.00003 0.00018 -3.06826 D37 1.10664 0.00003 0.00007 0.00038 0.00045 1.10709 D38 -0.11275 0.00002 -0.00070 0.00339 0.00270 -0.11005 D39 3.01553 0.00001 -0.00049 0.00240 0.00190 3.01743 D40 3.01966 0.00001 -0.00067 0.00422 0.00355 3.02321 D41 -0.13525 0.00000 -0.00047 0.00323 0.00276 -0.13249 D42 3.13160 -0.00004 0.00004 0.00022 0.00027 3.13186 D43 -0.01233 0.00003 0.00051 0.00016 0.00067 -0.01166 D44 0.00009 -0.00002 0.00002 -0.00069 -0.00067 -0.00058 D45 3.13935 0.00005 0.00049 -0.00076 -0.00027 3.13908 D46 3.12732 0.00002 0.00024 0.00097 0.00121 3.12853 D47 -0.02337 0.00007 0.00056 0.00083 0.00138 -0.02199 D48 0.00031 0.00002 0.00002 0.00205 0.00207 0.00238 D49 3.13279 0.00008 0.00034 0.00191 0.00225 3.13504 D50 -0.06566 -0.00004 -0.00031 0.00032 0.00001 -0.06565 D51 1.87000 0.00001 -0.00023 0.00047 0.00024 1.87024 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.008168 0.001800 NO RMS Displacement 0.002007 0.001200 NO Predicted change in Energy=-1.908212D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.321689 -1.106403 2.096416 2 6 0 1.154996 -1.329654 2.130905 3 6 0 0.383900 1.194964 2.041404 4 6 0 -0.725634 0.173865 2.049305 5 1 0 0.049274 2.248814 1.970492 6 1 0 1.435413 -2.397517 2.166589 7 6 0 1.315651 0.903736 3.219590 8 6 0 1.806813 -0.498004 3.205256 9 16 0 1.784784 -0.539277 0.545369 10 8 0 1.178357 1.017708 0.845944 11 6 0 1.618540 1.823399 4.135278 12 6 0 2.735203 -0.990271 4.030229 13 1 0 2.267584 1.635409 4.979766 14 1 0 1.241248 2.836409 4.109094 15 1 0 3.220363 -0.404103 4.797770 16 1 0 3.074237 -2.015245 4.006709 17 1 0 -1.749984 0.510743 1.992113 18 1 0 -0.976237 -1.969854 2.072375 19 8 0 1.078807 -1.184605 -0.552572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493864 0.000000 3 C 2.407733 2.641268 0.000000 4 C 1.343309 2.409148 1.507903 0.000000 5 H 3.378010 3.748838 1.107972 2.216327 0.000000 6 H 2.181584 1.104644 3.745301 3.360935 4.852652 7 C 2.825431 2.489794 1.530064 2.463558 2.230065 8 C 2.475924 1.506897 2.499075 2.863725 3.486918 9 S 2.676678 1.880227 2.684807 3.012074 3.580003 10 O 2.885424 2.676151 1.446273 2.405271 2.013718 11 C 4.062658 3.764855 2.510692 3.545052 2.707373 12 C 3.619076 2.493926 3.776149 4.154114 4.684912 13 H 4.747166 4.259749 3.517986 4.436560 3.788521 14 H 4.694615 4.612673 2.775739 3.898781 2.517873 15 H 4.509620 3.497793 4.266157 4.843449 5.008720 16 H 4.000941 2.769867 4.626638 4.802359 5.610596 17 H 2.160108 3.441690 2.241439 1.079838 2.501737 18 H 1.083770 2.226080 3.444852 2.158440 4.342719 19 O 2.997439 2.688474 3.588029 3.445462 4.383396 6 7 8 9 10 6 H 0.000000 7 C 3.467193 0.000000 8 C 2.196569 1.485369 0.000000 9 S 2.490676 3.074707 2.660298 0.000000 10 O 3.670688 2.380343 2.873794 1.697735 0.000000 11 C 4.661052 1.332670 2.507848 4.300851 3.415057 12 C 2.672630 2.501904 1.335969 3.640183 4.073747 13 H 4.987081 2.130668 2.812943 4.962482 4.319312 14 H 5.586145 2.128845 3.500729 4.938706 3.736278 15 H 3.752714 2.798039 2.131441 4.490219 4.669932 16 H 2.493575 3.497518 2.133239 3.977693 4.773217 17 H 4.316848 3.325546 3.891027 3.961085 3.185263 18 H 2.451087 3.850502 3.345912 3.464323 3.882259 19 O 2.998693 4.318155 3.888789 1.456134 2.610736 11 12 13 14 15 11 C 0.000000 12 C 3.028979 0.000000 13 H 1.081554 2.830987 0.000000 14 H 1.081307 4.108723 1.803840 0.000000 15 H 2.822499 1.080783 2.258433 3.859027 0.000000 16 H 4.107405 1.079847 3.863264 5.187377 1.800808 17 H 4.202758 5.150132 5.131452 4.340253 5.780398 18 H 5.037579 4.309009 5.654487 5.671475 5.243167 19 O 5.596011 4.876830 6.322376 6.158414 5.815634 16 17 18 19 16 H 0.000000 17 H 5.806231 0.000000 18 H 4.488880 2.599709 0.000000 19 O 5.045666 4.165535 3.424933 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.540242 -0.132727 1.717254 2 6 0 0.335371 0.957357 0.716567 3 6 0 -0.402620 -1.457353 -0.058571 4 6 0 0.169819 -1.365586 1.333430 5 1 0 -0.677947 -2.479829 -0.384669 6 1 0 0.657491 1.950008 1.078678 7 6 0 -1.526525 -0.427051 -0.186665 8 6 0 -1.069563 0.940024 0.171960 9 16 0 1.368336 0.433062 -0.764429 10 8 0 0.612577 -1.066918 -1.011798 11 6 0 -2.759524 -0.758472 -0.568612 12 6 0 -1.795759 2.051463 0.023109 13 1 0 -3.569664 -0.047400 -0.656978 14 1 0 -3.052634 -1.767458 -0.824066 15 1 0 -2.799863 2.057205 -0.376683 16 1 0 -1.446253 3.036077 0.295969 17 1 0 0.273401 -2.266748 1.919289 18 1 0 1.002694 0.114301 2.665764 19 8 0 2.733768 0.270534 -0.285361 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6643370 0.9804837 0.8640527 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2282276231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo Product Optimisation PM6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000658 -0.000109 -0.000237 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340867980568E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020317 0.000216411 -0.000279436 2 6 -0.000018232 -0.000008291 0.000254300 3 6 -0.000048692 -0.000011615 0.000031513 4 6 0.000098888 -0.000162512 0.000145443 5 1 -0.000042676 0.000032300 0.000034195 6 1 0.000024816 -0.000012222 0.000001978 7 6 -0.000069458 -0.000242994 -0.000180370 8 6 0.000094366 -0.000075961 -0.000007187 9 16 -0.000035665 0.000253858 -0.000087836 10 8 0.000159028 -0.000195189 -0.000077008 11 6 0.000138252 0.000155208 0.000120968 12 6 -0.000178172 0.000032510 -0.000023354 13 1 -0.000007648 0.000026448 0.000047444 14 1 -0.000032515 0.000064595 0.000050447 15 1 0.000011443 -0.000039650 -0.000003964 16 1 0.000041193 0.000049898 0.000001432 17 1 -0.000034216 -0.000018614 -0.000053569 18 1 -0.000022899 0.000000141 0.000101164 19 8 -0.000057498 -0.000064319 -0.000076161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279436 RMS 0.000106474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000342609 RMS 0.000055055 Search for a local minimum. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 10 9 12 13 11 14 15 16 17 18 19 20 DE= -1.83D-06 DEPred=-1.91D-06 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 2.9271D-01 4.7385D-02 Trust test= 9.60D-01 RLast= 1.58D-02 DXMaxT set to 1.74D-01 ITU= 1 1 0 1 1 -1 0 -1 -1 0 -1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00281 0.00426 0.00589 0.00698 0.01251 Eigenvalues --- 0.01514 0.01828 0.01879 0.02000 0.04104 Eigenvalues --- 0.04362 0.04530 0.04860 0.05552 0.07410 Eigenvalues --- 0.07824 0.08648 0.10339 0.12419 0.13447 Eigenvalues --- 0.13605 0.14857 0.15877 0.16003 0.16010 Eigenvalues --- 0.16053 0.16063 0.17821 0.20344 0.23741 Eigenvalues --- 0.25049 0.26122 0.27433 0.27970 0.28767 Eigenvalues --- 0.29217 0.30141 0.30865 0.31576 0.32222 Eigenvalues --- 0.34764 0.37141 0.37190 0.37214 0.37232 Eigenvalues --- 0.37375 0.37764 0.52031 0.66160 0.76231 Eigenvalues --- 0.80480 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-5.83526317D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95834 0.12491 -0.05814 -0.05052 0.02540 Iteration 1 RMS(Cart)= 0.00241420 RMS(Int)= 0.00000200 Iteration 2 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82299 0.00000 0.00012 -0.00061 -0.00049 2.82250 R2 2.53849 -0.00020 0.00026 -0.00040 -0.00014 2.53834 R3 2.04803 0.00001 0.00001 0.00004 0.00005 2.04808 R4 2.08748 0.00002 0.00004 -0.00030 -0.00025 2.08722 R5 2.84762 -0.00005 0.00004 0.00000 0.00004 2.84766 R6 3.55311 0.00014 -0.00003 0.00098 0.00096 3.55407 R7 2.84952 -0.00002 -0.00001 -0.00042 -0.00042 2.84910 R8 2.09376 0.00004 -0.00001 0.00006 0.00004 2.09381 R9 2.89140 0.00002 -0.00002 0.00005 0.00003 2.89143 R10 2.73306 0.00012 0.00008 0.00082 0.00090 2.73396 R11 2.04060 0.00003 -0.00001 0.00016 0.00015 2.04075 R12 2.80694 -0.00002 -0.00007 -0.00016 -0.00024 2.80670 R13 2.51838 0.00034 -0.00004 0.00073 0.00069 2.51908 R14 2.52462 -0.00012 -0.00021 0.00029 0.00008 2.52470 R15 3.20825 -0.00017 -0.00016 -0.00115 -0.00130 3.20695 R16 2.75169 0.00011 0.00009 -0.00011 -0.00002 2.75168 R17 2.04384 0.00003 -0.00001 0.00011 0.00010 2.04394 R18 2.04337 0.00007 -0.00003 0.00007 0.00005 2.04342 R19 2.04238 -0.00002 -0.00002 0.00007 0.00004 2.04243 R20 2.04062 -0.00003 -0.00002 0.00005 0.00003 2.04065 A1 2.02694 0.00003 -0.00005 0.00016 0.00011 2.02705 A2 2.06969 0.00000 0.00007 -0.00001 0.00006 2.06975 A3 2.18576 -0.00003 0.00000 -0.00001 -0.00001 2.18575 A4 1.97812 0.00002 0.00004 0.00043 0.00047 1.97859 A5 1.94074 0.00000 0.00001 -0.00012 -0.00011 1.94063 A6 1.82225 -0.00007 0.00002 -0.00042 -0.00040 1.82185 A7 1.98306 -0.00002 -0.00002 0.00002 0.00000 1.98306 A8 1.92685 0.00000 -0.00001 -0.00021 -0.00023 1.92662 A9 1.79705 0.00006 -0.00005 0.00023 0.00019 1.79724 A10 2.00666 0.00000 0.00002 -0.00005 -0.00004 2.00662 A11 1.89142 0.00000 0.00002 0.00045 0.00047 1.89189 A12 1.90237 -0.00004 0.00002 0.00004 0.00007 1.90243 A13 1.99790 -0.00001 -0.00002 0.00019 0.00018 1.99808 A14 1.80244 0.00003 0.00000 0.00013 0.00013 1.80257 A15 1.85318 0.00004 -0.00004 -0.00089 -0.00093 1.85225 A16 2.00899 0.00001 -0.00004 0.00018 0.00013 2.00913 A17 2.19499 -0.00003 0.00002 -0.00011 -0.00009 2.19490 A18 2.07884 0.00002 0.00003 -0.00014 -0.00011 2.07873 A19 1.95363 -0.00002 0.00003 -0.00004 -0.00001 1.95362 A20 2.13666 0.00001 0.00001 -0.00005 -0.00004 2.13662 A21 2.19286 0.00002 -0.00004 0.00009 0.00006 2.19292 A22 1.96565 -0.00001 0.00003 0.00024 0.00027 1.96592 A23 2.13825 0.00002 -0.00001 -0.00025 -0.00026 2.13799 A24 2.17919 -0.00002 -0.00002 0.00004 0.00002 2.17921 A25 1.68763 -0.00003 0.00003 -0.00002 0.00001 1.68764 A26 1.86204 0.00000 -0.00010 -0.00003 -0.00013 1.86191 A27 1.94631 0.00003 -0.00004 0.00084 0.00080 1.94711 A28 2.04312 0.00003 0.00005 0.00024 0.00030 2.04341 A29 2.15669 0.00003 -0.00005 0.00007 0.00002 2.15671 A30 2.15383 0.00003 -0.00004 0.00015 0.00011 2.15395 A31 1.97266 -0.00005 0.00009 -0.00022 -0.00013 1.97253 A32 2.15393 0.00003 -0.00006 0.00010 0.00004 2.15397 A33 2.15853 0.00002 -0.00006 0.00006 0.00000 2.15853 A34 1.97069 -0.00005 0.00013 -0.00016 -0.00003 1.97066 D1 -3.13907 -0.00002 -0.00017 -0.00049 -0.00065 -3.13973 D2 0.88483 -0.00001 -0.00018 -0.00078 -0.00096 0.88387 D3 -1.04145 -0.00005 -0.00014 -0.00078 -0.00093 -1.04237 D4 -0.03792 0.00004 0.00047 0.00300 0.00347 -0.03445 D5 -2.29719 0.00005 0.00045 0.00271 0.00316 -2.29403 D6 2.05971 0.00000 0.00049 0.00270 0.00319 2.06291 D7 -0.00214 0.00003 0.00027 0.00120 0.00147 -0.00067 D8 3.11006 0.00001 0.00033 -0.00150 -0.00117 3.10889 D9 -3.10026 -0.00004 -0.00041 -0.00255 -0.00296 -3.10323 D10 0.01194 -0.00005 -0.00035 -0.00525 -0.00560 0.00633 D11 -0.78833 0.00002 -0.00010 -0.00125 -0.00135 -0.78968 D12 2.36699 0.00001 -0.00024 -0.00338 -0.00362 2.36338 D13 -3.04499 0.00001 -0.00015 -0.00176 -0.00191 -3.04690 D14 0.11033 -0.00001 -0.00029 -0.00389 -0.00417 0.10616 D15 1.15408 -0.00002 -0.00010 -0.00166 -0.00176 1.15232 D16 -1.97379 -0.00004 -0.00023 -0.00379 -0.00402 -1.97781 D17 1.00577 0.00002 -0.00009 0.00010 0.00001 1.00578 D18 -0.99923 0.00000 -0.00002 -0.00080 -0.00082 -1.00005 D19 3.13743 0.00001 -0.00003 0.00024 0.00021 3.13765 D20 1.13244 -0.00001 0.00004 -0.00065 -0.00062 1.13182 D21 -1.02308 0.00002 -0.00008 0.00029 0.00021 -1.02287 D22 -3.02808 0.00000 -0.00002 -0.00060 -0.00062 -3.02870 D23 3.10966 0.00000 -0.00018 -0.00085 -0.00103 3.10864 D24 -0.00463 0.00002 -0.00024 0.00166 0.00143 -0.00321 D25 -0.91321 -0.00002 -0.00018 -0.00022 -0.00040 -0.91361 D26 2.25568 0.00000 -0.00023 0.00229 0.00205 2.25773 D27 1.09638 0.00000 -0.00020 -0.00101 -0.00121 1.09517 D28 -2.01791 0.00002 -0.00026 0.00150 0.00124 -2.01667 D29 0.94814 -0.00001 -0.00003 -0.00195 -0.00198 0.94616 D30 -2.18544 0.00000 -0.00006 -0.00282 -0.00287 -2.18831 D31 -3.06987 -0.00002 -0.00001 -0.00147 -0.00148 -3.07135 D32 0.07974 -0.00002 -0.00003 -0.00234 -0.00237 0.07737 D33 -1.09335 0.00002 -0.00005 -0.00176 -0.00181 -1.09516 D34 2.05626 0.00003 -0.00007 -0.00263 -0.00270 2.05356 D35 -0.92705 0.00001 -0.00017 0.00043 0.00026 -0.92680 D36 -3.06826 0.00002 -0.00020 0.00040 0.00019 -3.06806 D37 1.10709 0.00001 -0.00016 0.00051 0.00035 1.10744 D38 -0.11005 0.00001 0.00017 0.00239 0.00256 -0.10750 D39 3.01743 0.00002 0.00031 0.00458 0.00488 3.02232 D40 3.02321 0.00000 0.00020 0.00329 0.00348 3.02669 D41 -0.13249 0.00002 0.00033 0.00547 0.00581 -0.12668 D42 3.13186 -0.00002 0.00021 0.00001 0.00022 3.13208 D43 -0.01166 0.00003 0.00000 0.00104 0.00104 -0.01062 D44 -0.00058 -0.00002 0.00018 -0.00098 -0.00080 -0.00138 D45 3.13908 0.00003 -0.00003 0.00005 0.00003 3.13911 D46 3.12853 0.00001 0.00060 0.00184 0.00243 3.13096 D47 -0.02199 0.00004 0.00060 0.00289 0.00348 -0.01851 D48 0.00238 -0.00001 0.00045 -0.00056 -0.00012 0.00226 D49 3.13504 0.00003 0.00045 0.00049 0.00094 3.13598 D50 -0.06565 -0.00003 0.00019 -0.00009 0.00010 -0.06555 D51 1.87024 -0.00003 0.00008 0.00010 0.00018 1.87042 Item Value Threshold Converged? Maximum Force 0.000343 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.009011 0.001800 NO RMS Displacement 0.002414 0.001200 NO Predicted change in Energy=-1.169166D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.320817 -1.107272 2.095449 2 6 0 1.155781 -1.329352 2.129910 3 6 0 0.382445 1.194694 2.042322 4 6 0 -0.725897 0.172631 2.050325 5 1 0 0.046682 2.248248 1.972016 6 1 0 1.437505 -2.396765 2.164588 7 6 0 1.315978 0.903915 3.219228 8 6 0 1.806716 -0.497842 3.204932 9 16 0 1.784566 -0.536954 0.544385 10 8 0 1.176971 1.018592 0.846160 11 6 0 1.621371 1.824613 4.133579 12 6 0 2.732474 -0.991286 4.032228 13 1 0 2.271882 1.637070 4.977103 14 1 0 1.244269 2.837723 4.107485 15 1 0 3.215594 -0.406074 4.801815 16 1 0 3.071860 -2.016146 4.008111 17 1 0 -1.750598 0.508580 1.992418 18 1 0 -0.974826 -1.971226 2.073774 19 8 0 1.079672 -1.183034 -0.553797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493603 0.000000 3 C 2.407582 2.641312 0.000000 4 C 1.343234 2.408942 1.507681 0.000000 5 H 3.377840 3.748900 1.107996 2.216122 0.000000 6 H 2.181575 1.104510 3.745221 3.360827 4.852589 7 C 2.826102 2.489931 1.530079 2.463811 2.230220 8 C 2.475633 1.506917 2.498977 2.863002 3.486948 9 S 2.676508 1.880732 2.684839 3.012273 3.579904 10 O 2.885029 2.676062 1.446751 2.405530 2.014239 11 C 4.064729 3.765496 2.510994 3.546641 2.707667 12 C 3.617617 2.493805 3.776356 4.152465 4.685352 13 H 4.749466 4.260498 3.518324 4.438163 3.788878 14 H 4.696890 4.613366 2.776181 3.900792 2.518317 15 H 4.508027 3.497764 4.266613 4.841586 5.009509 16 H 3.999324 2.769600 4.626746 4.800691 5.610921 17 H 2.160062 3.441502 2.241232 1.079920 2.501416 18 H 1.083796 2.225902 3.444739 2.158387 4.342556 19 O 2.997601 2.688770 3.588809 3.446644 4.384118 6 7 8 9 10 6 H 0.000000 7 C 3.467207 0.000000 8 C 2.196484 1.485244 0.000000 9 S 2.490865 3.074160 2.660927 0.000000 10 O 3.670259 2.379901 2.874015 1.697045 0.000000 11 C 4.661627 1.333037 2.508094 4.299528 3.413838 12 C 2.672152 2.501842 1.336013 3.642800 4.075565 13 H 4.987810 2.131054 2.813328 4.961133 4.318106 14 H 5.586775 2.129262 3.500992 4.937210 3.734971 15 H 3.752255 2.798070 2.131524 4.493404 4.672565 16 H 2.492903 3.497458 2.133292 3.980268 4.774744 17 H 4.316790 3.326446 3.890702 3.960723 3.185072 18 H 2.451259 3.850491 3.344750 3.465604 3.882819 19 O 2.998468 4.318207 3.889232 1.456124 2.610843 11 12 13 14 15 11 C 0.000000 12 C 3.028879 0.000000 13 H 1.081605 2.830757 0.000000 14 H 1.081331 4.108737 1.803827 0.000000 15 H 2.822065 1.080807 2.257378 3.858813 0.000000 16 H 4.107444 1.079863 3.863276 5.187486 1.800822 17 H 4.205555 5.148626 5.134411 4.343690 5.778613 18 H 5.038991 4.305798 5.655990 5.673302 5.239421 19 O 5.595612 4.878539 6.321803 6.158013 5.817938 16 17 18 19 16 H 0.000000 17 H 5.804599 0.000000 18 H 4.485459 2.599592 0.000000 19 O 5.047167 4.165957 3.427293 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.540891 -0.127576 1.717390 2 6 0 0.335148 0.959492 0.713995 3 6 0 -0.402190 -1.457763 -0.053952 4 6 0 0.169905 -1.361447 1.337642 5 1 0 -0.677002 -2.481403 -0.376898 6 1 0 0.657039 1.953315 1.072665 7 6 0 -1.526061 -0.427947 -0.186380 8 6 0 -1.070043 0.939877 0.170072 9 16 0 1.368229 0.430869 -0.766024 10 8 0 0.613177 -1.069470 -1.008596 11 6 0 -2.758357 -0.760424 -0.570948 12 6 0 -1.798143 2.050278 0.022391 13 1 0 -3.568492 -0.049684 -0.662597 14 1 0 -3.050892 -1.770034 -0.824696 15 1 0 -2.803295 2.054461 -0.374844 16 1 0 -1.448916 3.035659 0.292890 17 1 0 0.274998 -2.261059 1.925758 18 1 0 1.000887 0.122767 2.666255 19 8 0 2.733962 0.271360 -0.286829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6641428 0.9801781 0.8641000 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2204052403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo Product Optimisation PM6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001093 0.000026 -0.000232 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340874430738E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121257 0.000097558 0.000099089 2 6 0.000179072 0.000106746 0.000064477 3 6 0.000141075 0.000036345 -0.000035694 4 6 -0.000007468 -0.000077358 -0.000116606 5 1 -0.000008121 0.000005436 0.000023202 6 1 0.000023117 -0.000065226 0.000002091 7 6 0.000002666 0.000145662 0.000108275 8 6 0.000045924 -0.000189438 0.000134519 9 16 0.000027665 0.000067315 -0.000026918 10 8 -0.000030494 -0.000009852 0.000052262 11 6 -0.000012926 -0.000169559 -0.000133719 12 6 -0.000110710 0.000078263 -0.000102540 13 1 -0.000013649 0.000019998 -0.000007214 14 1 -0.000018973 0.000029925 0.000016979 15 1 0.000016006 -0.000040444 -0.000028023 16 1 -0.000001182 0.000045718 0.000033859 17 1 -0.000016457 -0.000027906 0.000027245 18 1 -0.000019971 0.000000853 -0.000049617 19 8 -0.000074318 -0.000054036 -0.000061667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189438 RMS 0.000075942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178088 RMS 0.000038115 Search for a local minimum. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 10 9 12 13 11 14 15 16 17 18 19 20 21 DE= -6.45D-07 DEPred=-1.17D-06 R= 5.52D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 2.9271D-01 5.0224D-02 Trust test= 5.52D-01 RLast= 1.67D-02 DXMaxT set to 1.74D-01 ITU= 1 1 1 0 1 1 -1 0 -1 -1 0 -1 0 -1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00287 0.00425 0.00639 0.00702 0.01501 Eigenvalues --- 0.01567 0.01726 0.01890 0.02055 0.04157 Eigenvalues --- 0.04368 0.04516 0.04820 0.05641 0.07576 Eigenvalues --- 0.07811 0.08621 0.10220 0.12457 0.13107 Eigenvalues --- 0.13510 0.14870 0.15964 0.16002 0.16011 Eigenvalues --- 0.16051 0.16101 0.17752 0.20410 0.23506 Eigenvalues --- 0.25055 0.25546 0.27435 0.27954 0.28800 Eigenvalues --- 0.29650 0.30265 0.30823 0.31530 0.32400 Eigenvalues --- 0.35673 0.37138 0.37191 0.37230 0.37244 Eigenvalues --- 0.37429 0.38024 0.51163 0.65517 0.78294 Eigenvalues --- 0.80254 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.81475442D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.71599 0.29839 -0.06380 0.00812 0.04129 Iteration 1 RMS(Cart)= 0.00064157 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82250 0.00011 0.00010 0.00029 0.00039 2.82289 R2 2.53834 -0.00009 -0.00006 -0.00006 -0.00012 2.53823 R3 2.04808 0.00001 -0.00001 0.00003 0.00002 2.04809 R4 2.08722 0.00007 0.00008 0.00015 0.00023 2.08745 R5 2.84766 -0.00004 -0.00007 -0.00005 -0.00012 2.84754 R6 3.55407 0.00005 -0.00032 0.00010 -0.00023 3.55384 R7 2.84910 0.00005 0.00016 0.00004 0.00020 2.84931 R8 2.09381 0.00001 0.00002 0.00003 0.00004 2.09385 R9 2.89143 -0.00002 0.00000 0.00002 0.00001 2.89144 R10 2.73396 -0.00005 -0.00030 0.00009 -0.00021 2.73375 R11 2.04075 0.00001 -0.00004 0.00005 0.00002 2.04077 R12 2.80670 0.00004 0.00005 0.00010 0.00015 2.80685 R13 2.51908 -0.00018 -0.00010 -0.00012 -0.00022 2.51886 R14 2.52470 -0.00016 0.00002 -0.00026 -0.00024 2.52445 R15 3.20695 -0.00001 0.00052 -0.00030 0.00022 3.20717 R16 2.75168 0.00011 0.00005 0.00022 0.00027 2.75195 R17 2.04394 -0.00002 -0.00002 -0.00001 -0.00003 2.04391 R18 2.04342 0.00003 0.00002 0.00008 0.00010 2.04352 R19 2.04243 -0.00003 -0.00001 -0.00007 -0.00008 2.04235 R20 2.04065 -0.00004 -0.00002 -0.00009 -0.00011 2.04054 A1 2.02705 0.00001 -0.00001 -0.00003 -0.00004 2.02701 A2 2.06975 0.00001 -0.00005 0.00012 0.00007 2.06982 A3 2.18575 -0.00002 0.00001 -0.00010 -0.00009 2.18566 A4 1.97859 0.00001 -0.00019 0.00015 -0.00004 1.97854 A5 1.94063 -0.00001 0.00004 -0.00021 -0.00017 1.94046 A6 1.82185 -0.00006 0.00006 -0.00031 -0.00025 1.82160 A7 1.98306 -0.00001 0.00000 -0.00006 -0.00006 1.98300 A8 1.92662 0.00000 0.00009 -0.00011 -0.00001 1.92661 A9 1.79724 0.00007 0.00003 0.00056 0.00059 1.79783 A10 2.00662 0.00000 -0.00003 -0.00008 -0.00011 2.00652 A11 1.89189 -0.00001 -0.00020 0.00017 -0.00003 1.89186 A12 1.90243 -0.00003 -0.00004 -0.00020 -0.00024 1.90220 A13 1.99808 -0.00001 -0.00008 -0.00007 -0.00015 1.99793 A14 1.80257 0.00000 0.00003 0.00020 0.00023 1.80279 A15 1.85225 0.00005 0.00037 -0.00003 0.00033 1.85258 A16 2.00913 0.00000 -0.00004 0.00002 -0.00002 2.00910 A17 2.19490 -0.00003 0.00001 -0.00016 -0.00014 2.19476 A18 2.07873 0.00003 0.00005 0.00015 0.00020 2.07893 A19 1.95362 0.00002 0.00000 0.00008 0.00008 1.95371 A20 2.13662 -0.00002 0.00002 -0.00011 -0.00008 2.13654 A21 2.19292 0.00001 -0.00003 0.00003 0.00000 2.19292 A22 1.96592 -0.00003 -0.00009 -0.00007 -0.00016 1.96576 A23 2.13799 0.00004 0.00012 0.00006 0.00018 2.13818 A24 2.17921 -0.00002 -0.00004 0.00001 -0.00003 2.17919 A25 1.68764 -0.00001 -0.00001 0.00005 0.00004 1.68768 A26 1.86191 -0.00002 0.00010 -0.00018 -0.00008 1.86182 A27 1.94711 0.00002 -0.00024 0.00002 -0.00021 1.94690 A28 2.04341 0.00002 -0.00014 0.00002 -0.00012 2.04329 A29 2.15671 0.00002 0.00004 0.00006 0.00010 2.15681 A30 2.15395 0.00000 0.00000 0.00002 0.00002 2.15396 A31 1.97253 -0.00002 -0.00004 -0.00008 -0.00012 1.97241 A32 2.15397 0.00002 0.00004 0.00008 0.00012 2.15409 A33 2.15853 0.00002 0.00006 0.00009 0.00014 2.15867 A34 1.97066 -0.00005 -0.00009 -0.00017 -0.00026 1.97040 D1 -3.13973 0.00002 0.00019 0.00050 0.00069 -3.13904 D2 0.88387 0.00003 0.00032 0.00065 0.00097 0.88483 D3 -1.04237 -0.00001 0.00024 0.00025 0.00049 -1.04189 D4 -0.03445 0.00000 -0.00115 0.00018 -0.00098 -0.03542 D5 -2.29403 0.00001 -0.00103 0.00032 -0.00070 -2.29474 D6 2.06291 -0.00004 -0.00111 -0.00008 -0.00118 2.06172 D7 -0.00067 -0.00001 -0.00048 -0.00063 -0.00112 -0.00179 D8 3.10889 0.00002 0.00045 -0.00019 0.00026 3.10915 D9 -3.10323 0.00001 0.00096 -0.00029 0.00067 -3.10255 D10 0.00633 0.00004 0.00189 0.00015 0.00205 0.00838 D11 -0.78968 0.00000 0.00049 -0.00051 -0.00002 -0.78969 D12 2.36338 0.00001 0.00127 -0.00087 0.00040 2.36378 D13 -3.04690 -0.00001 0.00072 -0.00047 0.00025 -3.04665 D14 0.10616 0.00001 0.00150 -0.00083 0.00067 0.10683 D15 1.15232 -0.00004 0.00059 -0.00066 -0.00008 1.15225 D16 -1.97781 -0.00003 0.00137 -0.00103 0.00034 -1.97746 D17 1.00578 0.00002 0.00010 0.00046 0.00056 1.00635 D18 -1.00005 0.00002 0.00033 0.00047 0.00080 -0.99924 D19 3.13765 0.00000 -0.00004 0.00040 0.00035 3.13800 D20 1.13182 0.00000 0.00019 0.00040 0.00059 1.13241 D21 -1.02287 0.00003 0.00002 0.00059 0.00061 -1.02225 D22 -3.02870 0.00002 0.00025 0.00060 0.00085 -3.02784 D23 3.10864 0.00003 0.00043 0.00054 0.00097 3.10961 D24 -0.00321 0.00000 -0.00043 0.00013 -0.00030 -0.00351 D25 -0.91361 0.00001 0.00013 0.00053 0.00066 -0.91296 D26 2.25773 -0.00001 -0.00073 0.00012 -0.00062 2.25711 D27 1.09517 0.00004 0.00043 0.00048 0.00091 1.09608 D28 -2.01667 0.00002 -0.00043 0.00007 -0.00036 -2.01703 D29 0.94616 0.00001 0.00069 -0.00040 0.00029 0.94645 D30 -2.18831 0.00000 0.00106 -0.00060 0.00046 -2.18785 D31 -3.07135 -0.00001 0.00041 -0.00042 0.00000 -3.07135 D32 0.07737 -0.00001 0.00079 -0.00062 0.00017 0.07754 D33 -1.09516 0.00003 0.00064 -0.00023 0.00041 -1.09475 D34 2.05356 0.00002 0.00102 -0.00044 0.00058 2.05414 D35 -0.92680 -0.00001 0.00000 0.00035 0.00035 -0.92644 D36 -3.06806 0.00000 0.00003 0.00044 0.00047 -3.06760 D37 1.10744 -0.00001 -0.00006 0.00044 0.00038 1.10782 D38 -0.10750 0.00000 -0.00091 0.00049 -0.00042 -0.10791 D39 3.02232 -0.00001 -0.00171 0.00087 -0.00085 3.02147 D40 3.02669 0.00001 -0.00130 0.00070 -0.00060 3.02610 D41 -0.12668 -0.00001 -0.00211 0.00108 -0.00103 -0.12771 D42 3.13208 0.00000 -0.00018 0.00004 -0.00014 3.13194 D43 -0.01062 0.00002 -0.00022 0.00046 0.00024 -0.01037 D44 -0.00138 0.00000 0.00025 -0.00020 0.00005 -0.00133 D45 3.13911 0.00001 0.00021 0.00023 0.00044 3.13955 D46 3.13096 -0.00003 -0.00080 0.00028 -0.00052 3.13045 D47 -0.01851 -0.00002 -0.00100 0.00065 -0.00036 -0.01887 D48 0.00226 -0.00001 0.00009 -0.00013 -0.00005 0.00222 D49 3.13598 0.00000 -0.00012 0.00024 0.00011 3.13609 D50 -0.06555 -0.00003 -0.00015 -0.00066 -0.00081 -0.06636 D51 1.87042 -0.00005 -0.00011 -0.00084 -0.00095 1.86948 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.003473 0.001800 NO RMS Displacement 0.000642 0.001200 YES Predicted change in Energy=-3.809663D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.320769 -1.107011 2.095785 2 6 0 1.156007 -1.329333 2.130059 3 6 0 0.383045 1.194797 2.042034 4 6 0 -0.725579 0.172878 2.049673 5 1 0 0.047380 2.248417 1.971882 6 1 0 1.437562 -2.396912 2.164882 7 6 0 1.316074 0.903844 3.219305 8 6 0 1.806926 -0.497959 3.205107 9 16 0 1.784132 -0.537553 0.544106 10 8 0 1.177501 1.018473 0.845993 11 6 0 1.620818 1.824342 4.133907 12 6 0 2.732912 -0.991105 4.032114 13 1 0 2.270825 1.636830 4.977805 14 1 0 1.243355 2.837376 4.107960 15 1 0 3.216323 -0.405807 4.801396 16 1 0 3.072529 -2.015834 4.008151 17 1 0 -1.750293 0.508848 1.991969 18 1 0 -0.974953 -1.970826 2.073433 19 8 0 1.077834 -1.183351 -0.553530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493809 0.000000 3 C 2.407605 2.641297 0.000000 4 C 1.343173 2.409038 1.507787 0.000000 5 H 3.377837 3.748915 1.108019 2.216163 0.000000 6 H 2.181821 1.104631 3.745326 3.360992 4.852724 7 C 2.825790 2.489811 1.530087 2.463879 2.230141 8 C 2.475606 1.506853 2.499119 2.863325 3.487037 9 S 2.676303 1.880613 2.684748 3.011659 3.580011 10 O 2.885216 2.676094 1.446639 2.405324 2.014339 11 C 4.064054 3.765253 2.510845 3.546399 2.707379 12 C 3.617702 2.493761 3.776303 4.152841 4.685205 13 H 4.748795 4.260352 3.518218 4.437967 3.788578 14 H 4.696118 4.613154 2.776013 3.900359 2.517948 15 H 4.508108 3.497691 4.266553 4.842049 5.009316 16 H 3.999696 2.769760 4.626780 4.801220 5.610860 17 H 2.159935 3.441592 2.241464 1.079928 2.501625 18 H 1.083805 2.226142 3.444752 2.158291 4.342521 19 O 2.996796 2.688693 3.588213 3.445042 4.383671 6 7 8 9 10 6 H 0.000000 7 C 3.467211 0.000000 8 C 2.196479 1.485324 0.000000 9 S 2.490831 3.074637 2.661393 0.000000 10 O 3.670415 2.380116 2.874223 1.697161 0.000000 11 C 4.661505 1.332923 2.508065 4.300221 3.414137 12 C 2.672224 2.501783 1.335884 3.643089 4.075423 13 H 4.987778 2.130995 2.813358 4.962106 4.318517 14 H 5.586684 2.129212 3.501030 4.937980 3.735395 15 H 3.752292 2.798060 2.131439 4.493668 4.672320 16 H 2.493186 3.497417 2.133208 3.980564 4.774661 17 H 4.316915 3.326407 3.890909 3.960230 3.185114 18 H 2.451559 3.850397 3.344978 3.464919 3.882728 19 O 2.998649 4.318266 3.889561 1.456267 2.610867 11 12 13 14 15 11 C 0.000000 12 C 3.028838 0.000000 13 H 1.081588 2.830882 0.000000 14 H 1.081383 4.108747 1.803784 0.000000 15 H 2.822187 1.080766 2.257753 3.858975 0.000000 16 H 4.107339 1.079807 3.863277 5.187436 1.800584 17 H 4.205094 5.148901 5.133902 4.342970 5.778992 18 H 5.038541 4.306339 5.655585 5.672654 5.240025 19 O 5.595812 4.878972 6.322366 6.158176 5.818328 16 17 18 19 16 H 0.000000 17 H 5.805051 0.000000 18 H 4.486343 2.599341 0.000000 19 O 5.047847 4.164301 3.425636 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.540732 -0.127434 1.717124 2 6 0 0.334822 0.959757 0.713589 3 6 0 -0.401902 -1.457630 -0.054481 4 6 0 0.170766 -1.361430 1.337000 5 1 0 -0.676763 -2.481312 -0.377332 6 1 0 0.656553 1.953725 1.072373 7 6 0 -1.526172 -0.428145 -0.186181 8 6 0 -1.070437 0.939922 0.170028 9 16 0 1.368460 0.431171 -0.765903 10 8 0 0.613195 -1.069083 -1.009140 11 6 0 -2.758518 -0.761091 -0.569788 12 6 0 -1.798667 2.050029 0.021944 13 1 0 -3.569069 -0.050775 -0.660841 14 1 0 -3.050951 -1.770917 -0.823014 15 1 0 -2.803701 2.054036 -0.375479 16 1 0 -1.449805 3.035574 0.292094 17 1 0 0.275952 -2.260951 1.925255 18 1 0 1.001458 0.122737 2.665692 19 8 0 2.733957 0.270994 -0.285825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6645016 0.9801577 0.8639964 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2217007066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo Product Optimisation PM6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000015 -0.000076 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340879009985E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016037 0.000011895 -0.000050850 2 6 0.000039967 0.000025943 0.000095550 3 6 0.000048873 0.000008197 -0.000033246 4 6 -0.000004739 -0.000006684 0.000037116 5 1 0.000001428 -0.000004170 0.000007475 6 1 0.000001949 -0.000010270 -0.000001041 7 6 -0.000015097 0.000027427 0.000005477 8 6 -0.000038192 -0.000055585 -0.000007009 9 16 -0.000016738 0.000058854 -0.000099061 10 8 0.000017542 -0.000030141 0.000037545 11 6 -0.000009649 -0.000054268 -0.000023804 12 6 -0.000008164 0.000025921 -0.000016147 13 1 -0.000001301 0.000015782 -0.000001604 14 1 -0.000001139 0.000017920 0.000009076 15 1 0.000015367 -0.000017738 -0.000002313 16 1 0.000001943 0.000008128 0.000024575 17 1 -0.000002749 -0.000009266 -0.000006855 18 1 -0.000002447 -0.000003669 0.000001755 19 8 -0.000010819 -0.000008277 0.000023362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099061 RMS 0.000029246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056804 RMS 0.000013882 Search for a local minimum. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 10 9 12 13 11 14 15 16 17 18 19 20 21 22 DE= -4.58D-07 DEPred=-3.81D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 4.91D-03 DXMaxT set to 1.74D-01 ITU= 0 1 1 1 0 1 1 -1 0 -1 -1 0 -1 0 -1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00313 0.00427 0.00638 0.00710 0.01402 Eigenvalues --- 0.01532 0.01877 0.02014 0.02192 0.04174 Eigenvalues --- 0.04386 0.04546 0.04792 0.05634 0.07355 Eigenvalues --- 0.07771 0.08655 0.10398 0.10729 0.12492 Eigenvalues --- 0.13523 0.14156 0.15853 0.16003 0.16004 Eigenvalues --- 0.16054 0.16077 0.17861 0.20516 0.23973 Eigenvalues --- 0.24811 0.25414 0.27428 0.27994 0.28711 Eigenvalues --- 0.29730 0.30417 0.30883 0.31568 0.32857 Eigenvalues --- 0.34632 0.37058 0.37158 0.37215 0.37231 Eigenvalues --- 0.37273 0.37858 0.51785 0.65472 0.79703 Eigenvalues --- 0.80609 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-6.14384306D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29944 -0.23498 -0.09406 0.00814 0.02146 Iteration 1 RMS(Cart)= 0.00039991 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82289 0.00001 0.00010 0.00003 0.00013 2.82302 R2 2.53823 -0.00002 -0.00006 -0.00002 -0.00008 2.53815 R3 2.04809 0.00000 0.00001 0.00001 0.00002 2.04812 R4 2.08745 0.00001 0.00006 0.00003 0.00009 2.08754 R5 2.84754 -0.00003 -0.00004 -0.00010 -0.00014 2.84740 R6 3.55384 0.00006 -0.00004 0.00018 0.00014 3.55398 R7 2.84931 0.00001 0.00005 0.00004 0.00009 2.84940 R8 2.09385 0.00000 0.00002 -0.00002 0.00000 2.09385 R9 2.89144 -0.00002 0.00001 -0.00013 -0.00012 2.89132 R10 2.73375 -0.00002 -0.00004 -0.00004 -0.00008 2.73367 R11 2.04077 0.00000 0.00001 0.00001 0.00002 2.04079 R12 2.80685 0.00001 0.00005 -0.00004 0.00001 2.80687 R13 2.51886 -0.00003 -0.00003 -0.00001 -0.00004 2.51882 R14 2.52445 0.00000 -0.00008 0.00005 -0.00003 2.52442 R15 3.20717 -0.00003 0.00007 -0.00019 -0.00012 3.20705 R16 2.75195 -0.00001 0.00007 0.00000 0.00007 2.75202 R17 2.04391 0.00000 0.00000 -0.00001 -0.00001 2.04389 R18 2.04352 0.00002 0.00004 0.00006 0.00010 2.04361 R19 2.04235 0.00000 -0.00002 -0.00002 -0.00004 2.04231 R20 2.04054 -0.00001 -0.00003 -0.00003 -0.00006 2.04048 A1 2.02701 0.00000 0.00000 -0.00005 -0.00004 2.02697 A2 2.06982 0.00000 0.00002 0.00003 0.00005 2.06987 A3 2.18566 0.00000 -0.00003 0.00003 0.00000 2.18566 A4 1.97854 0.00000 -0.00001 0.00002 0.00001 1.97855 A5 1.94046 0.00000 -0.00004 0.00002 -0.00001 1.94045 A6 1.82160 -0.00003 -0.00012 -0.00042 -0.00054 1.82106 A7 1.98300 0.00000 -0.00002 0.00001 -0.00001 1.98299 A8 1.92661 0.00000 0.00000 -0.00009 -0.00009 1.92652 A9 1.79783 0.00002 0.00020 0.00045 0.00065 1.79847 A10 2.00652 0.00000 -0.00004 -0.00001 -0.00005 2.00647 A11 1.89186 -0.00001 -0.00002 -0.00004 -0.00007 1.89180 A12 1.90220 -0.00001 -0.00006 0.00011 0.00005 1.90224 A13 1.99793 0.00000 -0.00004 -0.00008 -0.00011 1.99782 A14 1.80279 0.00000 0.00008 0.00008 0.00016 1.80296 A15 1.85258 0.00002 0.00010 -0.00004 0.00005 1.85264 A16 2.00910 0.00000 -0.00001 0.00000 -0.00001 2.00909 A17 2.19476 -0.00001 -0.00005 -0.00009 -0.00014 2.19462 A18 2.07893 0.00001 0.00006 0.00007 0.00012 2.07906 A19 1.95371 0.00001 0.00002 0.00003 0.00005 1.95375 A20 2.13654 -0.00001 -0.00003 -0.00004 -0.00006 2.13647 A21 2.19292 0.00000 0.00001 0.00000 0.00001 2.19293 A22 1.96576 -0.00001 -0.00004 0.00002 -0.00002 1.96574 A23 2.13818 0.00003 0.00005 0.00008 0.00013 2.13831 A24 2.17919 -0.00002 -0.00001 -0.00011 -0.00013 2.17906 A25 1.68768 -0.00001 0.00000 -0.00006 -0.00006 1.68762 A26 1.86182 -0.00002 -0.00002 -0.00027 -0.00029 1.86153 A27 1.94690 0.00002 -0.00003 0.00012 0.00009 1.94698 A28 2.04329 0.00002 -0.00002 0.00007 0.00005 2.04334 A29 2.15681 0.00001 0.00005 0.00008 0.00013 2.15694 A30 2.15396 0.00000 0.00002 0.00003 0.00005 2.15402 A31 1.97241 -0.00002 -0.00007 -0.00012 -0.00019 1.97223 A32 2.15409 0.00002 0.00005 0.00010 0.00015 2.15424 A33 2.15867 0.00001 0.00006 0.00009 0.00016 2.15883 A34 1.97040 -0.00003 -0.00011 -0.00020 -0.00031 1.97009 D1 -3.13904 0.00000 0.00014 -0.00052 -0.00037 -3.13941 D2 0.88483 0.00000 0.00020 -0.00057 -0.00036 0.88447 D3 -1.04189 -0.00002 0.00006 -0.00088 -0.00083 -1.04271 D4 -0.03542 0.00001 -0.00010 -0.00019 -0.00029 -0.03571 D5 -2.29474 0.00001 -0.00004 -0.00024 -0.00028 -2.29501 D6 2.06172 -0.00001 -0.00019 -0.00055 -0.00074 2.06099 D7 -0.00179 0.00001 -0.00023 0.00103 0.00080 -0.00099 D8 3.10915 0.00001 -0.00023 0.00021 -0.00002 3.10913 D9 -3.10255 0.00000 0.00002 0.00068 0.00070 -3.10185 D10 0.00838 0.00000 0.00003 -0.00014 -0.00011 0.00827 D11 -0.78969 0.00000 0.00003 -0.00050 -0.00048 -0.79017 D12 2.36378 0.00000 -0.00006 0.00044 0.00038 2.36416 D13 -3.04665 0.00000 0.00008 -0.00056 -0.00048 -3.04713 D14 0.10683 0.00000 -0.00001 0.00039 0.00038 0.10720 D15 1.15225 -0.00002 -0.00003 -0.00075 -0.00077 1.15147 D16 -1.97746 -0.00002 -0.00012 0.00020 0.00008 -1.97738 D17 1.00635 0.00002 0.00020 0.00042 0.00063 1.00697 D18 -0.99924 0.00001 0.00025 0.00039 0.00063 -0.99861 D19 3.13800 0.00000 0.00012 0.00015 0.00027 3.13827 D20 1.13241 -0.00001 0.00016 0.00011 0.00028 1.13269 D21 -1.02225 0.00002 0.00021 0.00038 0.00059 -1.02166 D22 -3.02784 0.00001 0.00025 0.00034 0.00060 -3.02725 D23 3.10961 0.00000 0.00023 -0.00050 -0.00026 3.10935 D24 -0.00351 0.00001 0.00023 0.00027 0.00050 -0.00300 D25 -0.91296 -0.00001 0.00013 -0.00065 -0.00052 -0.91347 D26 2.25711 0.00000 0.00013 0.00012 0.00025 2.25736 D27 1.09608 0.00001 0.00020 -0.00066 -0.00047 1.09562 D28 -2.01703 0.00001 0.00020 0.00010 0.00030 -2.01674 D29 0.94645 0.00001 0.00009 -0.00040 -0.00030 0.94614 D30 -2.18785 0.00000 0.00008 0.00030 0.00039 -2.18746 D31 -3.07135 0.00000 -0.00001 -0.00051 -0.00052 -3.07187 D32 0.07754 0.00000 -0.00002 0.00019 0.00017 0.07771 D33 -1.09475 0.00001 0.00013 -0.00048 -0.00035 -1.09511 D34 2.05414 0.00001 0.00012 0.00022 0.00034 2.05448 D35 -0.92644 0.00000 0.00015 0.00025 0.00039 -0.92605 D36 -3.06760 0.00000 0.00018 0.00016 0.00034 -3.06725 D37 1.10782 0.00000 0.00014 0.00023 0.00037 1.10819 D38 -0.10791 0.00000 -0.00013 0.00080 0.00067 -0.10724 D39 3.02147 -0.00001 -0.00003 -0.00017 -0.00020 3.02126 D40 3.02610 0.00000 -0.00012 0.00007 -0.00004 3.02605 D41 -0.12771 -0.00001 -0.00003 -0.00090 -0.00092 -0.12863 D42 3.13194 0.00000 -0.00003 -0.00029 -0.00032 3.13162 D43 -0.01037 0.00000 0.00018 -0.00053 -0.00035 -0.01072 D44 -0.00133 0.00000 -0.00004 0.00051 0.00047 -0.00085 D45 3.13955 0.00000 0.00017 0.00027 0.00044 3.13999 D46 3.13045 -0.00001 -0.00003 -0.00066 -0.00070 3.12975 D47 -0.01887 -0.00001 0.00010 -0.00102 -0.00092 -0.01978 D48 0.00222 0.00000 -0.00013 0.00040 0.00026 0.00248 D49 3.13609 -0.00001 0.00000 0.00004 0.00005 3.13614 D50 -0.06636 -0.00001 -0.00028 -0.00026 -0.00054 -0.06690 D51 1.86948 -0.00004 -0.00031 -0.00056 -0.00087 1.86861 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002590 0.001800 NO RMS Displacement 0.000400 0.001200 YES Predicted change in Energy=-1.252344D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.320587 -1.106997 2.095424 2 6 0 1.156258 -1.329266 2.130048 3 6 0 0.383296 1.194799 2.042020 4 6 0 -0.725384 0.172870 2.049858 5 1 0 0.047582 2.248414 1.972055 6 1 0 1.437882 -2.396882 2.164779 7 6 0 1.316331 0.903870 3.219210 8 6 0 1.806808 -0.498073 3.205354 9 16 0 1.783736 -0.537630 0.543678 10 8 0 1.177613 1.018449 0.845944 11 6 0 1.620783 1.824320 4.133929 12 6 0 2.732905 -0.991024 4.032328 13 1 0 2.270561 1.636931 4.978022 14 1 0 1.243306 2.837403 4.107973 15 1 0 3.216531 -0.405686 4.801416 16 1 0 3.072451 -2.015755 4.008825 17 1 0 -1.750142 0.508720 1.991989 18 1 0 -0.974768 -1.970815 2.072493 19 8 0 1.076463 -1.183536 -0.553315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493879 0.000000 3 C 2.407607 2.641236 0.000000 4 C 1.343130 2.409029 1.507837 0.000000 5 H 3.377803 3.748856 1.108018 2.216171 0.000000 6 H 2.181931 1.104681 3.745316 3.361034 4.852716 7 C 2.825948 2.489738 1.530023 2.463807 2.230004 8 C 2.475589 1.506778 2.499110 2.863099 3.486990 9 S 2.675867 1.880687 2.684692 3.011489 3.580018 10 O 2.885017 2.676032 1.446595 2.405371 2.014425 11 C 4.064116 3.765160 2.510727 3.546144 2.707123 12 C 3.617853 2.493771 3.776216 4.152662 4.685045 13 H 4.748953 4.260393 3.518146 4.437714 3.788322 14 H 4.696212 4.613122 2.775954 3.900168 2.517699 15 H 4.508374 3.497704 4.266502 4.841952 5.009169 16 H 3.999956 2.769993 4.626827 4.801165 5.610829 17 H 2.159831 3.441572 2.241599 1.079941 2.501748 18 H 1.083817 2.226246 3.444761 2.158261 4.342486 19 O 2.995567 2.688501 3.587857 3.444270 4.383420 6 7 8 9 10 6 H 0.000000 7 C 3.467212 0.000000 8 C 2.196446 1.485330 0.000000 9 S 2.490863 3.074876 2.662070 0.000000 10 O 3.670361 2.380076 2.874464 1.697095 0.000000 11 C 4.661496 1.332903 2.508061 4.300611 3.414186 12 C 2.672313 2.501693 1.335867 3.643785 4.075532 13 H 4.987919 2.131045 2.813478 4.962773 4.318694 14 H 5.586734 2.129267 3.501094 4.938330 3.735470 15 H 3.752374 2.798048 2.131494 4.494290 4.672377 16 H 2.493507 3.497379 2.133254 3.981568 4.775000 17 H 4.316929 3.326480 3.890730 3.959892 3.185120 18 H 2.451719 3.850702 3.345072 3.464194 3.882379 19 O 2.998477 4.318187 3.889840 1.456304 2.610918 11 12 13 14 15 11 C 0.000000 12 C 3.028746 0.000000 13 H 1.081582 2.830944 0.000000 14 H 1.081434 4.108708 1.803710 0.000000 15 H 2.822211 1.080746 2.257949 3.859029 0.000000 16 H 4.107209 1.079777 3.863222 5.187364 1.800357 17 H 4.204979 5.148779 5.133741 4.342911 5.779002 18 H 5.038795 4.306713 5.655978 5.672917 5.240576 19 O 5.595867 4.879445 6.322704 6.158196 5.818770 16 17 18 19 16 H 0.000000 17 H 5.804998 0.000000 18 H 4.486801 2.599189 0.000000 19 O 5.048730 4.163172 3.423774 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541252 -0.126655 1.716718 2 6 0 0.334616 0.960226 0.712893 3 6 0 -0.401732 -1.457518 -0.054201 4 6 0 0.170975 -1.360720 1.337276 5 1 0 -0.676604 -2.481354 -0.376551 6 1 0 0.656296 1.954431 1.071220 7 6 0 -1.526161 -0.428330 -0.186116 8 6 0 -1.070829 0.939892 0.170040 9 16 0 1.368664 0.430966 -0.766166 10 8 0 0.613200 -1.069172 -1.009050 11 6 0 -2.758540 -0.761767 -0.569117 12 6 0 -1.799363 2.049719 0.021497 13 1 0 -3.569429 -0.051838 -0.660099 14 1 0 -3.050824 -1.771784 -0.821971 15 1 0 -2.804339 2.053458 -0.376023 16 1 0 -1.451056 3.035472 0.291478 17 1 0 0.276635 -2.259988 1.925856 18 1 0 1.002608 0.123820 2.664913 19 8 0 2.733898 0.270827 -0.285214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6648202 0.9800883 0.8639316 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2238170233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo Product Optimisation PM6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000165 -0.000026 -0.000067 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340879867329E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017884 -0.000046567 0.000003887 2 6 -0.000025252 -0.000032146 0.000065253 3 6 -0.000001001 0.000010446 0.000000308 4 6 -0.000015575 0.000042411 -0.000041976 5 1 0.000001792 -0.000002742 -0.000010445 6 1 -0.000005794 0.000013577 0.000000899 7 6 -0.000055957 -0.000007237 0.000059545 8 6 0.000047384 0.000004503 -0.000087403 9 16 -0.000013620 0.000037789 -0.000073508 10 8 0.000018905 -0.000018691 0.000012999 11 6 0.000002417 -0.000001170 -0.000001457 12 6 -0.000007813 -0.000000725 0.000016228 13 1 0.000001795 0.000004210 -0.000003614 14 1 0.000006266 -0.000004015 -0.000000799 15 1 0.000004810 0.000002178 0.000005049 16 1 0.000001100 -0.000010234 0.000004086 17 1 0.000006610 0.000005479 0.000007254 18 1 0.000005872 -0.000002158 0.000012045 19 8 0.000010176 0.000005093 0.000031650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087403 RMS 0.000026242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046215 RMS 0.000010214 Search for a local minimum. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 10 9 12 13 11 14 15 16 17 18 19 20 21 22 23 DE= -8.57D-08 DEPred=-1.25D-07 R= 6.85D-01 Trust test= 6.85D-01 RLast= 3.70D-03 DXMaxT set to 1.74D-01 ITU= 0 0 1 1 1 0 1 1 -1 0 -1 -1 0 -1 0 -1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00291 0.00422 0.00701 0.00947 0.01488 Eigenvalues --- 0.01678 0.01845 0.01987 0.02172 0.03742 Eigenvalues --- 0.04362 0.04572 0.04805 0.05545 0.06808 Eigenvalues --- 0.07686 0.08565 0.08854 0.10418 0.12514 Eigenvalues --- 0.13490 0.14071 0.15906 0.16004 0.16012 Eigenvalues --- 0.16055 0.16110 0.17984 0.20504 0.24089 Eigenvalues --- 0.24484 0.25274 0.27432 0.28199 0.28423 Eigenvalues --- 0.29011 0.30327 0.30887 0.31608 0.32854 Eigenvalues --- 0.35044 0.37110 0.37177 0.37230 0.37238 Eigenvalues --- 0.37512 0.38110 0.51993 0.66673 0.80709 Eigenvalues --- 0.81092 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-3.83280210D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.61276 0.81957 -0.28514 -0.17258 0.02538 Iteration 1 RMS(Cart)= 0.00026975 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82302 -0.00001 0.00006 -0.00005 0.00002 2.82304 R2 2.53815 0.00005 -0.00004 0.00006 0.00002 2.53817 R3 2.04812 0.00000 0.00001 0.00001 0.00002 2.04814 R4 2.08754 -0.00001 0.00003 -0.00005 -0.00002 2.08753 R5 2.84740 -0.00002 0.00001 -0.00014 -0.00013 2.84727 R6 3.55398 0.00004 -0.00003 0.00031 0.00028 3.55427 R7 2.84940 -0.00001 0.00000 -0.00003 -0.00003 2.84937 R8 2.09385 0.00000 0.00003 -0.00004 -0.00001 2.09384 R9 2.89132 0.00001 0.00006 -0.00006 -0.00001 2.89132 R10 2.73367 0.00000 0.00005 -0.00004 0.00002 2.73368 R11 2.04079 0.00000 0.00002 0.00000 0.00002 2.04081 R12 2.80687 0.00001 0.00004 -0.00002 0.00003 2.80689 R13 2.51882 0.00000 0.00001 0.00002 0.00002 2.51884 R14 2.52442 0.00002 -0.00009 0.00007 -0.00003 2.52440 R15 3.20705 -0.00002 -0.00002 -0.00019 -0.00021 3.20684 R16 2.75202 -0.00003 0.00008 -0.00014 -0.00006 2.75196 R17 2.04389 0.00000 0.00000 0.00000 0.00000 2.04390 R18 2.04361 -0.00001 0.00001 0.00003 0.00004 2.04366 R19 2.04231 0.00001 -0.00001 0.00001 0.00000 2.04231 R20 2.04048 0.00001 -0.00002 0.00001 -0.00001 2.04048 A1 2.02697 -0.00001 0.00002 0.00001 0.00003 2.02699 A2 2.06987 0.00000 0.00002 -0.00005 -0.00003 2.06984 A3 2.18566 0.00001 -0.00004 0.00003 -0.00001 2.18565 A4 1.97855 0.00000 0.00004 -0.00001 0.00002 1.97858 A5 1.94045 0.00001 -0.00007 0.00010 0.00003 1.94048 A6 1.82106 -0.00001 0.00003 -0.00024 -0.00021 1.82085 A7 1.98299 0.00000 -0.00002 0.00009 0.00007 1.98306 A8 1.92652 0.00001 0.00000 -0.00004 -0.00003 1.92648 A9 1.79847 -0.00001 0.00003 0.00008 0.00011 1.79858 A10 2.00647 0.00000 -0.00003 0.00004 0.00000 2.00647 A11 1.89180 0.00000 0.00007 -0.00006 0.00000 1.89180 A12 1.90224 0.00000 -0.00011 0.00000 -0.00011 1.90213 A13 1.99782 0.00001 0.00000 0.00002 0.00002 1.99783 A14 1.80296 0.00000 0.00006 -0.00002 0.00003 1.80299 A15 1.85264 0.00000 0.00001 0.00004 0.00005 1.85269 A16 2.00909 0.00000 0.00001 -0.00003 -0.00002 2.00907 A17 2.19462 0.00001 -0.00002 0.00001 -0.00001 2.19461 A18 2.07906 -0.00001 0.00003 0.00002 0.00005 2.07910 A19 1.95375 0.00000 0.00001 0.00000 0.00001 1.95377 A20 2.13647 0.00001 -0.00002 -0.00001 -0.00002 2.13645 A21 2.19293 0.00000 0.00001 0.00001 0.00002 2.19294 A22 1.96574 0.00001 -0.00003 0.00001 -0.00002 1.96572 A23 2.13831 0.00000 -0.00001 0.00008 0.00007 2.13838 A24 2.17906 -0.00001 0.00004 -0.00008 -0.00004 2.17902 A25 1.68762 0.00000 0.00003 -0.00007 -0.00003 1.68758 A26 1.86153 -0.00001 0.00006 -0.00021 -0.00015 1.86138 A27 1.94698 0.00001 -0.00002 0.00028 0.00025 1.94724 A28 2.04334 0.00001 -0.00002 0.00010 0.00007 2.04341 A29 2.15694 0.00000 0.00000 0.00008 0.00008 2.15702 A30 2.15402 0.00000 0.00000 0.00004 0.00004 2.15406 A31 1.97223 0.00000 0.00000 -0.00012 -0.00012 1.97211 A32 2.15424 0.00000 0.00000 0.00009 0.00009 2.15433 A33 2.15883 0.00000 0.00001 0.00007 0.00008 2.15891 A34 1.97009 0.00000 0.00000 -0.00016 -0.00016 1.96993 D1 -3.13941 0.00000 0.00032 0.00012 0.00044 -3.13897 D2 0.88447 0.00000 0.00039 -0.00008 0.00031 0.88478 D3 -1.04271 0.00001 0.00037 -0.00009 0.00028 -1.04244 D4 -0.03571 0.00000 0.00032 -0.00005 0.00027 -0.03544 D5 -2.29501 0.00000 0.00039 -0.00025 0.00013 -2.29488 D6 2.06099 0.00001 0.00037 -0.00026 0.00010 2.06109 D7 -0.00099 -0.00001 -0.00055 -0.00004 -0.00059 -0.00158 D8 3.10913 0.00000 -0.00005 0.00024 0.00018 3.10931 D9 -3.10185 -0.00001 -0.00055 0.00015 -0.00040 -3.10226 D10 0.00827 0.00000 -0.00005 0.00042 0.00037 0.00863 D11 -0.79017 0.00001 0.00003 0.00034 0.00037 -0.78980 D12 2.36416 0.00000 -0.00047 -0.00018 -0.00065 2.36351 D13 -3.04713 0.00001 0.00007 0.00019 0.00026 -3.04687 D14 0.10720 -0.00001 -0.00044 -0.00033 -0.00076 0.10644 D15 1.15147 0.00000 0.00006 0.00014 0.00019 1.15167 D16 -1.97738 -0.00001 -0.00045 -0.00038 -0.00082 -1.97820 D17 1.00697 0.00001 0.00001 0.00037 0.00038 1.00735 D18 -0.99861 0.00000 0.00000 0.00016 0.00016 -0.99845 D19 3.13827 0.00001 0.00007 0.00019 0.00026 3.13853 D20 1.13269 0.00000 0.00007 -0.00003 0.00004 1.13273 D21 -1.02166 0.00000 0.00006 0.00032 0.00039 -1.02128 D22 -3.02725 0.00000 0.00006 0.00011 0.00017 -3.02708 D23 3.10935 0.00000 0.00036 0.00001 0.00037 3.10971 D24 -0.00300 -0.00001 -0.00010 -0.00025 -0.00035 -0.00335 D25 -0.91347 0.00001 0.00039 0.00000 0.00039 -0.91308 D26 2.25736 0.00000 -0.00007 -0.00025 -0.00032 2.25704 D27 1.09562 0.00001 0.00038 0.00001 0.00040 1.09601 D28 -2.01674 0.00000 -0.00008 -0.00024 -0.00032 -2.01705 D29 0.94614 0.00001 0.00001 0.00028 0.00029 0.94644 D30 -2.18746 0.00000 -0.00029 -0.00021 -0.00050 -2.18796 D31 -3.07187 0.00001 0.00003 0.00029 0.00031 -3.07156 D32 0.07771 0.00000 -0.00028 -0.00020 -0.00048 0.07723 D33 -1.09511 0.00001 0.00010 0.00030 0.00040 -1.09471 D34 2.05448 0.00000 -0.00020 -0.00019 -0.00040 2.05408 D35 -0.92605 0.00000 0.00003 0.00035 0.00038 -0.92567 D36 -3.06725 0.00001 0.00009 0.00032 0.00041 -3.06684 D37 1.10819 0.00000 0.00006 0.00029 0.00036 1.10854 D38 -0.10724 -0.00002 -0.00013 -0.00042 -0.00056 -0.10780 D39 3.02126 0.00000 0.00038 0.00011 0.00049 3.02175 D40 3.02605 0.00000 0.00018 0.00009 0.00027 3.02632 D41 -0.12863 0.00001 0.00070 0.00061 0.00131 -0.12731 D42 3.13162 0.00001 0.00009 0.00039 0.00048 3.13209 D43 -0.01072 0.00000 0.00038 0.00027 0.00065 -0.01008 D44 -0.00085 0.00000 -0.00026 -0.00017 -0.00043 -0.00128 D45 3.13999 -0.00001 0.00003 -0.00029 -0.00026 3.13973 D46 3.12975 0.00001 0.00037 -0.00002 0.00036 3.13011 D47 -0.01978 0.00000 0.00068 -0.00011 0.00057 -0.01922 D48 0.00248 -0.00001 -0.00019 -0.00059 -0.00079 0.00170 D49 3.13614 -0.00001 0.00011 -0.00069 -0.00058 3.13556 D50 -0.06690 -0.00001 -0.00013 -0.00048 -0.00061 -0.06751 D51 1.86861 -0.00002 -0.00005 -0.00067 -0.00072 1.86789 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001396 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-1.116743D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3431 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,6) 1.1047 -DE/DX = 0.0 ! ! R5 R(2,8) 1.5068 -DE/DX = 0.0 ! ! R6 R(2,9) 1.8807 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5078 -DE/DX = 0.0 ! ! R8 R(3,5) 1.108 -DE/DX = 0.0 ! ! R9 R(3,7) 1.53 -DE/DX = 0.0 ! ! R10 R(3,10) 1.4466 -DE/DX = 0.0 ! ! R11 R(4,17) 1.0799 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4853 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3329 -DE/DX = 0.0 ! ! R14 R(8,12) 1.3359 -DE/DX = 0.0 ! ! R15 R(9,10) 1.6971 -DE/DX = 0.0 ! ! R16 R(9,19) 1.4563 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0816 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0814 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0807 -DE/DX = 0.0 ! ! R20 R(12,16) 1.0798 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.1366 -DE/DX = 0.0 ! ! A2 A(2,1,18) 118.5948 -DE/DX = 0.0 ! ! A3 A(4,1,18) 125.2289 -DE/DX = 0.0 ! ! A4 A(1,2,6) 113.3628 -DE/DX = 0.0 ! ! A5 A(1,2,8) 111.1795 -DE/DX = 0.0 ! ! A6 A(1,2,9) 104.339 -DE/DX = 0.0 ! ! A7 A(6,2,8) 113.617 -DE/DX = 0.0 ! ! A8 A(6,2,9) 110.3814 -DE/DX = 0.0 ! ! A9 A(8,2,9) 103.0449 -DE/DX = 0.0 ! ! A10 A(4,3,5) 114.962 -DE/DX = 0.0 ! ! A11 A(4,3,7) 108.392 -DE/DX = 0.0 ! ! A12 A(4,3,10) 108.9906 -DE/DX = 0.0 ! ! A13 A(5,3,7) 114.4665 -DE/DX = 0.0 ! ! A14 A(5,3,10) 103.3018 -DE/DX = 0.0 ! ! A15 A(7,3,10) 106.1483 -DE/DX = 0.0 ! ! A16 A(1,4,3) 115.1126 -DE/DX = 0.0 ! ! A17 A(1,4,17) 125.7424 -DE/DX = 0.0 ! ! A18 A(3,4,17) 119.1211 -DE/DX = 0.0 ! ! A19 A(3,7,8) 111.9418 -DE/DX = 0.0 ! ! A20 A(3,7,11) 122.4109 -DE/DX = 0.0 ! ! A21 A(8,7,11) 125.6455 -DE/DX = 0.0 ! ! A22 A(2,8,7) 112.6285 -DE/DX = 0.0 ! ! A23 A(2,8,12) 122.5162 -DE/DX = 0.0 ! ! A24 A(7,8,12) 124.8509 -DE/DX = 0.0 ! ! A25 A(2,9,10) 96.6934 -DE/DX = 0.0 ! ! A26 A(2,9,19) 106.658 -DE/DX = 0.0 ! ! A27 A(10,9,19) 111.554 -DE/DX = 0.0 ! ! A28 A(3,10,9) 117.0747 -DE/DX = 0.0 ! ! A29 A(7,11,13) 123.5837 -DE/DX = 0.0 ! ! A30 A(7,11,14) 123.4161 -DE/DX = 0.0 ! ! A31 A(13,11,14) 113.0002 -DE/DX = 0.0 ! ! A32 A(8,12,15) 123.429 -DE/DX = 0.0 ! ! A33 A(8,12,16) 123.6918 -DE/DX = 0.0 ! ! A34 A(15,12,16) 112.8778 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -179.875 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) 50.6765 -DE/DX = 0.0 ! ! D3 D(4,1,2,9) -59.7432 -DE/DX = 0.0 ! ! D4 D(18,1,2,6) -2.0461 -DE/DX = 0.0 ! ! D5 D(18,1,2,8) -131.4946 -DE/DX = 0.0 ! ! D6 D(18,1,2,9) 118.0858 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0567 -DE/DX = 0.0 ! ! D8 D(2,1,4,17) 178.14 -DE/DX = 0.0 ! ! D9 D(18,1,4,3) -177.723 -DE/DX = 0.0 ! ! D10 D(18,1,4,17) 0.4737 -DE/DX = 0.0 ! ! D11 D(1,2,8,7) -45.2736 -DE/DX = 0.0 ! ! D12 D(1,2,8,12) 135.4563 -DE/DX = 0.0 ! ! D13 D(6,2,8,7) -174.5875 -DE/DX = 0.0 ! ! D14 D(6,2,8,12) 6.1423 -DE/DX = 0.0 ! ! D15 D(9,2,8,7) 65.9746 -DE/DX = 0.0 ! ! D16 D(9,2,8,12) -113.2956 -DE/DX = 0.0 ! ! D17 D(1,2,9,10) 57.6954 -DE/DX = 0.0 ! ! D18 D(1,2,9,19) -57.2161 -DE/DX = 0.0 ! ! D19 D(6,2,9,10) 179.8097 -DE/DX = 0.0 ! ! D20 D(6,2,9,19) 64.8982 -DE/DX = 0.0 ! ! D21 D(8,2,9,10) -58.5369 -DE/DX = 0.0 ! ! D22 D(8,2,9,19) -173.4485 -DE/DX = 0.0 ! ! D23 D(5,3,4,1) 178.1525 -DE/DX = 0.0 ! ! D24 D(5,3,4,17) -0.1721 -DE/DX = 0.0 ! ! D25 D(7,3,4,1) -52.3382 -DE/DX = 0.0 ! ! D26 D(7,3,4,17) 129.3372 -DE/DX = 0.0 ! ! D27 D(10,3,4,1) 62.7741 -DE/DX = 0.0 ! ! D28 D(10,3,4,17) -115.5505 -DE/DX = 0.0 ! ! D29 D(4,3,7,8) 54.21 -DE/DX = 0.0 ! ! D30 D(4,3,7,11) -125.3323 -DE/DX = 0.0 ! ! D31 D(5,3,7,8) -176.0054 -DE/DX = 0.0 ! ! D32 D(5,3,7,11) 4.4523 -DE/DX = 0.0 ! ! D33 D(10,3,7,8) -62.745 -DE/DX = 0.0 ! ! D34 D(10,3,7,11) 117.7127 -DE/DX = 0.0 ! ! D35 D(4,3,10,9) -53.0588 -DE/DX = 0.0 ! ! D36 D(5,3,10,9) -175.7408 -DE/DX = 0.0 ! ! D37 D(7,3,10,9) 63.4945 -DE/DX = 0.0 ! ! D38 D(3,7,8,2) -6.1444 -DE/DX = 0.0 ! ! D39 D(3,7,8,12) 173.1057 -DE/DX = 0.0 ! ! D40 D(11,7,8,2) 173.3801 -DE/DX = 0.0 ! ! D41 D(11,7,8,12) -7.3698 -DE/DX = 0.0 ! ! D42 D(3,7,11,13) 179.4286 -DE/DX = 0.0 ! ! D43 D(3,7,11,14) -0.6145 -DE/DX = 0.0 ! ! D44 D(8,7,11,13) -0.049 -DE/DX = 0.0 ! ! D45 D(8,7,11,14) 179.908 -DE/DX = 0.0 ! ! D46 D(2,8,12,15) 179.3213 -DE/DX = 0.0 ! ! D47 D(2,8,12,16) -1.1334 -DE/DX = 0.0 ! ! D48 D(7,8,12,15) 0.1422 -DE/DX = 0.0 ! ! D49 D(7,8,12,16) 179.6875 -DE/DX = 0.0 ! ! D50 D(2,9,10,3) -3.8332 -DE/DX = 0.0 ! ! D51 D(19,9,10,3) 107.0634 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.320587 -1.106997 2.095424 2 6 0 1.156258 -1.329266 2.130048 3 6 0 0.383296 1.194799 2.042020 4 6 0 -0.725384 0.172870 2.049858 5 1 0 0.047582 2.248414 1.972055 6 1 0 1.437882 -2.396882 2.164779 7 6 0 1.316331 0.903870 3.219210 8 6 0 1.806808 -0.498073 3.205354 9 16 0 1.783736 -0.537630 0.543678 10 8 0 1.177613 1.018449 0.845944 11 6 0 1.620783 1.824320 4.133929 12 6 0 2.732905 -0.991024 4.032328 13 1 0 2.270561 1.636931 4.978022 14 1 0 1.243306 2.837403 4.107973 15 1 0 3.216531 -0.405686 4.801416 16 1 0 3.072451 -2.015755 4.008825 17 1 0 -1.750142 0.508720 1.991989 18 1 0 -0.974768 -1.970815 2.072493 19 8 0 1.076463 -1.183536 -0.553315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493879 0.000000 3 C 2.407607 2.641236 0.000000 4 C 1.343130 2.409029 1.507837 0.000000 5 H 3.377803 3.748856 1.108018 2.216171 0.000000 6 H 2.181931 1.104681 3.745316 3.361034 4.852716 7 C 2.825948 2.489738 1.530023 2.463807 2.230004 8 C 2.475589 1.506778 2.499110 2.863099 3.486990 9 S 2.675867 1.880687 2.684692 3.011489 3.580018 10 O 2.885017 2.676032 1.446595 2.405371 2.014425 11 C 4.064116 3.765160 2.510727 3.546144 2.707123 12 C 3.617853 2.493771 3.776216 4.152662 4.685045 13 H 4.748953 4.260393 3.518146 4.437714 3.788322 14 H 4.696212 4.613122 2.775954 3.900168 2.517699 15 H 4.508374 3.497704 4.266502 4.841952 5.009169 16 H 3.999956 2.769993 4.626827 4.801165 5.610829 17 H 2.159831 3.441572 2.241599 1.079941 2.501748 18 H 1.083817 2.226246 3.444761 2.158261 4.342486 19 O 2.995567 2.688501 3.587857 3.444270 4.383420 6 7 8 9 10 6 H 0.000000 7 C 3.467212 0.000000 8 C 2.196446 1.485330 0.000000 9 S 2.490863 3.074876 2.662070 0.000000 10 O 3.670361 2.380076 2.874464 1.697095 0.000000 11 C 4.661496 1.332903 2.508061 4.300611 3.414186 12 C 2.672313 2.501693 1.335867 3.643785 4.075532 13 H 4.987919 2.131045 2.813478 4.962773 4.318694 14 H 5.586734 2.129267 3.501094 4.938330 3.735470 15 H 3.752374 2.798048 2.131494 4.494290 4.672377 16 H 2.493507 3.497379 2.133254 3.981568 4.775000 17 H 4.316929 3.326480 3.890730 3.959892 3.185120 18 H 2.451719 3.850702 3.345072 3.464194 3.882379 19 O 2.998477 4.318187 3.889840 1.456304 2.610918 11 12 13 14 15 11 C 0.000000 12 C 3.028746 0.000000 13 H 1.081582 2.830944 0.000000 14 H 1.081434 4.108708 1.803710 0.000000 15 H 2.822211 1.080746 2.257949 3.859029 0.000000 16 H 4.107209 1.079777 3.863222 5.187364 1.800357 17 H 4.204979 5.148779 5.133741 4.342911 5.779002 18 H 5.038795 4.306713 5.655978 5.672917 5.240576 19 O 5.595867 4.879445 6.322704 6.158196 5.818770 16 17 18 19 16 H 0.000000 17 H 5.804998 0.000000 18 H 4.486801 2.599189 0.000000 19 O 5.048730 4.163172 3.423774 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541252 -0.126655 1.716718 2 6 0 0.334616 0.960226 0.712893 3 6 0 -0.401732 -1.457518 -0.054201 4 6 0 0.170975 -1.360720 1.337276 5 1 0 -0.676604 -2.481354 -0.376551 6 1 0 0.656296 1.954431 1.071220 7 6 0 -1.526161 -0.428330 -0.186116 8 6 0 -1.070829 0.939892 0.170040 9 16 0 1.368664 0.430966 -0.766166 10 8 0 0.613200 -1.069172 -1.009050 11 6 0 -2.758540 -0.761767 -0.569117 12 6 0 -1.799363 2.049719 0.021497 13 1 0 -3.569429 -0.051838 -0.660099 14 1 0 -3.050824 -1.771784 -0.821971 15 1 0 -2.804339 2.053458 -0.376023 16 1 0 -1.451056 3.035472 0.291478 17 1 0 0.276635 -2.259988 1.925856 18 1 0 1.002608 0.123820 2.664913 19 8 0 2.733898 0.270827 -0.285214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6648202 0.9800883 0.8639316 ********************************************************************** 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) Virtual (A) (A) (A) (A) (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 -- -1.17485 -1.11398 -1.04103 -1.01049 -0.99284 Alpha occ. eigenvalues -- -0.90436 -0.86735 -0.80176 -0.78430 -0.71286 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61300 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54965 -0.53121 -0.52523 -0.50995 -0.48440 Alpha occ. eigenvalues -- -0.47777 -0.47413 -0.45597 -0.43658 -0.41084 Alpha occ. eigenvalues -- -0.40024 -0.38629 -0.36635 -0.32434 Alpha virt. eigenvalues -- -0.01177 -0.00285 0.01385 0.03073 0.04615 Alpha virt. eigenvalues -- 0.05557 0.11176 0.11457 0.12665 0.13098 Alpha virt. eigenvalues -- 0.13532 0.14637 0.18445 0.18837 0.19455 Alpha virt. eigenvalues -- 0.19809 0.20260 0.20495 0.20580 0.20897 Alpha virt. eigenvalues -- 0.21124 0.21381 0.21588 0.21766 0.22625 Alpha virt. eigenvalues -- 0.22677 0.23118 0.26574 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17485 -1.11398 -1.04103 -1.01049 -0.99284 1 1 C 1S 0.21976 -0.17918 -0.07484 0.44139 -0.09960 2 1PX -0.02103 0.05279 0.02044 -0.02676 0.01943 3 1PY -0.00471 0.03899 -0.05331 -0.04913 0.12495 4 1PZ -0.10012 0.05904 0.01430 -0.05541 -0.00812 5 2 C 1S 0.28236 -0.14383 -0.20811 0.25211 0.20609 6 1PX 0.01904 0.09729 0.08575 0.03617 -0.06455 7 1PY -0.08810 0.05443 -0.02955 -0.08446 0.06844 8 1PZ -0.04884 -0.01664 0.00576 0.09619 -0.06270 9 3 C 1S 0.22273 -0.32567 0.17631 -0.07259 -0.27385 10 1PX 0.05908 -0.01479 0.15984 0.05483 0.11667 11 1PY 0.08889 -0.07997 0.00102 -0.02274 0.02584 12 1PZ 0.00383 0.00125 -0.10509 0.16044 -0.10217 13 4 C 1S 0.19182 -0.22666 0.03540 0.32541 -0.27055 14 1PX 0.00325 0.02627 0.00756 0.05061 0.03501 15 1PY 0.08139 -0.06158 -0.03507 0.13576 -0.00535 16 1PZ -0.05934 0.06797 -0.05443 0.06002 0.03368 17 5 H 1S 0.05725 -0.10946 0.06972 -0.05344 -0.13517 18 6 H 1S 0.08824 -0.03353 -0.09778 0.09592 0.10441 19 7 C 1S 0.15926 -0.29672 -0.21360 -0.32543 -0.26866 20 1PX 0.07402 -0.06125 0.08515 0.13128 0.07636 21 1PY 0.00923 0.00195 -0.11443 0.01289 0.17309 22 1PZ 0.01955 -0.01743 -0.01832 0.06996 0.01995 23 8 C 1S 0.18044 -0.25088 -0.39770 -0.10995 0.27659 24 1PX 0.06387 -0.00893 0.05186 0.14815 0.02911 25 1PY -0.04676 0.06063 -0.05821 0.01229 0.18085 26 1PZ 0.00783 0.00088 0.00253 0.08059 0.01129 27 9 S 1S 0.52268 0.27364 0.01943 -0.04689 0.11102 28 1PX 0.08351 0.28349 -0.07687 -0.04404 -0.16370 29 1PY -0.10758 -0.00351 -0.14174 0.07037 -0.05705 30 1PZ 0.16694 0.05731 -0.05564 0.06086 -0.00876 31 1D 0 -0.02317 -0.02166 -0.00835 0.01754 -0.00103 32 1D+1 0.01764 0.03892 0.00027 -0.01640 -0.01566 33 1D-1 0.00384 0.00047 -0.00078 0.00053 0.01255 34 1D+2 0.03956 0.04550 -0.02103 -0.00597 -0.02510 35 1D-2 0.00326 -0.01216 0.02171 -0.00749 0.01313 36 10 O 1S 0.30173 -0.20393 0.59875 -0.29471 0.33314 37 1PX -0.00415 0.12763 -0.06066 0.04027 0.06324 38 1PY 0.10063 0.02787 0.02215 -0.01396 0.10095 39 1PZ 0.11681 -0.09061 0.11231 -0.01400 -0.01494 40 11 C 1S 0.04096 -0.13490 -0.18220 -0.35942 -0.30135 41 1PX 0.03466 -0.07583 -0.05058 -0.09914 -0.09123 42 1PY 0.00746 -0.01701 -0.05140 -0.03613 0.02266 43 1PZ 0.00997 -0.02306 -0.02733 -0.02411 -0.02809 44 12 C 1S 0.05282 -0.11033 -0.32623 -0.15139 0.31604 45 1PX 0.02879 -0.03202 -0.06474 0.01061 0.08158 46 1PY -0.03309 0.05992 0.10819 0.05673 -0.05425 47 1PZ 0.00518 -0.00541 -0.01443 0.01595 0.01911 48 13 H 1S 0.01163 -0.04426 -0.08569 -0.14379 -0.09391 49 14 H 1S 0.01301 -0.04653 -0.05217 -0.13501 -0.13520 50 15 H 1S 0.01405 -0.03964 -0.12372 -0.08232 0.10200 51 16 H 1S 0.01855 -0.03359 -0.11820 -0.04111 0.13781 52 17 H 1S 0.04647 -0.06483 0.01631 0.11320 -0.11181 53 18 H 1S 0.05921 -0.04573 -0.03099 0.16768 -0.03116 54 19 O 1S 0.39402 0.49877 -0.10812 -0.10967 -0.21245 55 1PX -0.22871 -0.20504 0.02713 0.02814 0.02796 56 1PY 0.01114 0.02722 -0.02792 0.00672 -0.01512 57 1PZ -0.05385 -0.07607 0.00413 0.02949 0.01721 6 7 8 9 10 O O O O O Eigenvalues -- -0.90436 -0.86735 -0.80176 -0.78430 -0.71286 1 1 C 1S -0.10848 0.31969 -0.17864 0.16373 -0.22796 2 1PX -0.03162 0.02416 -0.05203 -0.03114 -0.09249 3 1PY -0.16098 -0.17491 -0.23457 -0.00420 -0.12050 4 1PZ 0.02998 0.09927 -0.03009 0.06473 -0.08699 5 2 C 1S -0.27662 -0.22337 -0.27488 -0.11284 0.12884 6 1PX -0.08632 0.05711 -0.04178 -0.16734 -0.20619 7 1PY 0.04258 -0.05864 -0.09559 -0.10466 0.14096 8 1PZ -0.00679 0.11291 -0.21465 0.10683 -0.12252 9 3 C 1S 0.29261 -0.28867 -0.08243 -0.18960 -0.09896 10 1PX 0.07888 0.10306 -0.06628 -0.00945 0.18832 11 1PY -0.08124 -0.01617 0.10119 0.16896 -0.10951 12 1PZ 0.05312 0.04178 0.22000 -0.08948 0.13379 13 4 C 1S 0.24756 0.24670 0.21672 -0.10092 0.25161 14 1PX -0.04005 0.11792 -0.02904 0.04025 -0.01302 15 1PY -0.09002 0.10036 -0.04734 0.15615 -0.19328 16 1PZ -0.07393 0.19262 0.01286 0.10989 0.00831 17 5 H 1S 0.14696 -0.13490 -0.11579 -0.16313 -0.03238 18 6 H 1S -0.11361 -0.09659 -0.22236 -0.11502 0.07218 19 7 C 1S -0.12498 -0.10437 0.13894 0.22580 -0.20159 20 1PX 0.15738 -0.24782 0.08040 0.08780 -0.09508 21 1PY 0.01068 0.03840 0.12916 0.22667 0.13865 22 1PZ 0.05349 -0.05097 0.06771 0.05685 0.02921 23 8 C 1S 0.11737 -0.10167 0.10432 0.23465 0.22378 24 1PX -0.14688 -0.18728 -0.07840 -0.05633 0.16079 25 1PY 0.16514 0.12660 -0.14495 -0.24222 0.06173 26 1PZ -0.02587 -0.02677 -0.09048 -0.00986 0.07140 27 9 S 1S -0.20615 -0.03164 0.33884 -0.31903 -0.13023 28 1PX 0.16890 0.03473 -0.10883 0.10092 0.00105 29 1PY 0.01817 -0.13265 -0.11675 -0.06650 0.01458 30 1PZ -0.03895 -0.08156 -0.07732 -0.07571 -0.00497 31 1D 0 -0.01039 -0.01008 -0.01473 -0.01360 -0.00691 32 1D+1 0.02125 0.01480 -0.00219 0.01819 -0.00639 33 1D-1 -0.01632 0.00041 0.00559 -0.00820 0.00363 34 1D+2 0.02562 -0.01900 -0.02352 0.01425 0.00062 35 1D-2 -0.01055 0.01611 0.02069 0.00410 -0.00956 36 10 O 1S -0.02149 0.25536 -0.15768 0.17996 0.10763 37 1PX -0.11499 0.15457 0.21119 -0.02759 0.07186 38 1PY -0.16580 0.06507 0.29350 -0.04077 -0.08600 39 1PZ 0.07873 -0.06877 -0.03698 -0.06872 -0.00408 40 11 C 1S -0.31371 0.27824 -0.15266 -0.18007 0.19342 41 1PX -0.02445 -0.06896 0.06567 0.11160 -0.22109 42 1PY -0.00470 0.03312 0.06352 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8 C 1S 1.08865 24 1PX 0.92466 25 1PY 0.94866 26 1PZ 0.94771 27 9 S 1S 1.85309 28 1PX 0.73961 29 1PY 0.81721 30 1PZ 1.03866 31 1D 0 0.04857 32 1D+1 0.09433 33 1D-1 0.02509 34 1D+2 0.08309 35 1D-2 0.11284 36 10 O 1S 1.87970 37 1PX 1.57560 38 1PY 1.55167 39 1PZ 1.56576 40 11 C 1S 1.12099 41 1PX 1.04350 42 1PY 1.14180 43 1PZ 1.01447 44 12 C 1S 1.12111 45 1PX 1.11305 46 1PY 1.07411 47 1PZ 1.07626 48 13 H 1S 0.84059 49 14 H 1S 0.84100 50 15 H 1S 0.83486 51 16 H 1S 0.83819 52 17 H 1S 0.83069 53 18 H 1S 0.84560 54 19 O 1S 1.88291 55 1PX 1.34871 56 1PY 1.68105 57 1PZ 1.74691 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062065 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422888 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.838345 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269262 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850709 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818473 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.047555 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.909675 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.812494 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.572731 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.320761 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.384541 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.840587 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841004 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834864 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838186 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.830688 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845596 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 S 0.000000 10 O 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.659575 Mulliken charges: 1 1 C -0.062065 2 C -0.422888 3 C 0.161655 4 C -0.269262 5 H 0.149291 6 H 0.181527 7 C -0.047555 8 C 0.090325 9 S 1.187506 10 O -0.572731 11 C -0.320761 12 C -0.384541 13 H 0.159413 14 H 0.158996 15 H 0.165136 16 H 0.161814 17 H 0.169312 18 H 0.154404 19 O -0.659575 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092339 2 C -0.241361 3 C 0.310946 4 C -0.099950 7 C -0.047555 8 C 0.090325 9 S 1.187506 10 O -0.572731 11 C -0.002352 12 C -0.057592 19 O -0.659575 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6581 Y= 1.1133 Z= 0.5412 Tot= 3.8618 N-N= 3.512238170233D+02 E-N=-6.304173125201D+02 KE=-3.450279268115D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174846 -0.999041 2 O -1.113982 -0.984356 3 O -1.041031 -0.953658 4 O -1.010487 -0.991935 5 O -0.992837 -0.952957 6 O -0.904357 -0.877159 7 O -0.867348 -0.847384 8 O -0.801760 -0.734078 9 O -0.784296 -0.744116 10 O -0.712861 -0.711324 11 O -0.646212 -0.616037 12 O -0.640484 -0.560151 13 O -0.613001 -0.600428 14 O -0.600746 -0.537650 15 O -0.560665 -0.515124 16 O -0.549654 -0.451256 17 O -0.531210 -0.498898 18 O -0.525226 -0.499922 19 O -0.509948 -0.482469 20 O -0.484400 -0.402286 21 O -0.477768 -0.417432 22 O -0.474131 -0.393812 23 O -0.455973 -0.424297 24 O -0.436577 -0.417067 25 O -0.410837 -0.334255 26 O -0.400243 -0.294399 27 O -0.386287 -0.372186 28 O -0.366349 -0.359616 29 O -0.324339 -0.278103 30 V -0.011775 -0.278059 31 V -0.002847 -0.160236 32 V 0.013854 -0.209524 33 V 0.030732 -0.193992 34 V 0.046148 -0.141466 35 V 0.055573 -0.241836 36 V 0.111765 -0.210282 37 V 0.114568 -0.160350 38 V 0.126648 -0.216729 39 V 0.130978 -0.218837 40 V 0.135323 -0.214677 41 V 0.146374 -0.230442 42 V 0.184454 -0.243448 43 V 0.188365 -0.243551 44 V 0.194548 -0.178971 45 V 0.198093 -0.200329 46 V 0.202605 -0.147257 47 V 0.204955 -0.166226 48 V 0.205796 -0.227498 49 V 0.208969 -0.166489 50 V 0.211241 -0.219177 51 V 0.213807 -0.220695 52 V 0.215876 -0.261235 53 V 0.217661 -0.247172 54 V 0.226247 -0.246469 55 V 0.226769 -0.129271 56 V 0.231181 -0.117561 57 V 0.265740 -0.035423 Total kinetic energy from orbitals=-3.450279268115D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RPM6|ZDO|C8H8O2S1|JJR115|23-Feb-20 18|0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full||Site A Endo Product Optimisation PM6 ex 3 jjr115||0,1|C,-0. 3205866723,-1.1069973116,2.0954237874|C,1.1562584389,-1.3292663998,2.1 300479241|C,0.383296306,1.194799091,2.0420204835|C,-0.7253839495,0.172 8702104,2.0498578765|H,0.0475819975,2.2484143243,1.9720549548|H,1.4378 819766,-2.3968815628,2.1647791833|C,1.3163312378,0.9038700819,3.219210 1232|C,1.8068081932,-0.498073496,3.2053544635|S,1.7837356814,-0.537629 7126,0.5436781597|O,1.1776126159,1.0184494795,0.8459443309|C,1.6207833 457,1.8243201783,4.1339286246|C,2.7329046939,-0.99102424,4.0323283356| H,2.2705608622,1.636931016,4.9780217098|H,1.2433058454,2.8374027728,4. 1079725829|H,3.2165314652,-0.4056855586,4.8014162387|H,3.072451358,-2. 0157549977,4.0088246729|H,-1.7501420802,0.5087203708,1.9919894835|H,-0 .9747676042,-1.9708153585,2.0724934034|O,1.0764633486,-1.1835355874,-0 .5533147184||Version=EM64W-G09RevD.01|State=1-A|HF=-0.034088|RMSD=7.21 5e-009|RMSF=2.624e-005|Dipole=0.3590511,0.0969189,1.4731489|PG=C01 [X( C8H8O2S1)]||@ THE VALUE OF PHILOSOPHY IS, IN FACT, TO BE SOUGHT LARGELY IN ITS VERY UNCERTAINTY. THE MAN WHO HAS NO TINCTURE OF PHILOSOPHY GOES THROUGH LIFE IMPRISONED IN THE PREJUDICES DERIVED FROM COMMON SENSE, FROM THE HABITUAL BELIEFS OF HIS AGE OR HIS NATION, AND FROM CONVICTIONS WHICH HAVE GROWN UP IN HIS MIND WITHOUT THE CO-OPERATION OR CONSENT OF HIS DELIBERATE REASON. TO SUCH A MAN THE WORLD TENDS TO BE DEFINITE, FINITE, OBVIOUS; COMMON OBJECTS ROUSE NO QUESTIONS, AND UNFAMILIAR POSSIBILITIES ARE CONTEMPTUOUSLY REJECTED. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 12:05:36 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo Product Optimisation PM6 ex 3 jjr115.chk" ------------------------------------------------ Site A Endo Product Optimisation PM6 ex 3 jjr115 ------------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3205866723,-1.1069973116,2.0954237874 C,0,1.1562584389,-1.3292663998,2.1300479241 C,0,0.383296306,1.194799091,2.0420204835 C,0,-0.7253839495,0.1728702104,2.0498578765 H,0,0.0475819975,2.2484143243,1.9720549548 H,0,1.4378819766,-2.3968815628,2.1647791833 C,0,1.3163312378,0.9038700819,3.2192101232 C,0,1.8068081932,-0.498073496,3.2053544635 S,0,1.7837356814,-0.5376297126,0.5436781597 O,0,1.1776126159,1.0184494795,0.8459443309 C,0,1.6207833457,1.8243201783,4.1339286246 C,0,2.7329046939,-0.99102424,4.0323283356 H,0,2.2705608622,1.636931016,4.9780217098 H,0,1.2433058454,2.8374027728,4.1079725829 H,0,3.2165314652,-0.4056855586,4.8014162387 H,0,3.072451358,-2.0157549977,4.0088246729 H,0,-1.7501420802,0.5087203708,1.9919894835 H,0,-0.9747676042,-1.9708153585,2.0724934034 O,0,1.0764633486,-1.1835355874,-0.5533147184 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3431 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0838 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.1047 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.5068 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.8807 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5078 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.108 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.53 calculate D2E/DX2 analytically ! ! R10 R(3,10) 1.4466 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.0799 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.4853 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.3329 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.3359 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.6971 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.4563 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0816 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0814 calculate D2E/DX2 analytically ! ! R19 R(12,15) 1.0807 calculate D2E/DX2 analytically ! ! R20 R(12,16) 1.0798 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 116.1366 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 118.5948 calculate D2E/DX2 analytically ! ! A3 A(4,1,18) 125.2289 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 113.3628 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 111.1795 calculate D2E/DX2 analytically ! ! A6 A(1,2,9) 104.339 calculate D2E/DX2 analytically ! ! A7 A(6,2,8) 113.617 calculate D2E/DX2 analytically ! ! A8 A(6,2,9) 110.3814 calculate D2E/DX2 analytically ! ! A9 A(8,2,9) 103.0449 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 114.962 calculate D2E/DX2 analytically ! ! A11 A(4,3,7) 108.392 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 108.9906 calculate D2E/DX2 analytically ! ! A13 A(5,3,7) 114.4665 calculate D2E/DX2 analytically ! ! A14 A(5,3,10) 103.3018 calculate D2E/DX2 analytically ! ! A15 A(7,3,10) 106.1483 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 115.1126 calculate D2E/DX2 analytically ! ! A17 A(1,4,17) 125.7424 calculate D2E/DX2 analytically ! ! A18 A(3,4,17) 119.1211 calculate D2E/DX2 analytically ! ! A19 A(3,7,8) 111.9418 calculate D2E/DX2 analytically ! ! A20 A(3,7,11) 122.4109 calculate D2E/DX2 analytically ! ! A21 A(8,7,11) 125.6455 calculate D2E/DX2 analytically ! ! A22 A(2,8,7) 112.6285 calculate D2E/DX2 analytically ! ! A23 A(2,8,12) 122.5162 calculate D2E/DX2 analytically ! ! A24 A(7,8,12) 124.8509 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 96.6934 calculate D2E/DX2 analytically ! ! A26 A(2,9,19) 106.658 calculate D2E/DX2 analytically ! ! A27 A(10,9,19) 111.554 calculate D2E/DX2 analytically ! ! A28 A(3,10,9) 117.0747 calculate D2E/DX2 analytically ! ! A29 A(7,11,13) 123.5837 calculate D2E/DX2 analytically ! ! A30 A(7,11,14) 123.4161 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 113.0002 calculate D2E/DX2 analytically ! ! A32 A(8,12,15) 123.429 calculate D2E/DX2 analytically ! ! A33 A(8,12,16) 123.6918 calculate D2E/DX2 analytically ! ! A34 A(15,12,16) 112.8778 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -179.875 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) 50.6765 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,9) -59.7432 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,6) -2.0461 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,8) -131.4946 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,9) 118.0858 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0567 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,17) 178.14 calculate D2E/DX2 analytically ! ! D9 D(18,1,4,3) -177.723 calculate D2E/DX2 analytically ! ! D10 D(18,1,4,17) 0.4737 calculate D2E/DX2 analytically ! ! D11 D(1,2,8,7) -45.2736 calculate D2E/DX2 analytically ! ! D12 D(1,2,8,12) 135.4563 calculate D2E/DX2 analytically ! ! D13 D(6,2,8,7) -174.5875 calculate D2E/DX2 analytically ! ! D14 D(6,2,8,12) 6.1423 calculate D2E/DX2 analytically ! ! D15 D(9,2,8,7) 65.9746 calculate D2E/DX2 analytically ! ! D16 D(9,2,8,12) -113.2956 calculate D2E/DX2 analytically ! ! D17 D(1,2,9,10) 57.6954 calculate D2E/DX2 analytically ! ! D18 D(1,2,9,19) -57.2161 calculate D2E/DX2 analytically ! ! D19 D(6,2,9,10) 179.8097 calculate D2E/DX2 analytically ! ! D20 D(6,2,9,19) 64.8982 calculate D2E/DX2 analytically ! ! D21 D(8,2,9,10) -58.5369 calculate D2E/DX2 analytically ! ! D22 D(8,2,9,19) -173.4485 calculate D2E/DX2 analytically ! ! D23 D(5,3,4,1) 178.1525 calculate D2E/DX2 analytically ! ! D24 D(5,3,4,17) -0.1721 calculate D2E/DX2 analytically ! ! D25 D(7,3,4,1) -52.3382 calculate D2E/DX2 analytically ! ! D26 D(7,3,4,17) 129.3372 calculate D2E/DX2 analytically ! ! D27 D(10,3,4,1) 62.7741 calculate D2E/DX2 analytically ! ! D28 D(10,3,4,17) -115.5505 calculate D2E/DX2 analytically ! ! D29 D(4,3,7,8) 54.21 calculate D2E/DX2 analytically ! ! D30 D(4,3,7,11) -125.3323 calculate D2E/DX2 analytically ! ! D31 D(5,3,7,8) -176.0054 calculate D2E/DX2 analytically ! ! D32 D(5,3,7,11) 4.4523 calculate D2E/DX2 analytically ! ! D33 D(10,3,7,8) -62.745 calculate D2E/DX2 analytically ! ! D34 D(10,3,7,11) 117.7127 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,9) -53.0588 calculate D2E/DX2 analytically ! ! D36 D(5,3,10,9) -175.7408 calculate D2E/DX2 analytically ! ! D37 D(7,3,10,9) 63.4945 calculate D2E/DX2 analytically ! ! D38 D(3,7,8,2) -6.1444 calculate D2E/DX2 analytically ! ! D39 D(3,7,8,12) 173.1057 calculate D2E/DX2 analytically ! ! D40 D(11,7,8,2) 173.3801 calculate D2E/DX2 analytically ! ! D41 D(11,7,8,12) -7.3698 calculate D2E/DX2 analytically ! ! D42 D(3,7,11,13) 179.4286 calculate D2E/DX2 analytically ! ! D43 D(3,7,11,14) -0.6145 calculate D2E/DX2 analytically ! ! D44 D(8,7,11,13) -0.049 calculate D2E/DX2 analytically ! ! D45 D(8,7,11,14) 179.908 calculate D2E/DX2 analytically ! ! D46 D(2,8,12,15) 179.3213 calculate D2E/DX2 analytically ! ! D47 D(2,8,12,16) -1.1334 calculate D2E/DX2 analytically ! ! D48 D(7,8,12,15) 0.1422 calculate D2E/DX2 analytically ! ! D49 D(7,8,12,16) 179.6875 calculate D2E/DX2 analytically ! ! D50 D(2,9,10,3) -3.8332 calculate D2E/DX2 analytically ! ! D51 D(19,9,10,3) 107.0634 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.320587 -1.106997 2.095424 2 6 0 1.156258 -1.329266 2.130048 3 6 0 0.383296 1.194799 2.042020 4 6 0 -0.725384 0.172870 2.049858 5 1 0 0.047582 2.248414 1.972055 6 1 0 1.437882 -2.396882 2.164779 7 6 0 1.316331 0.903870 3.219210 8 6 0 1.806808 -0.498073 3.205354 9 16 0 1.783736 -0.537630 0.543678 10 8 0 1.177613 1.018449 0.845944 11 6 0 1.620783 1.824320 4.133929 12 6 0 2.732905 -0.991024 4.032328 13 1 0 2.270561 1.636931 4.978022 14 1 0 1.243306 2.837403 4.107973 15 1 0 3.216531 -0.405686 4.801416 16 1 0 3.072451 -2.015755 4.008825 17 1 0 -1.750142 0.508720 1.991989 18 1 0 -0.974768 -1.970815 2.072493 19 8 0 1.076463 -1.183536 -0.553315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493879 0.000000 3 C 2.407607 2.641236 0.000000 4 C 1.343130 2.409029 1.507837 0.000000 5 H 3.377803 3.748856 1.108018 2.216171 0.000000 6 H 2.181931 1.104681 3.745316 3.361034 4.852716 7 C 2.825948 2.489738 1.530023 2.463807 2.230004 8 C 2.475589 1.506778 2.499110 2.863099 3.486990 9 S 2.675867 1.880687 2.684692 3.011489 3.580018 10 O 2.885017 2.676032 1.446595 2.405371 2.014425 11 C 4.064116 3.765160 2.510727 3.546144 2.707123 12 C 3.617853 2.493771 3.776216 4.152662 4.685045 13 H 4.748953 4.260393 3.518146 4.437714 3.788322 14 H 4.696212 4.613122 2.775954 3.900168 2.517699 15 H 4.508374 3.497704 4.266502 4.841952 5.009169 16 H 3.999956 2.769993 4.626827 4.801165 5.610829 17 H 2.159831 3.441572 2.241599 1.079941 2.501748 18 H 1.083817 2.226246 3.444761 2.158261 4.342486 19 O 2.995567 2.688501 3.587857 3.444270 4.383420 6 7 8 9 10 6 H 0.000000 7 C 3.467212 0.000000 8 C 2.196446 1.485330 0.000000 9 S 2.490863 3.074876 2.662070 0.000000 10 O 3.670361 2.380076 2.874464 1.697095 0.000000 11 C 4.661496 1.332903 2.508061 4.300611 3.414186 12 C 2.672313 2.501693 1.335867 3.643785 4.075532 13 H 4.987919 2.131045 2.813478 4.962773 4.318694 14 H 5.586734 2.129267 3.501094 4.938330 3.735470 15 H 3.752374 2.798048 2.131494 4.494290 4.672377 16 H 2.493507 3.497379 2.133254 3.981568 4.775000 17 H 4.316929 3.326480 3.890730 3.959892 3.185120 18 H 2.451719 3.850702 3.345072 3.464194 3.882379 19 O 2.998477 4.318187 3.889840 1.456304 2.610918 11 12 13 14 15 11 C 0.000000 12 C 3.028746 0.000000 13 H 1.081582 2.830944 0.000000 14 H 1.081434 4.108708 1.803710 0.000000 15 H 2.822211 1.080746 2.257949 3.859029 0.000000 16 H 4.107209 1.079777 3.863222 5.187364 1.800357 17 H 4.204979 5.148779 5.133741 4.342911 5.779002 18 H 5.038795 4.306713 5.655978 5.672917 5.240576 19 O 5.595867 4.879445 6.322704 6.158196 5.818770 16 17 18 19 16 H 0.000000 17 H 5.804998 0.000000 18 H 4.486801 2.599189 0.000000 19 O 5.048730 4.163172 3.423774 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541252 -0.126655 1.716718 2 6 0 0.334616 0.960226 0.712893 3 6 0 -0.401732 -1.457518 -0.054201 4 6 0 0.170975 -1.360720 1.337276 5 1 0 -0.676604 -2.481354 -0.376551 6 1 0 0.656296 1.954431 1.071220 7 6 0 -1.526161 -0.428330 -0.186116 8 6 0 -1.070829 0.939892 0.170040 9 16 0 1.368664 0.430966 -0.766166 10 8 0 0.613200 -1.069172 -1.009050 11 6 0 -2.758540 -0.761767 -0.569117 12 6 0 -1.799363 2.049719 0.021497 13 1 0 -3.569429 -0.051838 -0.660099 14 1 0 -3.050824 -1.771784 -0.821971 15 1 0 -2.804339 2.053458 -0.376023 16 1 0 -1.451056 3.035472 0.291478 17 1 0 0.276635 -2.259988 1.925856 18 1 0 1.002608 0.123820 2.664913 19 8 0 2.733898 0.270827 -0.285214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6648202 0.9800883 0.8639316 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.022818095159 -0.239343996881 3.244127535432 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.632333532173 1.814563471896 1.347172603514 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.759164258061 -2.754309255247 -0.102425241191 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.323095308895 -2.571388724534 2.527085601896 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -1.278597038513 -4.689078984494 -0.711578322682 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 1.240219391242 3.693339322736 2.024312702905 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -2.884026234919 -0.809425585113 -0.351708934179 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 -2.023574466881 1.776138983001 0.321329888975 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom S9 Shell 9 SPD 6 bf 27 - 35 2.586400703149 0.814408132045 -1.447843482378 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O10 Shell 10 SP 6 bf 36 - 39 1.158779621464 -2.020441356526 -1.906827403296 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 40 - 43 -5.212885664007 -1.439531678552 -1.075476089677 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 44 - 47 -3.400303063724 3.873407106398 0.040623171584 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 48 - 48 -6.745243408518 -0.097958784226 -1.247406898029 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 49 - 49 -5.765222217611 -3.348187394985 -1.553299926130 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 50 - 50 -5.299432361188 3.880473407161 -0.710579940330 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -2.742097948633 5.736211046168 0.550813788324 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 52 - 52 0.522763589861 -4.270759294232 3.639340009295 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 53 - 53 1.894654636916 0.233985104829 5.035955666829 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 5.166318455319 0.511789298840 -0.538976669236 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2238170233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo Product Optimisation PM6 ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340879867373E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.03D-02 Max=7.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) Virtual (A) (A) (A) (A) (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 -- -1.17485 -1.11398 -1.04103 -1.01049 -0.99284 Alpha occ. eigenvalues -- -0.90436 -0.86735 -0.80176 -0.78430 -0.71286 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61300 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54965 -0.53121 -0.52523 -0.50995 -0.48440 Alpha occ. eigenvalues -- -0.47777 -0.47413 -0.45597 -0.43658 -0.41084 Alpha occ. eigenvalues -- -0.40024 -0.38629 -0.36635 -0.32434 Alpha virt. eigenvalues -- -0.01177 -0.00285 0.01385 0.03073 0.04615 Alpha virt. eigenvalues -- 0.05557 0.11176 0.11457 0.12665 0.13098 Alpha virt. eigenvalues -- 0.13532 0.14637 0.18445 0.18837 0.19455 Alpha virt. eigenvalues -- 0.19809 0.20260 0.20495 0.20580 0.20897 Alpha virt. eigenvalues -- 0.21124 0.21381 0.21588 0.21766 0.22625 Alpha virt. eigenvalues -- 0.22677 0.23118 0.26574 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17485 -1.11398 -1.04103 -1.01049 -0.99284 1 1 C 1S 0.21976 -0.17918 -0.07484 0.44139 -0.09960 2 1PX -0.02103 0.05279 0.02044 -0.02676 0.01943 3 1PY -0.00471 0.03899 -0.05331 -0.04913 0.12495 4 1PZ -0.10012 0.05904 0.01430 -0.05541 -0.00812 5 2 C 1S 0.28236 -0.14383 -0.20811 0.25211 0.20609 6 1PX 0.01904 0.09729 0.08575 0.03617 -0.06455 7 1PY -0.08810 0.05443 -0.02955 -0.08446 0.06844 8 1PZ -0.04884 -0.01664 0.00576 0.09619 -0.06270 9 3 C 1S 0.22273 -0.32567 0.17631 -0.07259 -0.27385 10 1PX 0.05908 -0.01479 0.15984 0.05483 0.11667 11 1PY 0.08889 -0.07997 0.00102 -0.02274 0.02584 12 1PZ 0.00383 0.00125 -0.10509 0.16044 -0.10217 13 4 C 1S 0.19182 -0.22666 0.03540 0.32541 -0.27055 14 1PX 0.00325 0.02627 0.00756 0.05061 0.03501 15 1PY 0.08139 -0.06158 -0.03507 0.13576 -0.00535 16 1PZ -0.05934 0.06797 -0.05443 0.06002 0.03368 17 5 H 1S 0.05725 -0.10946 0.06972 -0.05344 -0.13517 18 6 H 1S 0.08824 -0.03353 -0.09778 0.09592 0.10441 19 7 C 1S 0.15926 -0.29672 -0.21360 -0.32543 -0.26866 20 1PX 0.07402 -0.06125 0.08515 0.13128 0.07636 21 1PY 0.00923 0.00195 -0.11443 0.01289 0.17309 22 1PZ 0.01955 -0.01743 -0.01832 0.06996 0.01995 23 8 C 1S 0.18044 -0.25088 -0.39770 -0.10995 0.27659 24 1PX 0.06387 -0.00893 0.05186 0.14815 0.02911 25 1PY -0.04676 0.06063 -0.05821 0.01229 0.18085 26 1PZ 0.00783 0.00088 0.00253 0.08059 0.01129 27 9 S 1S 0.52268 0.27364 0.01943 -0.04689 0.11102 28 1PX 0.08351 0.28349 -0.07687 -0.04404 -0.16370 29 1PY -0.10758 -0.00351 -0.14174 0.07037 -0.05705 30 1PZ 0.16694 0.05731 -0.05564 0.06086 -0.00876 31 1D 0 -0.02317 -0.02166 -0.00835 0.01754 -0.00103 32 1D+1 0.01764 0.03892 0.00027 -0.01640 -0.01566 33 1D-1 0.00384 0.00047 -0.00078 0.00053 0.01255 34 1D+2 0.03956 0.04550 -0.02103 -0.00597 -0.02510 35 1D-2 0.00326 -0.01216 0.02171 -0.00749 0.01313 36 10 O 1S 0.30173 -0.20393 0.59875 -0.29471 0.33314 37 1PX -0.00415 0.12763 -0.06066 0.04027 0.06324 38 1PY 0.10063 0.02787 0.02215 -0.01396 0.10095 39 1PZ 0.11681 -0.09061 0.11231 -0.01400 -0.01494 40 11 C 1S 0.04096 -0.13490 -0.18220 -0.35942 -0.30135 41 1PX 0.03466 -0.07583 -0.05058 -0.09914 -0.09123 42 1PY 0.00746 -0.01701 -0.05140 -0.03613 0.02266 43 1PZ 0.00997 -0.02306 -0.02733 -0.02411 -0.02809 44 12 C 1S 0.05282 -0.11033 -0.32623 -0.15139 0.31604 45 1PX 0.02879 -0.03202 -0.06474 0.01061 0.08158 46 1PY -0.03309 0.05992 0.10819 0.05673 -0.05425 47 1PZ 0.00518 -0.00541 -0.01443 0.01595 0.01911 48 13 H 1S 0.01163 -0.04426 -0.08569 -0.14379 -0.09391 49 14 H 1S 0.01301 -0.04653 -0.05217 -0.13501 -0.13520 50 15 H 1S 0.01405 -0.03964 -0.12372 -0.08232 0.10200 51 16 H 1S 0.01855 -0.03359 -0.11820 -0.04111 0.13781 52 17 H 1S 0.04647 -0.06483 0.01631 0.11320 -0.11181 53 18 H 1S 0.05921 -0.04573 -0.03099 0.16768 -0.03116 54 19 O 1S 0.39402 0.49877 -0.10812 -0.10967 -0.21245 55 1PX -0.22871 -0.20504 0.02713 0.02814 0.02796 56 1PY 0.01114 0.02722 -0.02792 0.00672 -0.01512 57 1PZ -0.05385 -0.07607 0.00413 0.02949 0.01721 6 7 8 9 10 O O O O O Eigenvalues -- -0.90436 -0.86735 -0.80176 -0.78430 -0.71286 1 1 C 1S -0.10848 0.31969 -0.17864 0.16373 -0.22796 2 1PX -0.03162 0.02416 -0.05203 -0.03114 -0.09249 3 1PY -0.16098 -0.17491 -0.23457 -0.00420 -0.12050 4 1PZ 0.02998 0.09927 -0.03009 0.06473 -0.08699 5 2 C 1S -0.27662 -0.22337 -0.27488 -0.11284 0.12884 6 1PX -0.08632 0.05711 -0.04178 -0.16734 -0.20619 7 1PY 0.04258 -0.05864 -0.09559 -0.10466 0.14096 8 1PZ -0.00679 0.11291 -0.21465 0.10683 -0.12252 9 3 C 1S 0.29261 -0.28867 -0.08243 -0.18960 -0.09896 10 1PX 0.07888 0.10306 -0.06628 -0.00945 0.18832 11 1PY -0.08124 -0.01617 0.10119 0.16896 -0.10951 12 1PZ 0.05312 0.04178 0.22000 -0.08948 0.13379 13 4 C 1S 0.24756 0.24671 0.21672 -0.10092 0.25161 14 1PX -0.04005 0.11792 -0.02904 0.04025 -0.01302 15 1PY -0.09002 0.10036 -0.04734 0.15615 -0.19328 16 1PZ -0.07393 0.19262 0.01286 0.10989 0.00831 17 5 H 1S 0.14696 -0.13490 -0.11579 -0.16313 -0.03238 18 6 H 1S -0.11361 -0.09659 -0.22236 -0.11502 0.07218 19 7 C 1S -0.12498 -0.10437 0.13894 0.22580 -0.20159 20 1PX 0.15738 -0.24782 0.08040 0.08780 -0.09508 21 1PY 0.01068 0.03840 0.12916 0.22667 0.13865 22 1PZ 0.05349 -0.05097 0.06771 0.05685 0.02921 23 8 C 1S 0.11737 -0.10167 0.10432 0.23465 0.22378 24 1PX -0.14688 -0.18728 -0.07840 -0.05633 0.16079 25 1PY 0.16514 0.12660 -0.14495 -0.24222 0.06173 26 1PZ -0.02587 -0.02677 -0.09048 -0.00986 0.07140 27 9 S 1S -0.20615 -0.03164 0.33884 -0.31903 -0.13023 28 1PX 0.16890 0.03473 -0.10883 0.10092 0.00105 29 1PY 0.01817 -0.13265 -0.11675 -0.06650 0.01458 30 1PZ -0.03895 -0.08156 -0.07732 -0.07571 -0.00497 31 1D 0 -0.01039 -0.01008 -0.01473 -0.01360 -0.00691 32 1D+1 0.02125 0.01480 -0.00219 0.01819 -0.00639 33 1D-1 -0.01632 0.00041 0.00559 -0.00820 0.00363 34 1D+2 0.02562 -0.01900 -0.02352 0.01425 0.00062 35 1D-2 -0.01055 0.01611 0.02069 0.00410 -0.00956 36 10 O 1S -0.02149 0.25536 -0.15768 0.17996 0.10763 37 1PX -0.11499 0.15457 0.21119 -0.02759 0.07186 38 1PY -0.16580 0.06507 0.29350 -0.04077 -0.08600 39 1PZ 0.07873 -0.06877 -0.03698 -0.06872 -0.00408 40 11 C 1S -0.31371 0.27824 -0.15266 -0.18007 0.19342 41 1PX -0.02445 -0.06896 0.06567 0.11160 -0.22109 42 1PY -0.00470 0.03312 0.06352 0.10633 -0.00401 43 1PZ -0.00507 -0.01065 0.03683 0.04612 -0.04631 44 12 C 1S 0.37985 0.24343 -0.05599 -0.21317 -0.22150 45 1PX 0.01240 -0.06668 -0.01656 0.02802 0.19161 46 1PY -0.01921 0.01917 -0.07813 -0.16689 -0.16841 47 1PZ 0.00500 -0.01472 -0.02988 0.00422 0.05555 48 13 H 1S -0.13004 0.17315 -0.07907 -0.10091 0.18439 49 14 H 1S -0.13667 0.12223 -0.12082 -0.16545 0.14046 50 15 H 1S 0.16314 0.15443 -0.01647 -0.12150 -0.21809 51 16 H 1S 0.16839 0.10805 -0.07574 -0.18202 -0.15613 52 17 H 1S 0.12961 0.13148 0.12283 -0.08558 0.21841 53 18 H 1S -0.06116 0.17658 -0.14286 0.09859 -0.19456 54 19 O 1S 0.27968 0.00274 -0.28121 0.32070 0.14397 55 1PX 0.01295 0.00865 -0.08982 0.11374 0.08414 56 1PY 0.00527 -0.03295 -0.03141 -0.02768 -0.00519 57 1PZ -0.02138 -0.01556 -0.04903 0.00226 0.01443 11 12 13 14 15 O O O O O Eigenvalues -- -0.64621 -0.64048 -0.61300 -0.60075 -0.56066 1 1 C 1S 0.00911 -0.06711 -0.14925 0.06417 0.01158 2 1PX 0.06464 -0.16360 0.00809 0.01550 -0.09727 3 1PY 0.02433 0.03260 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0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.83819 52 17 H 1S 0.00000 0.83069 53 18 H 1S 0.00000 0.00000 0.84560 54 19 O 1S 0.00000 0.00000 0.00000 1.88291 55 1PX 0.00000 0.00000 0.00000 0.00000 1.34871 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.68105 57 1PZ 0.00000 1.74691 Gross orbital populations: 1 1 1 C 1S 1.11026 2 1PX 0.97531 3 1PY 0.95444 4 1PZ 1.02206 5 2 C 1S 1.13462 6 1PX 1.06554 7 1PY 1.11647 8 1PZ 1.10626 9 3 C 1S 1.09976 10 1PX 0.84770 11 1PY 1.01807 12 1PZ 0.87282 13 4 C 1S 1.12567 14 1PX 1.05459 15 1PY 1.05700 16 1PZ 1.03200 17 5 H 1S 0.85071 18 6 H 1S 0.81847 19 7 C 1S 1.11193 20 1PX 0.97884 21 1PY 0.97448 22 1PZ 0.98230 23 8 C 1S 1.08865 24 1PX 0.92466 25 1PY 0.94866 26 1PZ 0.94771 27 9 S 1S 1.85309 28 1PX 0.73961 29 1PY 0.81721 30 1PZ 1.03866 31 1D 0 0.04857 32 1D+1 0.09433 33 1D-1 0.02509 34 1D+2 0.08309 35 1D-2 0.11284 36 10 O 1S 1.87970 37 1PX 1.57560 38 1PY 1.55167 39 1PZ 1.56576 40 11 C 1S 1.12099 41 1PX 1.04350 42 1PY 1.14180 43 1PZ 1.01447 44 12 C 1S 1.12111 45 1PX 1.11305 46 1PY 1.07411 47 1PZ 1.07626 48 13 H 1S 0.84059 49 14 H 1S 0.84100 50 15 H 1S 0.83486 51 16 H 1S 0.83819 52 17 H 1S 0.83069 53 18 H 1S 0.84560 54 19 O 1S 1.88291 55 1PX 1.34871 56 1PY 1.68105 57 1PZ 1.74691 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062065 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422888 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.838345 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269262 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850709 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818473 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.047555 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.909675 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.812494 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.572731 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.320761 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.384541 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.840587 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841004 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834864 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838186 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.830688 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845596 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 S 0.000000 10 O 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.659575 Mulliken charges: 1 1 C -0.062065 2 C -0.422888 3 C 0.161655 4 C -0.269262 5 H 0.149291 6 H 0.181527 7 C -0.047555 8 C 0.090325 9 S 1.187506 10 O -0.572731 11 C -0.320761 12 C -0.384541 13 H 0.159413 14 H 0.158996 15 H 0.165136 16 H 0.161814 17 H 0.169312 18 H 0.154404 19 O -0.659575 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092339 2 C -0.241361 3 C 0.310946 4 C -0.099950 7 C -0.047555 8 C 0.090325 9 S 1.187506 10 O -0.572731 11 C -0.002352 12 C -0.057592 19 O -0.659575 APT charges: 1 1 C 0.005089 2 C -0.587387 3 C 0.368186 4 C -0.387665 5 H 0.105454 6 H 0.174060 7 C -0.058014 8 C 0.227686 9 S 1.476451 10 O -0.777592 11 C -0.411099 12 C -0.514741 13 H 0.174670 14 H 0.206530 15 H 0.186280 16 H 0.210552 17 H 0.204248 18 H 0.172490 19 O -0.775186 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.177579 2 C -0.413326 3 C 0.473640 4 C -0.183417 7 C -0.058014 8 C 0.227686 9 S 1.476451 10 O -0.777592 11 C -0.029899 12 C -0.117909 19 O -0.775186 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6581 Y= 1.1133 Z= 0.5412 Tot= 3.8618 N-N= 3.512238170233D+02 E-N=-6.304173124972D+02 KE=-3.450279268105D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174846 -0.999041 2 O -1.113982 -0.984356 3 O -1.041031 -0.953658 4 O -1.010487 -0.991935 5 O -0.992837 -0.952957 6 O -0.904357 -0.877159 7 O -0.867348 -0.847384 8 O -0.801760 -0.734078 9 O -0.784296 -0.744116 10 O -0.712861 -0.711324 11 O -0.646212 -0.616037 12 O -0.640484 -0.560151 13 O -0.613001 -0.600428 14 O -0.600746 -0.537650 15 O -0.560665 -0.515124 16 O -0.549654 -0.451256 17 O -0.531210 -0.498898 18 O -0.525226 -0.499922 19 O -0.509948 -0.482469 20 O -0.484400 -0.402286 21 O -0.477768 -0.417432 22 O -0.474131 -0.393812 23 O -0.455973 -0.424297 24 O -0.436577 -0.417067 25 O -0.410837 -0.334255 26 O -0.400243 -0.294399 27 O -0.386287 -0.372186 28 O -0.366349 -0.359616 29 O -0.324339 -0.278103 30 V -0.011775 -0.278059 31 V -0.002847 -0.160236 32 V 0.013854 -0.209524 33 V 0.030732 -0.193992 34 V 0.046148 -0.141466 35 V 0.055573 -0.241836 36 V 0.111765 -0.210282 37 V 0.114568 -0.160350 38 V 0.126648 -0.216729 39 V 0.130978 -0.218837 40 V 0.135323 -0.214677 41 V 0.146374 -0.230442 42 V 0.184454 -0.243448 43 V 0.188365 -0.243551 44 V 0.194548 -0.178971 45 V 0.198093 -0.200329 46 V 0.202605 -0.147257 47 V 0.204955 -0.166226 48 V 0.205796 -0.227498 49 V 0.208969 -0.166489 50 V 0.211241 -0.219177 51 V 0.213807 -0.220695 52 V 0.215876 -0.261235 53 V 0.217661 -0.247172 54 V 0.226247 -0.246469 55 V 0.226769 -0.129271 56 V 0.231181 -0.117561 57 V 0.265740 -0.035423 Total kinetic energy from orbitals=-3.450279268105D+01 Exact polarizability: 118.119 7.074 107.609 5.894 8.022 57.161 Approx polarizability: 88.044 8.817 85.190 7.792 8.344 44.192 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.0458 -1.1197 -0.2587 0.1543 0.2095 1.0908 Low frequencies --- 61.4336 114.7140 173.1194 Diagonal vibrational polarizability: 21.0992837 26.0214786 22.2883113 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 61.4336 114.7140 173.1194 Red. masses -- 3.9449 6.6735 5.4240 Frc consts -- 0.0088 0.0517 0.0958 IR Inten -- 0.3061 3.4103 5.4950 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.02 -0.03 -0.16 0.10 0.13 0.01 0.06 2 6 0.02 0.02 -0.03 0.02 -0.11 0.15 -0.02 0.03 0.12 3 6 -0.01 -0.01 0.09 -0.03 -0.06 0.05 0.03 0.00 0.10 4 6 -0.02 0.06 0.09 -0.09 -0.13 0.07 0.20 0.00 0.03 5 1 -0.03 -0.02 0.16 -0.07 -0.03 0.00 0.06 -0.01 0.12 6 1 0.05 0.03 -0.10 0.04 -0.14 0.22 -0.06 0.03 0.14 7 6 0.03 0.02 -0.04 0.02 0.00 0.01 0.01 -0.03 0.10 8 6 -0.01 0.01 0.05 0.07 -0.02 0.03 -0.01 -0.02 0.09 9 16 -0.03 -0.05 -0.04 -0.11 0.03 0.02 -0.10 0.08 0.04 10 8 0.02 -0.10 0.09 0.06 -0.10 0.13 -0.15 0.12 -0.05 11 6 0.10 0.06 -0.30 0.02 0.07 -0.06 0.10 -0.02 -0.21 12 6 -0.09 -0.01 0.26 0.22 0.05 -0.19 0.06 -0.01 -0.18 13 1 0.13 0.08 -0.45 0.06 0.12 -0.08 0.12 -0.03 -0.37 14 1 0.13 0.07 -0.38 -0.03 0.10 -0.09 0.17 -0.02 -0.30 15 1 -0.13 -0.02 0.36 0.28 0.13 -0.36 0.11 -0.03 -0.30 16 1 -0.11 -0.03 0.34 0.28 0.03 -0.22 0.06 0.02 -0.28 17 1 -0.04 0.09 0.14 -0.15 -0.15 0.05 0.35 -0.03 -0.03 18 1 0.04 0.11 0.00 -0.03 -0.21 0.12 0.20 -0.01 0.03 19 8 0.00 0.02 -0.10 0.01 0.31 -0.26 -0.10 -0.25 -0.05 4 5 6 A A A Frequencies -- 217.0996 288.5777 300.3823 Red. masses -- 6.8300 8.0451 3.0530 Frc consts -- 0.1897 0.3947 0.1623 IR Inten -- 19.7727 10.7201 1.9997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.03 0.11 0.08 -0.02 -0.02 0.06 -0.02 -0.03 2 6 0.00 0.02 0.06 0.03 -0.04 -0.03 -0.03 0.03 0.04 3 6 0.07 0.04 -0.06 -0.14 0.01 0.09 0.01 -0.01 -0.03 4 6 -0.18 0.04 0.05 -0.07 0.00 0.06 0.08 -0.02 -0.05 5 1 0.13 0.03 -0.10 -0.01 0.00 0.03 -0.04 0.00 -0.03 6 1 -0.05 0.02 0.10 -0.08 -0.01 -0.03 -0.05 0.03 0.06 7 6 0.04 0.00 -0.07 -0.18 -0.08 0.10 0.04 0.01 -0.02 8 6 0.01 0.01 -0.04 -0.02 -0.11 0.03 0.00 0.02 0.01 9 16 0.03 0.13 0.05 0.20 -0.03 0.06 -0.02 0.01 0.03 10 8 0.13 0.05 0.05 -0.23 0.23 0.03 0.12 -0.09 0.07 11 6 0.03 -0.10 0.08 -0.16 0.06 -0.11 -0.04 0.25 0.04 12 6 -0.06 -0.03 0.05 -0.12 -0.19 -0.07 -0.19 -0.11 -0.08 13 1 -0.04 -0.17 0.15 -0.06 0.16 -0.22 0.09 0.42 0.16 14 1 0.09 -0.13 0.13 -0.23 0.10 -0.16 -0.27 0.33 -0.01 15 1 -0.06 -0.07 0.04 -0.15 -0.35 0.01 -0.16 -0.34 -0.16 16 1 -0.13 -0.03 0.12 -0.20 -0.11 -0.26 -0.41 -0.03 -0.10 17 1 -0.36 0.05 0.09 -0.13 0.01 0.10 0.20 -0.04 -0.10 18 1 -0.47 0.04 0.23 0.22 -0.03 -0.08 0.15 -0.06 -0.07 19 8 0.11 -0.30 -0.34 0.29 0.11 -0.15 -0.01 -0.05 -0.02 7 8 9 A A A Frequencies -- 349.0229 362.3212 394.3630 Red. masses -- 3.9309 4.6281 2.7058 Frc consts -- 0.2821 0.3580 0.2479 IR Inten -- 8.5204 12.1315 5.3071 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.06 -0.16 -0.05 0.00 0.00 -0.07 0.08 0.02 2 6 -0.04 0.00 -0.05 -0.11 0.04 0.08 -0.08 -0.01 -0.04 3 6 -0.10 0.04 0.00 -0.05 0.07 -0.03 0.03 -0.05 0.02 4 6 -0.06 -0.02 -0.02 0.17 -0.02 -0.13 0.16 0.03 -0.03 5 1 -0.09 0.05 -0.06 -0.21 0.10 -0.01 0.09 -0.08 0.08 6 1 -0.14 0.01 0.04 -0.05 0.03 0.05 -0.18 0.04 -0.08 7 6 -0.11 0.02 -0.05 -0.02 0.13 0.01 -0.06 -0.12 -0.06 8 6 -0.07 -0.01 -0.03 -0.11 0.16 0.03 -0.06 -0.11 -0.10 9 16 0.01 0.09 0.03 0.02 -0.14 0.11 0.00 0.02 0.05 10 8 0.12 -0.04 0.20 0.00 -0.07 -0.02 0.02 -0.01 0.01 11 6 -0.09 -0.12 -0.03 0.05 -0.11 0.00 -0.13 0.07 -0.02 12 6 0.04 0.08 0.02 -0.11 0.16 -0.02 0.12 0.03 0.07 13 1 -0.18 -0.23 -0.05 -0.12 -0.32 -0.04 0.03 0.26 -0.04 14 1 0.03 -0.17 0.01 0.29 -0.20 0.01 -0.37 0.13 0.05 15 1 0.04 0.22 0.03 -0.08 0.15 -0.10 0.11 0.33 0.13 16 1 0.16 0.03 0.05 -0.13 0.17 -0.01 0.37 -0.09 0.20 17 1 -0.05 -0.02 -0.03 0.51 -0.10 -0.30 0.42 0.02 -0.08 18 1 0.64 -0.12 -0.34 -0.03 -0.04 0.01 -0.18 0.16 0.06 19 8 0.00 -0.08 0.00 0.12 0.04 -0.12 0.03 0.00 -0.04 10 11 12 A A A Frequencies -- 445.6397 470.3965 529.7411 Red. masses -- 3.3193 3.8467 3.1604 Frc consts -- 0.3884 0.5015 0.5225 IR Inten -- 15.2041 4.2847 20.8825 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.01 -0.01 0.12 0.12 0.05 -0.03 0.01 -0.18 2 6 -0.04 -0.03 -0.06 0.03 0.08 0.09 0.05 0.09 -0.12 3 6 0.03 0.02 -0.02 0.02 0.04 -0.14 0.00 -0.14 -0.04 4 6 0.02 -0.04 -0.02 -0.09 0.22 -0.07 -0.05 -0.02 -0.05 5 1 0.03 0.04 -0.11 0.05 -0.01 0.01 -0.05 -0.12 -0.04 6 1 0.02 -0.04 -0.09 -0.01 0.14 -0.06 0.01 0.08 -0.05 7 6 -0.08 -0.03 0.22 -0.05 -0.04 -0.05 0.07 -0.04 0.13 8 6 -0.14 -0.01 0.21 -0.01 -0.11 0.17 0.03 0.02 -0.05 9 16 0.06 0.02 -0.10 -0.04 -0.06 0.08 -0.05 0.03 0.14 10 8 0.12 -0.03 0.05 0.05 -0.08 -0.13 -0.06 -0.05 -0.03 11 6 -0.02 0.03 -0.04 -0.07 -0.02 -0.02 0.10 0.02 0.01 12 6 0.00 0.05 -0.04 0.08 -0.08 -0.01 0.01 0.02 0.01 13 1 -0.06 0.01 0.21 -0.18 -0.08 0.47 0.15 0.06 -0.02 14 1 0.08 0.12 -0.53 0.02 0.06 -0.48 0.09 0.04 -0.06 15 1 -0.08 0.09 0.19 0.13 -0.04 -0.13 -0.21 -0.04 0.58 16 1 0.24 0.09 -0.48 0.13 -0.08 -0.06 0.23 0.08 -0.51 17 1 0.06 -0.05 -0.04 -0.32 0.22 -0.01 -0.16 0.07 0.12 18 1 -0.28 0.06 0.05 0.21 0.01 0.03 -0.05 0.03 -0.17 19 8 0.02 -0.03 0.02 0.01 0.02 -0.03 0.01 0.02 -0.03 13 14 15 A A A Frequencies -- 559.9797 609.6120 615.4099 Red. masses -- 2.6927 2.2205 1.6003 Frc consts -- 0.4975 0.4862 0.3571 IR Inten -- 8.0480 10.6331 7.3773 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.07 0.09 -0.03 0.12 0.02 -0.02 0.04 2 6 0.15 0.02 0.01 -0.03 -0.12 0.01 -0.01 -0.06 -0.01 3 6 -0.11 0.07 -0.03 0.07 0.09 0.00 0.03 0.04 0.03 4 6 0.07 0.03 -0.10 0.00 0.02 0.07 0.03 -0.03 0.06 5 1 -0.19 0.08 0.00 0.00 0.07 0.11 0.07 0.03 0.02 6 1 0.17 0.01 0.02 -0.05 -0.10 0.01 -0.02 -0.06 0.00 7 6 -0.10 0.06 -0.01 -0.04 0.02 -0.01 0.03 0.02 -0.10 8 6 0.16 -0.02 -0.03 -0.05 0.02 -0.03 0.01 0.02 -0.10 9 16 -0.01 0.04 -0.01 0.01 0.03 0.01 -0.02 -0.04 0.00 10 8 0.00 -0.06 0.08 0.03 -0.10 -0.14 0.00 0.09 0.03 11 6 -0.08 -0.05 -0.03 -0.04 0.01 -0.01 0.00 0.01 0.01 12 6 0.05 -0.11 0.01 -0.05 0.04 -0.01 -0.02 0.01 0.00 13 1 -0.18 -0.19 -0.17 0.05 0.07 -0.39 -0.15 -0.08 0.60 14 1 0.08 -0.13 0.07 -0.15 -0.06 0.37 0.11 0.10 -0.48 15 1 -0.10 -0.37 0.36 -0.23 0.00 0.44 -0.17 -0.03 0.39 16 1 0.00 -0.01 -0.34 0.14 0.09 -0.45 0.11 0.05 -0.29 17 1 0.32 -0.04 -0.26 -0.22 -0.02 0.06 0.07 -0.05 0.01 18 1 -0.27 -0.02 0.17 0.12 0.02 0.08 0.09 0.02 0.00 19 8 -0.03 0.00 0.03 0.02 0.00 0.00 -0.02 0.00 -0.01 16 17 18 A A A Frequencies -- 629.4766 699.6411 752.8234 Red. masses -- 2.6809 3.4276 4.6444 Frc consts -- 0.6259 0.9885 1.5508 IR Inten -- 58.3663 41.8594 4.2741 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 -0.04 0.02 0.01 0.00 0.00 0.05 2 6 0.04 -0.06 -0.08 -0.13 0.15 0.23 -0.06 0.07 0.15 3 6 -0.03 -0.02 0.04 -0.08 -0.11 0.03 0.02 0.03 -0.02 4 6 0.04 -0.03 0.06 -0.06 0.02 -0.02 -0.05 0.03 -0.02 5 1 -0.20 -0.04 0.24 -0.10 -0.14 0.12 0.06 0.05 -0.11 6 1 0.02 -0.06 -0.02 -0.25 0.13 0.34 -0.19 0.05 0.26 7 6 -0.01 0.03 -0.01 0.09 -0.03 -0.12 -0.11 -0.07 0.35 8 6 0.00 0.02 -0.04 -0.01 -0.02 0.02 0.12 0.04 -0.34 9 16 0.04 0.12 0.02 0.08 0.04 -0.10 0.01 -0.02 -0.03 10 8 -0.12 -0.20 -0.07 -0.09 -0.09 0.00 0.08 -0.03 -0.07 11 6 -0.01 0.00 0.00 0.05 -0.01 0.02 -0.02 0.00 -0.03 12 6 -0.02 0.02 0.00 0.01 0.00 0.01 -0.02 0.00 0.03 13 1 -0.17 -0.13 0.46 0.08 0.04 0.14 -0.02 0.00 -0.01 14 1 0.17 0.06 -0.47 -0.03 0.01 0.06 0.09 0.07 -0.45 15 1 0.10 0.02 -0.31 -0.12 0.05 0.37 -0.03 0.07 0.06 16 1 -0.19 -0.02 0.32 0.24 0.02 -0.33 -0.10 -0.07 0.40 17 1 0.02 -0.02 0.07 0.27 0.01 -0.08 -0.09 0.00 -0.06 18 1 -0.11 0.09 0.04 0.31 -0.21 -0.08 0.31 -0.19 -0.05 19 8 0.05 0.01 0.02 0.04 -0.01 0.02 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 819.6951 841.0832 860.3737 Red. masses -- 2.2653 3.9856 1.9114 Frc consts -- 0.8968 1.6612 0.8336 IR Inten -- 11.3570 4.9038 7.3591 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.07 -0.15 0.00 -0.19 0.04 -0.02 -0.06 2 6 0.06 0.13 0.10 -0.04 0.13 0.01 -0.09 0.03 0.02 3 6 0.08 -0.08 0.02 0.08 0.13 0.11 -0.01 0.13 0.01 4 6 0.11 -0.07 0.01 -0.03 -0.16 0.21 0.08 -0.03 -0.03 5 1 0.14 -0.10 0.04 0.03 0.15 0.08 -0.22 0.17 0.02 6 1 0.07 0.07 0.22 -0.04 0.11 0.09 -0.34 0.06 0.12 7 6 -0.07 -0.04 -0.06 -0.06 0.07 -0.04 0.03 0.08 0.01 8 6 0.02 0.08 0.00 0.07 -0.04 0.06 -0.02 -0.10 -0.03 9 16 0.00 -0.01 -0.01 -0.01 -0.02 0.02 0.01 -0.01 -0.01 10 8 0.00 0.00 0.00 0.08 -0.01 -0.15 -0.03 -0.02 0.03 11 6 -0.12 -0.04 -0.04 -0.09 0.03 -0.02 0.06 0.06 0.03 12 6 -0.02 0.08 0.00 0.09 -0.08 0.03 0.01 -0.11 -0.01 13 1 -0.13 -0.03 0.01 -0.24 -0.17 -0.07 -0.05 -0.08 -0.02 14 1 -0.21 -0.01 -0.07 0.11 -0.06 0.05 0.27 -0.02 0.07 15 1 -0.04 -0.05 0.02 0.10 -0.27 -0.03 0.01 0.15 0.05 16 1 -0.16 0.15 -0.08 -0.03 -0.03 -0.04 0.30 -0.22 0.07 17 1 -0.51 0.09 0.37 0.43 -0.12 0.16 -0.51 0.01 0.13 18 1 -0.48 -0.01 0.20 0.31 0.09 -0.41 -0.39 0.10 0.11 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 930.1339 947.7835 965.4002 Red. masses -- 1.7854 1.5815 1.5879 Frc consts -- 0.9101 0.8370 0.8720 IR Inten -- 7.6508 4.3908 1.9299 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.03 0.04 -0.02 0.01 0.14 -0.01 -0.06 2 6 0.07 0.07 0.00 0.11 0.06 0.02 -0.06 -0.03 0.01 3 6 0.00 0.17 0.03 0.00 -0.05 0.01 -0.03 -0.02 0.01 4 6 -0.04 -0.03 0.02 -0.05 -0.01 0.04 -0.12 0.03 0.05 5 1 -0.13 0.16 0.07 0.08 -0.06 -0.02 0.03 -0.02 -0.01 6 1 0.13 0.03 0.03 0.25 0.02 -0.04 -0.26 0.00 0.12 7 6 0.02 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 8 6 -0.02 0.00 0.00 -0.04 0.00 -0.01 0.01 0.00 -0.01 9 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 10 8 -0.02 -0.02 0.00 0.02 0.01 -0.03 0.03 0.01 -0.03 11 6 0.04 -0.13 -0.01 -0.03 0.06 0.00 0.01 0.01 0.01 12 6 -0.04 -0.01 -0.02 -0.12 -0.05 -0.05 0.04 0.03 0.02 13 1 0.42 0.40 0.18 -0.20 -0.18 -0.08 0.00 -0.01 -0.01 14 1 -0.54 0.12 -0.12 0.24 -0.06 0.06 0.04 0.00 -0.01 15 1 -0.03 0.19 0.00 -0.10 0.57 0.03 0.03 -0.22 -0.01 16 1 0.13 -0.07 0.05 0.42 -0.24 0.13 -0.17 0.10 -0.06 17 1 0.10 -0.16 -0.21 0.30 -0.04 -0.06 0.49 -0.03 -0.16 18 1 -0.16 -0.06 0.06 -0.14 -0.09 0.12 -0.64 0.18 0.26 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1027.2715 1030.2841 1041.8066 Red. masses -- 3.5235 1.3597 1.3571 Frc consts -- 2.1908 0.8504 0.8678 IR Inten -- 105.0834 35.4548 108.4134 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 0.02 0.07 -0.04 0.01 0.00 -0.01 0.01 0.00 -0.01 3 6 0.29 0.11 -0.15 0.01 0.00 0.00 0.02 0.01 0.01 4 6 -0.07 0.00 0.02 0.00 0.01 0.00 -0.01 0.01 -0.01 5 1 0.52 -0.07 0.03 0.02 0.00 0.00 0.06 -0.03 0.11 6 1 -0.17 0.07 0.10 -0.06 -0.02 0.10 -0.03 -0.02 0.08 7 6 -0.01 -0.05 0.01 -0.01 0.00 0.02 0.01 0.00 -0.05 8 6 -0.03 -0.01 0.00 0.02 0.01 -0.05 0.00 0.00 -0.01 9 16 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.18 -0.08 0.15 0.00 0.00 0.00 -0.01 0.00 0.01 11 6 -0.03 0.07 -0.02 0.01 0.01 -0.05 -0.04 -0.02 0.15 12 6 0.03 0.03 -0.01 -0.06 -0.02 0.15 -0.02 0.00 0.04 13 1 -0.20 -0.16 -0.04 -0.06 -0.04 0.20 0.15 0.09 -0.63 14 1 0.18 -0.06 0.15 -0.05 -0.04 0.20 0.19 0.10 -0.62 15 1 -0.01 -0.11 0.06 0.24 0.08 -0.61 0.07 0.03 -0.19 16 1 -0.14 0.06 0.06 0.24 0.08 -0.60 0.07 0.03 -0.19 17 1 0.13 -0.27 -0.45 0.01 0.00 -0.01 0.00 -0.01 -0.04 18 1 0.09 -0.07 -0.03 0.02 0.00 -0.01 0.01 -0.04 -0.01 19 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1069.4665 1076.7659 1086.3085 Red. masses -- 1.7460 4.2878 1.6039 Frc consts -- 1.1766 2.9290 1.1151 IR Inten -- 36.3436 181.0079 52.8774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.09 -0.03 0.04 -0.02 -0.02 0.03 -0.02 2 6 0.03 -0.08 0.00 0.06 -0.08 -0.02 0.06 -0.05 -0.02 3 6 0.03 0.05 0.14 0.00 -0.04 -0.06 0.01 -0.01 -0.07 4 6 -0.03 0.07 -0.13 0.01 0.03 0.03 0.02 0.03 0.03 5 1 0.24 -0.19 0.70 -0.15 0.01 -0.04 0.00 0.06 -0.26 6 1 0.04 -0.21 0.37 -0.23 -0.21 0.65 -0.27 -0.21 0.75 7 6 0.00 -0.02 0.01 -0.02 0.03 0.00 -0.01 0.03 0.00 8 6 -0.01 0.00 0.01 0.03 0.03 0.04 0.01 0.02 0.03 9 16 -0.01 0.00 0.00 0.17 -0.02 0.05 -0.06 -0.01 -0.02 10 8 0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 11 6 0.00 0.02 -0.02 0.00 -0.03 -0.01 0.00 -0.02 0.00 12 6 0.00 0.00 -0.02 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 13 1 -0.07 -0.05 0.10 0.06 0.05 0.02 0.05 0.05 -0.01 14 1 0.05 -0.03 0.10 -0.13 0.02 -0.01 -0.09 0.02 -0.02 15 1 -0.03 0.01 0.05 -0.05 0.19 0.05 -0.03 0.10 0.04 16 1 -0.02 -0.01 0.06 0.10 -0.08 0.10 0.05 -0.05 0.08 17 1 -0.03 0.11 -0.05 0.17 0.18 0.22 0.14 0.15 0.19 18 1 -0.05 -0.33 0.00 0.09 0.20 -0.11 0.07 0.27 -0.12 19 8 0.01 0.00 0.00 -0.34 0.04 -0.11 0.12 -0.01 0.04 31 32 33 A A A Frequencies -- 1115.4856 1146.6389 1192.4462 Red. masses -- 1.7658 1.1695 1.2259 Frc consts -- 1.2946 0.9059 1.0270 IR Inten -- 89.1720 2.0027 3.3241 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.11 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.11 -0.10 0.12 0.06 -0.02 -0.01 -0.01 -0.01 -0.01 3 6 0.07 0.03 -0.04 0.07 0.01 0.03 -0.08 0.03 0.05 4 6 -0.01 0.03 -0.01 -0.02 0.01 -0.02 0.02 -0.01 -0.01 5 1 0.08 0.05 -0.16 -0.25 0.17 -0.24 0.85 -0.11 -0.36 6 1 0.72 -0.24 -0.21 -0.27 0.13 -0.13 -0.22 0.10 -0.12 7 6 -0.02 0.03 0.01 0.00 0.03 0.00 -0.01 0.04 -0.01 8 6 0.04 0.02 -0.02 -0.05 -0.03 -0.02 0.04 0.02 0.02 9 16 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 10 8 -0.05 -0.03 0.04 -0.01 0.00 0.01 -0.01 -0.04 -0.01 11 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 12 6 -0.01 -0.03 0.01 0.01 0.01 0.00 -0.01 -0.02 -0.01 13 1 0.04 0.04 0.00 0.01 0.01 0.00 0.09 0.08 0.04 14 1 -0.07 0.02 -0.03 -0.02 0.01 -0.01 -0.02 0.00 -0.01 15 1 0.00 0.00 0.00 0.00 -0.05 -0.01 0.00 0.05 0.01 16 1 0.13 -0.07 -0.02 -0.07 0.04 -0.02 0.06 -0.04 0.02 17 1 0.20 0.28 0.32 0.25 0.29 0.39 -0.01 0.06 0.09 18 1 -0.11 0.08 -0.05 -0.01 -0.63 0.17 -0.03 -0.12 0.04 19 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1198.3126 1230.0374 1262.9268 Red. masses -- 1.9587 2.0928 1.8211 Frc consts -- 1.6571 1.8656 1.7114 IR Inten -- 21.0884 8.1530 42.6628 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.01 0.04 -0.01 -0.04 0.02 -0.07 2 6 -0.05 -0.02 -0.01 -0.04 -0.03 -0.02 0.13 -0.11 0.16 3 6 0.09 -0.09 -0.07 0.14 -0.10 0.21 0.02 0.03 0.04 4 6 -0.02 -0.02 -0.01 -0.04 0.05 -0.07 -0.02 -0.01 -0.05 5 1 -0.04 -0.22 0.57 -0.19 0.23 -0.59 -0.06 0.06 -0.02 6 1 -0.41 0.23 -0.34 -0.01 -0.05 0.06 -0.41 0.28 -0.42 7 6 -0.07 0.17 0.02 -0.02 0.08 -0.02 0.02 -0.06 -0.01 8 6 0.11 0.06 0.04 0.04 0.03 0.03 0.00 -0.01 0.00 9 16 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.03 0.02 -0.01 -0.02 -0.01 -0.01 -0.01 0.01 11 6 -0.01 -0.07 -0.02 -0.03 -0.02 -0.01 -0.01 0.02 0.00 12 6 -0.02 -0.05 -0.01 -0.01 -0.02 -0.01 -0.02 0.02 -0.01 13 1 0.10 0.11 0.04 -0.07 -0.06 0.00 -0.04 -0.04 -0.01 14 1 -0.30 0.06 -0.05 -0.20 0.05 -0.06 0.07 -0.02 0.01 15 1 0.00 0.11 0.00 0.00 0.00 0.00 -0.04 0.29 0.04 16 1 0.21 -0.13 0.06 0.12 -0.07 0.04 -0.22 0.12 -0.08 17 1 0.08 0.03 0.06 -0.22 -0.27 -0.51 0.00 0.02 -0.01 18 1 0.01 0.03 -0.01 0.00 0.05 -0.02 0.02 0.53 -0.22 19 8 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1311.3034 1313.6124 1330.6643 Red. masses -- 2.1592 2.4621 1.2064 Frc consts -- 2.1875 2.5032 1.2586 IR Inten -- 13.8964 7.4059 18.6737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.13 -0.11 -0.02 0.09 -0.08 0.01 -0.01 0.02 2 6 -0.03 -0.10 0.02 0.10 -0.04 0.09 -0.05 0.02 -0.04 3 6 -0.05 0.00 -0.08 0.01 -0.08 -0.04 0.02 -0.01 0.01 4 6 0.07 0.03 0.16 0.04 0.01 0.09 -0.01 0.00 -0.01 5 1 -0.10 0.00 0.00 0.12 -0.11 0.05 -0.07 0.03 -0.03 6 1 -0.16 0.00 -0.06 0.12 -0.03 0.02 0.07 -0.05 0.06 7 6 0.03 -0.07 0.00 -0.08 0.17 0.01 -0.03 -0.01 -0.01 8 6 0.10 0.06 0.04 -0.15 -0.10 -0.07 0.06 -0.01 0.02 9 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.04 -0.01 -0.01 12 6 -0.02 -0.02 -0.01 0.02 0.01 0.01 0.02 -0.05 0.00 13 1 -0.16 -0.20 -0.09 0.39 0.47 0.18 0.24 0.33 0.12 14 1 -0.16 0.05 -0.03 0.34 -0.12 0.07 0.39 -0.16 0.08 15 1 -0.02 0.29 0.04 0.00 -0.26 -0.03 0.01 0.57 0.08 16 1 -0.09 0.04 -0.04 -0.01 0.00 0.00 -0.46 0.17 -0.16 17 1 -0.19 -0.29 -0.35 -0.15 -0.26 -0.32 0.01 0.02 0.02 18 1 -0.07 -0.62 0.14 0.00 -0.13 0.00 0.00 -0.04 0.02 19 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.2163 1734.4805 1790.8357 Red. masses -- 1.4357 8.5864 9.7844 Frc consts -- 1.5421 15.2195 18.4883 IR Inten -- 48.4511 12.5652 9.0840 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.15 0.55 0.12 0.01 -0.02 0.00 2 6 -0.01 -0.03 0.00 -0.01 -0.05 -0.01 0.05 -0.02 0.02 3 6 0.01 0.02 0.01 0.02 0.04 0.00 -0.01 -0.01 -0.01 4 6 0.00 0.00 0.00 -0.17 -0.52 -0.21 0.00 0.01 0.00 5 1 -0.15 0.06 -0.04 0.07 -0.09 0.19 0.02 -0.03 -0.01 6 1 -0.16 0.06 -0.07 0.07 -0.08 0.22 -0.10 0.04 -0.05 7 6 -0.01 -0.11 -0.02 0.01 -0.01 0.00 0.24 0.00 0.07 8 6 0.07 0.09 0.04 0.00 0.02 0.00 -0.37 0.53 -0.08 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 11 6 -0.07 0.00 -0.02 -0.01 0.00 0.00 -0.20 -0.05 -0.06 12 6 -0.05 0.04 -0.01 0.00 -0.01 0.00 0.28 -0.43 0.06 13 1 0.22 0.34 0.12 0.00 0.00 0.00 -0.08 0.08 -0.01 14 1 0.51 -0.21 0.10 0.00 0.00 0.00 0.01 -0.12 -0.02 15 1 -0.02 -0.37 -0.06 0.00 0.01 0.00 0.26 0.01 0.10 16 1 0.47 -0.17 0.16 0.00 -0.01 0.00 -0.10 -0.25 -0.08 17 1 0.00 0.01 0.00 0.05 -0.22 0.22 0.00 0.01 -0.01 18 1 -0.01 -0.04 0.01 0.11 0.02 0.30 0.00 0.02 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1804.9573 2706.2967 2719.8564 Red. masses -- 9.9171 1.0677 1.0705 Frc consts -- 19.0357 4.6074 4.6658 IR Inten -- 0.7867 56.5210 42.3067 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.06 -0.02 3 6 -0.04 0.02 -0.01 -0.02 -0.07 -0.02 0.00 0.00 0.00 4 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.09 -0.02 0.02 0.26 0.91 0.27 -0.01 -0.05 -0.01 6 1 0.03 -0.05 0.01 0.01 0.04 0.02 0.28 0.85 0.30 7 6 0.60 0.20 0.19 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.09 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.48 -0.13 -0.15 0.00 0.01 0.00 0.00 0.00 0.00 12 6 -0.09 0.16 -0.02 0.00 0.00 0.00 0.02 0.02 0.01 13 1 -0.21 0.19 -0.03 0.05 -0.03 0.01 0.02 -0.02 0.00 14 1 -0.09 -0.26 -0.07 -0.03 -0.08 -0.02 -0.01 -0.02 0.00 15 1 -0.09 0.00 -0.03 -0.01 0.00 0.00 -0.17 0.01 -0.07 16 1 0.00 0.10 0.01 0.00 0.00 0.00 -0.06 -0.20 -0.05 17 1 0.00 0.02 -0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 18 1 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.05 -0.03 -0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7721 2728.9758 2756.4208 Red. masses -- 1.0943 1.0934 1.0730 Frc consts -- 4.7832 4.7978 4.8031 IR Inten -- 85.6266 70.5417 107.3952 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.06 2 6 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.00 0.01 0.01 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 5 1 -0.02 -0.09 -0.03 -0.01 -0.02 -0.01 0.00 0.00 0.00 6 1 -0.03 -0.09 -0.03 0.08 0.24 0.09 -0.03 -0.09 -0.03 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 0.08 0.01 0.00 0.02 0.00 0.00 0.00 0.00 12 6 0.01 0.01 0.01 -0.06 -0.04 -0.03 0.00 0.00 0.00 13 1 0.56 -0.43 0.07 0.11 -0.08 0.01 0.00 0.00 0.00 14 1 -0.22 -0.61 -0.16 -0.05 -0.13 -0.04 0.00 -0.01 0.00 15 1 -0.13 0.01 -0.05 0.64 -0.05 0.25 -0.02 0.00 -0.01 16 1 -0.03 -0.11 -0.03 0.17 0.59 0.14 0.00 0.01 0.00 17 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.04 -0.34 0.22 18 1 0.01 0.00 0.01 -0.02 -0.01 -0.04 -0.38 -0.22 -0.79 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.3381 2781.2413 2789.7827 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8985 4.8099 4.8372 IR Inten -- 153.5315 176.3399 145.2728 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.06 0.04 0.00 0.01 0.00 0.00 -0.01 0.00 5 1 0.02 0.05 0.02 -0.01 -0.03 -0.01 0.01 0.02 0.01 6 1 -0.02 -0.06 -0.02 0.00 -0.01 0.00 -0.01 -0.04 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.00 0.05 0.02 0.02 -0.03 -0.01 -0.01 12 6 0.00 0.00 0.00 -0.02 0.03 0.00 -0.03 0.05 -0.01 13 1 -0.06 0.05 -0.01 -0.45 0.40 -0.05 0.24 -0.21 0.03 14 1 -0.02 -0.07 -0.02 -0.17 -0.59 -0.15 0.09 0.31 0.08 15 1 -0.03 0.00 -0.01 0.29 0.00 0.12 0.56 0.00 0.22 16 1 0.01 0.03 0.01 -0.11 -0.32 -0.09 -0.21 -0.59 -0.16 17 1 -0.08 0.76 -0.49 0.01 -0.06 0.04 -0.01 0.06 -0.04 18 1 -0.16 -0.09 -0.34 0.01 0.01 0.02 -0.02 -0.01 -0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 16 and mass 31.97207 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1084.045731841.406732088.98615 X 0.99940 -0.01031 0.03315 Y 0.01005 0.99992 0.00783 Z -0.03323 -0.00749 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07990 0.04704 0.04146 Rotational constants (GHZ): 1.66482 0.98009 0.86393 Zero-point vibrational energy 353088.1 (Joules/Mol) 84.39009 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.39 165.05 249.08 312.36 415.20 (Kelvin) 432.18 502.17 521.30 567.40 641.18 676.79 762.18 805.68 877.09 885.44 905.68 1006.63 1083.14 1179.36 1210.13 1237.88 1338.25 1363.65 1388.99 1478.01 1482.35 1498.93 1538.72 1549.22 1562.95 1604.93 1649.76 1715.66 1724.10 1769.75 1817.07 1886.67 1889.99 1914.53 1942.66 2495.53 2576.61 2596.93 3893.75 3913.26 3918.90 3926.38 3965.87 3990.21 4001.58 4013.87 Zero-point correction= 0.134484 (Hartree/Particle) Thermal correction to Energy= 0.144079 Thermal correction to Enthalpy= 0.145023 Thermal correction to Gibbs Free Energy= 0.099697 Sum of electronic and zero-point Energies= 0.100396 Sum of electronic and thermal Energies= 0.109991 Sum of electronic and thermal Enthalpies= 0.110935 Sum of electronic and thermal Free Energies= 0.065609 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.411 37.982 95.396 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.020 24.319 Vibration 1 0.597 1.973 4.411 Vibration 2 0.608 1.937 3.188 Vibration 3 0.627 1.876 2.401 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.482 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.171 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.371 0.809 Vibration 11 0.827 1.316 0.736 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.011 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138872D-45 -45.857384 -105.590529 Total V=0 0.100209D+17 16.000908 36.843452 Vib (Bot) 0.221916D-59 -59.653811 -137.357977 Vib (Bot) 1 0.336083D+01 0.526447 1.212189 Vib (Bot) 2 0.178359D+01 0.251294 0.578627 Vib (Bot) 3 0.116289D+01 0.065540 0.150910 Vib (Bot) 4 0.912221D+00 -0.039900 -0.091873 Vib (Bot) 5 0.663188D+00 -0.178363 -0.410696 Vib (Bot) 6 0.632980D+00 -0.198610 -0.457317 Vib (Bot) 7 0.528952D+00 -0.276583 -0.636857 Vib (Bot) 8 0.505095D+00 -0.296627 -0.683008 Vib (Bot) 9 0.453817D+00 -0.343119 -0.790061 Vib (Bot) 10 0.386170D+00 -0.413222 -0.951478 Vib (Bot) 11 0.358459D+00 -0.445560 -1.025941 Vib (Bot) 12 0.301973D+00 -0.520032 -1.197417 Vib (Bot) 13 0.277556D+00 -0.556650 -1.281734 Vib (Bot) 14 0.242518D+00 -0.615256 -1.416680 Vib (Bot) 15 0.238782D+00 -0.621999 -1.432206 Vib (V=0) 0.160133D+03 2.204481 5.076005 Vib (V=0) 1 0.389782D+01 0.590822 1.360418 Vib (V=0) 2 0.235235D+01 0.371501 0.855413 Vib (V=0) 3 0.176583D+01 0.246948 0.568619 Vib (V=0) 4 0.154026D+01 0.187595 0.431953 Vib (V=0) 5 0.133055D+01 0.124032 0.285595 Vib (V=0) 6 0.130664D+01 0.116155 0.267457 Vib (V=0) 7 0.122787D+01 0.089151 0.205279 Vib (V=0) 8 0.121072D+01 0.083043 0.191214 Vib (V=0) 9 0.117524D+01 0.070127 0.161473 Vib (V=0) 10 0.113177D+01 0.053756 0.123778 Vib (V=0) 11 0.111522D+01 0.047360 0.109050 Vib (V=0) 12 0.108411D+01 0.035074 0.080762 Vib (V=0) 13 0.107187D+01 0.030143 0.069406 Vib (V=0) 14 0.105571D+01 0.023545 0.054215 Vib (V=0) 15 0.105409D+01 0.022878 0.052679 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730992D+06 5.863913 13.502158 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017885 -0.000046568 0.000003888 2 6 -0.000025250 -0.000032144 0.000065251 3 6 -0.000001003 0.000010446 0.000000309 4 6 -0.000015574 0.000042412 -0.000041978 5 1 0.000001792 -0.000002742 -0.000010445 6 1 -0.000005794 0.000013577 0.000000899 7 6 -0.000055958 -0.000007238 0.000059544 8 6 0.000047384 0.000004503 -0.000087403 9 16 -0.000013623 0.000037788 -0.000073510 10 8 0.000018907 -0.000018693 0.000012999 11 6 0.000002418 -0.000001170 -0.000001458 12 6 -0.000007814 -0.000000725 0.000016229 13 1 0.000001796 0.000004210 -0.000003614 14 1 0.000006265 -0.000004015 -0.000000799 15 1 0.000004809 0.000002178 0.000005049 16 1 0.000001100 -0.000010233 0.000004085 17 1 0.000006610 0.000005479 0.000007256 18 1 0.000005872 -0.000002158 0.000012046 19 8 0.000010177 0.000005094 0.000031652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087403 RMS 0.000026242 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046215 RMS 0.000010214 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00237 0.00775 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02933 Eigenvalues --- 0.03439 0.03847 0.04409 0.04495 0.04932 Eigenvalues --- 0.05572 0.05671 0.08165 0.08478 0.08556 Eigenvalues --- 0.08651 0.09524 0.09725 0.09957 0.10555 Eigenvalues --- 0.10639 0.10684 0.13683 0.14405 0.14872 Eigenvalues --- 0.15878 0.16370 0.19901 0.25075 0.25899 Eigenvalues --- 0.26171 0.26821 0.26904 0.27139 0.27829 Eigenvalues --- 0.28047 0.28223 0.30538 0.32656 0.34456 Eigenvalues --- 0.36095 0.43422 0.48653 0.64716 0.77180 Eigenvalues --- 0.78153 Angle between quadratic step and forces= 63.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00078849 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82302 -0.00001 0.00000 -0.00004 -0.00004 2.82298 R2 2.53815 0.00005 0.00000 0.00008 0.00008 2.53823 R3 2.04812 0.00000 0.00000 -0.00001 -0.00001 2.04811 R4 2.08754 -0.00001 0.00000 -0.00009 -0.00009 2.08746 R5 2.84740 -0.00002 0.00000 -0.00011 -0.00011 2.84728 R6 3.55398 0.00004 0.00000 0.00045 0.00045 3.55444 R7 2.84940 -0.00001 0.00000 -0.00003 -0.00003 2.84936 R8 2.09385 0.00000 0.00000 -0.00003 -0.00003 2.09383 R9 2.89132 0.00001 0.00000 0.00003 0.00003 2.89135 R10 2.73367 0.00000 0.00000 0.00007 0.00007 2.73373 R11 2.04079 0.00000 0.00000 -0.00003 -0.00003 2.04077 R12 2.80687 0.00001 0.00000 0.00005 0.00005 2.80692 R13 2.51882 0.00000 0.00000 -0.00002 -0.00002 2.51880 R14 2.52442 0.00002 0.00000 0.00003 0.00003 2.52445 R15 3.20705 -0.00002 0.00000 -0.00033 -0.00033 3.20672 R16 2.75202 -0.00003 0.00000 -0.00007 -0.00007 2.75194 R17 2.04389 0.00000 0.00000 -0.00001 -0.00001 2.04388 R18 2.04361 -0.00001 0.00000 -0.00002 -0.00002 2.04359 R19 2.04231 0.00001 0.00000 0.00002 0.00002 2.04233 R20 2.04048 0.00001 0.00000 0.00003 0.00003 2.04051 A1 2.02697 -0.00001 0.00000 0.00002 0.00002 2.02699 A2 2.06987 0.00000 0.00000 -0.00004 -0.00004 2.06983 A3 2.18566 0.00001 0.00000 0.00002 0.00002 2.18568 A4 1.97855 0.00000 0.00000 0.00004 0.00004 1.97860 A5 1.94045 0.00001 0.00000 0.00019 0.00019 1.94064 A6 1.82106 -0.00001 0.00000 -0.00027 -0.00027 1.82079 A7 1.98299 0.00000 0.00000 0.00006 0.00006 1.98305 A8 1.92652 0.00001 0.00000 0.00002 0.00002 1.92654 A9 1.79847 -0.00001 0.00000 -0.00009 -0.00009 1.79839 A10 2.00647 0.00000 0.00000 0.00008 0.00008 2.00654 A11 1.89180 0.00000 0.00000 -0.00015 -0.00015 1.89165 A12 1.90224 0.00000 0.00000 0.00010 0.00010 1.90235 A13 1.99782 0.00001 0.00000 0.00012 0.00012 1.99794 A14 1.80296 0.00000 0.00000 -0.00009 -0.00009 1.80287 A15 1.85264 0.00000 0.00000 -0.00007 -0.00007 1.85256 A16 2.00909 0.00000 0.00000 0.00000 0.00000 2.00909 A17 2.19462 0.00001 0.00000 0.00005 0.00005 2.19467 A18 2.07906 -0.00001 0.00000 -0.00003 -0.00003 2.07902 A19 1.95375 0.00000 0.00000 -0.00011 -0.00011 1.95365 A20 2.13647 0.00001 0.00000 0.00008 0.00008 2.13655 A21 2.19293 0.00000 0.00000 0.00003 0.00003 2.19296 A22 1.96574 0.00001 0.00000 0.00005 0.00005 1.96579 A23 2.13831 0.00000 0.00000 0.00004 0.00004 2.13835 A24 2.17906 -0.00001 0.00000 -0.00008 -0.00008 2.17898 A25 1.68762 0.00000 0.00000 -0.00013 -0.00013 1.68749 A26 1.86153 -0.00001 0.00000 -0.00022 -0.00022 1.86131 A27 1.94698 0.00001 0.00000 0.00038 0.00038 1.94737 A28 2.04334 0.00001 0.00000 0.00020 0.00020 2.04353 A29 2.15694 0.00000 0.00000 0.00002 0.00002 2.15696 A30 2.15402 0.00000 0.00000 0.00001 0.00001 2.15403 A31 1.97223 0.00000 0.00000 -0.00003 -0.00003 1.97219 A32 2.15424 0.00000 0.00000 0.00001 0.00001 2.15426 A33 2.15883 0.00000 0.00000 0.00001 0.00001 2.15884 A34 1.97009 0.00000 0.00000 -0.00002 -0.00002 1.97007 D1 -3.13941 0.00000 0.00000 0.00040 0.00040 -3.13901 D2 0.88447 0.00000 0.00000 0.00012 0.00012 0.88459 D3 -1.04271 0.00001 0.00000 0.00028 0.00028 -1.04244 D4 -0.03571 0.00000 0.00000 0.00039 0.00039 -0.03532 D5 -2.29501 0.00000 0.00000 0.00011 0.00011 -2.29490 D6 2.06099 0.00001 0.00000 0.00027 0.00027 2.06125 D7 -0.00099 -0.00001 0.00000 -0.00068 -0.00068 -0.00167 D8 3.10913 0.00000 0.00000 -0.00011 -0.00011 3.10901 D9 -3.10185 -0.00001 0.00000 -0.00067 -0.00067 -3.10252 D10 0.00827 0.00000 0.00000 -0.00010 -0.00010 0.00817 D11 -0.79017 0.00001 0.00000 0.00113 0.00113 -0.78904 D12 2.36416 0.00000 0.00000 0.00052 0.00052 2.36468 D13 -3.04713 0.00001 0.00000 0.00086 0.00086 -3.04627 D14 0.10720 -0.00001 0.00000 0.00025 0.00025 0.10745 D15 1.15147 0.00000 0.00000 0.00086 0.00086 1.15234 D16 -1.97738 -0.00001 0.00000 0.00025 0.00025 -1.97713 D17 1.00697 0.00001 0.00000 0.00082 0.00082 1.00780 D18 -0.99861 0.00000 0.00000 0.00052 0.00052 -0.99809 D19 3.13827 0.00001 0.00000 0.00072 0.00072 3.13900 D20 1.13269 0.00000 0.00000 0.00042 0.00042 1.13311 D21 -1.02166 0.00000 0.00000 0.00075 0.00075 -1.02091 D22 -3.02725 0.00000 0.00000 0.00045 0.00045 -3.02680 D23 3.10935 0.00000 0.00000 0.00018 0.00018 3.10953 D24 -0.00300 -0.00001 0.00000 -0.00034 -0.00034 -0.00335 D25 -0.91347 0.00001 0.00000 0.00029 0.00029 -0.91319 D26 2.25736 0.00000 0.00000 -0.00024 -0.00024 2.25712 D27 1.09562 0.00001 0.00000 0.00017 0.00017 1.09579 D28 -2.01674 0.00000 0.00000 -0.00035 -0.00035 -2.01709 D29 0.94614 0.00001 0.00000 0.00098 0.00098 0.94712 D30 -2.18746 0.00000 0.00000 0.00056 0.00056 -2.18690 D31 -3.07187 0.00001 0.00000 0.00105 0.00105 -3.07082 D32 0.07771 0.00000 0.00000 0.00064 0.00064 0.07835 D33 -1.09511 0.00001 0.00000 0.00097 0.00097 -1.09414 D34 2.05448 0.00000 0.00000 0.00056 0.00056 2.05503 D35 -0.92605 0.00000 0.00000 0.00113 0.00113 -0.92492 D36 -3.06725 0.00001 0.00000 0.00104 0.00104 -3.06622 D37 1.10819 0.00000 0.00000 0.00097 0.00097 1.10916 D38 -0.10724 -0.00002 0.00000 -0.00155 -0.00155 -0.10879 D39 3.02126 0.00000 0.00000 -0.00092 -0.00092 3.02034 D40 3.02605 0.00000 0.00000 -0.00112 -0.00112 3.02493 D41 -0.12863 0.00001 0.00000 -0.00049 -0.00049 -0.12912 D42 3.13162 0.00001 0.00000 0.00025 0.00025 3.13187 D43 -0.01072 0.00000 0.00000 0.00022 0.00022 -0.01050 D44 -0.00085 0.00000 0.00000 -0.00022 -0.00022 -0.00107 D45 3.13999 -0.00001 0.00000 -0.00025 -0.00025 3.13974 D46 3.12975 0.00001 0.00000 0.00014 0.00014 3.12989 D47 -0.01978 0.00000 0.00000 0.00025 0.00025 -0.01953 D48 0.00248 -0.00001 0.00000 -0.00054 -0.00054 0.00194 D49 3.13614 -0.00001 0.00000 -0.00044 -0.00044 3.13570 D50 -0.06690 -0.00001 0.00000 -0.00137 -0.00137 -0.06828 D51 1.86861 -0.00002 0.00000 -0.00158 -0.00158 1.86703 Item Value Threshold Converged? 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THE MAN WHO HAS NO TINCTURE OF PHILOSOPHY GOES THROUGH LIFE IMPRISONED IN THE PREJUDICES DERIVED FROM COMMON SENSE, FROM THE HABITUAL BELIEFS OF HIS AGE OR HIS NATION, AND FROM CONVICTIONS WHICH HAVE GROWN UP IN HIS MIND WITHOUT THE CO-OPERATION OR CONSENT OF HIS DELIBERATE REASON. TO SUCH A MAN THE WORLD TENDS TO BE DEFINITE, FINITE, OBVIOUS; COMMON OBJECTS ROUSE NO QUESTIONS, AND UNFAMILIAR POSSIBILITIES ARE CONTEMPTUOUSLY REJECTED. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 12:05:40 2018.