Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10664. 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 21-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\D iels-Alder\Products\Exo\MIN(GS-PM6).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.99873 -0.93012 -0.16103 C 1.72576 -1.4894 -0.04125 C 0.60541 -0.66548 0.16197 C 0.77874 0.73098 0.22276 C 2.05946 1.28476 0.0987 C 3.16856 0.45693 -0.08481 H -0.9691 -1.34593 1.43528 H 3.86287 -1.57562 -0.31296 H 1.60309 -2.56938 -0.09752 C -0.73726 -1.26824 0.34955 C -0.42746 1.61415 0.37042 H 2.19132 2.36532 0.14342 H 4.16313 0.89004 -0.17378 H -0.23481 2.67018 0.09287 O -1.41835 1.2102 -0.58239 S -2.08872 -0.32547 -0.47207 O -3.15484 -0.32314 0.53265 H -0.78806 -2.30742 -0.02525 H -0.85511 1.58232 1.39105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 estimate D2E/DX2 ! ! R2 R(1,6) 1.3995 estimate D2E/DX2 ! ! R3 R(1,8) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4055 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4085 estimate D2E/DX2 ! ! R7 R(3,10) 1.4837 estimate D2E/DX2 ! ! R8 R(4,5) 1.4008 estimate D2E/DX2 ! ! R9 R(4,11) 1.5022 estimate D2E/DX2 ! ! R10 R(5,6) 1.3961 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0884 estimate D2E/DX2 ! ! R13 R(7,10) 1.1129 estimate D2E/DX2 ! ! R14 R(10,16) 1.8413 estimate D2E/DX2 ! ! R15 R(10,18) 1.1059 estimate D2E/DX2 ! ! R16 R(11,14) 1.1088 estimate D2E/DX2 ! ! R17 R(11,15) 1.4328 estimate D2E/DX2 ! ! R18 R(11,19) 1.1071 estimate D2E/DX2 ! ! R19 R(15,16) 1.6792 estimate D2E/DX2 ! ! R20 R(16,17) 1.4649 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2126 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.8764 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9109 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.3047 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.7377 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.9557 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.2989 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.0997 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.5773 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0418 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.2303 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.6895 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.235 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9402 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.8247 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.8971 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0546 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0475 estimate D2E/DX2 ! ! A19 A(3,10,7) 109.8905 estimate D2E/DX2 ! ! A20 A(3,10,16) 113.5653 estimate D2E/DX2 ! ! A21 A(3,10,18) 112.3637 estimate D2E/DX2 ! ! A22 A(7,10,16) 108.5514 estimate D2E/DX2 ! ! A23 A(7,10,18) 104.8018 estimate D2E/DX2 ! ! A24 A(16,10,18) 107.2291 estimate D2E/DX2 ! ! A25 A(4,11,14) 113.3178 estimate D2E/DX2 ! ! A26 A(4,11,15) 108.9158 estimate D2E/DX2 ! ! A27 A(4,11,19) 112.5749 estimate D2E/DX2 ! ! A28 A(14,11,15) 102.8392 estimate D2E/DX2 ! ! A29 A(14,11,19) 108.983 estimate D2E/DX2 ! ! A30 A(15,11,19) 109.7442 estimate D2E/DX2 ! ! A31 A(11,15,16) 119.3549 estimate D2E/DX2 ! ! A32 A(10,16,15) 101.8034 estimate D2E/DX2 ! ! A33 A(10,16,17) 103.2342 estimate D2E/DX2 ! ! A34 A(15,16,17) 109.5196 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.2498 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.7432 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.6659 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.1725 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.6204 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.706 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.4639 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.2096 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.9703 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -177.2519 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.5374 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 2.2403 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.8294 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 176.9342 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 177.3841 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -4.8523 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 96.747 estimate D2E/DX2 ! ! D18 D(2,3,10,16) -141.4547 estimate D2E/DX2 ! ! D19 D(2,3,10,18) -19.5252 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -81.4522 estimate D2E/DX2 ! ! D21 D(4,3,10,16) 40.3461 estimate D2E/DX2 ! ! D22 D(4,3,10,18) 162.2755 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.0313 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.8439 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -177.7618 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 2.1134 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -161.8687 estimate D2E/DX2 ! ! D28 D(3,4,11,15) -48.0713 estimate D2E/DX2 ! ! D29 D(3,4,11,19) 73.8808 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 15.88 estimate D2E/DX2 ! ! D31 D(5,4,11,15) 129.6774 estimate D2E/DX2 ! ! D32 D(5,4,11,19) -108.3705 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.7596 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.5668 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.1157 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.5579 estimate D2E/DX2 ! ! D37 D(3,10,16,15) -23.4879 estimate D2E/DX2 ! ! D38 D(3,10,16,17) -137.0539 estimate D2E/DX2 ! ! D39 D(7,10,16,15) 99.0527 estimate D2E/DX2 ! ! D40 D(7,10,16,17) -14.5133 estimate D2E/DX2 ! ! D41 D(18,10,16,15) -148.2285 estimate D2E/DX2 ! ! D42 D(18,10,16,17) 98.2055 estimate D2E/DX2 ! ! D43 D(4,11,15,16) 63.3708 estimate D2E/DX2 ! ! D44 D(14,11,15,16) -176.1477 estimate D2E/DX2 ! ! D45 D(19,11,15,16) -60.2814 estimate D2E/DX2 ! ! D46 D(11,15,16,10) -26.9873 estimate D2E/DX2 ! ! D47 D(11,15,16,17) 81.8099 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998726 -0.930124 -0.161030 2 6 0 1.725757 -1.489396 -0.041252 3 6 0 0.605412 -0.665484 0.161971 4 6 0 0.778736 0.730980 0.222755 5 6 0 2.059463 1.284760 0.098701 6 6 0 3.168561 0.456931 -0.084808 7 1 0 -0.969100 -1.345927 1.435280 8 1 0 3.862871 -1.575616 -0.312956 9 1 0 1.603086 -2.569380 -0.097516 10 6 0 -0.737256 -1.268243 0.349553 11 6 0 -0.427458 1.614151 0.370421 12 1 0 2.191319 2.365321 0.143415 13 1 0 4.163133 0.890041 -0.173778 14 1 0 -0.234811 2.670182 0.092869 15 8 0 -1.418354 1.210203 -0.582394 16 16 0 -2.088716 -0.325468 -0.472066 17 8 0 -3.154835 -0.323139 0.532653 18 1 0 -0.788056 -2.307421 -0.025247 19 1 0 -0.855114 1.582320 1.391052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395558 0.000000 3 C 2.429468 1.405455 0.000000 4 C 2.799091 2.428295 1.408491 0.000000 5 C 2.419791 2.797658 2.433458 1.400830 0.000000 6 C 1.399491 2.423173 2.808994 2.425069 1.396093 7 H 4.297062 3.076196 2.136213 2.972993 4.228375 8 H 1.089260 2.156041 3.415397 3.888349 3.406390 9 H 2.153835 1.088384 2.165065 3.416797 3.886023 10 C 3.785840 2.503611 1.483665 2.512211 3.795048 11 C 4.300525 3.799712 2.511376 1.502232 2.523313 12 H 3.406545 3.887119 3.420705 2.161656 1.089494 13 H 2.160788 3.408825 3.897405 3.411258 2.157655 14 H 4.845867 4.600424 3.440555 2.191952 2.680135 15 O 4.926372 4.179247 2.857956 2.388540 3.544666 16 S 5.132681 4.011301 2.788537 3.133870 4.486201 17 O 6.222213 5.050713 3.793951 4.084138 5.473806 18 H 4.031762 2.643611 2.161657 3.427568 4.585574 19 H 4.855246 4.260027 2.948966 2.181551 3.202104 6 7 8 9 10 6 C 0.000000 7 H 4.762479 0.000000 8 H 2.159946 5.143640 0.000000 9 H 3.407262 3.234570 2.478025 0.000000 10 C 4.291888 1.112919 4.657742 2.714780 0.000000 11 C 3.804963 3.192078 5.389670 4.673757 2.899070 12 H 2.156163 5.042869 4.305037 4.975474 4.671384 13 H 1.088427 5.824812 2.487769 4.304329 5.380137 14 H 4.063618 4.297718 5.914600 5.555819 3.978634 15 O 4.674912 3.287345 5.977016 4.863070 2.734066 16 S 5.329266 2.435743 6.083549 4.336454 1.841284 17 O 6.401180 2.576484 7.178576 5.299106 2.602198 18 H 4.827008 1.757950 4.716931 2.406534 1.105869 19 H 4.431097 2.930798 5.927528 5.049277 3.037157 11 12 13 14 15 11 C 0.000000 12 H 2.733822 0.000000 13 H 4.679104 2.482965 0.000000 14 H 1.108760 2.445731 4.752043 0.000000 15 O 1.432796 3.858865 5.605575 1.997071 0.000000 16 S 2.689179 5.092923 6.375896 3.567917 1.679239 17 O 3.349328 5.996723 7.451410 4.204750 2.570960 18 H 3.957943 5.544334 5.895769 5.009647 3.616817 19 H 1.107064 3.383850 5.301957 1.803746 2.085713 16 17 18 19 16 S 0.000000 17 O 1.464949 0.000000 18 H 2.412364 3.138514 0.000000 19 H 2.938135 3.107465 4.140107 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 2.998726 -0.930124 -0.161030 2 6 0 1.725757 -1.489396 -0.041252 3 6 0 0.605412 -0.665484 0.161971 4 6 0 0.778736 0.730980 0.222755 5 6 0 2.059463 1.284760 0.098701 6 6 0 3.168561 0.456931 -0.084808 7 1 0 -0.969100 -1.345927 1.435280 8 1 0 3.862871 -1.575616 -0.312956 9 1 0 1.603086 -2.569380 -0.097516 10 6 0 -0.737256 -1.268243 0.349553 11 6 0 -0.427458 1.614151 0.370421 12 1 0 2.191319 2.365321 0.143415 13 1 0 4.163133 0.890041 -0.173778 14 1 0 -0.234811 2.670182 0.092869 15 8 0 -1.418354 1.210203 -0.582394 16 16 0 -2.088716 -0.325468 -0.472066 17 8 0 -3.154835 -0.323139 0.532653 18 1 0 -0.788056 -2.307421 -0.025247 19 1 0 -0.855114 1.582320 1.391052 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254705 0.6886200 0.5673754 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.666770686205 -1.757679734564 -0.304302620653 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 3.261207856950 -2.814550549113 -0.077955003908 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 1.144062696836 -1.257582424171 0.306080809995 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 1.471597697962 1.381352076750 0.420945923257 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 C5 Shell 5 SP 6 bf 17 - 20 3.891821022128 2.427844514773 0.186517837568 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 C6 Shell 6 SP 6 bf 21 - 24 5.987712432120 0.863474333445 -0.160263915352 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 H7 Shell 7 S 6 bf 25 - 25 -1.831333829155 -2.543433220459 2.712286102534 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 H8 Shell 8 S 6 bf 26 - 26 7.299768024984 -2.977482902903 -0.591401153118 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 H9 Shell 9 S 6 bf 27 - 27 3.029393178306 -4.855424527448 -0.184278555049 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 C10 Shell 10 SP 6 bf 28 - 31 -1.393212157546 -2.396631753627 0.660559417454 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 C11 Shell 11 SP 6 bf 32 - 35 -0.807778556315 3.050303489294 0.699994222395 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 H12 Shell 12 S 6 bf 36 - 36 4.140992835348 4.469808864370 0.271015051874 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 H13 Shell 13 S 6 bf 37 - 37 7.867181165322 1.681933541321 -0.328392849395 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 38 - 38 -0.443728403663 5.045912852112 0.175496954761 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 O15 Shell 15 SP 6 bf 39 - 42 -2.680300653979 2.286952474618 -1.100565182910 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 S16 Shell 16 SPD 6 bf 43 - 51 -3.947101363595 -0.615045093334 -0.892075478121 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 O17 Shell 17 SP 6 bf 52 - 55 -5.961774298480 -0.610643838054 1.006568272386 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 H18 Shell 18 S 6 bf 56 - 56 -1.489210326112 -4.360393572986 -0.047709937151 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 H19 Shell 19 S 6 bf 57 - 57 -1.615931277881 2.990151650098 2.628707295129 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 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 341.1115405730 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) = -0.789674735760E-01 A.U. after 22 cycles NFock= 21 Conv=0.37D-08 -V/T= 0.9977 ********************************************************************** 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 -- -1.16087 -1.11123 -1.07095 -1.00382 -0.98288 Alpha occ. eigenvalues -- -0.91672 -0.86997 -0.80694 -0.78788 -0.71639 Alpha occ. eigenvalues -- -0.65331 -0.62089 -0.60925 -0.58623 -0.56343 Alpha occ. eigenvalues -- -0.54420 -0.53564 -0.52810 -0.51843 -0.49442 Alpha occ. eigenvalues -- -0.47515 -0.46839 -0.45461 -0.44919 -0.40691 Alpha occ. eigenvalues -- -0.39927 -0.36562 -0.35811 -0.32697 Alpha virt. eigenvalues -- -0.00411 -0.00123 0.01082 0.03002 0.04473 Alpha virt. eigenvalues -- 0.08391 0.11185 0.12390 0.13385 0.15745 Alpha virt. eigenvalues -- 0.16472 0.16929 0.17409 0.17639 0.18300 Alpha virt. eigenvalues -- 0.19067 0.19573 0.19956 0.20471 0.20766 Alpha virt. eigenvalues -- 0.20971 0.21364 0.21555 0.21827 0.22190 Alpha virt. eigenvalues -- 0.22956 0.23358 0.26545 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16087 -1.11123 -1.07095 -1.00382 -0.98288 1 1 C 1S 0.02867 0.30715 -0.21916 -0.15082 0.36073 2 1PX -0.01694 -0.09900 0.04652 -0.06036 -0.04421 3 1PY 0.00708 0.06948 -0.03933 -0.11452 -0.02400 4 1PZ 0.00252 0.01725 -0.00888 0.00011 0.00376 5 2 C 1S 0.05792 0.32399 -0.18337 0.18961 0.29189 6 1PX -0.02541 0.00038 -0.03865 -0.16877 0.10638 7 1PY 0.02348 0.12513 -0.04895 -0.00484 0.00597 8 1PZ 0.00423 0.00912 -0.00023 0.02299 -0.01404 9 3 C 1S 0.15775 0.36645 -0.05444 0.40553 -0.04572 10 1PX -0.04855 0.09690 -0.08960 -0.10172 0.07753 11 1PY 0.02173 0.06032 0.05209 -0.11193 -0.16532 12 1PZ 0.00246 -0.00841 0.00757 0.01268 -0.02780 13 4 C 1S 0.13595 0.38619 0.06635 -0.01101 -0.39834 14 1PX -0.04641 0.06567 -0.14787 -0.11082 0.00933 15 1PY -0.02666 -0.06331 0.06625 -0.16883 -0.10179 16 1PZ -0.00319 -0.01557 0.00166 0.01120 -0.01946 17 5 C 1S 0.04595 0.33308 -0.10956 -0.30122 -0.25303 18 1PX -0.02291 -0.03494 -0.06225 -0.06702 0.15234 19 1PY -0.01828 -0.11940 0.06321 0.03177 -0.03078 20 1PZ 0.00042 -0.00352 0.00722 0.01165 -0.02337 21 6 C 1S 0.02673 0.30658 -0.20218 -0.33274 0.12085 22 1PX -0.01667 -0.11477 0.04455 0.05003 0.05327 23 1PY -0.00479 -0.04477 0.04221 -0.01901 -0.15156 24 1PZ 0.00143 0.01041 -0.00312 -0.00637 -0.01720 25 7 H 1S 0.09753 0.02874 -0.01038 0.17646 -0.02091 26 8 H 1S 0.00600 0.08682 -0.07191 -0.05841 0.15385 27 9 H 1S 0.01990 0.09414 -0.05951 0.10101 0.12458 28 10 C 1S 0.23174 0.08730 -0.01265 0.44162 -0.02816 29 1PX -0.05002 0.09977 0.01383 0.11238 -0.00176 30 1PY 0.07267 0.02396 0.02883 0.01411 -0.02587 31 1PZ -0.02491 -0.00378 -0.00267 -0.01307 -0.01614 32 11 C 1S 0.16121 0.18086 0.35711 -0.09950 -0.26648 33 1PX -0.04591 0.04958 -0.10900 0.02830 -0.18797 34 1PY -0.07160 -0.04994 -0.06437 -0.03237 0.00292 35 1PZ -0.03867 -0.02522 -0.10952 0.04055 -0.06870 36 12 H 1S 0.01366 0.09945 -0.02180 -0.12631 -0.12373 37 13 H 1S 0.00535 0.08621 -0.06549 -0.13323 0.04966 38 14 H 1S 0.04344 0.06840 0.13039 -0.06317 -0.12686 39 15 O 1S 0.32453 0.07883 0.59739 -0.20533 0.41906 40 1PX 0.00065 0.07334 0.13729 -0.01264 -0.07847 41 1PY -0.12109 0.02225 -0.00689 -0.02906 -0.08748 42 1PZ 0.09631 0.03296 0.14179 -0.03830 -0.01325 43 16 S 1S 0.57419 -0.15218 -0.08870 0.02196 0.06608 44 1PX -0.05029 0.11301 0.18534 0.14068 0.07090 45 1PY 0.06765 0.00432 0.12760 -0.09945 0.12183 46 1PZ 0.23602 -0.07923 -0.09974 -0.00752 -0.05493 47 1D 0 -0.00329 -0.00609 -0.01770 -0.00610 -0.01525 48 1D+1 -0.04790 0.02843 0.03679 0.02841 0.00835 49 1D-1 -0.00682 0.00246 0.00408 -0.00692 -0.00324 50 1D+2 0.02393 -0.01112 -0.02678 -0.00092 -0.02378 51 1D-2 0.00721 -0.00007 0.01553 -0.01633 0.01556 52 17 O 1S 0.47031 -0.24369 -0.33641 -0.18738 -0.13274 53 1PX 0.21699 -0.08133 -0.08793 -0.02077 -0.01663 54 1PY 0.00828 0.00127 0.02134 -0.02010 0.02148 55 1PZ -0.16743 0.07875 0.09327 0.04613 0.01478 56 18 H 1S 0.07878 0.03211 -0.02016 0.19545 0.00340 57 19 H 1S 0.07079 0.06260 0.13005 -0.02919 -0.11220 6 7 8 9 10 O O O O O Eigenvalues -- -0.91672 -0.86997 -0.80694 -0.78788 -0.71639 1 1 C 1S 0.17621 0.28065 0.23736 -0.01801 -0.21939 2 1PX -0.10664 0.14599 0.04351 -0.16236 -0.08432 3 1PY -0.16719 0.07071 -0.06243 -0.24054 0.11823 4 1PZ 0.00209 -0.01244 -0.01116 0.00230 0.01724 5 2 C 1S 0.32394 -0.12563 -0.09514 0.30223 0.15647 6 1PX 0.07444 0.14337 0.21458 0.09913 -0.21975 7 1PY -0.00010 -0.05844 0.04714 -0.17906 0.00711 8 1PZ -0.00810 -0.01988 -0.02997 -0.02764 0.02207 9 3 C 1S 0.03832 -0.19615 -0.10114 -0.27442 0.12803 10 1PX 0.16210 -0.19719 -0.00116 0.07519 0.12851 11 1PY -0.00833 -0.07642 0.25815 -0.21609 -0.11411 12 1PZ -0.01742 0.03031 -0.00445 -0.03355 -0.04526 13 4 C 1S 0.05687 -0.17324 0.25401 -0.09614 -0.17870 14 1PX -0.13356 -0.18486 -0.06744 0.15527 -0.13883 15 1PY 0.02178 0.13610 -0.00427 0.31348 -0.07413 16 1PZ 0.01763 0.03720 0.02029 -0.00006 0.03969 17 5 C 1S -0.28713 -0.14622 -0.15168 0.30076 -0.08854 18 1PX -0.13733 0.12484 -0.20326 -0.07317 0.25783 19 1PY 0.02339 0.02736 -0.04603 0.17441 -0.01051 20 1PZ 0.01748 -0.01232 0.02545 0.01939 -0.02263 21 6 C 1S -0.28185 0.24765 -0.14427 -0.21362 0.20139 22 1PX 0.03772 0.12620 0.02544 -0.12843 0.07081 23 1PY -0.14863 -0.12476 -0.20565 0.14123 0.16131 24 1PZ -0.01417 -0.02335 -0.01597 0.02439 0.00505 25 7 H 1S -0.11924 0.16330 -0.08586 0.03906 -0.18502 26 8 H 1S 0.08690 0.16967 0.14869 0.00032 -0.18705 27 9 H 1S 0.14147 -0.02940 -0.08488 0.23693 0.07998 28 10 C 1S -0.28689 0.31341 -0.14191 0.07424 -0.24156 29 1PX 0.05862 -0.08881 -0.15036 -0.15319 0.05046 30 1PY -0.01336 -0.04484 0.14042 -0.10906 0.12991 31 1PZ 0.02111 0.02298 -0.06130 -0.02982 -0.10989 32 11 C 1S 0.31014 0.33352 -0.01368 0.07108 0.21292 33 1PX -0.00167 -0.02222 0.18086 0.04588 -0.06418 34 1PY 0.03834 0.07012 -0.11163 0.11514 0.06735 35 1PZ 0.00343 0.05447 0.10468 0.03116 0.19319 36 12 H 1S -0.12463 -0.03934 -0.10989 0.23391 -0.02776 37 13 H 1S -0.13984 0.15026 -0.09814 -0.13274 0.17180 38 14 H 1S 0.15103 0.17132 -0.06177 0.10105 0.10222 39 15 O 1S -0.08160 -0.24113 -0.18896 -0.03680 -0.21680 40 1PX 0.12541 0.14576 -0.12059 -0.04667 -0.07253 41 1PY 0.17236 0.12123 -0.27943 -0.04123 -0.12826 42 1PZ 0.09041 0.11295 -0.06027 -0.01222 0.11198 43 16 S 1S -0.20961 0.00609 0.35397 0.19661 0.25791 44 1PX -0.19597 0.07571 0.12617 0.06222 -0.00136 45 1PY -0.01344 -0.17744 0.06879 -0.03584 0.08624 46 1PZ 0.04261 0.06651 -0.04831 -0.01103 -0.03124 47 1D 0 0.02014 0.00807 -0.01549 -0.00494 -0.00504 48 1D+1 -0.03281 0.02208 0.01750 0.01242 -0.00229 49 1D-1 0.01452 -0.00136 -0.00656 -0.00708 0.01450 50 1D+2 0.02420 0.01440 -0.01960 -0.01303 -0.00422 51 1D-2 0.00108 -0.02693 0.01251 -0.00623 0.01054 52 17 O 1S 0.31400 -0.07846 -0.33284 -0.20395 -0.23225 53 1PX -0.00824 0.01859 0.07695 0.05500 0.09277 54 1PY 0.00221 -0.04313 0.02053 -0.01362 0.04745 55 1PZ -0.02549 0.02751 -0.05367 -0.03225 -0.10530 56 18 H 1S -0.12424 0.16176 -0.12571 0.10691 -0.16367 57 19 H 1S 0.13578 0.17836 0.01073 0.03736 0.21822 11 12 13 14 15 O O O O O Eigenvalues -- -0.65331 -0.62089 -0.60925 -0.58623 -0.56343 1 1 C 1S 0.04404 -0.03978 0.01506 0.16524 -0.07933 2 1PX 0.23840 0.04681 -0.18824 0.20346 0.15926 3 1PY -0.16279 -0.14779 -0.20874 -0.15616 -0.11144 4 1PZ -0.03336 -0.05012 0.02935 -0.03805 0.04267 5 2 C 1S 0.02826 0.07782 0.02566 -0.15223 0.04503 6 1PX -0.04215 0.01862 0.28546 -0.02524 -0.05357 7 1PY -0.25412 -0.16416 -0.03727 0.20077 -0.19310 8 1PZ 0.00336 -0.07815 0.00105 0.01515 0.10898 9 3 C 1S 0.06736 0.02046 -0.04956 0.24100 -0.01334 10 1PX -0.20601 -0.05637 -0.10290 -0.10602 0.13880 11 1PY -0.07944 0.11161 0.19988 -0.03969 0.12949 12 1PZ 0.05963 -0.12960 0.11409 0.00717 0.19700 13 4 C 1S 0.06891 0.06137 -0.07134 -0.17152 0.13836 14 1PX -0.17977 -0.16789 -0.08831 0.12005 0.10991 15 1PY 0.12332 -0.05369 -0.20585 -0.14738 -0.10406 16 1PZ 0.07931 -0.15567 0.08215 -0.02485 0.11229 17 5 C 1S 0.03861 0.00081 0.09852 0.15318 -0.04300 18 1PX 0.01290 0.08837 0.26059 0.02106 -0.09952 19 1PY 0.25873 0.11425 0.00212 0.28920 -0.06235 20 1PZ 0.03423 -0.07910 0.00781 0.01136 0.08540 21 6 C 1S 0.03634 0.03915 -0.04979 -0.17747 0.03630 22 1PX 0.26422 0.14658 -0.19926 -0.03396 0.24546 23 1PY 0.10009 0.17581 0.21396 -0.02999 0.10424 24 1PZ -0.01657 -0.04324 0.05879 -0.00121 0.03551 25 7 H 1S -0.02117 -0.17191 0.13960 -0.08796 0.25763 26 8 H 1S 0.20962 0.06829 -0.01232 0.26473 0.09025 27 9 H 1S 0.17736 0.14556 0.01119 -0.21894 0.15874 28 10 C 1S -0.01423 -0.08409 0.02453 -0.02323 -0.03690 29 1PX 0.26364 -0.07615 -0.06515 0.20302 -0.10576 30 1PY 0.06073 0.14593 0.19764 0.21146 -0.04814 31 1PZ 0.03770 -0.21754 0.20062 -0.05937 0.40212 32 11 C 1S -0.00253 -0.08370 -0.02728 -0.03064 -0.05782 33 1PX 0.21316 0.03246 -0.23655 -0.20205 -0.06678 34 1PY -0.12237 -0.17764 -0.24974 0.23522 0.01933 35 1PZ 0.13558 -0.39128 0.16030 -0.00692 0.00481 36 12 H 1S 0.18513 0.07768 0.06602 0.28364 -0.07262 37 13 H 1S 0.19975 0.15701 -0.09292 -0.12123 0.20445 38 14 H 1S -0.06523 -0.08515 -0.22561 0.12466 -0.02780 39 15 O 1S 0.02249 -0.06281 -0.10193 -0.01713 0.07753 40 1PX -0.17492 0.41802 0.04599 -0.05447 -0.09924 41 1PY -0.25473 0.10444 -0.08583 0.20242 0.24871 42 1PZ -0.13203 0.03364 0.27600 0.08745 0.04223 43 16 S 1S -0.12205 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0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.50887 42 1PZ 0.00000 1.58852 43 16 S 1S 0.00000 0.00000 1.83790 44 1PX 0.00000 0.00000 0.00000 0.77567 45 1PY 0.00000 0.00000 0.00000 0.00000 0.76286 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.04809 47 1D 0 0.00000 0.08582 48 1D+1 0.00000 0.00000 0.07043 49 1D-1 0.00000 0.00000 0.00000 0.03389 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.06050 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.10454 52 17 O 1S 0.00000 1.88504 53 1PX 0.00000 0.00000 1.49615 54 1PY 0.00000 0.00000 0.00000 1.70035 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62222 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.81139 57 19 H 1S 0.00000 0.86148 Gross orbital populations: 1 1 1 C 1S 1.10524 2 1PX 1.02447 3 1PY 1.00298 4 1PZ 0.97848 5 2 C 1S 1.10881 6 1PX 0.98436 7 1PY 1.07205 8 1PZ 1.04239 9 3 C 1S 1.07994 10 1PX 0.91866 11 1PY 0.94561 12 1PZ 0.96000 13 4 C 1S 1.10260 14 1PX 0.97784 15 1PY 0.98104 16 1PZ 1.03886 17 5 C 1S 1.10612 18 1PX 0.96975 19 1PY 1.06338 20 1PZ 0.98590 21 6 C 1S 1.10529 22 1PX 1.05160 23 1PY 0.99166 24 1PZ 1.01816 25 7 H 1S 0.79079 26 8 H 1S 0.85413 27 9 H 1S 0.84642 28 10 C 1S 1.13565 29 1PX 1.09594 30 1PY 1.17186 31 1PZ 1.20848 32 11 C 1S 1.09791 33 1PX 0.88630 34 1PY 1.04864 35 1PZ 0.98807 36 12 H 1S 0.85110 37 13 H 1S 0.84915 38 14 H 1S 0.84541 39 15 O 1S 1.86905 40 1PX 1.59216 41 1PY 1.50887 42 1PZ 1.58852 43 16 S 1S 1.83790 44 1PX 0.77567 45 1PY 0.76286 46 1PZ 1.04809 47 1D 0 0.08582 48 1D+1 0.07043 49 1D-1 0.03389 50 1D+2 0.06050 51 1D-2 0.10454 52 17 O 1S 1.88504 53 1PX 1.49615 54 1PY 1.70035 55 1PZ 1.62222 56 18 H 1S 0.81139 57 19 H 1S 0.86148 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111176 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207610 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904211 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100342 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125154 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166713 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.790786 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854129 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846425 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611926 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020923 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851101 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849148 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845409 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558602 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.779707 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703763 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.811392 19 H 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 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.861483 Mulliken charges: 1 1 C -0.111176 2 C -0.207610 3 C 0.095789 4 C -0.100342 5 C -0.125154 6 C -0.166713 7 H 0.209214 8 H 0.145871 9 H 0.153575 10 C -0.611926 11 C -0.020923 12 H 0.148899 13 H 0.150852 14 H 0.154591 15 O -0.558602 16 S 1.220293 17 O -0.703763 18 H 0.188608 19 H 0.138517 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034695 2 C -0.054035 3 C 0.095789 4 C -0.100342 5 C 0.023746 6 C -0.015861 10 C -0.214104 11 C 0.272185 15 O -0.558602 16 S 1.220293 17 O -0.703763 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9638 Y= -0.9289 Z= -0.8425 Tot= 4.1574 N-N= 3.411115405730D+02 E-N=-6.104407056681D+02 KE=-3.436876706533D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160870 -0.937702 2 O -1.111225 -1.081684 3 O -1.070954 -0.934068 4 O -1.003823 -0.991841 5 O -0.982876 -0.937139 6 O -0.916720 -0.877295 7 O -0.869967 -0.845212 8 O -0.806935 -0.725335 9 O -0.787879 -0.763408 10 O -0.716389 -0.688402 11 O -0.653305 -0.584949 12 O -0.620888 -0.557201 13 O -0.609253 -0.553466 14 O -0.586229 -0.580408 15 O -0.563429 -0.507118 16 O -0.544203 -0.499163 17 O -0.535638 -0.486822 18 O -0.528096 -0.496229 19 O -0.518435 -0.443067 20 O -0.494419 -0.437721 21 O -0.475152 -0.434422 22 O -0.468392 -0.425953 23 O -0.454611 -0.354525 24 O -0.449194 -0.417846 25 O -0.406913 -0.288718 26 O -0.399272 -0.284484 27 O -0.365622 -0.389304 28 O -0.358114 -0.384357 29 O -0.326969 -0.276545 30 V -0.004113 -0.254802 31 V -0.001233 -0.276165 32 V 0.010819 -0.144226 33 V 0.030021 -0.154654 34 V 0.044726 -0.118558 35 V 0.083915 -0.235338 36 V 0.111850 -0.148692 37 V 0.123900 -0.198394 38 V 0.133853 -0.196933 39 V 0.157450 -0.230017 40 V 0.164721 -0.216505 41 V 0.169286 -0.171500 42 V 0.174085 -0.205571 43 V 0.176390 -0.223977 44 V 0.182995 -0.226086 45 V 0.190668 -0.240610 46 V 0.195733 -0.245634 47 V 0.199560 -0.257112 48 V 0.204713 -0.250297 49 V 0.207659 -0.124612 50 V 0.209708 -0.209111 51 V 0.213636 -0.152099 52 V 0.215550 -0.228984 53 V 0.218270 -0.228648 54 V 0.221898 -0.191945 55 V 0.229558 -0.122930 56 V 0.233578 -0.106249 57 V 0.265452 -0.030352 Total kinetic energy from orbitals=-3.436876706533D+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 -0.000001378 -0.000015291 -0.000005657 2 6 0.000014264 -0.000024498 0.000004126 3 6 -0.000014814 -0.000003662 -0.000003253 4 6 0.000003388 0.000019670 -0.000002551 5 6 0.000039307 0.000000793 -0.000000697 6 6 0.000001068 0.000013057 0.000017357 7 1 0.000015393 -0.000035505 0.000022647 8 1 0.000000866 0.000000996 0.000001249 9 1 0.000002446 0.000004416 -0.000005656 10 6 0.000049486 0.000038789 -0.000018541 11 6 -0.000010256 0.000025476 -0.000003646 12 1 -0.000002398 0.000005484 -0.000000153 13 1 0.000004260 -0.000000777 -0.000009620 14 1 -0.000012895 -0.000001707 -0.000009290 15 8 -0.000001662 -0.000039513 0.000038843 16 16 0.000010803 0.000070983 -0.000090774 17 8 -0.000067333 -0.000014504 0.000035283 18 1 -0.000026790 -0.000042862 0.000032472 19 1 -0.000003755 -0.000001345 -0.000002138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090774 RMS 0.000025609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073177 RMS 0.000016196 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00757 0.01292 0.01451 0.01658 0.02071 Eigenvalues --- 0.02087 0.02104 0.02116 0.02117 0.02122 Eigenvalues --- 0.02130 0.04188 0.06390 0.06632 0.06840 Eigenvalues --- 0.07371 0.10191 0.11238 0.11493 0.11783 Eigenvalues --- 0.14902 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.19202 0.21999 0.22226 0.22753 0.23284 Eigenvalues --- 0.23891 0.24636 0.31331 0.32293 0.32732 Eigenvalues --- 0.32913 0.32963 0.33041 0.34871 0.34898 Eigenvalues --- 0.34995 0.35000 0.36784 0.38956 0.40373 Eigenvalues --- 0.41500 0.44328 0.45288 0.45848 0.46188 Eigenvalues --- 0.89563 RFO step: Lambda=-2.03780986D-07 EMin= 7.56986617D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037607 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63722 0.00000 0.00000 0.00001 0.00001 2.63723 R2 2.64465 0.00002 0.00000 0.00004 0.00004 2.64469 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R4 2.65592 0.00003 0.00000 0.00005 0.00005 2.65598 R5 2.05675 0.00000 0.00000 -0.00001 -0.00001 2.05673 R6 2.66166 0.00003 0.00000 0.00008 0.00008 2.66174 R7 2.80372 0.00002 0.00000 0.00003 0.00003 2.80375 R8 2.64718 0.00004 0.00000 0.00008 0.00008 2.64727 R9 2.83881 0.00003 0.00000 0.00013 0.00013 2.83894 R10 2.63823 0.00000 0.00000 0.00001 0.00001 2.63825 R11 2.05885 0.00001 0.00000 0.00001 0.00001 2.05886 R12 2.05683 0.00000 0.00000 0.00001 0.00001 2.05684 R13 2.10311 0.00002 0.00000 0.00007 0.00007 2.10318 R14 3.47952 0.00007 0.00000 0.00027 0.00027 3.47979 R15 2.08979 0.00003 0.00000 0.00009 0.00009 2.08988 R16 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 R17 2.70759 -0.00001 0.00000 0.00000 0.00000 2.70759 R18 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 R19 3.17330 -0.00002 0.00000 -0.00006 -0.00006 3.17324 R20 2.76835 0.00007 0.00000 0.00008 0.00008 2.76843 A1 2.09811 0.00001 0.00000 0.00002 0.00002 2.09812 A2 2.09224 0.00000 0.00000 0.00000 0.00000 2.09224 A3 2.09284 0.00000 0.00000 -0.00002 -0.00002 2.09282 A4 2.09971 0.00000 0.00000 -0.00002 -0.00002 2.09969 A5 2.08982 0.00000 0.00000 -0.00001 -0.00001 2.08981 A6 2.09362 0.00000 0.00000 0.00003 0.00003 2.09365 A7 2.08216 0.00000 0.00000 0.00002 0.00002 2.08218 A8 2.09613 -0.00001 0.00000 0.00003 0.00003 2.09617 A9 2.10447 0.00001 0.00000 -0.00006 -0.00006 2.10441 A10 2.09512 -0.00001 0.00000 -0.00003 -0.00003 2.09509 A11 2.08096 -0.00002 0.00000 -0.00008 -0.00008 2.08088 A12 2.10643 0.00003 0.00000 0.00012 0.00012 2.10655 A13 2.09850 0.00000 0.00000 0.00000 0.00000 2.09849 A14 2.09335 0.00000 0.00000 -0.00002 -0.00002 2.09333 A15 2.09134 0.00000 0.00000 0.00002 0.00002 2.09136 A16 2.09260 0.00000 0.00000 0.00002 0.00002 2.09262 A17 2.09535 -0.00001 0.00000 -0.00003 -0.00003 2.09532 A18 2.09522 0.00000 0.00000 0.00001 0.00001 2.09524 A19 1.91795 0.00000 0.00000 -0.00010 -0.00010 1.91786 A20 1.98209 -0.00001 0.00000 -0.00008 -0.00008 1.98201 A21 1.96112 0.00002 0.00000 0.00027 0.00027 1.96139 A22 1.89458 0.00002 0.00000 0.00025 0.00025 1.89483 A23 1.82914 -0.00003 0.00000 -0.00040 -0.00040 1.82873 A24 1.87150 0.00000 0.00000 0.00003 0.00003 1.87153 A25 1.97777 0.00001 0.00000 0.00010 0.00010 1.97787 A26 1.90094 0.00000 0.00000 0.00004 0.00004 1.90098 A27 1.96480 0.00000 0.00000 0.00000 0.00000 1.96480 A28 1.79488 -0.00001 0.00000 -0.00013 -0.00013 1.79475 A29 1.90211 0.00000 0.00000 0.00003 0.00003 1.90214 A30 1.91540 -0.00001 0.00000 -0.00005 -0.00005 1.91535 A31 2.08314 0.00004 0.00000 0.00027 0.00027 2.08341 A32 1.77680 -0.00002 0.00000 -0.00013 -0.00013 1.77668 A33 1.80178 0.00002 0.00000 0.00012 0.00012 1.80189 A34 1.91148 0.00001 0.00000 0.00022 0.00022 1.91169 D1 -0.00436 0.00000 0.00000 0.00009 0.00009 -0.00427 D2 -3.13711 0.00000 0.00000 -0.00006 -0.00006 -3.13717 D3 3.13576 0.00000 0.00000 0.00008 0.00008 3.13584 D4 0.00301 0.00000 0.00000 -0.00007 -0.00007 0.00294 D5 -0.01083 0.00000 0.00000 -0.00007 -0.00007 -0.01090 D6 3.13646 0.00000 0.00000 0.00016 0.00016 3.13662 D7 3.13224 0.00000 0.00000 -0.00006 -0.00006 3.13217 D8 -0.00366 0.00000 0.00000 0.00017 0.00017 -0.00348 D9 0.01694 0.00000 0.00000 -0.00005 -0.00005 0.01689 D10 -3.09363 0.00000 0.00000 0.00009 0.00009 -3.09354 D11 -3.13352 0.00000 0.00000 0.00011 0.00011 -3.13341 D12 0.03910 0.00000 0.00000 0.00024 0.00024 0.03934 D13 -0.01448 0.00000 0.00000 -0.00002 -0.00002 -0.01449 D14 3.08808 0.00000 0.00000 0.00019 0.00019 3.08828 D15 3.09594 0.00000 0.00000 -0.00015 -0.00015 3.09579 D16 -0.08469 0.00000 0.00000 0.00006 0.00006 -0.08463 D17 1.68855 -0.00002 0.00000 0.00010 0.00010 1.68866 D18 -2.46885 0.00000 0.00000 0.00031 0.00031 -2.46854 D19 -0.34078 0.00001 0.00000 0.00050 0.00050 -0.34028 D20 -1.42161 -0.00002 0.00000 0.00024 0.00024 -1.42137 D21 0.70417 0.00000 0.00000 0.00044 0.00044 0.70461 D22 2.83224 0.00001 0.00000 0.00063 0.00063 2.83287 D23 -0.00055 0.00000 0.00000 0.00004 0.00004 -0.00051 D24 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D25 -3.10253 0.00000 0.00000 -0.00017 -0.00017 -3.10270 D26 0.03689 0.00000 0.00000 -0.00021 -0.00021 0.03668 D27 -2.82514 0.00001 0.00000 0.00000 0.00000 -2.82514 D28 -0.83900 0.00001 0.00000 -0.00008 -0.00008 -0.83908 D29 1.28946 0.00000 0.00000 -0.00012 -0.00012 1.28935 D30 0.27716 0.00001 0.00000 0.00021 0.00021 0.27737 D31 2.26330 0.00001 0.00000 0.00013 0.00013 2.26343 D32 -1.89142 0.00000 0.00000 0.00009 0.00009 -1.89133 D33 0.01326 0.00000 0.00000 0.00001 0.00001 0.01327 D34 -3.13403 0.00000 0.00000 -0.00023 -0.00023 -3.13426 D35 -3.12616 0.00000 0.00000 0.00005 0.00005 -3.12611 D36 0.00974 0.00000 0.00000 -0.00019 -0.00019 0.00955 D37 -0.40994 -0.00001 0.00000 -0.00080 -0.00080 -0.41074 D38 -2.39204 -0.00001 0.00000 -0.00102 -0.00102 -2.39307 D39 1.72880 0.00000 0.00000 -0.00079 -0.00079 1.72801 D40 -0.25331 -0.00001 0.00000 -0.00102 -0.00102 -0.25432 D41 -2.58708 -0.00002 0.00000 -0.00112 -0.00112 -2.58819 D42 1.71401 -0.00003 0.00000 -0.00135 -0.00135 1.71266 D43 1.10603 0.00001 0.00000 -0.00036 -0.00036 1.10567 D44 -3.07436 0.00001 0.00000 -0.00029 -0.00029 -3.07465 D45 -1.05211 0.00001 0.00000 -0.00035 -0.00035 -1.05246 D46 -0.47102 0.00000 0.00000 0.00075 0.00075 -0.47026 D47 1.42785 0.00001 0.00000 0.00090 0.00090 1.42875 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002105 0.001800 NO RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-1.018812D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998774 -0.930170 -0.161114 2 6 0 1.725793 -1.489410 -0.041277 3 6 0 0.605465 -0.665426 0.161944 4 6 0 0.778831 0.731075 0.222723 5 6 0 2.059631 1.284797 0.098678 6 6 0 3.168681 0.456895 -0.084847 7 1 0 -0.968957 -1.345491 1.435519 8 1 0 3.862892 -1.575682 -0.313109 9 1 0 1.603088 -2.569378 -0.097636 10 6 0 -0.737239 -1.268090 0.349709 11 6 0 -0.427448 1.614207 0.370643 12 1 0 2.191532 2.365361 0.143384 13 1 0 4.163268 0.889946 -0.174021 14 1 0 -0.235032 2.670280 0.093104 15 8 0 -1.418485 1.210326 -0.582050 16 16 0 -2.088652 -0.325446 -0.472453 17 8 0 -3.155516 -0.323790 0.531539 18 1 0 -0.788281 -2.307544 -0.024437 19 1 0 -0.854979 1.582231 1.391321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395561 0.000000 3 C 2.429482 1.405483 0.000000 4 C 2.799145 2.428372 1.408533 0.000000 5 C 2.419826 2.797723 2.433510 1.400873 0.000000 6 C 1.399512 2.423206 2.809018 2.425110 1.396099 7 H 4.297048 3.076251 2.136185 2.972838 4.228227 8 H 1.089260 2.156044 3.415417 3.888403 3.406414 9 H 2.153828 1.088377 2.165102 3.416873 3.886082 10 C 3.785885 2.503673 1.483682 2.512221 3.795093 11 C 4.300653 3.799811 2.511412 1.502301 2.523497 12 H 3.406594 3.887192 3.420763 2.161691 1.089502 13 H 2.160794 3.408846 3.897437 3.411313 2.157674 14 H 4.846171 4.600643 3.440656 2.192085 2.680499 15 O 4.926570 4.179413 2.858032 2.388627 3.544888 16 S 5.132692 4.011323 2.788604 3.134001 4.486348 17 O 6.222761 5.051135 3.794508 4.084996 5.474731 18 H 4.032075 2.643898 2.161901 3.427847 4.585921 19 H 4.855268 4.260012 2.948936 2.181610 3.202241 6 7 8 9 10 6 C 0.000000 7 H 4.762369 0.000000 8 H 2.159955 5.143681 0.000000 9 H 3.407283 3.234792 2.478018 0.000000 10 C 4.291925 1.112954 4.657804 2.714884 0.000000 11 C 3.805126 3.191708 5.389798 4.673836 2.898973 12 H 2.156189 5.042690 4.305072 4.975540 4.671427 13 H 1.088434 5.824734 2.487748 4.304332 5.380183 14 H 4.063988 4.297341 5.914912 5.555996 3.978545 15 O 4.675143 3.287074 5.977216 4.863201 2.734011 16 S 5.329338 2.436096 6.083531 4.336434 1.841425 17 O 6.401942 2.577225 7.179046 5.299324 2.602466 18 H 4.827351 1.757743 4.717241 2.406774 1.105918 19 H 4.431173 2.930272 5.927546 5.049252 3.036963 11 12 13 14 15 11 C 0.000000 12 H 2.734032 0.000000 13 H 4.679304 2.483010 0.000000 14 H 1.108758 2.446163 4.752472 0.000000 15 O 1.432794 3.859091 5.605809 1.996964 0.000000 16 S 2.689361 5.093099 6.375950 3.567932 1.679205 17 O 3.350235 5.997759 7.452219 4.205462 2.571161 18 H 3.958082 5.544681 5.896113 5.009854 3.617111 19 H 1.107063 3.384061 5.302109 1.803761 2.085676 16 17 18 19 16 S 0.000000 17 O 1.464992 0.000000 18 H 2.412550 3.138182 0.000000 19 H 2.938508 3.108795 4.139947 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 2.998748 -0.930306 -0.160995 2 6 0 1.725738 -1.489479 -0.041158 3 6 0 0.605453 -0.665436 0.162063 4 6 0 0.778891 0.731056 0.222841 5 6 0 2.059721 1.284710 0.098797 6 6 0 3.168727 0.456751 -0.084729 7 1 0 -0.969005 -1.345419 1.435638 8 1 0 3.862832 -1.575863 -0.312991 9 1 0 1.602976 -2.569441 -0.097517 10 6 0 -0.737283 -1.268030 0.349828 11 6 0 -0.427341 1.614250 0.370762 12 1 0 2.191678 2.365267 0.143502 13 1 0 4.163337 0.889749 -0.173902 14 1 0 -0.234870 2.670314 0.093223 15 8 0 -1.418400 1.210421 -0.581931 16 16 0 -2.088646 -0.325315 -0.472334 17 8 0 -3.155510 -0.323604 0.531658 18 1 0 -0.788379 -2.307481 -0.024318 19 1 0 -0.854874 1.582296 1.391440 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254544 0.6885418 0.5673090 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 341.1027207306 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Diels-Alder\Products\Exo\MIN(GS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000045 0.000041 0.000016 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) = -0.789676130786E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9977 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 -0.000007986 -0.000000759 0.000002345 2 6 -0.000002102 0.000005060 -0.000006748 3 6 -0.000015347 0.000005336 -0.000004051 4 6 0.000000268 0.000011661 0.000010616 5 6 -0.000001917 -0.000016099 -0.000001052 6 6 -0.000014369 0.000006063 -0.000000838 7 1 0.000001951 -0.000012473 -0.000000953 8 1 0.000000506 0.000001299 0.000002189 9 1 -0.000000946 0.000003815 -0.000000641 10 6 0.000022840 0.000030870 -0.000004572 11 6 0.000014957 -0.000007384 -0.000015533 12 1 -0.000003538 -0.000001519 0.000000768 13 1 0.000000486 -0.000001282 -0.000000088 14 1 0.000002531 -0.000004069 -0.000004556 15 8 -0.000005862 -0.000034704 0.000032237 16 16 0.000025563 0.000033346 -0.000029118 17 8 -0.000010512 -0.000011912 0.000003847 18 1 -0.000010593 -0.000004015 0.000019326 19 1 0.000004071 -0.000003232 -0.000003177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034704 RMS 0.000012662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032412 RMS 0.000007781 Search for a local minimum. Step number 2 out of a maximum of 111 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 1 2 DE= -1.40D-07 DEPred=-1.02D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 3.20D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00412 0.01275 0.01465 0.01658 0.02070 Eigenvalues --- 0.02079 0.02088 0.02108 0.02117 0.02124 Eigenvalues --- 0.02166 0.04203 0.05923 0.06483 0.06777 Eigenvalues --- 0.07368 0.10221 0.11116 0.11504 0.11907 Eigenvalues --- 0.15095 0.15974 0.16000 0.16000 0.16017 Eigenvalues --- 0.19055 0.21999 0.22228 0.22747 0.22897 Eigenvalues --- 0.24366 0.24572 0.31930 0.32365 0.32729 Eigenvalues --- 0.32904 0.32986 0.34713 0.34897 0.34947 Eigenvalues --- 0.34987 0.35098 0.36903 0.38961 0.41218 Eigenvalues --- 0.41831 0.44321 0.45775 0.46008 0.51782 Eigenvalues --- 0.90405 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.95894328D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.58515 -0.58515 Iteration 1 RMS(Cart)= 0.00067657 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63723 -0.00001 0.00000 -0.00003 -0.00003 2.63720 R2 2.64469 0.00000 0.00002 -0.00001 0.00001 2.64471 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R4 2.65598 -0.00001 0.00003 -0.00005 -0.00002 2.65596 R5 2.05673 0.00000 -0.00001 -0.00002 -0.00002 2.05671 R6 2.66174 -0.00002 0.00005 -0.00007 -0.00003 2.66171 R7 2.80375 -0.00002 0.00002 -0.00013 -0.00011 2.80364 R8 2.64727 -0.00002 0.00005 -0.00008 -0.00003 2.64724 R9 2.83894 -0.00003 0.00008 -0.00013 -0.00006 2.83888 R10 2.63825 -0.00002 0.00001 -0.00005 -0.00004 2.63820 R11 2.05886 0.00000 0.00001 -0.00001 0.00000 2.05886 R12 2.05684 0.00000 0.00001 0.00000 0.00001 2.05685 R13 2.10318 0.00000 0.00004 0.00000 0.00003 2.10321 R14 3.47979 0.00000 0.00016 -0.00008 0.00008 3.47987 R15 2.08988 0.00000 0.00005 -0.00001 0.00004 2.08992 R16 2.09525 0.00000 0.00000 -0.00001 -0.00001 2.09523 R17 2.70759 -0.00001 0.00000 -0.00002 -0.00003 2.70756 R18 2.09205 0.00000 0.00000 -0.00002 -0.00002 2.09202 R19 3.17324 -0.00003 -0.00004 -0.00011 -0.00015 3.17309 R20 2.76843 0.00001 0.00005 0.00002 0.00006 2.76850 A1 2.09812 0.00000 0.00001 0.00000 0.00001 2.09813 A2 2.09224 0.00000 0.00000 0.00001 0.00001 2.09225 A3 2.09282 0.00000 -0.00001 -0.00001 -0.00002 2.09280 A4 2.09969 0.00000 -0.00001 -0.00003 -0.00004 2.09965 A5 2.08981 0.00000 0.00000 0.00003 0.00002 2.08983 A6 2.09365 0.00000 0.00002 0.00000 0.00002 2.09367 A7 2.08218 0.00000 0.00001 0.00002 0.00004 2.08222 A8 2.09617 -0.00001 0.00002 0.00005 0.00006 2.09623 A9 2.10441 0.00001 -0.00003 -0.00007 -0.00010 2.10431 A10 2.09509 0.00000 -0.00002 0.00002 0.00000 2.09509 A11 2.08088 -0.00001 -0.00005 -0.00007 -0.00012 2.08076 A12 2.10655 0.00000 0.00007 0.00005 0.00012 2.10668 A13 2.09849 0.00000 0.00000 -0.00001 -0.00002 2.09848 A14 2.09333 0.00000 -0.00001 -0.00003 -0.00004 2.09330 A15 2.09136 0.00000 0.00001 0.00004 0.00005 2.09141 A16 2.09262 0.00000 0.00001 0.00000 0.00001 2.09263 A17 2.09532 0.00000 -0.00002 -0.00002 -0.00003 2.09528 A18 2.09524 0.00000 0.00001 0.00001 0.00002 2.09526 A19 1.91786 0.00001 -0.00006 0.00007 0.00002 1.91787 A20 1.98201 -0.00001 -0.00005 -0.00015 -0.00020 1.98181 A21 1.96139 0.00001 0.00016 0.00016 0.00032 1.96171 A22 1.89483 0.00001 0.00015 0.00016 0.00031 1.89514 A23 1.82873 -0.00001 -0.00024 -0.00023 -0.00047 1.82826 A24 1.87153 0.00000 0.00002 -0.00001 0.00001 1.87154 A25 1.97787 0.00000 0.00006 -0.00003 0.00004 1.97791 A26 1.90098 0.00000 0.00002 0.00002 0.00004 1.90102 A27 1.96480 0.00000 0.00000 -0.00006 -0.00007 1.96474 A28 1.79475 0.00000 -0.00008 -0.00002 -0.00010 1.79465 A29 1.90214 0.00000 0.00002 0.00007 0.00008 1.90222 A30 1.91535 0.00000 -0.00003 0.00003 0.00000 1.91535 A31 2.08341 0.00002 0.00016 0.00026 0.00042 2.08383 A32 1.77668 -0.00001 -0.00007 -0.00011 -0.00019 1.77649 A33 1.80189 -0.00001 0.00007 -0.00006 0.00001 1.80190 A34 1.91169 0.00001 0.00013 0.00016 0.00029 1.91198 D1 -0.00427 0.00000 0.00005 -0.00011 -0.00005 -0.00432 D2 -3.13717 0.00000 -0.00004 -0.00005 -0.00009 -3.13726 D3 3.13584 0.00000 0.00005 -0.00011 -0.00006 3.13578 D4 0.00294 0.00000 -0.00004 -0.00005 -0.00010 0.00284 D5 -0.01090 0.00000 -0.00004 0.00010 0.00005 -0.01085 D6 3.13662 0.00000 0.00010 0.00002 0.00011 3.13674 D7 3.13217 0.00000 -0.00004 0.00010 0.00006 3.13224 D8 -0.00348 0.00000 0.00010 0.00002 0.00012 -0.00336 D9 0.01689 0.00000 -0.00003 0.00005 0.00002 0.01691 D10 -3.09354 0.00000 0.00005 0.00008 0.00013 -3.09342 D11 -3.13341 0.00000 0.00006 -0.00001 0.00005 -3.13336 D12 0.03934 0.00000 0.00014 0.00002 0.00016 0.03950 D13 -0.01449 0.00000 -0.00001 0.00003 0.00002 -0.01448 D14 3.08828 0.00000 0.00011 0.00000 0.00012 3.08839 D15 3.09579 0.00000 -0.00009 0.00000 -0.00009 3.09570 D16 -0.08463 0.00000 0.00004 -0.00002 0.00001 -0.08462 D17 1.68866 0.00000 0.00006 0.00056 0.00062 1.68928 D18 -2.46854 0.00001 0.00018 0.00071 0.00089 -2.46765 D19 -0.34028 0.00001 0.00029 0.00070 0.00099 -0.33929 D20 -1.42137 0.00000 0.00014 0.00059 0.00072 -1.42065 D21 0.70461 0.00001 0.00026 0.00074 0.00100 0.70561 D22 2.83287 0.00000 0.00037 0.00073 0.00110 2.83398 D23 -0.00051 0.00000 0.00002 -0.00004 -0.00002 -0.00053 D24 3.13887 0.00000 0.00000 0.00000 0.00000 3.13886 D25 -3.10270 0.00000 -0.00010 -0.00001 -0.00011 -3.10281 D26 0.03668 0.00000 -0.00012 0.00002 -0.00010 0.03657 D27 -2.82514 0.00000 0.00000 -0.00006 -0.00006 -2.82520 D28 -0.83908 0.00001 -0.00005 -0.00009 -0.00014 -0.83922 D29 1.28935 0.00000 -0.00007 -0.00008 -0.00015 1.28920 D30 0.27737 0.00000 0.00012 -0.00008 0.00004 0.27741 D31 2.26343 0.00000 0.00008 -0.00011 -0.00004 2.26339 D32 -1.89133 0.00000 0.00005 -0.00010 -0.00005 -1.89138 D33 0.01327 0.00000 0.00001 -0.00002 -0.00002 0.01325 D34 -3.13426 0.00000 -0.00013 0.00005 -0.00008 -3.13434 D35 -3.12611 0.00000 0.00003 -0.00006 -0.00003 -3.12614 D36 0.00955 0.00000 -0.00011 0.00002 -0.00009 0.00946 D37 -0.41074 -0.00001 -0.00047 -0.00113 -0.00159 -0.41233 D38 -2.39307 -0.00001 -0.00060 -0.00124 -0.00184 -2.39491 D39 1.72801 0.00000 -0.00046 -0.00102 -0.00148 1.72653 D40 -0.25432 0.00000 -0.00059 -0.00114 -0.00173 -0.25605 D41 -2.58819 -0.00001 -0.00065 -0.00122 -0.00187 -2.59006 D42 1.71266 -0.00001 -0.00079 -0.00133 -0.00212 1.71054 D43 1.10567 0.00000 -0.00021 -0.00051 -0.00072 1.10495 D44 -3.07465 0.00000 -0.00017 -0.00055 -0.00072 -3.07537 D45 -1.05246 0.00000 -0.00020 -0.00047 -0.00067 -1.05313 D46 -0.47026 0.00001 0.00044 0.00105 0.00149 -0.46877 D47 1.42875 0.00000 0.00053 0.00099 0.00152 1.43027 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003940 0.001800 NO RMS Displacement 0.000677 0.001200 YES Predicted change in Energy=-7.823175D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998718 -0.930200 -0.161330 2 6 0 1.725736 -1.489375 -0.041371 3 6 0 0.605514 -0.665303 0.162021 4 6 0 0.778960 0.731173 0.222822 5 6 0 2.059759 1.284824 0.098612 6 6 0 3.168708 0.456863 -0.085082 7 1 0 -0.968982 -1.344461 1.435944 8 1 0 3.862800 -1.575740 -0.313401 9 1 0 1.602940 -2.569318 -0.097796 10 6 0 -0.737180 -1.267746 0.350084 11 6 0 -0.427322 1.614192 0.371079 12 1 0 2.191683 2.365383 0.143337 13 1 0 4.163315 0.889835 -0.174464 14 1 0 -0.235072 2.670310 0.093621 15 8 0 -1.418515 1.210458 -0.581495 16 16 0 -2.088225 -0.325523 -0.473260 17 8 0 -3.156338 -0.325045 0.529454 18 1 0 -0.788496 -2.307599 -0.022976 19 1 0 -0.854641 1.581965 1.391825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395547 0.000000 3 C 2.429435 1.405475 0.000000 4 C 2.799117 2.428377 1.408519 0.000000 5 C 2.419823 2.797740 2.433483 1.400857 0.000000 6 C 1.399520 2.423206 2.808964 2.425066 1.396077 7 H 4.297155 3.076518 2.136159 2.972411 4.227868 8 H 1.089259 2.156038 3.415382 3.888373 3.406396 9 H 2.153820 1.088365 2.165095 3.416867 3.886086 10 C 3.785818 2.503660 1.483622 2.512082 3.794960 11 C 4.300598 3.799724 2.511285 1.502272 2.523548 12 H 3.406611 3.887208 3.420722 2.161654 1.089502 13 H 2.160784 3.408834 3.897386 3.411285 2.157669 14 H 4.846243 4.600649 3.440578 2.192078 2.680643 15 O 4.926551 4.179372 2.857969 2.388627 3.544921 16 S 5.132244 4.010907 2.788416 3.133989 4.486203 17 O 6.223191 5.051351 3.795038 4.086097 5.475853 18 H 4.032289 2.644085 2.162088 3.428042 4.586157 19 H 4.855064 4.259757 2.948675 2.181529 3.202252 6 7 8 9 10 6 C 0.000000 7 H 4.762223 0.000000 8 H 2.159947 5.143910 0.000000 9 H 3.407281 3.235338 2.478033 0.000000 10 C 4.291808 1.112973 4.657777 2.714931 0.000000 11 C 3.805119 3.190762 5.389743 4.673710 2.898624 12 H 2.156201 5.042181 4.305078 4.975544 4.671254 13 H 1.088437 5.824600 2.487705 4.304316 5.380070 14 H 4.064111 4.296376 5.914994 5.555954 3.978212 15 O 4.675141 3.286298 5.977212 4.863112 2.733780 16 S 5.328992 2.436391 6.083033 4.335930 1.841467 17 O 6.402753 2.577879 7.179341 5.299144 2.602533 18 H 4.827584 1.757457 4.717469 2.406878 1.105939 19 H 4.431078 2.928992 5.927322 5.048943 3.036425 11 12 13 14 15 11 C 0.000000 12 H 2.734108 0.000000 13 H 4.679344 2.483057 0.000000 14 H 1.108751 2.446343 4.752659 0.000000 15 O 1.432781 3.859114 5.605827 1.996869 0.000000 16 S 2.689609 5.093013 6.375588 3.567989 1.679126 17 O 3.351604 5.999068 7.453103 4.206649 2.571382 18 H 3.958052 5.544898 5.896351 5.009935 3.617402 19 H 1.107051 3.384163 5.302092 1.803800 2.085657 16 17 18 19 16 S 0.000000 17 O 1.465026 0.000000 18 H 2.412608 3.137256 0.000000 19 H 2.939181 3.110977 4.139414 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 2.998508 -0.930690 -0.161429 2 6 0 1.725449 -1.489607 -0.041078 3 6 0 0.605422 -0.665287 0.162385 4 6 0 0.779137 0.731169 0.222858 5 6 0 2.060009 1.284560 0.098255 6 6 0 3.168768 0.456358 -0.085506 7 1 0 -0.968922 -1.343893 1.436790 8 1 0 3.862438 -1.576419 -0.313553 9 1 0 1.602444 -2.569539 -0.097252 10 6 0 -0.737342 -1.267446 0.350864 11 6 0 -0.426952 1.614440 0.371192 12 1 0 2.192141 2.365105 0.142727 13 1 0 4.163434 0.889130 -0.175194 14 1 0 -0.234569 2.670464 0.093473 15 8 0 -1.418425 1.210689 -0.581083 16 16 0 -2.088392 -0.325147 -0.472383 17 8 0 -3.156288 -0.324265 0.530562 18 1 0 -0.788928 -2.307367 -0.021968 19 1 0 -0.854056 1.582503 1.392038 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255335 0.6885227 0.5672860 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 341.1007597440 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Diels-Alder\Products\Exo\MIN(GS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 -0.000030 0.000038 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) = -0.789677140192E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9977 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 0.000003948 0.000002735 0.000000036 2 6 0.000000283 0.000003807 -0.000010746 3 6 -0.000003175 -0.000014586 -0.000004391 4 6 0.000000527 0.000004973 0.000014262 5 6 -0.000007619 0.000005155 -0.000001062 6 6 0.000004201 -0.000002568 -0.000007810 7 1 -0.000011102 0.000011861 -0.000011937 8 1 0.000001271 -0.000000259 0.000000370 9 1 -0.000001770 -0.000002309 0.000001372 10 6 -0.000024454 -0.000010989 0.000011282 11 6 0.000001956 -0.000006345 -0.000012006 12 1 0.000000938 -0.000000421 -0.000000232 13 1 -0.000000109 -0.000000240 0.000003730 14 1 0.000006199 0.000002952 -0.000000030 15 8 -0.000017872 -0.000005991 0.000010888 16 16 0.000011745 0.000003683 0.000029820 17 8 0.000028897 -0.000003457 -0.000026041 18 1 0.000007498 0.000011891 0.000002869 19 1 -0.000001359 0.000000108 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029820 RMS 0.000009874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038892 RMS 0.000006410 Search for a local minimum. Step number 3 out of a maximum of 111 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 1 2 3 DE= -1.01D-07 DEPred=-7.82D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 5.58D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00228 0.01299 0.01474 0.01661 0.02059 Eigenvalues --- 0.02077 0.02090 0.02108 0.02120 0.02124 Eigenvalues --- 0.02173 0.04186 0.06451 0.06555 0.06998 Eigenvalues --- 0.07378 0.10233 0.11451 0.11735 0.11947 Eigenvalues --- 0.15086 0.15989 0.16000 0.16008 0.16023 Eigenvalues --- 0.19209 0.21999 0.22247 0.22774 0.23588 Eigenvalues --- 0.24520 0.26159 0.31912 0.32514 0.32746 Eigenvalues --- 0.32905 0.33616 0.34722 0.34901 0.34954 Eigenvalues --- 0.35005 0.35063 0.36889 0.38968 0.41214 Eigenvalues --- 0.41838 0.44371 0.45777 0.46188 0.51772 Eigenvalues --- 0.94423 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-8.77116183D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.39185 -0.36762 -0.02424 Iteration 1 RMS(Cart)= 0.00058702 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63720 0.00001 -0.00001 0.00002 0.00001 2.63721 R2 2.64471 0.00000 0.00001 0.00001 0.00002 2.64473 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R4 2.65596 0.00000 0.00000 0.00003 0.00002 2.65599 R5 2.05671 0.00000 -0.00001 0.00001 0.00000 2.05671 R6 2.66171 0.00001 -0.00001 0.00004 0.00003 2.66175 R7 2.80364 0.00000 -0.00004 0.00002 -0.00003 2.80361 R8 2.64724 0.00000 -0.00001 0.00003 0.00002 2.64726 R9 2.83888 0.00000 -0.00002 0.00004 0.00003 2.83891 R10 2.63820 0.00000 -0.00002 0.00003 0.00001 2.63821 R11 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.10321 -0.00001 0.00002 -0.00002 -0.00001 2.10321 R14 3.47987 -0.00003 0.00004 -0.00007 -0.00004 3.47983 R15 2.08992 -0.00001 0.00002 -0.00002 0.00000 2.08992 R16 2.09523 0.00000 -0.00001 0.00002 0.00001 2.09524 R17 2.70756 0.00000 -0.00001 0.00000 -0.00001 2.70756 R18 2.09202 0.00000 -0.00001 0.00000 -0.00001 2.09202 R19 3.17309 -0.00001 -0.00006 -0.00004 -0.00010 3.17299 R20 2.76850 -0.00004 0.00003 -0.00003 -0.00001 2.76849 A1 2.09813 0.00000 0.00000 0.00001 0.00001 2.09814 A2 2.09225 0.00000 0.00001 0.00000 0.00001 2.09226 A3 2.09280 0.00000 -0.00001 -0.00001 -0.00002 2.09278 A4 2.09965 0.00000 -0.00002 0.00000 -0.00002 2.09963 A5 2.08983 0.00000 0.00001 0.00001 0.00002 2.08985 A6 2.09367 0.00000 0.00001 -0.00001 0.00000 2.09367 A7 2.08222 0.00000 0.00001 0.00000 0.00001 2.08223 A8 2.09623 0.00001 0.00003 0.00008 0.00011 2.09634 A9 2.10431 0.00000 -0.00004 -0.00008 -0.00012 2.10419 A10 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A11 2.08076 0.00000 -0.00005 -0.00003 -0.00007 2.08068 A12 2.10668 0.00000 0.00005 0.00002 0.00008 2.10675 A13 2.09848 0.00000 -0.00001 0.00000 -0.00001 2.09847 A14 2.09330 0.00000 -0.00002 0.00001 -0.00001 2.09329 A15 2.09141 0.00000 0.00002 0.00000 0.00002 2.09143 A16 2.09263 0.00000 0.00001 0.00001 0.00001 2.09264 A17 2.09528 0.00000 -0.00001 -0.00001 -0.00002 2.09526 A18 2.09526 0.00000 0.00001 0.00000 0.00001 2.09526 A19 1.91787 0.00001 0.00000 0.00010 0.00011 1.91798 A20 1.98181 -0.00001 -0.00008 -0.00013 -0.00021 1.98161 A21 1.96171 -0.00001 0.00013 0.00001 0.00014 1.96185 A22 1.89514 -0.00001 0.00013 -0.00005 0.00007 1.89521 A23 1.82826 0.00000 -0.00019 0.00002 -0.00018 1.82809 A24 1.87154 0.00001 0.00000 0.00006 0.00007 1.87161 A25 1.97791 0.00000 0.00002 -0.00001 0.00001 1.97792 A26 1.90102 0.00000 0.00002 0.00003 0.00005 1.90106 A27 1.96474 0.00000 -0.00003 0.00000 -0.00002 1.96471 A28 1.79465 0.00000 -0.00004 0.00000 -0.00004 1.79461 A29 1.90222 0.00000 0.00003 0.00000 0.00004 1.90226 A30 1.91535 0.00000 0.00000 -0.00003 -0.00003 1.91532 A31 2.08383 0.00000 0.00017 0.00008 0.00025 2.08409 A32 1.77649 0.00001 -0.00008 0.00004 -0.00003 1.77646 A33 1.80190 -0.00001 0.00001 -0.00003 -0.00002 1.80188 A34 1.91198 0.00000 0.00012 0.00005 0.00017 1.91216 D1 -0.00432 0.00000 -0.00002 -0.00003 -0.00005 -0.00437 D2 -3.13726 0.00000 -0.00004 -0.00001 -0.00005 -3.13731 D3 3.13578 0.00000 -0.00002 -0.00004 -0.00006 3.13571 D4 0.00284 0.00000 -0.00004 -0.00003 -0.00007 0.00277 D5 -0.01085 0.00000 0.00002 0.00000 0.00002 -0.01083 D6 3.13674 0.00000 0.00005 -0.00004 0.00001 3.13675 D7 3.13224 0.00000 0.00002 0.00001 0.00003 3.13227 D8 -0.00336 0.00000 0.00005 -0.00002 0.00003 -0.00333 D9 0.01691 0.00000 0.00001 0.00004 0.00005 0.01696 D10 -3.09342 0.00000 0.00005 -0.00007 -0.00002 -3.09344 D11 -3.13336 0.00000 0.00002 0.00003 0.00005 -3.13331 D12 0.03950 0.00000 0.00007 -0.00009 -0.00002 0.03949 D13 -0.01448 0.00000 0.00001 -0.00003 -0.00002 -0.01450 D14 3.08839 0.00000 0.00005 -0.00014 -0.00009 3.08831 D15 3.09570 0.00000 -0.00004 0.00009 0.00005 3.09575 D16 -0.08462 0.00000 0.00001 -0.00002 -0.00001 -0.08463 D17 1.68928 0.00001 0.00024 0.00063 0.00088 1.69016 D18 -2.46765 0.00000 0.00036 0.00055 0.00091 -2.46675 D19 -0.33929 0.00000 0.00040 0.00054 0.00095 -0.33834 D20 -1.42065 0.00001 0.00029 0.00052 0.00081 -1.41984 D21 0.70561 0.00000 0.00040 0.00043 0.00083 0.70644 D22 2.83398 0.00000 0.00045 0.00042 0.00087 2.83485 D23 -0.00053 0.00000 -0.00001 0.00000 0.00000 -0.00053 D24 3.13886 0.00000 0.00000 -0.00002 -0.00002 3.13884 D25 -3.10281 0.00000 -0.00005 0.00011 0.00006 -3.10275 D26 0.03657 0.00000 -0.00004 0.00009 0.00005 0.03662 D27 -2.82520 0.00000 -0.00002 -0.00009 -0.00011 -2.82531 D28 -0.83922 0.00000 -0.00006 -0.00008 -0.00013 -0.83935 D29 1.28920 0.00000 -0.00006 -0.00009 -0.00015 1.28905 D30 0.27741 0.00000 0.00002 -0.00020 -0.00018 0.27723 D31 2.26339 0.00000 -0.00001 -0.00018 -0.00020 2.26319 D32 -1.89138 0.00000 -0.00002 -0.00020 -0.00022 -1.89160 D33 0.01325 0.00000 -0.00001 0.00002 0.00001 0.01326 D34 -3.13434 0.00000 -0.00004 0.00005 0.00001 -3.13433 D35 -3.12614 0.00000 -0.00001 0.00004 0.00002 -3.12612 D36 0.00946 0.00000 -0.00004 0.00007 0.00003 0.00949 D37 -0.41233 -0.00001 -0.00064 -0.00070 -0.00134 -0.41367 D38 -2.39491 -0.00001 -0.00075 -0.00076 -0.00151 -2.39642 D39 1.72653 0.00000 -0.00060 -0.00070 -0.00129 1.72524 D40 -0.25605 0.00000 -0.00070 -0.00076 -0.00146 -0.25751 D41 -2.59006 0.00000 -0.00076 -0.00067 -0.00143 -2.59150 D42 1.71054 0.00000 -0.00086 -0.00074 -0.00160 1.70894 D43 1.10495 -0.00001 -0.00029 -0.00035 -0.00064 1.10430 D44 -3.07537 -0.00001 -0.00029 -0.00035 -0.00064 -3.07600 D45 -1.05313 0.00000 -0.00027 -0.00035 -0.00063 -1.05376 D46 -0.46877 0.00001 0.00060 0.00067 0.00127 -0.46750 D47 1.43027 0.00000 0.00062 0.00068 0.00130 1.43157 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003447 0.001800 NO RMS Displacement 0.000587 0.001200 YES Predicted change in Energy=-3.218331D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998703 -0.930227 -0.161593 2 6 0 1.725723 -1.489383 -0.041439 3 6 0 0.605566 -0.665269 0.162220 4 6 0 0.779060 0.731218 0.223029 5 6 0 2.059859 1.284842 0.098590 6 6 0 3.168746 0.456841 -0.085333 7 1 0 -0.969277 -1.343479 1.436323 8 1 0 3.862755 -1.575774 -0.313811 9 1 0 1.602872 -2.569315 -0.097917 10 6 0 -0.737173 -1.267514 0.350478 11 6 0 -0.427257 1.614184 0.371461 12 1 0 2.191813 2.365401 0.143302 13 1 0 4.163359 0.889769 -0.174882 14 1 0 -0.235066 2.670348 0.094118 15 8 0 -1.418517 1.210590 -0.581096 16 16 0 -2.087757 -0.325614 -0.473949 17 8 0 -3.156928 -0.326034 0.527630 18 1 0 -0.788596 -2.307665 -0.021731 19 1 0 -0.854519 1.581774 1.392222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395554 0.000000 3 C 2.429436 1.405487 0.000000 4 C 2.799133 2.428412 1.408536 0.000000 5 C 2.419845 2.797781 2.433505 1.400868 0.000000 6 C 1.399531 2.423227 2.808969 2.425071 1.396082 7 H 4.297555 3.077027 2.136220 2.972058 4.227678 8 H 1.089260 2.156051 3.415392 3.888391 3.406410 9 H 2.153836 1.088364 2.165106 3.416898 3.886126 10 C 3.785862 2.503734 1.483607 2.511999 3.794912 11 C 4.300625 3.799729 2.511257 1.502286 2.523623 12 H 3.406640 3.887252 3.420745 2.161662 1.089504 13 H 2.160784 3.408848 3.897393 3.411298 2.157680 14 H 4.846317 4.600699 3.440587 2.192098 2.680733 15 O 4.926552 4.179394 2.858020 2.388673 3.544938 16 S 5.131783 4.010493 2.788201 3.133897 4.485988 17 O 6.223493 5.051485 3.795388 4.086877 5.476665 18 H 4.032435 2.644197 2.162173 3.428157 4.586314 19 H 4.855081 4.259700 2.948552 2.181523 3.202383 6 7 8 9 10 6 C 0.000000 7 H 4.762334 0.000000 8 H 2.159948 5.144460 0.000000 9 H 3.407307 3.236127 2.478065 0.000000 10 C 4.291799 1.112969 4.657858 2.715061 0.000000 11 C 3.805173 3.189903 5.389771 4.673693 2.898391 12 H 2.156217 5.041843 4.305097 4.975586 4.671183 13 H 1.088440 5.824717 2.487683 4.304333 5.380064 14 H 4.064204 4.295507 5.915074 5.555985 3.978014 15 O 4.675137 3.285584 5.977216 4.863120 2.733690 16 S 5.328610 2.436428 6.082527 4.335474 1.841449 17 O 6.403341 2.578126 7.179542 5.298992 2.602495 18 H 4.827742 1.757334 4.717631 2.406945 1.105938 19 H 4.431175 2.927835 5.927338 5.048845 3.036025 11 12 13 14 15 11 C 0.000000 12 H 2.734211 0.000000 13 H 4.679426 2.483087 0.000000 14 H 1.108756 2.446458 4.752785 0.000000 15 O 1.432777 3.859122 5.605826 1.996838 0.000000 16 S 2.689757 5.092865 6.375190 3.568046 1.679073 17 O 3.352601 6.000046 7.453744 4.207554 2.571489 18 H 3.958038 5.545054 5.896516 5.010033 3.617708 19 H 1.107048 3.384378 5.302244 1.803826 2.085631 16 17 18 19 16 S 0.000000 17 O 1.465021 0.000000 18 H 2.412643 3.136504 0.000000 19 H 2.939660 3.112609 4.139004 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 2.998330 -0.930962 -0.161731 2 6 0 1.725234 -1.489721 -0.040971 3 6 0 0.605376 -0.665225 0.162791 4 6 0 0.779283 0.731233 0.223085 5 6 0 2.060196 1.284456 0.098040 6 6 0 3.168789 0.456083 -0.085981 7 1 0 -0.969234 -1.342575 1.437638 8 1 0 3.862151 -1.576802 -0.314025 9 1 0 1.602060 -2.569637 -0.097056 10 6 0 -0.737470 -1.267031 0.351692 11 6 0 -0.426737 1.614586 0.371630 12 1 0 2.192469 2.364992 0.142355 13 1 0 4.163494 0.888702 -0.176002 14 1 0 -0.234341 2.670606 0.093878 15 8 0 -1.418427 1.210960 -0.580465 16 16 0 -2.088063 -0.325020 -0.472594 17 8 0 -3.156901 -0.324812 0.529341 18 1 0 -0.789309 -2.307289 -0.020160 19 1 0 -0.853668 1.582631 1.392544 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255118 0.6885208 0.5672754 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 341.0985395154 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Diels-Alder\Products\Exo\MIN(GS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000011 0.000027 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) = -0.789677583381E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9977 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 -0.000002386 0.000008728 0.000002179 2 6 -0.000006399 0.000017440 -0.000006472 3 6 0.000012877 -0.000012605 -0.000006564 4 6 0.000002614 -0.000001215 0.000007535 5 6 -0.000018526 -0.000001664 -0.000001115 6 6 -0.000001569 -0.000008107 -0.000005784 7 1 -0.000008737 0.000017850 -0.000011060 8 1 -0.000000645 -0.000000309 -0.000001098 9 1 -0.000001599 -0.000001347 0.000002447 10 6 -0.000019024 -0.000021606 0.000018134 11 6 0.000008343 -0.000013011 -0.000006692 12 1 0.000001384 -0.000002823 0.000000128 13 1 -0.000002094 0.000000266 0.000003821 14 1 0.000006978 0.000000640 0.000002582 15 8 -0.000009492 0.000012975 0.000002934 16 16 -0.000009117 -0.000013798 0.000032516 17 8 0.000034857 0.000003229 -0.000028305 18 1 0.000013574 0.000014336 -0.000004228 19 1 -0.000001039 0.000001020 -0.000000957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034857 RMS 0.000011429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044791 RMS 0.000007174 Search for a local minimum. Step number 4 out of a maximum of 111 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 1 2 3 4 DE= -4.43D-08 DEPred=-3.22D-08 R= 1.38D+00 Trust test= 1.38D+00 RLast= 4.70D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00140 0.01306 0.01459 0.01656 0.02074 Eigenvalues --- 0.02084 0.02095 0.02109 0.02123 0.02128 Eigenvalues --- 0.02162 0.04171 0.06487 0.06613 0.07358 Eigenvalues --- 0.07652 0.10255 0.11440 0.11883 0.12016 Eigenvalues --- 0.15069 0.15999 0.16001 0.16011 0.16039 Eigenvalues --- 0.19350 0.22000 0.22236 0.22788 0.23883 Eigenvalues --- 0.24666 0.25621 0.31884 0.32463 0.32742 Eigenvalues --- 0.32906 0.33357 0.34782 0.34900 0.34975 Eigenvalues --- 0.35018 0.35464 0.36609 0.39006 0.41209 Eigenvalues --- 0.41868 0.44397 0.45783 0.46170 0.54897 Eigenvalues --- 0.94860 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.26638694D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.89431 -0.86363 -0.36399 0.33331 Iteration 1 RMS(Cart)= 0.00061914 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63721 0.00000 0.00001 -0.00002 -0.00001 2.63721 R2 2.64473 -0.00001 0.00001 -0.00002 -0.00001 2.64472 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R4 2.65599 -0.00002 0.00000 -0.00004 -0.00004 2.65595 R5 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R6 2.66175 -0.00001 0.00000 -0.00001 -0.00001 2.66174 R7 2.80361 0.00000 -0.00004 0.00001 -0.00003 2.80358 R8 2.64726 -0.00002 -0.00001 -0.00002 -0.00003 2.64722 R9 2.83891 -0.00001 -0.00002 0.00000 -0.00002 2.83889 R10 2.63821 0.00000 0.00000 -0.00001 0.00000 2.63821 R11 2.05886 0.00000 0.00000 0.00000 -0.00001 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.10321 -0.00001 -0.00003 0.00000 -0.00003 2.10318 R14 3.47983 -0.00002 -0.00012 0.00009 -0.00002 3.47981 R15 2.08992 -0.00001 -0.00003 0.00000 -0.00003 2.08989 R16 2.09524 0.00000 0.00001 0.00000 0.00001 2.09525 R17 2.70756 0.00000 -0.00001 0.00000 -0.00001 2.70755 R18 2.09202 0.00000 -0.00001 0.00000 -0.00001 2.09201 R19 3.17299 0.00000 -0.00007 0.00003 -0.00004 3.17295 R20 2.76849 -0.00004 -0.00003 -0.00003 -0.00006 2.76843 A1 2.09814 0.00000 0.00000 0.00000 0.00001 2.09814 A2 2.09226 0.00000 0.00001 -0.00001 0.00000 2.09226 A3 2.09278 0.00000 -0.00001 0.00001 0.00000 2.09278 A4 2.09963 0.00000 -0.00001 0.00000 -0.00002 2.09962 A5 2.08985 0.00000 0.00002 0.00000 0.00002 2.08988 A6 2.09367 0.00000 -0.00001 0.00000 -0.00001 2.09366 A7 2.08223 0.00000 0.00001 0.00001 0.00001 2.08224 A8 2.09634 0.00001 0.00009 0.00006 0.00014 2.09648 A9 2.10419 -0.00001 -0.00009 -0.00006 -0.00015 2.10404 A10 2.09509 0.00000 0.00001 0.00000 0.00001 2.09510 A11 2.08068 0.00001 -0.00004 -0.00001 -0.00005 2.08064 A12 2.10675 -0.00001 0.00003 0.00001 0.00004 2.10679 A13 2.09847 0.00000 -0.00001 -0.00001 -0.00002 2.09845 A14 2.09329 0.00000 0.00000 0.00002 0.00002 2.09331 A15 2.09143 0.00000 0.00001 -0.00001 0.00000 2.09143 A16 2.09264 0.00000 0.00001 0.00000 0.00001 2.09265 A17 2.09526 0.00000 -0.00001 0.00001 0.00000 2.09526 A18 2.09526 0.00000 0.00000 -0.00001 -0.00001 2.09526 A19 1.91798 0.00001 0.00013 0.00000 0.00013 1.91811 A20 1.98161 0.00000 -0.00017 -0.00009 -0.00025 1.98135 A21 1.96185 -0.00001 0.00005 -0.00004 0.00001 1.96186 A22 1.89521 -0.00001 -0.00001 -0.00002 -0.00003 1.89518 A23 1.82809 0.00001 -0.00004 0.00007 0.00003 1.82812 A24 1.87161 0.00001 0.00005 0.00009 0.00013 1.87174 A25 1.97792 0.00000 -0.00003 -0.00001 -0.00004 1.97787 A26 1.90106 0.00000 0.00003 0.00000 0.00003 1.90109 A27 1.96471 0.00000 -0.00002 0.00003 0.00001 1.96472 A28 1.79461 0.00000 0.00001 0.00000 0.00001 1.79462 A29 1.90226 0.00000 0.00003 -0.00001 0.00002 1.90228 A30 1.91532 0.00000 -0.00001 -0.00002 -0.00003 1.91529 A31 2.08409 -0.00001 0.00015 0.00000 0.00015 2.08424 A32 1.77646 0.00001 0.00001 0.00000 0.00000 1.77646 A33 1.80188 -0.00001 -0.00006 0.00002 -0.00003 1.80185 A34 1.91216 0.00000 0.00009 -0.00004 0.00005 1.91221 D1 -0.00437 0.00000 -0.00007 0.00006 -0.00001 -0.00438 D2 -3.13731 0.00000 -0.00003 0.00004 0.00001 -3.13730 D3 3.13571 0.00000 -0.00009 0.00007 -0.00002 3.13570 D4 0.00277 0.00000 -0.00004 0.00004 0.00001 0.00278 D5 -0.01083 0.00000 0.00004 -0.00006 -0.00002 -0.01085 D6 3.13675 0.00000 -0.00004 -0.00001 -0.00005 3.13670 D7 3.13227 0.00000 0.00005 -0.00007 -0.00001 3.13226 D8 -0.00333 0.00000 -0.00003 -0.00002 -0.00005 -0.00338 D9 0.01696 0.00000 0.00006 -0.00002 0.00004 0.01700 D10 -3.09344 0.00000 -0.00004 -0.00002 -0.00007 -3.09350 D11 -3.13331 0.00000 0.00001 0.00000 0.00002 -3.13329 D12 0.03949 0.00000 -0.00009 0.00000 -0.00009 0.03940 D13 -0.01450 0.00000 -0.00002 -0.00002 -0.00004 -0.01454 D14 3.08831 0.00000 -0.00014 0.00001 -0.00013 3.08818 D15 3.09575 0.00000 0.00009 -0.00002 0.00007 3.09582 D16 -0.08463 0.00000 -0.00003 0.00001 -0.00002 -0.08465 D17 1.69016 0.00001 0.00077 0.00036 0.00113 1.69129 D18 -2.46675 0.00000 0.00074 0.00027 0.00101 -2.46574 D19 -0.33834 0.00000 0.00071 0.00029 0.00100 -0.33734 D20 -1.41984 0.00001 0.00066 0.00036 0.00102 -1.41882 D21 0.70644 0.00000 0.00063 0.00027 0.00090 0.70734 D22 2.83485 0.00000 0.00060 0.00029 0.00089 2.83574 D23 -0.00053 0.00000 -0.00002 0.00002 0.00001 -0.00052 D24 3.13884 0.00000 -0.00002 0.00003 0.00001 3.13885 D25 -3.10275 0.00000 0.00011 -0.00001 0.00010 -3.10265 D26 0.03662 0.00000 0.00011 -0.00001 0.00010 0.03672 D27 -2.82531 -0.00001 -0.00011 -0.00015 -0.00026 -2.82557 D28 -0.83935 0.00000 -0.00010 -0.00015 -0.00025 -0.83960 D29 1.28905 0.00000 -0.00010 -0.00015 -0.00025 1.28879 D30 0.27723 0.00000 -0.00023 -0.00012 -0.00035 0.27688 D31 2.26319 0.00000 -0.00022 -0.00012 -0.00034 2.26285 D32 -1.89160 0.00000 -0.00023 -0.00012 -0.00035 -1.89194 D33 0.01326 0.00000 0.00000 0.00002 0.00002 0.01328 D34 -3.13433 0.00000 0.00009 -0.00003 0.00005 -3.13427 D35 -3.12612 0.00000 0.00001 0.00002 0.00002 -3.12610 D36 0.00949 0.00000 0.00009 -0.00003 0.00005 0.00954 D37 -0.41367 0.00000 -0.00098 -0.00041 -0.00139 -0.41506 D38 -2.39642 0.00000 -0.00107 -0.00037 -0.00144 -2.39786 D39 1.72524 0.00000 -0.00094 -0.00048 -0.00142 1.72381 D40 -0.25751 0.00000 -0.00102 -0.00045 -0.00147 -0.25898 D41 -2.59150 0.00001 -0.00097 -0.00037 -0.00134 -2.59283 D42 1.70894 0.00001 -0.00105 -0.00033 -0.00138 1.70756 D43 1.10430 0.00000 -0.00048 -0.00011 -0.00058 1.10372 D44 -3.07600 -0.00001 -0.00050 -0.00012 -0.00061 -3.07662 D45 -1.05376 -0.00001 -0.00046 -0.00013 -0.00060 -1.05436 D46 -0.46750 0.00000 0.00093 0.00035 0.00128 -0.46622 D47 1.43157 0.00000 0.00090 0.00036 0.00126 1.43283 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003597 0.001800 NO RMS Displacement 0.000619 0.001200 YES Predicted change in Energy=-1.863825D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998659 -0.930233 -0.161907 2 6 0 1.725709 -1.489391 -0.041495 3 6 0 0.605631 -0.665280 0.162466 4 6 0 0.779140 0.731202 0.223270 5 6 0 2.059892 1.284830 0.098571 6 6 0 3.168728 0.456823 -0.085618 7 1 0 -0.969670 -1.342305 1.436741 8 1 0 3.862675 -1.575776 -0.314346 9 1 0 1.602818 -2.569318 -0.097985 10 6 0 -0.737158 -1.267306 0.350934 11 6 0 -0.427188 1.614108 0.371863 12 1 0 2.191866 2.365384 0.143286 13 1 0 4.163329 0.889743 -0.175320 14 1 0 -0.234961 2.670331 0.094750 15 8 0 -1.418444 1.210736 -0.580786 16 16 0 -2.087209 -0.325726 -0.474702 17 8 0 -3.157414 -0.326859 0.525727 18 1 0 -0.788556 -2.307744 -0.020426 19 1 0 -0.854483 1.581473 1.392600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395549 0.000000 3 C 2.429403 1.405466 0.000000 4 C 2.799105 2.428400 1.408532 0.000000 5 C 2.419842 2.797785 2.433493 1.400850 0.000000 6 C 1.399524 2.423221 2.808937 2.425042 1.396080 7 H 4.298036 3.077643 2.136285 2.971579 4.227386 8 H 1.089260 2.156046 3.415361 3.888363 3.406405 9 H 2.153847 1.088364 2.165082 3.416882 3.886131 10 C 3.785888 2.503804 1.483589 2.511870 3.794809 11 C 4.300582 3.799676 2.511209 1.502275 2.523625 12 H 3.406633 3.887253 3.420735 2.161652 1.089501 13 H 2.160776 3.408839 3.897359 3.411267 2.157673 14 H 4.846260 4.600660 3.440563 2.192063 2.680668 15 O 4.926460 4.179380 2.858101 2.388689 3.544833 16 S 5.131210 4.010003 2.787950 3.133723 4.485642 17 O 6.223675 5.051545 3.795654 4.087472 5.477252 18 H 4.032437 2.644177 2.162151 3.428156 4.586329 19 H 4.855086 4.259604 2.948399 2.181518 3.202514 6 7 8 9 10 6 C 0.000000 7 H 4.762434 0.000000 8 H 2.159939 5.145131 0.000000 9 H 3.407310 3.237073 2.478082 0.000000 10 C 4.291753 1.112953 4.657919 2.715189 0.000000 11 C 3.805156 3.188829 5.389728 4.673621 2.898114 12 H 2.156215 5.041358 4.305087 4.975588 4.671052 13 H 1.088438 5.824814 2.487671 4.304336 5.380016 14 H 4.064143 4.294413 5.915016 5.555943 3.977790 15 O 4.675011 3.284788 5.977112 4.863120 2.733669 16 S 5.328099 2.436379 6.081896 4.334965 1.841436 17 O 6.403747 2.578236 7.179635 5.298815 2.602428 18 H 4.827751 1.757331 4.717639 2.406887 1.105922 19 H 4.431275 2.926379 5.927349 5.048687 3.035519 11 12 13 14 15 11 C 0.000000 12 H 2.734247 0.000000 13 H 4.679419 2.483081 0.000000 14 H 1.108760 2.446393 4.752724 0.000000 15 O 1.432773 3.858994 5.605679 1.996847 0.000000 16 S 2.689851 5.092589 6.374654 3.568116 1.679052 17 O 3.353380 6.000768 7.454184 4.208279 2.571494 18 H 3.957955 5.545074 5.896532 5.010086 3.618075 19 H 1.107045 3.384604 5.302386 1.803838 2.085605 16 17 18 19 16 S 0.000000 17 O 1.464991 0.000000 18 H 2.412729 3.135869 0.000000 19 H 2.940040 3.113950 4.138478 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 2.998119 -0.931164 -0.162084 2 6 0 1.725021 -1.489805 -0.040841 3 6 0 0.605335 -0.665196 0.163261 4 6 0 0.779379 0.731250 0.223359 5 6 0 2.060276 1.284357 0.097828 6 6 0 3.168727 0.455864 -0.086494 7 1 0 -0.969631 -1.341078 1.438556 8 1 0 3.861831 -1.577089 -0.314626 9 1 0 1.601712 -2.569713 -0.096791 10 6 0 -0.737586 -1.266650 0.352610 11 6 0 -0.426560 1.614661 0.372106 12 1 0 2.192662 2.364882 0.141999 13 1 0 4.163443 0.888383 -0.176843 14 1 0 -0.234077 2.670689 0.094431 15 8 0 -1.418397 1.211222 -0.579911 16 16 0 -2.087671 -0.324950 -0.472834 17 8 0 -3.157420 -0.325245 0.528083 18 1 0 -0.789531 -2.307236 -0.018261 19 1 0 -0.853403 1.582638 1.393051 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255112 0.6885488 0.5672909 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 341.0996778465 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Diels-Alder\Products\Exo\MIN(GS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000012 0.000021 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) = -0.789677922194E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9977 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 0.000006000 0.000005375 0.000001339 2 6 -0.000008019 0.000004076 -0.000003075 3 6 0.000007978 -0.000009639 -0.000003784 4 6 -0.000001244 0.000003920 0.000003381 5 6 -0.000010894 0.000005316 -0.000000231 6 6 0.000005475 -0.000006532 -0.000003564 7 1 -0.000003340 0.000011685 -0.000005669 8 1 -0.000000043 -0.000001028 -0.000001506 9 1 0.000000089 -0.000002267 0.000001686 10 6 -0.000008266 -0.000020602 0.000013869 11 6 0.000002922 -0.000006699 0.000000373 12 1 0.000001678 -0.000000655 0.000000117 13 1 -0.000000517 0.000000972 0.000001740 14 1 0.000001750 0.000000673 0.000002929 15 8 0.000001490 0.000023958 -0.000003512 16 16 -0.000018241 -0.000024794 0.000015895 17 8 0.000018205 0.000005982 -0.000014736 18 1 0.000005945 0.000008869 -0.000004557 19 1 -0.000000967 0.000001391 -0.000000696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024794 RMS 0.000008428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023367 RMS 0.000004063 Search for a local minimum. Step number 5 out of a maximum of 111 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 1 2 3 4 5 DE= -3.39D-08 DEPred=-1.86D-08 R= 1.82D+00 Trust test= 1.82D+00 RLast= 4.79D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 Eigenvalues --- 0.00121 0.01289 0.01435 0.01652 0.02071 Eigenvalues --- 0.02088 0.02105 0.02114 0.02122 0.02128 Eigenvalues --- 0.02179 0.04152 0.06393 0.06531 0.06809 Eigenvalues --- 0.07368 0.10263 0.11035 0.11511 0.11905 Eigenvalues --- 0.15300 0.15991 0.16000 0.16006 0.16038 Eigenvalues --- 0.19151 0.21999 0.22189 0.22766 0.23505 Eigenvalues --- 0.24542 0.25040 0.31865 0.32273 0.32740 Eigenvalues --- 0.32905 0.33010 0.34789 0.34900 0.34978 Eigenvalues --- 0.34996 0.35319 0.37434 0.39284 0.41301 Eigenvalues --- 0.42109 0.44460 0.45784 0.46063 0.54314 Eigenvalues --- 0.88608 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-3.35577782D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.72706 -0.90870 -0.05308 0.33449 -0.09976 Iteration 1 RMS(Cart)= 0.00030026 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63721 0.00001 0.00000 0.00002 0.00002 2.63723 R2 2.64472 0.00000 -0.00001 0.00001 -0.00001 2.64471 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65595 0.00000 -0.00002 0.00000 -0.00002 2.65593 R5 2.05671 0.00000 0.00001 0.00000 0.00001 2.05672 R6 2.66174 0.00001 0.00000 0.00001 0.00001 2.66175 R7 2.80358 0.00000 0.00001 0.00000 0.00001 2.80359 R8 2.64722 0.00000 -0.00001 0.00000 -0.00001 2.64721 R9 2.83889 0.00000 0.00001 -0.00002 -0.00001 2.83887 R10 2.63821 0.00001 0.00001 0.00002 0.00002 2.63823 R11 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.10318 -0.00001 -0.00002 -0.00001 -0.00003 2.10315 R14 3.47981 0.00000 0.00000 0.00002 0.00002 3.47983 R15 2.08989 -0.00001 -0.00002 -0.00001 -0.00004 2.08985 R16 2.09525 0.00000 0.00001 0.00000 0.00000 2.09526 R17 2.70755 0.00000 0.00000 0.00000 0.00000 2.70755 R18 2.09201 0.00000 0.00000 -0.00001 0.00000 2.09201 R19 3.17295 0.00002 0.00002 0.00005 0.00007 3.17302 R20 2.76843 -0.00002 -0.00005 0.00000 -0.00005 2.76838 A1 2.09814 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09226 0.00000 -0.00001 0.00000 -0.00001 2.09225 A3 2.09278 0.00000 0.00000 0.00000 0.00001 2.09279 A4 2.09962 0.00000 0.00000 -0.00001 -0.00001 2.09961 A5 2.08988 0.00000 0.00001 0.00000 0.00000 2.08988 A6 2.09366 0.00000 -0.00001 0.00001 0.00000 2.09366 A7 2.08224 0.00000 0.00000 0.00000 0.00001 2.08225 A8 2.09648 0.00000 0.00007 0.00002 0.00009 2.09657 A9 2.10404 0.00000 -0.00007 -0.00002 -0.00009 2.10395 A10 2.09510 0.00000 0.00000 0.00000 0.00001 2.09510 A11 2.08064 0.00000 0.00000 -0.00002 -0.00002 2.08062 A12 2.10679 -0.00001 0.00000 0.00001 0.00001 2.10680 A13 2.09845 0.00000 -0.00001 0.00000 -0.00001 2.09844 A14 2.09331 0.00000 0.00002 0.00000 0.00002 2.09333 A15 2.09143 0.00000 -0.00001 0.00000 -0.00001 2.09142 A16 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09526 0.00000 0.00001 0.00000 0.00001 2.09528 A18 2.09526 0.00000 -0.00001 -0.00001 -0.00001 2.09525 A19 1.91811 0.00000 0.00006 0.00000 0.00006 1.91816 A20 1.98135 0.00000 -0.00011 -0.00003 -0.00013 1.98122 A21 1.96186 0.00000 -0.00007 0.00003 -0.00004 1.96182 A22 1.89518 0.00000 -0.00008 0.00001 -0.00007 1.89510 A23 1.82812 0.00001 0.00013 0.00002 0.00015 1.82827 A24 1.87174 0.00000 0.00009 -0.00003 0.00006 1.87180 A25 1.97787 0.00000 -0.00003 0.00001 -0.00002 1.97785 A26 1.90109 0.00000 0.00001 -0.00001 -0.00001 1.90109 A27 1.96472 0.00000 0.00003 0.00000 0.00003 1.96475 A28 1.79462 0.00000 0.00003 0.00000 0.00003 1.79465 A29 1.90228 0.00000 -0.00001 -0.00001 -0.00002 1.90226 A30 1.91529 0.00000 -0.00002 0.00001 -0.00001 1.91528 A31 2.08424 -0.00001 -0.00001 0.00000 -0.00002 2.08422 A32 1.77646 0.00000 0.00004 -0.00003 0.00001 1.77647 A33 1.80185 0.00000 -0.00001 0.00001 -0.00001 1.80184 A34 1.91221 -0.00001 -0.00004 -0.00004 -0.00008 1.91213 D1 -0.00438 0.00000 0.00002 -0.00002 0.00000 -0.00438 D2 -3.13730 0.00000 0.00003 0.00001 0.00005 -3.13725 D3 3.13570 0.00000 0.00002 0.00001 0.00003 3.13573 D4 0.00278 0.00000 0.00003 0.00004 0.00007 0.00285 D5 -0.01085 0.00000 -0.00004 0.00003 -0.00001 -0.01086 D6 3.13670 0.00000 -0.00005 0.00000 -0.00005 3.13665 D7 3.13226 0.00000 -0.00004 0.00001 -0.00003 3.13223 D8 -0.00338 0.00000 -0.00005 -0.00002 -0.00007 -0.00345 D9 0.01700 0.00000 0.00001 -0.00001 0.00001 0.01700 D10 -3.09350 0.00000 -0.00006 0.00002 -0.00004 -3.09355 D11 -3.13329 0.00000 0.00000 -0.00004 -0.00004 -3.13333 D12 0.03940 0.00000 -0.00008 -0.00001 -0.00009 0.03931 D13 -0.01454 0.00000 -0.00003 0.00002 -0.00001 -0.01455 D14 3.08818 0.00000 -0.00009 0.00000 -0.00009 3.08809 D15 3.09582 0.00000 0.00005 -0.00001 0.00004 3.09586 D16 -0.08465 0.00000 -0.00001 -0.00003 -0.00003 -0.08468 D17 1.69129 0.00001 0.00053 0.00013 0.00065 1.69194 D18 -2.46574 0.00000 0.00039 0.00012 0.00051 -2.46524 D19 -0.33734 0.00000 0.00037 0.00009 0.00046 -0.33688 D20 -1.41882 0.00001 0.00045 0.00015 0.00060 -1.41822 D21 0.70734 0.00000 0.00031 0.00014 0.00045 0.70779 D22 2.83574 0.00000 0.00029 0.00011 0.00041 2.83614 D23 -0.00052 0.00000 0.00001 -0.00001 0.00001 -0.00052 D24 3.13885 0.00000 0.00001 0.00000 0.00001 3.13886 D25 -3.10265 0.00000 0.00007 0.00001 0.00008 -3.10257 D26 0.03672 0.00000 0.00007 0.00002 0.00009 0.03681 D27 -2.82557 0.00000 -0.00015 -0.00006 -0.00022 -2.82579 D28 -0.83960 0.00000 -0.00013 -0.00007 -0.00020 -0.83980 D29 1.28879 0.00000 -0.00013 -0.00006 -0.00020 1.28859 D30 0.27688 0.00000 -0.00021 -0.00008 -0.00029 0.27659 D31 2.26285 0.00000 -0.00019 -0.00009 -0.00028 2.26258 D32 -1.89194 0.00000 -0.00019 -0.00008 -0.00027 -1.89222 D33 0.01328 0.00000 0.00002 -0.00002 0.00000 0.01328 D34 -3.13427 0.00000 0.00003 0.00001 0.00005 -3.13423 D35 -3.12610 0.00000 0.00002 -0.00002 0.00000 -3.12610 D36 0.00954 0.00000 0.00004 0.00001 0.00004 0.00958 D37 -0.41506 0.00000 -0.00048 -0.00015 -0.00063 -0.41569 D38 -2.39786 0.00000 -0.00044 -0.00010 -0.00054 -2.39840 D39 1.72381 0.00000 -0.00053 -0.00017 -0.00070 1.72311 D40 -0.25898 0.00000 -0.00050 -0.00011 -0.00061 -0.25959 D41 -2.59283 0.00000 -0.00038 -0.00015 -0.00054 -2.59337 D42 1.70756 0.00001 -0.00035 -0.00010 -0.00045 1.70711 D43 1.10372 0.00000 -0.00017 0.00002 -0.00015 1.10357 D44 -3.07662 0.00000 -0.00019 0.00003 -0.00016 -3.07678 D45 -1.05436 0.00000 -0.00020 0.00002 -0.00018 -1.05453 D46 -0.46622 0.00000 0.00042 0.00008 0.00051 -0.46571 D47 1.43283 0.00000 0.00041 0.00006 0.00048 1.43330 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001650 0.001800 YES RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-6.567766D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4055 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4085 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.113 -DE/DX = 0.0 ! ! R14 R(10,16) 1.8414 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1059 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1088 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,19) 1.107 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6791 -DE/DX = 0.0 ! ! R20 R(16,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2148 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8776 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9075 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2992 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7411 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9579 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3037 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1195 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5526 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0403 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2116 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.71 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2322 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9376 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8301 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.8999 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0498 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0495 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.8994 -DE/DX = 0.0 ! ! A20 A(3,10,16) 113.5232 -DE/DX = 0.0 ! ! A21 A(3,10,18) 112.4062 -DE/DX = 0.0 ! ! A22 A(7,10,16) 108.5856 -DE/DX = 0.0 ! ! A23 A(7,10,18) 104.7437 -DE/DX = 0.0 ! ! A24 A(16,10,18) 107.2428 -DE/DX = 0.0 ! ! A25 A(4,11,14) 113.3238 -DE/DX = 0.0 ! ! A26 A(4,11,15) 108.9247 -DE/DX = 0.0 ! ! A27 A(4,11,19) 112.5703 -DE/DX = 0.0 ! ! A28 A(14,11,15) 102.8241 -DE/DX = 0.0 ! ! A29 A(14,11,19) 108.9926 -DE/DX = 0.0 ! ! A30 A(15,11,19) 109.7383 -DE/DX = 0.0 ! ! A31 A(11,15,16) 119.4179 -DE/DX = 0.0 ! ! A32 A(10,16,15) 101.7839 -DE/DX = 0.0 ! ! A33 A(10,16,17) 103.2383 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.5615 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2509 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.7538 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.6622 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1593 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6218 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7195 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4652 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.1936 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9739 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.2446 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.5243 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.2572 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8332 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 176.9396 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 177.3775 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8498 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 96.9036 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -141.2766 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -19.3281 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -81.2924 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) 40.5273 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 162.4759 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0299 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.8429 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.7688 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.104 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -161.8932 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -48.1055 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 73.8423 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 15.8642 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 129.652 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -108.4003 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.7608 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.5805 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.1121 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.5466 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) -23.7814 -DE/DX = 0.0 ! ! D38 D(3,10,16,17) -137.3871 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 98.7671 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) -14.8386 -DE/DX = 0.0 ! ! D41 D(18,10,16,15) -148.5583 -DE/DX = 0.0 ! ! D42 D(18,10,16,17) 97.836 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) 63.2384 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) -176.2771 -DE/DX = 0.0 ! ! D45 D(19,11,15,16) -60.4101 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) -26.7124 -DE/DX = 0.0 ! ! D47 D(11,15,16,17) 82.095 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998659 -0.930233 -0.161907 2 6 0 1.725709 -1.489391 -0.041495 3 6 0 0.605631 -0.665280 0.162466 4 6 0 0.779140 0.731202 0.223270 5 6 0 2.059892 1.284830 0.098571 6 6 0 3.168728 0.456823 -0.085618 7 1 0 -0.969670 -1.342305 1.436741 8 1 0 3.862675 -1.575776 -0.314346 9 1 0 1.602818 -2.569318 -0.097985 10 6 0 -0.737158 -1.267306 0.350934 11 6 0 -0.427188 1.614108 0.371863 12 1 0 2.191866 2.365384 0.143286 13 1 0 4.163329 0.889743 -0.175320 14 1 0 -0.234961 2.670331 0.094750 15 8 0 -1.418444 1.210736 -0.580786 16 16 0 -2.087209 -0.325726 -0.474702 17 8 0 -3.157414 -0.326859 0.525727 18 1 0 -0.788556 -2.307744 -0.020426 19 1 0 -0.854483 1.581473 1.392600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395549 0.000000 3 C 2.429403 1.405466 0.000000 4 C 2.799105 2.428400 1.408532 0.000000 5 C 2.419842 2.797785 2.433493 1.400850 0.000000 6 C 1.399524 2.423221 2.808937 2.425042 1.396080 7 H 4.298036 3.077643 2.136285 2.971579 4.227386 8 H 1.089260 2.156046 3.415361 3.888363 3.406405 9 H 2.153847 1.088364 2.165082 3.416882 3.886131 10 C 3.785888 2.503804 1.483589 2.511870 3.794809 11 C 4.300582 3.799676 2.511209 1.502275 2.523625 12 H 3.406633 3.887253 3.420735 2.161652 1.089501 13 H 2.160776 3.408839 3.897359 3.411267 2.157673 14 H 4.846260 4.600660 3.440563 2.192063 2.680668 15 O 4.926460 4.179380 2.858101 2.388689 3.544833 16 S 5.131210 4.010003 2.787950 3.133723 4.485642 17 O 6.223675 5.051545 3.795654 4.087472 5.477252 18 H 4.032437 2.644177 2.162151 3.428156 4.586329 19 H 4.855086 4.259604 2.948399 2.181518 3.202514 6 7 8 9 10 6 C 0.000000 7 H 4.762434 0.000000 8 H 2.159939 5.145131 0.000000 9 H 3.407310 3.237073 2.478082 0.000000 10 C 4.291753 1.112953 4.657919 2.715189 0.000000 11 C 3.805156 3.188829 5.389728 4.673621 2.898114 12 H 2.156215 5.041358 4.305087 4.975588 4.671052 13 H 1.088438 5.824814 2.487671 4.304336 5.380016 14 H 4.064143 4.294413 5.915016 5.555943 3.977790 15 O 4.675011 3.284788 5.977112 4.863120 2.733669 16 S 5.328099 2.436379 6.081896 4.334965 1.841436 17 O 6.403747 2.578236 7.179635 5.298815 2.602428 18 H 4.827751 1.757331 4.717639 2.406887 1.105922 19 H 4.431275 2.926379 5.927349 5.048687 3.035519 11 12 13 14 15 11 C 0.000000 12 H 2.734247 0.000000 13 H 4.679419 2.483081 0.000000 14 H 1.108760 2.446393 4.752724 0.000000 15 O 1.432773 3.858994 5.605679 1.996847 0.000000 16 S 2.689851 5.092589 6.374654 3.568116 1.679052 17 O 3.353380 6.000768 7.454184 4.208279 2.571494 18 H 3.957955 5.545074 5.896532 5.010086 3.618075 19 H 1.107045 3.384604 5.302386 1.803838 2.085605 16 17 18 19 16 S 0.000000 17 O 1.464991 0.000000 18 H 2.412729 3.135869 0.000000 19 H 2.940040 3.113950 4.138478 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 2.998119 -0.931164 -0.162084 2 6 0 1.725021 -1.489805 -0.040841 3 6 0 0.605335 -0.665196 0.163261 4 6 0 0.779379 0.731250 0.223359 5 6 0 2.060276 1.284357 0.097828 6 6 0 3.168727 0.455864 -0.086494 7 1 0 -0.969631 -1.341078 1.438556 8 1 0 3.861831 -1.577089 -0.314626 9 1 0 1.601712 -2.569713 -0.096791 10 6 0 -0.737586 -1.266650 0.352610 11 6 0 -0.426560 1.614661 0.372106 12 1 0 2.192662 2.364882 0.141999 13 1 0 4.163443 0.888383 -0.176843 14 1 0 -0.234077 2.670689 0.094431 15 8 0 -1.418397 1.211222 -0.579911 16 16 0 -2.087671 -0.324950 -0.472834 17 8 0 -3.157420 -0.325245 0.528083 18 1 0 -0.789531 -2.307236 -0.018261 19 1 0 -0.853403 1.582638 1.393051 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255112 0.6885488 0.5672909 ********************************************************************** 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 -- -1.16075 -1.11125 -1.07100 -1.00380 -0.98289 Alpha occ. eigenvalues -- -0.91674 -0.87000 -0.80695 -0.78788 -0.71639 Alpha occ. eigenvalues -- -0.65333 -0.62093 -0.60930 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54423 -0.53561 -0.52807 -0.51841 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46835 -0.45465 -0.44917 -0.40690 Alpha occ. eigenvalues -- -0.39930 -0.36565 -0.35814 -0.32692 Alpha virt. eigenvalues -- -0.00415 -0.00127 0.01079 0.03006 0.04476 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13385 0.15743 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17636 0.18299 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20470 0.20770 Alpha virt. eigenvalues -- 0.20974 0.21367 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22962 0.23363 0.26550 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16075 -1.11125 -1.07100 -1.00380 -0.98289 1 1 C 1S 0.02880 0.30699 -0.21947 -0.15098 0.36054 2 1PX -0.01698 -0.09890 0.04656 -0.06042 -0.04430 3 1PY 0.00711 0.06950 -0.03944 -0.11449 -0.02413 4 1PZ 0.00254 0.01731 -0.00893 0.00021 0.00382 5 2 C 1S 0.05808 0.32382 -0.18359 0.18947 0.29211 6 1PX -0.02542 0.00045 -0.03875 -0.16877 0.10620 7 1PY 0.02355 0.12509 -0.04903 -0.00472 0.00591 8 1PZ 0.00425 0.00908 -0.00017 0.02317 -0.01413 9 3 C 1S 0.15798 0.36638 -0.05451 0.40561 -0.04534 10 1PX -0.04853 0.09683 -0.08976 -0.10180 0.07738 11 1PY 0.02177 0.06031 0.05205 -0.11168 -0.16546 12 1PZ 0.00247 -0.00851 0.00768 0.01287 -0.02783 13 4 C 1S 0.13610 0.38616 0.06604 -0.01070 -0.39830 14 1PX -0.04638 0.06549 -0.14798 -0.11090 0.00920 15 1PY -0.02672 -0.06333 0.06625 -0.16875 -0.10191 16 1PZ -0.00315 -0.01560 0.00181 0.01140 -0.01945 17 5 C 1S 0.04608 0.33293 -0.10997 -0.30110 -0.25330 18 1PX -0.02293 -0.03502 -0.06218 -0.06711 0.15216 19 1PY -0.01833 -0.11933 0.06335 0.03182 -0.03081 20 1PZ 0.00044 -0.00344 0.00726 0.01173 -0.02350 21 6 C 1S 0.02685 0.30641 -0.20254 -0.33285 0.12043 22 1PX -0.01672 -0.11473 0.04469 0.04998 0.05322 23 1PY -0.00480 -0.04467 0.04221 -0.01899 -0.15160 24 1PZ 0.00145 0.01053 -0.00318 -0.00640 -0.01721 25 7 H 1S 0.09758 0.02875 -0.01015 0.17639 -0.02082 26 8 H 1S 0.00603 0.08677 -0.07200 -0.05849 0.15378 27 9 H 1S 0.01995 0.09408 -0.05955 0.10093 0.12469 28 10 C 1S 0.23189 0.08725 -0.01235 0.44146 -0.02786 29 1PX -0.04993 0.09982 0.01380 0.11244 -0.00171 30 1PY 0.07261 0.02397 0.02891 0.01408 -0.02586 31 1PZ -0.02516 -0.00377 -0.00259 -0.01308 -0.01613 32 11 C 1S 0.16113 0.18108 0.35697 -0.09940 -0.26661 33 1PX -0.04585 0.04944 -0.10914 0.02857 -0.18793 34 1PY -0.07159 -0.04999 -0.06430 -0.03239 0.00294 35 1PZ -0.03866 -0.02530 -0.10940 0.04072 -0.06853 36 12 H 1S 0.01369 0.09941 -0.02194 -0.12625 -0.12383 37 13 H 1S 0.00538 0.08616 -0.06560 -0.13328 0.04949 38 14 H 1S 0.04342 0.06847 0.13034 -0.06314 -0.12690 39 15 O 1S 0.32462 0.07906 0.59716 -0.20624 0.41887 40 1PX 0.00071 0.07350 0.13744 -0.01270 -0.07847 41 1PY -0.12127 0.02229 -0.00704 -0.02892 -0.08761 42 1PZ 0.09596 0.03304 0.14158 -0.03827 -0.01343 43 16 S 1S 0.57419 -0.15247 -0.08850 0.02182 0.06611 44 1PX -0.05103 0.11350 0.18563 0.14058 0.07115 45 1PY 0.06731 0.00455 0.12779 -0.09943 0.12195 46 1PZ 0.23576 -0.07907 -0.09900 -0.00706 -0.05458 47 1D 0 -0.00362 -0.00593 -0.01747 -0.00591 -0.01522 48 1D+1 -0.04778 0.02847 0.03678 0.02839 0.00842 49 1D-1 -0.00691 0.00252 0.00421 -0.00690 -0.00313 50 1D+2 0.02409 -0.01124 -0.02689 -0.00095 -0.02387 51 1D-2 0.00739 -0.00014 0.01541 -0.01637 0.01551 52 17 O 1S 0.47020 -0.24416 -0.33628 -0.18704 -0.13307 53 1PX 0.21750 -0.08179 -0.08826 -0.02087 -0.01675 54 1PY 0.00877 0.00105 0.02104 -0.02019 0.02143 55 1PZ -0.16658 0.07859 0.09292 0.04595 0.01483 56 18 H 1S 0.07886 0.03200 -0.02011 0.19529 0.00351 57 19 H 1S 0.07072 0.06272 0.13004 -0.02909 -0.11227 6 7 8 9 10 O O O O O Eigenvalues -- -0.91674 -0.87000 -0.80695 -0.78788 -0.71639 1 1 C 1S 0.17647 0.28043 0.23758 -0.01778 -0.21939 2 1PX -0.10660 0.14617 0.04371 -0.16232 -0.08422 3 1PY -0.16703 0.07094 -0.06232 -0.24045 0.11832 4 1PZ 0.00225 -0.01261 -0.01120 0.00252 0.01725 5 2 C 1S 0.32380 -0.12603 -0.09544 0.30206 0.15646 6 1PX 0.07459 0.14313 0.21463 0.09916 -0.21976 7 1PY -0.00020 -0.05845 0.04701 -0.17915 0.00720 8 1PZ -0.00820 -0.01996 -0.03024 -0.02773 0.02221 9 3 C 1S 0.03797 -0.19599 -0.10120 -0.27450 0.12798 10 1PX 0.16197 -0.19741 -0.00126 0.07483 0.12840 11 1PY -0.00852 -0.07630 0.25819 -0.21604 -0.11420 12 1PZ -0.01756 0.03061 -0.00459 -0.03354 -0.04557 13 4 C 1S 0.05668 -0.17352 0.25406 -0.09602 -0.17863 14 1PX -0.13365 -0.18465 -0.06770 0.15522 -0.13894 15 1PY 0.02206 0.13589 -0.00416 0.31348 -0.07397 16 1PZ 0.01780 0.03734 0.02036 -0.00030 0.03974 17 5 C 1S -0.28711 -0.14604 -0.15192 0.30064 -0.08860 18 1PX -0.13713 0.12521 -0.20321 -0.07310 0.25779 19 1PY 0.02350 0.02718 -0.04592 0.17447 -0.01066 20 1PZ 0.01760 -0.01250 0.02566 0.01941 -0.02293 21 6 C 1S -0.28151 0.24817 -0.14404 -0.21355 0.20145 22 1PX 0.03770 0.12612 0.02552 -0.12822 0.07097 23 1PY -0.14872 -0.12466 -0.20584 0.14116 0.16125 24 1PZ -0.01416 -0.02343 -0.01596 0.02446 0.00487 25 7 H 1S -0.11914 0.16350 -0.08571 0.03908 -0.18521 26 8 H 1S 0.08703 0.16954 0.14885 0.00048 -0.18704 27 9 H 1S 0.14143 -0.02961 -0.08501 0.23686 0.08000 28 10 C 1S -0.28663 0.31377 -0.14186 0.07444 -0.24165 29 1PX 0.05838 -0.08874 -0.15007 -0.15339 0.05040 30 1PY -0.01344 -0.04475 0.14043 -0.10898 0.12976 31 1PZ 0.02107 0.02317 -0.06146 -0.02969 -0.11061 32 11 C 1S 0.31059 0.33301 -0.01339 0.07125 0.21297 33 1PX -0.00177 -0.02238 0.18112 0.04604 -0.06375 34 1PY 0.03846 0.07005 -0.11168 0.11508 0.06737 35 1PZ 0.00343 0.05447 0.10452 0.03117 0.19304 36 12 H 1S -0.12459 -0.03930 -0.10998 0.23387 -0.02781 37 13 H 1S -0.13965 0.15054 -0.09796 -0.13269 0.17186 38 14 H 1S 0.15129 0.17104 -0.06164 0.10110 0.10231 39 15 O 1S -0.08158 -0.24091 -0.18911 -0.03711 -0.21666 40 1PX 0.12565 0.14569 -0.12044 -0.04656 -0.07212 41 1PY 0.17257 0.12115 -0.27939 -0.04136 -0.12831 42 1PZ 0.09065 0.11300 -0.06058 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6 C 1S 1.10530 22 1PX 1.05163 23 1PY 0.99162 24 1PZ 1.01819 25 7 H 1S 0.79083 26 8 H 1S 0.85413 27 9 H 1S 0.84641 28 10 C 1S 1.13563 29 1PX 1.09589 30 1PY 1.17205 31 1PZ 1.20838 32 11 C 1S 1.09791 33 1PX 0.88602 34 1PY 1.04862 35 1PZ 0.98817 36 12 H 1S 0.85110 37 13 H 1S 0.84914 38 14 H 1S 0.84542 39 15 O 1S 1.86894 40 1PX 1.59182 41 1PY 1.50872 42 1PZ 1.58929 43 16 S 1S 1.83799 44 1PX 0.77496 45 1PY 0.76266 46 1PZ 1.04880 47 1D 0 0.08570 48 1D+1 0.07035 49 1D-1 0.03366 50 1D+2 0.06078 51 1D-2 0.10476 52 17 O 1S 1.88507 53 1PX 1.49460 54 1PY 1.70008 55 1PZ 1.62386 56 18 H 1S 0.81136 57 19 H 1S 0.86159 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111162 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207577 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904256 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100461 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125097 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 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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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849141 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845415 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558781 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.779651 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703619 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.811362 19 H 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 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.861588 Mulliken charges: 1 1 C -0.111162 2 C -0.207577 3 C 0.095744 4 C -0.100461 5 C -0.125097 6 C -0.166734 7 H 0.209166 8 H 0.145874 9 H 0.153587 10 C -0.611958 11 C -0.020728 12 H 0.148903 13 H 0.150859 14 H 0.154585 15 O -0.558781 16 S 1.220349 17 O -0.703619 18 H 0.188638 19 H 0.138412 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034712 2 C -0.053989 3 C 0.095744 4 C -0.100461 5 C 0.023806 6 C -0.015875 10 C -0.214154 11 C 0.272269 15 O -0.558781 16 S 1.220349 17 O -0.703619 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9704 Y= -0.9221 Z= -0.8342 Tot= 4.1606 N-N= 3.410996778465D+02 E-N=-6.104170065765D+02 KE=-3.436848935086D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160746 -0.937687 2 O -1.111246 -1.081554 3 O -1.071002 -0.934209 4 O -1.003802 -0.991760 5 O -0.982887 -0.937144 6 O -0.916742 -0.877251 7 O -0.870003 -0.845268 8 O -0.806947 -0.725389 9 O -0.787875 -0.763345 10 O -0.716387 -0.688441 11 O -0.653326 -0.584962 12 O -0.620933 -0.557298 13 O -0.609305 -0.553381 14 O -0.586252 -0.580593 15 O -0.563397 -0.506746 16 O -0.544226 -0.499004 17 O -0.535614 -0.487241 18 O -0.528071 -0.496030 19 O -0.518412 -0.443228 20 O -0.494419 -0.437655 21 O -0.475215 -0.434416 22 O -0.468354 -0.425752 23 O -0.454654 -0.354952 24 O -0.449175 -0.417553 25 O -0.406900 -0.288785 26 O -0.399302 -0.284489 27 O -0.365649 -0.389275 28 O -0.358139 -0.384335 29 O -0.326919 -0.276500 30 V -0.004154 -0.254706 31 V -0.001270 -0.276144 32 V 0.010792 -0.144352 33 V 0.030061 -0.154863 34 V 0.044757 -0.118389 35 V 0.083893 -0.235331 36 V 0.111881 -0.148585 37 V 0.123873 -0.198479 38 V 0.133851 -0.196878 39 V 0.157430 -0.230061 40 V 0.164694 -0.216552 41 V 0.169261 -0.171538 42 V 0.174055 -0.205546 43 V 0.176359 -0.223990 44 V 0.182989 -0.226095 45 V 0.190644 -0.240632 46 V 0.195713 -0.245619 47 V 0.199529 -0.257241 48 V 0.204697 -0.250313 49 V 0.207699 -0.124627 50 V 0.209742 -0.209719 51 V 0.213666 -0.151311 52 V 0.215529 -0.228903 53 V 0.218253 -0.228647 54 V 0.221879 -0.191960 55 V 0.229617 -0.122914 56 V 0.233631 -0.106209 57 V 0.265499 -0.030362 Total kinetic energy from orbitals=-3.436848935086D+01 1|1| IMPERIAL COLLEGE-CHWS-148|FOpt|RPM6|ZDO|C8H8O2S1|HZ4315|21-Mar-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,2.9986585518,-0.9302333597,-0.16 19074858|C,1.7257086646,-1.4893909384,-0.0414952051|C,0.6056308864,-0. 6652795237,0.1624664802|C,0.7791402254,0.7312020377,0.2232695925|C,2.0 598924388,1.2848301714,0.0985708953|C,3.1687284585,0.4568227596,-0.085 6178578|H,-0.9696701496,-1.3423050186,1.4367413868|H,3.8626752298,-1.5 757764234,-0.3143456424|H,1.6028179587,-2.5693183767,-0.0979846361|C,- 0.7371576377,-1.2673059218,0.3509341054|C,-0.4271879527,1.6141080236,0 .3718632416|H,2.1918658608,2.3653837875,0.1432857597|H,4.1633288675,0. 8897433694,-0.175319767|H,-0.2349614847,2.6703307442,0.0947499302|O,-1 .4184444288,1.2107362767,-0.580785922|S,-2.0872085568,-0.3257261051,-0 .4747022936|O,-3.1574135034,-0.3268590275,0.5257268956|H,-0.7885560112 ,-2.307744407,-0.0204261348|H,-0.8544834173,1.5814729316,1.3925996574| |Version=EM64W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=9.071e-009|RMSF =8.428e-006|Dipole=1.5623514,-0.3620817,-0.3276669|PG=C01 [X(C8H8O2S1) ]||@ GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. -- MAURICE CHEVALIER Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 21 17:36:52 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Diels-Alder\Products\Exo\MIN(GS-PM6).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.9986585518,-0.9302333597,-0.1619074858 C,0,1.7257086646,-1.4893909384,-0.0414952051 C,0,0.6056308864,-0.6652795237,0.1624664802 C,0,0.7791402254,0.7312020377,0.2232695925 C,0,2.0598924388,1.2848301714,0.0985708953 C,0,3.1687284585,0.4568227596,-0.0856178578 H,0,-0.9696701496,-1.3423050186,1.4367413868 H,0,3.8626752298,-1.5757764234,-0.3143456424 H,0,1.6028179587,-2.5693183767,-0.0979846361 C,0,-0.7371576377,-1.2673059218,0.3509341054 C,0,-0.4271879527,1.6141080236,0.3718632416 H,0,2.1918658608,2.3653837875,0.1432857597 H,0,4.1633288675,0.8897433694,-0.175319767 H,0,-0.2349614847,2.6703307442,0.0947499302 O,0,-1.4184444288,1.2107362767,-0.580785922 S,0,-2.0872085568,-0.3257261051,-0.4747022936 O,0,-3.1574135034,-0.3268590275,0.5257268956 H,0,-0.7885560112,-2.307744407,-0.0204261348 H,0,-0.8544834173,1.5814729316,1.3925996574 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4055 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4085 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.113 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.8414 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.1059 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1088 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.4328 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.107 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6791 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2148 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8776 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9075 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2992 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7411 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9579 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3037 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1195 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.5526 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0403 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.2116 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.71 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2322 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9376 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.8301 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.8999 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0498 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0495 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 109.8994 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 113.5232 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 112.4062 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 108.5856 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 104.7437 calculate D2E/DX2 analytically ! ! A24 A(16,10,18) 107.2428 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 113.3238 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 108.9247 calculate D2E/DX2 analytically ! ! A27 A(4,11,19) 112.5703 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 102.8241 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 108.9926 calculate D2E/DX2 analytically ! ! A30 A(15,11,19) 109.7383 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 119.4179 calculate D2E/DX2 analytically ! ! A32 A(10,16,15) 101.7839 calculate D2E/DX2 analytically ! ! A33 A(10,16,17) 103.2383 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 109.5615 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.2509 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.7538 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.6622 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.1593 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.6218 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7195 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.4652 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.1936 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.9739 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -177.2446 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.5243 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 2.2572 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8332 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 176.9396 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 177.3775 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -4.8498 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 96.9036 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -141.2766 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -19.3281 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -81.2924 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) 40.5273 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 162.4759 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0299 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.8429 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -177.7688 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 2.104 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -161.8932 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -48.1055 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 73.8423 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 15.8642 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 129.652 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -108.4003 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.7608 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.5805 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.1121 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.5466 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,15) -23.7814 calculate D2E/DX2 analytically ! ! D38 D(3,10,16,17) -137.3871 calculate D2E/DX2 analytically ! ! D39 D(7,10,16,15) 98.7671 calculate D2E/DX2 analytically ! ! D40 D(7,10,16,17) -14.8386 calculate D2E/DX2 analytically ! ! D41 D(18,10,16,15) -148.5583 calculate D2E/DX2 analytically ! ! D42 D(18,10,16,17) 97.836 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,16) 63.2384 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,16) -176.2771 calculate D2E/DX2 analytically ! ! D45 D(19,11,15,16) -60.4101 calculate D2E/DX2 analytically ! ! D46 D(11,15,16,10) -26.7124 calculate D2E/DX2 analytically ! ! D47 D(11,15,16,17) 82.095 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 2.998659 -0.930233 -0.161907 2 6 0 1.725709 -1.489391 -0.041495 3 6 0 0.605631 -0.665280 0.162466 4 6 0 0.779140 0.731202 0.223270 5 6 0 2.059892 1.284830 0.098571 6 6 0 3.168728 0.456823 -0.085618 7 1 0 -0.969670 -1.342305 1.436741 8 1 0 3.862675 -1.575776 -0.314346 9 1 0 1.602818 -2.569318 -0.097985 10 6 0 -0.737158 -1.267306 0.350934 11 6 0 -0.427188 1.614108 0.371863 12 1 0 2.191866 2.365384 0.143286 13 1 0 4.163329 0.889743 -0.175320 14 1 0 -0.234961 2.670331 0.094750 15 8 0 -1.418444 1.210736 -0.580786 16 16 0 -2.087209 -0.325726 -0.474702 17 8 0 -3.157414 -0.326859 0.525727 18 1 0 -0.788556 -2.307744 -0.020426 19 1 0 -0.854483 1.581473 1.392600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395549 0.000000 3 C 2.429403 1.405466 0.000000 4 C 2.799105 2.428400 1.408532 0.000000 5 C 2.419842 2.797785 2.433493 1.400850 0.000000 6 C 1.399524 2.423221 2.808937 2.425042 1.396080 7 H 4.298036 3.077643 2.136285 2.971579 4.227386 8 H 1.089260 2.156046 3.415361 3.888363 3.406405 9 H 2.153847 1.088364 2.165082 3.416882 3.886131 10 C 3.785888 2.503804 1.483589 2.511870 3.794809 11 C 4.300582 3.799676 2.511209 1.502275 2.523625 12 H 3.406633 3.887253 3.420735 2.161652 1.089501 13 H 2.160776 3.408839 3.897359 3.411267 2.157673 14 H 4.846260 4.600660 3.440563 2.192063 2.680668 15 O 4.926460 4.179380 2.858101 2.388689 3.544833 16 S 5.131210 4.010003 2.787950 3.133723 4.485642 17 O 6.223675 5.051545 3.795654 4.087472 5.477252 18 H 4.032437 2.644177 2.162151 3.428156 4.586329 19 H 4.855086 4.259604 2.948399 2.181518 3.202514 6 7 8 9 10 6 C 0.000000 7 H 4.762434 0.000000 8 H 2.159939 5.145131 0.000000 9 H 3.407310 3.237073 2.478082 0.000000 10 C 4.291753 1.112953 4.657919 2.715189 0.000000 11 C 3.805156 3.188829 5.389728 4.673621 2.898114 12 H 2.156215 5.041358 4.305087 4.975588 4.671052 13 H 1.088438 5.824814 2.487671 4.304336 5.380016 14 H 4.064143 4.294413 5.915016 5.555943 3.977790 15 O 4.675011 3.284788 5.977112 4.863120 2.733669 16 S 5.328099 2.436379 6.081896 4.334965 1.841436 17 O 6.403747 2.578236 7.179635 5.298815 2.602428 18 H 4.827751 1.757331 4.717639 2.406887 1.105922 19 H 4.431275 2.926379 5.927349 5.048687 3.035519 11 12 13 14 15 11 C 0.000000 12 H 2.734247 0.000000 13 H 4.679419 2.483081 0.000000 14 H 1.108760 2.446393 4.752724 0.000000 15 O 1.432773 3.858994 5.605679 1.996847 0.000000 16 S 2.689851 5.092589 6.374654 3.568116 1.679052 17 O 3.353380 6.000768 7.454184 4.208279 2.571494 18 H 3.957955 5.545074 5.896532 5.010086 3.618075 19 H 1.107045 3.384604 5.302386 1.803838 2.085605 16 17 18 19 16 S 0.000000 17 O 1.464991 0.000000 18 H 2.412729 3.135869 0.000000 19 H 2.940040 3.113950 4.138478 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 2.998119 -0.931164 -0.162084 2 6 0 1.725021 -1.489805 -0.040841 3 6 0 0.605335 -0.665196 0.163261 4 6 0 0.779379 0.731250 0.223359 5 6 0 2.060276 1.284357 0.097828 6 6 0 3.168727 0.455864 -0.086494 7 1 0 -0.969631 -1.341078 1.438556 8 1 0 3.861831 -1.577089 -0.314626 9 1 0 1.601712 -2.569713 -0.096791 10 6 0 -0.737586 -1.266650 0.352610 11 6 0 -0.426560 1.614661 0.372106 12 1 0 2.192662 2.364882 0.141999 13 1 0 4.163443 0.888383 -0.176843 14 1 0 -0.234077 2.670689 0.094431 15 8 0 -1.418397 1.211222 -0.579911 16 16 0 -2.087671 -0.324950 -0.472834 17 8 0 -3.157420 -0.325245 0.528083 18 1 0 -0.789531 -2.307236 -0.018261 19 1 0 -0.853403 1.582638 1.393051 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255112 0.6885488 0.5672909 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.665623093004 -1.759645097644 -0.306294469263 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 3.259816845216 -2.815323775747 -0.077179222646 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 1.143917919951 -1.257037496771 0.308517850924 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 1.472813435334 1.381862157678 0.422086471432 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 C5 Shell 5 SP 6 bf 17 - 20 3.893356457131 2.427082713993 0.184869045312 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 C6 Shell 6 SP 6 bf 21 - 24 5.988025887167 0.861458534112 -0.163449635379 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 H7 Shell 7 S 6 bf 25 - 25 -1.832336812201 -2.534269309252 2.718477031562 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 H8 Shell 8 S 6 bf 26 - 26 7.297803607992 -2.980266733383 -0.594557194197 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 H9 Shell 9 S 6 bf 27 - 27 3.026797563121 -4.856054025206 -0.182907950984 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 C10 Shell 10 SP 6 bf 28 - 31 -1.393835037409 -2.393620902621 0.666335448991 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 C11 Shell 11 SP 6 bf 32 - 35 -0.806082415167 3.051266366049 0.703177533368 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 H12 Shell 12 S 6 bf 36 - 36 4.143529877241 4.468980059490 0.268338726401 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 H13 Shell 13 S 6 bf 37 - 37 7.867767764934 1.678801043951 -0.334184241166 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 38 - 38 -0.442340955967 5.046871030423 0.178448998671 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 O15 Shell 15 SP 6 bf 39 - 42 -2.680382076322 2.288877908309 -1.095873435684 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 S16 Shell 16 SPD 6 bf 43 - 51 -3.945125746137 -0.614065781040 -0.893527150604 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 O17 Shell 17 SP 6 bf 52 - 55 -5.966659345641 -0.614624637395 0.997931424215 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 H18 Shell 18 S 6 bf 56 - 56 -1.491997336618 -4.360043639934 -0.034507728096 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 H19 Shell 19 S 6 bf 57 - 57 -1.612697505965 2.990752908935 2.632484722801 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 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 341.0996778465 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Diels-Alder\Products\Exo\MIN(GS-PM6).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) = -0.789677922188E-01 A.U. after 2 cycles NFock= 1 Conv=0.22D-08 -V/T= 0.9977 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=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.67D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.69D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 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 -- -1.16075 -1.11125 -1.07100 -1.00380 -0.98289 Alpha occ. eigenvalues -- -0.91674 -0.87000 -0.80695 -0.78788 -0.71639 Alpha occ. eigenvalues -- -0.65333 -0.62093 -0.60930 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54423 -0.53561 -0.52807 -0.51841 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46835 -0.45465 -0.44917 -0.40690 Alpha occ. eigenvalues -- -0.39930 -0.36565 -0.35814 -0.32692 Alpha virt. eigenvalues -- -0.00415 -0.00127 0.01079 0.03006 0.04476 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13385 0.15743 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17636 0.18299 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20470 0.20770 Alpha virt. eigenvalues -- 0.20974 0.21367 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22962 0.23363 0.26550 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16075 -1.11125 -1.07100 -1.00380 -0.98289 1 1 C 1S 0.02880 0.30699 -0.21947 -0.15098 0.36054 2 1PX -0.01698 -0.09890 0.04656 -0.06042 -0.04430 3 1PY 0.00711 0.06950 -0.03944 -0.11449 -0.02413 4 1PZ 0.00254 0.01731 -0.00893 0.00021 0.00382 5 2 C 1S 0.05808 0.32382 -0.18359 0.18947 0.29211 6 1PX -0.02542 0.00045 -0.03875 -0.16877 0.10620 7 1PY 0.02355 0.12509 -0.04903 -0.00472 0.00591 8 1PZ 0.00425 0.00908 -0.00017 0.02317 -0.01413 9 3 C 1S 0.15798 0.36638 -0.05451 0.40561 -0.04534 10 1PX -0.04853 0.09683 -0.08976 -0.10180 0.07738 11 1PY 0.02177 0.06031 0.05205 -0.11168 -0.16546 12 1PZ 0.00247 -0.00851 0.00768 0.01287 -0.02783 13 4 C 1S 0.13610 0.38616 0.06604 -0.01070 -0.39830 14 1PX -0.04638 0.06549 -0.14798 -0.11090 0.00920 15 1PY -0.02672 -0.06333 0.06625 -0.16875 -0.10191 16 1PZ -0.00315 -0.01560 0.00181 0.01140 -0.01945 17 5 C 1S 0.04608 0.33293 -0.10997 -0.30110 -0.25330 18 1PX -0.02293 -0.03502 -0.06218 -0.06711 0.15216 19 1PY -0.01833 -0.11933 0.06335 0.03182 -0.03081 20 1PZ 0.00044 -0.00344 0.00726 0.01173 -0.02350 21 6 C 1S 0.02685 0.30641 -0.20254 -0.33285 0.12043 22 1PX -0.01672 -0.11473 0.04469 0.04998 0.05322 23 1PY -0.00480 -0.04467 0.04221 -0.01899 -0.15160 24 1PZ 0.00145 0.01053 -0.00318 -0.00640 -0.01721 25 7 H 1S 0.09758 0.02875 -0.01015 0.17639 -0.02082 26 8 H 1S 0.00603 0.08677 -0.07200 -0.05849 0.15378 27 9 H 1S 0.01995 0.09408 -0.05955 0.10093 0.12469 28 10 C 1S 0.23189 0.08725 -0.01235 0.44146 -0.02786 29 1PX -0.04993 0.09982 0.01380 0.11244 -0.00171 30 1PY 0.07261 0.02397 0.02891 0.01408 -0.02586 31 1PZ -0.02516 -0.00377 -0.00259 -0.01308 -0.01613 32 11 C 1S 0.16113 0.18108 0.35697 -0.09940 -0.26661 33 1PX -0.04585 0.04944 -0.10914 0.02857 -0.18793 34 1PY -0.07159 -0.04999 -0.06430 -0.03239 0.00294 35 1PZ -0.03866 -0.02530 -0.10940 0.04072 -0.06853 36 12 H 1S 0.01369 0.09941 -0.02194 -0.12625 -0.12383 37 13 H 1S 0.00538 0.08616 -0.06560 -0.13328 0.04949 38 14 H 1S 0.04342 0.06847 0.13034 -0.06314 -0.12690 39 15 O 1S 0.32462 0.07906 0.59716 -0.20624 0.41887 40 1PX 0.00071 0.07350 0.13744 -0.01270 -0.07847 41 1PY -0.12127 0.02229 -0.00704 -0.02892 -0.08761 42 1PZ 0.09596 0.03304 0.14158 -0.03827 -0.01343 43 16 S 1S 0.57419 -0.15247 -0.08850 0.02182 0.06611 44 1PX -0.05103 0.11350 0.18563 0.14058 0.07115 45 1PY 0.06731 0.00455 0.12779 -0.09943 0.12195 46 1PZ 0.23576 -0.07907 -0.09900 -0.00706 -0.05458 47 1D 0 -0.00362 -0.00593 -0.01747 -0.00591 -0.01522 48 1D+1 -0.04778 0.02847 0.03678 0.02839 0.00842 49 1D-1 -0.00691 0.00252 0.00421 -0.00690 -0.00313 50 1D+2 0.02409 -0.01124 -0.02689 -0.00095 -0.02387 51 1D-2 0.00739 -0.00014 0.01541 -0.01637 0.01551 52 17 O 1S 0.47020 -0.24416 -0.33628 -0.18704 -0.13307 53 1PX 0.21750 -0.08179 -0.08826 -0.02087 -0.01675 54 1PY 0.00877 0.00105 0.02104 -0.02019 0.02143 55 1PZ -0.16658 0.07859 0.09292 0.04595 0.01483 56 18 H 1S 0.07886 0.03200 -0.02011 0.19529 0.00351 57 19 H 1S 0.07072 0.06272 0.13004 -0.02909 -0.11227 6 7 8 9 10 O O O O O Eigenvalues -- -0.91674 -0.87000 -0.80695 -0.78788 -0.71639 1 1 C 1S 0.17647 0.28043 0.23758 -0.01778 -0.21939 2 1PX -0.10660 0.14617 0.04371 -0.16232 -0.08422 3 1PY -0.16703 0.07094 -0.06232 -0.24045 0.11832 4 1PZ 0.00225 -0.01261 -0.01120 0.00252 0.01725 5 2 C 1S 0.32380 -0.12603 -0.09544 0.30206 0.15646 6 1PX 0.07459 0.14313 0.21463 0.09916 -0.21976 7 1PY -0.00020 -0.05845 0.04701 -0.17915 0.00720 8 1PZ -0.00820 -0.01996 -0.03024 -0.02773 0.02221 9 3 C 1S 0.03797 -0.19599 -0.10120 -0.27450 0.12798 10 1PX 0.16197 -0.19741 -0.00126 0.07483 0.12840 11 1PY -0.00852 -0.07630 0.25819 -0.21604 -0.11420 12 1PZ -0.01756 0.03061 -0.00459 -0.03354 -0.04557 13 4 C 1S 0.05668 -0.17352 0.25406 -0.09602 -0.17863 14 1PX -0.13365 -0.18465 -0.06770 0.15522 -0.13894 15 1PY 0.02206 0.13589 -0.00416 0.31348 -0.07397 16 1PZ 0.01780 0.03734 0.02036 -0.00030 0.03974 17 5 C 1S -0.28711 -0.14604 -0.15192 0.30064 -0.08860 18 1PX -0.13713 0.12521 -0.20321 -0.07310 0.25780 19 1PY 0.02350 0.02718 -0.04592 0.17447 -0.01066 20 1PZ 0.01760 -0.01250 0.02566 0.01941 -0.02293 21 6 C 1S -0.28151 0.24817 -0.14404 -0.21355 0.20145 22 1PX 0.03770 0.12612 0.02552 -0.12822 0.07097 23 1PY -0.14872 -0.12466 -0.20584 0.14116 0.16125 24 1PZ -0.01416 -0.02343 -0.01596 0.02446 0.00487 25 7 H 1S -0.11914 0.16350 -0.08571 0.03908 -0.18521 26 8 H 1S 0.08703 0.16954 0.14885 0.00048 -0.18704 27 9 H 1S 0.14143 -0.02961 -0.08501 0.23686 0.08000 28 10 C 1S -0.28663 0.31377 -0.14186 0.07444 -0.24165 29 1PX 0.05838 -0.08874 -0.15007 -0.15339 0.05040 30 1PY -0.01344 -0.04475 0.14043 -0.10898 0.12976 31 1PZ 0.02107 0.02317 -0.06146 -0.02969 -0.11061 32 11 C 1S 0.31059 0.33301 -0.01339 0.07125 0.21297 33 1PX -0.00177 -0.02238 0.18112 0.04604 -0.06375 34 1PY 0.03846 0.07005 -0.11168 0.11508 0.06737 35 1PZ 0.00343 0.05447 0.10452 0.03117 0.19304 36 12 H 1S -0.12459 -0.03930 -0.10998 0.23387 -0.02781 37 13 H 1S -0.13965 0.15054 -0.09796 -0.13269 0.17186 38 14 H 1S 0.15129 0.17104 -0.06164 0.10110 0.10231 39 15 O 1S -0.08158 -0.24091 -0.18911 -0.03711 -0.21666 40 1PX 0.12565 0.14569 -0.12044 -0.04656 -0.07212 41 1PY 0.17257 0.12115 -0.27939 -0.04136 -0.12831 42 1PZ 0.09065 0.11300 -0.06058 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6 C 1S 1.10530 22 1PX 1.05163 23 1PY 0.99162 24 1PZ 1.01819 25 7 H 1S 0.79083 26 8 H 1S 0.85413 27 9 H 1S 0.84641 28 10 C 1S 1.13563 29 1PX 1.09589 30 1PY 1.17205 31 1PZ 1.20838 32 11 C 1S 1.09791 33 1PX 0.88602 34 1PY 1.04862 35 1PZ 0.98817 36 12 H 1S 0.85110 37 13 H 1S 0.84914 38 14 H 1S 0.84542 39 15 O 1S 1.86894 40 1PX 1.59182 41 1PY 1.50872 42 1PZ 1.58929 43 16 S 1S 1.83799 44 1PX 0.77496 45 1PY 0.76266 46 1PZ 1.04880 47 1D 0 0.08570 48 1D+1 0.07035 49 1D-1 0.03366 50 1D+2 0.06078 51 1D-2 0.10476 52 17 O 1S 1.88507 53 1PX 1.49460 54 1PY 1.70008 55 1PZ 1.62386 56 18 H 1S 0.81136 57 19 H 1S 0.86159 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111162 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207577 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904256 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100461 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125097 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166734 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.790834 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854126 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846413 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611958 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020728 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851097 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849141 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845415 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558781 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.779651 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703619 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.811362 19 H 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 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.861588 Mulliken charges: 1 1 C -0.111162 2 C -0.207577 3 C 0.095744 4 C -0.100461 5 C -0.125097 6 C -0.166734 7 H 0.209166 8 H 0.145874 9 H 0.153587 10 C -0.611958 11 C -0.020728 12 H 0.148903 13 H 0.150859 14 H 0.154585 15 O -0.558781 16 S 1.220349 17 O -0.703619 18 H 0.188638 19 H 0.138412 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034712 2 C -0.053990 3 C 0.095744 4 C -0.100461 5 C 0.023806 6 C -0.015875 10 C -0.214154 11 C 0.272269 15 O -0.558781 16 S 1.220349 17 O -0.703619 APT charges: 1 1 C -0.104370 2 C -0.271615 3 C 0.210392 4 C -0.146046 5 C -0.105631 6 C -0.263770 7 H 0.207821 8 H 0.181974 9 H 0.180912 10 C -0.821064 11 C 0.101581 12 H 0.173432 13 H 0.194149 14 H 0.129590 15 O -0.760363 16 S 1.587680 17 O -0.817158 18 H 0.214072 19 H 0.108394 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077603 2 C -0.090703 3 C 0.210392 4 C -0.146046 5 C 0.067800 6 C -0.069621 10 C -0.399172 11 C 0.339565 15 O -0.760363 16 S 1.587680 17 O -0.817158 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9704 Y= -0.9221 Z= -0.8342 Tot= 4.1606 N-N= 3.410996778465D+02 E-N=-6.104170065868D+02 KE=-3.436848934831D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160746 -0.937687 2 O -1.111246 -1.081554 3 O -1.071002 -0.934209 4 O -1.003802 -0.991760 5 O -0.982887 -0.937144 6 O -0.916742 -0.877251 7 O -0.870003 -0.845268 8 O -0.806947 -0.725389 9 O -0.787875 -0.763345 10 O -0.716387 -0.688441 11 O -0.653326 -0.584962 12 O -0.620933 -0.557298 13 O -0.609305 -0.553381 14 O -0.586252 -0.580593 15 O -0.563397 -0.506746 16 O -0.544226 -0.499004 17 O -0.535614 -0.487241 18 O -0.528071 -0.496030 19 O -0.518412 -0.443228 20 O -0.494419 -0.437655 21 O -0.475215 -0.434416 22 O -0.468354 -0.425752 23 O -0.454654 -0.354952 24 O -0.449175 -0.417553 25 O -0.406900 -0.288785 26 O -0.399302 -0.284489 27 O -0.365649 -0.389275 28 O -0.358139 -0.384335 29 O -0.326919 -0.276500 30 V -0.004154 -0.254706 31 V -0.001270 -0.276144 32 V 0.010792 -0.144352 33 V 0.030061 -0.154863 34 V 0.044757 -0.118389 35 V 0.083893 -0.235331 36 V 0.111881 -0.148585 37 V 0.123873 -0.198479 38 V 0.133851 -0.196878 39 V 0.157430 -0.230061 40 V 0.164694 -0.216552 41 V 0.169261 -0.171538 42 V 0.174055 -0.205546 43 V 0.176359 -0.223990 44 V 0.182989 -0.226095 45 V 0.190644 -0.240632 46 V 0.195713 -0.245619 47 V 0.199529 -0.257241 48 V 0.204697 -0.250313 49 V 0.207699 -0.124627 50 V 0.209742 -0.209719 51 V 0.213666 -0.151311 52 V 0.215529 -0.228903 53 V 0.218253 -0.228647 54 V 0.221879 -0.191960 55 V 0.229617 -0.122914 56 V 0.233631 -0.106209 57 V 0.265498 -0.030362 Total kinetic energy from orbitals=-3.436848934831D+01 Exact polarizability: 142.008 3.483 102.856 -8.201 -0.303 38.573 Approx polarizability: 106.380 5.825 95.495 -10.280 -0.279 30.854 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 --- -1.2408 -0.6722 -0.0765 0.5324 1.0476 1.2384 Low frequencies --- 46.1125 115.6748 147.1303 Diagonal vibrational polarizability: 36.8702793 35.3858474 54.2170315 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 -- 46.1125 115.6748 147.1303 Red. masses -- 5.4233 4.9232 3.6111 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5099 3.4733 5.3399 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.11 0.06 -0.05 0.21 0.00 0.04 0.03 2 6 0.03 0.01 -0.05 0.04 -0.02 0.16 0.04 -0.02 0.16 3 6 0.00 -0.02 -0.13 0.02 0.00 -0.06 0.00 -0.06 0.09 4 6 -0.02 -0.02 -0.06 0.02 0.00 -0.14 -0.04 -0.05 0.08 5 6 -0.01 0.00 0.10 0.02 -0.01 -0.20 -0.09 0.01 -0.10 6 6 0.02 0.02 0.19 0.04 -0.03 -0.03 -0.07 0.06 -0.17 7 1 0.06 -0.34 -0.25 0.00 -0.20 -0.19 -0.10 -0.26 -0.12 8 1 0.06 0.04 0.17 0.08 -0.07 0.42 0.03 0.07 0.05 9 1 0.05 0.01 -0.12 0.05 -0.03 0.31 0.10 -0.03 0.28 10 6 0.01 -0.09 -0.25 0.01 -0.01 -0.18 -0.01 -0.09 -0.09 11 6 -0.02 -0.01 -0.14 0.06 0.03 0.01 -0.07 -0.10 0.16 12 1 -0.03 0.00 0.16 0.02 0.00 -0.36 -0.15 0.02 -0.19 13 1 0.02 0.04 0.32 0.04 -0.04 -0.06 -0.11 0.11 -0.36 14 1 -0.01 -0.02 -0.20 0.06 0.03 0.00 -0.09 -0.04 0.39 15 8 -0.01 -0.05 -0.15 -0.13 0.12 0.19 0.08 -0.01 -0.04 16 16 -0.09 0.01 0.04 -0.04 0.08 -0.01 0.02 0.02 -0.05 17 8 0.14 0.12 0.29 -0.03 -0.20 0.00 0.09 0.17 0.02 18 1 0.05 -0.01 -0.49 0.02 0.05 -0.36 0.03 -0.03 -0.27 19 1 -0.05 0.05 -0.15 0.23 0.03 0.08 -0.17 -0.32 0.11 4 5 6 A A A Frequencies -- 236.6768 270.8023 296.5274 Red. masses -- 3.8939 4.8892 5.1636 Frc consts -- 0.1285 0.2112 0.2675 IR Inten -- 13.4364 3.2036 19.9641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 -0.12 0.09 0.06 -0.08 0.01 -0.02 0.05 2 6 -0.07 0.00 0.13 0.12 0.03 0.10 -0.02 0.04 -0.01 3 6 -0.04 0.05 0.15 0.05 -0.03 0.05 0.02 0.09 -0.02 4 6 -0.02 0.04 0.14 0.08 -0.03 0.06 0.11 0.08 0.03 5 6 0.01 -0.01 0.13 0.08 0.00 0.10 0.11 0.05 -0.05 6 6 -0.05 -0.04 -0.11 0.09 0.06 -0.09 0.08 -0.02 -0.03 7 1 -0.14 -0.24 -0.12 0.04 -0.37 -0.13 -0.03 0.29 0.00 8 1 -0.13 -0.05 -0.31 0.08 0.07 -0.20 -0.01 -0.07 0.13 9 1 -0.10 0.00 0.24 0.17 0.02 0.20 -0.07 0.05 -0.03 10 6 -0.02 -0.02 -0.08 0.01 -0.06 -0.10 -0.03 0.17 -0.01 11 6 0.02 0.13 -0.09 0.09 0.00 -0.07 -0.03 -0.12 0.13 12 1 0.07 -0.03 0.23 0.05 0.00 0.21 0.15 0.04 -0.10 13 1 -0.05 -0.06 -0.29 0.06 0.09 -0.22 0.10 -0.07 -0.06 14 1 0.11 0.06 -0.31 0.12 -0.06 -0.29 -0.19 -0.02 0.46 15 8 0.04 0.02 -0.07 0.04 -0.10 0.04 0.21 -0.13 -0.16 16 16 0.02 0.05 -0.03 -0.12 -0.01 0.08 -0.15 0.06 -0.01 17 8 0.11 -0.21 0.07 -0.30 0.10 -0.12 -0.07 -0.19 0.08 18 1 0.05 0.04 -0.27 0.07 0.04 -0.41 -0.04 0.14 0.10 19 1 -0.05 0.37 -0.12 0.13 0.21 -0.06 -0.17 -0.49 0.05 7 8 9 A A A Frequencies -- 341.1054 351.4036 431.1400 Red. masses -- 3.8813 4.5236 3.4649 Frc consts -- 0.2661 0.3291 0.3795 IR Inten -- 7.6213 13.0782 39.4369 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.06 0.07 0.01 -0.07 -0.08 0.01 0.06 0.07 2 6 -0.16 0.08 -0.07 0.00 0.02 0.15 0.00 0.03 -0.08 3 6 -0.06 0.18 0.01 0.04 0.11 -0.04 -0.04 -0.05 0.07 4 6 0.03 0.16 0.05 0.06 0.11 -0.06 0.05 -0.07 0.14 5 6 0.07 0.05 -0.10 0.14 0.00 0.15 0.01 0.01 -0.05 6 6 0.00 -0.07 0.01 0.07 -0.07 -0.07 0.04 0.07 -0.03 7 1 0.06 -0.42 -0.12 0.03 0.30 -0.03 -0.23 0.31 0.00 8 1 -0.15 -0.15 0.19 -0.04 -0.11 -0.19 0.02 0.05 0.17 9 1 -0.29 0.10 -0.20 -0.05 0.01 0.42 0.03 0.04 -0.30 10 6 0.03 -0.08 -0.09 0.03 0.12 -0.05 -0.10 0.02 0.00 11 6 -0.01 0.11 0.07 -0.08 -0.06 0.02 0.13 0.03 -0.01 12 1 0.16 0.05 -0.26 0.26 -0.03 0.40 -0.08 0.03 -0.21 13 1 0.04 -0.17 0.02 0.08 -0.12 -0.16 0.02 0.07 -0.12 14 1 -0.13 0.10 -0.01 -0.23 -0.01 0.12 0.20 -0.08 -0.41 15 8 0.08 -0.11 0.07 -0.19 0.00 0.09 0.03 -0.10 0.15 16 16 0.05 -0.11 0.03 -0.06 -0.11 -0.11 -0.09 -0.03 -0.13 17 8 -0.02 0.07 -0.05 0.08 0.11 0.05 0.08 0.03 0.06 18 1 0.23 0.00 -0.37 0.11 0.05 0.15 -0.09 -0.06 0.27 19 1 -0.01 0.12 0.07 0.01 -0.23 0.06 0.18 0.41 0.01 10 11 12 A A A Frequencies -- 445.6453 468.5984 558.3356 Red. masses -- 3.0383 3.5941 4.0364 Frc consts -- 0.3555 0.4650 0.7414 IR Inten -- 9.9132 0.2462 5.8684 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.13 0.14 -0.10 0.14 -0.03 0.09 0.10 2 6 0.04 0.03 -0.02 0.08 -0.01 -0.14 -0.09 0.15 -0.06 3 6 0.06 0.01 0.26 0.10 0.02 0.02 -0.15 -0.01 0.09 4 6 0.02 0.02 0.06 -0.05 0.03 0.22 0.08 -0.04 -0.07 5 6 0.03 -0.03 -0.15 -0.01 -0.08 0.04 0.13 -0.05 0.07 6 6 0.08 -0.04 0.16 -0.01 -0.07 -0.14 0.19 0.07 -0.11 7 1 -0.17 -0.21 -0.05 0.11 0.06 0.00 -0.20 -0.34 0.05 8 1 0.00 -0.02 -0.42 0.19 -0.10 0.43 -0.11 -0.07 0.28 9 1 -0.01 0.04 -0.21 -0.02 0.02 -0.43 -0.04 0.15 -0.26 10 6 0.02 0.00 0.01 0.09 0.06 -0.01 -0.12 -0.15 0.10 11 6 -0.06 -0.04 -0.02 -0.13 0.03 -0.01 0.03 -0.11 -0.06 12 1 0.01 -0.01 -0.49 0.05 -0.08 -0.04 0.08 -0.04 0.24 13 1 0.11 -0.05 0.42 -0.08 0.02 -0.45 0.18 0.02 -0.30 14 1 -0.07 -0.02 0.05 -0.03 0.00 -0.08 0.02 -0.04 0.22 15 8 -0.10 0.04 -0.03 -0.11 0.07 -0.08 -0.08 0.13 -0.07 16 16 -0.04 0.01 -0.03 -0.01 0.00 0.02 0.02 -0.01 0.01 17 8 0.00 0.01 0.01 -0.03 0.01 -0.01 0.02 -0.02 0.00 18 1 0.11 0.07 -0.21 0.07 0.07 -0.02 -0.07 -0.09 -0.07 19 1 -0.08 -0.11 -0.03 -0.27 0.15 -0.07 0.05 -0.36 -0.05 13 14 15 A A A Frequencies -- 578.4840 643.5095 692.1766 Red. masses -- 5.4952 7.7026 4.5211 Frc consts -- 1.0835 1.8793 1.2762 IR Inten -- 5.6425 72.1516 23.6896 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.02 -0.08 -0.05 0.03 -0.03 -0.09 0.08 -0.03 2 6 0.08 0.25 0.06 0.00 -0.06 0.05 -0.06 0.02 0.08 3 6 -0.14 0.02 -0.13 0.00 -0.02 -0.10 -0.08 -0.01 -0.21 4 6 -0.18 0.03 -0.01 0.05 -0.04 0.16 0.06 -0.06 0.28 5 6 -0.05 -0.28 -0.05 0.00 0.03 -0.05 0.05 -0.04 -0.06 6 6 0.17 -0.06 0.01 0.00 0.03 0.05 0.14 0.04 0.05 7 1 -0.04 0.10 0.06 0.12 0.20 -0.01 0.14 0.22 -0.03 8 1 0.11 -0.15 -0.10 -0.04 0.07 -0.17 -0.16 -0.01 -0.18 9 1 0.11 0.22 0.33 0.05 -0.07 0.15 0.03 0.00 0.30 10 6 -0.09 -0.11 0.04 -0.02 0.01 -0.08 -0.08 0.10 -0.11 11 6 -0.09 0.19 0.11 0.13 0.11 0.06 -0.06 -0.14 -0.04 12 1 -0.01 -0.27 0.00 -0.06 0.05 -0.32 -0.07 0.00 -0.50 13 1 0.09 0.15 0.20 0.01 -0.01 0.08 0.16 -0.02 0.03 14 1 -0.09 0.17 0.03 0.46 0.12 0.31 0.07 -0.20 -0.21 15 8 0.09 -0.02 0.01 0.13 0.44 -0.12 -0.12 -0.06 -0.03 16 16 -0.02 0.00 -0.02 -0.09 -0.25 0.01 0.10 0.03 0.07 17 8 0.01 -0.01 0.01 -0.07 -0.02 0.05 0.01 0.00 -0.03 18 1 -0.11 -0.16 0.24 0.03 -0.09 0.17 -0.25 0.04 0.05 19 1 -0.15 0.26 0.07 0.00 0.09 0.00 -0.21 0.08 -0.10 16 17 18 A A A Frequencies -- 742.8462 798.3954 831.0097 Red. masses -- 4.8023 1.2224 5.2351 Frc consts -- 1.5613 0.4591 2.1300 IR Inten -- 26.7647 49.9552 8.1554 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.03 0.02 -0.01 0.06 -0.22 0.17 0.06 2 6 0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 -0.27 0.01 3 6 -0.01 -0.03 0.14 -0.01 0.00 -0.02 0.10 -0.08 0.06 4 6 -0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 0.02 -0.08 5 6 -0.08 -0.12 0.03 0.00 0.00 0.05 0.06 -0.15 -0.03 6 6 0.01 0.01 -0.01 -0.01 -0.01 0.06 0.27 0.12 -0.04 7 1 -0.25 0.05 -0.16 0.04 0.15 0.00 0.09 0.19 -0.03 8 1 0.02 0.01 -0.08 -0.06 0.03 -0.54 -0.23 0.13 -0.05 9 1 -0.01 0.06 -0.35 -0.06 0.04 -0.40 0.12 -0.25 -0.28 10 6 -0.20 0.37 -0.16 0.01 -0.05 -0.03 0.11 0.00 -0.05 11 6 0.02 0.00 -0.01 0.01 0.01 -0.02 -0.14 0.19 0.09 12 1 -0.14 -0.11 0.14 -0.03 0.02 -0.34 -0.02 -0.14 0.22 13 1 -0.07 0.15 -0.11 -0.08 0.04 -0.55 0.31 -0.02 -0.02 14 1 0.02 0.02 0.08 -0.07 0.05 0.08 -0.21 0.18 0.04 15 8 0.06 -0.01 0.02 0.01 -0.01 0.01 0.01 -0.03 -0.01 16 16 0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 0.01 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 18 1 -0.20 0.39 -0.39 -0.01 -0.11 0.18 0.07 -0.05 0.12 19 1 0.13 -0.08 0.04 0.05 -0.10 0.01 -0.20 0.20 0.05 19 20 21 A A A Frequencies -- 862.7660 881.2957 902.3445 Red. masses -- 1.7940 2.9494 1.4701 Frc consts -- 0.7868 1.3496 0.7053 IR Inten -- 82.8612 5.0300 11.7254 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.02 -0.09 0.02 0.02 -0.03 0.02 -0.06 2 6 -0.01 -0.01 -0.03 -0.06 0.14 0.06 -0.03 0.01 -0.09 3 6 0.00 0.03 -0.08 0.01 0.10 0.04 0.02 0.00 0.07 4 6 -0.02 -0.03 -0.01 -0.06 -0.07 0.00 -0.02 0.00 -0.02 5 6 -0.02 -0.07 0.03 -0.08 -0.16 -0.04 -0.02 -0.05 0.10 6 6 0.03 0.02 0.05 -0.02 0.01 -0.03 0.01 0.00 0.04 7 1 0.21 -0.51 0.11 0.24 0.27 -0.02 -0.08 0.19 -0.05 8 1 -0.05 0.03 -0.15 -0.18 -0.09 -0.04 0.01 -0.03 0.41 9 1 0.01 -0.02 0.19 -0.23 0.17 -0.21 0.06 -0.03 0.54 10 6 0.05 0.09 0.17 0.22 0.02 -0.06 0.04 -0.01 -0.06 11 6 0.01 -0.02 0.02 0.08 -0.15 -0.02 0.03 0.02 -0.04 12 1 -0.11 -0.04 -0.25 -0.18 -0.15 0.27 -0.11 -0.01 -0.53 13 1 -0.03 0.07 -0.35 -0.03 0.07 0.20 -0.04 0.05 -0.24 14 1 0.08 -0.05 -0.07 0.30 -0.19 -0.10 -0.09 0.07 0.13 15 8 0.01 0.00 0.01 0.02 0.02 0.01 0.01 -0.01 0.01 16 16 -0.03 -0.01 -0.04 -0.02 0.02 0.00 0.00 0.00 0.01 17 8 0.04 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 18 1 0.07 0.29 -0.49 0.42 -0.06 0.17 0.11 -0.07 0.13 19 1 0.03 0.07 0.03 0.10 0.00 -0.01 0.09 -0.18 0.00 22 23 24 A A A Frequencies -- 949.1274 971.6052 984.8582 Red. masses -- 1.5611 1.7184 1.7034 Frc consts -- 0.8286 0.9558 0.9735 IR Inten -- 8.7974 6.7491 0.6992 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.05 -0.01 -0.01 -0.09 -0.02 0.02 -0.14 2 6 0.00 0.02 -0.11 0.02 0.00 0.08 0.01 -0.01 0.08 3 6 0.00 0.01 0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 4 6 -0.01 -0.01 -0.04 -0.01 -0.01 -0.11 0.01 0.00 0.05 5 6 0.02 0.04 -0.08 0.05 0.04 0.09 -0.02 0.00 -0.10 6 6 0.01 0.00 0.09 0.01 0.01 0.00 0.01 -0.01 0.15 7 1 -0.17 0.11 -0.05 -0.01 0.00 0.00 0.07 -0.03 0.02 8 1 -0.03 0.00 -0.24 0.05 -0.05 0.43 0.07 -0.03 0.55 9 1 0.03 -0.02 0.47 -0.07 0.03 -0.35 -0.02 0.02 -0.28 10 6 -0.01 -0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 11 6 -0.05 -0.06 0.07 -0.08 -0.08 0.10 0.03 0.02 -0.03 12 1 0.08 0.01 0.37 -0.01 0.06 -0.40 0.04 -0.03 0.40 13 1 -0.03 -0.02 -0.46 0.04 -0.07 -0.03 -0.08 0.06 -0.57 14 1 0.20 -0.16 -0.24 0.24 -0.21 -0.33 -0.07 0.06 0.10 15 8 0.01 0.02 -0.02 0.02 0.03 -0.02 -0.01 -0.01 0.01 16 16 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 0.00 18 1 0.08 -0.05 0.08 -0.01 -0.01 0.02 -0.04 0.01 -0.02 19 1 -0.13 0.33 0.02 -0.13 0.46 0.05 0.03 -0.14 -0.02 25 26 27 A A A Frequencies -- 1048.2145 1067.9595 1084.7044 Red. masses -- 1.8486 6.4605 2.4112 Frc consts -- 1.1967 4.3414 1.6715 IR Inten -- 79.4883 150.7961 78.5734 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.01 0.03 0.11 0.01 -0.02 -0.03 0.00 2 6 -0.08 0.04 -0.01 -0.11 0.03 0.02 0.03 0.05 -0.01 3 6 0.05 -0.08 0.06 0.08 -0.10 -0.02 -0.02 0.00 0.06 4 6 0.04 0.06 -0.01 0.07 0.11 0.02 -0.02 -0.06 -0.04 5 6 -0.06 0.02 0.00 -0.12 -0.01 0.01 0.04 0.01 0.01 6 6 0.02 -0.07 -0.01 0.03 -0.11 -0.01 -0.03 0.03 0.01 7 1 0.65 0.06 0.12 0.10 -0.11 0.03 0.59 0.06 0.11 8 1 -0.13 -0.15 0.00 -0.19 -0.19 0.00 0.00 0.00 0.01 9 1 0.09 0.02 0.08 0.21 0.00 -0.04 -0.11 0.05 0.07 10 6 0.01 -0.02 -0.03 0.04 -0.01 0.03 0.03 -0.01 -0.03 11 6 -0.06 -0.04 -0.02 -0.03 -0.06 -0.01 0.16 0.10 0.13 12 1 0.15 -0.01 0.02 0.24 -0.06 0.00 -0.08 0.03 -0.01 13 1 -0.03 0.05 0.00 -0.11 0.20 0.03 0.03 -0.11 -0.02 14 1 -0.10 -0.04 -0.15 -0.36 -0.05 -0.34 0.33 0.05 0.23 15 8 0.04 0.03 0.02 0.04 0.04 0.01 -0.13 -0.08 -0.09 16 16 -0.05 -0.01 0.03 0.15 0.00 -0.15 0.03 0.00 -0.03 17 8 0.09 0.00 -0.07 -0.33 0.00 0.29 -0.05 0.00 0.05 18 1 -0.60 0.03 -0.04 -0.20 0.03 -0.10 -0.52 0.04 -0.06 19 1 0.09 0.09 0.04 0.29 0.03 0.12 -0.20 0.01 -0.04 28 29 30 A A A Frequencies -- 1104.0019 1131.4113 1150.4959 Red. masses -- 2.5047 1.3010 1.4230 Frc consts -- 1.7987 0.9812 1.1098 IR Inten -- 7.1240 20.6030 8.4027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.01 -0.01 0.03 0.00 -0.08 0.06 0.01 2 6 0.08 -0.03 -0.03 -0.01 0.01 0.00 0.06 0.04 -0.01 3 6 -0.02 0.11 0.05 0.01 -0.01 0.00 -0.02 0.03 0.01 4 6 -0.07 -0.07 0.02 -0.01 0.02 -0.02 -0.03 0.01 0.01 5 6 0.08 0.00 -0.02 -0.01 0.00 0.00 0.05 -0.08 -0.01 6 6 0.02 0.12 0.01 -0.01 -0.02 0.00 -0.09 -0.03 0.01 7 1 0.50 -0.01 0.11 0.04 -0.03 0.01 0.12 -0.02 0.03 8 1 0.15 0.12 0.00 -0.03 -0.01 0.00 0.27 0.51 0.00 9 1 -0.43 0.02 0.11 0.13 0.00 -0.02 0.40 0.00 -0.04 10 6 -0.04 -0.03 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.01 11 6 -0.12 -0.04 -0.12 -0.03 -0.01 -0.09 -0.01 -0.02 0.00 12 1 -0.39 0.06 0.07 0.18 -0.02 -0.03 0.46 -0.13 -0.06 13 1 0.12 -0.14 -0.02 0.01 -0.05 -0.01 0.08 -0.41 -0.03 14 1 -0.21 0.02 -0.04 0.48 0.01 0.34 -0.07 -0.02 -0.08 15 8 0.10 0.04 0.09 0.04 -0.01 0.09 0.01 0.01 0.00 16 16 0.02 0.00 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 17 8 -0.05 0.00 0.05 -0.02 0.00 0.02 0.00 0.00 0.00 18 1 -0.34 -0.01 0.03 0.00 0.01 -0.01 -0.03 -0.01 0.03 19 1 0.09 -0.10 -0.01 -0.68 -0.01 -0.34 0.15 -0.03 0.07 31 32 33 A A A Frequencies -- 1156.8540 1199.9614 1236.7532 Red. masses -- 1.4209 1.1319 1.2289 Frc consts -- 1.1204 0.9602 1.1075 IR Inten -- 9.0937 54.9033 25.9451 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 -0.01 0.01 0.00 -0.03 -0.05 0.00 2 6 -0.03 -0.09 0.00 0.01 0.01 0.01 0.04 -0.01 -0.01 3 6 0.02 0.07 0.01 0.02 0.00 -0.02 -0.06 0.02 0.02 4 6 0.00 0.09 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.00 5 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.07 0.00 -0.01 6 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 0.04 0.01 7 1 0.02 -0.08 0.01 -0.37 0.57 -0.02 0.26 0.33 0.09 8 1 0.29 0.37 -0.01 0.04 0.08 0.00 -0.20 -0.28 0.01 9 1 -0.40 -0.04 0.05 -0.20 0.03 0.00 0.37 -0.05 -0.04 10 6 -0.05 -0.03 0.00 0.06 -0.06 0.04 -0.03 -0.02 0.01 11 6 0.04 -0.05 0.01 0.00 -0.01 -0.01 -0.03 0.01 -0.01 12 1 0.32 -0.10 -0.05 0.05 -0.01 -0.01 0.30 -0.02 -0.04 13 1 -0.23 0.59 0.07 0.03 -0.08 -0.01 -0.22 0.50 0.06 14 1 0.15 -0.07 -0.03 -0.01 0.01 0.03 -0.03 0.01 0.02 15 8 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.14 -0.06 0.10 -0.34 0.19 -0.56 0.26 0.07 -0.26 19 1 -0.03 0.00 -0.02 0.00 0.02 -0.01 0.06 0.00 0.03 34 35 36 A A A Frequencies -- 1245.9284 1265.1792 1268.5779 Red. masses -- 1.2917 1.2151 1.1298 Frc consts -- 1.1814 1.1459 1.0713 IR Inten -- 29.7813 18.1782 26.2174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.00 2 6 0.08 -0.01 -0.01 0.02 0.02 0.00 0.01 0.02 0.00 3 6 0.06 0.05 -0.02 -0.01 0.02 0.00 -0.01 -0.01 0.00 4 6 -0.08 0.02 0.02 0.03 -0.02 -0.02 0.01 -0.02 -0.01 5 6 0.01 -0.01 0.00 0.04 -0.03 0.00 0.03 -0.01 0.00 6 6 -0.01 0.05 0.00 -0.04 0.00 0.01 -0.02 0.00 0.00 7 1 -0.31 -0.26 -0.09 -0.18 -0.11 -0.06 -0.10 -0.13 -0.04 8 1 -0.34 -0.42 0.01 -0.05 -0.03 0.00 -0.02 -0.01 0.00 9 1 0.07 -0.01 -0.01 0.17 0.00 -0.03 -0.01 0.02 0.00 10 6 0.02 0.00 0.00 0.05 0.01 -0.01 0.04 0.02 -0.01 11 6 -0.01 -0.01 -0.02 0.05 0.01 0.04 0.04 -0.06 -0.03 12 1 0.29 -0.04 -0.04 -0.13 -0.01 0.00 0.04 -0.02 0.00 13 1 0.00 0.01 0.00 -0.12 0.20 0.02 -0.07 0.12 0.02 14 1 0.27 -0.05 0.05 -0.39 -0.03 -0.47 -0.45 0.17 0.48 15 8 0.00 -0.01 0.00 0.02 0.03 0.02 0.00 0.00 0.00 16 16 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.45 -0.04 0.21 -0.28 -0.01 0.09 -0.14 -0.01 0.10 19 1 0.27 -0.11 0.10 -0.50 -0.27 -0.21 -0.06 0.67 -0.03 37 38 39 A A A Frequencies -- 1272.8850 1294.1463 1354.1173 Red. masses -- 1.8492 1.5700 4.1436 Frc consts -- 1.7653 1.5492 4.4765 IR Inten -- 24.4757 39.6137 5.3499 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.02 0.03 0.00 -0.12 0.15 0.02 2 6 0.00 -0.06 0.00 0.05 -0.03 -0.01 0.14 0.09 -0.01 3 6 0.04 0.12 0.00 0.05 0.00 0.00 0.25 0.04 -0.04 4 6 -0.05 0.16 0.01 -0.09 0.03 0.00 0.20 -0.03 -0.02 5 6 -0.02 -0.04 0.00 -0.06 0.01 0.01 0.08 -0.15 -0.02 6 6 0.02 -0.01 0.00 0.01 0.05 0.00 -0.16 -0.09 0.01 7 1 0.05 0.14 0.04 0.19 0.09 0.07 0.05 0.03 0.05 8 1 -0.01 -0.04 0.00 -0.21 -0.28 0.01 -0.34 -0.17 0.03 9 1 0.65 -0.12 -0.09 -0.34 0.01 0.04 -0.44 0.15 0.07 10 6 -0.09 -0.06 0.01 -0.10 -0.02 0.01 -0.20 -0.07 0.02 11 6 0.09 -0.09 0.00 0.12 -0.05 0.02 -0.09 0.06 0.02 12 1 -0.63 0.05 0.08 0.39 -0.04 -0.05 -0.47 -0.08 0.05 13 1 0.05 -0.08 -0.01 0.17 -0.33 -0.04 -0.23 0.09 0.03 14 1 0.04 -0.03 0.08 -0.40 0.02 -0.16 0.07 0.03 0.07 15 8 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.02 -0.01 -0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 18 1 -0.07 0.00 -0.10 0.30 -0.01 -0.08 0.17 -0.05 -0.03 19 1 0.00 0.14 -0.02 -0.27 0.01 -0.13 -0.01 0.09 0.03 40 41 42 A A A Frequencies -- 1490.1698 1532.3241 1638.7825 Red. masses -- 4.9345 5.0439 10.4077 Frc consts -- 6.4560 6.9777 16.4683 IR Inten -- 14.7483 38.9000 4.0169 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.13 -0.02 -0.01 0.19 0.01 0.06 0.33 0.01 2 6 -0.04 -0.18 -0.01 0.21 -0.07 -0.03 0.13 -0.19 -0.03 3 6 -0.23 0.11 0.04 -0.25 -0.20 0.03 -0.13 0.47 0.05 4 6 0.26 0.04 -0.03 -0.16 0.23 0.03 -0.04 -0.38 -0.02 5 6 -0.03 -0.18 -0.01 0.21 0.02 -0.02 -0.15 0.21 0.03 6 6 -0.19 0.17 0.03 -0.06 -0.18 -0.01 0.16 -0.45 -0.05 7 1 0.01 0.04 0.00 0.08 0.01 0.02 -0.03 0.04 -0.01 8 1 -0.23 -0.47 0.00 -0.20 -0.13 0.02 -0.11 -0.02 0.01 9 1 -0.04 -0.15 0.00 -0.49 0.01 0.06 -0.02 -0.08 0.00 10 6 0.08 0.00 -0.01 0.09 0.06 -0.01 0.01 -0.03 -0.01 11 6 -0.07 0.02 0.01 0.04 -0.06 -0.02 0.00 0.03 0.00 12 1 0.04 -0.16 -0.01 -0.46 0.10 0.06 0.10 0.09 0.00 13 1 0.13 -0.52 -0.05 -0.16 0.15 0.03 -0.06 0.12 0.02 14 1 0.07 -0.01 0.04 0.15 -0.05 -0.03 -0.17 0.03 0.02 15 8 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 0.01 0.00 0.13 0.03 -0.03 -0.23 0.01 0.04 19 1 -0.02 0.08 0.00 0.08 -0.06 0.03 -0.04 0.00 -0.02 43 44 45 A A A Frequencies -- 1649.9154 2652.8997 2655.3151 Red. masses -- 10.9555 1.0842 1.0856 Frc consts -- 17.5715 4.4959 4.5099 IR Inten -- 16.8020 68.4375 87.0423 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 -0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 -0.02 -0.03 -0.16 -0.08 0.72 0.07 0.03 -0.31 8 1 -0.01 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 -0.06 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.03 -0.01 0.01 0.01 -0.04 -0.07 0.00 0.02 0.03 11 6 0.03 0.00 -0.01 -0.01 -0.02 0.03 -0.03 -0.04 0.06 12 1 -0.13 0.04 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 -0.08 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.12 0.02 -0.01 0.04 0.22 -0.04 0.09 0.52 -0.10 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.02 0.04 0.51 0.15 -0.02 -0.22 -0.07 19 1 0.02 -0.07 0.02 0.12 -0.01 -0.30 0.28 -0.01 -0.68 46 47 48 A A A Frequencies -- 2719.9708 2734.2399 2747.4224 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5588 4.6263 4.7569 IR Inten -- 60.5453 89.7905 14.0052 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 0.03 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 7 1 0.01 0.00 -0.04 -0.12 -0.03 0.57 0.01 0.00 -0.03 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.45 -0.33 -0.08 9 1 0.00 0.00 0.00 0.01 0.12 0.01 0.04 0.34 0.02 10 6 0.00 0.00 0.00 0.01 0.06 -0.02 0.00 0.00 0.00 11 6 0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.06 0.00 0.00 -0.01 0.00 0.07 0.52 0.02 13 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.48 -0.21 0.04 14 1 0.15 0.76 -0.19 0.01 0.05 -0.01 0.01 0.03 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.06 0.02 -0.04 -0.74 -0.27 0.00 0.05 0.02 19 1 -0.22 -0.03 0.54 -0.02 0.00 0.04 -0.01 0.00 0.02 49 50 51 A A A Frequencies -- 2752.0929 2757.7861 2766.7535 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8024 4.8670 IR Inten -- 64.7570 213.1683 135.8599 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.01 0.01 -0.01 0.00 -0.03 0.03 0.01 2 6 0.01 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 3 6 0.00 0.00 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 0.00 0.00 5 6 -0.01 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 7 1 -0.01 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 0.04 8 1 -0.48 0.36 0.09 -0.15 0.11 0.03 0.41 -0.31 -0.07 9 1 -0.04 -0.32 -0.02 0.08 0.71 0.04 -0.06 -0.48 -0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.09 0.69 0.03 0.04 0.31 0.01 0.04 0.35 0.01 13 1 -0.15 -0.07 0.01 0.53 0.23 -0.05 0.54 0.23 -0.05 14 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 -0.06 -0.02 19 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.066312621.079653181.33278 X 0.99998 -0.00026 -0.00616 Y 0.00031 0.99996 0.00942 Z 0.00616 -0.00943 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42551 0.68855 0.56729 Zero-point vibrational energy 356047.1 (Joules/Mol) 85.09731 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.35 166.43 211.69 340.52 389.62 (Kelvin) 426.64 490.77 505.59 620.31 641.18 674.21 803.32 832.31 925.87 995.89 1068.79 1148.71 1195.64 1241.33 1267.99 1298.27 1365.58 1397.92 1416.99 1508.15 1536.55 1560.65 1588.41 1627.85 1655.30 1664.45 1726.47 1779.41 1792.61 1820.31 1825.20 1831.40 1861.99 1948.27 2144.02 2204.67 2357.84 2373.86 3816.93 3820.40 3913.43 3933.96 3952.92 3959.64 3967.83 3980.74 Zero-point correction= 0.135611 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100422 Sum of electronic and zero-point Energies= 0.056643 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066976 Sum of electronic and thermal Free Energies= 0.021454 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.810 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.211 30.579 24.338 Vibration 1 0.595 1.979 4.978 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.674 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.371 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.121 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.644745D-46 -46.190612 -106.357814 Total V=0 0.153488D+17 16.186073 37.269811 Vib (Bot) 0.844651D-60 -60.073323 -138.323937 Vib (Bot) 1 0.448464D+01 0.651728 1.500659 Vib (Bot) 2 0.176839D+01 0.247579 0.570072 Vib (Bot) 3 0.137929D+01 0.139656 0.321569 Vib (Bot) 4 0.829722D+00 -0.081067 -0.186664 Vib (Bot) 5 0.713371D+00 -0.146685 -0.337754 Vib (Bot) 6 0.642594D+00 -0.192063 -0.442242 Vib (Bot) 7 0.543982D+00 -0.264415 -0.608839 Vib (Bot) 8 0.524557D+00 -0.280207 -0.645201 Vib (Bot) 9 0.403775D+00 -0.393860 -0.906896 Vib (Bot) 10 0.386163D+00 -0.413229 -0.951495 Vib (Bot) 11 0.360380D+00 -0.443240 -1.020598 Vib (Bot) 12 0.278819D+00 -0.554678 -1.277194 Vib (Bot) 13 0.263816D+00 -0.578698 -1.332502 Vib (V=0) 0.201077D+03 2.303362 5.303687 Vib (V=0) 1 0.501243D+01 0.700048 1.611920 Vib (V=0) 2 0.233772D+01 0.368793 0.849177 Vib (V=0) 3 0.196712D+01 0.293831 0.676571 Vib (V=0) 4 0.146873D+01 0.166942 0.384399 Vib (V=0) 5 0.137115D+01 0.137084 0.315648 Vib (V=0) 6 0.131420D+01 0.118663 0.273231 Vib (V=0) 7 0.123886D+01 0.093023 0.214193 Vib (V=0) 8 0.122468D+01 0.088022 0.202679 Vib (V=0) 9 0.114268D+01 0.057924 0.133374 Vib (V=0) 10 0.113176D+01 0.053755 0.123775 Vib (V=0) 11 0.111634D+01 0.047796 0.110054 Vib (V=0) 12 0.107249D+01 0.030391 0.069979 Vib (V=0) 13 0.106533D+01 0.027485 0.063285 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891655D+06 5.950197 13.700835 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006006 0.000005386 0.000001339 2 6 -0.000008030 0.000004076 -0.000003073 3 6 0.000007984 -0.000009650 -0.000003786 4 6 -0.000001239 0.000003929 0.000003381 5 6 -0.000010905 0.000005316 -0.000000231 6 6 0.000005480 -0.000006543 -0.000003565 7 1 -0.000003339 0.000011686 -0.000005669 8 1 -0.000000043 -0.000001028 -0.000001506 9 1 0.000000089 -0.000002266 0.000001686 10 6 -0.000008266 -0.000020601 0.000013867 11 6 0.000002921 -0.000006699 0.000000373 12 1 0.000001678 -0.000000655 0.000000118 13 1 -0.000000517 0.000000972 0.000001741 14 1 0.000001749 0.000000673 0.000002929 15 8 0.000001490 0.000023958 -0.000003512 16 16 -0.000018240 -0.000024794 0.000015895 17 8 0.000018205 0.000005982 -0.000014736 18 1 0.000005945 0.000008869 -0.000004556 19 1 -0.000000966 0.000001390 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024794 RMS 0.000008430 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023367 RMS 0.000004064 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 --- 0.00110 0.00603 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04167 0.04467 Eigenvalues --- 0.06088 0.07071 0.08311 0.08370 0.08940 Eigenvalues --- 0.09099 0.10927 0.11037 0.11094 0.11840 Eigenvalues --- 0.14164 0.14529 0.15188 0.15632 0.16197 Eigenvalues --- 0.16384 0.19372 0.21236 0.24580 0.25086 Eigenvalues --- 0.25230 0.25794 0.26356 0.26461 0.27383 Eigenvalues --- 0.27934 0.28123 0.33880 0.38441 0.40296 Eigenvalues --- 0.48156 0.49198 0.52694 0.53114 0.53612 Eigenvalues --- 0.68713 Angle between quadratic step and forces= 76.32 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042817 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63721 0.00001 0.00000 0.00004 0.00004 2.63724 R2 2.64472 0.00000 0.00000 -0.00003 -0.00003 2.64469 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65595 0.00000 0.00000 -0.00005 -0.00005 2.65590 R5 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66174 0.00001 0.00000 0.00004 0.00004 2.66178 R7 2.80358 0.00000 0.00000 0.00001 0.00001 2.80359 R8 2.64722 0.00000 0.00000 -0.00004 -0.00004 2.64719 R9 2.83889 0.00000 0.00000 -0.00001 -0.00001 2.83888 R10 2.63821 0.00001 0.00000 0.00004 0.00004 2.63825 R11 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.10318 -0.00001 0.00000 -0.00004 -0.00004 2.10314 R14 3.47981 0.00000 0.00000 0.00004 0.00004 3.47985 R15 2.08989 -0.00001 0.00000 -0.00005 -0.00005 2.08984 R16 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 R17 2.70755 0.00000 0.00000 0.00000 0.00000 2.70755 R18 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 R19 3.17295 0.00002 0.00000 0.00019 0.00019 3.17314 R20 2.76843 -0.00002 0.00000 -0.00006 -0.00006 2.76838 A1 2.09814 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09226 0.00000 0.00000 -0.00002 -0.00002 2.09224 A3 2.09278 0.00000 0.00000 0.00002 0.00002 2.09280 A4 2.09962 0.00000 0.00000 -0.00001 -0.00001 2.09960 A5 2.08988 0.00000 0.00000 -0.00001 -0.00001 2.08987 A6 2.09366 0.00000 0.00000 0.00002 0.00002 2.09368 A7 2.08224 0.00000 0.00000 0.00001 0.00001 2.08226 A8 2.09648 0.00000 0.00000 0.00012 0.00012 2.09660 A9 2.10404 0.00000 0.00000 -0.00013 -0.00013 2.10391 A10 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A11 2.08064 0.00000 0.00000 -0.00006 -0.00006 2.08057 A12 2.10679 -0.00001 0.00000 0.00005 0.00005 2.10684 A13 2.09845 0.00000 0.00000 -0.00001 -0.00001 2.09843 A14 2.09331 0.00000 0.00000 0.00004 0.00004 2.09334 A15 2.09143 0.00000 0.00000 -0.00002 -0.00002 2.09141 A16 2.09265 0.00000 0.00000 0.00001 0.00001 2.09265 A17 2.09526 0.00000 0.00000 0.00002 0.00002 2.09528 A18 2.09526 0.00000 0.00000 -0.00003 -0.00003 2.09523 A19 1.91811 0.00000 0.00000 0.00005 0.00005 1.91816 A20 1.98135 0.00000 0.00000 -0.00018 -0.00018 1.98117 A21 1.96186 0.00000 0.00000 -0.00001 -0.00001 1.96184 A22 1.89518 0.00000 0.00000 -0.00007 -0.00007 1.89511 A23 1.82812 0.00001 0.00000 0.00017 0.00017 1.82830 A24 1.87174 0.00000 0.00000 0.00006 0.00006 1.87180 A25 1.97787 0.00000 0.00000 0.00000 0.00000 1.97787 A26 1.90109 0.00000 0.00000 -0.00004 -0.00004 1.90105 A27 1.96472 0.00000 0.00000 0.00004 0.00004 1.96476 A28 1.79462 0.00000 0.00000 0.00004 0.00004 1.79466 A29 1.90228 0.00000 0.00000 -0.00004 -0.00004 1.90223 A30 1.91529 0.00000 0.00000 0.00001 0.00001 1.91530 A31 2.08424 -0.00001 0.00000 -0.00010 -0.00010 2.08414 A32 1.77646 0.00000 0.00000 -0.00001 -0.00001 1.77646 A33 1.80185 0.00000 0.00000 0.00003 0.00003 1.80188 A34 1.91221 -0.00001 0.00000 -0.00016 -0.00016 1.91205 D1 -0.00438 0.00000 0.00000 0.00002 0.00002 -0.00436 D2 -3.13730 0.00000 0.00000 0.00006 0.00006 -3.13724 D3 3.13570 0.00000 0.00000 0.00004 0.00004 3.13574 D4 0.00278 0.00000 0.00000 0.00008 0.00008 0.00286 D5 -0.01085 0.00000 0.00000 -0.00002 -0.00002 -0.01087 D6 3.13670 0.00000 0.00000 -0.00005 -0.00005 3.13665 D7 3.13226 0.00000 0.00000 -0.00005 -0.00005 3.13221 D8 -0.00338 0.00000 0.00000 -0.00007 -0.00007 -0.00345 D9 0.01700 0.00000 0.00000 0.00000 0.00000 0.01700 D10 -3.09350 0.00000 0.00000 -0.00006 -0.00006 -3.09356 D11 -3.13329 0.00000 0.00000 -0.00004 -0.00004 -3.13333 D12 0.03940 0.00000 0.00000 -0.00010 -0.00010 0.03930 D13 -0.01454 0.00000 0.00000 -0.00002 -0.00002 -0.01456 D14 3.08818 0.00000 0.00000 -0.00013 -0.00013 3.08805 D15 3.09582 0.00000 0.00000 0.00005 0.00005 3.09587 D16 -0.08465 0.00000 0.00000 -0.00006 -0.00006 -0.08471 D17 1.69129 0.00001 0.00000 0.00089 0.00089 1.69218 D18 -2.46574 0.00000 0.00000 0.00072 0.00072 -2.46502 D19 -0.33734 0.00000 0.00000 0.00065 0.00065 -0.33669 D20 -1.41882 0.00001 0.00000 0.00082 0.00082 -1.41800 D21 0.70734 0.00000 0.00000 0.00065 0.00065 0.70799 D22 2.83574 0.00000 0.00000 0.00058 0.00058 2.83632 D23 -0.00052 0.00000 0.00000 0.00001 0.00001 -0.00051 D24 3.13885 0.00000 0.00000 0.00001 0.00001 3.13886 D25 -3.10265 0.00000 0.00000 0.00013 0.00013 -3.10252 D26 0.03672 0.00000 0.00000 0.00013 0.00013 0.03685 D27 -2.82557 0.00000 0.00000 -0.00040 -0.00040 -2.82597 D28 -0.83960 0.00000 0.00000 -0.00037 -0.00037 -0.83997 D29 1.28879 0.00000 0.00000 -0.00037 -0.00037 1.28842 D30 0.27688 0.00000 0.00000 -0.00051 -0.00051 0.27637 D31 2.26285 0.00000 0.00000 -0.00049 -0.00049 2.26237 D32 -1.89194 0.00000 0.00000 -0.00048 -0.00048 -1.89243 D33 0.01328 0.00000 0.00000 0.00001 0.00001 0.01328 D34 -3.13427 0.00000 0.00000 0.00003 0.00003 -3.13424 D35 -3.12610 0.00000 0.00000 0.00001 0.00001 -3.12609 D36 0.00954 0.00000 0.00000 0.00003 0.00003 0.00957 D37 -0.41506 0.00000 0.00000 -0.00081 -0.00081 -0.41588 D38 -2.39786 0.00000 0.00000 -0.00065 -0.00065 -2.39850 D39 1.72381 0.00000 0.00000 -0.00091 -0.00091 1.72290 D40 -0.25898 0.00000 0.00000 -0.00075 -0.00075 -0.25973 D41 -2.59283 0.00000 0.00000 -0.00072 -0.00072 -2.59355 D42 1.70756 0.00001 0.00000 -0.00055 -0.00055 1.70701 D43 1.10372 0.00000 0.00000 -0.00002 -0.00002 1.10369 D44 -3.07662 0.00000 0.00000 -0.00002 -0.00002 -3.07664 D45 -1.05436 0.00000 0.00000 -0.00005 -0.00005 -1.05441 D46 -0.46622 0.00000 0.00000 0.00055 0.00055 -0.46567 D47 1.43283 0.00000 0.00000 0.00053 0.00053 1.43336 Item Value Threshold Converged? 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WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874 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 Wed Mar 21 17:36:56 2018.