Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2840. 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 13-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\ Endo\Ex3_altendoprod_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 -0.47916 -0.33975 1.71495 C -0.30424 0.86134 0.84437 C 1.10217 0.94288 0.30995 C 1.58971 -0.35775 -0.21625 C 0.49793 -1.42967 -0.19654 C -0.07248 -1.51026 1.19675 H 2.81189 2.15632 -0.07537 H -0.94632 -0.21391 2.68478 H -0.65451 1.79768 1.31441 C 1.80572 2.07849 0.31142 C 2.82231 -0.60238 -0.66106 H 0.80173 -2.40155 -0.63357 H -0.14982 -2.47402 1.67789 H 3.13832 -1.56423 -1.04126 O -0.53346 -0.96657 -1.09912 S -1.31977 0.48184 -0.69258 O -2.6845 0.24285 -0.24394 H 1.43377 3.01281 0.70477 H 3.60967 0.13899 -0.68041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4937 estimate D2E/DX2 ! ! R2 R(1,6) 1.3431 estimate D2E/DX2 ! ! R3 R(1,8) 1.0838 estimate D2E/DX2 ! ! R4 R(2,3) 1.5067 estimate D2E/DX2 ! ! R5 R(2,9) 1.1047 estimate D2E/DX2 ! ! R6 R(2,16) 1.8808 estimate D2E/DX2 ! ! R7 R(3,4) 1.4853 estimate D2E/DX2 ! ! R8 R(3,10) 1.3359 estimate D2E/DX2 ! ! R9 R(4,5) 1.5302 estimate D2E/DX2 ! ! R10 R(4,11) 1.333 estimate D2E/DX2 ! ! R11 R(5,6) 1.5077 estimate D2E/DX2 ! ! R12 R(5,12) 1.1081 estimate D2E/DX2 ! ! R13 R(5,15) 1.4467 estimate D2E/DX2 ! ! R14 R(6,13) 1.08 estimate D2E/DX2 ! ! R15 R(7,10) 1.0808 estimate D2E/DX2 ! ! R16 R(10,18) 1.0798 estimate D2E/DX2 ! ! R17 R(11,14) 1.0815 estimate D2E/DX2 ! ! R18 R(11,19) 1.0816 estimate D2E/DX2 ! ! R19 R(15,16) 1.6975 estimate D2E/DX2 ! ! R20 R(16,17) 1.4563 estimate D2E/DX2 ! ! A1 A(2,1,6) 116.1315 estimate D2E/DX2 ! ! A2 A(2,1,8) 118.5975 estimate D2E/DX2 ! ! A3 A(6,1,8) 125.2356 estimate D2E/DX2 ! ! A4 A(1,2,3) 111.0723 estimate D2E/DX2 ! ! A5 A(1,2,9) 113.3555 estimate D2E/DX2 ! ! A6 A(1,2,16) 104.5249 estimate D2E/DX2 ! ! A7 A(3,2,9) 113.6408 estimate D2E/DX2 ! ! A8 A(3,2,16) 103.007 estimate D2E/DX2 ! ! A9 A(9,2,16) 110.3361 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.6218 estimate D2E/DX2 ! ! A11 A(2,3,10) 122.4933 estimate D2E/DX2 ! ! A12 A(4,3,10) 124.8824 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.0031 estimate D2E/DX2 ! ! A14 A(3,4,11) 125.62 estimate D2E/DX2 ! ! A15 A(5,4,11) 122.3769 estimate D2E/DX2 ! ! A16 A(4,5,6) 108.6203 estimate D2E/DX2 ! ! A17 A(4,5,12) 114.4391 estimate D2E/DX2 ! ! A18 A(4,5,15) 106.0456 estimate D2E/DX2 ! ! A19 A(6,5,12) 114.9183 estimate D2E/DX2 ! ! A20 A(6,5,15) 108.9015 estimate D2E/DX2 ! ! A21 A(12,5,15) 103.306 estimate D2E/DX2 ! ! A22 A(1,6,5) 115.1198 estimate D2E/DX2 ! ! A23 A(1,6,13) 125.7419 estimate D2E/DX2 ! ! A24 A(5,6,13) 119.1115 estimate D2E/DX2 ! ! A25 A(3,10,7) 123.4444 estimate D2E/DX2 ! ! A26 A(3,10,18) 123.6784 estimate D2E/DX2 ! ! A27 A(7,10,18) 112.8758 estimate D2E/DX2 ! ! A28 A(4,11,14) 123.4154 estimate D2E/DX2 ! ! A29 A(4,11,19) 123.5917 estimate D2E/DX2 ! ! A30 A(14,11,19) 112.9928 estimate D2E/DX2 ! ! A31 A(5,15,16) 116.9982 estimate D2E/DX2 ! ! A32 A(2,16,15) 96.7632 estimate D2E/DX2 ! ! A33 A(2,16,17) 106.6997 estimate D2E/DX2 ! ! A34 A(15,16,17) 111.5822 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -50.6959 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.9229 estimate D2E/DX2 ! ! D3 D(6,1,2,16) 59.7297 estimate D2E/DX2 ! ! D4 D(8,1,2,3) 131.3563 estimate D2E/DX2 ! ! D5 D(8,1,2,9) 1.9751 estimate D2E/DX2 ! ! D6 D(8,1,2,16) -118.2181 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.1935 estimate D2E/DX2 ! ! D8 D(2,1,6,13) -178.2838 estimate D2E/DX2 ! ! D9 D(8,1,6,5) 177.6005 estimate D2E/DX2 ! ! D10 D(8,1,6,13) -0.4899 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 46.0775 estimate D2E/DX2 ! ! D12 D(1,2,3,10) -134.4784 estimate D2E/DX2 ! ! D13 D(9,2,3,4) 175.3072 estimate D2E/DX2 ! ! D14 D(9,2,3,10) -5.2487 estimate D2E/DX2 ! ! D15 D(16,2,3,4) -65.3214 estimate D2E/DX2 ! ! D16 D(16,2,3,10) 114.1228 estimate D2E/DX2 ! ! D17 D(1,2,16,15) -57.1236 estimate D2E/DX2 ! ! D18 D(1,2,16,17) 57.8564 estimate D2E/DX2 ! ! D19 D(3,2,16,15) 59.0469 estimate D2E/DX2 ! ! D20 D(3,2,16,17) 174.0269 estimate D2E/DX2 ! ! D21 D(9,2,16,15) -179.3163 estimate D2E/DX2 ! ! D22 D(9,2,16,17) -64.3363 estimate D2E/DX2 ! ! D23 D(2,3,4,5) 4.9893 estimate D2E/DX2 ! ! D24 D(2,3,4,11) -174.9877 estimate D2E/DX2 ! ! D25 D(10,3,4,5) -174.4392 estimate D2E/DX2 ! ! D26 D(10,3,4,11) 5.5839 estimate D2E/DX2 ! ! D27 D(2,3,10,7) -179.4674 estimate D2E/DX2 ! ! D28 D(2,3,10,18) 1.0022 estimate D2E/DX2 ! ! D29 D(4,3,10,7) -0.0929 estimate D2E/DX2 ! ! D30 D(4,3,10,18) -179.6233 estimate D2E/DX2 ! ! D31 D(3,4,5,6) -53.3576 estimate D2E/DX2 ! ! D32 D(3,4,5,12) 176.7409 estimate D2E/DX2 ! ! D33 D(3,4,5,15) 63.5528 estimate D2E/DX2 ! ! D34 D(11,4,5,6) 126.6202 estimate D2E/DX2 ! ! D35 D(11,4,5,12) -3.2812 estimate D2E/DX2 ! ! D36 D(11,4,5,15) -116.4694 estimate D2E/DX2 ! ! D37 D(3,4,11,14) -179.7332 estimate D2E/DX2 ! ! D38 D(3,4,11,19) 0.2129 estimate D2E/DX2 ! ! D39 D(5,4,11,14) 0.2921 estimate D2E/DX2 ! ! D40 D(5,4,11,19) -179.7618 estimate D2E/DX2 ! ! D41 D(4,5,6,1) 52.2727 estimate D2E/DX2 ! ! D42 D(4,5,6,13) -129.5014 estimate D2E/DX2 ! ! D43 D(12,5,6,1) -178.0904 estimate D2E/DX2 ! ! D44 D(12,5,6,13) 0.1355 estimate D2E/DX2 ! ! D45 D(15,5,6,1) -62.7932 estimate D2E/DX2 ! ! D46 D(15,5,6,13) 115.4327 estimate D2E/DX2 ! ! D47 D(4,5,15,16) -62.9349 estimate D2E/DX2 ! ! D48 D(6,5,15,16) 53.7865 estimate D2E/DX2 ! ! D49 D(12,5,15,16) 176.3751 estimate D2E/DX2 ! ! D50 D(5,15,16,2) 2.9583 estimate D2E/DX2 ! ! D51 D(5,15,16,17) -108.0251 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479161 -0.339754 1.714952 2 6 0 -0.304244 0.861340 0.844366 3 6 0 1.102170 0.942879 0.309951 4 6 0 1.589709 -0.357748 -0.216245 5 6 0 0.497930 -1.429670 -0.196537 6 6 0 -0.072482 -1.510262 1.196748 7 1 0 2.811885 2.156315 -0.075366 8 1 0 -0.946320 -0.213912 2.684783 9 1 0 -0.654506 1.797683 1.314412 10 6 0 1.805717 2.078489 0.311418 11 6 0 2.822312 -0.602378 -0.661062 12 1 0 0.801725 -2.401549 -0.633574 13 1 0 -0.149823 -2.474018 1.677887 14 1 0 3.138315 -1.564230 -1.041256 15 8 0 -0.533459 -0.966573 -1.099121 16 16 0 -1.319769 0.481844 -0.692576 17 8 0 -2.684501 0.242848 -0.243942 18 1 0 1.433773 3.012815 0.704773 19 1 0 3.609668 0.138988 -0.680411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493701 0.000000 3 C 2.473820 1.506734 0.000000 4 C 2.830206 2.489604 1.485331 0.000000 5 C 2.407574 2.641153 2.500125 1.530159 0.000000 6 C 1.343135 2.408814 2.860790 2.467330 1.507683 7 H 4.501842 3.497589 2.131671 2.798942 4.269468 8 H 1.083811 2.226109 3.342799 3.855917 3.444696 9 H 2.181700 1.104701 2.196712 3.467751 3.745248 10 C 3.610883 2.493476 1.335886 2.502067 3.778294 11 C 4.076044 3.766183 2.507902 1.333048 2.510567 12 H 3.377461 3.748856 3.487937 2.229844 1.108080 13 H 2.159843 3.441397 3.887663 3.330511 2.241364 14 H 4.709794 4.614128 3.501034 2.129418 2.775480 15 O 2.883549 2.677862 2.882147 2.378651 1.446679 16 S 2.679148 1.880824 2.661466 3.065431 2.684021 17 O 3.006695 2.689344 3.890465 4.316289 3.595474 18 H 3.989924 2.769302 2.133185 3.497611 4.628589 19 H 4.762928 4.262094 2.813291 2.131298 3.518201 6 7 8 9 10 6 C 0.000000 7 H 4.835456 0.000000 8 H 2.158324 5.230727 0.000000 9 H 3.360818 3.751795 2.451446 0.000000 10 C 4.146152 1.080756 4.296705 2.671619 0.000000 11 C 3.557463 2.820201 5.054520 4.663802 3.027578 12 H 2.215561 5.012630 4.341994 4.852711 4.687403 13 H 1.079955 5.769367 2.599293 4.316740 5.139717 14 H 3.914178 3.857714 5.691306 5.589018 4.107913 15 O 2.403978 4.689545 3.880062 3.671635 4.090693 16 S 3.015586 4.500596 3.468443 2.490383 3.650471 17 O 3.460004 5.822373 3.436180 2.994471 4.882628 18 H 4.792606 1.800389 4.471806 2.491810 1.079831 19 H 4.449942 2.252142 5.675041 4.991369 2.828361 11 12 13 14 15 11 C 0.000000 12 H 2.705650 0.000000 13 H 4.219870 2.500709 0.000000 14 H 1.081464 2.515345 4.362718 0.000000 15 O 3.403782 2.014598 3.182977 3.720547 0.000000 16 S 4.281748 3.580248 3.965475 4.917572 1.697491 17 O 5.586894 4.392997 4.183226 6.148693 2.611707 18 H 4.106479 5.613020 5.793105 5.186851 4.791614 19 H 1.081632 3.786960 5.150062 1.803700 4.308490 16 17 18 19 16 S 0.000000 17 O 1.456326 0.000000 18 H 3.992542 5.053015 0.000000 19 H 4.941361 6.310139 3.861623 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543944 -0.103634 1.721336 2 6 0 -0.335018 0.968434 0.702433 3 6 0 1.072783 0.939284 0.166248 4 6 0 1.522164 -0.432226 -0.184785 5 6 0 0.399884 -1.460645 -0.029128 6 6 0 -0.171624 -1.342822 1.361053 7 1 0 2.816568 2.042620 -0.368433 8 1 0 -1.006580 0.160712 2.665124 9 1 0 -0.657745 1.967658 1.045603 10 6 0 1.808848 2.044736 0.022116 11 6 0 2.746866 -0.767982 -0.590232 12 1 0 0.675159 -2.489457 -0.335088 13 1 0 -0.276435 -2.233151 1.963242 14 1 0 3.034675 -1.779810 -0.841100 15 8 0 -0.618338 -1.089486 -0.987431 16 16 0 -1.362181 0.421513 -0.775171 17 8 0 -2.732928 0.282250 -0.303425 18 1 0 1.464336 3.032604 0.289442 19 1 0 3.555300 -0.058375 -0.703460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6586100 0.9800184 0.8654247 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.027905330420 -0.195840053343 3.252853651427 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.633092851297 1.830075307239 1.327406825814 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 2.027265448370 1.774989653358 0.314162850761 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 2.876472151530 -0.816789041778 -0.349192117370 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 0.755670590830 -2.760219220994 -0.055043931244 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 -0.324322802434 -2.537565761203 2.572018276594 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 5.322542553048 3.859992470590 -0.696236841049 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 -1.902160189525 0.303701561306 5.036353957366 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 -1.242957543530 3.718333857520 1.975902777312 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 3.418227240316 3.863991510082 0.041793007401 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 5.190824554633 -1.451275055723 -1.115377733207 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 1.275866321280 -4.704391463759 -0.633224212713 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 -0.522387025323 -4.220043020446 3.709990553758 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 5.734704558844 -3.363353209660 -1.589448267187 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 -1.168490248228 -2.058830031913 -1.865974192219 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 -2.574148529858 0.796544386885 -1.464860152128 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 -5.164484977250 0.533375781809 -0.573391019859 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 2.767193063772 5.730791540423 0.546967028984 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 6.718542533832 -0.110311951129 -1.329345846851 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 351.1734091609 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) = -0.340755593178E-01 A.U. after 20 cycles NFock= 19 Conv=0.51D-08 -V/T= 0.9990 ********************************************************************** 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 -- -1.17452 -1.11417 -1.04111 -1.01075 -0.99246 Alpha occ. eigenvalues -- -0.90443 -0.86747 -0.80189 -0.78410 -0.71294 Alpha occ. eigenvalues -- -0.64623 -0.64034 -0.61317 -0.60092 -0.56076 Alpha occ. eigenvalues -- -0.54954 -0.53107 -0.52515 -0.50995 -0.48444 Alpha occ. eigenvalues -- -0.47805 -0.47419 -0.45595 -0.43666 -0.41088 Alpha occ. eigenvalues -- -0.40035 -0.38619 -0.36642 -0.32418 Alpha virt. eigenvalues -- -0.01185 -0.00302 0.01391 0.03077 0.04609 Alpha virt. eigenvalues -- 0.05548 0.11175 0.11467 0.12639 0.13104 Alpha virt. eigenvalues -- 0.13531 0.14637 0.18443 0.18830 0.19450 Alpha virt. eigenvalues -- 0.19803 0.20258 0.20493 0.20565 0.20891 Alpha virt. eigenvalues -- 0.21121 0.21372 0.21573 0.21763 0.22618 Alpha virt. eigenvalues -- 0.22677 0.23120 0.26578 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17452 -1.11417 -1.04111 -1.01075 -0.99246 1 1 C 1S 0.21950 -0.17935 -0.07508 0.44034 -0.10300 2 1PX 0.02143 -0.05272 -0.02061 0.02707 -0.01955 3 1PY -0.00607 0.03977 -0.05354 -0.04936 0.12517 4 1PZ -0.09981 0.05846 0.01509 -0.05464 -0.00960 5 2 C 1S 0.28254 -0.14370 -0.20910 0.25280 0.20331 6 1PX -0.01866 -0.09708 -0.08638 -0.03568 0.06491 7 1PY -0.08847 0.05446 -0.02953 -0.08263 0.06794 8 1PZ -0.04777 -0.01793 0.00582 0.09692 -0.06345 9 3 C 1S 0.18088 -0.25031 -0.39908 -0.10794 0.27550 10 1PX -0.06404 0.00924 -0.05190 -0.14833 -0.02723 11 1PY -0.04654 0.06046 -0.05860 0.01469 0.18061 12 1PZ 0.00804 0.00034 0.00250 0.08049 0.01067 13 4 C 1S 0.15978 -0.29602 -0.21231 -0.32789 -0.26726 14 1PX -0.07394 0.06111 -0.08492 -0.13124 -0.07524 15 1PY 0.00953 0.00177 -0.11560 0.01489 0.17243 16 1PZ 0.01981 -0.01756 -0.01637 0.07226 0.01985 17 5 C 1S 0.22293 -0.32550 0.17721 -0.07366 -0.27300 18 1PX -0.05900 0.01535 -0.15951 -0.05566 -0.11696 19 1PY 0.08898 -0.07974 -0.00086 -0.02023 0.02430 20 1PZ 0.00224 0.00285 -0.10441 0.16072 -0.10324 21 6 C 1S 0.19161 -0.22655 0.03595 0.32416 -0.27285 22 1PX -0.00324 -0.02583 -0.00741 -0.05074 -0.03429 23 1PY 0.08035 -0.06056 -0.03610 0.13636 -0.00586 24 1PZ -0.06054 0.06893 -0.05414 0.05779 0.03309 25 7 H 1S 0.01412 -0.03952 -0.12413 -0.08159 0.10205 26 8 H 1S 0.05914 -0.04582 -0.03110 0.16723 -0.03250 27 9 H 1S 0.08841 -0.03339 -0.09819 0.09627 0.10329 28 10 C 1S 0.05302 -0.11003 -0.32747 -0.14892 0.31575 29 1PX -0.02904 0.03232 0.06588 -0.01096 -0.08161 30 1PY -0.03302 0.05957 0.10808 0.05634 -0.05359 31 1PZ 0.00513 -0.00531 -0.01398 0.01630 0.01851 32 11 C 1S 0.04126 -0.13456 -0.18071 -0.36239 -0.29976 33 1PX -0.03466 0.07523 0.04942 0.09950 0.09005 34 1PY 0.00759 -0.01711 -0.05174 -0.03613 0.02255 35 1PZ 0.01044 -0.02418 -0.02794 -0.02632 -0.02988 36 12 H 1S 0.05735 -0.10944 0.07013 -0.05403 -0.13484 37 13 H 1S 0.04642 -0.06480 0.01657 0.11269 -0.11269 38 14 H 1S 0.01312 -0.04644 -0.05148 -0.13628 -0.13458 39 15 O 1S 0.30186 -0.20421 0.59744 -0.29144 0.33791 40 1PX 0.00531 -0.12789 0.06178 -0.04110 -0.06259 41 1PY 0.10312 0.02654 0.02429 -0.01403 0.10104 42 1PZ 0.11440 -0.09103 0.11138 -0.01316 -0.01643 43 16 S 1S 0.52271 0.27372 0.01970 -0.04630 0.11126 44 1PX -0.08549 -0.28455 0.07520 0.04459 0.16270 45 1PY -0.10367 -0.00013 -0.14313 0.07029 -0.05984 46 1PZ 0.16760 0.05538 -0.05255 0.05976 -0.00708 47 1D 0 -0.02360 -0.02222 -0.00832 0.01760 -0.00130 48 1D+1 -0.01688 -0.03838 -0.00011 0.01601 0.01561 49 1D-1 0.00404 0.00101 -0.00156 0.00089 0.01183 50 1D+2 0.03965 0.04601 -0.02115 -0.00605 -0.02578 51 1D-2 -0.00433 0.01068 -0.02131 0.00779 -0.01261 52 17 O 1S 0.39394 0.49924 -0.10657 -0.10981 -0.21203 53 1PX 0.22908 0.20618 -0.02698 -0.02836 -0.02804 54 1PY 0.00814 0.02395 -0.02746 0.00739 -0.01475 55 1PZ -0.05210 -0.07471 0.00417 0.02892 0.01700 56 18 H 1S 0.01863 -0.03351 -0.11871 -0.04003 0.13767 57 19 H 1S 0.01174 -0.04415 -0.08533 -0.14478 -0.09334 6 7 8 9 10 O O O O O Eigenvalues -- -0.90443 -0.86747 -0.80189 -0.78410 -0.71294 1 1 C 1S -0.10846 0.32095 -0.17592 0.16474 -0.22823 2 1PX 0.03164 -0.02437 0.05211 0.03053 0.09256 3 1PY -0.16084 -0.17194 -0.23570 -0.00100 -0.12161 4 1PZ 0.03266 0.10170 -0.02541 0.06500 -0.08548 5 2 C 1S -0.27786 -0.22135 -0.27671 -0.11050 0.12860 6 1PX 0.08634 -0.05785 0.04321 0.16656 0.20559 7 1PY 0.04243 -0.05713 -0.09972 -0.10228 0.13841 8 1PZ -0.00638 0.11466 -0.21208 0.11042 -0.12439 9 3 C 1S 0.11716 -0.10238 0.10609 0.23385 0.22382 10 1PX 0.14931 0.18708 0.07978 0.05420 -0.16056 11 1PY 0.16491 0.12522 -0.14810 -0.24074 0.06198 12 1PZ -0.02456 -0.02617 -0.08982 -0.00808 0.06816 13 4 C 1S -0.12494 -0.10424 0.14074 0.22494 -0.20156 14 1PX -0.15435 0.24781 -0.07961 -0.08617 0.09536 15 1PY 0.01095 0.03766 0.13279 0.22525 0.14057 16 1PZ 0.05703 -0.05543 0.06823 0.05576 0.02507 17 5 C 1S 0.29183 -0.28970 -0.08488 -0.18812 -0.09931 18 1PX -0.07920 -0.10294 0.06633 0.00882 -0.18886 19 1PY -0.08096 -0.01529 0.10633 0.16615 -0.10778 20 1PZ 0.05524 0.04109 0.21709 -0.09367 0.13594 21 6 C 1S 0.24803 0.24488 0.21665 -0.10297 0.25125 22 1PX 0.04001 -0.11842 0.02822 -0.04040 0.01314 23 1PY -0.09128 0.10390 -0.04532 0.15794 -0.19300 24 1PZ -0.07244 0.19134 0.01546 0.10689 0.01087 25 7 H 1S 0.16386 0.15365 -0.01660 -0.12190 -0.21775 26 8 H 1S -0.06109 0.17733 -0.14114 0.09960 -0.19488 27 9 H 1S -0.11403 -0.09548 -0.22366 -0.11314 0.07167 28 10 C 1S 0.38117 0.24155 -0.05679 -0.21291 -0.22192 29 1PX -0.01228 0.06675 0.01689 -0.02968 -0.19253 30 1PY -0.01924 0.01886 -0.07954 -0.16617 -0.16779 31 1PZ 0.00508 -0.01461 -0.02971 0.00471 0.05320 32 11 C 1S -0.31139 0.27999 -0.15348 -0.17890 0.19394 33 1PX 0.02461 0.06901 -0.06537 -0.11077 0.22049 34 1PY -0.00451 0.03297 0.06530 0.10576 -0.00352 35 1PZ -0.00521 -0.01197 0.03780 0.04717 -0.05149 36 12 H 1S 0.14673 -0.13529 -0.11756 -0.16164 -0.03249 37 13 H 1S 0.12995 0.13042 0.12260 -0.08681 0.21806 38 14 H 1S -0.13569 0.12306 -0.12210 -0.16440 0.14046 39 15 O 1S -0.01906 0.25618 -0.15525 0.18160 0.10794 40 1PX 0.11372 -0.15403 -0.20986 0.02848 -0.07192 41 1PY -0.16432 0.06407 0.29280 -0.04510 -0.08718 42 1PZ 0.08133 -0.06981 -0.04285 -0.06748 -0.00154 43 16 S 1S -0.20619 -0.03208 0.33604 -0.32245 -0.12938 44 1PX -0.16858 -0.03546 0.10737 -0.10157 -0.00091 45 1PY 0.01831 -0.13370 -0.11965 -0.06574 0.01584 46 1PZ -0.04124 -0.07916 -0.07498 -0.07506 -0.00419 47 1D 0 -0.01030 -0.01021 -0.01493 -0.01354 -0.00674 48 1D+1 -0.02131 -0.01444 0.00243 -0.01785 0.00644 49 1D-1 -0.01587 -0.00025 0.00448 -0.00826 0.00345 50 1D+2 0.02619 -0.01917 -0.02394 0.01467 0.00068 51 1D-2 0.00966 -0.01598 -0.02020 -0.00435 0.00978 52 17 O 1S 0.27988 0.00289 -0.27862 0.32380 0.14259 53 1PX -0.01272 -0.00890 0.08904 -0.11533 -0.08351 54 1PY 0.00492 -0.03309 -0.03330 -0.02636 -0.00355 55 1PZ -0.02166 -0.01507 -0.04762 0.00220 0.01412 56 18 H 1S 0.16890 0.10719 -0.07690 -0.18138 -0.15681 57 19 H 1S -0.12872 0.17406 -0.07910 -0.10076 0.18508 11 12 13 14 15 O O O O O Eigenvalues -- -0.64623 -0.64034 -0.61317 -0.60092 -0.56076 1 1 C 1S -0.01008 -0.06690 -0.14952 -0.06254 -0.01123 2 1PX 0.06777 0.16309 -0.00726 0.01638 -0.09720 3 1PY -0.02701 0.03021 0.05775 -0.32794 0.13629 4 1PZ -0.28446 -0.15452 -0.17361 0.02805 0.26965 5 2 C 1S -0.04723 0.08013 0.19701 -0.00159 0.02573 6 1PX -0.01371 0.17817 -0.24310 0.02538 0.00694 7 1PY -0.29316 -0.01636 0.11530 0.08683 0.05117 8 1PZ -0.04294 0.10261 0.05710 -0.31829 -0.06020 9 3 C 1S -0.03635 -0.10328 -0.17991 -0.05336 0.01230 10 1PX 0.01648 -0.18618 0.06559 -0.20771 -0.08134 11 1PY -0.11752 0.02600 -0.18730 0.01898 -0.23687 12 1PZ -0.02516 0.15309 -0.04298 -0.07817 -0.08044 13 4 C 1S -0.14454 0.03848 0.15614 0.07248 -0.02417 14 1PX -0.08717 -0.07218 0.19029 -0.07091 -0.32627 15 1PY 0.15179 -0.24180 0.12801 -0.10720 0.12431 16 1PZ 0.03868 0.07899 -0.00717 -0.14030 0.05215 17 5 C 1S 0.00121 -0.01458 -0.11651 -0.14776 0.06287 18 1PX -0.24594 0.20076 -0.13359 0.00124 0.13953 19 1PY 0.17968 0.15782 0.03241 0.26875 0.03131 20 1PZ 0.04042 0.21669 0.12643 -0.24839 -0.03862 21 6 C 1S -0.08102 0.02301 0.14490 0.08115 -0.01922 22 1PX -0.01578 0.14151 0.00223 -0.15283 0.05493 23 1PY 0.25272 0.07590 -0.20193 0.10402 -0.26528 24 1PZ -0.25049 -0.09406 -0.03632 0.27463 0.14066 25 7 H 1S 0.14137 0.01877 0.19654 -0.03296 0.21402 26 8 H 1S -0.18739 -0.15977 -0.16310 -0.07776 0.21296 27 9 H 1S -0.19784 0.01935 0.22350 -0.01194 0.03186 28 10 C 1S 0.04700 0.08253 0.02609 0.03017 0.00246 29 1PX 0.16366 -0.00834 0.26601 -0.08246 0.26467 30 1PY 0.03911 0.27437 0.14167 0.23159 0.07272 31 1PZ -0.05936 0.07288 -0.08128 -0.01712 -0.13665 32 11 C 1S 0.10016 0.01935 -0.06199 0.01612 -0.00075 33 1PX 0.29855 -0.03763 -0.20734 -0.11209 0.35826 34 1PY 0.06034 -0.18363 0.28703 -0.10912 0.01784 35 1PZ -0.08134 0.02464 0.11838 -0.05628 -0.13199 36 12 H 1S -0.15762 -0.10547 -0.13058 -0.19591 0.04838 37 13 H 1S -0.25955 -0.06971 0.17033 0.09268 0.19112 38 14 H 1S 0.07631 0.10418 -0.26474 0.05855 0.08183 39 15 O 1S -0.14179 0.06421 0.09134 -0.01198 -0.03507 40 1PX 0.12367 -0.23747 -0.06394 0.33644 0.09005 41 1PY -0.01816 0.27137 -0.07912 -0.01586 0.21530 42 1PZ 0.26669 -0.15138 0.02554 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0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.54741 42 1PZ 0.00000 1.56972 43 16 S 1S 0.00000 0.00000 1.85332 44 1PX 0.00000 0.00000 0.00000 0.74006 45 1PY 0.00000 0.00000 0.00000 0.00000 0.81343 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 1.04203 47 1D 0 0.00000 0.04942 48 1D+1 0.00000 0.00000 0.09375 49 1D-1 0.00000 0.00000 0.00000 0.02413 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.08250 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 0.11417 52 17 O 1S 0.00000 1.88294 53 1PX 0.00000 0.00000 1.34706 54 1PY 0.00000 0.00000 0.00000 1.68038 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.74874 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 0.83813 57 19 H 1S 0.00000 0.84069 Gross orbital populations: 1 1 1 C 1S 1.11020 2 1PX 0.97543 3 1PY 0.95554 4 1PZ 1.02087 5 2 C 1S 1.13462 6 1PX 1.06509 7 1PY 1.11799 8 1PZ 1.10516 9 3 C 1S 1.08865 10 1PX 0.92476 11 1PY 0.94847 12 1PZ 0.94807 13 4 C 1S 1.11204 14 1PX 0.97907 15 1PY 0.97447 16 1PZ 0.98293 17 5 C 1S 1.09976 18 1PX 0.84700 19 1PY 1.02016 20 1PZ 0.87115 21 6 C 1S 1.12563 22 1PX 1.05472 23 1PY 1.05586 24 1PZ 1.03296 25 7 H 1S 0.83498 26 8 H 1S 0.84567 27 9 H 1S 0.81845 28 10 C 1S 1.12113 29 1PX 1.11269 30 1PY 1.07474 31 1PZ 1.07556 32 11 C 1S 1.12109 33 1PX 1.04333 34 1PY 1.14201 35 1PZ 1.01356 36 12 H 1S 0.85079 37 13 H 1S 0.83076 38 14 H 1S 0.84098 39 15 O 1S 1.87986 40 1PX 1.57592 41 1PY 1.54741 42 1PZ 1.56972 43 16 S 1S 1.85332 44 1PX 0.74006 45 1PY 0.81343 46 1PZ 1.04203 47 1D 0 0.04942 48 1D+1 0.09375 49 1D-1 0.02413 50 1D+2 0.08250 51 1D-2 0.11417 52 17 O 1S 1.88294 53 1PX 1.34706 54 1PY 1.68038 55 1PZ 1.74874 56 18 H 1S 0.83813 57 19 H 1S 0.84069 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062045 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422856 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909954 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.048513 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838073 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269169 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 0.834982 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845671 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818446 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.384126 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.319983 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850792 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 0.830762 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840984 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572911 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.812811 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.659108 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838125 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 0.840688 Mulliken charges: 1 1 C -0.062045 2 C -0.422856 3 C 0.090046 4 C -0.048513 5 C 0.161927 6 C -0.269169 7 H 0.165018 8 H 0.154329 9 H 0.181554 10 C -0.384126 11 C -0.319983 12 H 0.149208 13 H 0.169238 14 H 0.159016 15 O -0.572911 16 S 1.187189 17 O -0.659108 18 H 0.161875 19 H 0.159312 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092284 2 C -0.241303 3 C 0.090046 4 C -0.048513 5 C 0.311134 6 C -0.099931 10 C -0.057233 11 C -0.001655 15 O -0.572911 16 S 1.187189 17 O -0.659108 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6799 Y= 1.0856 Z= 0.5270 Tot= 3.8727 N-N= 3.511734091609D+02 E-N=-6.303170671038D+02 KE=-3.450136812195D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174525 -0.998866 2 O -1.114170 -0.984180 3 O -1.041109 -0.954159 4 O -1.010753 -0.992524 5 O -0.992461 -0.951948 6 O -0.904434 -0.877252 7 O -0.867468 -0.847379 8 O -0.801891 -0.734900 9 O -0.784103 -0.743126 10 O -0.712938 -0.711400 11 O -0.646226 -0.616855 12 O -0.640342 -0.558878 13 O -0.613169 -0.600641 14 O -0.600920 -0.537826 15 O -0.560756 -0.515342 16 O -0.549541 -0.450930 17 O -0.531068 -0.498980 18 O -0.525146 -0.499893 19 O -0.509946 -0.482191 20 O -0.484439 -0.402327 21 O -0.478047 -0.417300 22 O -0.474192 -0.393834 23 O -0.455946 -0.424801 24 O -0.436663 -0.417009 25 O -0.410877 -0.335315 26 O -0.400346 -0.293956 27 O -0.386195 -0.371319 28 O -0.366422 -0.359737 29 O -0.324178 -0.277814 30 V -0.011855 -0.278362 31 V -0.003018 -0.160074 32 V 0.013911 -0.209972 33 V 0.030767 -0.193804 34 V 0.046092 -0.141015 35 V 0.055480 -0.241735 36 V 0.111753 -0.212617 37 V 0.114670 -0.157874 38 V 0.126394 -0.216734 39 V 0.131042 -0.219391 40 V 0.135314 -0.214505 41 V 0.146369 -0.230085 42 V 0.184427 -0.243679 43 V 0.188305 -0.242812 44 V 0.194497 -0.178808 45 V 0.198028 -0.201193 46 V 0.202577 -0.146672 47 V 0.204927 -0.167547 48 V 0.205647 -0.227097 49 V 0.208905 -0.166619 50 V 0.211214 -0.218869 51 V 0.213725 -0.220985 52 V 0.215730 -0.260659 53 V 0.217627 -0.247156 54 V 0.226177 -0.246901 55 V 0.226773 -0.129017 56 V 0.231197 -0.117463 57 V 0.265778 -0.035470 Total kinetic energy from orbitals=-3.450136812195D+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 0.000004539 0.000004288 -0.000029221 2 6 -0.000000253 0.000018258 -0.000030776 3 6 0.000028666 0.000005420 -0.000029109 4 6 0.000118865 -0.000034910 -0.000029020 5 6 -0.000001209 0.000035983 -0.000050800 6 6 -0.000027338 0.000024021 -0.000040943 7 1 -0.000006657 -0.000003443 0.000000126 8 1 0.000000433 0.000000663 -0.000002337 9 1 0.000002550 -0.000000100 -0.000003731 10 6 0.000016469 -0.000009468 -0.000040374 11 6 -0.000064042 -0.000020873 0.000144189 12 1 -0.000003489 0.000006173 -0.000004532 13 1 -0.000004037 0.000005342 -0.000006560 14 1 -0.000007345 0.000004256 0.000017378 15 8 0.000016205 0.000100263 -0.000048020 16 16 -0.000239426 -0.000029321 0.000089362 17 8 0.000184068 -0.000086666 0.000053001 18 1 0.000003592 -0.000001686 -0.000006425 19 1 -0.000021591 -0.000018199 0.000017791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239426 RMS 0.000056045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150838 RMS 0.000050074 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00847 0.01180 0.01266 0.01321 0.01773 Eigenvalues --- 0.01958 0.02039 0.02937 0.02937 0.02974 Eigenvalues --- 0.02974 0.04922 0.05117 0.05405 0.06956 Eigenvalues --- 0.08065 0.08120 0.10602 0.11759 0.12436 Eigenvalues --- 0.14138 0.15975 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18162 0.20701 0.21571 Eigenvalues --- 0.24998 0.25000 0.28035 0.28971 0.29901 Eigenvalues --- 0.31070 0.32000 0.32804 0.33168 0.34150 Eigenvalues --- 0.35538 0.35798 0.35818 0.35903 0.36000 Eigenvalues --- 0.36015 0.37163 0.51708 0.58137 0.58792 Eigenvalues --- 0.93169 RFO step: Lambda=-1.08520057D-05 EMin= 8.47232712D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00594210 RMS(Int)= 0.00001380 Iteration 2 RMS(Cart)= 0.00002015 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82269 -0.00005 0.00000 -0.00004 -0.00004 2.82265 R2 2.53816 -0.00005 0.00000 0.00007 0.00007 2.53823 R3 2.04811 0.00000 0.00000 -0.00001 -0.00001 2.04810 R4 2.84732 0.00006 0.00000 0.00035 0.00035 2.84767 R5 2.08758 0.00000 0.00000 -0.00001 -0.00001 2.08758 R6 3.55424 -0.00006 0.00000 -0.00045 -0.00045 3.55379 R7 2.80687 0.00000 0.00000 -0.00020 -0.00021 2.80666 R8 2.52446 -0.00001 0.00000 -0.00001 -0.00001 2.52445 R9 2.89158 -0.00003 0.00000 -0.00046 -0.00046 2.89112 R10 2.51910 -0.00014 0.00000 -0.00024 -0.00024 2.51886 R11 2.84911 -0.00005 0.00000 -0.00003 -0.00003 2.84908 R12 2.09397 0.00000 0.00000 -0.00001 -0.00001 2.09395 R13 2.73383 0.00002 0.00000 0.00012 0.00012 2.73395 R14 2.04082 -0.00001 0.00000 -0.00002 -0.00002 2.04080 R15 2.04233 -0.00001 0.00000 -0.00002 -0.00002 2.04231 R16 2.04059 -0.00001 0.00000 -0.00001 -0.00001 2.04057 R17 2.04367 -0.00001 0.00000 -0.00003 -0.00003 2.04364 R18 2.04399 -0.00003 0.00000 -0.00008 -0.00008 2.04391 R19 3.20779 -0.00004 0.00000 -0.00014 -0.00014 3.20765 R20 2.75206 -0.00014 0.00000 -0.00015 -0.00015 2.75190 A1 2.02688 0.00001 0.00000 -0.00010 -0.00010 2.02677 A2 2.06992 -0.00001 0.00000 0.00000 0.00000 2.06992 A3 2.18577 0.00000 0.00000 0.00002 0.00002 2.18579 A4 1.93858 -0.00002 0.00000 0.00029 0.00028 1.93886 A5 1.97843 0.00000 0.00000 0.00013 0.00013 1.97856 A6 1.82430 -0.00010 0.00000 -0.00166 -0.00166 1.82265 A7 1.98341 0.00001 0.00000 0.00005 0.00006 1.98346 A8 1.79781 0.00010 0.00000 0.00124 0.00124 1.79905 A9 1.92573 0.00000 0.00000 -0.00011 -0.00011 1.92562 A10 1.96562 -0.00003 0.00000 0.00001 0.00000 1.96562 A11 2.13791 0.00007 0.00000 0.00023 0.00023 2.13814 A12 2.17961 -0.00004 0.00000 -0.00021 -0.00021 2.17940 A13 1.95482 0.00002 0.00000 -0.00035 -0.00036 1.95446 A14 2.19248 0.00002 0.00000 0.00029 0.00029 2.19277 A15 2.13588 -0.00004 0.00000 0.00007 0.00007 2.13595 A16 1.89578 -0.00005 0.00000 -0.00107 -0.00107 1.89471 A17 1.99734 -0.00001 0.00000 -0.00011 -0.00011 1.99723 A18 1.85084 0.00012 0.00000 0.00087 0.00087 1.85171 A19 2.00570 0.00001 0.00000 0.00018 0.00018 2.00589 A20 1.90069 -0.00007 0.00000 0.00016 0.00016 1.90085 A21 1.80303 0.00000 0.00000 0.00015 0.00015 1.80318 A22 2.00922 0.00002 0.00000 0.00001 0.00000 2.00922 A23 2.19461 -0.00001 0.00000 0.00004 0.00004 2.19465 A24 2.07889 -0.00001 0.00000 0.00002 0.00003 2.07891 A25 2.15451 -0.00001 0.00000 -0.00005 -0.00005 2.15447 A26 2.15859 0.00001 0.00000 0.00005 0.00005 2.15864 A27 1.97005 0.00000 0.00000 0.00000 0.00000 1.97005 A28 2.15401 -0.00001 0.00000 -0.00003 -0.00003 2.15397 A29 2.15708 -0.00001 0.00000 -0.00003 -0.00003 2.15705 A30 1.97210 0.00001 0.00000 0.00007 0.00007 1.97217 A31 2.04200 -0.00004 0.00000 0.00016 0.00014 2.04215 A32 1.68884 0.00004 0.00000 -0.00032 -0.00033 1.68851 A33 1.86226 -0.00009 0.00000 -0.00075 -0.00075 1.86152 A34 1.94748 -0.00002 0.00000 -0.00112 -0.00112 1.94635 D1 -0.88481 -0.00003 0.00000 -0.00166 -0.00165 -0.88646 D2 3.14025 -0.00003 0.00000 -0.00209 -0.00209 3.13816 D3 1.04248 0.00003 0.00000 -0.00095 -0.00095 1.04153 D4 2.29260 -0.00002 0.00000 0.00073 0.00073 2.29333 D5 0.03447 -0.00002 0.00000 0.00029 0.00029 0.03477 D6 -2.06329 0.00004 0.00000 0.00144 0.00144 -2.06186 D7 -0.00338 0.00002 0.00000 0.00413 0.00413 0.00076 D8 -3.11164 0.00000 0.00000 0.00165 0.00165 -3.10999 D9 3.09971 0.00001 0.00000 0.00157 0.00157 3.10128 D10 -0.00855 -0.00001 0.00000 -0.00091 -0.00091 -0.00946 D11 0.80420 -0.00003 0.00000 -0.00502 -0.00502 0.79919 D12 -2.34709 -0.00002 0.00000 -0.00256 -0.00256 -2.34965 D13 3.05969 -0.00004 0.00000 -0.00454 -0.00454 3.05515 D14 -0.09161 -0.00002 0.00000 -0.00209 -0.00209 -0.09369 D15 -1.14007 0.00004 0.00000 -0.00386 -0.00386 -1.14393 D16 1.99182 0.00005 0.00000 -0.00141 -0.00141 1.99041 D17 -0.99700 -0.00007 0.00000 -0.00523 -0.00523 -1.00222 D18 1.00978 -0.00010 0.00000 -0.00677 -0.00677 1.00302 D19 1.03056 -0.00009 0.00000 -0.00505 -0.00506 1.02551 D20 3.03734 -0.00013 0.00000 -0.00659 -0.00659 3.03075 D21 -3.12966 -0.00002 0.00000 -0.00433 -0.00433 -3.13399 D22 -1.12288 -0.00005 0.00000 -0.00587 -0.00587 -1.12875 D23 0.08708 0.00007 0.00000 0.00787 0.00787 0.09495 D24 -3.05411 0.00008 0.00000 0.01014 0.01014 -3.04397 D25 -3.04454 0.00005 0.00000 0.00535 0.00535 -3.03919 D26 0.09746 0.00006 0.00000 0.00761 0.00761 0.10507 D27 -3.13230 -0.00001 0.00000 -0.00134 -0.00134 -3.13363 D28 0.01749 -0.00001 0.00000 -0.00150 -0.00150 0.01599 D29 -0.00162 0.00001 0.00000 0.00142 0.00142 -0.00020 D30 -3.13502 0.00001 0.00000 0.00126 0.00126 -3.13376 D31 -0.93127 -0.00006 0.00000 -0.00550 -0.00550 -0.93677 D32 3.08471 -0.00002 0.00000 -0.00473 -0.00473 3.07998 D33 1.10921 -0.00010 0.00000 -0.00539 -0.00539 1.10381 D34 2.20994 -0.00007 0.00000 -0.00769 -0.00768 2.20226 D35 -0.05727 -0.00003 0.00000 -0.00691 -0.00691 -0.06418 D36 -2.03277 -0.00010 0.00000 -0.00757 -0.00757 -2.04035 D37 -3.13694 -0.00001 0.00000 -0.00161 -0.00161 -3.13855 D38 0.00372 0.00001 0.00000 -0.00081 -0.00081 0.00291 D39 0.00510 -0.00001 0.00000 0.00088 0.00088 0.00598 D40 -3.13744 0.00002 0.00000 0.00168 0.00168 -3.13575 D41 0.91233 0.00002 0.00000 -0.00119 -0.00119 0.91114 D42 -2.26023 0.00004 0.00000 0.00112 0.00112 -2.25911 D43 -3.10826 -0.00003 0.00000 -0.00213 -0.00213 -3.11039 D44 0.00237 -0.00001 0.00000 0.00018 0.00018 0.00254 D45 -1.09595 -0.00006 0.00000 -0.00173 -0.00172 -1.09767 D46 2.01468 -0.00004 0.00000 0.00058 0.00058 2.01526 D47 -1.09842 0.00000 0.00000 -0.00529 -0.00528 -1.10370 D48 0.93875 -0.00003 0.00000 -0.00600 -0.00600 0.93275 D49 3.07833 -0.00005 0.00000 -0.00562 -0.00562 3.07271 D50 0.05163 0.00006 0.00000 0.00782 0.00782 0.05945 D51 -1.88539 0.00015 0.00000 0.00911 0.00911 -1.87628 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.023083 0.001800 NO RMS Displacement 0.005940 0.001200 NO Predicted change in Energy=-5.432092D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.476853 -0.340400 1.714081 2 6 0 -0.303530 0.862021 0.845045 3 6 0 1.101650 0.944119 0.306958 4 6 0 1.589869 -0.357226 -0.216518 5 6 0 0.496471 -1.427221 -0.201116 6 6 0 -0.073827 -1.510511 1.192042 7 1 0 2.810263 2.157687 -0.082598 8 1 0 -0.942136 -0.216039 2.685000 9 1 0 -0.652512 1.797767 1.317218 10 6 0 1.804698 2.080033 0.305757 11 6 0 2.824607 -0.604583 -0.653459 12 1 0 0.799242 -2.398279 -0.640663 13 1 0 -0.151973 -2.475280 1.670990 14 1 0 3.141152 -1.567457 -1.030553 15 8 0 -0.534298 -0.960370 -1.102580 16 16 0 -1.324806 0.483392 -0.688003 17 8 0 -2.685530 0.235490 -0.232346 18 1 0 1.432904 3.014819 0.698142 19 1 0 3.613547 0.135143 -0.668196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493680 0.000000 3 C 2.474198 1.506921 0.000000 4 C 2.828221 2.489667 1.485222 0.000000 5 C 2.407596 2.641039 2.499527 1.529917 0.000000 6 C 1.343173 2.408750 2.861875 2.466170 1.507669 7 H 4.502625 3.497854 2.131633 2.798586 4.268401 8 H 1.083808 2.226088 3.343369 3.853543 3.444738 9 H 2.181769 1.104697 2.196913 3.467653 3.745137 10 C 3.612111 2.493795 1.335881 2.501830 3.777461 11 C 4.071201 3.765858 2.507880 1.332922 2.510292 12 H 3.377588 3.748732 3.487271 2.229549 1.108073 13 H 2.159888 3.441328 3.889016 3.329092 2.241359 14 H 4.704109 4.613683 3.500931 2.129270 2.775243 15 O 2.884656 2.677239 2.879271 2.379280 1.446745 16 S 2.677250 1.880585 2.662688 3.069897 2.684129 17 O 2.999747 2.688352 3.890468 4.316318 3.590364 18 H 3.992092 2.769715 2.133202 3.497417 4.627881 19 H 4.757389 4.261660 2.813359 2.131129 3.517855 6 7 8 9 10 6 C 0.000000 7 H 4.837185 0.000000 8 H 2.158366 5.232081 0.000000 9 H 3.360841 3.752311 2.451556 0.000000 10 C 4.148055 1.080746 4.298586 2.672191 0.000000 11 C 3.553520 2.820678 5.048231 4.663177 3.027784 12 H 2.215669 5.011234 4.342189 4.852596 4.686356 13 H 1.079944 5.771854 2.599374 4.316785 5.142305 14 H 3.908870 3.858083 5.683741 5.588260 4.108043 15 O 2.404158 4.684947 3.881511 3.671065 4.086363 16 S 3.012501 4.502063 3.465948 2.490075 3.651112 17 O 3.449404 5.824175 3.428442 2.995834 4.884060 18 H 4.795079 1.800374 4.475139 2.492676 1.079824 19 H 4.445828 2.253636 5.667583 4.990536 2.828978 11 12 13 14 15 11 C 0.000000 12 H 2.705478 0.000000 13 H 4.214570 2.500895 0.000000 14 H 1.081446 2.515318 4.355129 0.000000 15 O 3.407424 2.014765 3.183365 3.725946 0.000000 16 S 4.289815 3.580202 3.961582 4.926267 1.697417 17 O 5.589694 4.387151 4.170117 6.151259 2.610592 18 H 4.106547 5.612090 5.796504 5.186882 4.786920 19 H 1.081590 3.786726 5.144437 1.803692 4.312012 16 17 18 19 16 S 0.000000 17 O 1.456245 0.000000 18 H 3.991802 5.054897 0.000000 19 H 4.950656 6.314935 3.861944 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542849 -0.106357 1.719051 2 6 0 -0.334033 0.968130 0.702708 3 6 0 1.073203 0.939304 0.164501 4 6 0 1.523416 -0.432360 -0.184394 5 6 0 0.399196 -1.459306 -0.035542 6 6 0 -0.173956 -1.345293 1.354265 7 1 0 2.816750 2.042399 -0.371300 8 1 0 -1.004759 0.155864 2.663783 9 1 0 -0.655733 1.966758 1.048552 10 6 0 1.809160 2.044716 0.019555 11 6 0 2.750602 -0.769735 -0.580468 12 1 0 0.673656 -2.487381 -0.344669 13 1 0 -0.280502 -2.237396 1.953497 14 1 0 3.039041 -1.782023 -0.828664 15 8 0 -0.617054 -1.083267 -0.994135 16 16 0 -1.365212 0.424229 -0.772908 17 8 0 -2.732819 0.276771 -0.294832 18 1 0 1.464668 3.032739 0.286308 19 1 0 3.560838 -0.061254 -0.687289 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6619865 0.9798715 0.8647312 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2048512889 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\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\Ex3_altendoprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000756 -0.000006 -0.000017 Ang= -0.09 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) = -0.340830393575E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142622 -0.000107786 -0.000027685 2 6 0.000126009 0.000120330 -0.000092578 3 6 -0.000015025 0.000026466 0.000234253 4 6 -0.000008080 0.000040669 -0.000110098 5 6 -0.000149715 -0.000106907 -0.000100980 6 6 0.000156869 0.000045229 0.000129433 7 1 -0.000009159 0.000000223 -0.000021712 8 1 0.000021490 -0.000002456 0.000011722 9 1 0.000044223 0.000005677 0.000004477 10 6 -0.000040796 0.000013326 -0.000062302 11 6 0.000077884 -0.000041711 0.000110389 12 1 -0.000030646 -0.000001772 -0.000018054 13 1 -0.000024591 0.000000506 -0.000006667 14 1 -0.000001715 0.000005363 -0.000015096 15 8 0.000080753 0.000112967 -0.000025600 16 16 -0.000058120 -0.000092227 -0.000024527 17 8 -0.000024200 -0.000015904 0.000030101 18 1 -0.000000254 0.000000016 -0.000013207 19 1 -0.000002303 -0.000002010 -0.000001869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234253 RMS 0.000071838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088167 RMS 0.000028989 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -7.48D-06 DEPred=-5.43D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.28D-02 DXNew= 5.0454D-01 9.8315D-02 Trust test= 1.38D+00 RLast= 3.28D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00406 0.01176 0.01320 0.01450 0.01778 Eigenvalues --- 0.01971 0.02089 0.02937 0.02944 0.02974 Eigenvalues --- 0.03003 0.04927 0.05116 0.05422 0.07139 Eigenvalues --- 0.08047 0.08221 0.10619 0.11728 0.12416 Eigenvalues --- 0.14079 0.15974 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.18168 0.20773 0.21706 Eigenvalues --- 0.24998 0.25032 0.28140 0.29057 0.30022 Eigenvalues --- 0.31330 0.32311 0.32805 0.33168 0.34251 Eigenvalues --- 0.35538 0.35801 0.35819 0.35903 0.36000 Eigenvalues --- 0.36015 0.37184 0.51683 0.58137 0.59137 Eigenvalues --- 0.93459 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.56115447D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.60764 -0.60764 Iteration 1 RMS(Cart)= 0.00699221 RMS(Int)= 0.00001507 Iteration 2 RMS(Cart)= 0.00002358 RMS(Int)= 0.00000413 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82265 0.00008 -0.00002 0.00049 0.00046 2.82311 R2 2.53823 -0.00002 0.00004 0.00001 0.00005 2.53828 R3 2.04810 0.00000 0.00000 0.00001 0.00000 2.04810 R4 2.84767 -0.00009 0.00021 -0.00032 -0.00011 2.84756 R5 2.08758 -0.00001 0.00000 -0.00003 -0.00004 2.08754 R6 3.55379 0.00005 -0.00027 0.00017 -0.00010 3.55369 R7 2.80666 0.00006 -0.00013 0.00031 0.00019 2.80685 R8 2.52445 -0.00001 -0.00001 -0.00004 -0.00004 2.52440 R9 2.89112 0.00008 -0.00028 0.00031 0.00003 2.89115 R10 2.51886 0.00004 -0.00014 0.00018 0.00003 2.51889 R11 2.84908 0.00005 -0.00002 0.00033 0.00031 2.84939 R12 2.09395 0.00000 -0.00001 0.00000 0.00000 2.09395 R13 2.73395 -0.00002 0.00008 0.00000 0.00008 2.73403 R14 2.04080 0.00000 -0.00001 0.00000 -0.00002 2.04078 R15 2.04231 0.00000 -0.00001 0.00000 -0.00001 2.04230 R16 2.04057 0.00000 -0.00001 -0.00002 -0.00003 2.04055 R17 2.04364 0.00000 -0.00002 0.00001 -0.00001 2.04362 R18 2.04391 0.00000 -0.00005 0.00000 -0.00004 2.04386 R19 3.20765 -0.00004 -0.00008 -0.00022 -0.00030 3.20735 R20 2.75190 0.00003 -0.00009 0.00009 0.00000 2.75191 A1 2.02677 0.00000 -0.00006 0.00002 -0.00005 2.02672 A2 2.06992 0.00001 0.00000 0.00008 0.00008 2.07000 A3 2.18579 -0.00001 0.00001 -0.00004 -0.00003 2.18576 A4 1.93886 0.00000 0.00017 0.00039 0.00056 1.93942 A5 1.97856 0.00001 0.00008 0.00025 0.00033 1.97889 A6 1.82265 -0.00005 -0.00101 -0.00085 -0.00185 1.82079 A7 1.98346 -0.00003 0.00003 -0.00046 -0.00043 1.98303 A8 1.79905 0.00004 0.00075 0.00040 0.00115 1.80020 A9 1.92562 0.00002 -0.00007 0.00025 0.00018 1.92580 A10 1.96562 0.00000 0.00000 0.00013 0.00011 1.96573 A11 2.13814 0.00001 0.00014 -0.00010 0.00004 2.13818 A12 2.17940 0.00000 -0.00013 -0.00005 -0.00017 2.17923 A13 1.95446 0.00000 -0.00022 -0.00025 -0.00049 1.95397 A14 2.19277 0.00000 0.00018 0.00007 0.00025 2.19303 A15 2.13595 0.00000 0.00004 0.00017 0.00022 2.13617 A16 1.89471 -0.00006 -0.00065 -0.00127 -0.00192 1.89279 A17 1.99723 0.00002 -0.00006 0.00037 0.00031 1.99754 A18 1.85171 0.00001 0.00053 -0.00002 0.00050 1.85221 A19 2.00589 0.00001 0.00011 0.00021 0.00033 2.00621 A20 1.90085 0.00002 0.00010 0.00106 0.00116 1.90201 A21 1.80318 -0.00001 0.00009 -0.00022 -0.00012 1.80306 A22 2.00922 0.00000 0.00000 -0.00002 -0.00003 2.00919 A23 2.19465 -0.00001 0.00002 -0.00007 -0.00004 2.19460 A24 2.07891 0.00000 0.00002 0.00004 0.00006 2.07897 A25 2.15447 -0.00001 -0.00003 -0.00008 -0.00010 2.15436 A26 2.15864 0.00001 0.00003 0.00007 0.00010 2.15874 A27 1.97005 0.00000 0.00000 0.00002 0.00002 1.97007 A28 2.15397 0.00000 -0.00002 0.00004 0.00002 2.15399 A29 2.15705 0.00000 -0.00002 0.00000 -0.00002 2.15702 A30 1.97217 0.00000 0.00004 -0.00004 0.00000 1.97217 A31 2.04215 0.00001 0.00009 0.00044 0.00051 2.04266 A32 1.68851 0.00002 -0.00020 -0.00029 -0.00051 1.68800 A33 1.86152 0.00000 -0.00045 0.00009 -0.00036 1.86116 A34 1.94635 0.00001 -0.00068 0.00018 -0.00049 1.94586 D1 -0.88646 -0.00001 -0.00100 0.00138 0.00038 -0.88608 D2 3.13816 0.00001 -0.00127 0.00147 0.00020 3.13835 D3 1.04153 0.00002 -0.00058 0.00158 0.00099 1.04253 D4 2.29333 -0.00003 0.00044 -0.00023 0.00022 2.29355 D5 0.03477 -0.00001 0.00018 -0.00015 0.00003 0.03480 D6 -2.06186 -0.00001 0.00087 -0.00004 0.00083 -2.06103 D7 0.00076 -0.00005 0.00251 -0.00163 0.00088 0.00164 D8 -3.10999 0.00000 0.00100 0.00029 0.00130 -3.10869 D9 3.10128 -0.00002 0.00095 0.00011 0.00106 3.10234 D10 -0.00946 0.00002 -0.00055 0.00203 0.00148 -0.00799 D11 0.79919 0.00000 -0.00305 -0.00203 -0.00508 0.79411 D12 -2.34965 -0.00004 -0.00156 -0.00582 -0.00738 -2.35703 D13 3.05515 0.00000 -0.00276 -0.00173 -0.00449 3.05066 D14 -0.09369 -0.00004 -0.00127 -0.00553 -0.00679 -0.10049 D15 -1.14393 0.00003 -0.00235 -0.00142 -0.00376 -1.14769 D16 1.99041 -0.00001 -0.00086 -0.00521 -0.00606 1.98435 D17 -1.00222 -0.00003 -0.00318 -0.00201 -0.00519 -1.00741 D18 1.00302 -0.00001 -0.00411 -0.00190 -0.00601 0.99701 D19 1.02551 -0.00003 -0.00307 -0.00175 -0.00483 1.02068 D20 3.03075 -0.00001 -0.00401 -0.00164 -0.00565 3.02510 D21 -3.13399 -0.00003 -0.00263 -0.00194 -0.00457 -3.13856 D22 -1.12875 -0.00001 -0.00357 -0.00183 -0.00540 -1.13415 D23 0.09495 0.00002 0.00478 0.00277 0.00755 0.10250 D24 -3.04397 0.00003 0.00616 0.00537 0.01153 -3.03245 D25 -3.03919 0.00006 0.00325 0.00666 0.00992 -3.02927 D26 0.10507 0.00007 0.00463 0.00927 0.01389 0.11897 D27 -3.13363 0.00004 -0.00081 0.00320 0.00238 -3.13125 D28 0.01599 0.00001 -0.00091 0.00160 0.00069 0.01669 D29 -0.00020 0.00000 0.00087 -0.00107 -0.00021 -0.00040 D30 -3.13376 -0.00003 0.00077 -0.00266 -0.00190 -3.13565 D31 -0.93677 -0.00004 -0.00334 -0.00261 -0.00596 -0.94273 D32 3.07998 -0.00002 -0.00287 -0.00211 -0.00498 3.07500 D33 1.10381 -0.00003 -0.00328 -0.00202 -0.00530 1.09851 D34 2.20226 -0.00005 -0.00467 -0.00512 -0.00979 2.19247 D35 -0.06418 -0.00003 -0.00420 -0.00461 -0.00881 -0.07299 D36 -2.04035 -0.00004 -0.00460 -0.00452 -0.00913 -2.04948 D37 -3.13855 0.00001 -0.00098 -0.00061 -0.00159 -3.14014 D38 0.00291 -0.00001 -0.00049 -0.00161 -0.00210 0.00081 D39 0.00598 0.00002 0.00053 0.00224 0.00278 0.00875 D40 -3.13575 0.00000 0.00102 0.00125 0.00227 -3.13348 D41 0.91114 0.00003 -0.00072 0.00198 0.00125 0.91239 D42 -2.25911 0.00000 0.00068 0.00019 0.00086 -2.25825 D43 -3.11039 0.00002 -0.00129 0.00155 0.00026 -3.11014 D44 0.00254 -0.00002 0.00011 -0.00024 -0.00013 0.00241 D45 -1.09767 0.00004 -0.00105 0.00212 0.00108 -1.09659 D46 2.01526 0.00000 0.00035 0.00033 0.00069 2.01595 D47 -1.10370 0.00000 -0.00321 -0.00193 -0.00514 -1.10884 D48 0.93275 -0.00005 -0.00365 -0.00290 -0.00655 0.92621 D49 3.07271 -0.00003 -0.00341 -0.00224 -0.00566 3.06705 D50 0.05945 0.00006 0.00475 0.00295 0.00771 0.06716 D51 -1.87628 0.00005 0.00554 0.00293 0.00847 -1.86781 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.028875 0.001800 NO RMS Displacement 0.006991 0.001200 NO Predicted change in Energy=-3.307786D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.475160 -0.342353 1.713418 2 6 0 -0.302212 0.862359 0.847064 3 6 0 1.101650 0.944878 0.305771 4 6 0 1.590257 -0.356980 -0.216346 5 6 0 0.494685 -1.424834 -0.206176 6 6 0 -0.074253 -1.511489 1.187511 7 1 0 2.806417 2.160304 -0.094237 8 1 0 -0.938366 -0.220126 2.685601 9 1 0 -0.649090 1.797417 1.322094 10 6 0 1.802600 2.082037 0.298479 11 6 0 2.827631 -0.607441 -0.644019 12 1 0 0.795559 -2.394846 -0.649315 13 1 0 -0.153506 -2.477569 1.663610 14 1 0 3.144506 -1.570998 -1.019065 15 8 0 -0.534997 -0.952649 -1.106171 16 16 0 -1.329029 0.486456 -0.682887 17 8 0 -2.686438 0.230974 -0.221559 18 1 0 1.430234 3.017632 0.688345 19 1 0 3.618450 0.130334 -0.652916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493925 0.000000 3 C 2.474825 1.506863 0.000000 4 C 2.826685 2.489793 1.485321 0.000000 5 C 2.407738 2.641138 2.499206 1.529932 0.000000 6 C 1.343199 2.408947 2.862508 2.464609 1.507834 7 H 4.505514 3.497754 2.131548 2.798335 4.267300 8 H 1.083809 2.226362 3.344023 3.851488 3.444900 9 H 2.182201 1.104677 2.196549 3.467405 3.745228 10 C 3.614956 2.493751 1.335857 2.501787 3.776700 11 C 4.066473 3.765575 2.508147 1.332940 2.510472 12 H 3.377863 3.748818 3.487067 2.229776 1.108071 13 H 2.159881 3.441508 3.890024 3.327438 2.241541 14 H 4.698724 4.613407 3.501154 2.129292 2.775554 15 O 2.885502 2.676484 2.876248 2.379772 1.446788 16 S 2.675498 1.880533 2.663794 3.074293 2.684439 17 O 2.993758 2.687961 3.890674 4.316924 3.586291 18 H 3.996349 2.769795 2.133223 3.497439 4.627194 19 H 4.751905 4.261149 2.813688 2.131111 3.517958 6 7 8 9 10 6 C 0.000000 7 H 4.839753 0.000000 8 H 2.158376 5.236158 0.000000 9 H 3.361162 3.752094 2.452205 0.000000 10 C 4.150468 1.080741 4.302465 2.671999 0.000000 11 C 3.548624 2.821901 5.041737 4.662245 3.028578 12 H 2.216037 5.010095 4.342531 4.852683 4.685608 13 H 1.079936 5.775902 2.599331 4.317145 5.145866 14 H 3.902938 3.859045 5.676201 5.587362 4.108686 15 O 2.405320 4.677556 3.882890 3.670470 4.080039 16 S 3.010753 4.500021 3.463898 2.490157 3.649117 17 O 3.441681 5.823228 3.422109 2.997898 4.883475 18 H 4.798499 1.800368 4.481337 2.492821 1.079810 19 H 4.440586 2.256612 5.659778 4.989161 2.830478 11 12 13 14 15 11 C 0.000000 12 H 2.706318 0.000000 13 H 4.208290 2.501438 0.000000 14 H 1.081440 2.516544 4.346896 0.000000 15 O 3.411747 2.014703 3.184745 3.732115 0.000000 16 S 4.298365 3.580070 3.958957 4.935448 1.697256 17 O 5.593421 4.382032 4.160025 6.154919 2.610019 18 H 4.107197 5.611334 5.801432 5.187437 4.779702 19 H 1.081566 3.787513 5.137616 1.803668 4.316180 16 17 18 19 16 S 0.000000 17 O 1.456246 0.000000 18 H 3.987563 5.053749 0.000000 19 H 4.960369 6.320427 3.863128 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542189 -0.114639 1.716848 2 6 0 -0.333612 0.965493 0.706095 3 6 0 1.072907 0.939497 0.166034 4 6 0 1.525101 -0.431127 -0.184808 5 6 0 0.399559 -1.457981 -0.045465 6 6 0 -0.173875 -1.351679 1.345016 7 1 0 2.812229 2.046295 -0.375495 8 1 0 -1.003304 0.142508 2.663363 9 1 0 -0.654500 1.962478 1.057326 10 6 0 1.805955 2.046500 0.018730 11 6 0 2.755535 -0.768258 -0.570946 12 1 0 0.673415 -2.484303 -0.360881 13 1 0 -0.281371 -2.247177 1.938977 14 1 0 3.045459 -1.780015 -0.819549 15 8 0 -0.614803 -1.074743 -1.003271 16 16 0 -1.368231 0.428032 -0.769405 17 8 0 -2.733109 0.271107 -0.286564 18 1 0 1.459743 3.033961 0.285279 19 1 0 3.567049 -0.059996 -0.668896 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647799 0.9797881 0.8640405 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2229665972 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\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\Ex3_altendoprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001835 -0.000014 -0.000435 Ang= -0.22 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) = -0.340868863569E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022541 -0.000046652 -0.000018139 2 6 0.000080581 0.000007920 0.000040619 3 6 -0.000073325 -0.000021433 0.000051001 4 6 0.000048982 0.000019879 0.000008950 5 6 -0.000106558 -0.000068109 -0.000072460 6 6 0.000026705 0.000051446 0.000019044 7 1 0.000013849 -0.000007791 0.000019543 8 1 0.000007716 0.000004028 -0.000006796 9 1 0.000027369 -0.000014857 0.000029733 10 6 -0.000053029 0.000048777 -0.000132676 11 6 -0.000011950 0.000009030 0.000039471 12 1 -0.000032725 0.000015443 -0.000003772 13 1 0.000011218 0.000002832 0.000000549 14 1 -0.000007163 0.000009920 -0.000015260 15 8 0.000093303 0.000063862 0.000085262 16 16 0.000073489 -0.000108958 -0.000098163 17 8 -0.000097635 0.000042466 0.000011674 18 1 0.000019171 -0.000009785 0.000032633 19 1 0.000002543 0.000001980 0.000008787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132676 RMS 0.000048949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100235 RMS 0.000025292 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.85D-06 DEPred=-3.31D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.85D-02 DXNew= 5.0454D-01 1.1536D-01 Trust test= 1.16D+00 RLast= 3.85D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00297 0.01176 0.01321 0.01558 0.01789 Eigenvalues --- 0.02027 0.02095 0.02938 0.02970 0.03000 Eigenvalues --- 0.03056 0.04936 0.05118 0.05434 0.07322 Eigenvalues --- 0.08084 0.08218 0.10616 0.11807 0.12528 Eigenvalues --- 0.14166 0.15975 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.18125 0.20765 0.21829 Eigenvalues --- 0.25002 0.25068 0.28114 0.29080 0.30085 Eigenvalues --- 0.31337 0.32311 0.32811 0.33168 0.34400 Eigenvalues --- 0.35540 0.35803 0.35819 0.35904 0.36000 Eigenvalues --- 0.36014 0.37382 0.51665 0.58148 0.59139 Eigenvalues --- 0.93680 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.94913840D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19663 -0.20100 0.00436 Iteration 1 RMS(Cart)= 0.00275107 RMS(Int)= 0.00000199 Iteration 2 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82311 0.00000 0.00009 0.00001 0.00010 2.82321 R2 2.53828 -0.00003 0.00001 -0.00008 -0.00007 2.53820 R3 2.04810 -0.00001 0.00000 -0.00003 -0.00003 2.04807 R4 2.84756 -0.00008 -0.00002 -0.00022 -0.00025 2.84731 R5 2.08754 -0.00001 -0.00001 -0.00003 -0.00004 2.08750 R6 3.55369 0.00006 -0.00002 0.00015 0.00013 3.55382 R7 2.80685 -0.00003 0.00004 -0.00006 -0.00002 2.80683 R8 2.52440 0.00002 -0.00001 0.00003 0.00003 2.52443 R9 2.89115 0.00003 0.00001 0.00013 0.00013 2.89129 R10 2.51889 -0.00003 0.00001 -0.00010 -0.00009 2.51880 R11 2.84939 0.00000 0.00006 -0.00014 -0.00008 2.84931 R12 2.09395 -0.00002 0.00000 -0.00008 -0.00008 2.09387 R13 2.73403 -0.00010 0.00002 -0.00022 -0.00021 2.73383 R14 2.04078 0.00000 0.00000 -0.00001 -0.00002 2.04077 R15 2.04230 0.00001 0.00000 0.00001 0.00001 2.04232 R16 2.04055 0.00000 -0.00001 -0.00001 -0.00002 2.04053 R17 2.04362 -0.00001 0.00000 -0.00002 -0.00003 2.04360 R18 2.04386 0.00000 -0.00001 0.00000 -0.00001 2.04386 R19 3.20735 -0.00005 -0.00006 -0.00017 -0.00023 3.20712 R20 2.75191 0.00009 0.00000 0.00008 0.00008 2.75199 A1 2.02672 -0.00001 -0.00001 0.00010 0.00009 2.02682 A2 2.07000 0.00000 0.00002 -0.00009 -0.00007 2.06993 A3 2.18576 0.00001 -0.00001 -0.00001 -0.00002 2.18575 A4 1.93942 0.00002 0.00011 0.00036 0.00046 1.93988 A5 1.97889 0.00000 0.00006 -0.00012 -0.00005 1.97884 A6 1.82079 0.00001 -0.00036 0.00009 -0.00027 1.82052 A7 1.98303 -0.00002 -0.00008 -0.00004 -0.00013 1.98291 A8 1.80020 -0.00004 0.00022 -0.00064 -0.00042 1.79978 A9 1.92580 0.00002 0.00004 0.00033 0.00037 1.92617 A10 1.96573 0.00001 0.00002 0.00000 0.00002 1.96574 A11 2.13818 0.00001 0.00001 0.00008 0.00009 2.13828 A12 2.17923 -0.00002 -0.00003 -0.00009 -0.00012 2.17911 A13 1.95397 -0.00001 -0.00010 -0.00006 -0.00016 1.95380 A14 2.19303 -0.00002 0.00005 -0.00009 -0.00004 2.19298 A15 2.13617 0.00004 0.00004 0.00015 0.00020 2.13637 A16 1.89279 -0.00002 -0.00037 -0.00044 -0.00082 1.89197 A17 1.99754 0.00002 0.00006 0.00027 0.00033 1.99788 A18 1.85221 -0.00003 0.00009 0.00008 0.00017 1.85238 A19 2.00621 0.00000 0.00006 0.00009 0.00015 2.00637 A20 1.90201 0.00003 0.00023 0.00014 0.00037 1.90238 A21 1.80306 -0.00001 -0.00003 -0.00011 -0.00013 1.80292 A22 2.00919 0.00001 -0.00001 -0.00002 -0.00002 2.00917 A23 2.19460 0.00000 -0.00001 0.00004 0.00003 2.19464 A24 2.07897 -0.00001 0.00001 -0.00001 0.00000 2.07898 A25 2.15436 -0.00001 -0.00002 -0.00005 -0.00007 2.15429 A26 2.15874 0.00001 0.00002 0.00005 0.00007 2.15881 A27 1.97007 0.00000 0.00000 -0.00001 -0.00001 1.97006 A28 2.15399 0.00000 0.00000 0.00000 0.00001 2.15400 A29 2.15702 0.00000 0.00000 -0.00003 -0.00004 2.15699 A30 1.97217 0.00000 0.00000 0.00003 0.00003 1.97220 A31 2.04266 0.00004 0.00010 0.00033 0.00042 2.04308 A32 1.68800 -0.00003 -0.00010 -0.00020 -0.00030 1.68770 A33 1.86116 0.00002 -0.00007 0.00019 0.00012 1.86128 A34 1.94586 0.00004 -0.00009 0.00061 0.00052 1.94638 D1 -0.88608 0.00001 0.00008 0.00028 0.00036 -0.88572 D2 3.13835 0.00001 0.00005 0.00013 0.00017 3.13853 D3 1.04253 -0.00002 0.00020 -0.00027 -0.00007 1.04246 D4 2.29355 0.00000 0.00004 0.00023 0.00027 2.29381 D5 0.03480 0.00001 0.00001 0.00007 0.00008 0.03488 D6 -2.06103 -0.00002 0.00016 -0.00032 -0.00016 -2.06119 D7 0.00164 -0.00001 0.00015 0.00030 0.00046 0.00209 D8 -3.10869 -0.00001 0.00025 -0.00025 0.00000 -3.10869 D9 3.10234 -0.00001 0.00020 0.00035 0.00056 3.10290 D10 -0.00799 0.00000 0.00029 -0.00019 0.00010 -0.00788 D11 0.79411 -0.00002 -0.00098 -0.00182 -0.00279 0.79132 D12 -2.35703 -0.00002 -0.00144 -0.00240 -0.00384 -2.36087 D13 3.05066 -0.00002 -0.00086 -0.00170 -0.00256 3.04810 D14 -0.10049 -0.00002 -0.00133 -0.00228 -0.00361 -0.10409 D15 -1.14769 -0.00002 -0.00072 -0.00173 -0.00245 -1.15014 D16 1.98435 -0.00002 -0.00119 -0.00231 -0.00350 1.98085 D17 -1.00741 0.00001 -0.00100 -0.00007 -0.00107 -1.00848 D18 0.99701 0.00004 -0.00115 0.00056 -0.00059 0.99641 D19 1.02068 0.00002 -0.00093 0.00010 -0.00083 1.01985 D20 3.02510 0.00006 -0.00108 0.00073 -0.00036 3.02474 D21 -3.13856 -0.00001 -0.00088 -0.00016 -0.00104 -3.13961 D22 -1.13415 0.00003 -0.00104 0.00047 -0.00057 -1.13471 D23 0.10250 0.00002 0.00145 0.00233 0.00378 0.10628 D24 -3.03245 0.00002 0.00222 0.00220 0.00442 -3.02802 D25 -3.02927 0.00003 0.00193 0.00292 0.00485 -3.02443 D26 0.11897 0.00002 0.00270 0.00280 0.00549 0.12446 D27 -3.13125 -0.00002 0.00047 -0.00057 -0.00009 -3.13134 D28 0.01669 0.00004 0.00014 0.00165 0.00179 0.01848 D29 -0.00040 -0.00002 -0.00005 -0.00122 -0.00127 -0.00167 D30 -3.13565 0.00003 -0.00038 0.00099 0.00061 -3.13504 D31 -0.94273 -0.00001 -0.00115 -0.00161 -0.00276 -0.94549 D32 3.07500 -0.00001 -0.00096 -0.00157 -0.00253 3.07247 D33 1.09851 0.00000 -0.00102 -0.00163 -0.00265 1.09587 D34 2.19247 0.00000 -0.00189 -0.00150 -0.00339 2.18909 D35 -0.07299 -0.00001 -0.00170 -0.00145 -0.00315 -0.07614 D36 -2.04948 0.00001 -0.00176 -0.00151 -0.00327 -2.05275 D37 -3.14014 0.00002 -0.00031 0.00059 0.00028 -3.13986 D38 0.00081 0.00001 -0.00041 0.00041 0.00000 0.00081 D39 0.00875 0.00001 0.00054 0.00045 0.00099 0.00974 D40 -3.13348 0.00000 0.00044 0.00027 0.00071 -3.13277 D41 0.91239 0.00000 0.00025 0.00007 0.00032 0.91272 D42 -2.25825 -0.00001 0.00016 0.00058 0.00075 -2.25750 D43 -3.11014 0.00001 0.00006 0.00013 0.00019 -3.10995 D44 0.00241 0.00001 -0.00003 0.00064 0.00061 0.00302 D45 -1.09659 0.00003 0.00022 0.00014 0.00036 -1.09623 D46 2.01595 0.00002 0.00013 0.00065 0.00079 2.01674 D47 -1.10884 0.00000 -0.00099 -0.00010 -0.00108 -1.10993 D48 0.92621 -0.00003 -0.00126 -0.00050 -0.00177 0.92444 D49 3.06705 -0.00001 -0.00109 -0.00039 -0.00148 3.06558 D50 0.06716 0.00001 0.00148 0.00046 0.00195 0.06910 D51 -1.86781 -0.00001 0.00163 0.00018 0.00181 -1.86600 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.011682 0.001800 NO RMS Displacement 0.002751 0.001200 NO Predicted change in Energy=-5.954485D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.474360 -0.343556 1.713404 2 6 0 -0.301602 0.862152 0.848306 3 6 0 1.101433 0.945043 0.305289 4 6 0 1.590417 -0.357079 -0.215787 5 6 0 0.494019 -1.424205 -0.207852 6 6 0 -0.074405 -1.512259 1.185911 7 1 0 2.804511 2.161258 -0.099369 8 1 0 -0.936656 -0.222199 2.686113 9 1 0 -0.647558 1.796772 1.324825 10 6 0 1.801193 2.082924 0.294625 11 6 0 2.828709 -0.608360 -0.640155 12 1 0 0.793983 -2.393750 -0.652526 13 1 0 -0.153701 -2.478834 1.660978 14 1 0 3.145813 -1.571986 -1.014790 15 8 0 -0.535166 -0.949846 -1.107097 16 16 0 -1.329872 0.487964 -0.681175 17 8 0 -2.686863 0.231546 -0.218998 18 1 0 1.428972 3.018675 0.684233 19 1 0 3.620072 0.128849 -0.646734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493979 0.000000 3 C 2.475156 1.506733 0.000000 4 C 2.825821 2.489689 1.485310 0.000000 5 C 2.407652 2.641194 2.499120 1.530003 0.000000 6 C 1.343160 2.409029 2.862940 2.463906 1.507792 7 H 4.506799 3.497671 2.131526 2.798142 4.266812 8 H 1.083793 2.226352 3.344336 3.850365 3.444805 9 H 2.182200 1.104659 2.196330 3.467144 3.745262 10 C 3.616473 2.493710 1.335871 2.501712 3.776393 11 C 4.064434 3.765204 2.508068 1.332890 2.510630 12 H 3.377812 3.748826 3.487044 2.230040 1.108030 13 H 2.159857 3.441584 3.890526 3.326566 2.241498 14 H 4.696567 4.613114 3.501076 2.129240 2.775788 15 O 2.885570 2.676095 2.874699 2.379897 1.446679 16 S 2.675320 1.880603 2.663321 3.075511 2.684586 17 O 2.993342 2.688173 3.890391 4.317594 3.586035 18 H 3.998307 2.769909 2.133267 3.497401 4.627000 19 H 4.749504 4.260563 2.813550 2.131042 3.518068 6 7 8 9 10 6 C 0.000000 7 H 4.840954 0.000000 8 H 2.158318 5.237948 0.000000 9 H 3.361173 3.752060 2.452126 0.000000 10 C 4.151819 1.080747 4.304488 2.671998 0.000000 11 C 3.546776 2.822024 5.038963 4.661570 3.028632 12 H 2.216072 5.009621 4.342494 4.852672 4.685315 13 H 1.079928 5.777569 2.599293 4.317140 5.147637 14 H 3.900828 3.858964 5.673197 5.586769 4.108643 15 O 2.405514 4.674177 3.883182 3.670257 4.076897 16 S 3.010498 4.497948 3.463752 2.490495 3.646869 17 O 3.440867 5.821795 3.421810 2.998681 4.882014 18 H 4.800124 1.800361 4.484081 2.493067 1.079801 19 H 4.438579 2.257307 5.656401 4.988153 2.830705 11 12 13 14 15 11 C 0.000000 12 H 2.707005 0.000000 13 H 4.205788 2.501528 0.000000 14 H 1.081426 2.517466 4.343835 0.000000 15 O 3.413254 2.014481 3.185209 3.734325 0.000000 16 S 4.300861 3.579924 3.958655 4.938264 1.697134 17 O 5.595029 4.381372 4.159012 6.156795 2.610404 18 H 4.107146 5.611103 5.803576 5.187330 4.776595 19 H 1.081562 3.788181 5.134872 1.803671 4.317583 16 17 18 19 16 S 0.000000 17 O 1.456291 0.000000 18 H 3.984979 5.052130 0.000000 19 H 4.963073 6.322257 3.863092 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541497 -0.120489 1.716378 2 6 0 -0.333766 0.963145 0.709125 3 6 0 1.072064 0.939639 0.167524 4 6 0 1.525811 -0.429996 -0.185124 5 6 0 0.400278 -1.457599 -0.050536 6 6 0 -0.173039 -1.356164 1.340311 7 1 0 2.808933 2.049272 -0.375988 8 1 0 -1.002121 0.133413 2.663988 9 1 0 -0.654629 1.958833 1.063983 10 6 0 1.803077 2.047885 0.019318 11 6 0 2.757484 -0.765717 -0.568361 12 1 0 0.674138 -2.482716 -0.369702 13 1 0 -0.279975 -2.253650 1.931350 14 1 0 3.048507 -1.776722 -0.818677 15 8 0 -0.613653 -1.070881 -1.007234 16 16 0 -1.369066 0.429832 -0.767493 17 8 0 -2.733520 0.269918 -0.284300 18 1 0 1.456157 3.034602 0.287658 19 1 0 3.568964 -0.056872 -0.662247 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654332 0.9798848 0.8638741 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2296565369 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\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\Ex3_altendoprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001224 -0.000029 -0.000338 Ang= -0.15 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) = -0.340876669296E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019775 0.000026498 -0.000002892 2 6 0.000007757 -0.000019408 0.000078043 3 6 -0.000023552 0.000002489 0.000012548 4 6 0.000005259 -0.000002003 -0.000024838 5 6 -0.000036077 -0.000029878 -0.000053382 6 6 0.000016848 -0.000000965 0.000029293 7 1 -0.000003536 0.000003734 -0.000019002 8 1 -0.000005666 0.000005119 -0.000001506 9 1 0.000004616 -0.000012972 0.000024719 10 6 0.000003698 0.000009110 0.000002087 11 6 0.000017343 -0.000001553 -0.000005859 12 1 -0.000003911 0.000008669 -0.000004480 13 1 0.000003905 -0.000003221 0.000004641 14 1 0.000000907 0.000001388 -0.000004096 15 8 0.000026425 0.000046199 0.000053631 16 16 0.000032508 -0.000074724 -0.000087675 17 8 -0.000033226 0.000039466 0.000000373 18 1 -0.000001952 0.000000547 -0.000010708 19 1 0.000008429 0.000001506 0.000009104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087675 RMS 0.000026497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056991 RMS 0.000016260 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.81D-07 DEPred=-5.95D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.52D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00233 0.01177 0.01324 0.01473 0.01772 Eigenvalues --- 0.01990 0.02112 0.02929 0.02961 0.02999 Eigenvalues --- 0.03467 0.04937 0.05121 0.05350 0.07044 Eigenvalues --- 0.08082 0.08179 0.10612 0.11778 0.12532 Eigenvalues --- 0.14165 0.15971 0.15994 0.15998 0.16000 Eigenvalues --- 0.16000 0.16007 0.17969 0.21017 0.21554 Eigenvalues --- 0.24945 0.25040 0.28060 0.29033 0.30751 Eigenvalues --- 0.31249 0.32018 0.32808 0.33168 0.34246 Eigenvalues --- 0.35546 0.35804 0.35823 0.35903 0.36007 Eigenvalues --- 0.36014 0.37147 0.51981 0.58138 0.59447 Eigenvalues --- 0.93448 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-9.16654658D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45628 -0.32918 -0.31843 0.19132 Iteration 1 RMS(Cart)= 0.00201818 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82321 -0.00002 0.00011 -0.00017 -0.00006 2.82315 R2 2.53820 0.00002 -0.00004 0.00004 0.00000 2.53820 R3 2.04807 0.00000 -0.00001 0.00001 -0.00001 2.04807 R4 2.84731 0.00000 -0.00019 0.00016 -0.00003 2.84728 R5 2.08750 0.00000 -0.00002 0.00000 -0.00002 2.08748 R6 3.55382 0.00006 0.00013 0.00016 0.00029 3.55412 R7 2.80683 0.00001 0.00005 0.00003 0.00008 2.80691 R8 2.52443 0.00001 0.00001 0.00003 0.00004 2.52447 R9 2.89129 0.00001 0.00015 -0.00003 0.00012 2.89141 R10 2.51880 0.00002 0.00001 -0.00001 -0.00001 2.51879 R11 2.84931 0.00004 0.00001 0.00005 0.00006 2.84938 R12 2.09387 -0.00001 -0.00003 -0.00003 -0.00006 2.09382 R13 2.73383 -0.00004 -0.00011 -0.00006 -0.00017 2.73366 R14 2.04077 0.00000 0.00000 0.00002 0.00001 2.04078 R15 2.04232 0.00000 0.00001 0.00001 0.00002 2.04233 R16 2.04053 0.00000 -0.00001 -0.00001 -0.00002 2.04051 R17 2.04360 0.00000 -0.00001 0.00000 -0.00001 2.04359 R18 2.04386 0.00001 0.00001 0.00001 0.00002 2.04387 R19 3.20712 -0.00004 -0.00012 -0.00012 -0.00024 3.20688 R20 2.75199 0.00002 0.00007 -0.00002 0.00005 2.75204 A1 2.02682 -0.00001 0.00005 0.00003 0.00009 2.02690 A2 2.06993 0.00000 -0.00002 -0.00008 -0.00010 2.06982 A3 2.18575 0.00001 -0.00001 0.00004 0.00002 2.18577 A4 1.93988 0.00002 0.00023 0.00024 0.00047 1.94036 A5 1.97884 -0.00001 -0.00001 -0.00022 -0.00022 1.97862 A6 1.82052 0.00002 -0.00004 0.00018 0.00013 1.82065 A7 1.98291 0.00000 -0.00012 0.00018 0.00006 1.98297 A8 1.79978 -0.00005 -0.00028 -0.00054 -0.00082 1.79896 A9 1.92617 0.00001 0.00021 0.00012 0.00033 1.92650 A10 1.96574 0.00001 0.00002 0.00002 0.00004 1.96579 A11 2.13828 0.00000 0.00000 0.00007 0.00007 2.13835 A12 2.17911 -0.00001 -0.00004 -0.00009 -0.00013 2.17898 A13 1.95380 -0.00002 -0.00007 -0.00009 -0.00015 1.95365 A14 2.19298 0.00000 -0.00004 0.00002 -0.00002 2.19297 A15 2.13637 0.00002 0.00011 0.00006 0.00017 2.13654 A16 1.89197 0.00001 -0.00041 -0.00003 -0.00044 1.89152 A17 1.99788 0.00000 0.00021 -0.00006 0.00015 1.99803 A18 1.85238 -0.00002 -0.00002 0.00009 0.00007 1.85245 A19 2.00637 0.00000 0.00008 0.00007 0.00014 2.00651 A20 1.90238 0.00001 0.00028 -0.00011 0.00017 1.90255 A21 1.80292 0.00000 -0.00010 0.00005 -0.00005 1.80287 A22 2.00917 0.00000 -0.00002 -0.00001 -0.00002 2.00915 A23 2.19464 0.00000 0.00000 0.00001 0.00001 2.19465 A24 2.07898 0.00000 0.00000 0.00001 0.00001 2.07899 A25 2.15429 0.00000 -0.00004 -0.00001 -0.00004 2.15425 A26 2.15881 0.00000 0.00003 0.00002 0.00005 2.15886 A27 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A28 2.15400 0.00000 0.00001 0.00000 0.00002 2.15402 A29 2.15699 0.00000 -0.00001 -0.00001 -0.00002 2.15697 A30 1.97220 0.00000 0.00000 0.00000 0.00000 1.97220 A31 2.04308 0.00003 0.00023 0.00017 0.00041 2.04349 A32 1.68770 -0.00002 -0.00014 -0.00009 -0.00022 1.68748 A33 1.86128 0.00000 0.00015 -0.00007 0.00008 1.86136 A34 1.94638 0.00003 0.00039 0.00032 0.00071 1.94708 D1 -0.88572 0.00002 0.00053 0.00018 0.00071 -0.88502 D2 3.13853 0.00001 0.00050 -0.00011 0.00040 3.13893 D3 1.04246 -0.00002 0.00028 -0.00025 0.00003 1.04249 D4 2.29381 0.00001 0.00001 0.00053 0.00054 2.29435 D5 0.03488 0.00001 -0.00002 0.00024 0.00023 0.03511 D6 -2.06119 -0.00002 -0.00024 0.00010 -0.00014 -2.06133 D7 0.00209 -0.00001 -0.00047 0.00025 -0.00022 0.00187 D8 -3.10869 0.00000 -0.00015 -0.00007 -0.00022 -3.10891 D9 3.10290 -0.00001 0.00009 -0.00013 -0.00004 3.10285 D10 -0.00788 0.00000 0.00041 -0.00045 -0.00004 -0.00793 D11 0.79132 0.00000 -0.00096 -0.00085 -0.00181 0.78950 D12 -2.36087 -0.00001 -0.00220 -0.00108 -0.00327 -2.36415 D13 3.04810 0.00000 -0.00087 -0.00078 -0.00165 3.04645 D14 -0.10409 -0.00001 -0.00211 -0.00100 -0.00311 -0.10720 D15 -1.15014 -0.00001 -0.00086 -0.00088 -0.00174 -1.15189 D16 1.98085 -0.00002 -0.00210 -0.00111 -0.00320 1.97765 D17 -1.00848 0.00001 -0.00015 0.00020 0.00006 -1.00842 D18 0.99641 0.00003 0.00026 0.00049 0.00075 0.99716 D19 1.01985 0.00002 -0.00002 0.00033 0.00030 1.02015 D20 3.02474 0.00004 0.00038 0.00062 0.00100 3.02574 D21 -3.13961 0.00000 -0.00023 0.00029 0.00006 -3.13954 D22 -1.13471 0.00002 0.00018 0.00058 0.00076 -1.13395 D23 0.10628 0.00001 0.00118 0.00104 0.00221 0.10849 D24 -3.02802 0.00001 0.00154 0.00121 0.00275 -3.02527 D25 -3.02443 0.00002 0.00245 0.00126 0.00371 -3.02071 D26 0.12446 0.00002 0.00282 0.00143 0.00425 0.12871 D27 -3.13134 0.00002 0.00052 0.00082 0.00133 -3.13001 D28 0.01848 0.00000 0.00119 -0.00036 0.00083 0.01930 D29 -0.00167 0.00001 -0.00088 0.00057 -0.00031 -0.00197 D30 -3.13504 -0.00001 -0.00020 -0.00061 -0.00081 -3.13585 D31 -0.94549 0.00001 -0.00096 -0.00060 -0.00157 -0.94705 D32 3.07247 0.00000 -0.00088 -0.00062 -0.00150 3.07097 D33 1.09587 0.00001 -0.00085 -0.00070 -0.00155 1.09432 D34 2.18909 0.00001 -0.00132 -0.00076 -0.00208 2.18700 D35 -0.07614 0.00000 -0.00124 -0.00078 -0.00201 -0.07816 D36 -2.05275 0.00001 -0.00120 -0.00086 -0.00206 -2.05481 D37 -3.13986 0.00000 0.00023 -0.00021 0.00002 -3.13984 D38 0.00081 0.00001 -0.00011 0.00041 0.00029 0.00110 D39 0.00974 0.00000 0.00064 -0.00002 0.00061 0.01036 D40 -3.13277 0.00001 0.00029 0.00059 0.00088 -3.13189 D41 0.91272 0.00000 0.00053 -0.00007 0.00046 0.91318 D42 -2.25750 0.00000 0.00024 0.00023 0.00046 -2.25704 D43 -3.10995 0.00001 0.00053 -0.00013 0.00039 -3.10956 D44 0.00302 0.00000 0.00023 0.00017 0.00040 0.00341 D45 -1.09623 0.00002 0.00063 -0.00010 0.00053 -1.09570 D46 2.01674 0.00001 0.00034 0.00020 0.00053 2.01727 D47 -1.10993 -0.00001 -0.00014 0.00018 0.00004 -1.10988 D48 0.92444 -0.00001 -0.00049 0.00014 -0.00036 0.92408 D49 3.06558 0.00000 -0.00032 0.00019 -0.00013 3.06544 D50 0.06910 -0.00001 0.00037 -0.00023 0.00014 0.06924 D51 -1.86600 -0.00001 0.00016 -0.00020 -0.00004 -1.86604 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008602 0.001800 NO RMS Displacement 0.002018 0.001200 NO Predicted change in Energy=-2.898687D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.474022 -0.344708 1.713664 2 6 0 -0.301139 0.861743 0.849681 3 6 0 1.101398 0.944961 0.305477 4 6 0 1.590607 -0.357241 -0.215310 5 6 0 0.493698 -1.423941 -0.208735 6 6 0 -0.074355 -1.513047 1.185149 7 1 0 2.802634 2.162169 -0.103921 8 1 0 -0.936068 -0.224032 2.686573 9 1 0 -0.646579 1.795906 1.327445 10 6 0 1.800124 2.083470 0.292080 11 6 0 2.829461 -0.608935 -0.637780 12 1 0 0.793102 -2.393106 -0.654537 13 1 0 -0.153630 -2.479993 1.659476 14 1 0 3.146732 -1.572550 -1.012286 15 8 0 -0.535257 -0.948108 -1.107321 16 16 0 -1.329685 0.489364 -0.680247 17 8 0 -2.686996 0.233808 -0.218453 18 1 0 1.427677 3.019488 0.680804 19 1 0 3.621236 0.127859 -0.642560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493947 0.000000 3 C 2.475517 1.506716 0.000000 4 C 2.825561 2.489746 1.485354 0.000000 5 C 2.407663 2.641280 2.499082 1.530066 0.000000 6 C 1.343160 2.409065 2.863219 2.463590 1.507825 7 H 4.508272 3.497695 2.131526 2.798007 4.266422 8 H 1.083790 2.226255 3.344762 3.850034 3.444825 9 H 2.182010 1.104648 2.196348 3.467151 3.745330 10 C 3.617829 2.493761 1.335889 2.501683 3.776175 11 C 4.063509 3.765115 2.508093 1.332887 2.510797 12 H 3.377857 3.748877 3.487029 2.230175 1.108000 13 H 2.159868 3.441617 3.890851 3.326148 2.241538 14 H 4.695557 4.613081 3.501108 2.129241 2.776034 15 O 2.885445 2.675860 2.873734 2.379938 1.446591 16 S 2.675565 1.880758 2.662590 3.075877 2.684733 17 O 2.994162 2.688405 3.890008 4.318245 3.586787 18 H 4.000133 2.770052 2.133304 3.497408 4.626841 19 H 4.748289 4.260328 2.813541 2.131037 3.518207 6 7 8 9 10 6 C 0.000000 7 H 4.842105 0.000000 8 H 2.158329 5.240105 0.000000 9 H 3.361080 3.752335 2.451771 0.000000 10 C 4.152852 1.080757 4.306380 2.672270 0.000000 11 C 3.545792 2.822187 5.037726 4.661354 3.028732 12 H 2.216175 5.009184 4.342572 4.852706 4.685074 13 H 1.079933 5.779164 2.599327 4.317008 5.148993 14 H 3.899701 3.858971 5.671800 5.586595 4.108675 15 O 2.405619 4.671418 3.883113 3.670162 4.074653 16 S 3.010848 4.495163 3.464007 2.490886 3.644489 17 O 3.442018 5.819598 3.422650 2.998875 4.880178 18 H 4.801493 1.800359 4.486738 2.493558 1.079792 19 H 4.437397 2.258021 5.654730 4.987739 2.830975 11 12 13 14 15 11 C 0.000000 12 H 2.707454 0.000000 13 H 4.204412 2.501701 0.000000 14 H 1.081420 2.518108 4.342137 0.000000 15 O 3.414211 2.014342 3.185511 3.735774 0.000000 16 S 4.301926 3.579878 3.959103 4.939641 1.697007 17 O 5.596190 4.382000 4.160442 6.158366 2.610936 18 H 4.107202 5.610882 5.805396 5.187341 4.774130 19 H 1.081571 3.788634 5.133213 1.803675 4.318582 16 17 18 19 16 S 0.000000 17 O 1.456315 0.000000 18 H 3.982089 5.049674 0.000000 19 H 4.964245 6.323360 3.863225 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541167 -0.126022 1.716358 2 6 0 -0.334312 0.960702 0.712307 3 6 0 1.071070 0.939833 0.169480 4 6 0 1.526370 -0.428704 -0.185607 5 6 0 0.401327 -1.457391 -0.054520 6 6 0 -0.171783 -1.360340 1.336761 7 1 0 2.805077 2.052683 -0.376586 8 1 0 -1.001831 0.124873 2.664747 9 1 0 -0.655642 1.955051 1.070449 10 6 0 1.800006 2.049393 0.020727 11 6 0 2.758923 -0.762658 -0.567545 12 1 0 0.675637 -2.481346 -0.376906 13 1 0 -0.277856 -2.259574 1.925305 14 1 0 3.051094 -1.772854 -0.819754 15 8 0 -0.612683 -1.068192 -1.009994 16 16 0 -1.369282 0.431106 -0.766076 17 8 0 -2.733890 0.269722 -0.283731 18 1 0 1.451911 3.035398 0.290128 19 1 0 3.570118 -0.053047 -0.658144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654126 0.9799929 0.8638253 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2281226101 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\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\Ex3_altendoprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001118 -0.000001 -0.000371 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880384217E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005448 0.000032399 -0.000013914 2 6 0.000003177 -0.000022343 0.000067556 3 6 -0.000006776 0.000014671 -0.000030953 4 6 -0.000002239 -0.000010273 0.000000045 5 6 0.000018175 0.000017352 0.000000282 6 6 -0.000007120 -0.000015637 0.000002941 7 1 0.000000431 -0.000000772 0.000001288 8 1 -0.000008506 -0.000001909 0.000002401 9 1 -0.000000788 -0.000004715 0.000003881 10 6 -0.000009222 -0.000007791 -0.000007805 11 6 0.000007006 -0.000005228 0.000007327 12 1 0.000007699 0.000001155 -0.000000942 13 1 0.000001939 0.000000578 0.000000810 14 1 -0.000000205 0.000000726 -0.000004886 15 8 -0.000028791 0.000016897 0.000012512 16 16 -0.000010270 -0.000034140 -0.000034140 17 8 0.000028012 0.000019419 -0.000007967 18 1 0.000000667 -0.000002531 0.000004285 19 1 0.000001365 0.000002141 -0.000002723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067556 RMS 0.000015746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032043 RMS 0.000007809 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.71D-07 DEPred=-2.90D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.07D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00247 0.01062 0.01189 0.01331 0.01756 Eigenvalues --- 0.01975 0.02136 0.02920 0.02959 0.03009 Eigenvalues --- 0.03579 0.04943 0.05122 0.05357 0.06863 Eigenvalues --- 0.08008 0.08243 0.10673 0.11615 0.12302 Eigenvalues --- 0.14082 0.15979 0.15994 0.15998 0.16000 Eigenvalues --- 0.16002 0.16007 0.17899 0.20813 0.21303 Eigenvalues --- 0.24961 0.25044 0.28102 0.28826 0.30711 Eigenvalues --- 0.31337 0.32050 0.32816 0.33168 0.34139 Eigenvalues --- 0.35552 0.35800 0.35822 0.35903 0.36007 Eigenvalues --- 0.36014 0.37521 0.51966 0.58226 0.59388 Eigenvalues --- 0.94192 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.85686996D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28713 -0.25590 -0.13373 0.11815 -0.01566 Iteration 1 RMS(Cart)= 0.00037119 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82315 -0.00003 -0.00006 -0.00003 -0.00010 2.82305 R2 2.53820 0.00001 -0.00001 0.00002 0.00001 2.53822 R3 2.04807 0.00001 0.00000 0.00002 0.00002 2.04809 R4 2.84728 0.00001 0.00000 0.00000 0.00000 2.84729 R5 2.08748 0.00000 0.00000 -0.00001 -0.00001 2.08747 R6 3.55412 0.00002 0.00009 0.00008 0.00017 3.55429 R7 2.80691 0.00000 0.00000 0.00001 0.00001 2.80693 R8 2.52447 -0.00001 0.00002 -0.00004 -0.00002 2.52444 R9 2.89141 -0.00001 0.00003 -0.00004 -0.00001 2.89139 R10 2.51879 0.00001 -0.00001 0.00003 0.00001 2.51881 R11 2.84938 0.00001 -0.00002 0.00002 0.00001 2.84938 R12 2.09382 0.00000 -0.00002 0.00002 0.00000 2.09381 R13 2.73366 0.00001 -0.00006 0.00008 0.00002 2.73368 R14 2.04078 0.00000 0.00000 0.00000 0.00000 2.04078 R15 2.04233 0.00000 0.00001 0.00000 0.00000 2.04234 R16 2.04051 0.00000 0.00000 0.00000 -0.00001 2.04051 R17 2.04359 0.00000 0.00000 0.00001 0.00000 2.04359 R18 2.04387 0.00000 0.00001 0.00000 0.00001 2.04388 R19 3.20688 -0.00003 -0.00005 -0.00005 -0.00010 3.20678 R20 2.75204 -0.00003 0.00001 -0.00005 -0.00004 2.75200 A1 2.02690 0.00000 0.00003 0.00002 0.00005 2.02695 A2 2.06982 0.00000 -0.00004 0.00002 -0.00002 2.06980 A3 2.18577 0.00000 0.00001 -0.00004 -0.00003 2.18574 A4 1.94036 0.00001 0.00010 0.00011 0.00021 1.94056 A5 1.97862 0.00000 -0.00010 0.00002 -0.00007 1.97855 A6 1.82065 0.00001 0.00019 -0.00001 0.00019 1.82084 A7 1.98297 0.00000 0.00006 0.00000 0.00006 1.98303 A8 1.79896 -0.00002 -0.00035 -0.00014 -0.00048 1.79848 A9 1.92650 0.00000 0.00009 -0.00001 0.00007 1.92657 A10 1.96579 0.00001 0.00000 0.00001 0.00001 1.96580 A11 2.13835 0.00000 0.00002 -0.00002 0.00000 2.13835 A12 2.17898 0.00000 -0.00003 0.00001 -0.00001 2.17897 A13 1.95365 -0.00001 0.00000 -0.00003 -0.00003 1.95362 A14 2.19297 0.00000 -0.00003 0.00003 0.00000 2.19297 A15 2.13654 0.00000 0.00003 0.00000 0.00003 2.13657 A16 1.89152 0.00001 0.00003 0.00001 0.00004 1.89156 A17 1.99803 -0.00001 0.00002 -0.00008 -0.00006 1.99797 A18 1.85245 0.00000 -0.00001 0.00009 0.00007 1.85252 A19 2.00651 0.00000 0.00002 0.00000 0.00001 2.00652 A20 1.90255 0.00000 -0.00005 -0.00004 -0.00009 1.90246 A21 1.80287 0.00000 0.00000 0.00004 0.00003 1.80290 A22 2.00915 0.00000 0.00000 -0.00004 -0.00004 2.00911 A23 2.19465 0.00000 0.00001 0.00001 0.00002 2.19467 A24 2.07899 0.00000 0.00000 0.00002 0.00002 2.07900 A25 2.15425 0.00000 0.00000 0.00000 0.00000 2.15425 A26 2.15886 0.00000 0.00001 -0.00002 -0.00001 2.15885 A27 1.97006 0.00000 0.00000 0.00001 0.00001 1.97007 A28 2.15402 0.00000 0.00000 0.00001 0.00001 2.15402 A29 2.15697 0.00000 0.00000 0.00000 0.00000 2.15697 A30 1.97220 0.00000 0.00000 -0.00001 -0.00001 1.97219 A31 2.04349 0.00001 0.00008 -0.00001 0.00007 2.04356 A32 1.68748 0.00000 -0.00003 0.00001 -0.00002 1.68746 A33 1.86136 -0.00001 0.00005 -0.00009 -0.00004 1.86133 A34 1.94708 0.00001 0.00025 0.00001 0.00026 1.94734 D1 -0.88502 0.00001 0.00015 0.00021 0.00036 -0.88466 D2 3.13893 0.00000 0.00007 0.00008 0.00015 3.13908 D3 1.04249 0.00000 -0.00011 0.00009 -0.00002 1.04247 D4 2.29435 0.00001 0.00015 0.00024 0.00039 2.29474 D5 0.03511 0.00000 0.00007 0.00012 0.00019 0.03529 D6 -2.06133 0.00000 -0.00011 0.00013 0.00002 -2.06131 D7 0.00187 0.00000 -0.00008 -0.00015 -0.00022 0.00165 D8 -3.10891 0.00000 -0.00017 0.00005 -0.00013 -3.10904 D9 3.10285 0.00000 -0.00008 -0.00018 -0.00026 3.10259 D10 -0.00793 0.00000 -0.00018 0.00001 -0.00016 -0.00809 D11 0.78950 -0.00001 -0.00017 -0.00022 -0.00038 0.78912 D12 -2.36415 0.00000 -0.00034 -0.00011 -0.00046 -2.36460 D13 3.04645 0.00000 -0.00017 -0.00008 -0.00025 3.04620 D14 -0.10720 0.00000 -0.00034 0.00002 -0.00032 -0.10753 D15 -1.15189 -0.00001 -0.00025 -0.00018 -0.00043 -1.15232 D16 1.97765 -0.00001 -0.00043 -0.00008 -0.00051 1.97714 D17 -1.00842 0.00000 0.00043 0.00010 0.00053 -1.00790 D18 0.99716 0.00001 0.00071 0.00009 0.00079 0.99796 D19 1.02015 0.00001 0.00048 0.00016 0.00064 1.02079 D20 3.02574 0.00001 0.00075 0.00015 0.00090 3.02664 D21 -3.13954 0.00000 0.00039 0.00008 0.00047 -3.13908 D22 -1.13395 0.00001 0.00066 0.00007 0.00073 -1.13322 D23 0.10849 0.00001 0.00010 0.00019 0.00029 0.10878 D24 -3.02527 0.00001 -0.00010 0.00036 0.00027 -3.02501 D25 -3.02071 0.00000 0.00028 0.00009 0.00037 -3.02034 D26 0.12871 0.00000 0.00009 0.00026 0.00034 0.12905 D27 -3.13001 0.00000 0.00011 -0.00009 0.00003 -3.12998 D28 0.01930 0.00000 0.00020 0.00003 0.00023 0.01954 D29 -0.00197 0.00000 -0.00008 0.00003 -0.00006 -0.00203 D30 -3.13585 0.00001 0.00000 0.00015 0.00015 -3.13570 D31 -0.94705 0.00000 -0.00001 -0.00013 -0.00015 -0.94720 D32 3.07097 0.00000 -0.00007 -0.00007 -0.00015 3.07082 D33 1.09432 0.00000 -0.00007 -0.00013 -0.00020 1.09412 D34 2.18700 0.00000 0.00018 -0.00030 -0.00012 2.18689 D35 -0.07816 0.00000 0.00012 -0.00024 -0.00012 -0.07828 D36 -2.05481 0.00000 0.00012 -0.00029 -0.00017 -2.05498 D37 -3.13984 0.00000 0.00015 0.00007 0.00022 -3.13962 D38 0.00110 0.00000 0.00029 -0.00029 0.00000 0.00110 D39 0.01036 0.00000 -0.00006 0.00025 0.00019 0.01055 D40 -3.13189 0.00000 0.00007 -0.00010 -0.00003 -3.13192 D41 0.91318 0.00000 0.00000 0.00011 0.00011 0.91329 D42 -2.25704 0.00000 0.00009 -0.00007 0.00002 -2.25702 D43 -3.10956 0.00000 0.00006 0.00001 0.00007 -3.10949 D44 0.00341 0.00000 0.00015 -0.00017 -0.00002 0.00339 D45 -1.09570 0.00000 0.00003 0.00003 0.00005 -1.09565 D46 2.01727 0.00000 0.00012 -0.00015 -0.00004 2.01723 D47 -1.10988 0.00000 0.00042 0.00016 0.00058 -1.10931 D48 0.92408 0.00001 0.00042 0.00020 0.00062 0.92470 D49 3.06544 0.00001 0.00041 0.00019 0.00060 3.06605 D50 0.06924 -0.00001 -0.00057 -0.00021 -0.00077 0.06847 D51 -1.86604 0.00000 -0.00068 -0.00011 -0.00080 -1.86684 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002369 0.001800 NO RMS Displacement 0.000371 0.001200 YES Predicted change in Energy=-4.695668D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.474039 -0.344947 1.713795 2 6 0 -0.301067 0.861571 0.850012 3 6 0 1.101346 0.944907 0.305500 4 6 0 1.590641 -0.357301 -0.215215 5 6 0 0.493751 -1.424011 -0.208633 6 6 0 -0.074255 -1.513246 1.185264 7 1 0 2.802283 2.162300 -0.104530 8 1 0 -0.936289 -0.224384 2.686633 9 1 0 -0.646503 1.795640 1.327950 10 6 0 1.799878 2.083516 0.291720 11 6 0 2.829524 -0.608953 -0.637646 12 1 0 0.793203 -2.393120 -0.654522 13 1 0 -0.153483 -2.480223 1.659537 14 1 0 3.146809 -1.572514 -1.012283 15 8 0 -0.535359 -0.948189 -1.107062 16 16 0 -1.329276 0.489610 -0.680353 17 8 0 -2.686917 0.235061 -0.219036 18 1 0 1.427429 3.019501 0.680514 19 1 0 3.621264 0.127887 -0.642444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493896 0.000000 3 C 2.475652 1.506719 0.000000 4 C 2.825621 2.489762 1.485362 0.000000 5 C 2.407640 2.641278 2.499055 1.530058 0.000000 6 C 1.343166 2.409064 2.863309 2.463621 1.507828 7 H 4.508534 3.497689 2.131515 2.797985 4.266354 8 H 1.083800 2.226203 3.344994 3.850164 3.444805 9 H 2.181910 1.104643 2.196390 3.467179 3.745320 10 C 3.618069 2.493754 1.335877 2.501670 3.776118 11 C 4.063558 3.765125 2.508108 1.332895 2.510818 12 H 3.377846 3.748875 3.486979 2.230125 1.107998 13 H 2.159885 3.441612 3.890954 3.326178 2.241552 14 H 4.695632 4.613108 3.501126 2.129253 2.776080 15 O 2.885290 2.675867 2.873665 2.380003 1.446599 16 S 2.675792 1.880848 2.662166 3.075635 2.684752 17 O 2.994841 2.688431 3.889724 4.318380 3.587378 18 H 4.000345 2.770034 2.133285 3.497393 4.626784 19 H 4.748362 4.260328 2.813558 2.131047 3.518226 6 7 8 9 10 6 C 0.000000 7 H 4.842280 0.000000 8 H 2.158327 5.240589 0.000000 9 H 3.361034 3.752408 2.451630 0.000000 10 C 4.153010 1.080758 4.306810 2.672345 0.000000 11 C 3.545798 2.822197 5.037863 4.661374 3.028743 12 H 2.216185 5.009066 4.342565 4.852696 4.684980 13 H 1.079933 5.779403 2.599331 4.316946 5.149199 14 H 3.899741 3.858957 5.671959 5.586624 4.108674 15 O 2.405549 4.671196 3.882880 3.670182 4.074452 16 S 3.011152 4.494357 3.464220 2.491019 3.643771 17 O 3.443056 5.818821 3.423258 2.998643 4.879445 18 H 4.801627 1.800364 4.487144 2.493633 1.079790 19 H 4.437420 2.258078 5.654921 4.987754 2.831006 11 12 13 14 15 11 C 0.000000 12 H 2.707423 0.000000 13 H 4.204406 2.501733 0.000000 14 H 1.081421 2.518104 4.342175 0.000000 15 O 3.414363 2.014371 3.185439 3.735924 0.000000 16 S 4.301661 3.579904 3.959480 4.939420 1.696954 17 O 5.596312 4.382718 4.161741 6.158646 2.611105 18 H 4.107200 5.610795 5.805578 5.187333 4.773943 19 H 1.081577 3.788608 5.133232 1.803677 4.318718 16 17 18 19 16 S 0.000000 17 O 1.456295 0.000000 18 H 3.981424 5.048776 0.000000 19 H 4.963882 6.323283 3.863232 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541118 -0.127373 1.716508 2 6 0 -0.334553 0.960018 0.713195 3 6 0 1.070681 0.939923 0.169950 4 6 0 1.526445 -0.428297 -0.185797 5 6 0 0.401731 -1.457390 -0.055163 6 6 0 -0.171278 -1.361352 1.336233 7 1 0 2.804035 2.053676 -0.376303 8 1 0 -1.002003 0.122783 2.664996 9 1 0 -0.656153 1.954015 1.072052 10 6 0 1.799091 2.049831 0.021329 11 6 0 2.759102 -0.761648 -0.567950 12 1 0 0.676371 -2.481055 -0.378186 13 1 0 -0.277005 -2.260958 1.924269 14 1 0 3.051571 -1.771590 -0.820834 15 8 0 -0.612607 -1.067986 -1.010218 16 16 0 -1.369111 0.431231 -0.765880 17 8 0 -2.733944 0.270149 -0.284133 18 1 0 1.450721 3.035570 0.291332 19 1 0 3.570050 -0.051707 -0.658258 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651819 0.9800488 0.8638627 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2264868076 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\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\Ex3_altendoprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000256 0.000001 -0.000106 Ang= -0.03 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) = -0.340880978966E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005757 0.000017862 -0.000012828 2 6 0.000003579 -0.000006653 0.000028500 3 6 0.000000492 -0.000004683 -0.000006047 4 6 -0.000001639 -0.000003752 -0.000004734 5 6 0.000018999 0.000011598 0.000011793 6 6 -0.000010316 -0.000009794 -0.000004549 7 1 -0.000000934 0.000001191 -0.000002399 8 1 -0.000003249 -0.000002488 0.000002382 9 1 -0.000000450 -0.000000571 -0.000002502 10 6 0.000006250 0.000001810 0.000005008 11 6 -0.000006109 0.000001863 -0.000003738 12 1 0.000001475 -0.000000646 -0.000002717 13 1 0.000000700 0.000002443 -0.000000763 14 1 0.000000812 -0.000000903 0.000003313 15 8 -0.000017091 0.000001950 -0.000000982 16 16 -0.000019592 -0.000014879 -0.000003542 17 8 0.000022968 0.000004464 -0.000007312 18 1 -0.000001416 0.000001923 -0.000000729 19 1 -0.000000238 -0.000000736 0.000001846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028500 RMS 0.000008436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024509 RMS 0.000003862 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.95D-08 DEPred=-4.70D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 2.80D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00240 0.00888 0.01198 0.01333 0.01769 Eigenvalues --- 0.02001 0.02104 0.02918 0.02965 0.03058 Eigenvalues --- 0.03795 0.04963 0.05106 0.05402 0.06868 Eigenvalues --- 0.07890 0.08241 0.10570 0.11799 0.12307 Eigenvalues --- 0.14187 0.15983 0.15997 0.15999 0.16001 Eigenvalues --- 0.16004 0.16008 0.17803 0.20510 0.21315 Eigenvalues --- 0.24975 0.25051 0.28105 0.28682 0.30399 Eigenvalues --- 0.31436 0.32162 0.32817 0.33167 0.33891 Eigenvalues --- 0.35542 0.35805 0.35824 0.35904 0.36010 Eigenvalues --- 0.36031 0.37449 0.51873 0.58404 0.59581 Eigenvalues --- 0.93840 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.07884162D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11403 -0.08274 -0.07379 0.04170 0.00080 Iteration 1 RMS(Cart)= 0.00006912 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82305 -0.00001 -0.00002 -0.00004 -0.00005 2.82300 R2 2.53822 0.00000 0.00000 0.00000 0.00001 2.53822 R3 2.04809 0.00000 0.00000 0.00001 0.00001 2.04810 R4 2.84729 0.00000 0.00001 -0.00001 0.00000 2.84729 R5 2.08747 0.00000 0.00000 -0.00001 -0.00001 2.08747 R6 3.55429 0.00001 0.00002 0.00006 0.00008 3.55437 R7 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R8 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R9 2.89139 -0.00001 0.00000 -0.00002 -0.00002 2.89137 R10 2.51881 -0.00001 0.00001 -0.00001 -0.00001 2.51880 R11 2.84938 0.00000 0.00001 -0.00002 -0.00001 2.84937 R12 2.09381 0.00000 0.00000 0.00000 0.00001 2.09382 R13 2.73368 0.00001 0.00001 0.00001 0.00002 2.73369 R14 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R15 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R16 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R17 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R18 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R19 3.20678 -0.00001 -0.00001 -0.00003 -0.00003 3.20674 R20 2.75200 -0.00002 -0.00001 -0.00002 -0.00003 2.75197 A1 2.02695 0.00000 0.00000 0.00002 0.00002 2.02697 A2 2.06980 0.00000 0.00000 0.00001 0.00001 2.06981 A3 2.18574 0.00000 0.00000 -0.00003 -0.00003 2.18571 A4 1.94056 0.00000 0.00002 0.00003 0.00005 1.94061 A5 1.97855 0.00000 -0.00001 0.00003 0.00001 1.97856 A6 1.82084 0.00000 0.00004 -0.00004 0.00000 1.82084 A7 1.98303 0.00000 0.00001 0.00000 0.00001 1.98304 A8 1.79848 0.00000 -0.00006 -0.00003 -0.00009 1.79839 A9 1.92657 0.00000 0.00000 0.00000 0.00000 1.92657 A10 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A11 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A12 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A13 1.95362 0.00000 0.00000 0.00001 0.00001 1.95364 A14 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A15 2.13657 0.00000 0.00000 -0.00001 -0.00001 2.13656 A16 1.89156 0.00000 0.00003 0.00003 0.00006 1.89162 A17 1.99797 0.00000 -0.00002 0.00000 -0.00002 1.99795 A18 1.85252 0.00000 0.00000 0.00003 0.00003 1.85255 A19 2.00652 0.00000 0.00000 0.00001 0.00001 2.00653 A20 1.90246 0.00000 -0.00002 -0.00005 -0.00007 1.90238 A21 1.80290 0.00000 0.00001 -0.00003 -0.00002 1.80288 A22 2.00911 0.00000 0.00000 -0.00001 -0.00001 2.00910 A23 2.19467 0.00000 0.00000 0.00000 0.00001 2.19468 A24 2.07900 0.00000 0.00000 0.00000 0.00001 2.07901 A25 2.15425 0.00000 0.00000 0.00000 0.00001 2.15425 A26 2.15885 0.00000 0.00000 0.00000 0.00000 2.15884 A27 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A28 2.15402 0.00000 0.00000 0.00000 0.00000 2.15402 A29 2.15697 0.00000 0.00000 0.00000 0.00000 2.15696 A30 1.97219 0.00000 0.00000 0.00000 0.00000 1.97220 A31 2.04356 0.00000 0.00000 -0.00002 -0.00002 2.04354 A32 1.68746 0.00000 0.00000 0.00002 0.00002 1.68748 A33 1.86133 0.00000 -0.00001 0.00000 -0.00001 1.86132 A34 1.94734 0.00000 0.00003 0.00000 0.00004 1.94738 D1 -0.88466 0.00000 0.00005 -0.00001 0.00004 -0.88462 D2 3.13908 0.00000 0.00002 -0.00006 -0.00003 3.13904 D3 1.04247 0.00000 0.00000 -0.00005 -0.00005 1.04242 D4 2.29474 0.00000 0.00005 0.00006 0.00011 2.29485 D5 0.03529 0.00000 0.00002 0.00001 0.00004 0.03533 D6 -2.06131 0.00000 0.00000 0.00002 0.00003 -2.06129 D7 0.00165 0.00000 -0.00005 0.00007 0.00002 0.00167 D8 -3.10904 0.00000 -0.00002 0.00001 -0.00001 -3.10905 D9 3.10259 0.00000 -0.00006 0.00000 -0.00006 3.10254 D10 -0.00809 0.00000 -0.00003 -0.00006 -0.00009 -0.00818 D11 0.78912 0.00000 0.00002 -0.00007 -0.00004 0.78908 D12 -2.36460 0.00000 0.00001 -0.00008 -0.00006 -2.36467 D13 3.04620 0.00000 0.00003 0.00000 0.00003 3.04623 D14 -0.10753 0.00000 0.00002 -0.00001 0.00001 -0.10752 D15 -1.15232 0.00000 0.00000 -0.00002 -0.00002 -1.15234 D16 1.97714 0.00000 0.00000 -0.00003 -0.00004 1.97710 D17 -1.00790 0.00000 0.00011 0.00001 0.00012 -1.00777 D18 0.99796 0.00000 0.00014 0.00002 0.00017 0.99812 D19 1.02079 0.00000 0.00012 0.00002 0.00014 1.02093 D20 3.02664 0.00000 0.00015 0.00003 0.00018 3.02682 D21 -3.13908 0.00000 0.00010 0.00000 0.00010 -3.13897 D22 -1.13322 0.00000 0.00014 0.00001 0.00015 -1.13308 D23 0.10878 0.00000 -0.00006 0.00005 -0.00001 0.10877 D24 -3.02501 0.00000 -0.00008 0.00014 0.00006 -3.02495 D25 -3.02034 0.00000 -0.00006 0.00007 0.00001 -3.02033 D26 0.12905 0.00000 -0.00007 0.00015 0.00008 0.12913 D27 -3.12998 0.00000 0.00005 0.00003 0.00008 -3.12990 D28 0.01954 0.00000 -0.00002 0.00003 0.00000 0.01954 D29 -0.00203 0.00000 0.00004 0.00002 0.00005 -0.00197 D30 -3.13570 0.00000 -0.00003 0.00001 -0.00002 -3.13572 D31 -0.94720 0.00000 0.00006 0.00001 0.00006 -0.94714 D32 3.07082 0.00000 0.00005 -0.00004 0.00001 3.07084 D33 1.09412 0.00000 0.00005 -0.00002 0.00002 1.09414 D34 2.18689 0.00000 0.00007 -0.00008 0.00000 2.18688 D35 -0.07828 0.00000 0.00006 -0.00012 -0.00005 -0.07833 D36 -2.05498 0.00000 0.00006 -0.00010 -0.00004 -2.05502 D37 -3.13962 0.00000 0.00002 -0.00013 -0.00012 -3.13974 D38 0.00110 0.00000 0.00001 0.00001 0.00002 0.00112 D39 0.01055 0.00000 0.00000 -0.00004 -0.00004 0.01050 D40 -3.13192 0.00000 -0.00001 0.00010 0.00009 -3.13183 D41 0.91329 0.00000 0.00001 -0.00008 -0.00007 0.91322 D42 -2.25702 0.00000 -0.00002 -0.00002 -0.00004 -2.25706 D43 -3.10949 0.00000 0.00001 -0.00005 -0.00004 -3.10952 D44 0.00339 0.00000 -0.00002 0.00001 -0.00001 0.00339 D45 -1.09565 -0.00001 0.00001 -0.00011 -0.00010 -1.09575 D46 2.01723 0.00000 -0.00002 -0.00005 -0.00007 2.01716 D47 -1.10931 0.00000 0.00012 0.00003 0.00015 -1.10916 D48 0.92470 0.00000 0.00014 0.00006 0.00020 0.92490 D49 3.06605 0.00000 0.00013 0.00003 0.00016 3.06621 D50 0.06847 0.00000 -0.00017 -0.00003 -0.00020 0.06827 D51 -1.86684 0.00000 -0.00018 -0.00004 -0.00021 -1.86705 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000389 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-5.022823D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5067 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1046 -DE/DX = 0.0 ! ! R6 R(2,16) 1.8808 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4854 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3359 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5301 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3329 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5078 -DE/DX = 0.0 ! ! R12 R(5,12) 1.108 -DE/DX = 0.0 ! ! R13 R(5,15) 1.4466 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0799 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0808 -DE/DX = 0.0 ! ! R16 R(10,18) 1.0798 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0814 -DE/DX = 0.0 ! ! R18 R(11,19) 1.0816 -DE/DX = 0.0 ! ! R19 R(15,16) 1.697 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4563 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1358 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.5908 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.2338 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.1861 -DE/DX = 0.0 ! ! A5 A(1,2,9) 113.3623 -DE/DX = 0.0 ! ! A6 A(1,2,16) 104.3265 -DE/DX = 0.0 ! ! A7 A(3,2,9) 113.6192 -DE/DX = 0.0 ! ! A8 A(3,2,16) 103.0452 -DE/DX = 0.0 ! ! A9 A(9,2,16) 110.3841 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.6318 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.5185 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.8457 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.9343 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.6478 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.4163 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.3785 -DE/DX = 0.0 ! ! A17 A(4,5,12) 114.475 -DE/DX = 0.0 ! ! A18 A(4,5,15) 106.1415 -DE/DX = 0.0 ! ! A19 A(6,5,12) 114.9652 -DE/DX = 0.0 ! ! A20 A(6,5,15) 109.0028 -DE/DX = 0.0 ! ! A21 A(12,5,15) 103.2986 -DE/DX = 0.0 ! ! A22 A(1,6,5) 115.1134 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.7454 -DE/DX = 0.0 ! ! A24 A(5,6,13) 119.1182 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.4292 -DE/DX = 0.0 ! ! A26 A(3,10,18) 123.6929 -DE/DX = 0.0 ! ! A27 A(7,10,18) 112.8765 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.4164 -DE/DX = 0.0 ! ! A29 A(4,11,19) 123.5851 -DE/DX = 0.0 ! ! A30 A(14,11,19) 112.9984 -DE/DX = 0.0 ! ! A31 A(5,15,16) 117.0874 -DE/DX = 0.0 ! ! A32 A(2,16,15) 96.6843 -DE/DX = 0.0 ! ! A33 A(2,16,17) 106.6462 -DE/DX = 0.0 ! ! A34 A(15,16,17) 111.5745 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -50.6873 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8558 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) 59.7291 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 131.4791 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 2.0221 -DE/DX = 0.0 ! ! D6 D(8,1,2,16) -118.1046 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0943 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -178.1348 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 177.7654 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -0.4637 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 45.2134 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -135.4818 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 174.5344 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -6.1608 -DE/DX = 0.0 ! ! D15 D(16,2,3,4) -66.0232 -DE/DX = 0.0 ! ! D16 D(16,2,3,10) 113.2816 -DE/DX = 0.0 ! ! D17 D(1,2,16,15) -57.7482 -DE/DX = 0.0 ! ! D18 D(1,2,16,17) 57.1788 -DE/DX = 0.0 ! ! D19 D(3,2,16,15) 58.4867 -DE/DX = 0.0 ! ! D20 D(3,2,16,17) 173.4137 -DE/DX = 0.0 ! ! D21 D(9,2,16,15) -179.8558 -DE/DX = 0.0 ! ! D22 D(9,2,16,17) -64.9288 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 6.2329 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) -173.3203 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -173.0529 -DE/DX = 0.0 ! ! D26 D(10,3,4,11) 7.394 -DE/DX = 0.0 ! ! D27 D(2,3,10,7) -179.3344 -DE/DX = 0.0 ! ! D28 D(2,3,10,18) 1.1193 -DE/DX = 0.0 ! ! D29 D(4,3,10,7) -0.1163 -DE/DX = 0.0 ! ! D30 D(4,3,10,18) -179.6625 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -54.2705 -DE/DX = 0.0 ! ! D32 D(3,4,5,12) 175.9453 -DE/DX = 0.0 ! ! D33 D(3,4,5,15) 62.6885 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) 125.2994 -DE/DX = 0.0 ! ! D35 D(11,4,5,12) -4.4849 -DE/DX = 0.0 ! ! D36 D(11,4,5,15) -117.7416 -DE/DX = 0.0 ! ! D37 D(3,4,11,14) -179.8867 -DE/DX = 0.0 ! ! D38 D(3,4,11,19) 0.0629 -DE/DX = 0.0 ! ! D39 D(5,4,11,14) 0.6043 -DE/DX = 0.0 ! ! D40 D(5,4,11,19) -179.446 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) 52.3277 -DE/DX = 0.0 ! ! D42 D(4,5,6,13) -129.3175 -DE/DX = 0.0 ! ! D43 D(12,5,6,1) -178.1604 -DE/DX = 0.0 ! ! D44 D(12,5,6,13) 0.1944 -DE/DX = 0.0 ! ! D45 D(15,5,6,1) -62.7759 -DE/DX = 0.0 ! ! D46 D(15,5,6,13) 115.5789 -DE/DX = 0.0 ! ! D47 D(4,5,15,16) -63.5586 -DE/DX = 0.0 ! ! D48 D(6,5,15,16) 52.9814 -DE/DX = 0.0 ! ! D49 D(12,5,15,16) 175.6715 -DE/DX = 0.0 ! ! D50 D(5,15,16,2) 3.9229 -DE/DX = 0.0 ! ! D51 D(5,15,16,17) -106.962 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.474039 -0.344947 1.713795 2 6 0 -0.301067 0.861571 0.850012 3 6 0 1.101346 0.944907 0.305500 4 6 0 1.590641 -0.357301 -0.215215 5 6 0 0.493751 -1.424011 -0.208633 6 6 0 -0.074255 -1.513246 1.185264 7 1 0 2.802283 2.162300 -0.104530 8 1 0 -0.936289 -0.224384 2.686633 9 1 0 -0.646503 1.795640 1.327950 10 6 0 1.799878 2.083516 0.291720 11 6 0 2.829524 -0.608953 -0.637646 12 1 0 0.793203 -2.393120 -0.654522 13 1 0 -0.153483 -2.480223 1.659537 14 1 0 3.146809 -1.572514 -1.012283 15 8 0 -0.535359 -0.948189 -1.107062 16 16 0 -1.329276 0.489610 -0.680353 17 8 0 -2.686917 0.235061 -0.219036 18 1 0 1.427429 3.019501 0.680514 19 1 0 3.621264 0.127887 -0.642444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493896 0.000000 3 C 2.475652 1.506719 0.000000 4 C 2.825621 2.489762 1.485362 0.000000 5 C 2.407640 2.641278 2.499055 1.530058 0.000000 6 C 1.343166 2.409064 2.863309 2.463621 1.507828 7 H 4.508534 3.497689 2.131515 2.797985 4.266354 8 H 1.083800 2.226203 3.344994 3.850164 3.444805 9 H 2.181910 1.104643 2.196390 3.467179 3.745320 10 C 3.618069 2.493754 1.335877 2.501670 3.776118 11 C 4.063558 3.765125 2.508108 1.332895 2.510818 12 H 3.377846 3.748875 3.486979 2.230125 1.107998 13 H 2.159885 3.441612 3.890954 3.326178 2.241552 14 H 4.695632 4.613108 3.501126 2.129253 2.776080 15 O 2.885290 2.675867 2.873665 2.380003 1.446599 16 S 2.675792 1.880848 2.662166 3.075635 2.684752 17 O 2.994841 2.688431 3.889724 4.318380 3.587378 18 H 4.000345 2.770034 2.133285 3.497393 4.626784 19 H 4.748362 4.260328 2.813558 2.131047 3.518226 6 7 8 9 10 6 C 0.000000 7 H 4.842280 0.000000 8 H 2.158327 5.240589 0.000000 9 H 3.361034 3.752408 2.451630 0.000000 10 C 4.153010 1.080758 4.306810 2.672345 0.000000 11 C 3.545798 2.822197 5.037863 4.661374 3.028743 12 H 2.216185 5.009066 4.342565 4.852696 4.684980 13 H 1.079933 5.779403 2.599331 4.316946 5.149199 14 H 3.899741 3.858957 5.671959 5.586624 4.108674 15 O 2.405549 4.671196 3.882880 3.670182 4.074452 16 S 3.011152 4.494357 3.464220 2.491019 3.643771 17 O 3.443056 5.818821 3.423258 2.998643 4.879445 18 H 4.801627 1.800364 4.487144 2.493633 1.079790 19 H 4.437420 2.258078 5.654921 4.987754 2.831006 11 12 13 14 15 11 C 0.000000 12 H 2.707423 0.000000 13 H 4.204406 2.501733 0.000000 14 H 1.081421 2.518104 4.342175 0.000000 15 O 3.414363 2.014371 3.185439 3.735924 0.000000 16 S 4.301661 3.579904 3.959480 4.939420 1.696954 17 O 5.596312 4.382718 4.161741 6.158646 2.611105 18 H 4.107200 5.610795 5.805578 5.187333 4.773943 19 H 1.081577 3.788608 5.133232 1.803677 4.318718 16 17 18 19 16 S 0.000000 17 O 1.456295 0.000000 18 H 3.981424 5.048776 0.000000 19 H 4.963882 6.323283 3.863232 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541118 -0.127373 1.716508 2 6 0 -0.334553 0.960018 0.713195 3 6 0 1.070681 0.939923 0.169950 4 6 0 1.526445 -0.428297 -0.185797 5 6 0 0.401731 -1.457390 -0.055163 6 6 0 -0.171278 -1.361352 1.336233 7 1 0 2.804035 2.053676 -0.376303 8 1 0 -1.002003 0.122783 2.664996 9 1 0 -0.656153 1.954015 1.072052 10 6 0 1.799091 2.049831 0.021329 11 6 0 2.759102 -0.761648 -0.567950 12 1 0 0.676371 -2.481055 -0.378186 13 1 0 -0.277005 -2.260958 1.924269 14 1 0 3.051571 -1.771590 -0.820834 15 8 0 -0.612607 -1.067986 -1.010218 16 16 0 -1.369111 0.431231 -0.765880 17 8 0 -2.733944 0.270149 -0.284133 18 1 0 1.450721 3.035570 0.291332 19 1 0 3.570050 -0.051707 -0.658258 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651819 0.9800488 0.8638627 ********************************************************************** 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 -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 1 1 C 1S 0.21975 -0.17915 -0.07511 0.44145 -0.09917 2 1PX 0.02100 -0.05278 -0.02047 0.02673 -0.01939 3 1PY -0.00467 0.03895 -0.05324 -0.04921 0.12495 4 1PZ -0.10013 0.05906 0.01432 -0.05544 -0.00808 5 2 C 1S 0.28231 -0.14383 -0.20817 0.25189 0.20642 6 1PX -0.01906 -0.09729 -0.08572 -0.03626 0.06454 7 1PY -0.08809 0.05442 -0.02947 -0.08457 0.06841 8 1PZ -0.04886 -0.01657 0.00569 0.09621 -0.06262 9 3 C 1S 0.18040 -0.25088 -0.39757 -0.11033 0.27666 10 1PX -0.06385 0.00892 -0.05182 -0.14817 -0.02925 11 1PY -0.04677 0.06064 -0.05814 0.01208 0.18085 12 1PZ 0.00785 0.00086 0.00244 0.08057 0.01137 13 4 C 1S 0.15921 -0.29671 -0.21364 -0.32525 -0.26884 14 1PX -0.07403 0.06128 -0.08509 -0.13130 -0.07639 15 1PY 0.00923 0.00194 -0.11432 0.01265 0.17314 16 1PZ 0.01950 -0.01737 -0.01840 0.06989 0.02000 17 5 C 1S 0.22272 -0.32568 0.17612 -0.07226 -0.27410 18 1PX -0.05909 0.01478 -0.15980 -0.05484 -0.11657 19 1PY 0.08890 -0.08000 0.00114 -0.02285 0.02591 20 1PZ 0.00387 0.00122 -0.10524 0.16043 -0.10202 21 6 C 1S 0.19182 -0.22663 0.03509 0.32564 -0.27034 22 1PX -0.00322 -0.02632 -0.00756 -0.05053 -0.03510 23 1PY 0.08143 -0.06161 -0.03510 0.13572 -0.00523 24 1PZ -0.05929 0.06793 -0.05443 0.06005 0.03379 25 7 H 1S 0.01404 -0.03964 -0.12365 -0.08246 0.10196 26 8 H 1S 0.05921 -0.04573 -0.03109 0.16770 -0.03098 27 9 H 1S 0.08822 -0.03354 -0.09779 0.09582 0.10454 28 10 C 1S 0.05280 -0.11033 -0.32605 -0.15180 0.31600 29 1PX -0.02878 0.03201 0.06469 -0.01052 -0.08161 30 1PY -0.03308 0.05993 0.10816 0.05682 -0.05425 31 1PZ 0.00519 -0.00542 -0.01445 0.01592 0.01914 32 11 C 1S 0.04093 -0.13488 -0.18221 -0.35923 -0.30150 33 1PX -0.03465 0.07585 0.05063 0.09909 0.09131 34 1PY 0.00746 -0.01701 -0.05137 -0.03617 0.02266 35 1PZ 0.00994 -0.02300 -0.02730 -0.02400 -0.02802 36 12 H 1S 0.05725 -0.10946 0.06966 -0.05328 -0.13528 37 13 H 1S 0.04646 -0.06482 0.01620 0.11330 -0.11173 38 14 H 1S 0.01300 -0.04653 -0.05218 -0.13492 -0.13525 39 15 O 1S 0.30180 -0.20407 0.59898 -0.29475 0.33258 40 1PX 0.00402 -0.12759 0.06046 -0.04014 -0.06341 41 1PY 0.10049 0.02792 0.02208 -0.01398 0.10100 42 1PZ 0.11697 -0.09064 0.11236 -0.01401 -0.01495 43 16 S 1S 0.52269 0.27362 0.01954 -0.04698 0.11103 44 1PX -0.08337 -0.28343 0.07701 0.04394 0.16378 45 1PY -0.10777 -0.00364 -0.14173 0.07034 -0.05687 46 1PZ 0.16694 0.05746 -0.05581 0.06087 -0.00884 47 1D 0 -0.02315 -0.02161 -0.00836 0.01753 -0.00102 48 1D+1 -0.01771 -0.03897 -0.00027 0.01642 0.01567 49 1D-1 0.00383 0.00044 -0.00074 0.00051 0.01259 50 1D+2 0.03955 0.04547 -0.02102 -0.00596 -0.02506 51 1D-2 -0.00323 0.01223 -0.02175 0.00748 -0.01317 52 17 O 1S 0.39404 0.49877 -0.10820 -0.10960 -0.21250 53 1PX 0.22868 0.20497 -0.02712 -0.02811 -0.02795 54 1PY 0.01127 0.02737 -0.02795 0.00669 -0.01512 55 1PZ -0.05399 -0.07619 0.00413 0.02952 0.01724 56 18 H 1S 0.01854 -0.03358 -0.11813 -0.04128 0.13780 57 19 H 1S 0.01162 -0.04425 -0.08567 -0.14375 -0.09396 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 1 1 C 1S -0.10872 0.31954 -0.17901 0.16358 -0.22790 2 1PX 0.03159 -0.02414 0.05198 0.03121 0.09242 3 1PY -0.16086 -0.17518 -0.23447 -0.00460 -0.12047 4 1PZ 0.02983 0.09919 -0.03039 0.06473 -0.08703 5 2 C 1S -0.27641 -0.22369 -0.27462 -0.11328 0.12885 6 1PX 0.08633 -0.05706 0.04161 0.16736 0.20625 7 1PY 0.04263 -0.05868 -0.09531 -0.10488 0.14104 8 1PZ -0.00690 0.11278 -0.21484 0.10646 -0.12243 9 3 C 1S 0.11744 -0.10163 0.10410 0.23470 0.22379 10 1PX 0.14670 0.18740 0.07824 0.05657 -0.16082 11 1PY 0.16510 0.12673 -0.14462 -0.24241 0.06175 12 1PZ -0.02592 -0.02685 -0.09043 -0.00997 0.07154 13 4 C 1S -0.12499 -0.10442 0.13871 0.22596 -0.20157 14 1PX -0.15767 0.24772 -0.08041 -0.08796 0.09505 15 1PY 0.01068 0.03840 0.12877 0.22684 0.13853 16 1PZ 0.05335 -0.05070 0.06762 0.05687 0.02937 17 5 C 1S 0.29279 -0.28844 -0.08205 -0.18978 -0.09896 18 1PX -0.07887 -0.10307 0.06627 0.00961 -0.18830 19 1PY -0.08122 -0.01624 0.10076 0.16921 -0.10952 20 1PZ 0.05293 0.04191 0.22029 -0.08914 0.13363 21 6 C 1S 0.24732 0.24702 0.21679 -0.10061 0.25162 22 1PX 0.04012 -0.11783 0.02916 -0.04022 0.01297 23 1PY -0.09005 0.10016 -0.04761 0.15608 -0.19328 24 1PZ -0.07409 0.19262 0.01257 0.11008 0.00825 25 7 H 1S 0.16304 0.15457 -0.01641 -0.12144 -0.21812 26 8 H 1S -0.06128 0.17648 -0.14310 0.09846 -0.19451 27 9 H 1S -0.11353 -0.09675 -0.22216 -0.11536 0.07220 28 10 C 1S 0.37972 0.24374 -0.05581 -0.21316 -0.22149 29 1PX -0.01246 0.06670 0.01653 -0.02791 -0.19161 30 1PY -0.01921 0.01918 -0.07794 -0.16696 -0.16841 31 1PZ 0.00499 -0.01473 -0.02986 0.00416 0.05563 32 11 C 1S -0.31401 0.27795 -0.15250 -0.18027 0.19338 33 1PX 0.02444 0.06895 -0.06561 -0.11171 0.22108 34 1PY -0.00471 0.03311 0.06334 0.10641 -0.00405 35 1PZ -0.00507 -0.01059 0.03675 0.04610 -0.04612 36 12 H 1S 0.14705 -0.13479 -0.11551 -0.16333 -0.03239 37 13 H 1S 0.12950 0.13165 0.12290 -0.08541 0.21844 38 14 H 1S -0.13681 0.12210 -0.12063 -0.16561 0.14046 39 15 O 1S -0.02162 0.25518 -0.15807 0.17976 0.10766 40 1PX 0.11513 -0.15460 -0.21129 0.02746 -0.07187 41 1PY -0.16594 0.06510 0.29357 -0.04031 -0.08590 42 1PZ 0.07868 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1.05705 24 1PZ 1.03199 25 7 H 1S 0.83486 26 8 H 1S 0.84560 27 9 H 1S 0.81849 28 10 C 1S 1.12111 29 1PX 1.11305 30 1PY 1.07411 31 1PZ 1.07628 32 11 C 1S 1.12098 33 1PX 1.04353 34 1PY 1.14181 35 1PZ 1.01453 36 12 H 1S 0.85071 37 13 H 1S 0.83068 38 14 H 1S 0.84101 39 15 O 1S 1.87966 40 1PX 1.57570 41 1PY 1.55202 42 1PZ 1.56532 43 16 S 1S 1.85309 44 1PX 0.73960 45 1PY 0.81735 46 1PZ 1.03851 47 1D 0 0.04855 48 1D+1 0.09433 49 1D-1 0.02514 50 1D+2 0.08312 51 1D-2 0.11280 52 17 O 1S 1.88290 53 1PX 1.34887 54 1PY 1.68104 55 1PZ 1.74679 56 18 H 1S 0.83819 57 19 H 1S 0.84058 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062008 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422856 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909697 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047431 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838369 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269315 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 0.834863 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845601 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818491 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.384550 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.320848 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850706 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 0.830683 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841006 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572709 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.812493 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.659602 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838194 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 0.840579 Mulliken charges: 1 1 C -0.062008 2 C -0.422856 3 C 0.090303 4 C -0.047431 5 C 0.161631 6 C -0.269315 7 H 0.165137 8 H 0.154399 9 H 0.181509 10 C -0.384550 11 C -0.320848 12 H 0.149294 13 H 0.169317 14 H 0.158994 15 O -0.572709 16 S 1.187507 17 O -0.659602 18 H 0.161806 19 H 0.159421 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092391 2 C -0.241346 3 C 0.090303 4 C -0.047431 5 C 0.310925 6 C -0.099998 10 C -0.057606 11 C -0.002433 15 O -0.572709 16 S 1.187507 17 O -0.659602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264868076D+02 E-N=-6.304227962965D+02 KE=-3.450288706790D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174856 -0.999029 2 O -1.113966 -0.984344 3 O -1.041030 -0.953598 4 O -1.010465 -0.991924 5 O -0.992851 -0.953047 6 O -0.904349 -0.877157 7 O -0.867331 -0.847393 8 O -0.801769 -0.733987 9 O -0.784294 -0.744229 10 O -0.712849 -0.711307 11 O -0.646213 -0.615958 12 O -0.640480 -0.560244 13 O -0.612982 -0.600421 14 O -0.600750 -0.537655 15 O -0.560658 -0.515118 16 O -0.549656 -0.451266 17 O -0.531213 -0.498858 18 O -0.525232 -0.499923 19 O -0.509948 -0.482498 20 O -0.484391 -0.402299 21 O -0.477744 -0.417372 22 O -0.474128 -0.393865 23 O -0.455969 -0.424270 24 O -0.436567 -0.417050 25 O -0.410826 -0.334182 26 O -0.400246 -0.294450 27 O -0.386285 -0.372266 28 O -0.366338 -0.359594 29 O -0.324347 -0.278140 30 V -0.011763 -0.278022 31 V -0.002843 -0.160251 32 V 0.013843 -0.209516 33 V 0.030733 -0.194077 34 V 0.046162 -0.141402 35 V 0.055584 -0.241853 36 V 0.111772 -0.209995 37 V 0.114562 -0.160628 38 V 0.126667 -0.216766 39 V 0.130980 -0.218811 40 V 0.135331 -0.214662 41 V 0.146385 -0.230464 42 V 0.184453 -0.243433 43 V 0.188382 -0.243539 44 V 0.194562 -0.178989 45 V 0.198108 -0.200293 46 V 0.202617 -0.147600 47 V 0.204973 -0.166129 48 V 0.205812 -0.227464 49 V 0.208989 -0.166507 50 V 0.211252 -0.218999 51 V 0.213821 -0.220638 52 V 0.215892 -0.261278 53 V 0.217665 -0.247170 54 V 0.226260 -0.246476 55 V 0.226790 -0.129243 56 V 0.231190 -0.117567 57 V 0.265751 -0.035419 Total kinetic energy from orbitals=-3.450288706790D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RPM6|ZDO|C8H8O2S1|AMS1015|13-Feb-2 018|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=fu ll gfprint||Title Card Required||0,1|C,-0.4740387522,-0.34494652,1.713 7951642|C,-0.3010669968,0.8615708883,0.8500124769|C,1.1013461226,0.944 9073292,0.305500474|C,1.5906409136,-0.357301185,-0.2152148607|C,0.4937 51486,-1.4240107166,-0.2086332491|C,-0.074255092,-1.5132456468,1.18526 43052|H,2.8022829524,2.1623000628,-0.1045300643|H,-0.9362888531,-0.224 3838981,2.6866325211|H,-0.6465034709,1.7956400648,1.3279500473|C,1.799 8775108,2.0835162857,0.2917199396|C,2.8295240711,-0.6089529455,-0.6376 460578|H,0.7932026968,-2.3931197437,-0.6545221508|H,-0.153483077,-2.48 0222751,1.6595368321|H,3.1468089918,-1.5725135634,-1.0122834345|O,-0.5 353591059,-0.9481893829,-1.1070617891|S,-1.3292764492,0.4896096956,-0. 680353155|O,-2.6869167678,0.2350610772,-0.2190361494|H,1.4274291169,3. 0195009368,0.6805135415|H,3.6212637029,0.1278870126,-0.6424443911||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-0.0340881|RMSD=3.908e-009|RMSF=8.4 36e-006|Dipole=1.4275541,0.4469883,0.2616938|PG=C01 [X(C8H8O2S1)]||@ Experience is what you get when you don't get what you want. -- Dan Stanford Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 13 16:20:29 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\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\Ex3_altendoprod_GS_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4740387522,-0.34494652,1.7137951642 C,0,-0.3010669968,0.8615708883,0.8500124769 C,0,1.1013461226,0.9449073292,0.305500474 C,0,1.5906409136,-0.357301185,-0.2152148607 C,0,0.493751486,-1.4240107166,-0.2086332491 C,0,-0.074255092,-1.5132456468,1.1852643052 H,0,2.8022829524,2.1623000628,-0.1045300643 H,0,-0.9362888531,-0.2243838981,2.6866325211 H,0,-0.6465034709,1.7956400648,1.3279500473 C,0,1.7998775108,2.0835162857,0.2917199396 C,0,2.8295240711,-0.6089529455,-0.6376460578 H,0,0.7932026968,-2.3931197437,-0.6545221508 H,0,-0.153483077,-2.480222751,1.6595368321 H,0,3.1468089918,-1.5725135634,-1.0122834345 O,0,-0.5353591059,-0.9481893829,-1.1070617891 S,0,-1.3292764492,0.4896096956,-0.680353155 O,0,-2.6869167678,0.2350610772,-0.2190361494 H,0,1.4274291169,3.0195009368,0.6805135415 H,0,3.6212637029,0.1278870126,-0.6424443911 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3432 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0838 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5067 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.1046 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.8808 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4854 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3359 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5301 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3329 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5078 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.108 calculate D2E/DX2 analytically ! ! R13 R(5,15) 1.4466 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0799 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0808 calculate D2E/DX2 analytically ! ! R16 R(10,18) 1.0798 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.0816 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.697 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4563 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.1358 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 118.5908 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 125.2338 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 111.1861 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 113.3623 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 104.3265 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 113.6192 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 103.0452 calculate D2E/DX2 analytically ! ! A9 A(9,2,16) 110.3841 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.6318 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 122.5185 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 124.8457 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 111.9343 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 125.6478 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.4163 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 108.3785 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 114.475 calculate D2E/DX2 analytically ! ! A18 A(4,5,15) 106.1415 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 114.9652 calculate D2E/DX2 analytically ! ! A20 A(6,5,15) 109.0028 calculate D2E/DX2 analytically ! ! A21 A(12,5,15) 103.2986 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 115.1134 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 125.7454 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 119.1182 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.4292 calculate D2E/DX2 analytically ! ! A26 A(3,10,18) 123.6929 calculate D2E/DX2 analytically ! ! A27 A(7,10,18) 112.8765 calculate D2E/DX2 analytically ! ! A28 A(4,11,14) 123.4164 calculate D2E/DX2 analytically ! ! A29 A(4,11,19) 123.5851 calculate D2E/DX2 analytically ! ! A30 A(14,11,19) 112.9984 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 117.0874 calculate D2E/DX2 analytically ! ! A32 A(2,16,15) 96.6843 calculate D2E/DX2 analytically ! ! A33 A(2,16,17) 106.6462 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 111.5745 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -50.6873 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.8558 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) 59.7291 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 131.4791 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) 2.0221 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,16) -118.1046 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0943 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -178.1348 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 177.7654 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) -0.4637 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 45.2134 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -135.4818 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 174.5344 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) -6.1608 calculate D2E/DX2 analytically ! ! D15 D(16,2,3,4) -66.0232 calculate D2E/DX2 analytically ! ! D16 D(16,2,3,10) 113.2816 calculate D2E/DX2 analytically ! ! D17 D(1,2,16,15) -57.7482 calculate D2E/DX2 analytically ! ! D18 D(1,2,16,17) 57.1788 calculate D2E/DX2 analytically ! ! D19 D(3,2,16,15) 58.4867 calculate D2E/DX2 analytically ! ! D20 D(3,2,16,17) 173.4137 calculate D2E/DX2 analytically ! ! D21 D(9,2,16,15) -179.8558 calculate D2E/DX2 analytically ! ! D22 D(9,2,16,17) -64.9288 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 6.2329 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,11) -173.3203 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) -173.0529 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,11) 7.394 calculate D2E/DX2 analytically ! ! D27 D(2,3,10,7) -179.3344 calculate D2E/DX2 analytically ! ! D28 D(2,3,10,18) 1.1193 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,7) -0.1163 calculate D2E/DX2 analytically ! ! D30 D(4,3,10,18) -179.6625 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -54.2705 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,12) 175.9453 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,15) 62.6885 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,6) 125.2994 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,12) -4.4849 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,15) -117.7416 calculate D2E/DX2 analytically ! ! D37 D(3,4,11,14) -179.8867 calculate D2E/DX2 analytically ! ! D38 D(3,4,11,19) 0.0629 calculate D2E/DX2 analytically ! ! D39 D(5,4,11,14) 0.6043 calculate D2E/DX2 analytically ! ! D40 D(5,4,11,19) -179.446 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) 52.3277 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,13) -129.3175 calculate D2E/DX2 analytically ! ! D43 D(12,5,6,1) -178.1604 calculate D2E/DX2 analytically ! ! D44 D(12,5,6,13) 0.1944 calculate D2E/DX2 analytically ! ! D45 D(15,5,6,1) -62.7759 calculate D2E/DX2 analytically ! ! D46 D(15,5,6,13) 115.5789 calculate D2E/DX2 analytically ! ! D47 D(4,5,15,16) -63.5586 calculate D2E/DX2 analytically ! ! D48 D(6,5,15,16) 52.9814 calculate D2E/DX2 analytically ! ! D49 D(12,5,15,16) 175.6715 calculate D2E/DX2 analytically ! ! D50 D(5,15,16,2) 3.9229 calculate D2E/DX2 analytically ! ! D51 D(5,15,16,17) -106.962 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.474039 -0.344947 1.713795 2 6 0 -0.301067 0.861571 0.850012 3 6 0 1.101346 0.944907 0.305500 4 6 0 1.590641 -0.357301 -0.215215 5 6 0 0.493751 -1.424011 -0.208633 6 6 0 -0.074255 -1.513246 1.185264 7 1 0 2.802283 2.162300 -0.104530 8 1 0 -0.936289 -0.224384 2.686633 9 1 0 -0.646503 1.795640 1.327950 10 6 0 1.799878 2.083516 0.291720 11 6 0 2.829524 -0.608953 -0.637646 12 1 0 0.793203 -2.393120 -0.654522 13 1 0 -0.153483 -2.480223 1.659537 14 1 0 3.146809 -1.572514 -1.012283 15 8 0 -0.535359 -0.948189 -1.107062 16 16 0 -1.329276 0.489610 -0.680353 17 8 0 -2.686917 0.235061 -0.219036 18 1 0 1.427429 3.019501 0.680514 19 1 0 3.621264 0.127887 -0.642444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493896 0.000000 3 C 2.475652 1.506719 0.000000 4 C 2.825621 2.489762 1.485362 0.000000 5 C 2.407640 2.641278 2.499055 1.530058 0.000000 6 C 1.343166 2.409064 2.863309 2.463621 1.507828 7 H 4.508534 3.497689 2.131515 2.797985 4.266354 8 H 1.083800 2.226203 3.344994 3.850164 3.444805 9 H 2.181910 1.104643 2.196390 3.467179 3.745320 10 C 3.618069 2.493754 1.335877 2.501670 3.776118 11 C 4.063558 3.765125 2.508108 1.332895 2.510818 12 H 3.377846 3.748875 3.486979 2.230125 1.107998 13 H 2.159885 3.441612 3.890954 3.326178 2.241552 14 H 4.695632 4.613108 3.501126 2.129253 2.776080 15 O 2.885290 2.675867 2.873665 2.380003 1.446599 16 S 2.675792 1.880848 2.662166 3.075635 2.684752 17 O 2.994841 2.688431 3.889724 4.318380 3.587378 18 H 4.000345 2.770034 2.133285 3.497393 4.626784 19 H 4.748362 4.260328 2.813558 2.131047 3.518226 6 7 8 9 10 6 C 0.000000 7 H 4.842280 0.000000 8 H 2.158327 5.240589 0.000000 9 H 3.361034 3.752408 2.451630 0.000000 10 C 4.153010 1.080758 4.306810 2.672345 0.000000 11 C 3.545798 2.822197 5.037863 4.661374 3.028743 12 H 2.216185 5.009066 4.342565 4.852696 4.684980 13 H 1.079933 5.779403 2.599331 4.316946 5.149199 14 H 3.899741 3.858957 5.671959 5.586624 4.108674 15 O 2.405549 4.671196 3.882880 3.670182 4.074452 16 S 3.011152 4.494357 3.464220 2.491019 3.643771 17 O 3.443056 5.818821 3.423258 2.998643 4.879445 18 H 4.801627 1.800364 4.487144 2.493633 1.079790 19 H 4.437420 2.258078 5.654921 4.987754 2.831006 11 12 13 14 15 11 C 0.000000 12 H 2.707423 0.000000 13 H 4.204406 2.501733 0.000000 14 H 1.081421 2.518104 4.342175 0.000000 15 O 3.414363 2.014371 3.185439 3.735924 0.000000 16 S 4.301661 3.579904 3.959480 4.939420 1.696954 17 O 5.596312 4.382718 4.161741 6.158646 2.611105 18 H 4.107200 5.610795 5.805578 5.187333 4.773943 19 H 1.081577 3.788608 5.133232 1.803677 4.318718 16 17 18 19 16 S 0.000000 17 O 1.456295 0.000000 18 H 3.981424 5.048776 0.000000 19 H 4.963882 6.323283 3.863232 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541118 -0.127373 1.716508 2 6 0 -0.334553 0.960018 0.713195 3 6 0 1.070681 0.939923 0.169950 4 6 0 1.526445 -0.428297 -0.185797 5 6 0 0.401731 -1.457390 -0.055163 6 6 0 -0.171278 -1.361352 1.336233 7 1 0 2.804035 2.053676 -0.376303 8 1 0 -1.002003 0.122783 2.664996 9 1 0 -0.656153 1.954015 1.072052 10 6 0 1.799091 2.049831 0.021329 11 6 0 2.759102 -0.761648 -0.567950 12 1 0 0.676371 -2.481055 -0.378186 13 1 0 -0.277005 -2.260958 1.924269 14 1 0 3.051571 -1.771590 -0.820834 15 8 0 -0.612607 -1.067986 -1.010218 16 16 0 -1.369111 0.431231 -0.765880 17 8 0 -2.733944 0.270149 -0.284133 18 1 0 1.450721 3.035570 0.291332 19 1 0 3.570050 -0.051707 -0.658258 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651819 0.9800488 0.8638627 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.022564212886 -0.240699923122 3.243729632913 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.632214014586 1.814170540504 1.347743002110 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 2.023292922649 1.776196223558 0.321158714690 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 2.884562481643 -0.809363307161 -0.351106225595 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 0.759162448314 -2.754068462841 -0.104243199212 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 -0.323667762361 -2.572581971376 2.525113585570 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 5.298857837279 3.880885701128 -0.711108879714 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 -1.893511279084 0.232026725927 5.036112328330 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 -1.239950124050 3.692553145978 2.025885441580 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 3.399789110687 3.873618882442 0.040305291519 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 5.213947781570 -1.439306055601 -1.073269209970 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 1.278155748501 -4.688514368077 -0.714668754066 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 -0.523463520575 -4.272590917264 3.636341668814 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 5.766632544432 -3.347820656870 -1.551151778319 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 -1.157660379798 -2.018201291209 -1.909034845881 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 -2.587245611643 0.814908587495 -1.447303679847 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 -5.166405373912 0.510506708799 -0.536933918717 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 2.741465129041 5.736396483083 0.550536888321 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 6.746416950253 -0.097712412965 -1.243927472758 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 351.2264868076 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\ams1015\3rd Year Comp Labs\Exercise 3\Alternative Rxn\Endo\Ex3_altendoprod_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) = -0.340880978926E-01 A.U. after 2 cycles NFock= 1 Conv=0.78D-09 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 1 1 C 1S 0.21975 -0.17915 -0.07511 0.44145 -0.09917 2 1PX 0.02100 -0.05278 -0.02047 0.02673 -0.01939 3 1PY -0.00467 0.03895 -0.05324 -0.04921 0.12495 4 1PZ -0.10013 0.05906 0.01432 -0.05544 -0.00808 5 2 C 1S 0.28231 -0.14383 -0.20817 0.25189 0.20642 6 1PX -0.01906 -0.09729 -0.08572 -0.03626 0.06454 7 1PY -0.08809 0.05442 -0.02947 -0.08457 0.06841 8 1PZ -0.04886 -0.01657 0.00569 0.09621 -0.06262 9 3 C 1S 0.18040 -0.25088 -0.39757 -0.11033 0.27666 10 1PX -0.06385 0.00892 -0.05182 -0.14817 -0.02925 11 1PY -0.04677 0.06064 -0.05814 0.01208 0.18085 12 1PZ 0.00785 0.00086 0.00244 0.08057 0.01137 13 4 C 1S 0.15921 -0.29671 -0.21364 -0.32525 -0.26884 14 1PX -0.07403 0.06128 -0.08509 -0.13130 -0.07639 15 1PY 0.00923 0.00194 -0.11432 0.01265 0.17314 16 1PZ 0.01950 -0.01737 -0.01840 0.06989 0.02000 17 5 C 1S 0.22272 -0.32568 0.17612 -0.07226 -0.27410 18 1PX -0.05909 0.01478 -0.15980 -0.05484 -0.11657 19 1PY 0.08890 -0.08000 0.00114 -0.02285 0.02591 20 1PZ 0.00387 0.00122 -0.10524 0.16043 -0.10202 21 6 C 1S 0.19182 -0.22663 0.03509 0.32564 -0.27034 22 1PX -0.00322 -0.02632 -0.00756 -0.05053 -0.03510 23 1PY 0.08143 -0.06161 -0.03510 0.13572 -0.00523 24 1PZ -0.05929 0.06793 -0.05443 0.06005 0.03379 25 7 H 1S 0.01404 -0.03964 -0.12365 -0.08246 0.10196 26 8 H 1S 0.05921 -0.04573 -0.03109 0.16770 -0.03098 27 9 H 1S 0.08822 -0.03354 -0.09779 0.09582 0.10454 28 10 C 1S 0.05280 -0.11033 -0.32605 -0.15180 0.31600 29 1PX -0.02878 0.03201 0.06469 -0.01052 -0.08161 30 1PY -0.03308 0.05993 0.10816 0.05682 -0.05425 31 1PZ 0.00519 -0.00542 -0.01445 0.01592 0.01914 32 11 C 1S 0.04093 -0.13488 -0.18221 -0.35923 -0.30150 33 1PX -0.03465 0.07585 0.05063 0.09909 0.09131 34 1PY 0.00746 -0.01701 -0.05137 -0.03617 0.02266 35 1PZ 0.00994 -0.02300 -0.02730 -0.02400 -0.02802 36 12 H 1S 0.05725 -0.10946 0.06966 -0.05328 -0.13528 37 13 H 1S 0.04646 -0.06482 0.01620 0.11330 -0.11173 38 14 H 1S 0.01300 -0.04653 -0.05218 -0.13492 -0.13525 39 15 O 1S 0.30180 -0.20407 0.59898 -0.29475 0.33258 40 1PX 0.00402 -0.12759 0.06046 -0.04014 -0.06341 41 1PY 0.10049 0.02792 0.02208 -0.01398 0.10100 42 1PZ 0.11697 -0.09064 0.11236 -0.01401 -0.01495 43 16 S 1S 0.52269 0.27362 0.01954 -0.04698 0.11103 44 1PX -0.08337 -0.28343 0.07701 0.04394 0.16378 45 1PY -0.10777 -0.00364 -0.14173 0.07034 -0.05687 46 1PZ 0.16694 0.05746 -0.05581 0.06087 -0.00884 47 1D 0 -0.02315 -0.02161 -0.00836 0.01753 -0.00102 48 1D+1 -0.01771 -0.03897 -0.00027 0.01642 0.01567 49 1D-1 0.00383 0.00044 -0.00074 0.00051 0.01259 50 1D+2 0.03955 0.04547 -0.02102 -0.00596 -0.02506 51 1D-2 -0.00323 0.01223 -0.02175 0.00748 -0.01317 52 17 O 1S 0.39404 0.49877 -0.10820 -0.10960 -0.21250 53 1PX 0.22868 0.20497 -0.02712 -0.02811 -0.02795 54 1PY 0.01127 0.02737 -0.02795 0.00669 -0.01512 55 1PZ -0.05399 -0.07619 0.00413 0.02952 0.01724 56 18 H 1S 0.01854 -0.03358 -0.11813 -0.04128 0.13780 57 19 H 1S 0.01162 -0.04425 -0.08567 -0.14375 -0.09396 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 1 1 C 1S -0.10872 0.31954 -0.17901 0.16358 -0.22790 2 1PX 0.03159 -0.02414 0.05198 0.03121 0.09242 3 1PY -0.16086 -0.17518 -0.23447 -0.00460 -0.12047 4 1PZ 0.02983 0.09919 -0.03039 0.06473 -0.08703 5 2 C 1S -0.27641 -0.22369 -0.27462 -0.11328 0.12885 6 1PX 0.08633 -0.05706 0.04161 0.16736 0.20625 7 1PY 0.04263 -0.05868 -0.09531 -0.10488 0.14104 8 1PZ -0.00690 0.11278 -0.21484 0.10646 -0.12243 9 3 C 1S 0.11744 -0.10163 0.10410 0.23470 0.22379 10 1PX 0.14670 0.18740 0.07824 0.05657 -0.16082 11 1PY 0.16510 0.12673 -0.14462 -0.24241 0.06175 12 1PZ -0.02592 -0.02685 -0.09043 -0.00997 0.07154 13 4 C 1S -0.12499 -0.10442 0.13871 0.22596 -0.20157 14 1PX -0.15767 0.24772 -0.08041 -0.08796 0.09505 15 1PY 0.01068 0.03840 0.12877 0.22684 0.13853 16 1PZ 0.05335 -0.05070 0.06762 0.05687 0.02937 17 5 C 1S 0.29279 -0.28844 -0.08205 -0.18978 -0.09896 18 1PX -0.07887 -0.10307 0.06627 0.00961 -0.18830 19 1PY -0.08122 -0.01624 0.10076 0.16921 -0.10952 20 1PZ 0.05293 0.04191 0.22029 -0.08914 0.13363 21 6 C 1S 0.24732 0.24702 0.21679 -0.10061 0.25162 22 1PX 0.04012 -0.11783 0.02916 -0.04022 0.01297 23 1PY -0.09005 0.10016 -0.04761 0.15608 -0.19328 24 1PZ -0.07409 0.19262 0.01257 0.11008 0.00825 25 7 H 1S 0.16304 0.15457 -0.01641 -0.12144 -0.21812 26 8 H 1S -0.06128 0.17648 -0.14310 0.09846 -0.19451 27 9 H 1S -0.11353 -0.09675 -0.22216 -0.11536 0.07220 28 10 C 1S 0.37972 0.24374 -0.05581 -0.21316 -0.22149 29 1PX -0.01246 0.06670 0.01653 -0.02791 -0.19161 30 1PY -0.01921 0.01918 -0.07794 -0.16696 -0.16841 31 1PZ 0.00499 -0.01473 -0.02986 0.00416 0.05563 32 11 C 1S -0.31401 0.27795 -0.15250 -0.18027 0.19338 33 1PX 0.02444 0.06895 -0.06561 -0.11171 0.22108 34 1PY -0.00471 0.03311 0.06334 0.10641 -0.00405 35 1PZ -0.00507 -0.01059 0.03675 0.04610 -0.04612 36 12 H 1S 0.14705 -0.13479 -0.11551 -0.16333 -0.03239 37 13 H 1S 0.12950 0.13165 0.12290 -0.08541 0.21844 38 14 H 1S -0.13681 0.12210 -0.12063 -0.16561 0.14046 39 15 O 1S -0.02162 0.25518 -0.15807 0.17976 0.10766 40 1PX 0.11513 -0.15460 -0.21129 0.02746 -0.07187 41 1PY -0.16594 0.06510 0.29357 -0.04031 -0.08590 42 1PZ 0.07868 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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 0.11280 52 17 O 1S 0.00000 1.88290 53 1PX 0.00000 0.00000 1.34887 54 1PY 0.00000 0.00000 0.00000 1.68104 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.74679 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 0.83819 57 19 H 1S 0.00000 0.84058 Gross orbital populations: 1 1 1 C 1S 1.11027 2 1PX 0.97525 3 1PY 0.95439 4 1PZ 1.02210 5 2 C 1S 1.13461 6 1PX 1.06556 7 1PY 1.11641 8 1PZ 1.10627 9 3 C 1S 1.08865 10 1PX 0.92467 11 1PY 0.94867 12 1PZ 0.94771 13 4 C 1S 1.11194 14 1PX 0.97879 15 1PY 0.97446 16 1PZ 0.98225 17 5 C 1S 1.09977 18 1PX 0.84780 19 1PY 1.01796 20 1PZ 0.87284 21 6 C 1S 1.12567 22 1PX 1.05460 23 1PY 1.05705 24 1PZ 1.03199 25 7 H 1S 0.83486 26 8 H 1S 0.84560 27 9 H 1S 0.81849 28 10 C 1S 1.12111 29 1PX 1.11305 30 1PY 1.07411 31 1PZ 1.07628 32 11 C 1S 1.12098 33 1PX 1.04353 34 1PY 1.14181 35 1PZ 1.01453 36 12 H 1S 0.85071 37 13 H 1S 0.83068 38 14 H 1S 0.84101 39 15 O 1S 1.87966 40 1PX 1.57570 41 1PY 1.55202 42 1PZ 1.56532 43 16 S 1S 1.85309 44 1PX 0.73960 45 1PY 0.81735 46 1PZ 1.03851 47 1D 0 0.04855 48 1D+1 0.09433 49 1D-1 0.02514 50 1D+2 0.08312 51 1D-2 0.11280 52 17 O 1S 1.88290 53 1PX 1.34887 54 1PY 1.68104 55 1PZ 1.74679 56 18 H 1S 0.83819 57 19 H 1S 0.84058 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062008 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422856 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909697 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047431 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838369 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269315 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 0.834863 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845601 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818491 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.384550 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.320848 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850706 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 0.830683 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841006 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572709 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.812493 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.659602 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838194 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 0.840579 Mulliken charges: 1 1 C -0.062008 2 C -0.422856 3 C 0.090303 4 C -0.047431 5 C 0.161631 6 C -0.269315 7 H 0.165137 8 H 0.154399 9 H 0.181509 10 C -0.384550 11 C -0.320848 12 H 0.149294 13 H 0.169317 14 H 0.158994 15 O -0.572709 16 S 1.187507 17 O -0.659602 18 H 0.161806 19 H 0.159421 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092391 2 C -0.241346 3 C 0.090303 4 C -0.047431 5 C 0.310925 6 C -0.099998 10 C -0.057606 11 C -0.002433 15 O -0.572709 16 S 1.187507 17 O -0.659602 APT charges: 1 1 C 0.005142 2 C -0.587319 3 C 0.227688 4 C -0.057781 5 C 0.368123 6 C -0.387702 7 H 0.186285 8 H 0.172483 9 H 0.174033 10 C -0.514758 11 C -0.411256 12 H 0.105456 13 H 0.204253 14 H 0.206537 15 O -0.777551 16 S 1.476253 17 O -0.775104 18 H 0.210540 19 H 0.174688 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.177626 2 C -0.413285 3 C 0.227688 4 C -0.057781 5 C 0.473579 6 C -0.183448 10 C -0.117933 11 C -0.030031 15 O -0.777551 16 S 1.476253 17 O -0.775104 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264868076D+02 E-N=-6.304227962474D+02 KE=-3.450288706752D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174856 -0.999029 2 O -1.113966 -0.984344 3 O -1.041030 -0.953598 4 O -1.010465 -0.991924 5 O -0.992851 -0.953047 6 O -0.904349 -0.877157 7 O -0.867331 -0.847393 8 O -0.801769 -0.733987 9 O -0.784294 -0.744229 10 O -0.712849 -0.711307 11 O -0.646212 -0.615958 12 O -0.640480 -0.560244 13 O -0.612982 -0.600421 14 O -0.600750 -0.537655 15 O -0.560658 -0.515118 16 O -0.549656 -0.451266 17 O -0.531213 -0.498858 18 O -0.525232 -0.499923 19 O -0.509948 -0.482498 20 O -0.484391 -0.402299 21 O -0.477744 -0.417372 22 O -0.474128 -0.393865 23 O -0.455969 -0.424270 24 O -0.436567 -0.417050 25 O -0.410826 -0.334182 26 O -0.400246 -0.294450 27 O -0.386285 -0.372266 28 O -0.366338 -0.359594 29 O -0.324347 -0.278140 30 V -0.011763 -0.278022 31 V -0.002843 -0.160251 32 V 0.013843 -0.209516 33 V 0.030733 -0.194077 34 V 0.046162 -0.141402 35 V 0.055584 -0.241853 36 V 0.111772 -0.209995 37 V 0.114562 -0.160628 38 V 0.126667 -0.216766 39 V 0.130980 -0.218811 40 V 0.135331 -0.214662 41 V 0.146385 -0.230464 42 V 0.184453 -0.243433 43 V 0.188382 -0.243539 44 V 0.194562 -0.178989 45 V 0.198108 -0.200293 46 V 0.202617 -0.147600 47 V 0.204973 -0.166129 48 V 0.205812 -0.227464 49 V 0.208989 -0.166507 50 V 0.211252 -0.218999 51 V 0.213821 -0.220638 52 V 0.215892 -0.261278 53 V 0.217665 -0.247170 54 V 0.226260 -0.246476 55 V 0.226790 -0.129243 56 V 0.231190 -0.117567 57 V 0.265751 -0.035419 Total kinetic energy from orbitals=-3.450288706752D+01 Exact polarizability: 118.140 -7.060 107.593 -5.891 8.024 57.159 Approx polarizability: 88.057 -8.803 85.171 -7.798 8.351 44.199 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 --- -0.6197 -0.2291 -0.1785 0.6665 0.9596 1.2914 Low frequencies --- 61.5194 114.7519 173.0967 Diagonal vibrational polarizability: 21.1069461 26.0207166 22.2791033 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 61.5194 114.7519 173.0967 Red. masses -- 3.9445 6.6752 5.4262 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3074 3.4164 5.5003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.02 -0.03 0.16 -0.10 0.13 -0.01 -0.06 2 6 -0.02 0.02 -0.03 0.02 0.11 -0.15 -0.02 -0.03 -0.12 3 6 0.01 0.01 0.05 0.07 0.02 -0.03 -0.01 0.02 -0.09 4 6 -0.03 0.02 -0.04 0.02 0.00 -0.01 0.01 0.03 -0.10 5 6 0.01 -0.01 0.09 -0.03 0.06 -0.05 0.03 0.00 -0.10 6 6 0.02 0.06 0.09 -0.09 0.13 -0.07 0.20 0.00 -0.03 7 1 0.13 -0.02 0.36 0.28 -0.13 0.36 0.11 0.03 0.30 8 1 -0.04 0.11 0.00 -0.03 0.21 -0.12 0.20 0.01 -0.03 9 1 -0.05 0.03 -0.10 0.04 0.14 -0.22 -0.06 -0.03 -0.14 10 6 0.09 -0.01 0.26 0.22 -0.05 0.19 0.06 0.01 0.18 11 6 -0.10 0.06 -0.30 0.02 -0.08 0.06 0.10 0.02 0.21 12 1 0.03 -0.02 0.16 -0.07 0.03 0.00 0.06 0.01 -0.12 13 1 0.04 0.09 0.14 -0.15 0.15 -0.05 0.35 0.03 0.03 14 1 -0.13 0.07 -0.38 -0.03 -0.10 0.09 0.17 0.02 0.30 15 8 -0.02 -0.10 0.09 0.06 0.10 -0.13 -0.15 -0.12 0.05 16 16 0.03 -0.05 -0.04 -0.11 -0.03 -0.02 -0.10 -0.08 -0.04 17 8 0.00 0.02 -0.10 0.01 -0.31 0.26 -0.10 0.25 0.05 18 1 0.11 -0.03 0.34 0.28 -0.03 0.22 0.06 -0.02 0.28 19 1 -0.13 0.08 -0.45 0.06 -0.12 0.08 0.12 0.03 0.37 4 5 6 A A A Frequencies -- 217.1314 288.5258 300.3965 Red. masses -- 6.8225 8.0465 3.0534 Frc consts -- 0.1895 0.3947 0.1623 IR Inten -- 19.7619 10.7119 2.0119 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.03 0.11 -0.08 -0.02 -0.02 0.06 0.02 0.03 2 6 0.00 0.02 0.06 -0.03 -0.04 -0.03 -0.03 -0.03 -0.04 3 6 -0.01 0.01 -0.04 0.02 -0.11 0.03 0.00 -0.02 -0.01 4 6 -0.04 0.00 -0.07 0.18 -0.08 0.10 0.04 -0.01 0.02 5 6 -0.07 0.04 -0.06 0.14 0.01 0.09 0.01 0.01 0.03 6 6 0.18 0.04 0.05 0.07 0.00 0.06 0.08 0.02 0.05 7 1 0.06 -0.07 0.04 0.15 -0.35 0.01 -0.16 0.34 0.16 8 1 0.47 0.04 0.23 -0.22 -0.03 -0.08 0.15 0.06 0.07 9 1 0.05 0.02 0.10 0.08 -0.01 -0.03 -0.05 -0.03 -0.06 10 6 0.06 -0.03 0.05 0.12 -0.19 -0.07 -0.19 0.11 0.08 11 6 -0.03 -0.10 0.08 0.16 0.06 -0.11 -0.04 -0.25 -0.04 12 1 -0.13 0.03 -0.10 0.01 0.00 0.02 -0.04 0.00 0.03 13 1 0.36 0.05 0.10 0.13 0.01 0.10 0.20 0.04 0.10 14 1 -0.09 -0.13 0.13 0.23 0.10 -0.16 -0.27 -0.33 0.01 15 8 -0.13 0.05 0.05 0.23 0.23 0.03 0.12 0.09 -0.07 16 16 -0.03 0.13 0.05 -0.20 -0.03 0.06 -0.02 -0.01 -0.03 17 8 -0.11 -0.29 -0.34 -0.29 0.11 -0.15 -0.01 0.05 0.02 18 1 0.13 -0.03 0.12 0.20 -0.11 -0.26 -0.41 0.03 0.10 19 1 0.04 -0.17 0.15 0.06 0.16 -0.22 0.09 -0.42 -0.16 7 8 9 A A A Frequencies -- 349.0634 362.3154 394.3631 Red. masses -- 3.9286 4.6307 2.7057 Frc consts -- 0.2820 0.3582 0.2479 IR Inten -- 8.4718 12.1472 5.3242 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.06 0.16 0.05 0.00 0.00 -0.07 -0.08 -0.02 2 6 -0.04 0.00 0.05 0.11 0.04 0.08 -0.08 0.01 0.04 3 6 -0.07 0.00 0.03 0.11 0.16 0.03 -0.06 0.11 0.10 4 6 -0.11 -0.02 0.05 0.02 0.13 0.01 -0.06 0.12 0.06 5 6 -0.10 -0.04 0.00 0.05 0.07 -0.03 0.03 0.05 -0.02 6 6 -0.06 0.02 0.02 -0.17 -0.02 -0.13 0.16 -0.03 0.03 7 1 0.04 -0.22 -0.03 0.08 0.15 -0.10 0.11 -0.33 -0.13 8 1 0.63 0.12 0.34 0.04 -0.04 0.01 -0.18 -0.16 -0.06 9 1 -0.14 -0.01 -0.04 0.05 0.03 0.05 -0.18 -0.04 0.08 10 6 0.04 -0.08 -0.02 0.11 0.16 -0.02 0.12 -0.03 -0.07 11 6 -0.09 0.12 0.03 -0.05 -0.11 0.00 -0.13 -0.07 0.02 12 1 -0.09 -0.05 0.06 0.21 0.10 0.00 0.09 0.08 -0.08 13 1 -0.05 0.02 0.03 -0.51 -0.10 -0.30 0.42 -0.02 0.08 14 1 0.03 0.17 -0.01 -0.29 -0.20 0.01 -0.37 -0.13 -0.05 15 8 0.12 0.04 -0.20 0.00 -0.07 -0.02 0.02 0.01 -0.01 16 16 0.01 -0.09 -0.03 -0.02 -0.14 0.11 0.00 -0.02 -0.05 17 8 0.00 0.08 0.00 -0.12 0.04 -0.12 0.03 0.00 0.04 18 1 0.16 -0.03 -0.05 0.14 0.17 -0.01 0.37 0.09 -0.20 19 1 -0.18 0.23 0.05 0.12 -0.32 -0.04 0.03 -0.26 0.04 10 11 12 A A A Frequencies -- 445.7069 470.3733 529.7508 Red. masses -- 3.3157 3.8525 3.1601 Frc consts -- 0.3881 0.5022 0.5225 IR Inten -- 15.1679 4.3070 20.8775 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 -0.01 -0.12 0.12 0.05 0.03 0.01 -0.18 2 6 0.04 -0.03 -0.06 -0.03 0.08 0.09 -0.05 0.09 -0.12 3 6 0.14 -0.01 0.21 0.01 -0.11 0.17 -0.03 0.02 -0.05 4 6 0.08 -0.03 0.21 0.05 -0.04 -0.05 -0.07 -0.04 0.13 5 6 -0.03 0.02 -0.02 -0.02 0.04 -0.14 0.00 -0.14 -0.04 6 6 -0.02 -0.04 -0.02 0.09 0.22 -0.07 0.05 -0.02 -0.05 7 1 0.08 0.09 0.19 -0.13 -0.04 -0.13 0.21 -0.04 0.58 8 1 0.28 0.06 0.05 -0.21 0.01 0.03 0.05 0.03 -0.17 9 1 -0.02 -0.04 -0.09 0.01 0.14 -0.06 -0.01 0.08 -0.05 10 6 0.00 0.05 -0.04 -0.08 -0.08 -0.01 -0.01 0.02 0.01 11 6 0.02 0.03 -0.04 0.07 -0.02 -0.02 -0.10 0.02 0.01 12 1 -0.03 0.04 -0.11 -0.05 -0.01 0.01 0.05 -0.12 -0.04 13 1 -0.06 -0.05 -0.04 0.32 0.22 -0.01 0.16 0.07 0.12 14 1 -0.08 0.12 -0.53 -0.02 0.06 -0.48 -0.09 0.04 -0.06 15 8 -0.12 -0.03 0.04 -0.05 -0.08 -0.13 0.06 -0.05 -0.03 16 16 -0.06 0.02 -0.10 0.04 -0.06 0.08 0.05 0.03 0.14 17 8 -0.02 -0.03 0.02 -0.01 0.02 -0.03 -0.01 0.02 -0.03 18 1 -0.24 0.09 -0.48 -0.13 -0.08 -0.06 -0.23 0.08 -0.51 19 1 0.06 0.01 0.21 0.18 -0.08 0.47 -0.15 0.06 -0.02 13 14 15 A A A Frequencies -- 560.0042 609.5823 615.3925 Red. masses -- 2.6953 2.2199 1.6003 Frc consts -- 0.4980 0.4860 0.3571 IR Inten -- 8.0562 10.6985 7.2854 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.07 -0.09 -0.03 0.12 0.02 0.02 -0.04 2 6 0.15 -0.02 -0.01 0.03 -0.12 0.01 -0.01 0.06 0.01 3 6 0.16 0.02 0.03 0.05 0.02 -0.03 0.01 -0.02 0.10 4 6 -0.10 -0.06 0.01 0.04 0.02 -0.01 0.03 -0.02 0.10 5 6 -0.11 -0.07 0.03 -0.07 0.09 0.00 0.03 -0.04 -0.03 6 6 0.07 -0.03 0.10 0.00 0.02 0.07 0.03 0.03 -0.06 7 1 -0.10 0.37 -0.36 0.23 0.00 0.44 -0.17 0.03 -0.39 8 1 -0.27 0.02 -0.17 -0.12 0.02 0.08 0.09 -0.02 0.00 9 1 0.17 -0.01 -0.02 0.05 -0.10 0.01 -0.02 0.06 0.00 10 6 0.05 0.11 -0.01 0.05 0.04 -0.01 -0.02 -0.01 0.00 11 6 -0.08 0.05 0.03 0.04 0.01 -0.01 0.00 -0.01 -0.01 12 1 -0.19 -0.08 0.00 0.00 0.07 0.11 0.07 -0.03 -0.02 13 1 0.32 0.04 0.26 0.22 -0.02 0.06 0.06 0.05 -0.01 14 1 0.08 0.13 -0.07 0.15 -0.06 0.38 0.11 -0.10 0.48 15 8 0.00 0.06 -0.08 -0.03 -0.10 -0.14 0.00 -0.09 -0.03 16 16 -0.01 -0.04 0.01 -0.01 0.03 0.01 -0.02 0.04 0.00 17 8 -0.03 0.00 -0.03 -0.02 0.00 0.00 -0.02 0.00 0.01 18 1 0.00 0.01 0.34 -0.14 0.09 -0.45 0.11 -0.05 0.29 19 1 -0.18 0.19 0.17 -0.05 0.07 -0.40 -0.15 0.08 -0.60 16 17 18 A A A Frequencies -- 629.4944 699.5870 752.8091 Red. masses -- 2.6791 3.4280 4.6442 Frc consts -- 0.6255 0.9885 1.5507 IR Inten -- 58.3099 41.8992 4.2596 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.04 0.02 0.01 0.00 0.00 0.05 2 6 0.04 0.06 0.08 0.13 0.15 0.23 0.06 0.07 0.15 3 6 0.00 -0.02 0.04 0.01 -0.02 0.02 -0.12 0.04 -0.34 4 6 -0.01 -0.03 0.01 -0.09 -0.03 -0.12 0.11 -0.07 0.35 5 6 -0.03 0.02 -0.04 0.08 -0.11 0.03 -0.02 0.03 -0.02 6 6 0.04 0.03 -0.06 0.06 0.02 -0.02 0.05 0.03 -0.02 7 1 0.10 -0.02 0.32 0.12 0.04 0.37 0.03 0.07 0.06 8 1 -0.11 -0.09 -0.04 -0.31 -0.21 -0.08 -0.31 -0.19 -0.05 9 1 0.02 0.06 0.02 0.25 0.12 0.34 0.19 0.05 0.26 10 6 -0.02 -0.02 0.00 -0.01 0.00 0.01 0.02 0.00 0.03 11 6 -0.01 0.00 0.00 -0.05 -0.01 0.02 0.02 0.00 -0.03 12 1 -0.20 0.04 -0.24 0.10 -0.14 0.12 -0.05 0.05 -0.11 13 1 0.02 0.02 -0.07 -0.27 0.02 -0.08 0.09 0.00 -0.06 14 1 0.17 -0.06 0.47 0.03 0.01 0.05 -0.09 0.07 -0.45 15 8 -0.12 0.19 0.08 0.09 -0.09 0.00 -0.08 -0.03 -0.07 16 16 0.04 -0.12 -0.02 -0.08 0.04 -0.10 -0.01 -0.02 -0.03 17 8 0.05 -0.01 -0.02 -0.04 -0.01 0.02 0.01 0.00 0.00 18 1 -0.19 0.02 -0.32 -0.24 0.02 -0.33 0.10 -0.07 0.41 19 1 -0.17 0.13 -0.46 -0.08 0.04 0.14 0.02 0.00 -0.01 19 20 21 A A A Frequencies -- 819.6465 841.1118 860.3335 Red. masses -- 2.2645 3.9867 1.9116 Frc consts -- 0.8964 1.6618 0.8337 IR Inten -- 11.3631 4.8999 7.3608 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.07 0.15 0.00 -0.19 -0.04 -0.02 -0.06 2 6 0.06 -0.13 -0.10 0.04 0.13 0.01 0.09 0.03 0.02 3 6 0.02 -0.08 0.00 -0.07 -0.04 0.06 0.02 -0.10 -0.03 4 6 -0.07 0.04 0.06 0.06 0.07 -0.04 -0.03 0.08 0.01 5 6 0.08 0.08 -0.02 -0.08 0.13 0.11 0.01 0.13 0.01 6 6 0.11 0.07 -0.01 0.03 -0.16 0.21 -0.08 -0.03 -0.03 7 1 -0.04 0.05 -0.02 -0.10 -0.27 -0.03 -0.01 0.15 0.05 8 1 -0.48 0.01 -0.20 -0.31 0.09 -0.41 0.39 0.10 0.11 9 1 0.07 -0.07 -0.23 0.04 0.11 0.09 0.34 0.06 0.12 10 6 -0.02 -0.08 0.00 -0.09 -0.08 0.03 -0.01 -0.11 -0.01 11 6 -0.12 0.04 0.04 0.09 0.03 -0.02 -0.06 0.06 0.03 12 1 0.14 0.10 -0.04 -0.03 0.15 0.08 0.22 0.17 0.02 13 1 -0.51 -0.09 -0.37 -0.43 -0.12 0.16 0.51 0.01 0.13 14 1 -0.21 0.01 0.07 -0.11 -0.06 0.05 -0.27 -0.02 0.07 15 8 0.00 0.00 0.00 -0.08 -0.01 -0.15 0.03 -0.02 0.03 16 16 0.00 0.01 0.01 0.01 -0.02 0.02 -0.01 -0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 18 1 -0.16 -0.15 0.08 0.03 -0.03 -0.04 -0.30 -0.22 0.07 19 1 -0.13 0.03 -0.01 0.24 -0.17 -0.07 0.05 -0.08 -0.02 22 23 24 A A A Frequencies -- 930.1072 947.8030 965.3815 Red. masses -- 1.7852 1.5816 1.5880 Frc consts -- 0.9099 0.8371 0.8720 IR Inten -- 7.6675 4.3798 1.9363 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.03 -0.04 -0.02 0.01 -0.14 -0.01 -0.06 2 6 -0.07 0.07 0.00 -0.11 0.06 0.02 0.06 -0.03 0.01 3 6 0.02 0.00 0.00 0.04 0.00 -0.01 -0.01 0.00 -0.01 4 6 -0.02 -0.05 0.00 0.01 0.01 0.00 0.00 0.00 0.01 5 6 0.00 0.17 0.03 0.00 -0.05 0.01 0.03 -0.02 0.01 6 6 0.04 -0.03 0.02 0.05 -0.01 0.04 0.12 0.03 0.05 7 1 0.03 0.19 0.00 0.10 0.57 0.03 -0.03 -0.22 -0.01 8 1 0.16 -0.06 0.06 0.14 -0.09 0.12 0.64 0.18 0.26 9 1 -0.13 0.03 0.03 -0.25 0.02 -0.04 0.26 0.00 0.12 10 6 0.04 -0.01 -0.02 0.12 -0.05 -0.05 -0.04 0.03 0.02 11 6 -0.04 -0.13 -0.01 0.03 0.06 0.00 -0.01 0.01 0.01 12 1 0.13 0.16 0.07 -0.08 -0.06 -0.02 -0.02 -0.02 -0.01 13 1 -0.10 -0.16 -0.21 -0.30 -0.04 -0.06 -0.49 -0.03 -0.16 14 1 0.55 0.12 -0.12 -0.24 -0.06 0.06 -0.04 0.00 -0.01 15 8 0.02 -0.02 0.00 -0.02 0.01 -0.03 -0.03 0.01 -0.03 16 16 0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.13 -0.07 0.05 -0.42 -0.24 0.13 0.17 0.10 -0.06 19 1 -0.42 0.40 0.18 0.20 -0.18 -0.08 0.00 -0.01 -0.01 25 26 27 A A A Frequencies -- 1027.2301 1030.3092 1041.7787 Red. masses -- 3.5216 1.3596 1.3570 Frc consts -- 2.1894 0.8503 0.8677 IR Inten -- 105.1030 35.1284 108.4676 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 0.02 -0.07 0.04 0.01 0.00 0.01 -0.01 0.00 -0.01 3 6 -0.03 0.01 0.00 0.02 -0.01 0.05 0.00 0.00 -0.01 4 6 -0.01 0.05 -0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.05 5 6 0.29 -0.11 0.15 0.01 0.00 0.00 -0.02 0.01 0.01 6 6 -0.07 0.00 -0.02 0.00 -0.01 0.00 0.01 0.01 -0.01 7 1 -0.01 0.11 -0.05 0.24 -0.09 0.61 -0.07 0.03 -0.19 8 1 0.09 0.07 0.03 0.02 0.00 0.01 -0.01 -0.04 -0.01 9 1 -0.17 -0.07 -0.10 -0.06 0.02 -0.10 0.03 -0.02 0.08 10 6 0.03 -0.03 0.01 -0.06 0.02 -0.15 0.02 0.00 0.04 11 6 -0.03 -0.07 0.02 0.01 -0.01 0.05 0.04 -0.02 0.15 12 1 0.52 0.07 -0.03 0.02 0.00 0.00 -0.06 -0.03 0.11 13 1 0.13 0.27 0.45 0.01 0.00 0.01 0.00 -0.01 -0.04 14 1 0.18 0.06 -0.15 -0.05 0.04 -0.20 -0.19 0.10 -0.62 15 8 -0.18 0.08 -0.15 0.00 0.00 0.00 0.01 0.00 0.01 16 16 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.14 -0.06 -0.06 0.24 -0.08 0.60 -0.07 0.03 -0.19 19 1 -0.20 0.16 0.04 -0.06 0.04 -0.20 -0.15 0.10 -0.63 28 29 30 A A A Frequencies -- 1069.4482 1076.7636 1086.2637 Red. masses -- 1.7458 4.2553 1.6084 Frc consts -- 1.1764 2.9069 1.1182 IR Inten -- 36.4399 180.4256 53.6578 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.09 -0.03 -0.04 0.02 0.02 0.03 -0.01 2 6 -0.03 -0.08 0.00 0.06 0.07 0.02 -0.06 -0.05 -0.02 3 6 0.01 0.00 0.01 0.03 -0.03 -0.04 -0.01 0.02 0.03 4 6 0.00 -0.02 0.01 -0.02 -0.03 0.00 0.01 0.03 0.00 5 6 -0.03 0.05 0.14 0.00 0.04 0.06 -0.01 -0.01 -0.07 6 6 0.03 0.07 -0.13 0.01 -0.03 -0.03 -0.02 0.03 0.03 7 1 0.03 0.01 0.05 -0.05 -0.19 -0.05 0.03 0.10 0.04 8 1 0.05 -0.33 0.00 0.09 -0.20 0.11 -0.07 0.27 -0.12 9 1 -0.04 -0.21 0.37 -0.23 0.21 -0.65 0.27 -0.21 0.75 10 6 0.00 0.00 -0.02 -0.04 0.01 0.04 0.02 -0.01 -0.02 11 6 0.00 0.02 -0.02 0.00 0.03 0.01 0.00 -0.02 0.00 12 1 -0.24 -0.19 0.70 -0.15 -0.01 0.04 0.00 0.06 -0.26 13 1 0.03 0.11 -0.05 0.17 -0.18 -0.22 -0.14 0.15 0.19 14 1 -0.05 -0.03 0.10 -0.13 -0.02 0.01 0.09 0.02 -0.02 15 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 16 16 0.01 0.00 0.00 0.17 0.02 -0.05 0.06 -0.01 -0.02 17 8 -0.01 0.00 0.00 -0.34 -0.04 0.11 -0.12 -0.01 0.04 18 1 0.02 -0.01 0.06 0.10 0.08 -0.10 -0.05 -0.05 0.08 19 1 0.07 -0.05 0.10 0.06 -0.05 -0.02 -0.05 0.05 -0.01 31 32 33 A A A Frequencies -- 1115.4254 1146.6065 1192.4117 Red. masses -- 1.7667 1.1696 1.2257 Frc consts -- 1.2950 0.9060 1.0268 IR Inten -- 89.1244 1.9936 3.3025 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.11 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.11 0.10 -0.12 0.06 0.02 0.01 -0.01 0.01 0.01 3 6 0.04 -0.02 0.02 -0.05 0.03 0.02 0.04 -0.02 -0.02 4 6 -0.02 -0.03 -0.01 0.00 -0.03 0.00 -0.01 -0.04 0.01 5 6 0.07 -0.03 0.04 0.07 -0.01 -0.03 -0.08 -0.03 -0.05 6 6 -0.01 -0.03 0.01 -0.02 -0.01 0.02 0.02 0.01 0.01 7 1 0.00 -0.01 0.00 0.00 0.05 0.01 0.00 -0.05 -0.01 8 1 -0.11 -0.08 0.05 -0.01 0.63 -0.17 -0.03 0.12 -0.04 9 1 0.72 0.24 0.21 -0.27 -0.13 0.13 -0.22 -0.10 0.12 10 6 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 0.02 0.01 11 6 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.00 12 1 0.08 -0.05 0.16 -0.25 -0.17 0.24 0.85 0.11 0.35 13 1 0.20 -0.28 -0.32 0.25 -0.29 -0.39 0.00 -0.06 -0.09 14 1 -0.07 -0.02 0.03 -0.02 -0.01 0.01 -0.02 0.00 0.01 15 8 -0.05 0.03 -0.04 -0.01 0.00 -0.01 -0.01 0.04 0.01 16 16 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 17 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.13 0.07 0.02 -0.07 -0.04 0.02 0.06 0.04 -0.02 19 1 0.04 -0.04 0.00 0.01 -0.01 0.00 0.09 -0.08 -0.04 34 35 36 A A A Frequencies -- 1198.2812 1230.0016 1262.9238 Red. masses -- 1.9597 2.0917 1.8212 Frc consts -- 1.6579 1.8645 1.7115 IR Inten -- 21.0860 8.1100 42.6330 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 -0.01 0.04 -0.01 0.04 0.02 -0.07 2 6 0.05 -0.02 -0.01 0.04 -0.03 -0.02 -0.13 -0.11 0.16 3 6 -0.11 0.06 0.04 -0.04 0.03 0.03 0.00 -0.01 0.00 4 6 0.07 0.17 0.02 0.02 0.08 -0.02 -0.02 -0.06 -0.01 5 6 -0.09 -0.09 -0.07 -0.14 -0.10 0.21 -0.02 0.03 0.04 6 6 0.02 -0.02 -0.01 0.04 0.05 -0.07 0.02 -0.01 -0.05 7 1 0.00 0.11 0.00 0.00 0.00 0.00 0.04 0.29 0.04 8 1 -0.01 0.03 -0.01 0.00 0.05 -0.02 -0.02 0.53 -0.22 9 1 0.41 0.23 -0.34 0.01 -0.05 0.06 0.41 0.28 -0.42 10 6 0.02 -0.05 -0.01 0.01 -0.02 -0.01 0.02 0.02 -0.01 11 6 0.01 -0.07 -0.02 0.03 -0.02 -0.01 0.01 0.02 0.00 12 1 0.04 -0.22 0.57 0.19 0.23 -0.59 0.06 0.06 -0.02 13 1 -0.08 0.03 0.06 0.22 -0.27 -0.51 0.00 0.02 -0.01 14 1 0.30 0.06 -0.05 0.20 0.05 -0.06 -0.07 -0.02 0.01 15 8 0.00 0.03 0.02 0.01 -0.02 -0.02 0.01 -0.01 0.01 16 16 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 17 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 18 1 -0.21 -0.13 0.06 -0.12 -0.07 0.04 0.22 0.12 -0.08 19 1 -0.10 0.11 0.04 0.07 -0.06 0.00 0.04 -0.04 -0.01 37 38 39 A A A Frequencies -- 1311.2795 1313.6124 1330.6805 Red. masses -- 2.1599 2.4599 1.2073 Frc consts -- 2.1882 2.5010 1.2595 IR Inten -- 13.9233 7.3892 18.6837 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.13 -0.11 0.02 0.09 -0.08 -0.01 -0.01 0.02 2 6 0.03 -0.10 0.02 -0.10 -0.04 0.09 0.05 0.02 -0.04 3 6 -0.10 0.06 0.04 0.15 -0.10 -0.07 -0.07 -0.01 0.02 4 6 -0.03 -0.07 0.00 0.08 0.17 0.01 0.03 -0.01 -0.01 5 6 0.05 0.00 -0.08 -0.01 -0.08 -0.04 -0.02 -0.01 0.01 6 6 -0.07 0.03 0.16 -0.04 0.01 0.09 0.01 0.00 -0.01 7 1 0.02 0.29 0.04 0.00 -0.26 -0.03 -0.01 0.57 0.08 8 1 0.07 -0.63 0.14 0.00 -0.13 0.00 0.00 -0.04 0.02 9 1 0.16 0.00 -0.06 -0.12 -0.03 0.02 -0.07 -0.05 0.06 10 6 0.02 -0.02 -0.01 -0.02 0.01 0.01 -0.02 -0.05 0.00 11 6 0.00 0.01 0.00 0.00 -0.03 -0.01 0.04 -0.01 -0.01 12 1 0.10 0.00 0.00 -0.12 -0.11 0.05 0.07 0.03 -0.03 13 1 0.19 -0.29 -0.35 0.15 -0.26 -0.32 -0.01 0.02 0.02 14 1 0.16 0.05 -0.03 -0.35 -0.13 0.07 -0.39 -0.16 0.08 15 8 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 16 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.09 0.04 -0.04 0.01 0.00 0.00 0.46 0.17 -0.16 19 1 0.16 -0.20 -0.09 -0.39 0.47 0.18 -0.24 0.33 0.12 40 41 42 A A A Frequencies -- 1350.1956 1734.3112 1790.8077 Red. masses -- 1.4351 8.5857 9.7849 Frc consts -- 1.5414 15.2153 18.4885 IR Inten -- 48.4849 12.5757 9.0873 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.15 0.55 0.12 -0.01 -0.02 0.00 2 6 -0.01 0.03 0.00 0.01 -0.05 -0.01 -0.05 -0.02 0.02 3 6 0.07 -0.09 -0.04 0.00 0.02 0.00 0.37 0.53 -0.08 4 6 -0.01 0.11 0.02 -0.01 -0.01 0.00 -0.24 0.00 0.07 5 6 0.01 -0.02 -0.01 -0.02 0.04 0.00 0.01 -0.01 -0.01 6 6 0.00 0.00 0.00 0.17 -0.52 -0.21 0.00 0.01 0.00 7 1 -0.02 0.37 0.06 0.00 0.01 0.00 -0.26 0.01 0.10 8 1 -0.01 0.04 -0.01 -0.11 0.02 0.30 0.00 0.02 0.00 9 1 -0.16 -0.06 0.07 -0.07 -0.08 0.22 0.10 0.04 -0.05 10 6 -0.05 -0.04 0.01 0.00 -0.01 0.00 -0.29 -0.43 0.06 11 6 -0.07 0.00 0.02 0.01 0.00 0.00 0.20 -0.05 -0.06 12 1 -0.15 -0.06 0.04 -0.07 -0.09 0.19 -0.02 -0.03 -0.01 13 1 0.00 -0.01 0.00 -0.05 -0.22 0.22 0.00 0.01 -0.01 14 1 0.51 0.21 -0.10 0.00 0.00 0.00 -0.01 -0.12 -0.02 15 8 0.00 0.00 0.00 0.01 -0.01 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 0.47 0.17 -0.16 0.00 -0.01 0.00 0.10 -0.25 -0.08 19 1 0.22 -0.34 -0.12 0.00 0.00 0.00 0.08 0.08 -0.01 43 44 45 A A A Frequencies -- 1804.9759 2706.3468 2719.9505 Red. masses -- 9.9167 1.0677 1.0706 Frc consts -- 19.0353 4.6075 4.6664 IR Inten -- 0.7785 56.4959 41.6751 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.02 -0.06 -0.02 3 6 0.09 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.60 -0.20 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 -0.02 0.01 0.02 -0.07 -0.02 0.00 0.00 0.00 6 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 -0.09 0.00 0.03 0.01 0.00 0.00 0.17 0.01 -0.07 8 1 -0.01 0.01 0.01 -0.01 0.01 0.02 0.05 -0.03 -0.10 9 1 0.03 0.05 -0.01 -0.01 0.04 0.02 -0.28 0.85 0.30 10 6 -0.09 -0.16 0.02 0.00 0.00 0.00 -0.02 0.02 0.01 11 6 -0.48 0.13 0.15 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.09 0.02 -0.02 -0.26 0.91 0.27 0.01 -0.05 -0.01 13 1 0.00 -0.02 0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 14 1 -0.09 0.26 0.07 0.03 -0.08 -0.02 0.01 -0.02 -0.01 15 8 -0.01 0.00 -0.01 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 -0.10 -0.01 0.00 0.00 0.00 0.06 -0.21 -0.05 19 1 -0.21 -0.19 0.03 -0.05 -0.03 0.01 -0.03 -0.02 0.00 46 47 48 A A A Frequencies -- 2723.7960 2728.9466 2756.4583 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7832 4.7974 4.8032 IR Inten -- 86.1012 70.6766 107.4332 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.06 2 6 0.00 0.01 0.00 -0.01 0.02 0.01 0.00 -0.01 -0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 7 1 0.13 0.01 -0.05 0.64 0.05 -0.25 -0.02 0.00 0.01 8 1 -0.01 0.00 0.01 -0.02 0.01 0.04 -0.38 0.22 0.79 9 1 0.03 -0.09 -0.03 0.08 -0.25 -0.09 -0.03 0.09 0.03 10 6 -0.01 0.01 0.01 -0.06 0.04 0.03 0.00 0.00 0.00 11 6 0.03 0.08 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 12 1 0.02 -0.09 -0.03 -0.01 0.03 0.01 0.00 0.00 0.00 13 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.04 0.34 -0.22 14 1 0.22 -0.61 -0.16 -0.05 0.13 0.04 0.00 0.01 0.00 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 0.03 -0.11 -0.03 0.17 -0.59 -0.14 0.00 -0.01 0.00 19 1 -0.56 -0.43 0.07 0.11 0.08 -0.01 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.3574 2781.2634 2789.7600 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8986 4.8099 4.8372 IR Inten -- 153.5661 176.4928 145.1153 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 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 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.06 0.04 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 0.03 0.00 -0.01 0.29 0.00 -0.12 0.56 0.00 -0.22 8 1 0.16 -0.09 -0.34 0.01 -0.01 -0.02 -0.02 0.01 0.05 9 1 0.02 -0.06 -0.02 0.00 0.01 0.00 -0.01 0.04 0.01 10 6 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.03 -0.05 0.01 11 6 -0.01 0.00 0.00 0.05 -0.02 -0.02 -0.03 0.01 0.01 12 1 -0.02 0.05 0.02 -0.01 0.03 0.01 0.01 -0.02 -0.01 13 1 0.08 0.76 -0.49 0.01 0.06 -0.04 -0.01 -0.06 0.04 14 1 0.02 -0.07 -0.02 -0.17 0.59 0.15 0.09 -0.31 -0.08 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 -0.01 0.03 0.01 -0.11 0.32 0.09 -0.21 0.58 0.16 19 1 0.06 0.05 -0.01 -0.45 -0.39 0.05 0.25 0.21 -0.03 ------------------- - 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 -- 1083.810241841.481022089.15274 X 0.99940 0.01031 -0.03311 Y -0.01006 0.99992 0.00783 Z 0.03318 -0.00749 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07992 0.04703 0.04146 Rotational constants (GHZ): 1.66518 0.98005 0.86386 Zero-point vibrational energy 353086.4 (Joules/Mol) 84.38967 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.51 165.10 249.05 312.40 415.12 (Kelvin) 432.20 502.22 521.29 567.40 641.27 676.76 762.19 805.72 877.05 885.41 905.70 1006.55 1083.12 1179.29 1210.17 1237.83 1338.22 1363.68 1388.97 1477.95 1482.38 1498.89 1538.70 1549.22 1562.89 1604.85 1649.71 1715.61 1724.06 1769.70 1817.06 1886.64 1889.99 1914.55 1942.63 2495.28 2576.57 2596.95 3893.82 3913.40 3918.93 3926.34 3965.92 3990.24 4001.61 4013.84 Zero-point correction= 0.134484 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099698 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065610 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.982 95.393 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.021 24.316 Vibration 1 0.597 1.973 4.408 Vibration 2 0.608 1.937 3.187 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.737 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.012 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138765D-45 -45.857719 -105.591301 Total V=0 0.100061D+17 16.000264 36.841970 Vib (Bot) 0.221756D-59 -59.654125 -137.358700 Vib (Bot) 1 0.335611D+01 0.525836 1.210782 Vib (Bot) 2 0.178298D+01 0.251147 0.578288 Vib (Bot) 3 0.116305D+01 0.065600 0.151049 Vib (Bot) 4 0.912075D+00 -0.039969 -0.092033 Vib (Bot) 5 0.663326D+00 -0.178273 -0.410488 Vib (Bot) 6 0.632945D+00 -0.198634 -0.457372 Vib (Bot) 7 0.528877D+00 -0.276645 -0.636999 Vib (Bot) 8 0.505105D+00 -0.296618 -0.682988 Vib (Bot) 9 0.453817D+00 -0.343119 -0.790061 Vib (Bot) 10 0.386091D+00 -0.413310 -0.951683 Vib (Bot) 11 0.358484D+00 -0.445530 -1.025872 Vib (Bot) 12 0.301965D+00 -0.520044 -1.197445 Vib (Bot) 13 0.277537D+00 -0.556679 -1.281801 Vib (Bot) 14 0.242537D+00 -0.615222 -1.416601 Vib (Bot) 15 0.238793D+00 -0.621979 -1.432159 Vib (V=0) 0.159904D+03 2.203859 5.074572 Vib (V=0) 1 0.389315D+01 0.590301 1.359218 Vib (V=0) 2 0.235176D+01 0.371394 0.855165 Vib (V=0) 3 0.176598D+01 0.246985 0.568703 Vib (V=0) 4 0.154014D+01 0.187559 0.431870 Vib (V=0) 5 0.133066D+01 0.124068 0.285678 Vib (V=0) 6 0.130661D+01 0.116146 0.267436 Vib (V=0) 7 0.122781D+01 0.089132 0.205234 Vib (V=0) 8 0.121073D+01 0.083046 0.191220 Vib (V=0) 9 0.117524D+01 0.070127 0.161473 Vib (V=0) 10 0.113172D+01 0.053738 0.123736 Vib (V=0) 11 0.111523D+01 0.047365 0.109063 Vib (V=0) 12 0.108411D+01 0.035073 0.080758 Vib (V=0) 13 0.107186D+01 0.030139 0.069398 Vib (V=0) 14 0.105572D+01 0.023549 0.054223 Vib (V=0) 15 0.105410D+01 0.022880 0.052683 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730957D+06 5.863892 13.502110 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005758 0.000017862 -0.000012828 2 6 0.000003577 -0.000006653 0.000028499 3 6 0.000000491 -0.000004683 -0.000006049 4 6 -0.000001639 -0.000003752 -0.000004733 5 6 0.000018998 0.000011598 0.000011792 6 6 -0.000010317 -0.000009794 -0.000004549 7 1 -0.000000933 0.000001191 -0.000002398 8 1 -0.000003249 -0.000002488 0.000002381 9 1 -0.000000450 -0.000000571 -0.000002502 10 6 0.000006251 0.000001810 0.000005010 11 6 -0.000006109 0.000001863 -0.000003738 12 1 0.000001476 -0.000000646 -0.000002716 13 1 0.000000700 0.000002443 -0.000000763 14 1 0.000000812 -0.000000903 0.000003313 15 8 -0.000017092 0.000001951 -0.000000981 16 16 -0.000019586 -0.000014881 -0.000003543 17 8 0.000022966 0.000004465 -0.000007311 18 1 -0.000001416 0.000001923 -0.000000730 19 1 -0.000000238 -0.000000736 0.000001845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028499 RMS 0.000008436 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024507 RMS 0.000003862 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00237 0.00776 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02932 Eigenvalues --- 0.03438 0.03847 0.04408 0.04495 0.04932 Eigenvalues --- 0.05571 0.05672 0.08164 0.08477 0.08556 Eigenvalues --- 0.08651 0.09526 0.09725 0.09956 0.10556 Eigenvalues --- 0.10640 0.10684 0.13682 0.14406 0.14871 Eigenvalues --- 0.15879 0.16368 0.19899 0.25076 0.25900 Eigenvalues --- 0.26171 0.26821 0.26904 0.27140 0.27828 Eigenvalues --- 0.28046 0.28222 0.30538 0.32658 0.34454 Eigenvalues --- 0.36092 0.43422 0.48653 0.64705 0.77177 Eigenvalues --- 0.78154 Angle between quadratic step and forces= 60.64 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007221 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82305 -0.00001 0.00000 -0.00008 -0.00008 2.82298 R2 2.53822 0.00000 0.00000 0.00002 0.00002 2.53823 R3 2.04809 0.00000 0.00000 0.00002 0.00002 2.04811 R4 2.84729 0.00000 0.00000 0.00000 0.00000 2.84728 R5 2.08747 0.00000 0.00000 -0.00002 -0.00002 2.08746 R6 3.55429 0.00001 0.00000 0.00015 0.00015 3.55444 R7 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R8 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R9 2.89139 -0.00001 0.00000 -0.00004 -0.00004 2.89135 R10 2.51881 -0.00001 0.00000 0.00000 0.00000 2.51880 R11 2.84938 0.00000 0.00000 -0.00002 -0.00002 2.84936 R12 2.09381 0.00000 0.00000 0.00001 0.00001 2.09383 R13 2.73368 0.00001 0.00000 0.00006 0.00006 2.73373 R14 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R15 2.04234 0.00000 0.00000 0.00000 0.00000 2.04233 R16 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R17 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R18 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R19 3.20678 -0.00001 0.00000 -0.00006 -0.00006 3.20672 R20 2.75200 -0.00002 0.00000 -0.00005 -0.00005 2.75194 A1 2.02695 0.00000 0.00000 0.00003 0.00003 2.02699 A2 2.06980 0.00000 0.00000 0.00003 0.00003 2.06983 A3 2.18574 0.00000 0.00000 -0.00006 -0.00006 2.18568 A4 1.94056 0.00000 0.00000 0.00007 0.00007 1.94064 A5 1.97855 0.00000 0.00000 0.00005 0.00005 1.97860 A6 1.82084 0.00000 0.00000 -0.00005 -0.00005 1.82079 A7 1.98303 0.00000 0.00000 0.00002 0.00002 1.98305 A8 1.79848 0.00000 0.00000 -0.00009 -0.00009 1.79838 A9 1.92657 0.00000 0.00000 -0.00003 -0.00003 1.92654 A10 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A11 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A12 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A13 1.95362 0.00000 0.00000 0.00002 0.00002 1.95365 A14 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A15 2.13657 0.00000 0.00000 -0.00002 -0.00002 2.13655 A16 1.89156 0.00000 0.00000 0.00008 0.00008 1.89165 A17 1.99797 0.00000 0.00000 -0.00003 -0.00003 1.99794 A18 1.85252 0.00000 0.00000 0.00004 0.00004 1.85256 A19 2.00652 0.00000 0.00000 0.00002 0.00002 2.00654 A20 1.90246 0.00000 0.00000 -0.00011 -0.00011 1.90235 A21 1.80290 0.00000 0.00000 -0.00003 -0.00003 1.80287 A22 2.00911 0.00000 0.00000 -0.00002 -0.00002 2.00909 A23 2.19467 0.00000 0.00000 0.00000 0.00000 2.19467 A24 2.07900 0.00000 0.00000 0.00002 0.00002 2.07902 A25 2.15425 0.00000 0.00000 0.00001 0.00001 2.15426 A26 2.15885 0.00000 0.00000 -0.00001 -0.00001 2.15884 A27 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A28 2.15402 0.00000 0.00000 0.00000 0.00000 2.15403 A29 2.15697 0.00000 0.00000 -0.00001 -0.00001 2.15696 A30 1.97219 0.00000 0.00000 0.00000 0.00000 1.97219 A31 2.04356 0.00000 0.00000 -0.00003 -0.00003 2.04353 A32 1.68746 0.00000 0.00000 0.00003 0.00003 1.68749 A33 1.86133 0.00000 0.00000 -0.00002 -0.00002 1.86131 A34 1.94734 0.00000 0.00000 0.00002 0.00002 1.94737 D1 -0.88466 0.00000 0.00000 0.00007 0.00007 -0.88459 D2 3.13908 0.00000 0.00000 -0.00007 -0.00007 3.13901 D3 1.04247 0.00000 0.00000 -0.00003 -0.00003 1.04244 D4 2.29474 0.00000 0.00000 0.00016 0.00016 2.29490 D5 0.03529 0.00000 0.00000 0.00002 0.00002 0.03532 D6 -2.06131 0.00000 0.00000 0.00006 0.00006 -2.06125 D7 0.00165 0.00000 0.00000 0.00003 0.00003 0.00167 D8 -3.10904 0.00000 0.00000 0.00002 0.00002 -3.10901 D9 3.10259 0.00000 0.00000 -0.00007 -0.00007 3.10252 D10 -0.00809 0.00000 0.00000 -0.00007 -0.00007 -0.00817 D11 0.78912 0.00000 0.00000 -0.00008 -0.00008 0.78904 D12 -2.36460 0.00000 0.00000 -0.00008 -0.00008 -2.36468 D13 3.04620 0.00000 0.00000 0.00007 0.00007 3.04627 D14 -0.10753 0.00000 0.00000 0.00008 0.00008 -0.10745 D15 -1.15232 0.00000 0.00000 -0.00001 -0.00001 -1.15234 D16 1.97714 0.00000 0.00000 -0.00001 -0.00001 1.97713 D17 -1.00790 0.00000 0.00000 0.00010 0.00010 -1.00780 D18 0.99796 0.00000 0.00000 0.00013 0.00013 0.99809 D19 1.02079 0.00000 0.00000 0.00013 0.00013 1.02091 D20 3.02664 0.00000 0.00000 0.00016 0.00016 3.02680 D21 -3.13908 0.00000 0.00000 0.00008 0.00008 -3.13900 D22 -1.13322 0.00000 0.00000 0.00011 0.00011 -1.13311 D23 0.10878 0.00000 0.00000 0.00000 0.00000 0.10879 D24 -3.02501 0.00000 0.00000 0.00008 0.00008 -3.02493 D25 -3.02034 0.00000 0.00000 0.00000 0.00000 -3.02035 D26 0.12905 0.00000 0.00000 0.00007 0.00007 0.12912 D27 -3.12998 0.00000 0.00000 0.00008 0.00008 -3.12989 D28 0.01954 0.00000 0.00000 0.00000 0.00000 0.01953 D29 -0.00203 0.00000 0.00000 0.00009 0.00009 -0.00194 D30 -3.13570 0.00000 0.00000 0.00000 0.00000 -3.13570 D31 -0.94720 0.00000 0.00000 0.00008 0.00008 -0.94712 D32 3.07082 0.00000 0.00000 0.00000 0.00000 3.07082 D33 1.09412 0.00000 0.00000 0.00002 0.00002 1.09414 D34 2.18689 0.00000 0.00000 0.00001 0.00001 2.18690 D35 -0.07828 0.00000 0.00000 -0.00007 -0.00007 -0.07835 D36 -2.05498 0.00000 0.00000 -0.00005 -0.00005 -2.05503 D37 -3.13962 0.00000 0.00000 -0.00012 -0.00012 -3.13974 D38 0.00110 0.00000 0.00000 -0.00003 -0.00003 0.00107 D39 0.01055 0.00000 0.00000 -0.00004 -0.00004 0.01050 D40 -3.13192 0.00000 0.00000 0.00005 0.00005 -3.13187 D41 0.91329 0.00000 0.00000 -0.00010 -0.00010 0.91319 D42 -2.25702 0.00000 0.00000 -0.00010 -0.00010 -2.25712 D43 -3.10949 0.00000 0.00000 -0.00005 -0.00005 -3.10953 D44 0.00339 0.00000 0.00000 -0.00005 -0.00005 0.00335 D45 -1.09565 -0.00001 0.00000 -0.00014 -0.00014 -1.09579 D46 2.01723 0.00000 0.00000 -0.00014 -0.00014 2.01709 D47 -1.10931 0.00000 0.00000 0.00015 0.00015 -1.10916 D48 0.92470 0.00000 0.00000 0.00022 0.00022 0.92492 D49 3.06605 0.00000 0.00000 0.00017 0.00017 3.06622 D50 0.06847 0.00000 0.00000 -0.00019 -0.00019 0.06828 D51 -1.86684 0.00000 0.00000 -0.00019 -0.00019 -1.86703 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000303 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-7.270238D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5067 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1046 -DE/DX = 0.0 ! ! R6 R(2,16) 1.8808 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4854 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3359 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5301 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3329 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5078 -DE/DX = 0.0 ! ! R12 R(5,12) 1.108 -DE/DX = 0.0 ! ! R13 R(5,15) 1.4466 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0799 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0808 -DE/DX = 0.0 ! ! R16 R(10,18) 1.0798 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0814 -DE/DX = 0.0 ! ! R18 R(11,19) 1.0816 -DE/DX = 0.0 ! ! R19 R(15,16) 1.697 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4563 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1358 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.5908 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.2338 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.1861 -DE/DX = 0.0 ! ! A5 A(1,2,9) 113.3623 -DE/DX = 0.0 ! ! A6 A(1,2,16) 104.3265 -DE/DX = 0.0 ! ! A7 A(3,2,9) 113.6192 -DE/DX = 0.0 ! ! A8 A(3,2,16) 103.0452 -DE/DX = 0.0 ! ! A9 A(9,2,16) 110.3841 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.6318 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.5185 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.8457 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.9343 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.6478 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.4163 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.3785 -DE/DX = 0.0 ! ! A17 A(4,5,12) 114.475 -DE/DX = 0.0 ! ! A18 A(4,5,15) 106.1415 -DE/DX = 0.0 ! ! A19 A(6,5,12) 114.9652 -DE/DX = 0.0 ! ! A20 A(6,5,15) 109.0028 -DE/DX = 0.0 ! ! A21 A(12,5,15) 103.2986 -DE/DX = 0.0 ! ! A22 A(1,6,5) 115.1134 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.7454 -DE/DX = 0.0 ! ! A24 A(5,6,13) 119.1182 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.4292 -DE/DX = 0.0 ! ! A26 A(3,10,18) 123.6929 -DE/DX = 0.0 ! ! A27 A(7,10,18) 112.8765 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.4164 -DE/DX = 0.0 ! ! A29 A(4,11,19) 123.5851 -DE/DX = 0.0 ! ! A30 A(14,11,19) 112.9984 -DE/DX = 0.0 ! ! A31 A(5,15,16) 117.0874 -DE/DX = 0.0 ! ! A32 A(2,16,15) 96.6843 -DE/DX = 0.0 ! ! A33 A(2,16,17) 106.6462 -DE/DX = 0.0 ! ! A34 A(15,16,17) 111.5745 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -50.6873 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8558 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) 59.7291 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 131.4791 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 2.0221 -DE/DX = 0.0 ! ! D6 D(8,1,2,16) -118.1046 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0943 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -178.1348 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 177.7654 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -0.4637 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 45.2134 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -135.4818 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 174.5344 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -6.1608 -DE/DX = 0.0 ! ! D15 D(16,2,3,4) -66.0232 -DE/DX = 0.0 ! ! D16 D(16,2,3,10) 113.2816 -DE/DX = 0.0 ! ! D17 D(1,2,16,15) -57.7482 -DE/DX = 0.0 ! ! D18 D(1,2,16,17) 57.1788 -DE/DX = 0.0 ! ! D19 D(3,2,16,15) 58.4867 -DE/DX = 0.0 ! ! D20 D(3,2,16,17) 173.4137 -DE/DX = 0.0 ! ! D21 D(9,2,16,15) -179.8558 -DE/DX = 0.0 ! ! D22 D(9,2,16,17) -64.9288 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 6.2329 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) -173.3203 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -173.0529 -DE/DX = 0.0 ! ! D26 D(10,3,4,11) 7.394 -DE/DX = 0.0 ! ! D27 D(2,3,10,7) -179.3344 -DE/DX = 0.0 ! ! D28 D(2,3,10,18) 1.1193 -DE/DX = 0.0 ! ! D29 D(4,3,10,7) -0.1163 -DE/DX = 0.0 ! ! D30 D(4,3,10,18) -179.6625 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -54.2705 -DE/DX = 0.0 ! ! D32 D(3,4,5,12) 175.9453 -DE/DX = 0.0 ! ! D33 D(3,4,5,15) 62.6885 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) 125.2994 -DE/DX = 0.0 ! ! D35 D(11,4,5,12) -4.4849 -DE/DX = 0.0 ! ! D36 D(11,4,5,15) -117.7416 -DE/DX = 0.0 ! ! D37 D(3,4,11,14) -179.8867 -DE/DX = 0.0 ! ! D38 D(3,4,11,19) 0.0629 -DE/DX = 0.0 ! ! D39 D(5,4,11,14) 0.6043 -DE/DX = 0.0 ! ! D40 D(5,4,11,19) -179.446 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) 52.3277 -DE/DX = 0.0 ! ! D42 D(4,5,6,13) -129.3175 -DE/DX = 0.0 ! ! D43 D(12,5,6,1) -178.1604 -DE/DX = 0.0 ! ! D44 D(12,5,6,13) 0.1944 -DE/DX = 0.0 ! ! D45 D(15,5,6,1) -62.7759 -DE/DX = 0.0 ! ! D46 D(15,5,6,13) 115.5789 -DE/DX = 0.0 ! ! D47 D(4,5,15,16) -63.5586 -DE/DX = 0.0 ! ! D48 D(6,5,15,16) 52.9814 -DE/DX = 0.0 ! ! D49 D(12,5,15,16) 175.6715 -DE/DX = 0.0 ! ! D50 D(5,15,16,2) 3.9229 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 13 16:20:34 2018.