Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9108. 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 22-Feb-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\product-min-j mol-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 -3.22584 0.32488 -0.16173 C -2.16021 1.20731 0.02878 C -0.8658 0.71342 0.23129 C -0.63459 -0.67663 0.24081 C -1.71015 -1.55631 0.036 C -2.99822 -1.05589 -0.16221 H 0.71772 1.64079 1.411 H -4.23193 0.7112 -0.31477 H -2.33723 2.28222 0.01629 C 0.3051 1.64243 0.38404 C 0.73123 -1.1973 0.48951 H -1.54187 -2.63153 0.03745 H -3.82903 -1.74313 -0.31733 H 0.83473 -2.2667 0.22879 S 2.01545 -0.27017 -0.45224 O 1.32446 1.25995 -0.54716 O 3.15641 -0.24172 0.4645 H 0.9729 -1.14757 1.57381 H 0.08035 2.68666 0.08689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3966 estimate D2E/DX2 ! ! R2 R(1,6) 1.3994 estimate D2E/DX2 ! ! R3 R(1,8) 1.0885 estimate D2E/DX2 ! ! R4 R(2,3) 1.4002 estimate D2E/DX2 ! ! R5 R(2,9) 1.0895 estimate D2E/DX2 ! ! R6 R(3,4) 1.4092 estimate D2E/DX2 ! ! R7 R(3,10) 1.5025 estimate D2E/DX2 ! ! R8 R(4,5) 1.4045 estimate D2E/DX2 ! ! R9 R(4,11) 1.4827 estimate D2E/DX2 ! ! R10 R(5,6) 1.396 estimate D2E/DX2 ! ! R11 R(5,12) 1.0883 estimate D2E/DX2 ! ! R12 R(6,13) 1.0893 estimate D2E/DX2 ! ! R13 R(7,10) 1.1068 estimate D2E/DX2 ! ! R14 R(10,16) 1.4327 estimate D2E/DX2 ! ! R15 R(10,19) 1.1087 estimate D2E/DX2 ! ! R16 R(11,14) 1.1056 estimate D2E/DX2 ! ! R17 R(11,15) 1.8427 estimate D2E/DX2 ! ! R18 R(11,18) 1.112 estimate D2E/DX2 ! ! R19 R(15,16) 1.6816 estimate D2E/DX2 ! ! R20 R(15,17) 1.4639 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.958 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0109 estimate D2E/DX2 ! ! A3 A(6,1,8) 120.0304 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1481 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8585 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.9931 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0403 estimate D2E/DX2 ! ! A8 A(2,3,10) 121.1348 estimate D2E/DX2 ! ! A9 A(4,3,10) 118.7759 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.4194 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.9119 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.6599 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.1839 estimate D2E/DX2 ! ! A14 A(4,5,12) 120.0126 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.8025 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.246 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.8999 estimate D2E/DX2 ! ! A18 A(5,6,13) 119.8541 estimate D2E/DX2 ! ! A19 A(3,10,7) 112.5795 estimate D2E/DX2 ! ! A20 A(3,10,16) 108.8648 estimate D2E/DX2 ! ! A21 A(3,10,19) 113.3999 estimate D2E/DX2 ! ! A22 A(7,10,16) 109.722 estimate D2E/DX2 ! ! A23 A(7,10,19) 109.006 estimate D2E/DX2 ! ! A24 A(16,10,19) 102.7953 estimate D2E/DX2 ! ! A25 A(4,11,14) 112.7278 estimate D2E/DX2 ! ! A26 A(4,11,15) 112.3069 estimate D2E/DX2 ! ! A27 A(4,11,18) 110.3672 estimate D2E/DX2 ! ! A28 A(14,11,15) 107.5119 estimate D2E/DX2 ! ! A29 A(14,11,18) 104.6467 estimate D2E/DX2 ! ! A30 A(15,11,18) 108.9273 estimate D2E/DX2 ! ! A31 A(11,15,16) 101.5538 estimate D2E/DX2 ! ! A32 A(11,15,17) 103.4682 estimate D2E/DX2 ! ! A33 A(16,15,17) 109.7507 estimate D2E/DX2 ! ! A34 A(10,16,15) 119.9078 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.5692 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.2276 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.7409 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.4623 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.4246 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.6043 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.8856 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0855 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.1212 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 177.545 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.6753 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -2.2516 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.4686 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -178.4602 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -177.0156 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 4.0556 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 110.8158 estimate D2E/DX2 ! ! D18 D(2,3,10,16) -127.2932 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -13.5351 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -71.7286 estimate D2E/DX2 ! ! D21 D(4,3,10,16) 50.1624 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 163.9205 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.6139 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.7547 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 178.3067 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -1.3247 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -165.8557 estimate D2E/DX2 ! ! D28 D(3,4,11,15) -44.2226 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 77.5331 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 15.229 estimate D2E/DX2 ! ! D31 D(5,4,11,15) 136.8621 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -101.3822 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.1702 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.8009 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.8024 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.1687 estimate D2E/DX2 ! ! D37 D(3,10,16,15) -60.9835 estimate D2E/DX2 ! ! D38 D(7,10,16,15) 62.6265 estimate D2E/DX2 ! ! D39 D(19,10,16,15) 178.4873 estimate D2E/DX2 ! ! D40 D(4,11,15,16) 30.1811 estimate D2E/DX2 ! ! D41 D(4,11,15,17) 143.9864 estimate D2E/DX2 ! ! D42 D(14,11,15,16) 154.7468 estimate D2E/DX2 ! ! D43 D(14,11,15,17) -91.4479 estimate D2E/DX2 ! ! D44 D(18,11,15,16) -92.3921 estimate D2E/DX2 ! ! D45 D(18,11,15,17) 21.4132 estimate D2E/DX2 ! ! D46 D(11,15,16,10) 20.8629 estimate D2E/DX2 ! ! D47 D(17,15,16,10) -88.1621 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.225835 0.324883 -0.161729 2 6 0 -2.160211 1.207309 0.028782 3 6 0 -0.865795 0.713415 0.231290 4 6 0 -0.634592 -0.676626 0.240813 5 6 0 -1.710149 -1.556305 0.035996 6 6 0 -2.998222 -1.055889 -0.162214 7 1 0 0.717716 1.640789 1.411001 8 1 0 -4.231932 0.711204 -0.314766 9 1 0 -2.337225 2.282219 0.016290 10 6 0 0.305098 1.642431 0.384043 11 6 0 0.731232 -1.197301 0.489507 12 1 0 -1.541867 -2.631527 0.037445 13 1 0 -3.829033 -1.743125 -0.317330 14 1 0 0.834730 -2.266697 0.228786 15 16 0 2.015446 -0.270169 -0.452242 16 8 0 1.324457 1.259953 -0.547159 17 8 0 3.156412 -0.241718 0.464498 18 1 0 0.972899 -1.147572 1.573805 19 1 0 0.080353 2.686658 0.086889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396612 0.000000 3 C 2.423883 1.400162 0.000000 4 C 2.807063 2.433451 1.409170 0.000000 5 C 2.423895 2.800030 2.429548 1.404496 0.000000 6 C 1.399407 2.420910 2.798665 2.427554 1.396007 7 H 4.444849 3.221940 2.181570 2.927198 4.243416 8 H 1.088529 2.157817 3.410141 3.895587 3.409402 9 H 2.156961 1.089459 2.161591 3.421130 3.889457 10 C 3.808056 2.528496 1.502463 2.506304 3.796613 11 C 4.289468 3.788781 2.503599 1.482709 2.508963 12 H 3.408193 3.888327 3.418082 2.164750 1.088312 13 H 2.159795 3.407319 3.887975 3.413707 2.156249 14 H 4.832906 4.591121 3.431160 2.165035 2.649195 15 S 5.282945 4.455383 3.120289 2.769158 3.971471 16 O 4.661338 3.532335 2.387863 2.865155 4.180934 17 O 6.437878 5.527749 4.140630 3.822420 5.059167 18 H 4.775936 4.212949 2.940479 2.140721 3.119402 19 H 4.070709 2.685512 2.193111 3.441877 4.605564 6 7 8 9 10 6 C 0.000000 7 H 4.853377 0.000000 8 H 2.160539 5.323666 0.000000 9 H 3.407601 3.418964 2.483465 0.000000 10 C 4.300145 1.106752 4.684032 2.743436 0.000000 11 C 3.788610 2.983972 5.377940 4.663306 2.873463 12 H 2.154871 5.024446 4.305154 4.977745 4.668846 13 H 1.089312 5.925448 2.487180 4.305832 5.389337 14 H 4.038621 4.084088 5.902068 5.549693 3.947898 15 S 5.083143 2.967750 6.325482 5.067539 2.698648 16 O 4.919030 2.085081 5.588255 3.843230 1.432662 17 O 6.239805 3.222877 7.490190 6.062276 3.418550 18 H 4.334971 2.804743 5.840549 5.014603 3.105738 19 H 4.852457 1.803703 4.760205 2.452191 1.108702 11 12 13 14 15 11 C 0.000000 12 H 2.725499 0.000000 13 H 4.663146 2.479164 0.000000 14 H 1.105575 2.412038 4.724728 0.000000 15 S 1.842735 4.297706 6.028742 2.417439 0.000000 16 O 2.732158 4.868387 5.969067 3.644061 1.681591 17 O 2.606772 5.288420 7.187623 3.089710 1.463907 18 H 1.112015 3.299481 5.195154 1.755166 2.441640 19 H 3.958647 5.560318 5.921965 5.012479 3.574643 16 17 18 19 16 O 0.000000 17 O 2.575757 0.000000 18 H 3.227733 2.611295 0.000000 19 H 1.996321 4.263814 4.208192 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 -3.162095 0.438691 -0.139467 2 6 0 -2.066202 1.278116 0.072449 3 6 0 -0.787641 0.734790 0.247191 4 6 0 -0.603042 -0.661659 0.207052 5 6 0 -1.708872 -1.497515 -0.018985 6 6 0 -2.980844 -0.948034 -0.189259 7 1 0 0.834360 1.567677 1.444963 8 1 0 -4.155756 0.863280 -0.270841 9 1 0 -2.207215 2.358100 0.098349 10 6 0 0.414751 1.618561 0.422105 11 6 0 0.746316 -1.235705 0.426442 12 1 0 -1.576675 -2.577139 -0.055859 13 1 0 -3.835277 -1.601517 -0.361034 14 1 0 0.812102 -2.298285 0.128296 15 16 0 2.054133 -0.319703 -0.493462 16 8 0 1.414101 1.234893 -0.530061 17 8 0 3.201889 -0.360905 0.414274 18 1 0 0.997200 -1.231584 1.509779 19 1 0 0.222988 2.679334 0.162860 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4186683 0.6905457 0.5684752 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.975493766466 0.829006457185 -0.263554796142 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.904555038448 2.415288715366 0.136908960244 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.488426310694 1.388552292975 0.467122651976 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.139584074506 -1.250355006822 0.391272074752 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.229300510875 -2.829893156415 -0.035876119444 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.632979482077 -1.791525315750 -0.357648320484 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.576712325581 2.962480723868 2.730583834320 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.853239810994 1.631362009730 -0.511816199291 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 -4.171031226139 4.456163221799 0.185851770773 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 0.783766632235 3.058637696137 0.797662497757 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 1.410332240610 -2.335144220443 0.805858934588 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 -2.979483569064 -4.870086342978 -0.105558326166 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.247622670280 -3.026429056584 -0.682255790294 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 1.534649809764 -4.343129283895 0.242444225191 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 S15 Shell 15 SPD 6 bf 39 - 47 3.881749190111 -0.604150274929 -0.932507508721 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 O16 Shell 16 SP 6 bf 48 - 51 2.672263268722 2.333609636533 -1.001669186099 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 O17 Shell 17 SP 6 bf 52 - 55 6.050692749151 -0.682011371554 0.782865077873 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.884435448911 -2.327356086181 2.853068245959 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 0.421386368784 5.063208319869 0.307759945371 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0667844998 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) = -0.788714439642E-01 A.U. after 21 cycles NFock= 20 Conv=0.83D-08 -V/T= 0.9977 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71687 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54452 -0.53554 -0.52747 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47644 -0.46801 -0.45627 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36631 -0.35907 -0.32605 Alpha virt. eigenvalues -- -0.00519 -0.00221 0.01035 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11277 0.12338 0.13329 0.15699 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20428 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21779 0.22141 Alpha virt. eigenvalues -- 0.23000 0.23415 0.26620 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 1 1 C 1S 0.02881 0.30163 -0.21276 -0.33313 0.10968 2 1PX 0.01752 0.11330 -0.04744 -0.04895 -0.05334 3 1PY -0.00498 -0.04305 0.04328 -0.01814 -0.15362 4 1PZ 0.00216 0.01492 -0.00568 -0.00780 -0.01728 5 2 C 1S 0.04815 0.32924 -0.11854 -0.29846 -0.26226 6 1PX 0.02323 0.03696 0.06250 0.06751 -0.14750 7 1PY -0.01915 -0.11789 0.06661 0.03248 -0.03025 8 1PZ 0.00124 -0.00076 0.00871 0.01386 -0.02763 9 3 C 1S 0.13836 0.38674 0.06259 -0.00690 -0.39686 10 1PX 0.04568 -0.06100 0.15192 0.11128 -0.00367 11 1PY -0.02792 -0.06367 0.06642 -0.16756 -0.10360 12 1PZ -0.00255 -0.01724 0.00571 0.01740 -0.01844 13 4 C 1S 0.16180 0.36636 -0.05406 0.40521 -0.03684 14 1PX 0.04839 -0.09411 0.09509 0.10377 -0.07479 15 1PY 0.02251 0.06067 0.05189 -0.10687 -0.16874 16 1PZ 0.00185 -0.01199 0.01065 0.01592 -0.02847 17 5 C 1S 0.06073 0.31983 -0.18966 0.18542 0.29811 18 1PX 0.02554 -0.00047 0.04192 0.16790 -0.10226 19 1PY 0.02486 0.12437 -0.05125 -0.00263 0.00485 20 1PZ 0.00450 0.00712 0.00217 0.02796 -0.01730 21 6 C 1S 0.03083 0.30218 -0.22922 -0.15383 0.35748 22 1PX 0.01766 0.09683 -0.04773 0.06046 0.04627 23 1PY 0.00772 0.06941 -0.04221 -0.11346 -0.02788 24 1PZ 0.00307 0.01923 -0.01023 0.00359 0.00554 25 7 H 1S 0.06925 0.06544 0.13100 -0.02713 -0.11041 26 8 H 1S 0.00589 0.08463 -0.06889 -0.13344 0.04511 27 9 H 1S 0.01416 0.09823 -0.02469 -0.12507 -0.12708 28 10 C 1S 0.15807 0.18676 0.35684 -0.09998 -0.26154 29 1PX 0.04324 -0.04694 0.10974 -0.03402 0.18840 30 1PY -0.07043 -0.05136 -0.06274 -0.03294 0.00347 31 1PZ -0.03865 -0.02783 -0.10838 0.04599 -0.06763 32 11 C 1S 0.23486 0.08871 -0.00197 0.43909 -0.02211 33 1PX 0.04807 -0.10045 -0.01276 -0.11234 0.00022 34 1PY 0.07128 0.02478 0.03133 0.01361 -0.02598 35 1PZ -0.03119 -0.00378 -0.00085 -0.01423 -0.01594 36 12 H 1S 0.02073 0.09268 -0.06097 0.09866 0.12771 37 13 H 1S 0.00656 0.08521 -0.07513 -0.05973 0.15281 38 14 H 1S 0.08055 0.03124 -0.01728 0.19317 0.00580 39 15 S 1S 0.57437 -0.15512 -0.07983 0.02131 0.06550 40 1PX 0.07170 -0.12564 -0.19021 -0.13913 -0.07445 41 1PY 0.05974 0.00895 0.12899 -0.10041 0.12318 42 1PZ 0.23091 -0.07335 -0.07936 0.00421 -0.04559 43 1D 0 -0.01033 -0.00219 -0.01193 -0.00179 -0.01380 44 1D+1 0.04493 -0.02887 -0.03580 -0.02806 -0.00938 45 1D-1 -0.00797 0.00336 0.00620 -0.00723 -0.00092 46 1D+2 0.02840 -0.01397 -0.02907 -0.00170 -0.02537 47 1D-2 -0.00980 0.00138 -0.01288 0.01702 -0.01399 48 16 O 1S 0.31774 0.08618 0.59062 -0.22818 0.42037 49 1PX -0.00153 -0.07642 -0.13972 0.01518 0.07409 50 1PY -0.12364 0.02166 -0.01135 -0.02587 -0.08723 51 1PZ 0.08768 0.03632 0.14008 -0.03895 -0.01483 52 17 O 1S 0.47279 -0.25354 -0.32826 -0.18033 -0.13635 53 1PX -0.23053 0.09114 0.09273 0.02289 0.01861 54 1PY 0.01611 -0.00232 0.01628 -0.02173 0.02066 55 1PZ -0.14815 0.07374 0.08304 0.04212 0.01468 56 18 H 1S 0.09896 0.02961 -0.00320 0.17470 -0.01940 57 19 H 1S 0.04244 0.07005 0.12982 -0.06351 -0.12511 6 7 8 9 10 O O O O O Eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71687 1 1 C 1S -0.28152 0.25237 -0.13757 -0.21486 0.20194 2 1PX -0.03517 -0.12514 -0.02711 0.12414 -0.07232 3 1PY -0.14749 -0.12664 -0.21032 0.13569 0.16088 4 1PZ -0.01316 -0.02608 -0.01487 0.02624 -0.00024 5 2 C 1S -0.28278 -0.14751 -0.15912 0.29612 -0.08838 6 1PX 0.13762 -0.12726 0.20074 0.07586 -0.25644 7 1PY 0.02518 0.02429 -0.04843 0.17451 -0.01267 8 1PZ 0.02250 -0.01732 0.03225 0.02048 -0.03238 9 3 C 1S 0.06082 -0.17408 0.25675 -0.08906 -0.17725 10 1PX 0.13282 0.18335 0.07188 -0.15284 0.13969 11 1PY 0.02580 0.13280 -0.01074 0.31351 -0.07144 12 1PZ 0.02316 0.04217 0.02149 -0.00814 0.04296 13 4 C 1S 0.03629 -0.19469 -0.09652 -0.27787 0.12585 14 1PX -0.16233 0.19861 0.00244 -0.06807 -0.12729 15 1PY -0.00940 -0.07081 0.26417 -0.21018 -0.11526 16 1PZ -0.02005 0.03664 -0.00779 -0.03372 -0.05081 17 5 C 1S 0.32158 -0.12992 -0.10620 0.29633 0.15558 18 1PX -0.07392 -0.14234 -0.21251 -0.10415 0.21885 19 1PY -0.00094 -0.05813 0.04912 -0.17986 0.00892 20 1PZ -0.01013 -0.02393 -0.03725 -0.02996 0.02801 21 6 C 1S 0.17381 0.28159 0.23897 -0.00888 -0.21957 22 1PX 0.10729 -0.14774 -0.04874 0.15951 0.08252 23 1PY -0.16598 0.07251 -0.05631 -0.24044 0.11953 24 1PZ 0.00813 -0.01866 -0.01235 0.01051 0.01784 25 7 H 1S 0.13828 0.17869 0.00810 0.03657 0.21473 26 8 H 1S -0.13981 0.15257 -0.09411 -0.13354 0.17223 27 9 H 1S -0.12243 -0.04090 -0.11561 0.23103 -0.02775 28 10 C 1S 0.31614 0.32926 -0.01612 0.07256 0.21352 29 1PX -0.00070 0.02272 -0.18230 -0.05140 0.05788 30 1PY 0.03982 0.06795 -0.11717 0.11139 0.06487 31 1PZ 0.00538 0.05846 0.09854 0.03177 0.19053 32 11 C 1S -0.28640 0.31238 -0.14564 0.07590 -0.24473 33 1PX -0.05555 0.08792 0.14102 0.16006 -0.04928 34 1PY -0.01419 -0.04060 0.14325 -0.10425 0.12486 35 1PZ 0.02117 0.02605 -0.06542 -0.03027 -0.12447 36 12 H 1S 0.14054 -0.03236 -0.09215 0.23355 0.07975 37 13 H 1S 0.08577 0.16988 0.14991 0.00681 -0.18706 38 14 H 1S -0.12283 0.16056 -0.13168 0.10641 -0.16636 39 15 S 1S -0.20815 0.00454 0.34667 0.20732 0.26398 40 1PX 0.19769 -0.07303 -0.12414 -0.06902 -0.00261 41 1PY -0.02248 -0.17527 0.07641 -0.03444 0.07858 42 1PZ 0.02461 0.07026 -0.03675 -0.00273 -0.03212 43 1D 0 0.01542 0.01134 -0.01279 -0.00285 -0.00539 44 1D+1 0.03381 -0.02109 -0.01736 -0.01344 0.00242 45 1D-1 0.01241 -0.00376 -0.00401 -0.00722 0.01463 46 1D+2 0.02761 0.01450 -0.02148 -0.01443 -0.00335 47 1D-2 -0.00175 0.02551 -0.01194 0.00637 -0.00880 48 16 O 1S -0.08373 -0.24309 -0.18645 -0.04579 -0.21342 49 1PX -0.12540 -0.14192 0.11612 0.04448 0.06445 50 1PY 0.17185 0.11876 -0.27789 -0.04800 -0.13052 51 1PZ 0.09448 0.11668 -0.06992 -0.01423 0.10097 52 17 O 1S 0.31525 -0.07375 -0.32435 -0.21795 -0.23228 53 1PX 0.00607 -0.01694 -0.07908 -0.06251 -0.10078 54 1PY 0.00098 -0.04314 0.02465 -0.01174 0.04706 55 1PZ -0.02634 0.02773 -0.04609 -0.02818 -0.09752 56 18 H 1S -0.11967 0.16412 -0.08370 0.03768 -0.18889 57 19 H 1S 0.15460 0.16839 -0.06451 0.10069 0.10416 11 12 13 14 15 O O O O O Eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 1 1 C 1S -0.03843 -0.03726 0.04111 -0.18074 0.02874 2 1PX 0.26517 0.15830 -0.17706 0.04854 -0.25158 3 1PY -0.10418 -0.14067 -0.23739 -0.03070 0.11477 4 1PZ 0.02722 0.05746 -0.05484 0.00390 0.02311 5 2 C 1S -0.03858 0.00531 -0.09331 0.15712 -0.03795 6 1PX 0.02196 0.05175 0.26974 -0.03157 0.09107 7 1PY -0.25995 -0.11299 -0.00570 0.28852 -0.05114 8 1PZ -0.02917 0.08366 0.01465 0.00833 0.08679 9 3 C 1S -0.06810 -0.06450 0.06235 -0.17870 0.13573 10 1PX -0.18135 -0.15380 -0.10699 -0.11732 -0.11781 11 1PY -0.12232 0.03144 0.21153 -0.14942 -0.12631 12 1PZ -0.08366 0.16315 -0.06380 -0.02186 0.10425 13 4 C 1S -0.06682 -0.02995 0.05289 0.24021 -0.00069 14 1PX -0.20283 -0.05700 -0.09553 0.11240 -0.14558 15 1PY 0.07409 -0.08350 -0.21911 -0.03943 0.14484 16 1PZ -0.06864 0.14520 -0.09190 0.00676 0.18159 17 5 C 1S -0.03356 -0.06299 -0.04001 -0.15562 0.03949 18 1PX -0.04289 -0.01427 0.28513 0.01587 0.05064 19 1PY 0.25687 0.15134 0.05913 0.20952 -0.18665 20 1PZ -0.00861 0.07692 0.01942 0.01006 0.10816 21 6 C 1S -0.04050 0.03241 -0.00469 0.16902 -0.07554 22 1PX 0.23238 0.07040 -0.19027 -0.19242 -0.17183 23 1PY 0.16725 0.12528 0.21914 -0.15780 -0.13103 24 1PZ 0.03850 0.05537 -0.03265 -0.04177 0.03286 25 7 H 1S -0.02638 0.30172 -0.12076 0.04615 -0.00102 26 8 H 1S -0.20295 -0.15524 0.07098 -0.13242 0.20676 27 9 H 1S -0.18614 -0.07277 -0.06733 0.28575 -0.06266 28 10 C 1S 0.00199 0.08252 0.03514 -0.02652 -0.05990 29 1PX 0.21510 0.04223 -0.22893 0.20736 0.08363 30 1PY 0.12625 0.14227 0.26931 0.23073 0.03089 31 1PZ -0.12697 0.41096 -0.11752 0.02114 0.00697 32 11 C 1S 0.01644 0.08220 -0.01189 -0.02108 -0.03933 33 1PX 0.26022 -0.05458 -0.08201 -0.21044 0.10965 34 1PY -0.06260 -0.11499 -0.21990 0.20522 -0.03516 35 1PZ -0.04477 0.25847 -0.16703 -0.08417 0.36922 36 12 H 1S -0.18175 -0.13187 -0.03160 -0.22680 0.15308 37 13 H 1S -0.20695 -0.07683 0.01290 0.26178 0.10783 38 14 H 1S 0.05803 0.05870 0.15600 -0.14326 -0.05406 39 15 S 1S 0.12124 -0.11028 0.11819 0.06879 0.00581 40 1PX -0.00268 0.05912 0.10617 0.07575 0.25217 41 1PY -0.25135 0.26500 -0.01288 -0.02644 -0.04556 42 1PZ 0.08080 -0.01999 -0.15001 0.01185 0.07941 43 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19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.76050 42 1PZ 0.00000 1.06314 43 1D 0 0.00000 0.00000 0.08267 44 1D+1 0.00000 0.00000 0.00000 0.06927 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.02896 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 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 1D+2 0.06668 47 1D-2 0.00000 0.10860 48 16 O 1S 0.00000 0.00000 1.86895 49 1PX 0.00000 0.00000 0.00000 1.59221 50 1PY 0.00000 0.00000 0.00000 0.00000 1.50319 51 1PZ 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 1PZ 1.59780 52 17 O 1S 0.00000 1.88471 53 1PX 0.00000 0.00000 1.46033 54 1PY 0.00000 0.00000 0.00000 1.69504 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.65953 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 0.79209 57 19 H 1S 0.00000 0.84572 Gross orbital populations: 1 1 1 C 1S 1.10544 2 1PX 1.05210 3 1PY 0.99097 4 1PZ 1.01858 5 2 C 1S 1.10614 6 1PX 0.97010 7 1PY 1.06331 8 1PZ 0.98388 9 3 C 1S 1.10299 10 1PX 0.97856 11 1PY 0.98152 12 1PZ 1.03927 13 4 C 1S 1.08015 14 1PX 0.91934 15 1PY 0.94678 16 1PZ 0.96074 17 5 C 1S 1.10869 18 1PX 0.98508 19 1PY 1.07188 20 1PZ 1.04103 21 6 C 1S 1.10538 22 1PX 1.02330 23 1PY 1.00375 24 1PZ 0.97841 25 7 H 1S 0.86360 26 8 H 1S 0.84898 27 9 H 1S 0.85088 28 10 C 1S 1.09755 29 1PX 0.88349 30 1PY 1.05143 31 1PZ 0.98555 32 11 C 1S 1.13508 33 1PX 1.09464 34 1PY 1.17681 35 1PZ 1.20488 36 12 H 1S 0.84607 37 13 H 1S 0.85399 38 14 H 1S 0.81069 39 15 S 1S 1.84000 40 1PX 0.75957 41 1PY 0.76050 42 1PZ 1.06314 43 1D 0 0.08267 44 1D+1 0.06927 45 1D-1 0.02896 46 1D+2 0.06668 47 1D-2 0.10860 48 16 O 1S 1.86895 49 1PX 1.59221 50 1PY 1.50319 51 1PZ 1.59780 52 17 O 1S 1.88471 53 1PX 1.46033 54 1PY 1.69504 55 1PZ 1.65953 56 18 H 1S 0.79209 57 19 H 1S 0.84572 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167082 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.123437 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.102343 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.907014 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.206677 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.110839 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 0.863601 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848978 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850885 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.018028 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611402 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846068 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 0.853986 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.810689 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779398 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.562147 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.699616 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.792092 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.845719 Mulliken charges: 1 1 C -0.167082 2 C -0.123437 3 C -0.102343 4 C 0.092986 5 C -0.206677 6 C -0.110839 7 H 0.136399 8 H 0.151022 9 H 0.149115 10 C -0.018028 11 C -0.611402 12 H 0.153932 13 H 0.146014 14 H 0.189311 15 S 1.220602 16 O -0.562147 17 O -0.699616 18 H 0.207908 19 H 0.154281 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016060 2 C 0.025678 3 C -0.102343 4 C 0.092986 5 C -0.052745 6 C 0.035175 10 C 0.272653 11 C -0.214183 15 S 1.220602 16 O -0.562147 17 O -0.699616 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0870 Y= -0.8265 Z= -0.6329 Tot= 4.2174 N-N= 3.410667844998D+02 E-N=-6.103377996157D+02 KE=-3.436848017467D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.159762 -0.937889 2 O -1.112293 -1.079597 3 O -1.071541 -0.938544 4 O -1.004083 -0.990071 5 O -0.982658 -0.936465 6 O -0.916753 -0.876759 7 O -0.870834 -0.846039 8 O -0.806704 -0.727208 9 O -0.787762 -0.760766 10 O -0.716875 -0.689343 11 O -0.653528 -0.585868 12 O -0.621493 -0.559812 13 O -0.610647 -0.550946 14 O -0.586607 -0.584595 15 O -0.563173 -0.500548 16 O -0.544524 -0.497311 17 O -0.535538 -0.492251 18 O -0.527466 -0.491693 19 O -0.518536 -0.446857 20 O -0.494398 -0.437370 21 O -0.476435 -0.434498 22 O -0.468014 -0.421072 23 O -0.456270 -0.360008 24 O -0.448989 -0.416121 25 O -0.406938 -0.292099 26 O -0.399256 -0.282679 27 O -0.366315 -0.388643 28 O -0.359072 -0.383915 29 O -0.326053 -0.275273 30 V -0.005193 -0.252431 31 V -0.002214 -0.275476 32 V 0.010354 -0.147057 33 V 0.030733 -0.158004 34 V 0.044785 -0.116271 35 V 0.083327 -0.234826 36 V 0.112775 -0.148425 37 V 0.123379 -0.197967 38 V 0.133294 -0.196823 39 V 0.156986 -0.230158 40 V 0.164073 -0.217076 41 V 0.168723 -0.170914 42 V 0.173510 -0.205782 43 V 0.175711 -0.223078 44 V 0.183136 -0.228181 45 V 0.190264 -0.240748 46 V 0.195214 -0.245289 47 V 0.199051 -0.258035 48 V 0.204284 -0.250296 49 V 0.207757 -0.123942 50 V 0.209970 -0.213513 51 V 0.213682 -0.148751 52 V 0.215013 -0.226647 53 V 0.217786 -0.228647 54 V 0.221410 -0.192292 55 V 0.230004 -0.123154 56 V 0.234150 -0.106424 57 V 0.266204 -0.030337 Total kinetic energy from orbitals=-3.436848017467D+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 -0.000016094 0.000018681 0.000131572 2 6 0.000019726 -0.000010758 0.000078344 3 6 -0.000012969 -0.000009355 -0.000041824 4 6 -0.000000620 -0.000016036 -0.000086699 5 6 -0.000049491 0.000017995 -0.000052120 6 6 -0.000012330 0.000020933 0.000066490 7 1 0.000002755 0.000001245 -0.000011882 8 1 0.000014944 -0.000003786 0.000021596 9 1 0.000005291 -0.000005242 0.000010935 10 6 0.000015232 -0.000020892 -0.000098058 11 6 0.000020883 -0.000081395 -0.000142948 12 1 -0.000007398 0.000006713 -0.000009003 13 1 0.000001196 0.000003958 0.000009331 14 1 -0.000004192 0.000042082 -0.000017940 15 16 0.000259570 0.000007667 0.000170364 16 8 0.000003984 -0.000076548 -0.000146916 17 8 -0.000230968 0.000128753 0.000185886 18 1 -0.000010982 -0.000020145 -0.000056866 19 1 0.000001462 -0.000003870 -0.000010263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259570 RMS 0.000074730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320240 RMS 0.000099040 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00799 0.01292 0.01454 0.01661 0.02074 Eigenvalues --- 0.02090 0.02100 0.02105 0.02115 0.02117 Eigenvalues --- 0.02126 0.04306 0.06437 0.06663 0.06840 Eigenvalues --- 0.07360 0.10011 0.11109 0.11498 0.11780 Eigenvalues --- 0.14865 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19113 0.22000 0.22278 0.22784 0.23267 Eigenvalues --- 0.23754 0.24631 0.31243 0.32388 0.32738 Eigenvalues --- 0.32946 0.33006 0.33073 0.34875 0.34892 Eigenvalues --- 0.34983 0.35008 0.36473 0.39020 0.40295 Eigenvalues --- 0.41554 0.44307 0.45352 0.45854 0.46128 Eigenvalues --- 0.89988 RFO step: Lambda=-4.12622009D-05 EMin= 7.99343630D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01063960 RMS(Int)= 0.00007025 Iteration 2 RMS(Cart)= 0.00008566 RMS(Int)= 0.00001065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63921 -0.00004 0.00000 -0.00019 -0.00019 2.63903 R2 2.64450 -0.00001 0.00000 -0.00016 -0.00016 2.64433 R3 2.05702 -0.00002 0.00000 -0.00005 -0.00005 2.05697 R4 2.64592 -0.00006 0.00000 -0.00009 -0.00009 2.64583 R5 2.05878 -0.00001 0.00000 -0.00002 -0.00002 2.05876 R6 2.66294 -0.00002 0.00000 0.00029 0.00029 2.66323 R7 2.83924 0.00001 0.00000 -0.00019 -0.00019 2.83906 R8 2.65411 0.00003 0.00000 0.00017 0.00017 2.65428 R9 2.80191 0.00003 0.00000 0.00050 0.00050 2.80241 R10 2.63807 0.00001 0.00000 -0.00002 -0.00002 2.63805 R11 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R12 2.05850 0.00000 0.00000 -0.00001 -0.00001 2.05849 R13 2.09146 -0.00001 0.00000 -0.00003 -0.00003 2.09143 R14 2.70734 0.00000 0.00000 -0.00022 -0.00022 2.70712 R15 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 R16 2.08923 -0.00004 0.00000 -0.00011 -0.00011 2.08912 R17 3.48226 -0.00007 0.00000 -0.00008 -0.00009 3.48217 R18 2.10140 -0.00006 0.00000 -0.00018 -0.00018 2.10122 R19 3.17775 -0.00007 0.00000 -0.00047 -0.00047 3.17728 R20 2.76638 -0.00006 0.00000 -0.00007 -0.00007 2.76632 A1 2.09366 0.00000 0.00000 -0.00019 -0.00019 2.09347 A2 2.09459 0.00000 0.00000 0.00007 0.00007 2.09466 A3 2.09493 0.00001 0.00000 0.00011 0.00011 2.09504 A4 2.09698 0.00001 0.00000 0.00027 0.00026 2.09724 A5 2.09192 0.00000 0.00000 -0.00009 -0.00009 2.09184 A6 2.09428 -0.00001 0.00000 -0.00017 -0.00017 2.09411 A7 2.09510 0.00003 0.00000 0.00008 0.00009 2.09519 A8 2.11420 -0.00007 0.00000 -0.00132 -0.00130 2.11290 A9 2.07303 0.00003 0.00000 0.00132 0.00129 2.07432 A10 2.08426 -0.00003 0.00000 -0.00055 -0.00055 2.08371 A11 2.09286 -0.00018 0.00000 0.00122 0.00119 2.09405 A12 2.10591 0.00020 0.00000 -0.00078 -0.00077 2.10514 A13 2.09760 -0.00002 0.00000 0.00035 0.00035 2.09795 A14 2.09462 0.00002 0.00000 -0.00014 -0.00014 2.09448 A15 2.09095 0.00000 0.00000 -0.00024 -0.00024 2.09070 A16 2.09869 0.00001 0.00000 -0.00001 -0.00001 2.09868 A17 2.09265 -0.00001 0.00000 0.00000 0.00000 2.09264 A18 2.09185 0.00000 0.00000 0.00002 0.00002 2.09186 A19 1.96488 -0.00007 0.00000 -0.00022 -0.00022 1.96467 A20 1.90005 0.00028 0.00000 0.00156 0.00154 1.90159 A21 1.97920 -0.00004 0.00000 -0.00041 -0.00040 1.97880 A22 1.91501 -0.00017 0.00000 -0.00112 -0.00112 1.91389 A23 1.90251 0.00002 0.00000 -0.00021 -0.00021 1.90230 A24 1.79412 -0.00001 0.00000 0.00042 0.00043 1.79455 A25 1.96747 0.00006 0.00000 0.00021 0.00021 1.96768 A26 1.96012 0.00022 0.00000 0.00345 0.00342 1.96354 A27 1.92627 -0.00018 0.00000 -0.00176 -0.00175 1.92453 A28 1.87644 -0.00001 0.00000 0.00037 0.00039 1.87682 A29 1.82643 0.00003 0.00000 -0.00058 -0.00058 1.82584 A30 1.90114 -0.00014 0.00000 -0.00203 -0.00202 1.89912 A31 1.77245 0.00009 0.00000 0.00074 0.00068 1.77313 A32 1.80586 -0.00020 0.00000 -0.00148 -0.00147 1.80439 A33 1.91551 -0.00007 0.00000 -0.00208 -0.00207 1.91344 A34 2.09279 -0.00024 0.00000 -0.00130 -0.00134 2.09144 D1 -0.00993 -0.00007 0.00000 -0.00297 -0.00297 -0.01291 D2 3.12811 -0.00002 0.00000 -0.00082 -0.00082 3.12729 D3 3.13707 -0.00004 0.00000 -0.00176 -0.00176 3.13531 D4 -0.00807 0.00001 0.00000 0.00039 0.00039 -0.00768 D5 0.00741 0.00004 0.00000 0.00188 0.00188 0.00929 D6 -3.13469 0.00002 0.00000 0.00076 0.00076 -3.13392 D7 -3.13960 0.00001 0.00000 0.00067 0.00067 -3.13893 D8 0.00149 -0.00001 0.00000 -0.00045 -0.00045 0.00104 D9 0.00212 0.00002 0.00000 0.00045 0.00045 0.00256 D10 3.09874 0.00006 0.00000 0.00255 0.00255 3.10129 D11 -3.13593 -0.00003 0.00000 -0.00170 -0.00170 -3.13763 D12 -0.03930 0.00001 0.00000 0.00040 0.00040 -0.03890 D13 0.00818 0.00006 0.00000 0.00314 0.00314 0.01132 D14 -3.11472 0.00016 0.00000 0.00973 0.00974 -3.10498 D15 -3.08951 0.00002 0.00000 0.00115 0.00115 -3.08836 D16 0.07078 0.00012 0.00000 0.00774 0.00775 0.07853 D17 1.93410 -0.00009 0.00000 -0.01100 -0.01100 1.92310 D18 -2.22169 -0.00016 0.00000 -0.01147 -0.01148 -2.23316 D19 -0.23623 -0.00003 0.00000 -0.01021 -0.01021 -0.24645 D20 -1.25190 -0.00005 0.00000 -0.00895 -0.00895 -1.26085 D21 0.87550 -0.00012 0.00000 -0.00942 -0.00943 0.86607 D22 2.86095 0.00001 0.00000 -0.00816 -0.00817 2.85279 D23 -0.01071 -0.00009 0.00000 -0.00423 -0.00423 -0.01494 D24 3.13731 0.00000 0.00000 0.00046 0.00046 3.13777 D25 3.11204 -0.00019 0.00000 -0.01085 -0.01085 3.10119 D26 -0.02312 -0.00010 0.00000 -0.00616 -0.00616 -0.02928 D27 -2.89473 -0.00006 0.00000 0.00322 0.00323 -2.89150 D28 -0.77183 0.00014 0.00000 0.00644 0.00645 -0.76538 D29 1.35321 -0.00001 0.00000 0.00497 0.00497 1.35818 D30 0.26580 0.00004 0.00000 0.00990 0.00991 0.27570 D31 2.38869 0.00024 0.00000 0.01312 0.01313 2.40182 D32 -1.76945 0.00009 0.00000 0.01165 0.01164 -1.75781 D33 0.00297 0.00004 0.00000 0.00174 0.00174 0.00471 D34 -3.13812 0.00006 0.00000 0.00286 0.00286 -3.13526 D35 3.13814 -0.00005 0.00000 -0.00294 -0.00294 3.13521 D36 -0.00294 -0.00003 0.00000 -0.00182 -0.00182 -0.00476 D37 -1.06436 0.00002 0.00000 -0.00586 -0.00584 -1.07021 D38 1.09304 0.00000 0.00000 -0.00583 -0.00583 1.08721 D39 3.11519 -0.00005 0.00000 -0.00634 -0.00633 3.10886 D40 0.52676 -0.00021 0.00000 -0.01704 -0.01704 0.50972 D41 2.51304 -0.00031 0.00000 -0.01951 -0.01952 2.49352 D42 2.70084 0.00001 0.00000 -0.01421 -0.01421 2.68664 D43 -1.59607 -0.00009 0.00000 -0.01668 -0.01668 -1.61275 D44 -1.61255 -0.00003 0.00000 -0.01568 -0.01568 -1.62822 D45 0.37373 -0.00013 0.00000 -0.01816 -0.01815 0.35558 D46 0.36413 0.00012 0.00000 0.01663 0.01662 0.38075 D47 -1.53872 0.00032 0.00000 0.01865 0.01866 -1.52006 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.063940 0.001800 NO RMS Displacement 0.010636 0.001200 NO Predicted change in Energy=-2.078809D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.226832 0.325343 -0.153159 2 6 0 -2.159634 1.207023 0.031163 3 6 0 -0.864156 0.712674 0.225265 4 6 0 -0.633061 -0.677554 0.232053 5 6 0 -1.709880 -1.556267 0.029118 6 6 0 -2.999191 -1.055324 -0.159410 7 1 0 0.717209 1.647137 1.401790 8 1 0 -4.233915 0.712173 -0.298011 9 1 0 -2.336555 2.281976 0.022405 10 6 0 0.306201 1.642823 0.374212 11 6 0 0.731492 -1.200715 0.484062 12 1 0 -1.542227 -2.631576 0.028834 13 1 0 -3.831098 -1.742140 -0.310404 14 1 0 0.835674 -2.268607 0.217758 15 16 0 2.025612 -0.269383 -0.439719 16 8 0 1.328417 1.256465 -0.552068 17 8 0 3.148712 -0.229096 0.498334 18 1 0 0.965758 -1.158301 1.570195 19 1 0 0.080955 2.685280 0.071287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396512 0.000000 3 C 2.423937 1.400114 0.000000 4 C 2.807462 2.433602 1.409321 0.000000 5 C 2.423804 2.799652 2.429365 1.404585 0.000000 6 C 1.399322 2.420617 2.798601 2.427865 1.395998 7 H 4.440773 3.216915 2.181318 2.931843 4.246974 8 H 1.088501 2.157747 3.410146 3.895955 3.409338 9 H 2.156810 1.089450 2.161439 3.421208 3.889071 10 C 3.807387 2.527439 1.502364 2.507304 3.797084 11 C 4.289899 3.789582 2.504820 1.482973 2.508722 12 H 3.407989 3.887935 3.417949 2.164736 1.088300 13 H 2.159711 3.407055 3.887904 3.413949 2.156245 14 H 4.834264 4.592025 3.431838 2.165371 2.650068 15 S 5.293768 4.462935 3.123683 2.772440 3.978665 16 O 4.666520 3.536821 2.389002 2.864031 4.180967 17 O 6.432683 5.518988 4.130933 3.817568 5.058405 18 H 4.769587 4.210873 2.942443 2.139617 3.113251 19 H 4.069537 2.684603 2.192742 3.441558 4.604301 6 7 8 9 10 6 C 0.000000 7 H 4.853068 0.000000 8 H 2.160509 5.317623 0.000000 9 H 3.407303 3.410454 2.483329 0.000000 10 C 4.300043 1.106736 4.683017 2.741613 0.000000 11 C 3.788560 2.992104 5.378294 4.664244 2.877264 12 H 2.154704 5.029656 4.304959 4.977348 4.669739 13 H 1.089305 5.925024 2.487181 4.305570 5.389241 14 H 4.039864 4.092556 5.903541 5.550586 3.950203 15 S 5.093616 2.962452 6.337603 5.074592 2.697293 16 O 4.922067 2.084169 5.594670 3.848858 1.432548 17 O 6.237948 3.201358 7.484874 6.051458 3.405783 18 H 4.327003 2.821457 5.833135 5.013624 3.116358 19 H 4.851045 1.803552 4.758953 2.451407 1.108700 11 12 13 14 15 11 C 0.000000 12 H 2.724774 0.000000 13 H 4.662783 2.478933 0.000000 14 H 1.105516 2.412852 4.725980 0.000000 15 S 1.842688 4.304529 6.040430 2.417669 0.000000 16 O 2.732695 4.867742 5.972490 3.641643 1.681344 17 O 2.605226 5.291243 7.187567 3.096525 1.463872 18 H 1.111919 3.291856 5.185301 1.754647 2.439923 19 H 3.961633 5.559270 5.920464 5.013188 3.573913 16 17 18 19 16 O 0.000000 17 O 2.573657 0.000000 18 H 3.235216 2.603382 0.000000 19 H 1.996558 4.252893 4.219327 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 -3.164551 0.441713 -0.126154 2 6 0 -2.065851 1.279204 0.078085 3 6 0 -0.786465 0.734201 0.240758 4 6 0 -0.603483 -0.662463 0.195668 5 6 0 -1.711870 -1.495993 -0.026964 6 6 0 -2.984813 -0.944816 -0.183898 7 1 0 0.837185 1.571214 1.432949 8 1 0 -4.158980 0.867700 -0.246488 9 1 0 -2.205603 2.359199 0.109424 10 6 0 0.416671 1.617844 0.410278 11 6 0 0.744480 -1.240681 0.414453 12 1 0 -1.581476 -2.575702 -0.067253 13 1 0 -3.841329 -1.596923 -0.350396 14 1 0 0.809210 -2.301263 0.109262 15 16 0 2.061298 -0.321582 -0.489286 16 8 0 1.416213 1.230261 -0.539926 17 8 0 3.193853 -0.353417 0.437659 18 1 0 0.990230 -1.245318 1.498865 19 1 0 0.224748 2.677595 0.147009 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4215316 0.6898776 0.5680288 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0682991074 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\product-min-jmol-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000157 0.000225 0.000289 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789049547716E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042669 0.000008062 -0.000076570 2 6 -0.000005532 0.000054724 0.000168450 3 6 0.000136770 -0.000201818 -0.000144073 4 6 0.000008570 0.000091635 0.000120129 5 6 -0.000007350 0.000000038 0.000252635 6 6 -0.000009186 -0.000025909 0.000019152 7 1 -0.000031140 0.000026094 0.000098690 8 1 -0.000002557 -0.000001480 0.000040759 9 1 0.000000329 0.000011742 -0.000030067 10 6 0.000082037 0.000020463 0.000044120 11 6 -0.000050422 0.000024233 -0.000378171 12 1 0.000017783 -0.000002123 -0.000119607 13 1 0.000008248 -0.000003536 -0.000023898 14 1 -0.000042793 0.000060714 -0.000123440 15 16 -0.000026809 0.000045903 0.000127671 16 8 -0.000102047 -0.000149255 -0.000302998 17 8 0.000063947 0.000056867 0.000245730 18 1 -0.000014079 -0.000016087 0.000129496 19 1 0.000016899 -0.000000266 -0.000048007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378171 RMS 0.000106274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208091 RMS 0.000068753 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.35D-05 DEPred=-2.08D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 6.30D-02 DXNew= 5.0454D-01 1.8888D-01 Trust test= 1.61D+00 RLast= 6.30D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00237 0.01325 0.01462 0.01663 0.02037 Eigenvalues --- 0.02098 0.02103 0.02113 0.02115 0.02125 Eigenvalues --- 0.02461 0.04182 0.06437 0.06723 0.07011 Eigenvalues --- 0.07517 0.10064 0.11100 0.11508 0.11828 Eigenvalues --- 0.14871 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.19204 0.22000 0.22203 0.22792 0.23174 Eigenvalues --- 0.23670 0.24661 0.31269 0.32504 0.32738 Eigenvalues --- 0.32954 0.33070 0.33512 0.34878 0.34892 Eigenvalues --- 0.34984 0.35010 0.36488 0.39017 0.40414 Eigenvalues --- 0.41666 0.44339 0.45369 0.45859 0.46142 Eigenvalues --- 0.90467 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.35225379D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.67070 -1.67070 Iteration 1 RMS(Cart)= 0.02670175 RMS(Int)= 0.00046058 Iteration 2 RMS(Cart)= 0.00054302 RMS(Int)= 0.00010973 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00010973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63903 0.00005 -0.00031 0.00028 -0.00001 2.63901 R2 2.64433 0.00003 -0.00027 0.00005 -0.00017 2.64416 R3 2.05697 0.00000 -0.00009 0.00002 -0.00007 2.05690 R4 2.64583 0.00004 -0.00015 0.00042 0.00025 2.64608 R5 2.05876 0.00001 -0.00003 0.00011 0.00008 2.05884 R6 2.66323 -0.00015 0.00048 -0.00042 0.00004 2.66327 R7 2.83906 0.00003 -0.00031 -0.00014 -0.00042 2.83864 R8 2.65428 -0.00002 0.00028 -0.00010 0.00017 2.65445 R9 2.80241 -0.00016 0.00083 -0.00060 0.00023 2.80264 R10 2.63805 0.00001 -0.00003 -0.00004 -0.00005 2.63801 R11 2.05659 0.00000 -0.00004 0.00006 0.00002 2.05661 R12 2.05849 0.00000 -0.00002 0.00001 -0.00002 2.05847 R13 2.09143 0.00008 -0.00005 0.00068 0.00063 2.09205 R14 2.70712 0.00006 -0.00036 -0.00003 -0.00033 2.70679 R15 2.09514 0.00001 -0.00001 0.00008 0.00007 2.09521 R16 2.08912 -0.00003 -0.00019 -0.00017 -0.00036 2.08876 R17 3.48217 -0.00013 -0.00015 -0.00083 -0.00105 3.48113 R18 2.10122 0.00012 -0.00030 0.00117 0.00087 2.10209 R19 3.17728 -0.00008 -0.00078 -0.00090 -0.00169 3.17558 R20 2.76632 0.00021 -0.00011 0.00068 0.00056 2.76688 A1 2.09347 -0.00002 -0.00032 -0.00027 -0.00058 2.09289 A2 2.09466 0.00001 0.00012 0.00014 0.00025 2.09491 A3 2.09504 0.00001 0.00019 0.00014 0.00032 2.09536 A4 2.09724 -0.00001 0.00043 0.00030 0.00068 2.09792 A5 2.09184 0.00000 -0.00015 -0.00023 -0.00035 2.09148 A6 2.09411 0.00001 -0.00028 -0.00008 -0.00033 2.09378 A7 2.09519 0.00000 0.00015 -0.00019 -0.00002 2.09516 A8 2.11290 -0.00005 -0.00218 -0.00174 -0.00372 2.10917 A9 2.07432 0.00005 0.00216 0.00187 0.00381 2.07814 A10 2.08371 0.00005 -0.00092 -0.00010 -0.00099 2.08272 A11 2.09405 -0.00009 0.00199 0.00258 0.00430 2.09835 A12 2.10514 0.00003 -0.00128 -0.00242 -0.00352 2.10162 A13 2.09795 -0.00001 0.00058 0.00049 0.00101 2.09896 A14 2.09448 0.00001 -0.00023 -0.00020 -0.00041 2.09407 A15 2.09070 0.00000 -0.00041 -0.00019 -0.00058 2.09012 A16 2.09868 -0.00001 -0.00002 -0.00020 -0.00022 2.09846 A17 2.09264 0.00001 -0.00001 0.00022 0.00021 2.09285 A18 2.09186 0.00000 0.00003 -0.00001 0.00001 2.09188 A19 1.96467 -0.00004 -0.00036 0.00043 0.00006 1.96472 A20 1.90159 0.00008 0.00257 -0.00051 0.00186 1.90345 A21 1.97880 -0.00001 -0.00067 -0.00084 -0.00140 1.97740 A22 1.91389 0.00000 -0.00187 0.00208 0.00026 1.91416 A23 1.90230 0.00001 -0.00035 0.00002 -0.00035 1.90195 A24 1.79455 -0.00002 0.00072 -0.00121 -0.00041 1.79413 A25 1.96768 -0.00001 0.00036 -0.00225 -0.00181 1.96588 A26 1.96354 0.00018 0.00571 0.00481 0.01012 1.97366 A27 1.92453 -0.00015 -0.00292 -0.00169 -0.00449 1.92003 A28 1.87682 -0.00004 0.00065 -0.00126 -0.00044 1.87639 A29 1.82584 0.00006 -0.00098 0.00078 -0.00025 1.82560 A30 1.89912 -0.00006 -0.00338 -0.00066 -0.00397 1.89514 A31 1.77313 0.00003 0.00114 0.00114 0.00164 1.77478 A32 1.80439 -0.00007 -0.00246 0.00008 -0.00227 1.80211 A33 1.91344 0.00002 -0.00346 0.00002 -0.00332 1.91013 A34 2.09144 -0.00015 -0.00224 -0.00160 -0.00425 2.08720 D1 -0.01291 0.00001 -0.00496 0.00309 -0.00189 -0.01479 D2 3.12729 -0.00002 -0.00138 -0.00273 -0.00412 3.12316 D3 3.13531 0.00000 -0.00294 0.00189 -0.00104 3.13427 D4 -0.00768 -0.00002 0.00065 -0.00392 -0.00328 -0.01096 D5 0.00929 0.00001 0.00315 0.00069 0.00384 0.01314 D6 -3.13392 0.00002 0.00127 0.00269 0.00397 -3.12995 D7 -3.13893 0.00002 0.00112 0.00189 0.00300 -3.13593 D8 0.00104 0.00003 -0.00076 0.00389 0.00313 0.00417 D9 0.00256 -0.00003 0.00075 -0.00467 -0.00393 -0.00136 D10 3.10129 -0.00001 0.00426 -0.00620 -0.00198 3.09931 D11 -3.13763 0.00000 -0.00284 0.00115 -0.00169 -3.13931 D12 -0.03890 0.00001 0.00067 -0.00037 0.00026 -0.03864 D13 0.01132 0.00003 0.00524 0.00247 0.00773 0.01904 D14 -3.10498 0.00003 0.01626 -0.00025 0.01602 -3.08896 D15 -3.08836 0.00002 0.00192 0.00405 0.00600 -3.08236 D16 0.07853 0.00002 0.01294 0.00133 0.01429 0.09282 D17 1.92310 -0.00008 -0.01837 -0.00725 -0.02557 1.89753 D18 -2.23316 -0.00006 -0.01917 -0.00468 -0.02389 -2.25705 D19 -0.24645 -0.00005 -0.01706 -0.00696 -0.02403 -0.27047 D20 -1.26085 -0.00007 -0.01495 -0.00881 -0.02373 -1.28458 D21 0.86607 -0.00004 -0.01575 -0.00623 -0.02205 0.84402 D22 2.85279 -0.00003 -0.01364 -0.00851 -0.02219 2.83060 D23 -0.01494 -0.00001 -0.00707 0.00130 -0.00579 -0.02074 D24 3.13777 -0.00007 0.00077 -0.00878 -0.00803 3.12974 D25 3.10119 -0.00002 -0.01812 0.00411 -0.01399 3.08720 D26 -0.02928 -0.00007 -0.01029 -0.00597 -0.01623 -0.04551 D27 -2.89150 0.00003 0.00539 0.01399 0.01948 -2.87202 D28 -0.76538 0.00011 0.01078 0.01426 0.02517 -0.74021 D29 1.35818 0.00005 0.00830 0.01552 0.02381 1.38199 D30 0.27570 0.00003 0.01655 0.01121 0.02783 0.30353 D31 2.40182 0.00011 0.02193 0.01147 0.03352 2.43534 D32 -1.75781 0.00005 0.01945 0.01273 0.03216 -1.72565 D33 0.00471 -0.00001 0.00291 -0.00289 0.00003 0.00475 D34 -3.13526 -0.00002 0.00478 -0.00488 -0.00009 -3.13535 D35 3.13521 0.00005 -0.00491 0.00717 0.00227 3.13747 D36 -0.00476 0.00003 -0.00304 0.00517 0.00214 -0.00262 D37 -1.07021 -0.00002 -0.00976 -0.00867 -0.01827 -1.08848 D38 1.08721 -0.00002 -0.00974 -0.00711 -0.01680 1.07041 D39 3.10886 -0.00002 -0.01057 -0.00682 -0.01730 3.09156 D40 0.50972 -0.00017 -0.02847 -0.02346 -0.05195 0.45777 D41 2.49352 -0.00016 -0.03261 -0.02301 -0.05570 2.43782 D42 2.68664 -0.00009 -0.02373 -0.02401 -0.04772 2.63891 D43 -1.61275 -0.00007 -0.02787 -0.02356 -0.05147 -1.66422 D44 -1.62822 -0.00006 -0.02619 -0.02405 -0.05015 -1.67837 D45 0.35558 -0.00004 -0.03033 -0.02360 -0.05390 0.30168 D46 0.38075 0.00015 0.02777 0.02162 0.04934 0.43009 D47 -1.52006 0.00020 0.03117 0.02102 0.05226 -1.46780 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.158225 0.001800 NO RMS Displacement 0.026676 0.001200 NO Predicted change in Energy=-3.871379D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.228057 0.326584 -0.133902 2 6 0 -2.157780 1.206544 0.040472 3 6 0 -0.859896 0.711104 0.215753 4 6 0 -0.629756 -0.679317 0.218360 5 6 0 -1.709467 -1.555846 0.020811 6 6 0 -3.000673 -1.053936 -0.151273 7 1 0 0.718119 1.667793 1.379022 8 1 0 -4.236775 0.714595 -0.263089 9 1 0 -2.333911 2.281696 0.036544 10 6 0 0.309217 1.644621 0.350500 11 6 0 0.731969 -1.210238 0.470139 12 1 0 -1.542031 -2.631143 0.009789 13 1 0 -3.834007 -1.739897 -0.298168 14 1 0 0.834834 -2.272038 0.180749 15 16 0 2.048636 -0.266666 -0.407081 16 8 0 1.334293 1.245951 -0.567087 17 8 0 3.125771 -0.194781 0.582063 18 1 0 0.951106 -1.194337 1.560602 19 1 0 0.081893 2.681244 0.029500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396506 0.000000 3 C 2.424520 1.400246 0.000000 4 C 2.808397 2.433717 1.409341 0.000000 5 C 2.423550 2.798602 2.428752 1.404672 0.000000 6 C 1.399229 2.420126 2.798750 2.428624 1.395972 7 H 4.433969 3.205505 2.181418 2.944967 4.257906 8 H 1.088465 2.157866 3.410662 3.896841 3.409221 9 H 2.156620 1.089490 2.161387 3.421228 3.888046 10 C 3.805807 2.524698 1.502144 2.509945 3.798259 11 C 4.290512 3.791583 2.508048 1.483093 2.506382 12 H 3.407562 3.886892 3.417359 2.164572 1.088310 13 H 2.159746 3.406748 3.888040 3.414507 2.156222 14 H 4.833107 4.590855 3.431104 2.164070 2.648014 15 S 5.316960 4.479352 3.131057 2.781230 3.996050 16 O 4.674176 3.544750 2.390264 2.860258 4.178537 17 O 6.415259 5.492990 4.103699 3.804081 5.054407 18 H 4.759196 4.211912 2.952804 2.136816 3.095205 19 H 4.065328 2.681604 2.191600 3.440274 4.600215 6 7 8 9 10 6 C 0.000000 7 H 4.855824 0.000000 8 H 2.160592 5.306232 0.000000 9 H 3.406801 3.390282 2.483239 0.000000 10 C 4.299926 1.107066 4.680543 2.736888 0.000000 11 C 3.787242 3.018166 5.378757 4.667037 2.888470 12 H 2.154334 5.046180 4.304657 4.976321 4.671762 13 H 1.089296 5.928505 2.487566 4.305291 5.389067 14 H 4.037960 4.119679 5.902388 5.549616 3.955416 15 S 5.116713 2.950013 6.363176 5.088976 2.693052 16 O 4.924867 2.084457 5.604601 3.859127 1.432371 17 O 6.229706 3.146603 7.466480 6.019855 3.371943 18 H 4.308919 2.877333 5.820995 5.019651 3.152151 19 H 4.846284 1.803629 4.754389 2.448632 1.108740 11 12 13 14 15 11 C 0.000000 12 H 2.720656 0.000000 13 H 4.660362 2.478368 0.000000 14 H 1.105327 2.409911 4.723411 0.000000 15 S 1.842133 4.319424 6.065292 2.416687 0.000000 16 O 2.733404 4.861881 5.974858 3.631112 1.680447 17 O 2.602684 5.296389 7.183362 3.118404 1.464169 18 H 1.112377 3.268817 5.162360 1.754694 2.436580 19 H 3.969936 5.555085 5.915077 5.012465 3.570554 16 17 18 19 16 O 0.000000 17 O 2.570145 0.000000 18 H 3.260200 2.585695 0.000000 19 H 1.996117 4.223983 4.256751 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 -3.168263 0.449714 -0.097175 2 6 0 -2.063373 1.282064 0.094239 3 6 0 -0.782498 0.732620 0.228995 4 6 0 -0.604520 -0.664333 0.173406 5 6 0 -1.719050 -1.491987 -0.040876 6 6 0 -2.992963 -0.936457 -0.172292 7 1 0 0.847109 1.583589 1.403225 8 1 0 -4.163548 0.879413 -0.194757 9 1 0 -2.199198 2.362274 0.135284 10 6 0 0.422571 1.616386 0.381321 11 6 0 0.739940 -1.254595 0.382170 12 1 0 -1.592137 -2.571428 -0.096723 13 1 0 -3.853441 -1.584903 -0.332477 14 1 0 0.798752 -2.307118 0.049777 15 16 0 2.077964 -0.325991 -0.478551 16 8 0 1.418434 1.217055 -0.567613 17 8 0 3.171438 -0.333172 0.495129 18 1 0 0.975503 -1.290131 1.468738 19 1 0 0.229498 2.672613 0.104895 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255134 0.6888843 0.5675373 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0977607254 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\product-min-jmol-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000464 0.000519 0.000743 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789508409416E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034096 0.000050540 -0.000077814 2 6 -0.000099457 0.000023094 -0.000148380 3 6 0.000139257 -0.000372061 -0.000139673 4 6 -0.000027359 0.000447220 0.000294669 5 6 -0.000087867 -0.000115670 0.000035111 6 6 0.000013072 -0.000057071 -0.000023185 7 1 -0.000041006 -0.000009761 0.000025823 8 1 0.000004220 0.000000024 0.000030228 9 1 -0.000021644 -0.000003106 0.000042539 10 6 0.000091991 0.000206495 0.000319293 11 6 0.000117590 0.000089184 -0.000287478 12 1 -0.000016201 -0.000027418 0.000038970 13 1 0.000007747 0.000001908 0.000011851 14 1 0.000000494 -0.000041929 -0.000264022 15 16 -0.000374422 0.000104569 -0.000036059 16 8 -0.000131116 -0.000288111 -0.000330818 17 8 0.000402457 -0.000060961 0.000282860 18 1 -0.000018719 -0.000016500 0.000246194 19 1 0.000006868 0.000069553 -0.000020110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447220 RMS 0.000164640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000484170 RMS 0.000087362 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.59D-05 DEPred=-3.87D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 5.0454D-01 5.3299D-01 Trust test= 1.19D+00 RLast= 1.78D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00168 0.01365 0.01520 0.01666 0.02066 Eigenvalues --- 0.02100 0.02110 0.02114 0.02119 0.02129 Eigenvalues --- 0.02466 0.04140 0.06422 0.06693 0.07137 Eigenvalues --- 0.07730 0.10150 0.11173 0.11522 0.11866 Eigenvalues --- 0.14895 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.19475 0.22000 0.22281 0.22854 0.23116 Eigenvalues --- 0.23765 0.24752 0.31314 0.32578 0.32750 Eigenvalues --- 0.32955 0.33104 0.33559 0.34878 0.34892 Eigenvalues --- 0.34984 0.35011 0.36576 0.38991 0.40426 Eigenvalues --- 0.41663 0.44436 0.45407 0.45869 0.46143 Eigenvalues --- 0.90831 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.95517023D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35723 -0.58936 0.23213 Iteration 1 RMS(Cart)= 0.01026420 RMS(Int)= 0.00007492 Iteration 2 RMS(Cart)= 0.00008308 RMS(Int)= 0.00003285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63901 -0.00002 0.00004 -0.00022 -0.00017 2.63884 R2 2.64416 0.00003 -0.00003 -0.00003 -0.00004 2.64412 R3 2.05690 -0.00001 -0.00001 -0.00005 -0.00006 2.05684 R4 2.64608 0.00012 0.00011 0.00025 0.00036 2.64644 R5 2.05884 0.00000 0.00003 -0.00003 0.00000 2.05884 R6 2.66327 -0.00024 -0.00005 -0.00032 -0.00038 2.66289 R7 2.83864 0.00011 -0.00011 0.00026 0.00017 2.83881 R8 2.65445 0.00015 0.00002 0.00055 0.00056 2.65501 R9 2.80264 0.00000 -0.00003 0.00064 0.00060 2.80324 R10 2.63801 -0.00004 -0.00001 -0.00013 -0.00013 2.63787 R11 2.05661 0.00002 0.00001 0.00007 0.00008 2.05669 R12 2.05847 -0.00001 0.00000 -0.00004 -0.00004 2.05843 R13 2.09205 0.00001 0.00023 -0.00011 0.00012 2.09217 R14 2.70679 0.00016 -0.00007 0.00022 0.00018 2.70696 R15 2.09521 0.00007 0.00003 0.00026 0.00029 2.09551 R16 2.08876 0.00011 -0.00010 0.00044 0.00033 2.08910 R17 3.48113 -0.00016 -0.00035 -0.00057 -0.00095 3.48018 R18 2.10209 0.00024 0.00035 0.00067 0.00102 2.10311 R19 3.17558 -0.00005 -0.00050 -0.00042 -0.00092 3.17466 R20 2.76688 0.00048 0.00022 0.00055 0.00077 2.76765 A1 2.09289 0.00001 -0.00016 0.00002 -0.00013 2.09276 A2 2.09491 -0.00001 0.00007 -0.00005 0.00002 2.09493 A3 2.09536 0.00000 0.00009 0.00003 0.00012 2.09548 A4 2.09792 0.00001 0.00018 0.00017 0.00034 2.09826 A5 2.09148 -0.00002 -0.00011 -0.00018 -0.00028 2.09120 A6 2.09378 0.00001 -0.00008 0.00003 -0.00005 2.09373 A7 2.09516 -0.00003 -0.00003 -0.00009 -0.00011 2.09505 A8 2.10917 0.00000 -0.00103 -0.00045 -0.00143 2.10774 A9 2.07814 0.00003 0.00106 0.00055 0.00155 2.07969 A10 2.08272 0.00006 -0.00023 -0.00010 -0.00032 2.08240 A11 2.09835 0.00008 0.00126 0.00136 0.00255 2.10090 A12 2.10162 -0.00014 -0.00108 -0.00121 -0.00222 2.09940 A13 2.09896 -0.00002 0.00028 0.00011 0.00038 2.09934 A14 2.09407 0.00002 -0.00011 0.00007 -0.00004 2.09403 A15 2.09012 0.00000 -0.00015 -0.00020 -0.00035 2.08978 A16 2.09846 -0.00003 -0.00007 -0.00011 -0.00018 2.09828 A17 2.09285 0.00002 0.00007 0.00006 0.00013 2.09298 A18 2.09188 0.00001 0.00000 0.00004 0.00004 2.09192 A19 1.96472 0.00003 0.00007 0.00011 0.00018 1.96490 A20 1.90345 -0.00019 0.00031 -0.00120 -0.00094 1.90252 A21 1.97740 0.00004 -0.00041 0.00029 -0.00009 1.97731 A22 1.91416 0.00010 0.00035 0.00037 0.00074 1.91489 A23 1.90195 -0.00001 -0.00008 0.00018 0.00010 1.90205 A24 1.79413 0.00004 -0.00025 0.00025 0.00002 1.79416 A25 1.96588 -0.00003 -0.00069 -0.00104 -0.00170 1.96418 A26 1.97366 0.00001 0.00282 0.00145 0.00414 1.97780 A27 1.92003 -0.00003 -0.00120 -0.00020 -0.00137 1.91867 A28 1.87639 -0.00007 -0.00025 -0.00151 -0.00169 1.87469 A29 1.82560 0.00008 0.00005 0.00095 0.00098 1.82658 A30 1.89514 0.00006 -0.00095 0.00033 -0.00059 1.89455 A31 1.77478 -0.00003 0.00043 0.00046 0.00069 1.77547 A32 1.80211 0.00007 -0.00047 0.00046 0.00002 1.80214 A33 1.91013 0.00013 -0.00070 0.00118 0.00051 1.91064 A34 2.08720 0.00007 -0.00121 -0.00038 -0.00170 2.08550 D1 -0.01479 0.00001 0.00002 -0.00107 -0.00106 -0.01585 D2 3.12316 0.00004 -0.00128 0.00260 0.00131 3.12447 D3 3.13427 -0.00003 0.00004 -0.00254 -0.00250 3.13177 D4 -0.01096 0.00001 -0.00126 0.00113 -0.00014 -0.01110 D5 0.01314 -0.00002 0.00094 -0.00062 0.00031 0.01345 D6 -3.12995 -0.00002 0.00124 -0.00147 -0.00023 -3.13018 D7 -3.13593 0.00001 0.00092 0.00084 0.00176 -3.13417 D8 0.00417 0.00002 0.00122 -0.00001 0.00122 0.00539 D9 -0.00136 0.00002 -0.00151 0.00204 0.00053 -0.00084 D10 3.09931 0.00001 -0.00130 0.00213 0.00082 3.10013 D11 -3.13931 -0.00001 -0.00021 -0.00164 -0.00184 -3.14116 D12 -0.03864 -0.00002 0.00000 -0.00154 -0.00155 -0.04019 D13 0.01904 -0.00004 0.00203 -0.00131 0.00073 0.01977 D14 -3.08896 -0.00011 0.00346 -0.00307 0.00039 -3.08857 D15 -3.08236 -0.00003 0.00188 -0.00138 0.00051 -3.08185 D16 0.09282 -0.00010 0.00331 -0.00313 0.00018 0.09300 D17 1.89753 0.00001 -0.00658 0.00049 -0.00608 1.89145 D18 -2.25705 0.00002 -0.00587 0.00020 -0.00568 -2.26273 D19 -0.27047 -0.00003 -0.00621 -0.00008 -0.00629 -0.27676 D20 -1.28458 0.00000 -0.00640 0.00057 -0.00583 -1.29041 D21 0.84402 0.00001 -0.00569 0.00028 -0.00543 0.83859 D22 2.83060 -0.00004 -0.00603 0.00000 -0.00604 2.82456 D23 -0.02074 0.00003 -0.00109 -0.00038 -0.00147 -0.02221 D24 3.12974 0.00001 -0.00298 0.00279 -0.00019 3.12955 D25 3.08720 0.00010 -0.00248 0.00143 -0.00105 3.08616 D26 -0.04551 0.00009 -0.00437 0.00460 0.00023 -0.04527 D27 -2.87202 0.00016 0.00621 0.00906 0.01530 -2.85672 D28 -0.74021 0.00004 0.00749 0.00736 0.01489 -0.72531 D29 1.38199 0.00009 0.00735 0.00864 0.01599 1.39798 D30 0.30353 0.00008 0.00764 0.00726 0.01492 0.31845 D31 2.43534 -0.00004 0.00893 0.00557 0.01452 2.44986 D32 -1.72565 0.00002 0.00879 0.00684 0.01562 -1.71003 D33 0.00475 0.00000 -0.00039 0.00135 0.00096 0.00570 D34 -3.13535 0.00000 -0.00070 0.00219 0.00150 -3.13385 D35 3.13747 0.00002 0.00149 -0.00181 -0.00032 3.13716 D36 -0.00262 0.00001 0.00119 -0.00096 0.00022 -0.00240 D37 -1.08848 -0.00005 -0.00517 -0.00355 -0.00868 -1.09716 D38 1.07041 -0.00007 -0.00465 -0.00395 -0.00859 1.06182 D39 3.09156 -0.00002 -0.00471 -0.00346 -0.00815 3.08341 D40 0.45777 -0.00007 -0.01460 -0.00864 -0.02324 0.43453 D41 2.43782 0.00008 -0.01537 -0.00706 -0.02245 2.41537 D42 2.63891 -0.00016 -0.01375 -0.01011 -0.02385 2.61506 D43 -1.66422 0.00000 -0.01451 -0.00853 -0.02306 -1.68728 D44 -1.67837 -0.00007 -0.01428 -0.00959 -0.02384 -1.70221 D45 0.30168 0.00008 -0.01504 -0.00801 -0.02304 0.27863 D46 0.43009 0.00011 0.01377 0.00739 0.02113 0.45122 D47 -1.46780 0.00000 0.01434 0.00627 0.02063 -1.44717 Item Value Threshold Converged? Maximum Force 0.000484 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.058703 0.001800 NO RMS Displacement 0.010260 0.001200 NO Predicted change in Energy=-7.011017D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.228020 0.327089 -0.129380 2 6 0 -2.156770 1.206558 0.040701 3 6 0 -0.858290 0.710928 0.212511 4 6 0 -0.628578 -0.679362 0.215287 5 6 0 -1.709480 -1.555512 0.020482 6 6 0 -3.001138 -1.053486 -0.147237 7 1 0 0.718165 1.675083 1.372203 8 1 0 -4.237208 0.715443 -0.253491 9 1 0 -2.332911 2.281715 0.038350 10 6 0 0.310081 1.646064 0.343438 11 6 0 0.732606 -1.214182 0.463581 12 1 0 -1.542640 -2.630946 0.009386 13 1 0 -3.835159 -1.739333 -0.290563 14 1 0 0.834325 -2.272037 0.159060 15 16 0 2.056817 -0.264084 -0.393965 16 8 0 1.335389 1.242611 -0.571941 17 8 0 3.116997 -0.181829 0.613127 18 1 0 0.947059 -1.213673 1.555642 19 1 0 0.082236 2.680884 0.016512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396413 0.000000 3 C 2.424839 1.400436 0.000000 4 C 2.808708 2.433629 1.409142 0.000000 5 C 2.423347 2.798126 2.428610 1.404968 0.000000 6 C 1.399208 2.419934 2.798996 2.429081 1.395901 7 H 4.432180 3.202760 2.181672 2.948828 4.261144 8 H 1.088431 2.157769 3.410904 3.897108 3.409063 9 H 2.156367 1.089492 2.161530 3.421117 3.887582 10 C 3.805445 2.523920 1.502236 2.510998 3.799081 11 C 4.291117 3.793060 2.509987 1.483409 2.505319 12 H 3.407306 3.886460 3.417267 2.164851 1.088355 13 H 2.159791 3.406611 3.888266 3.414906 2.156166 14 H 4.831284 4.589258 3.430143 2.163298 2.646424 15 S 5.324377 4.483976 3.133099 2.784778 4.003067 16 O 4.675334 3.545675 2.389619 2.858474 4.177521 17 O 6.408554 5.483422 4.093949 3.799362 5.053030 18 H 4.758627 4.217383 2.960975 2.136509 3.087194 19 H 4.064410 2.680927 2.191741 3.440352 4.599707 6 7 8 9 10 6 C 0.000000 7 H 4.856646 0.000000 8 H 2.160618 5.302784 0.000000 9 H 3.406544 3.384706 2.482887 0.000000 10 C 4.300292 1.107128 4.679767 2.735423 0.000000 11 C 3.786789 3.028804 5.379284 4.668995 2.893781 12 H 2.154095 5.050781 4.304430 4.975902 4.673005 13 H 1.089274 5.929231 2.487759 4.305085 5.389423 14 H 4.036021 4.130976 5.900482 5.548209 3.957316 15 S 5.125128 2.944776 6.371339 5.092907 2.691378 16 O 4.925232 2.085113 5.606528 3.861168 1.432463 17 O 6.226518 3.127093 7.459254 6.008404 3.360462 18 H 4.302757 2.903610 5.819886 5.027734 3.170690 19 H 4.845568 1.803868 4.753258 2.448009 1.108894 11 12 13 14 15 11 C 0.000000 12 H 2.718502 0.000000 13 H 4.659291 2.478021 0.000000 14 H 1.105503 2.408564 4.721230 0.000000 15 S 1.841631 4.326755 6.074737 2.414994 0.000000 16 O 2.733401 4.860600 5.975427 3.624662 1.679959 17 O 2.602583 5.298575 7.181570 3.128217 1.464576 18 H 1.112918 3.255482 5.153095 1.755928 2.436031 19 H 3.974215 5.554800 5.914270 5.011725 3.569355 16 17 18 19 16 O 0.000000 17 O 2.570514 0.000000 18 H 3.272726 2.581021 0.000000 19 H 1.996321 4.214362 4.276027 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 -3.168993 0.452853 -0.088401 2 6 0 -2.061862 1.283227 0.097901 3 6 0 -0.780782 0.732008 0.225229 4 6 0 -0.604924 -0.664889 0.166631 5 6 0 -1.721987 -1.490550 -0.044055 6 6 0 -2.995935 -0.933376 -0.167159 7 1 0 0.851051 1.586452 1.394304 8 1 0 -4.164377 0.884012 -0.177821 9 1 0 -2.196360 2.363445 0.142985 10 6 0 0.424875 1.615917 0.372914 11 6 0 0.738579 -1.260806 0.367599 12 1 0 -1.597018 -2.570131 -0.102412 13 1 0 -3.858119 -1.580542 -0.323150 14 1 0 0.794220 -2.308111 0.018038 15 16 0 2.083859 -0.326574 -0.474444 16 8 0 1.418266 1.212493 -0.577019 17 8 0 3.163244 -0.326689 0.515461 18 1 0 0.971261 -1.314041 1.454618 19 1 0 0.231691 2.671379 0.093048 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4259752 0.6886177 0.5673987 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0993257512 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\product-min-jmol-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 0.000170 0.000285 Ang= -0.04 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) = -0.789613584145E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033460 0.000100507 -0.000018567 2 6 -0.000119526 0.000001526 0.000023522 3 6 0.000106009 -0.000269646 -0.000123490 4 6 0.000039053 0.000330410 0.000113510 5 6 -0.000078907 -0.000069523 0.000141094 6 6 0.000070023 -0.000106569 -0.000024360 7 1 -0.000029190 -0.000020506 -0.000025652 8 1 -0.000003044 0.000001232 -0.000039856 9 1 0.000008242 0.000003334 -0.000028937 10 6 0.000004533 0.000154548 0.000226303 11 6 0.000039950 0.000077178 -0.000025556 12 1 0.000003780 -0.000001560 0.000018692 13 1 0.000003103 0.000002965 -0.000013021 14 1 -0.000000219 -0.000035730 -0.000182583 15 16 -0.000226683 0.000126630 -0.000086191 16 8 -0.000017109 -0.000218961 -0.000179491 17 8 0.000211241 -0.000051088 0.000158247 18 1 -0.000053243 -0.000017789 0.000046565 19 1 0.000008528 -0.000006959 0.000019771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330410 RMS 0.000107062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000258860 RMS 0.000058063 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.05D-05 DEPred=-7.01D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 7.75D-02 DXNew= 8.4853D-01 2.3258D-01 Trust test= 1.50D+00 RLast= 7.75D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00122 0.01326 0.01439 0.01678 0.02050 Eigenvalues --- 0.02099 0.02111 0.02115 0.02119 0.02201 Eigenvalues --- 0.02601 0.04142 0.06428 0.06595 0.06998 Eigenvalues --- 0.07505 0.10179 0.11190 0.11510 0.11837 Eigenvalues --- 0.14836 0.16000 0.16000 0.16001 0.16012 Eigenvalues --- 0.19261 0.21999 0.22251 0.22803 0.23074 Eigenvalues --- 0.23846 0.24688 0.31296 0.32563 0.32768 Eigenvalues --- 0.33026 0.33095 0.33466 0.34878 0.34892 Eigenvalues --- 0.34986 0.35011 0.36575 0.38762 0.40387 Eigenvalues --- 0.41695 0.44166 0.45324 0.45857 0.46186 Eigenvalues --- 0.89768 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.03876536D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77454 -0.66364 -0.57915 0.46825 Iteration 1 RMS(Cart)= 0.00772357 RMS(Int)= 0.00004036 Iteration 2 RMS(Cart)= 0.00004950 RMS(Int)= 0.00000735 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63884 -0.00003 -0.00005 -0.00023 -0.00028 2.63856 R2 2.64412 0.00008 0.00003 0.00021 0.00023 2.64435 R3 2.05684 0.00001 -0.00003 0.00002 -0.00001 2.05683 R4 2.64644 0.00009 0.00035 0.00007 0.00042 2.64686 R5 2.05884 0.00000 0.00002 -0.00002 0.00000 2.05884 R6 2.66289 -0.00021 -0.00042 -0.00036 -0.00078 2.66211 R7 2.83881 0.00003 0.00018 -0.00011 0.00008 2.83889 R8 2.65501 0.00005 0.00037 0.00011 0.00048 2.65549 R9 2.80324 -0.00008 0.00025 0.00004 0.00028 2.80352 R10 2.63787 -0.00007 -0.00010 -0.00020 -0.00030 2.63757 R11 2.05669 0.00000 0.00008 -0.00004 0.00003 2.05673 R12 2.05843 0.00000 -0.00003 -0.00001 -0.00004 2.05839 R13 2.09217 -0.00004 0.00017 -0.00035 -0.00018 2.09199 R14 2.70696 0.00012 0.00020 0.00017 0.00037 2.70733 R15 2.09551 -0.00001 0.00024 -0.00019 0.00004 2.09555 R16 2.08910 0.00008 0.00027 0.00028 0.00055 2.08964 R17 3.48018 -0.00007 -0.00081 0.00005 -0.00076 3.47942 R18 2.10311 0.00004 0.00097 -0.00047 0.00050 2.10361 R19 3.17466 -0.00009 -0.00068 -0.00039 -0.00106 3.17360 R20 2.76765 0.00026 0.00069 0.00007 0.00076 2.76841 A1 2.09276 -0.00001 -0.00008 -0.00004 -0.00011 2.09264 A2 2.09493 0.00001 0.00001 0.00005 0.00006 2.09499 A3 2.09548 0.00000 0.00008 -0.00002 0.00005 2.09553 A4 2.09826 -0.00001 0.00021 -0.00002 0.00020 2.09846 A5 2.09120 0.00001 -0.00022 0.00014 -0.00008 2.09112 A6 2.09373 0.00000 0.00000 -0.00012 -0.00012 2.09361 A7 2.09505 -0.00001 -0.00013 0.00012 -0.00002 2.09503 A8 2.10774 0.00001 -0.00091 -0.00001 -0.00093 2.10681 A9 2.07969 -0.00001 0.00102 -0.00008 0.00096 2.08065 A10 2.08240 0.00005 -0.00010 -0.00002 -0.00011 2.08229 A11 2.10090 0.00009 0.00189 0.00057 0.00248 2.10338 A12 2.09940 -0.00014 -0.00175 -0.00058 -0.00233 2.09707 A13 2.09934 -0.00001 0.00024 0.00002 0.00026 2.09960 A14 2.09403 0.00000 -0.00001 -0.00010 -0.00011 2.09391 A15 2.08978 0.00001 -0.00022 0.00008 -0.00013 2.08964 A16 2.09828 -0.00002 -0.00015 0.00000 -0.00015 2.09813 A17 2.09298 0.00001 0.00013 -0.00006 0.00007 2.09306 A18 2.09192 0.00001 0.00003 0.00005 0.00008 2.09200 A19 1.96490 0.00001 0.00025 -0.00018 0.00006 1.96496 A20 1.90252 -0.00011 -0.00124 -0.00014 -0.00135 1.90117 A21 1.97731 0.00002 -0.00003 0.00025 0.00021 1.97752 A22 1.91489 0.00006 0.00112 -0.00053 0.00058 1.91548 A23 1.90205 -0.00001 0.00014 0.00006 0.00020 1.90225 A24 1.79416 0.00002 -0.00023 0.00058 0.00034 1.79449 A25 1.96418 -0.00003 -0.00161 -0.00035 -0.00195 1.96223 A26 1.97780 -0.00001 0.00273 0.00050 0.00322 1.98102 A27 1.91867 -0.00002 -0.00074 -0.00021 -0.00096 1.91771 A28 1.87469 -0.00005 -0.00154 -0.00059 -0.00213 1.87256 A29 1.82658 0.00005 0.00101 0.00037 0.00137 1.82795 A30 1.89455 0.00006 0.00005 0.00030 0.00035 1.89490 A31 1.77547 -0.00004 0.00040 0.00012 0.00053 1.77600 A32 1.80214 0.00001 0.00046 -0.00057 -0.00011 1.80202 A33 1.91064 0.00009 0.00100 0.00006 0.00106 1.91169 A34 2.08550 0.00005 -0.00116 -0.00023 -0.00136 2.08414 D1 -0.01585 0.00004 0.00036 0.00134 0.00171 -0.01414 D2 3.12447 0.00000 0.00094 -0.00041 0.00054 3.12501 D3 3.13177 0.00004 -0.00123 0.00272 0.00149 3.13326 D4 -0.01110 0.00000 -0.00065 0.00097 0.00032 -0.01078 D5 0.01345 -0.00002 -0.00021 -0.00094 -0.00115 0.01230 D6 -3.13018 -0.00001 -0.00009 -0.00046 -0.00056 -3.13074 D7 -3.13417 -0.00002 0.00138 -0.00232 -0.00093 -3.13510 D8 0.00539 -0.00001 0.00150 -0.00184 -0.00034 0.00505 D9 -0.00084 -0.00001 -0.00024 0.00029 0.00005 -0.00079 D10 3.10013 -0.00001 -0.00078 0.00110 0.00032 3.10045 D11 -3.14116 0.00003 -0.00082 0.00204 0.00122 -3.13993 D12 -0.04019 0.00003 -0.00136 0.00285 0.00149 -0.03869 D13 0.01977 -0.00005 -0.00005 -0.00231 -0.00236 0.01741 D14 -3.08857 -0.00008 -0.00248 -0.00109 -0.00358 -3.09215 D15 -3.08185 -0.00004 0.00052 -0.00310 -0.00258 -3.08443 D16 0.09300 -0.00008 -0.00191 -0.00189 -0.00380 0.08919 D17 1.89145 0.00002 -0.00240 0.00091 -0.00150 1.88996 D18 -2.26273 0.00003 -0.00168 0.00001 -0.00167 -2.26440 D19 -0.27676 0.00000 -0.00275 0.00077 -0.00198 -0.27874 D20 -1.29041 0.00002 -0.00296 0.00171 -0.00125 -1.29166 D21 0.83859 0.00002 -0.00224 0.00082 -0.00142 0.83717 D22 2.82456 0.00000 -0.00331 0.00158 -0.00173 2.82283 D23 -0.02221 0.00006 0.00020 0.00272 0.00292 -0.01929 D24 3.12955 0.00001 -0.00125 0.00258 0.00133 3.13087 D25 3.08616 0.00011 0.00272 0.00152 0.00423 3.09039 D26 -0.04527 0.00005 0.00127 0.00138 0.00264 -0.04263 D27 -2.85672 0.00010 0.01250 0.00345 0.01595 -2.84078 D28 -0.72531 0.00001 0.01131 0.00276 0.01406 -0.71125 D29 1.39798 0.00007 0.01270 0.00334 0.01604 1.41402 D30 0.31845 0.00006 0.01001 0.00466 0.01467 0.33312 D31 2.44986 -0.00003 0.00882 0.00398 0.01278 2.46265 D32 -1.71003 0.00002 0.01021 0.00456 0.01476 -1.69527 D33 0.00570 -0.00003 -0.00007 -0.00111 -0.00118 0.00452 D34 -3.13385 -0.00005 -0.00019 -0.00158 -0.00177 -3.13563 D35 3.13716 0.00002 0.00138 -0.00097 0.00041 3.13756 D36 -0.00240 0.00001 0.00126 -0.00144 -0.00018 -0.00258 D37 -1.09716 -0.00002 -0.00601 -0.00099 -0.00702 -1.10417 D38 1.06182 -0.00004 -0.00579 -0.00166 -0.00745 1.05436 D39 3.08341 -0.00001 -0.00527 -0.00152 -0.00681 3.07660 D40 0.43453 -0.00002 -0.01578 -0.00251 -0.01829 0.41624 D41 2.41537 0.00006 -0.01442 -0.00259 -0.01700 2.39837 D42 2.61506 -0.00010 -0.01712 -0.00306 -0.02019 2.59487 D43 -1.68728 -0.00001 -0.01576 -0.00314 -0.01890 -1.70618 D44 -1.70221 -0.00003 -0.01669 -0.00279 -0.01948 -1.72169 D45 0.27863 0.00006 -0.01533 -0.00287 -0.01819 0.26044 D46 0.45122 0.00003 0.01406 0.00170 0.01576 0.46698 D47 -1.44717 0.00000 0.01304 0.00225 0.01529 -1.43188 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.039866 0.001800 NO RMS Displacement 0.007721 0.001200 NO Predicted change in Energy=-4.036978D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.227672 0.327532 -0.128042 2 6 0 -2.156096 1.206731 0.040154 3 6 0 -0.857289 0.711040 0.211141 4 6 0 -0.627807 -0.678867 0.214898 5 6 0 -1.709752 -1.555158 0.024729 6 6 0 -3.001321 -1.053291 -0.142819 7 1 0 0.718477 1.678617 1.368932 8 1 0 -4.236700 0.716058 -0.252876 9 1 0 -2.331844 2.281947 0.035914 10 6 0 0.310427 1.647302 0.340321 11 6 0 0.733270 -1.216980 0.457494 12 1 0 -1.543264 -2.630684 0.015663 13 1 0 -3.835615 -1.739188 -0.284152 14 1 0 0.833404 -2.270853 0.137964 15 16 0 2.061911 -0.260933 -0.385601 16 8 0 1.335169 1.241202 -0.574828 17 8 0 3.110512 -0.172804 0.633631 18 1 0 0.945487 -1.231043 1.550170 19 1 0 0.082184 2.681303 0.011014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396265 0.000000 3 C 2.425044 1.400659 0.000000 4 C 2.808869 2.433451 1.408729 0.000000 5 C 2.423209 2.797766 2.428394 1.405224 0.000000 6 C 1.399330 2.419831 2.799111 2.429346 1.395741 7 H 4.431530 3.201796 2.181679 2.949917 4.261512 8 H 1.088427 2.157670 3.411122 3.897273 3.408952 9 H 2.156184 1.089493 2.161658 3.420847 3.887223 10 C 3.805168 2.523477 1.502276 2.511389 3.799536 11 C 4.291553 3.794335 2.511539 1.483559 2.503998 12 H 3.407187 3.886119 3.417001 2.165028 1.088373 13 H 2.159930 3.406523 3.888362 3.415167 2.156054 14 H 4.828530 4.586968 3.428628 2.162286 2.644368 15 S 5.328444 4.486300 3.134097 2.787446 4.008595 16 O 4.674818 3.545183 2.388658 2.857202 4.177396 17 O 6.403363 5.476540 4.086946 3.795586 5.051397 18 H 4.760336 4.224062 2.968953 2.136142 3.079336 19 H 4.063831 2.680505 2.191939 3.440406 4.599872 6 7 8 9 10 6 C 0.000000 7 H 4.856502 0.000000 8 H 2.160756 5.301940 0.000000 9 H 3.406458 3.383105 2.482718 0.000000 10 C 4.300500 1.107035 4.679259 2.734417 0.000000 11 C 3.786071 3.035691 5.379764 4.670668 2.897694 12 H 2.153884 5.051424 4.304346 4.975562 4.673621 13 H 1.089255 5.929067 2.487987 4.305031 5.389614 14 H 4.033164 4.138455 5.897487 5.545918 3.958080 15 S 5.130603 2.940248 6.375314 5.094016 2.689985 16 O 4.925085 2.085628 5.605814 3.860458 1.432658 17 O 6.223555 3.112918 7.453690 6.000192 3.352505 18 H 4.298267 2.924124 5.822133 5.037357 3.186205 19 H 4.845498 1.803937 4.752325 2.446965 1.108916 11 12 13 14 15 11 C 0.000000 12 H 2.715949 0.000000 13 H 4.658052 2.477807 0.000000 14 H 1.105792 2.406862 4.718113 0.000000 15 S 1.841229 4.332900 6.080818 2.413116 0.000000 16 O 2.733245 4.860613 5.975301 3.618615 1.679396 17 O 2.602424 5.299122 7.179455 3.135717 1.464980 18 H 1.113182 3.241541 5.146055 1.757297 2.436129 19 H 3.977419 5.555115 5.914136 5.010419 3.568385 16 17 18 19 16 O 0.000000 17 O 2.571309 0.000000 18 H 3.283209 2.578226 0.000000 19 H 1.996765 4.207653 4.291939 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 -3.168911 0.455358 -0.084697 2 6 0 -2.060465 1.284140 0.099756 3 6 0 -0.779426 0.731441 0.223490 4 6 0 -0.605163 -0.665161 0.163048 5 6 0 -1.724252 -1.489678 -0.043023 6 6 0 -2.997753 -0.931244 -0.163201 7 1 0 0.854204 1.585689 1.390212 8 1 0 -4.163854 0.887818 -0.172683 9 1 0 -2.193522 2.364524 0.145146 10 6 0 0.426621 1.615161 0.369510 11 6 0 0.737705 -1.265751 0.355254 12 1 0 -1.600701 -2.569432 -0.101533 13 1 0 -3.860996 -1.577432 -0.317239 14 1 0 0.790187 -2.307762 -0.011126 15 16 0 2.087653 -0.326080 -0.472260 16 8 0 1.417680 1.209948 -0.582390 17 8 0 3.157259 -0.323277 0.528790 18 1 0 0.969006 -1.335724 1.441891 19 1 0 0.233583 2.670628 0.089471 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4257673 0.6885829 0.5673917 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1082103575 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\product-min-jmol-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000232 0.000106 0.000219 Ang= -0.04 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) = -0.789668782889E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024383 0.000081410 0.000030259 2 6 -0.000094891 -0.000008537 -0.000046070 3 6 0.000022133 -0.000049395 -0.000026113 4 6 0.000050503 0.000112100 0.000030421 5 6 -0.000098672 -0.000044139 -0.000001384 6 6 0.000059967 -0.000076980 -0.000011680 7 1 0.000004585 -0.000009252 -0.000005041 8 1 -0.000005992 -0.000009113 -0.000027926 9 1 0.000014295 0.000005737 0.000003982 10 6 -0.000046289 0.000066597 0.000046303 11 6 0.000009216 -0.000023524 0.000118226 12 1 0.000005770 0.000003519 0.000034947 13 1 -0.000011165 0.000008251 0.000009736 14 1 0.000009783 -0.000017726 -0.000044143 15 16 -0.000016236 0.000093868 -0.000024033 16 8 0.000073295 -0.000061093 -0.000030519 17 8 0.000002084 -0.000014115 -0.000007282 18 1 -0.000019028 -0.000011508 -0.000079507 19 1 0.000016260 -0.000046101 0.000029824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118226 RMS 0.000045674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081525 RMS 0.000022752 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.52D-06 DEPred=-4.04D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 6.47D-02 DXNew= 8.4853D-01 1.9419D-01 Trust test= 1.37D+00 RLast= 6.47D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00127 0.01018 0.01396 0.01662 0.02004 Eigenvalues --- 0.02104 0.02111 0.02116 0.02120 0.02211 Eigenvalues --- 0.02514 0.04110 0.06426 0.06494 0.06907 Eigenvalues --- 0.07424 0.10206 0.11210 0.11494 0.11811 Eigenvalues --- 0.14788 0.16000 0.16001 0.16002 0.16030 Eigenvalues --- 0.19197 0.21999 0.22215 0.22743 0.23125 Eigenvalues --- 0.23785 0.24542 0.31279 0.32626 0.32897 Eigenvalues --- 0.32981 0.33111 0.33572 0.34878 0.34892 Eigenvalues --- 0.34986 0.35013 0.36619 0.38416 0.40340 Eigenvalues --- 0.41688 0.43962 0.45300 0.45833 0.46167 Eigenvalues --- 0.89674 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.80075439D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52471 -0.66897 -0.03308 0.39599 -0.21865 Iteration 1 RMS(Cart)= 0.00229116 RMS(Int)= 0.00001539 Iteration 2 RMS(Cart)= 0.00000278 RMS(Int)= 0.00001526 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63856 -0.00003 -0.00016 0.00001 -0.00016 2.63840 R2 2.64435 0.00006 0.00012 0.00010 0.00022 2.64457 R3 2.05683 0.00001 0.00001 0.00002 0.00002 2.05685 R4 2.64686 0.00006 0.00011 0.00014 0.00024 2.64711 R5 2.05884 0.00000 -0.00002 0.00003 0.00001 2.05885 R6 2.66211 -0.00003 -0.00030 0.00009 -0.00021 2.66191 R7 2.83889 0.00002 0.00005 0.00004 0.00008 2.83897 R8 2.65549 0.00007 0.00018 0.00013 0.00032 2.65580 R9 2.80352 0.00002 0.00013 0.00004 0.00017 2.80370 R10 2.63757 -0.00004 -0.00013 -0.00004 -0.00018 2.63739 R11 2.05673 0.00000 0.00000 -0.00001 -0.00001 2.05672 R12 2.05839 0.00000 -0.00001 0.00002 0.00000 2.05840 R13 2.09199 0.00000 -0.00023 0.00016 -0.00007 2.09192 R14 2.70733 0.00006 0.00018 0.00005 0.00022 2.70755 R15 2.09555 -0.00006 -0.00003 -0.00022 -0.00025 2.09530 R16 2.08964 0.00003 0.00028 -0.00004 0.00023 2.08988 R17 3.47942 0.00003 -0.00010 0.00032 0.00024 3.47965 R18 2.10361 -0.00008 -0.00008 -0.00027 -0.00035 2.10326 R19 3.17360 -0.00006 -0.00023 -0.00014 -0.00037 3.17323 R20 2.76841 0.00000 0.00017 -0.00009 0.00008 2.76850 A1 2.09264 0.00000 0.00002 0.00000 0.00002 2.09266 A2 2.09499 0.00001 0.00000 0.00011 0.00012 2.09511 A3 2.09553 -0.00002 -0.00002 -0.00011 -0.00013 2.09540 A4 2.09846 -0.00001 -0.00001 -0.00001 -0.00002 2.09844 A5 2.09112 0.00002 0.00004 0.00013 0.00016 2.09128 A6 2.09361 -0.00001 -0.00003 -0.00011 -0.00015 2.09346 A7 2.09503 0.00000 0.00003 0.00002 0.00004 2.09507 A8 2.10681 0.00002 0.00009 0.00000 0.00007 2.10688 A9 2.08065 -0.00002 -0.00011 -0.00001 -0.00010 2.08055 A10 2.08229 0.00000 0.00004 -0.00005 -0.00001 2.08227 A11 2.10338 0.00003 0.00043 0.00007 0.00053 2.10390 A12 2.09707 -0.00003 -0.00044 -0.00002 -0.00049 2.09659 A13 2.09960 0.00000 -0.00002 0.00002 0.00001 2.09960 A14 2.09391 -0.00001 -0.00001 -0.00010 -0.00011 2.09380 A15 2.08964 0.00001 0.00003 0.00008 0.00011 2.08975 A16 2.09813 0.00000 -0.00002 0.00003 0.00001 2.09814 A17 2.09306 -0.00001 -0.00002 -0.00012 -0.00013 2.09292 A18 2.09200 0.00001 0.00004 0.00009 0.00013 2.09212 A19 1.96496 0.00000 -0.00005 -0.00002 -0.00007 1.96489 A20 1.90117 0.00000 -0.00057 0.00025 -0.00031 1.90086 A21 1.97752 0.00001 0.00028 -0.00001 0.00026 1.97778 A22 1.91548 0.00001 -0.00009 0.00008 -0.00002 1.91546 A23 1.90225 0.00000 0.00010 -0.00009 0.00002 1.90227 A24 1.79449 -0.00001 0.00034 -0.00021 0.00012 1.79462 A25 1.96223 0.00000 -0.00041 0.00001 -0.00043 1.96180 A26 1.98102 -0.00002 0.00005 0.00014 0.00025 1.98127 A27 1.91771 0.00001 0.00011 0.00009 0.00018 1.91789 A28 1.87256 0.00000 -0.00071 0.00006 -0.00068 1.87188 A29 1.82795 0.00001 0.00050 -0.00012 0.00038 1.82833 A30 1.89490 0.00001 0.00053 -0.00020 0.00032 1.89521 A31 1.77600 0.00001 0.00004 0.00022 0.00035 1.77635 A32 1.80202 -0.00001 0.00002 -0.00006 -0.00006 1.80197 A33 1.91169 0.00001 0.00062 -0.00019 0.00041 1.91210 A34 2.08414 0.00001 -0.00001 -0.00015 -0.00010 2.08404 D1 -0.01414 0.00001 0.00074 0.00005 0.00078 -0.01335 D2 3.12501 0.00001 0.00065 0.00045 0.00110 3.12611 D3 3.13326 0.00001 0.00094 -0.00015 0.00079 3.13405 D4 -0.01078 0.00001 0.00085 0.00025 0.00111 -0.00967 D5 0.01230 -0.00001 -0.00092 -0.00021 -0.00113 0.01117 D6 -3.13074 -0.00001 -0.00080 -0.00034 -0.00113 -3.13188 D7 -3.13510 -0.00001 -0.00113 -0.00001 -0.00114 -3.13624 D8 0.00505 -0.00001 -0.00101 -0.00014 -0.00114 0.00390 D9 -0.00079 0.00001 0.00074 0.00025 0.00100 0.00021 D10 3.10045 0.00001 0.00096 0.00061 0.00157 3.10202 D11 -3.13993 0.00001 0.00084 -0.00015 0.00068 -3.13925 D12 -0.03869 0.00001 0.00105 0.00020 0.00125 -0.03744 D13 0.01741 -0.00002 -0.00203 -0.00039 -0.00242 0.01499 D14 -3.09215 -0.00003 -0.00265 -0.00065 -0.00330 -3.09545 D15 -3.08443 -0.00003 -0.00224 -0.00074 -0.00298 -3.08742 D16 0.08919 -0.00003 -0.00286 -0.00100 -0.00386 0.08533 D17 1.88996 0.00001 0.00222 -0.00009 0.00212 1.89208 D18 -2.26440 0.00001 0.00167 0.00016 0.00184 -2.26256 D19 -0.27874 0.00001 0.00190 0.00005 0.00195 -0.27679 D20 -1.29166 0.00002 0.00244 0.00026 0.00269 -1.28897 D21 0.83717 0.00002 0.00189 0.00051 0.00241 0.83958 D22 2.82283 0.00001 0.00211 0.00040 0.00252 2.82535 D23 -0.01929 0.00002 0.00185 0.00023 0.00208 -0.01721 D24 3.13087 0.00002 0.00225 -0.00004 0.00221 3.13309 D25 3.09039 0.00003 0.00248 0.00049 0.00297 3.09336 D26 -0.04263 0.00003 0.00288 0.00022 0.00311 -0.03953 D27 -2.84078 0.00003 0.00341 0.00086 0.00425 -2.83652 D28 -0.71125 0.00001 0.00218 0.00105 0.00321 -0.70804 D29 1.41402 0.00002 0.00297 0.00095 0.00393 1.41795 D30 0.33312 0.00003 0.00278 0.00060 0.00336 0.33648 D31 2.46265 0.00001 0.00154 0.00079 0.00232 2.46496 D32 -1.69527 0.00001 0.00234 0.00069 0.00303 -1.69224 D33 0.00452 0.00000 -0.00038 0.00007 -0.00032 0.00420 D34 -3.13563 0.00000 -0.00050 0.00019 -0.00031 -3.13594 D35 3.13756 -0.00001 -0.00078 0.00033 -0.00045 3.13712 D36 -0.00258 0.00000 -0.00090 0.00046 -0.00044 -0.00302 D37 -1.10417 0.00000 -0.00047 0.00021 -0.00027 -1.10445 D38 1.05436 0.00000 -0.00096 0.00040 -0.00057 1.05379 D39 3.07660 0.00000 -0.00071 0.00022 -0.00050 3.07611 D40 0.41624 0.00000 -0.00076 -0.00038 -0.00114 0.41510 D41 2.39837 0.00002 -0.00007 -0.00052 -0.00059 2.39778 D42 2.59487 -0.00001 -0.00179 -0.00023 -0.00202 2.59285 D43 -1.70618 0.00000 -0.00111 -0.00037 -0.00148 -1.70766 D44 -1.72169 0.00000 -0.00132 -0.00044 -0.00177 -1.72346 D45 0.26044 0.00001 -0.00063 -0.00059 -0.00122 0.25922 D46 0.46698 -0.00002 0.00010 -0.00023 -0.00012 0.46686 D47 -1.43188 -0.00001 -0.00014 -0.00020 -0.00035 -1.43223 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.010517 0.001800 NO RMS Displacement 0.002291 0.001200 NO Predicted change in Energy=-5.338592D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.227532 0.327611 -0.129825 2 6 0 -2.156084 1.206885 0.038105 3 6 0 -0.857371 0.711234 0.210975 4 6 0 -0.627846 -0.678551 0.215681 5 6 0 -1.710109 -1.555139 0.027468 6 6 0 -3.001437 -1.053401 -0.141530 7 1 0 0.718021 1.677084 1.370640 8 1 0 -4.236362 0.715969 -0.256867 9 1 0 -2.331587 2.282140 0.032523 10 6 0 0.310187 1.647515 0.341931 11 6 0 0.733542 -1.217130 0.456053 12 1 0 -1.543792 -2.630707 0.021228 13 1 0 -3.835923 -1.739325 -0.281611 14 1 0 0.833314 -2.270140 0.133152 15 16 0 2.061841 -0.259539 -0.386103 16 8 0 1.335113 1.242589 -0.573713 17 8 0 3.110814 -0.172947 0.632943 18 1 0 0.946546 -1.234170 1.548347 19 1 0 0.082146 2.681953 0.014307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396182 0.000000 3 C 2.425072 1.400788 0.000000 4 C 2.808934 2.433499 1.408619 0.000000 5 C 2.423234 2.797818 2.428433 1.405391 0.000000 6 C 1.399447 2.419873 2.799146 2.429413 1.395647 7 H 4.431688 3.202689 2.181639 2.948611 4.259952 8 H 1.088439 2.157676 3.411228 3.897356 3.408920 9 H 2.156214 1.089498 2.161690 3.420815 3.887284 10 C 3.805280 2.523679 1.502319 2.511261 3.799668 11 C 4.291805 3.794795 2.511903 1.483652 2.503870 12 H 3.407264 3.886167 3.416980 2.165105 1.088369 13 H 2.159955 3.406498 3.888400 3.415304 2.156048 14 H 4.827830 4.586419 3.428275 2.162164 2.644125 15 S 5.328029 4.485670 3.133800 2.787854 4.009641 16 O 4.674607 3.544581 2.388527 2.857819 4.178765 17 O 6.403671 5.477041 4.087337 3.795697 5.051569 18 H 4.762179 4.226806 2.971073 2.136216 3.077971 19 H 4.064194 2.680684 2.192055 3.440586 4.600576 6 7 8 9 10 6 C 0.000000 7 H 4.855572 0.000000 8 H 2.160790 5.302682 0.000000 9 H 3.406587 3.384783 2.482903 0.000000 10 C 4.300644 1.106998 4.679471 2.734493 0.000000 11 C 3.786025 3.035323 5.380063 4.671112 2.898007 12 H 2.153860 5.049136 4.304360 4.975622 4.673679 13 H 1.089257 5.927916 2.487857 4.305101 5.389779 14 H 4.032520 4.138267 5.896658 5.545267 3.957938 15 S 5.130966 2.939815 6.374612 5.092896 2.689829 16 O 4.925852 2.085689 5.605271 3.859129 1.432775 17 O 6.223714 3.113242 7.454055 6.000640 3.352952 18 H 4.298247 2.925612 5.824464 5.040666 3.188181 19 H 4.846199 1.803812 4.752699 2.446689 1.108784 11 12 13 14 15 11 C 0.000000 12 H 2.715423 0.000000 13 H 4.657988 2.477930 0.000000 14 H 1.105916 2.406900 4.717581 0.000000 15 S 1.841354 4.334622 6.081472 2.412763 0.000000 16 O 2.733591 4.862558 5.976349 3.618111 1.679201 17 O 2.602504 5.299069 7.179631 3.136083 1.465025 18 H 1.112999 3.237930 5.145477 1.757508 2.436367 19 H 3.977726 5.555905 5.914942 5.010151 3.568178 16 17 18 19 16 O 0.000000 17 O 2.571550 0.000000 18 H 3.284578 2.578413 0.000000 19 H 1.996864 4.207850 4.293773 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 -3.168709 0.455783 -0.086398 2 6 0 -2.060239 1.284359 0.098206 3 6 0 -0.779369 0.731318 0.223618 4 6 0 -0.605308 -0.665213 0.163503 5 6 0 -1.724844 -1.489791 -0.041030 6 6 0 -2.998023 -0.931132 -0.162457 7 1 0 0.853978 1.582932 1.392584 8 1 0 -4.163414 0.888396 -0.176438 9 1 0 -2.192867 2.364838 0.142736 10 6 0 0.426719 1.614687 0.371855 11 6 0 0.737690 -1.266528 0.353235 12 1 0 -1.601620 -2.569701 -0.097199 13 1 0 -3.861556 -1.577158 -0.315562 14 1 0 0.789594 -2.307359 -0.016937 15 16 0 2.087582 -0.325229 -0.472799 16 8 0 1.417954 1.210897 -0.580642 17 8 0 3.157462 -0.324627 0.528028 18 1 0 0.969602 -1.340021 1.439321 19 1 0 0.234143 2.670671 0.093982 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254788 0.6885694 0.5673295 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1008984104 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\product-min-jmol-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000244 -0.000004 0.000042 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) = -0.789677485628E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025188 0.000040161 0.000013719 2 6 -0.000030779 -0.000024873 0.000001604 3 6 0.000014857 -0.000015938 0.000006271 4 6 0.000026893 0.000017610 -0.000009995 5 6 -0.000039791 0.000012102 -0.000005078 6 6 0.000039226 -0.000026165 0.000002235 7 1 0.000007351 -0.000005721 0.000009180 8 1 0.000000274 -0.000006957 -0.000008787 9 1 0.000009869 -0.000000330 -0.000005242 10 6 -0.000042096 -0.000010039 -0.000034822 11 6 -0.000044432 -0.000005816 0.000040915 12 1 0.000007481 0.000003668 0.000002812 13 1 -0.000006333 0.000005121 0.000005489 14 1 0.000002128 0.000011244 0.000002435 15 16 0.000032299 0.000024181 0.000011070 16 8 0.000031454 -0.000007845 0.000019682 17 8 -0.000043419 0.000000209 -0.000032161 18 1 0.000008227 -0.000004408 -0.000027740 19 1 0.000001604 -0.000006203 0.000008413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044432 RMS 0.000020610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053447 RMS 0.000010836 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.70D-07 DEPred=-5.34D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.41D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00123 0.00723 0.01368 0.01645 0.01974 Eigenvalues --- 0.02100 0.02112 0.02115 0.02123 0.02220 Eigenvalues --- 0.02536 0.04107 0.06424 0.06568 0.07026 Eigenvalues --- 0.07527 0.10225 0.11210 0.11481 0.11816 Eigenvalues --- 0.14780 0.15938 0.16000 0.16001 0.16003 Eigenvalues --- 0.19345 0.22000 0.22255 0.22764 0.23051 Eigenvalues --- 0.23703 0.24583 0.31379 0.32520 0.32693 Eigenvalues --- 0.32967 0.33074 0.33637 0.34879 0.34892 Eigenvalues --- 0.34986 0.35013 0.36629 0.38090 0.40370 Eigenvalues --- 0.41698 0.43766 0.45229 0.45796 0.46242 Eigenvalues --- 0.90295 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.21207794D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23104 -0.25728 -0.04030 0.08530 -0.01876 Iteration 1 RMS(Cart)= 0.00051992 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63840 -0.00004 -0.00002 -0.00009 -0.00010 2.63830 R2 2.64457 0.00001 0.00004 0.00000 0.00004 2.64461 R3 2.05685 0.00000 0.00001 -0.00001 0.00000 2.05685 R4 2.64711 -0.00001 0.00003 -0.00003 -0.00001 2.64710 R5 2.05885 0.00000 0.00000 -0.00001 -0.00001 2.05885 R6 2.66191 -0.00003 0.00000 -0.00010 -0.00010 2.66181 R7 2.83897 -0.00002 0.00000 -0.00009 -0.00009 2.83888 R8 2.65580 0.00000 0.00003 -0.00001 0.00001 2.65582 R9 2.80370 -0.00002 0.00000 -0.00009 -0.00009 2.80360 R10 2.63739 -0.00003 -0.00003 -0.00007 -0.00009 2.63730 R11 2.05672 0.00000 -0.00001 0.00000 -0.00001 2.05671 R12 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R13 2.09192 0.00001 -0.00001 0.00005 0.00004 2.09196 R14 2.70755 0.00000 0.00002 -0.00001 0.00001 2.70756 R15 2.09530 -0.00001 -0.00008 0.00003 -0.00005 2.09525 R16 2.08988 -0.00001 0.00001 -0.00004 -0.00003 2.08985 R17 3.47965 0.00001 0.00012 0.00001 0.00012 3.47978 R18 2.10326 -0.00003 -0.00014 0.00002 -0.00013 2.10314 R19 3.17323 -0.00003 -0.00003 -0.00004 -0.00007 3.17316 R20 2.76850 -0.00005 -0.00004 -0.00004 -0.00008 2.76842 A1 2.09266 0.00000 0.00001 -0.00001 0.00000 2.09266 A2 2.09511 0.00001 0.00003 0.00004 0.00007 2.09518 A3 2.09540 -0.00001 -0.00003 -0.00003 -0.00006 2.09533 A4 2.09844 0.00000 -0.00002 0.00001 -0.00001 2.09843 A5 2.09128 0.00001 0.00005 0.00003 0.00009 2.09137 A6 2.09346 -0.00001 -0.00003 -0.00004 -0.00007 2.09339 A7 2.09507 0.00001 0.00002 0.00001 0.00003 2.09510 A8 2.10688 -0.00001 0.00007 -0.00005 0.00002 2.10690 A9 2.08055 0.00000 -0.00008 0.00004 -0.00004 2.08051 A10 2.08227 0.00000 0.00000 -0.00001 0.00000 2.08227 A11 2.10390 0.00000 -0.00003 0.00002 -0.00002 2.10389 A12 2.09659 0.00000 0.00003 -0.00001 0.00002 2.09661 A13 2.09960 0.00000 -0.00001 0.00000 -0.00001 2.09959 A14 2.09380 -0.00001 -0.00003 -0.00004 -0.00007 2.09373 A15 2.08975 0.00001 0.00004 0.00004 0.00008 2.08983 A16 2.09814 0.00000 0.00001 -0.00001 0.00001 2.09815 A17 2.09292 -0.00001 -0.00004 -0.00004 -0.00007 2.09285 A18 2.09212 0.00001 0.00002 0.00004 0.00007 2.09219 A19 1.96489 -0.00001 -0.00003 -0.00008 -0.00011 1.96478 A20 1.90086 0.00001 0.00006 0.00004 0.00010 1.90096 A21 1.97778 0.00000 0.00003 0.00005 0.00008 1.97786 A22 1.91546 -0.00001 -0.00006 -0.00006 -0.00012 1.91534 A23 1.90227 0.00000 -0.00001 0.00000 -0.00001 1.90226 A24 1.79462 0.00000 0.00001 0.00005 0.00007 1.79468 A25 1.96180 0.00000 0.00003 -0.00004 -0.00001 1.96180 A26 1.98127 0.00000 -0.00011 0.00001 -0.00010 1.98117 A27 1.91789 0.00001 0.00007 0.00015 0.00023 1.91812 A28 1.87188 0.00000 0.00000 -0.00008 -0.00007 1.87180 A29 1.82833 0.00000 -0.00002 0.00000 -0.00002 1.82831 A30 1.89521 -0.00001 0.00003 -0.00005 -0.00002 1.89519 A31 1.77635 0.00000 0.00005 0.00002 0.00006 1.77641 A32 1.80197 -0.00001 -0.00005 -0.00004 -0.00009 1.80188 A33 1.91210 0.00000 -0.00003 -0.00003 -0.00006 1.91205 A34 2.08404 -0.00001 0.00004 0.00000 0.00004 2.08408 D1 -0.01335 0.00000 0.00017 -0.00006 0.00011 -0.01324 D2 3.12611 0.00000 0.00007 -0.00002 0.00005 3.12616 D3 3.13405 0.00000 0.00029 -0.00008 0.00022 3.13427 D4 -0.00967 0.00000 0.00019 -0.00004 0.00016 -0.00951 D5 0.01117 0.00000 -0.00018 -0.00011 -0.00028 0.01089 D6 -3.13188 0.00000 -0.00016 -0.00014 -0.00029 -3.13217 D7 -3.13624 -0.00001 -0.00030 -0.00009 -0.00039 -3.13662 D8 0.00390 -0.00001 -0.00028 -0.00012 -0.00040 0.00351 D9 0.00021 0.00000 0.00012 0.00013 0.00025 0.00046 D10 3.10202 0.00000 0.00026 0.00014 0.00040 3.10242 D11 -3.13925 0.00000 0.00022 0.00009 0.00031 -3.13894 D12 -0.03744 0.00001 0.00036 0.00010 0.00046 -0.03698 D13 0.01499 0.00000 -0.00040 -0.00004 -0.00044 0.01456 D14 -3.09545 0.00000 -0.00039 -0.00006 -0.00046 -3.09590 D15 -3.08742 0.00000 -0.00054 -0.00005 -0.00059 -3.08801 D16 0.08533 0.00000 -0.00054 -0.00007 -0.00061 0.08472 D17 1.89208 0.00000 0.00045 0.00008 0.00053 1.89261 D18 -2.26256 0.00000 0.00040 -0.00002 0.00038 -2.26218 D19 -0.27679 0.00001 0.00047 0.00010 0.00057 -0.27622 D20 -1.28897 0.00001 0.00060 0.00009 0.00069 -1.28828 D21 0.83958 0.00000 0.00054 -0.00001 0.00053 0.84011 D22 2.82535 0.00001 0.00061 0.00011 0.00072 2.82607 D23 -0.01721 0.00000 0.00039 -0.00013 0.00027 -0.01694 D24 3.13309 0.00000 0.00034 0.00002 0.00036 3.13344 D25 3.09336 0.00000 0.00038 -0.00010 0.00029 3.09365 D26 -0.03953 0.00000 0.00033 0.00005 0.00038 -0.03915 D27 -2.83652 0.00000 -0.00009 0.00021 0.00012 -2.83640 D28 -0.70804 0.00000 -0.00015 0.00009 -0.00006 -0.70810 D29 1.41795 0.00000 -0.00013 0.00014 0.00001 1.41795 D30 0.33648 0.00001 -0.00008 0.00018 0.00010 0.33659 D31 2.46496 0.00001 -0.00014 0.00006 -0.00008 2.46489 D32 -1.69224 0.00000 -0.00012 0.00011 -0.00001 -1.69225 D33 0.00420 0.00000 -0.00011 0.00020 0.00009 0.00430 D34 -3.13594 0.00000 -0.00013 0.00023 0.00010 -3.13583 D35 3.13712 0.00000 -0.00005 0.00005 0.00000 3.13712 D36 -0.00302 0.00000 -0.00007 0.00009 0.00001 -0.00301 D37 -1.10445 0.00001 0.00036 0.00013 0.00049 -1.10396 D38 1.05379 0.00000 0.00032 0.00002 0.00034 1.05413 D39 3.07611 0.00000 0.00028 0.00003 0.00031 3.07642 D40 0.41510 0.00000 0.00079 -0.00001 0.00078 0.41588 D41 2.39778 0.00000 0.00076 -0.00005 0.00071 2.39849 D42 2.59285 0.00000 0.00075 -0.00011 0.00065 2.59349 D43 -1.70766 0.00000 0.00072 -0.00015 0.00058 -1.70708 D44 -1.72346 0.00000 0.00075 -0.00017 0.00057 -1.72289 D45 0.25922 -0.00001 0.00072 -0.00021 0.00051 0.25972 D46 0.46686 -0.00002 -0.00092 -0.00010 -0.00102 0.46584 D47 -1.43223 0.00000 -0.00088 -0.00006 -0.00093 -1.43316 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002065 0.001800 NO RMS Displacement 0.000520 0.001200 YES Predicted change in Energy=-3.857034D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.227472 0.327622 -0.130226 2 6 0 -2.156077 1.206878 0.037676 3 6 0 -0.857424 0.711224 0.210952 4 6 0 -0.627883 -0.678506 0.215794 5 6 0 -1.710166 -1.555134 0.027832 6 6 0 -3.001426 -1.053425 -0.141364 7 1 0 0.717798 1.676432 1.371189 8 1 0 -4.236261 0.715910 -0.257792 9 1 0 -2.331448 2.282149 0.031715 10 6 0 0.310058 1.647453 0.342404 11 6 0 0.733515 -1.216990 0.456017 12 1 0 -1.543814 -2.630694 0.022043 13 1 0 -3.835991 -1.739315 -0.281158 14 1 0 0.833301 -2.269984 0.133123 15 16 0 2.061559 -0.259364 -0.386645 16 8 0 1.335185 1.243019 -0.573243 17 8 0 3.111062 -0.173418 0.631850 18 1 0 0.946902 -1.233985 1.548168 19 1 0 0.082063 2.682059 0.015369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396126 0.000000 3 C 2.425012 1.400784 0.000000 4 C 2.808895 2.433470 1.408568 0.000000 5 C 2.423215 2.797792 2.428390 1.405397 0.000000 6 C 1.399469 2.419843 2.799081 2.429369 1.395597 7 H 4.431557 3.202795 2.181537 2.948140 4.259417 8 H 1.088437 2.157665 3.411200 3.897316 3.408868 9 H 2.156214 1.089495 2.161638 3.420746 3.887255 10 C 3.805188 2.523646 1.502271 2.511145 3.799582 11 C 4.291728 3.794718 2.511803 1.483603 2.503849 12 H 3.407275 3.886137 3.416904 2.165065 1.088364 13 H 2.159931 3.406437 3.888338 3.415294 2.156045 14 H 4.827711 4.586291 3.428150 2.162105 2.644111 15 S 5.327678 4.485350 3.133628 2.787778 4.009578 16 O 4.674619 3.544495 2.388578 2.858055 4.179128 17 O 6.403813 5.477318 4.087619 3.795778 5.051556 18 H 4.762460 4.227041 2.971125 2.136288 3.078078 19 H 4.064184 2.680658 2.192049 3.440580 4.600656 6 7 8 9 10 6 C 0.000000 7 H 4.855158 0.000000 8 H 2.160769 5.302724 0.000000 9 H 3.406594 3.385113 2.482989 0.000000 10 C 4.300547 1.107019 4.679426 2.734397 0.000000 11 C 3.785948 3.034745 5.379991 4.670975 2.897802 12 H 2.153859 5.048407 4.304339 4.975589 4.673544 13 H 1.089259 5.927442 2.487748 4.305080 5.389689 14 H 4.032430 4.137675 5.896511 5.545074 3.957764 15 S 5.130741 2.939895 6.374190 5.092428 2.689836 16 O 4.926091 2.085625 5.605209 3.858752 1.432782 17 O 6.223727 3.113886 7.454229 6.000908 3.353353 18 H 4.298420 2.924780 5.824840 5.040875 3.187809 19 H 4.846268 1.803800 4.752713 2.446473 1.108757 11 12 13 14 15 11 C 0.000000 12 H 2.715349 0.000000 13 H 4.657965 2.478016 0.000000 14 H 1.105900 2.406891 4.717576 0.000000 15 S 1.841419 4.334621 6.081321 2.412751 0.000000 16 O 2.733684 4.862988 5.976679 3.618292 1.679164 17 O 2.602439 5.298862 7.179635 3.135684 1.464983 18 H 1.112932 3.237827 5.145664 1.757428 2.436359 19 H 3.977580 5.555975 5.915033 5.010086 3.568191 16 17 18 19 16 O 0.000000 17 O 2.571436 0.000000 18 H 3.284311 2.578378 0.000000 19 H 1.996901 4.208163 4.293346 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 -3.168611 0.455790 -0.086912 2 6 0 -2.060203 1.284342 0.097763 3 6 0 -0.779400 0.731273 0.223672 4 6 0 -0.605322 -0.665209 0.163689 5 6 0 -1.724863 -1.489828 -0.040693 6 6 0 -2.997966 -0.931182 -0.162411 7 1 0 0.853677 1.582201 1.393324 8 1 0 -4.163277 0.888362 -0.177550 9 1 0 -2.192703 2.364848 0.141917 10 6 0 0.426613 1.614562 0.372511 11 6 0 0.737669 -1.266434 0.353371 12 1 0 -1.601598 -2.569751 -0.096420 13 1 0 -3.861564 -1.577177 -0.315303 14 1 0 0.789611 -2.307245 -0.016804 15 16 0 2.087369 -0.325065 -0.473042 16 8 0 1.418140 1.211264 -0.579901 17 8 0 3.157665 -0.325123 0.527278 18 1 0 0.969879 -1.339908 1.439326 19 1 0 0.234129 2.670691 0.095232 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255107 0.6885917 0.5673345 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1030279992 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\product-min-jmol-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 -0.000003 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677986613E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003715 0.000021274 0.000001087 2 6 -0.000023780 0.000006369 -0.000000397 3 6 0.000018520 -0.000005409 0.000004739 4 6 0.000016772 0.000002887 0.000000407 5 6 -0.000023300 -0.000008588 0.000000204 6 6 0.000007411 -0.000020835 -0.000001944 7 1 0.000004749 0.000001424 0.000008714 8 1 -0.000002139 -0.000002478 -0.000000689 9 1 0.000001774 0.000003245 -0.000002032 10 6 -0.000005826 0.000000872 -0.000014950 11 6 -0.000012719 -0.000008849 0.000002869 12 1 0.000003187 -0.000001998 -0.000003337 13 1 -0.000003506 0.000000958 0.000001836 14 1 0.000002821 -0.000001439 0.000002081 15 16 0.000015756 0.000008252 0.000009678 16 8 0.000008047 0.000002942 0.000004835 17 8 -0.000011569 0.000000078 -0.000012556 18 1 0.000005411 -0.000000017 -0.000000553 19 1 0.000002107 0.000001311 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023780 RMS 0.000008780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025313 RMS 0.000005072 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.01D-08 DEPred=-3.86D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.13D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00121 0.00719 0.01332 0.01639 0.01958 Eigenvalues --- 0.02035 0.02112 0.02113 0.02118 0.02242 Eigenvalues --- 0.02558 0.04140 0.06425 0.06521 0.06806 Eigenvalues --- 0.07363 0.09947 0.11196 0.11463 0.11828 Eigenvalues --- 0.14825 0.15442 0.16000 0.16002 0.16009 Eigenvalues --- 0.18812 0.21998 0.22242 0.22756 0.22861 Eigenvalues --- 0.23784 0.24545 0.31496 0.31845 0.32696 Eigenvalues --- 0.32954 0.33247 0.34026 0.34887 0.34901 Eigenvalues --- 0.34989 0.35045 0.36295 0.37993 0.40569 Eigenvalues --- 0.41684 0.43135 0.44992 0.45804 0.50588 Eigenvalues --- 0.88076 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.42032858D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01952 0.02317 -0.06644 0.03065 -0.00690 Iteration 1 RMS(Cart)= 0.00007642 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63830 0.00000 0.00000 0.00000 -0.00001 2.63829 R2 2.64461 0.00002 0.00000 0.00004 0.00005 2.64466 R3 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R4 2.64710 0.00003 0.00000 0.00005 0.00006 2.64716 R5 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R6 2.66181 0.00001 0.00001 0.00001 0.00001 2.66182 R7 2.83888 0.00001 0.00000 0.00001 0.00001 2.83890 R8 2.65582 0.00002 0.00001 0.00005 0.00005 2.65587 R9 2.80360 0.00000 0.00000 0.00000 0.00000 2.80360 R10 2.63730 0.00000 0.00000 -0.00001 -0.00001 2.63728 R11 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R12 2.05840 0.00000 0.00000 0.00001 0.00001 2.05841 R13 2.09196 0.00001 0.00000 0.00003 0.00004 2.09200 R14 2.70756 0.00000 0.00000 0.00000 0.00000 2.70756 R15 2.09525 0.00000 -0.00001 0.00001 0.00000 2.09524 R16 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 R17 3.47978 0.00001 0.00002 0.00004 0.00006 3.47984 R18 2.10314 0.00000 -0.00002 0.00001 -0.00002 2.10312 R19 3.17316 0.00000 0.00000 -0.00001 -0.00001 3.17315 R20 2.76842 -0.00002 -0.00001 -0.00002 -0.00003 2.76839 A1 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A2 2.09518 0.00000 0.00000 0.00002 0.00003 2.09521 A3 2.09533 0.00000 -0.00001 -0.00002 -0.00003 2.09531 A4 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A5 2.09137 0.00000 0.00001 0.00001 0.00002 2.09139 A6 2.09339 0.00000 -0.00001 -0.00002 -0.00002 2.09336 A7 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A8 2.10690 0.00000 0.00002 -0.00003 -0.00001 2.10689 A9 2.08051 0.00000 -0.00002 0.00003 0.00001 2.08053 A10 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A11 2.10389 0.00000 -0.00002 0.00001 0.00000 2.10388 A12 2.09661 0.00001 0.00002 -0.00001 0.00001 2.09662 A13 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A14 2.09373 0.00000 0.00000 -0.00002 -0.00003 2.09371 A15 2.08983 0.00000 0.00001 0.00001 0.00002 2.08985 A16 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A17 2.09285 0.00000 -0.00001 -0.00002 -0.00003 2.09282 A18 2.09219 0.00000 0.00001 0.00002 0.00002 2.09221 A19 1.96478 0.00000 -0.00001 -0.00002 -0.00002 1.96476 A20 1.90096 0.00000 0.00001 0.00004 0.00006 1.90102 A21 1.97786 0.00000 0.00001 0.00002 0.00003 1.97789 A22 1.91534 0.00000 -0.00001 -0.00003 -0.00004 1.91530 A23 1.90226 0.00000 0.00000 -0.00001 -0.00002 1.90224 A24 1.79468 0.00000 0.00000 0.00000 -0.00001 1.79468 A25 1.96180 0.00000 0.00002 0.00002 0.00004 1.96184 A26 1.98117 0.00000 -0.00004 0.00002 -0.00002 1.98115 A27 1.91812 0.00000 0.00003 0.00003 0.00005 1.91817 A28 1.87180 0.00000 0.00001 -0.00001 0.00000 1.87180 A29 1.82831 0.00000 -0.00001 -0.00001 -0.00002 1.82829 A30 1.89519 -0.00001 0.00000 -0.00006 -0.00006 1.89513 A31 1.77641 0.00000 0.00001 0.00003 0.00004 1.77645 A32 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A33 1.91205 0.00000 -0.00001 -0.00001 -0.00001 1.91203 A34 2.08408 0.00000 0.00002 0.00000 0.00002 2.08410 D1 -0.01324 0.00000 -0.00001 0.00001 0.00000 -0.01324 D2 3.12616 0.00000 0.00004 -0.00009 -0.00005 3.12611 D3 3.13427 0.00000 -0.00001 0.00005 0.00003 3.13430 D4 -0.00951 0.00000 0.00004 -0.00006 -0.00001 -0.00953 D5 0.01089 0.00000 -0.00002 -0.00001 -0.00003 0.01085 D6 -3.13217 0.00000 -0.00004 -0.00001 -0.00005 -3.13222 D7 -3.13662 0.00000 -0.00002 -0.00005 -0.00007 -3.13669 D8 0.00351 0.00000 -0.00004 -0.00005 -0.00009 0.00342 D9 0.00046 0.00000 0.00005 0.00000 0.00005 0.00051 D10 3.10242 0.00000 0.00007 0.00001 0.00008 3.10250 D11 -3.13894 0.00000 -0.00001 0.00010 0.00010 -3.13885 D12 -0.03698 0.00000 0.00002 0.00011 0.00013 -0.03685 D13 0.01456 0.00000 -0.00005 0.00000 -0.00005 0.01450 D14 -3.09590 0.00000 -0.00006 0.00001 -0.00005 -3.09595 D15 -3.08801 0.00000 -0.00007 -0.00001 -0.00008 -3.08809 D16 0.08472 0.00000 -0.00009 0.00001 -0.00008 0.08464 D17 1.89261 0.00000 0.00009 -0.00008 0.00001 1.89263 D18 -2.26218 0.00000 0.00009 -0.00010 -0.00001 -2.26219 D19 -0.27622 0.00000 0.00010 -0.00006 0.00003 -0.27619 D20 -1.28828 0.00000 0.00012 -0.00007 0.00005 -1.28824 D21 0.84011 0.00000 0.00011 -0.00009 0.00002 0.84013 D22 2.82607 0.00000 0.00012 -0.00006 0.00007 2.82614 D23 -0.01694 0.00000 0.00001 0.00000 0.00002 -0.01692 D24 3.13344 0.00000 0.00007 -0.00010 -0.00004 3.13341 D25 3.09365 0.00000 0.00002 -0.00001 0.00001 3.09366 D26 -0.03915 0.00000 0.00008 -0.00012 -0.00004 -0.03919 D27 -2.83640 0.00000 -0.00009 0.00010 0.00001 -2.83638 D28 -0.70810 0.00000 -0.00010 0.00012 0.00003 -0.70807 D29 1.41795 0.00000 -0.00010 0.00009 -0.00002 1.41794 D30 0.33659 0.00000 -0.00010 0.00012 0.00002 0.33660 D31 2.46489 0.00000 -0.00011 0.00014 0.00003 2.46492 D32 -1.69225 0.00000 -0.00011 0.00010 -0.00001 -1.69226 D33 0.00430 0.00000 0.00002 0.00001 0.00003 0.00432 D34 -3.13583 0.00000 0.00004 0.00000 0.00005 -3.13579 D35 3.13712 0.00000 -0.00003 0.00011 0.00008 3.13720 D36 -0.00301 0.00000 -0.00001 0.00011 0.00010 -0.00291 D37 -1.10396 0.00000 0.00010 0.00006 0.00017 -1.10379 D38 1.05413 0.00000 0.00010 0.00005 0.00015 1.05428 D39 3.07642 0.00000 0.00009 0.00002 0.00011 3.07653 D40 0.41588 0.00000 0.00024 -0.00013 0.00011 0.41600 D41 2.39849 0.00000 0.00024 -0.00013 0.00011 2.39860 D42 2.59349 0.00000 0.00024 -0.00009 0.00015 2.59364 D43 -1.70708 0.00000 0.00024 -0.00009 0.00015 -1.70693 D44 -1.72289 0.00000 0.00023 -0.00014 0.00009 -1.72279 D45 0.25972 0.00000 0.00023 -0.00014 0.00009 0.25982 D46 0.46584 0.00000 -0.00025 0.00004 -0.00021 0.46563 D47 -1.43316 0.00000 -0.00025 0.00003 -0.00022 -1.43338 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000305 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-5.485858D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4008 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0895 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5023 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4054 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0893 -DE/DX = 0.0 ! ! R13 R(7,10) 1.107 -DE/DX = 0.0 ! ! R14 R(10,16) 1.4328 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1088 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1059 -DE/DX = 0.0 ! ! R17 R(11,15) 1.8414 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1129 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6792 -DE/DX = 0.0 ! ! R20 R(15,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9005 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0448 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0539 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2311 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.8266 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9422 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0405 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.7165 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.2046 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3052 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.5438 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1269 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2978 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.962 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.7382 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2149 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.9115 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.8736 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.5738 -DE/DX = 0.0 ! ! A20 A(3,10,16) 108.917 -DE/DX = 0.0 ! ! A21 A(3,10,19) 113.3231 -DE/DX = 0.0 ! ! A22 A(7,10,16) 109.741 -DE/DX = 0.0 ! ! A23 A(7,10,19) 108.9913 -DE/DX = 0.0 ! ! A24 A(16,10,19) 102.8278 -DE/DX = 0.0 ! ! A25 A(4,11,14) 112.4028 -DE/DX = 0.0 ! ! A26 A(4,11,15) 113.5125 -DE/DX = 0.0 ! ! A27 A(4,11,18) 109.8999 -DE/DX = 0.0 ! ! A28 A(14,11,15) 107.2465 -DE/DX = 0.0 ! ! A29 A(14,11,18) 104.7547 -DE/DX = 0.0 ! ! A30 A(15,11,18) 108.5863 -DE/DX = 0.0 ! ! A31 A(11,15,16) 101.781 -DE/DX = 0.0 ! ! A32 A(11,15,17) 103.24 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.5521 -DE/DX = 0.0 ! ! A34 A(10,16,15) 119.409 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.7586 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.116 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.5803 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.5451 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4602 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7152 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2009 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0263 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.7557 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8481 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.1187 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8339 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -177.3821 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -176.9297 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8542 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 108.4388 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -129.6133 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -15.8263 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -73.8131 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) 48.1349 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 161.9219 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.9705 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.5331 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.2532 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.2433 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -162.5137 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -40.571 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 81.2427 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 19.2849 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 141.2276 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -96.9587 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.2461 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.6701 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.7437 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1725 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) -63.2523 -DE/DX = 0.0 ! ! D38 D(7,10,16,15) 60.3972 -DE/DX = 0.0 ! ! D39 D(19,10,16,15) 176.2657 -DE/DX = 0.0 ! ! D40 D(4,11,15,16) 23.8284 -DE/DX = 0.0 ! ! D41 D(4,11,15,17) 137.4236 -DE/DX = 0.0 ! ! D42 D(14,11,15,16) 148.5963 -DE/DX = 0.0 ! ! D43 D(14,11,15,17) -97.8084 -DE/DX = 0.0 ! ! D44 D(18,11,15,16) -98.7142 -DE/DX = 0.0 ! ! D45 D(18,11,15,17) 14.8811 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) 26.6906 -DE/DX = 0.0 ! ! D47 D(17,15,16,10) -82.1143 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.227472 0.327622 -0.130226 2 6 0 -2.156077 1.206878 0.037676 3 6 0 -0.857424 0.711224 0.210952 4 6 0 -0.627883 -0.678506 0.215794 5 6 0 -1.710166 -1.555134 0.027832 6 6 0 -3.001426 -1.053425 -0.141364 7 1 0 0.717798 1.676432 1.371189 8 1 0 -4.236261 0.715910 -0.257792 9 1 0 -2.331448 2.282149 0.031715 10 6 0 0.310058 1.647453 0.342404 11 6 0 0.733515 -1.216990 0.456017 12 1 0 -1.543814 -2.630694 0.022043 13 1 0 -3.835991 -1.739315 -0.281158 14 1 0 0.833301 -2.269984 0.133123 15 16 0 2.061559 -0.259364 -0.386645 16 8 0 1.335185 1.243019 -0.573243 17 8 0 3.111062 -0.173418 0.631850 18 1 0 0.946902 -1.233985 1.548168 19 1 0 0.082063 2.682059 0.015369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396126 0.000000 3 C 2.425012 1.400784 0.000000 4 C 2.808895 2.433470 1.408568 0.000000 5 C 2.423215 2.797792 2.428390 1.405397 0.000000 6 C 1.399469 2.419843 2.799081 2.429369 1.395597 7 H 4.431557 3.202795 2.181537 2.948140 4.259417 8 H 1.088437 2.157665 3.411200 3.897316 3.408868 9 H 2.156214 1.089495 2.161638 3.420746 3.887255 10 C 3.805188 2.523646 1.502271 2.511145 3.799582 11 C 4.291728 3.794718 2.511803 1.483603 2.503849 12 H 3.407275 3.886137 3.416904 2.165065 1.088364 13 H 2.159931 3.406437 3.888338 3.415294 2.156045 14 H 4.827711 4.586291 3.428150 2.162105 2.644111 15 S 5.327678 4.485350 3.133628 2.787778 4.009578 16 O 4.674619 3.544495 2.388578 2.858055 4.179128 17 O 6.403813 5.477318 4.087619 3.795778 5.051556 18 H 4.762460 4.227041 2.971125 2.136288 3.078078 19 H 4.064184 2.680658 2.192049 3.440580 4.600656 6 7 8 9 10 6 C 0.000000 7 H 4.855158 0.000000 8 H 2.160769 5.302724 0.000000 9 H 3.406594 3.385113 2.482989 0.000000 10 C 4.300547 1.107019 4.679426 2.734397 0.000000 11 C 3.785948 3.034745 5.379991 4.670975 2.897802 12 H 2.153859 5.048407 4.304339 4.975589 4.673544 13 H 1.089259 5.927442 2.487748 4.305080 5.389689 14 H 4.032430 4.137675 5.896511 5.545074 3.957764 15 S 5.130741 2.939895 6.374190 5.092428 2.689836 16 O 4.926091 2.085625 5.605209 3.858752 1.432782 17 O 6.223727 3.113886 7.454229 6.000908 3.353353 18 H 4.298420 2.924780 5.824840 5.040875 3.187809 19 H 4.846268 1.803800 4.752713 2.446473 1.108757 11 12 13 14 15 11 C 0.000000 12 H 2.715349 0.000000 13 H 4.657965 2.478016 0.000000 14 H 1.105900 2.406891 4.717576 0.000000 15 S 1.841419 4.334621 6.081321 2.412751 0.000000 16 O 2.733684 4.862988 5.976679 3.618292 1.679164 17 O 2.602439 5.298862 7.179635 3.135684 1.464983 18 H 1.112932 3.237827 5.145664 1.757428 2.436359 19 H 3.977580 5.555975 5.915033 5.010086 3.568191 16 17 18 19 16 O 0.000000 17 O 2.571436 0.000000 18 H 3.284311 2.578378 0.000000 19 H 1.996901 4.208163 4.293346 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 -3.168611 0.455790 -0.086912 2 6 0 -2.060203 1.284342 0.097763 3 6 0 -0.779400 0.731273 0.223672 4 6 0 -0.605322 -0.665209 0.163689 5 6 0 -1.724863 -1.489828 -0.040693 6 6 0 -2.997966 -0.931182 -0.162411 7 1 0 0.853677 1.582201 1.393324 8 1 0 -4.163277 0.888362 -0.177550 9 1 0 -2.192703 2.364848 0.141917 10 6 0 0.426613 1.614562 0.372511 11 6 0 0.737669 -1.266434 0.353371 12 1 0 -1.601598 -2.569751 -0.096420 13 1 0 -3.861564 -1.577177 -0.315303 14 1 0 0.789611 -2.307245 -0.016804 15 16 0 2.087369 -0.325065 -0.473042 16 8 0 1.418140 1.211264 -0.579901 17 8 0 3.157665 -0.325123 0.527278 18 1 0 0.969879 -1.339908 1.439326 19 1 0 0.234129 2.670691 0.095232 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255107 0.6885917 0.5673345 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 1 1 C 1S 0.02687 0.30639 -0.20262 -0.33282 0.12036 2 1PX 0.01673 0.11472 -0.04470 -0.04997 -0.05323 3 1PY -0.00481 -0.04468 0.04223 -0.01897 -0.15163 4 1PZ 0.00146 0.01057 -0.00320 -0.00641 -0.01722 5 2 C 1S 0.04611 0.33291 -0.10999 -0.30109 -0.25340 6 1PX 0.02294 0.03504 0.06221 0.06709 -0.15213 7 1PY -0.01834 -0.11933 0.06336 0.03182 -0.03079 8 1PZ 0.00045 -0.00343 0.00728 0.01175 -0.02354 9 3 C 1S 0.13614 0.38616 0.06610 -0.01073 -0.39829 10 1PX 0.04638 -0.06548 0.14802 0.11089 -0.00912 11 1PY -0.02673 -0.06333 0.06624 -0.16875 -0.10191 12 1PZ -0.00316 -0.01562 0.00183 0.01146 -0.01945 13 4 C 1S 0.15802 0.36638 -0.05445 0.40559 -0.04528 14 1PX 0.04853 -0.09682 0.08981 0.10180 -0.07738 15 1PY 0.02178 0.06030 0.05207 -0.11167 -0.16548 16 1PZ 0.00246 -0.00854 0.00771 0.01290 -0.02785 17 5 C 1S 0.05811 0.32380 -0.18362 0.18947 0.29214 18 1PX 0.02542 -0.00043 0.03879 0.16876 -0.10617 19 1PY 0.02357 0.12510 -0.04904 -0.00470 0.00591 20 1PZ 0.00426 0.00907 -0.00015 0.02323 -0.01416 21 6 C 1S 0.02882 0.30696 -0.21955 -0.15098 0.36053 22 1PX 0.01699 0.09889 -0.04656 0.06042 0.04430 23 1PY 0.00712 0.06950 -0.03946 -0.11449 -0.02415 24 1PZ 0.00255 0.01734 -0.00894 0.00023 0.00383 25 7 H 1S 0.07074 0.06272 0.13007 -0.02908 -0.11221 26 8 H 1S 0.00539 0.08615 -0.06563 -0.13327 0.04946 27 9 H 1S 0.01369 0.09940 -0.02195 -0.12625 -0.12386 28 10 C 1S 0.16115 0.18107 0.35702 -0.09944 -0.26645 29 1PX 0.04582 -0.04946 0.10908 -0.02859 0.18794 30 1PY -0.07158 -0.04999 -0.06430 -0.03239 0.00293 31 1PZ -0.03868 -0.02531 -0.10943 0.04078 -0.06858 32 11 C 1S 0.23192 0.08726 -0.01225 0.44145 -0.02785 33 1PX 0.04991 -0.09982 -0.01381 -0.11243 0.00170 34 1PY 0.07261 0.02397 0.02893 0.01407 -0.02587 35 1PZ -0.02522 -0.00377 -0.00257 -0.01310 -0.01614 36 12 H 1S 0.01996 0.09407 -0.05956 0.10091 0.12471 37 13 H 1S 0.00604 0.08676 -0.07203 -0.05849 0.15378 38 14 H 1S 0.07888 0.03200 -0.02007 0.19529 0.00351 39 15 S 1S 0.57416 -0.15251 -0.08846 0.02184 0.06609 40 1PX 0.05118 -0.11357 -0.18567 -0.14058 -0.07117 41 1PY 0.06733 0.00452 0.12772 -0.09946 0.12193 42 1PZ 0.23574 -0.07904 -0.09888 -0.00696 -0.05454 43 1D 0 -0.00365 -0.00591 -0.01743 -0.00588 -0.01520 44 1D+1 0.04776 -0.02847 -0.03678 -0.02840 -0.00842 45 1D-1 -0.00690 0.00252 0.00420 -0.00692 -0.00313 46 1D+2 0.02412 -0.01125 -0.02690 -0.00096 -0.02387 47 1D-2 -0.00737 0.00014 -0.01541 0.01637 -0.01551 48 16 O 1S 0.32452 0.07905 0.59707 -0.20640 0.41898 49 1PX -0.00070 -0.07350 -0.13742 0.01271 0.07839 50 1PY -0.12125 0.02229 -0.00705 -0.02891 -0.08756 51 1PZ 0.09595 0.03306 0.14164 -0.03830 -0.01340 52 17 O 1S 0.47022 -0.24422 -0.33622 -0.18700 -0.13306 53 1PX -0.21760 0.08185 0.08829 0.02089 0.01675 54 1PY 0.00873 0.00107 0.02105 -0.02018 0.02143 55 1PZ -0.16647 0.07857 0.09285 0.04593 0.01481 56 18 H 1S 0.09760 0.02876 -0.01008 0.17638 -0.02083 57 19 H 1S 0.04343 0.06846 0.13035 -0.06315 -0.12685 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 1 1 C 1S -0.28157 0.24812 -0.14404 -0.21355 0.20145 2 1PX -0.03765 -0.12613 -0.02549 0.12817 -0.07094 3 1PY -0.14867 -0.12475 -0.20586 0.14110 0.16126 4 1PZ -0.01416 -0.02348 -0.01596 0.02449 0.00485 5 2 C 1S -0.28703 -0.14616 -0.15195 0.30060 -0.08856 6 1PX 0.13717 -0.12515 0.20322 0.07312 -0.25778 7 1PY 0.02349 0.02716 -0.04598 0.17446 -0.01066 8 1PZ 0.01765 -0.01254 0.02571 0.01944 -0.02302 9 3 C 1S 0.05679 -0.17343 0.25410 -0.09598 -0.17862 10 1PX 0.13363 0.18471 0.06768 -0.15519 0.13892 11 1PY 0.02205 0.13585 -0.00429 0.31348 -0.07398 12 1PZ 0.01783 0.03739 0.02035 -0.00035 0.03975 13 4 C 1S 0.03803 -0.19599 -0.10110 -0.27454 0.12797 14 1PX -0.16202 0.19738 0.00123 -0.07479 -0.12841 15 1PY -0.00850 -0.07618 0.25827 -0.21599 -0.11418 16 1PZ -0.01760 0.03067 -0.00463 -0.03356 -0.04564 17 5 C 1S 0.32380 -0.12603 -0.09551 0.30201 0.15642 18 1PX -0.07453 -0.14318 -0.21458 -0.09923 0.21975 19 1PY -0.00019 -0.05843 0.04707 -0.17917 0.00725 20 1PZ -0.00821 -0.02001 -0.03031 -0.02775 0.02228 21 6 C 1S 0.17634 0.28053 0.23753 -0.01768 -0.21940 22 1PX 0.10662 -0.14617 -0.04371 0.16227 0.08420 23 1PY -0.16705 0.07093 -0.06228 -0.24047 0.11834 24 1PZ 0.00230 -0.01267 -0.01122 0.00258 0.01728 25 7 H 1S 0.13598 0.17826 0.01075 0.03742 0.21805 26 8 H 1S -0.13970 0.15050 -0.09798 -0.13268 0.17185 27 9 H 1S -0.12456 -0.03937 -0.11005 0.23383 -0.02778 28 10 C 1S 0.31058 0.33307 -0.01353 0.07127 0.21297 29 1PX 0.00170 0.02234 -0.18105 -0.04604 0.06380 30 1PY 0.03846 0.07001 -0.11174 0.11506 0.06732 31 1PZ 0.00346 0.05456 0.10449 0.03119 0.19303 32 11 C 1S -0.28671 0.31364 -0.14196 0.07445 -0.24169 33 1PX -0.05839 0.08873 0.14999 0.15346 -0.05038 34 1PY -0.01343 -0.04468 0.14047 -0.10894 0.12969 35 1PZ 0.02108 0.02319 -0.06152 -0.02971 -0.11074 36 12 H 1S 0.14143 -0.02963 -0.08507 0.23684 0.07994 37 13 H 1S 0.08698 0.16958 0.14882 0.00057 -0.18705 38 14 H 1S -0.12407 0.16186 -0.12589 0.10701 -0.16385 39 15 S 1S -0.20951 0.00603 0.35366 0.19690 0.25819 40 1PX 0.19608 -0.07566 -0.12614 -0.06251 0.00119 41 1PY -0.01402 -0.17736 0.06909 -0.03581 0.08578 42 1PZ 0.04182 0.06670 -0.04773 -0.01061 -0.03128 43 1D 0 0.01993 0.00823 -0.01536 -0.00483 -0.00505 44 1D+1 0.03287 -0.02206 -0.01751 -0.01247 0.00231 45 1D-1 0.01441 -0.00148 -0.00643 -0.00708 0.01451 46 1D+2 0.02437 0.01440 -0.01969 -0.01308 -0.00417 47 1D-2 -0.00108 0.02689 -0.01249 0.00624 -0.01045 48 16 O 1S -0.08163 -0.24104 -0.18901 -0.03718 -0.21664 49 1PX -0.12558 -0.14561 0.12041 0.04654 0.07213 50 1PY 0.17251 0.12111 -0.27938 -0.04139 -0.12831 51 1PZ 0.09065 0.11306 -0.06065 -0.01224 0.11145 52 17 O 1S 0.31410 -0.07832 -0.33252 -0.20447 -0.23219 53 1PX 0.00810 -0.01852 -0.07707 -0.05532 -0.09312 54 1PY 0.00212 -0.04313 0.02072 -0.01353 0.04740 55 1PZ -0.02554 0.02753 -0.05329 -0.03203 -0.10493 56 18 H 1S -0.11918 0.16345 -0.08572 0.03904 -0.18524 57 19 H 1S 0.15129 0.17106 -0.06173 0.10111 0.10232 11 12 13 14 15 O O O O O Eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 1 1 C 1S -0.03646 -0.03903 0.04938 -0.17765 0.03590 2 1PX 0.26429 0.14710 -0.19829 0.03470 -0.24582 3 1PY -0.10021 -0.17436 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57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84641 37 13 H 1S 0.00000 0.85412 38 14 H 1S 0.00000 0.00000 0.81136 39 15 S 1S 0.00000 0.00000 0.00000 1.83800 40 1PX 0.00000 0.00000 0.00000 0.00000 0.77483 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 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 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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 1PZ 1.58911 52 17 O 1S 0.00000 1.88507 53 1PX 0.00000 0.00000 1.49436 54 1PY 0.00000 0.00000 0.00000 1.70008 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62409 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 0.79084 57 19 H 1S 0.00000 0.84542 Gross orbital populations: 1 1 1 C 1S 1.10529 2 1PX 1.05163 3 1PY 0.99162 4 1PZ 1.01818 5 2 C 1S 1.10612 6 1PX 0.96976 7 1PY 1.06337 8 1PZ 0.98584 9 3 C 1S 1.10263 10 1PX 0.97785 11 1PY 0.98107 12 1PZ 1.03889 13 4 C 1S 1.07995 14 1PX 0.91869 15 1PY 0.94566 16 1PZ 0.96000 17 5 C 1S 1.10880 18 1PX 0.98439 19 1PY 1.07204 20 1PZ 1.04234 21 6 C 1S 1.10525 22 1PX 1.02440 23 1PY 1.00303 24 1PZ 0.97848 25 7 H 1S 0.86160 26 8 H 1S 0.84914 27 9 H 1S 0.85109 28 10 C 1S 1.09790 29 1PX 0.88610 30 1PY 1.04868 31 1PZ 0.98805 32 11 C 1S 1.13563 33 1PX 1.09588 34 1PY 1.17209 35 1PZ 1.20833 36 12 H 1S 0.84641 37 13 H 1S 0.85412 38 14 H 1S 0.81136 39 15 S 1S 1.83800 40 1PX 0.77483 41 1PY 0.76270 42 1PZ 1.04891 43 1D 0 0.08567 44 1D+1 0.07034 45 1D-1 0.03363 46 1D+2 0.06082 47 1D-2 0.10477 48 16 O 1S 1.86898 49 1PX 1.59200 50 1PY 1.50870 51 1PZ 1.58911 52 17 O 1S 1.88507 53 1PX 1.49436 54 1PY 1.70008 55 1PZ 1.62409 56 18 H 1S 0.79084 57 19 H 1S 0.84542 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166730 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125093 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100437 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.904300 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207576 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111162 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 0.861600 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849140 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851093 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.020730 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611935 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846410 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 0.854125 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.811360 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779661 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.558790 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703598 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790842 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.845418 Mulliken charges: 1 1 C -0.166730 2 C -0.125093 3 C -0.100437 4 C 0.095700 5 C -0.207576 6 C -0.111162 7 H 0.138400 8 H 0.150860 9 H 0.148907 10 C -0.020730 11 C -0.611935 12 H 0.153590 13 H 0.145875 14 H 0.188640 15 S 1.220339 16 O -0.558790 17 O -0.703598 18 H 0.209158 19 H 0.154582 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015870 2 C 0.023814 3 C -0.100437 4 C 0.095700 5 C -0.053985 6 C 0.034713 10 C 0.272252 11 C -0.214137 15 S 1.220339 16 O -0.558790 17 O -0.703598 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030279992D+02 E-N=-6.104234675566D+02 KE=-3.436857098200D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160755 -0.937710 2 O -1.111262 -1.081551 3 O -1.070995 -0.934241 4 O -1.003812 -0.991752 5 O -0.982881 -0.937124 6 O -0.916734 -0.877250 7 O -0.870013 -0.845271 8 O -0.806933 -0.725398 9 O -0.787873 -0.763321 10 O -0.716408 -0.688459 11 O -0.653323 -0.584976 12 O -0.620935 -0.557327 13 O -0.609321 -0.553358 14 O -0.586249 -0.580624 15 O -0.563399 -0.506703 16 O -0.544223 -0.498989 17 O -0.535612 -0.487254 18 O -0.528068 -0.496000 19 O -0.518420 -0.443266 20 O -0.494423 -0.437675 21 O -0.475209 -0.434420 22 O -0.468360 -0.425729 23 O -0.454668 -0.354935 24 O -0.449176 -0.417584 25 O -0.406904 -0.288816 26 O -0.399293 -0.284456 27 O -0.365655 -0.389262 28 O -0.358153 -0.384330 29 O -0.326922 -0.276505 30 V -0.004161 -0.254681 31 V -0.001278 -0.276128 32 V 0.010792 -0.144376 33 V 0.030063 -0.154862 34 V 0.044745 -0.118411 35 V 0.083890 -0.235321 36 V 0.111884 -0.148614 37 V 0.123873 -0.198448 38 V 0.133839 -0.196893 39 V 0.157423 -0.230072 40 V 0.164693 -0.216540 41 V 0.169261 -0.171505 42 V 0.174059 -0.205551 43 V 0.176350 -0.223970 44 V 0.182995 -0.226126 45 V 0.190647 -0.240620 46 V 0.195710 -0.245616 47 V 0.199529 -0.257201 48 V 0.204695 -0.250301 49 V 0.207680 -0.124615 50 V 0.209734 -0.209495 51 V 0.213650 -0.151601 52 V 0.215526 -0.228917 53 V 0.218251 -0.228649 54 V 0.221877 -0.191959 55 V 0.229597 -0.122929 56 V 0.233615 -0.106229 57 V 0.265485 -0.030362 Total kinetic energy from orbitals=-3.436857098200D+01 1|1| IMPERIAL COLLEGE-CHWS-292|FOpt|RPM6|ZDO|C8H8O2S1|CD2413|22-Feb-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,-3.2274724061,0.3276220222,-0.13 02259891|C,-2.1560771641,1.2068776372,0.0376757427|C,-0.8574242173,0.7 112243752,0.2109518627|C,-0.6278828324,-0.6785060402,0.2157944761|C,-1 .7101656598,-1.5551335974,0.0278324289|C,-3.0014256571,-1.0534252237,- 0.1413637772|H,0.7177979311,1.6764322242,1.3711894763|H,-4.2362611667, 0.7159097966,-0.25779238|H,-2.3314483832,2.2821493585,0.0317145161|C,0 .310058165,1.647453211,0.3424043567|C,0.7335152613,-1.216989852,0.4560 171327|H,-1.5438139392,-2.6306935221,0.0220428065|H,-3.8359907419,-1.7 393147935,-0.2811579566|H,0.8333011873,-2.2699844601,0.1331232766|S,2. 0615585527,-0.259364056,-0.3866445603|O,1.3351853904,1.2430190941,-0.5 732430084|O,3.1110623742,-0.173417984,0.631849785|H,0.9469022539,-1.23 3985058,1.5481682269|H,0.082063052,2.6820588682,0.0153685845||Version= EM64W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=6.738e-009|RMSF=8.780e-0 06|Dipole=-1.5400937,-0.438745,-0.3392491|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 Wed Feb 22 21:54:56 2017. 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\product-min-jmol-pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.2274724061,0.3276220222,-0.1302259891 C,0,-2.1560771641,1.2068776372,0.0376757427 C,0,-0.8574242173,0.7112243752,0.2109518627 C,0,-0.6278828324,-0.6785060402,0.2157944761 C,0,-1.7101656598,-1.5551335974,0.0278324289 C,0,-3.0014256571,-1.0534252237,-0.1413637772 H,0,0.7177979311,1.6764322242,1.3711894763 H,0,-4.2362611667,0.7159097966,-0.25779238 H,0,-2.3314483832,2.2821493585,0.0317145161 C,0,0.310058165,1.647453211,0.3424043567 C,0,0.7335152613,-1.216989852,0.4560171327 H,0,-1.5438139392,-2.6306935221,0.0220428065 H,0,-3.8359907419,-1.7393147935,-0.2811579566 H,0,0.8333011873,-2.2699844601,0.1331232766 S,0,2.0615585527,-0.259364056,-0.3866445603 O,0,1.3351853904,1.2430190941,-0.5732430084 O,0,3.1110623742,-0.173417984,0.631849785 H,0,0.9469022539,-1.233985058,1.5481682269 H,0,0.082063052,2.6820588682,0.0153685845 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4008 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0895 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.5023 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4054 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4836 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3956 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0893 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.107 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.4328 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1088 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1059 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.8414 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1129 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6792 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9005 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0448 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0539 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2311 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.8266 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9422 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0405 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.7165 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.2046 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.3052 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.5438 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.1269 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2978 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.962 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.7382 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2149 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 119.9115 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 119.8736 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 112.5738 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 108.917 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 113.3231 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 109.741 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 108.9913 calculate D2E/DX2 analytically ! ! A24 A(16,10,19) 102.8278 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 112.4028 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 113.5125 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 109.8999 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 107.2465 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 104.7547 calculate D2E/DX2 analytically ! ! A30 A(15,11,18) 108.5863 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 101.781 calculate D2E/DX2 analytically ! ! A32 A(11,15,17) 103.24 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.5521 calculate D2E/DX2 analytically ! ! A34 A(10,16,15) 119.409 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.7586 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.116 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.5803 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.5451 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6237 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.4602 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7152 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2009 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0263 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 177.7557 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.8481 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -2.1187 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8339 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -177.3821 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -176.9297 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 4.8542 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 108.4388 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -129.6133 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -15.8263 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -73.8131 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) 48.1349 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 161.9219 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.9705 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.5331 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 177.2532 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -2.2433 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -162.5137 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -40.571 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 81.2427 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 19.2849 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 141.2276 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -96.9587 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.2461 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.6701 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.7437 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.1725 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,15) -63.2523 calculate D2E/DX2 analytically ! ! D38 D(7,10,16,15) 60.3972 calculate D2E/DX2 analytically ! ! D39 D(19,10,16,15) 176.2657 calculate D2E/DX2 analytically ! ! D40 D(4,11,15,16) 23.8284 calculate D2E/DX2 analytically ! ! D41 D(4,11,15,17) 137.4236 calculate D2E/DX2 analytically ! ! D42 D(14,11,15,16) 148.5963 calculate D2E/DX2 analytically ! ! D43 D(14,11,15,17) -97.8084 calculate D2E/DX2 analytically ! ! D44 D(18,11,15,16) -98.7142 calculate D2E/DX2 analytically ! ! D45 D(18,11,15,17) 14.8811 calculate D2E/DX2 analytically ! ! D46 D(11,15,16,10) 26.6906 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,10) -82.1143 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 -3.227472 0.327622 -0.130226 2 6 0 -2.156077 1.206878 0.037676 3 6 0 -0.857424 0.711224 0.210952 4 6 0 -0.627883 -0.678506 0.215794 5 6 0 -1.710166 -1.555134 0.027832 6 6 0 -3.001426 -1.053425 -0.141364 7 1 0 0.717798 1.676432 1.371189 8 1 0 -4.236261 0.715910 -0.257792 9 1 0 -2.331448 2.282149 0.031715 10 6 0 0.310058 1.647453 0.342404 11 6 0 0.733515 -1.216990 0.456017 12 1 0 -1.543814 -2.630694 0.022043 13 1 0 -3.835991 -1.739315 -0.281158 14 1 0 0.833301 -2.269984 0.133123 15 16 0 2.061559 -0.259364 -0.386645 16 8 0 1.335185 1.243019 -0.573243 17 8 0 3.111062 -0.173418 0.631850 18 1 0 0.946902 -1.233985 1.548168 19 1 0 0.082063 2.682059 0.015369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396126 0.000000 3 C 2.425012 1.400784 0.000000 4 C 2.808895 2.433470 1.408568 0.000000 5 C 2.423215 2.797792 2.428390 1.405397 0.000000 6 C 1.399469 2.419843 2.799081 2.429369 1.395597 7 H 4.431557 3.202795 2.181537 2.948140 4.259417 8 H 1.088437 2.157665 3.411200 3.897316 3.408868 9 H 2.156214 1.089495 2.161638 3.420746 3.887255 10 C 3.805188 2.523646 1.502271 2.511145 3.799582 11 C 4.291728 3.794718 2.511803 1.483603 2.503849 12 H 3.407275 3.886137 3.416904 2.165065 1.088364 13 H 2.159931 3.406437 3.888338 3.415294 2.156045 14 H 4.827711 4.586291 3.428150 2.162105 2.644111 15 S 5.327678 4.485350 3.133628 2.787778 4.009578 16 O 4.674619 3.544495 2.388578 2.858055 4.179128 17 O 6.403813 5.477318 4.087619 3.795778 5.051556 18 H 4.762460 4.227041 2.971125 2.136288 3.078078 19 H 4.064184 2.680658 2.192049 3.440580 4.600656 6 7 8 9 10 6 C 0.000000 7 H 4.855158 0.000000 8 H 2.160769 5.302724 0.000000 9 H 3.406594 3.385113 2.482989 0.000000 10 C 4.300547 1.107019 4.679426 2.734397 0.000000 11 C 3.785948 3.034745 5.379991 4.670975 2.897802 12 H 2.153859 5.048407 4.304339 4.975589 4.673544 13 H 1.089259 5.927442 2.487748 4.305080 5.389689 14 H 4.032430 4.137675 5.896511 5.545074 3.957764 15 S 5.130741 2.939895 6.374190 5.092428 2.689836 16 O 4.926091 2.085625 5.605209 3.858752 1.432782 17 O 6.223727 3.113886 7.454229 6.000908 3.353353 18 H 4.298420 2.924780 5.824840 5.040875 3.187809 19 H 4.846268 1.803800 4.752713 2.446473 1.108757 11 12 13 14 15 11 C 0.000000 12 H 2.715349 0.000000 13 H 4.657965 2.478016 0.000000 14 H 1.105900 2.406891 4.717576 0.000000 15 S 1.841419 4.334621 6.081321 2.412751 0.000000 16 O 2.733684 4.862988 5.976679 3.618292 1.679164 17 O 2.602439 5.298862 7.179635 3.135684 1.464983 18 H 1.112932 3.237827 5.145664 1.757428 2.436359 19 H 3.977580 5.555975 5.915033 5.010086 3.568191 16 17 18 19 16 O 0.000000 17 O 2.571436 0.000000 18 H 3.284311 2.578378 0.000000 19 H 1.996901 4.208163 4.293346 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 -3.168611 0.455790 -0.086912 2 6 0 -2.060203 1.284342 0.097763 3 6 0 -0.779400 0.731273 0.223672 4 6 0 -0.605322 -0.665209 0.163689 5 6 0 -1.724863 -1.489828 -0.040693 6 6 0 -2.997966 -0.931182 -0.162411 7 1 0 0.853677 1.582201 1.393324 8 1 0 -4.163277 0.888362 -0.177550 9 1 0 -2.192703 2.364848 0.141917 10 6 0 0.426613 1.614562 0.372511 11 6 0 0.737669 -1.266434 0.353371 12 1 0 -1.601598 -2.569751 -0.096420 13 1 0 -3.861564 -1.577177 -0.315303 14 1 0 0.789611 -2.307245 -0.016804 15 16 0 2.087369 -0.325065 -0.473042 16 8 0 1.418140 1.211264 -0.579901 17 8 0 3.157665 -0.325123 0.527278 18 1 0 0.969879 -1.339908 1.439326 19 1 0 0.234129 2.670691 0.095232 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255107 0.6885917 0.5673345 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.987806381706 0.861318898138 -0.164239096012 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.893220241827 2.427054840522 0.184744379798 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.472852308487 1.381906105886 0.422679765400 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.143892385690 -1.257062534747 0.309327656366 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.259519565211 -2.815366004929 -0.076899128721 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.665335536158 -1.759679474016 -0.306913148866 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.613215534058 2.989925655402 2.633001343191 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.867453622391 1.678761504770 -0.335521736487 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 -4.143608694186 4.468915966036 0.268184823256 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 0.806182632495 3.051079095724 0.703943652135 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 1.393993154581 -2.393213603594 0.667775288469 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 -3.026581488836 -4.856126512558 -0.182206944921 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.297298540520 -2.980432347398 -0.595836844232 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 1.492147649371 -4.360061221553 -0.031755386731 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 S15 Shell 15 SPD 6 bf 39 - 47 3.944555392578 -0.614283008071 -0.893920509162 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 O16 Shell 16 SP 6 bf 48 - 51 2.679896355150 2.288957643012 -1.095854743822 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 O17 Shell 17 SP 6 bf 52 - 55 5.967122755181 -0.614394317362 0.996411201978 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.832804772770 -2.532059775162 2.719932017062 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 0.442439017857 5.046874316498 0.179962998796 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1030279992 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\product-min-jmol-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) = -0.789677986647E-01 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 1 1 C 1S 0.02687 0.30639 -0.20262 -0.33282 0.12036 2 1PX 0.01673 0.11472 -0.04470 -0.04997 -0.05323 3 1PY -0.00481 -0.04468 0.04223 -0.01897 -0.15163 4 1PZ 0.00146 0.01057 -0.00320 -0.00641 -0.01722 5 2 C 1S 0.04611 0.33291 -0.10999 -0.30109 -0.25340 6 1PX 0.02294 0.03504 0.06221 0.06709 -0.15213 7 1PY -0.01834 -0.11933 0.06336 0.03182 -0.03079 8 1PZ 0.00045 -0.00343 0.00728 0.01175 -0.02354 9 3 C 1S 0.13614 0.38616 0.06610 -0.01073 -0.39829 10 1PX 0.04638 -0.06548 0.14802 0.11089 -0.00912 11 1PY -0.02673 -0.06333 0.06624 -0.16875 -0.10191 12 1PZ -0.00316 -0.01562 0.00183 0.01146 -0.01945 13 4 C 1S 0.15802 0.36638 -0.05445 0.40559 -0.04528 14 1PX 0.04853 -0.09682 0.08981 0.10180 -0.07738 15 1PY 0.02178 0.06030 0.05207 -0.11167 -0.16548 16 1PZ 0.00246 -0.00854 0.00771 0.01290 -0.02785 17 5 C 1S 0.05811 0.32380 -0.18362 0.18947 0.29214 18 1PX 0.02542 -0.00043 0.03879 0.16876 -0.10617 19 1PY 0.02357 0.12510 -0.04904 -0.00470 0.00591 20 1PZ 0.00426 0.00907 -0.00015 0.02323 -0.01416 21 6 C 1S 0.02882 0.30696 -0.21955 -0.15098 0.36053 22 1PX 0.01699 0.09889 -0.04656 0.06042 0.04430 23 1PY 0.00712 0.06950 -0.03946 -0.11449 -0.02415 24 1PZ 0.00255 0.01734 -0.00894 0.00023 0.00383 25 7 H 1S 0.07074 0.06272 0.13007 -0.02908 -0.11221 26 8 H 1S 0.00539 0.08615 -0.06563 -0.13327 0.04946 27 9 H 1S 0.01369 0.09940 -0.02195 -0.12625 -0.12386 28 10 C 1S 0.16115 0.18107 0.35702 -0.09944 -0.26645 29 1PX 0.04582 -0.04946 0.10908 -0.02859 0.18794 30 1PY -0.07158 -0.04999 -0.06430 -0.03239 0.00293 31 1PZ -0.03868 -0.02531 -0.10943 0.04078 -0.06858 32 11 C 1S 0.23192 0.08726 -0.01225 0.44145 -0.02785 33 1PX 0.04991 -0.09982 -0.01381 -0.11243 0.00170 34 1PY 0.07261 0.02397 0.02893 0.01407 -0.02587 35 1PZ -0.02522 -0.00377 -0.00257 -0.01310 -0.01614 36 12 H 1S 0.01996 0.09407 -0.05956 0.10091 0.12471 37 13 H 1S 0.00604 0.08676 -0.07203 -0.05849 0.15378 38 14 H 1S 0.07888 0.03200 -0.02007 0.19529 0.00351 39 15 S 1S 0.57416 -0.15251 -0.08846 0.02184 0.06609 40 1PX 0.05118 -0.11357 -0.18567 -0.14058 -0.07117 41 1PY 0.06733 0.00452 0.12772 -0.09946 0.12193 42 1PZ 0.23574 -0.07904 -0.09888 -0.00696 -0.05454 43 1D 0 -0.00365 -0.00591 -0.01743 -0.00588 -0.01520 44 1D+1 0.04776 -0.02847 -0.03678 -0.02840 -0.00842 45 1D-1 -0.00690 0.00252 0.00420 -0.00692 -0.00313 46 1D+2 0.02412 -0.01125 -0.02690 -0.00096 -0.02387 47 1D-2 -0.00737 0.00014 -0.01541 0.01637 -0.01551 48 16 O 1S 0.32452 0.07905 0.59707 -0.20640 0.41898 49 1PX -0.00070 -0.07350 -0.13742 0.01271 0.07839 50 1PY -0.12125 0.02229 -0.00705 -0.02891 -0.08756 51 1PZ 0.09595 0.03306 0.14164 -0.03830 -0.01340 52 17 O 1S 0.47022 -0.24422 -0.33622 -0.18700 -0.13306 53 1PX -0.21760 0.08185 0.08829 0.02089 0.01675 54 1PY 0.00873 0.00107 0.02105 -0.02018 0.02143 55 1PZ -0.16647 0.07857 0.09285 0.04593 0.01481 56 18 H 1S 0.09760 0.02876 -0.01008 0.17638 -0.02083 57 19 H 1S 0.04343 0.06846 0.13035 -0.06315 -0.12685 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 1 1 C 1S -0.28157 0.24812 -0.14404 -0.21355 0.20145 2 1PX -0.03765 -0.12613 -0.02549 0.12817 -0.07094 3 1PY -0.14867 -0.12475 -0.20586 0.14110 0.16126 4 1PZ -0.01416 -0.02348 -0.01596 0.02449 0.00485 5 2 C 1S -0.28703 -0.14616 -0.15195 0.30060 -0.08856 6 1PX 0.13717 -0.12515 0.20322 0.07312 -0.25778 7 1PY 0.02349 0.02716 -0.04598 0.17446 -0.01066 8 1PZ 0.01765 -0.01254 0.02571 0.01944 -0.02302 9 3 C 1S 0.05679 -0.17343 0.25410 -0.09598 -0.17862 10 1PX 0.13363 0.18471 0.06768 -0.15519 0.13892 11 1PY 0.02205 0.13585 -0.00429 0.31348 -0.07398 12 1PZ 0.01783 0.03739 0.02035 -0.00035 0.03975 13 4 C 1S 0.03803 -0.19599 -0.10110 -0.27454 0.12797 14 1PX -0.16202 0.19738 0.00123 -0.07479 -0.12841 15 1PY -0.00850 -0.07618 0.25827 -0.21599 -0.11418 16 1PZ -0.01760 0.03067 -0.00463 -0.03356 -0.04564 17 5 C 1S 0.32380 -0.12603 -0.09551 0.30201 0.15642 18 1PX -0.07453 -0.14318 -0.21458 -0.09923 0.21975 19 1PY -0.00019 -0.05843 0.04707 -0.17917 0.00725 20 1PZ -0.00821 -0.02001 -0.03031 -0.02775 0.02228 21 6 C 1S 0.17634 0.28053 0.23753 -0.01768 -0.21940 22 1PX 0.10662 -0.14617 -0.04371 0.16227 0.08420 23 1PY -0.16705 0.07093 -0.06228 -0.24047 0.11834 24 1PZ 0.00230 -0.01267 -0.01122 0.00258 0.01728 25 7 H 1S 0.13598 0.17826 0.01075 0.03742 0.21805 26 8 H 1S -0.13970 0.15050 -0.09798 -0.13268 0.17185 27 9 H 1S -0.12456 -0.03937 -0.11005 0.23383 -0.02778 28 10 C 1S 0.31058 0.33307 -0.01353 0.07127 0.21297 29 1PX 0.00170 0.02234 -0.18105 -0.04604 0.06380 30 1PY 0.03846 0.07001 -0.11174 0.11506 0.06732 31 1PZ 0.00346 0.05456 0.10449 0.03119 0.19303 32 11 C 1S -0.28671 0.31364 -0.14196 0.07445 -0.24169 33 1PX -0.05839 0.08873 0.14999 0.15346 -0.05038 34 1PY -0.01343 -0.04468 0.14047 -0.10894 0.12969 35 1PZ 0.02108 0.02319 -0.06152 -0.02971 -0.11074 36 12 H 1S 0.14143 -0.02963 -0.08507 0.23684 0.07994 37 13 H 1S 0.08698 0.16958 0.14882 0.00057 -0.18705 38 14 H 1S -0.12407 0.16186 -0.12589 0.10701 -0.16385 39 15 S 1S -0.20951 0.00603 0.35366 0.19690 0.25819 40 1PX 0.19608 -0.07566 -0.12614 -0.06251 0.00119 41 1PY -0.01402 -0.17736 0.06909 -0.03581 0.08578 42 1PZ 0.04182 0.06670 -0.04773 -0.01061 -0.03128 43 1D 0 0.01993 0.00823 -0.01536 -0.00483 -0.00505 44 1D+1 0.03287 -0.02206 -0.01751 -0.01247 0.00231 45 1D-1 0.01441 -0.00148 -0.00643 -0.00708 0.01451 46 1D+2 0.02437 0.01440 -0.01969 -0.01308 -0.00417 47 1D-2 -0.00108 0.02689 -0.01249 0.00624 -0.01045 48 16 O 1S -0.08163 -0.24104 -0.18901 -0.03718 -0.21664 49 1PX -0.12558 -0.14561 0.12041 0.04654 0.07213 50 1PY 0.17251 0.12111 -0.27938 -0.04139 -0.12831 51 1PZ 0.09065 0.11306 -0.06065 -0.01224 0.11145 52 17 O 1S 0.31410 -0.07832 -0.33252 -0.20447 -0.23219 53 1PX 0.00810 -0.01852 -0.07707 -0.05532 -0.09312 54 1PY 0.00212 -0.04313 0.02072 -0.01353 0.04740 55 1PZ -0.02554 0.02753 -0.05329 -0.03203 -0.10493 56 18 H 1S -0.11918 0.16345 -0.08572 0.03904 -0.18524 57 19 H 1S 0.15129 0.17106 -0.06173 0.10111 0.10232 11 12 13 14 15 O O O O O Eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 1 1 C 1S -0.03646 -0.03903 0.04938 -0.17765 0.03590 2 1PX 0.26429 0.14710 -0.19829 0.03470 -0.24582 3 1PY -0.10021 -0.17436 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57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84641 37 13 H 1S 0.00000 0.85412 38 14 H 1S 0.00000 0.00000 0.81136 39 15 S 1S 0.00000 0.00000 0.00000 1.83800 40 1PX 0.00000 0.00000 0.00000 0.00000 0.77483 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 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 41 42 43 44 45 41 1PY 0.76270 42 1PZ 0.00000 1.04891 43 1D 0 0.00000 0.00000 0.08567 44 1D+1 0.00000 0.00000 0.00000 0.07034 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.03363 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 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 1D+2 0.06082 47 1D-2 0.00000 0.10477 48 16 O 1S 0.00000 0.00000 1.86898 49 1PX 0.00000 0.00000 0.00000 1.59200 50 1PY 0.00000 0.00000 0.00000 0.00000 1.50870 51 1PZ 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 1PZ 1.58911 52 17 O 1S 0.00000 1.88507 53 1PX 0.00000 0.00000 1.49436 54 1PY 0.00000 0.00000 0.00000 1.70008 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62409 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 0.79084 57 19 H 1S 0.00000 0.84542 Gross orbital populations: 1 1 1 C 1S 1.10529 2 1PX 1.05163 3 1PY 0.99162 4 1PZ 1.01818 5 2 C 1S 1.10612 6 1PX 0.96976 7 1PY 1.06337 8 1PZ 0.98584 9 3 C 1S 1.10263 10 1PX 0.97785 11 1PY 0.98107 12 1PZ 1.03889 13 4 C 1S 1.07995 14 1PX 0.91869 15 1PY 0.94566 16 1PZ 0.96000 17 5 C 1S 1.10880 18 1PX 0.98439 19 1PY 1.07204 20 1PZ 1.04234 21 6 C 1S 1.10525 22 1PX 1.02440 23 1PY 1.00303 24 1PZ 0.97848 25 7 H 1S 0.86160 26 8 H 1S 0.84914 27 9 H 1S 0.85109 28 10 C 1S 1.09790 29 1PX 0.88610 30 1PY 1.04868 31 1PZ 0.98805 32 11 C 1S 1.13563 33 1PX 1.09588 34 1PY 1.17209 35 1PZ 1.20833 36 12 H 1S 0.84641 37 13 H 1S 0.85412 38 14 H 1S 0.81136 39 15 S 1S 1.83800 40 1PX 0.77483 41 1PY 0.76270 42 1PZ 1.04891 43 1D 0 0.08567 44 1D+1 0.07034 45 1D-1 0.03363 46 1D+2 0.06082 47 1D-2 0.10477 48 16 O 1S 1.86898 49 1PX 1.59200 50 1PY 1.50870 51 1PZ 1.58911 52 17 O 1S 1.88507 53 1PX 1.49436 54 1PY 1.70008 55 1PZ 1.62409 56 18 H 1S 0.79084 57 19 H 1S 0.84542 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166730 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125093 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100438 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.904300 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207576 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111162 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 0.861600 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849140 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851093 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.020730 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611935 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846410 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 0.854125 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.811360 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779661 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.558790 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703598 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790842 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.845418 Mulliken charges: 1 1 C -0.166730 2 C -0.125093 3 C -0.100438 4 C 0.095700 5 C -0.207576 6 C -0.111162 7 H 0.138400 8 H 0.150860 9 H 0.148907 10 C -0.020730 11 C -0.611935 12 H 0.153590 13 H 0.145875 14 H 0.188640 15 S 1.220339 16 O -0.558790 17 O -0.703598 18 H 0.209158 19 H 0.154582 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015870 2 C 0.023814 3 C -0.100438 4 C 0.095700 5 C -0.053986 6 C 0.034713 10 C 0.272252 11 C -0.214137 15 S 1.220339 16 O -0.558790 17 O -0.703598 APT charges: 1 1 C -0.263744 2 C -0.105660 3 C -0.146029 4 C 0.210340 5 C -0.271628 6 C -0.104364 7 H 0.108385 8 H 0.194149 9 H 0.173439 10 C 0.101601 11 C -0.820992 12 H 0.180918 13 H 0.181975 14 H 0.214073 15 S 1.587655 16 O -0.760381 17 O -0.817162 18 H 0.207808 19 H 0.129596 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069595 2 C 0.067779 3 C -0.146029 4 C 0.210340 5 C -0.090710 6 C 0.077611 10 C 0.339582 11 C -0.399112 15 S 1.587655 16 O -0.760381 17 O -0.817162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030279992D+02 E-N=-6.104234675749D+02 KE=-3.436857098168D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160755 -0.937710 2 O -1.111262 -1.081551 3 O -1.070995 -0.934241 4 O -1.003812 -0.991752 5 O -0.982881 -0.937124 6 O -0.916734 -0.877250 7 O -0.870013 -0.845271 8 O -0.806933 -0.725398 9 O -0.787873 -0.763321 10 O -0.716408 -0.688459 11 O -0.653323 -0.584976 12 O -0.620935 -0.557327 13 O -0.609321 -0.553358 14 O -0.586249 -0.580624 15 O -0.563399 -0.506703 16 O -0.544223 -0.498989 17 O -0.535612 -0.487254 18 O -0.528068 -0.496000 19 O -0.518420 -0.443266 20 O -0.494423 -0.437675 21 O -0.475209 -0.434420 22 O -0.468360 -0.425729 23 O -0.454668 -0.354935 24 O -0.449176 -0.417584 25 O -0.406904 -0.288816 26 O -0.399293 -0.284456 27 O -0.365655 -0.389262 28 O -0.358153 -0.384330 29 O -0.326922 -0.276505 30 V -0.004161 -0.254681 31 V -0.001278 -0.276128 32 V 0.010792 -0.144376 33 V 0.030063 -0.154862 34 V 0.044745 -0.118411 35 V 0.083890 -0.235321 36 V 0.111884 -0.148614 37 V 0.123873 -0.198448 38 V 0.133839 -0.196893 39 V 0.157423 -0.230072 40 V 0.164693 -0.216540 41 V 0.169261 -0.171505 42 V 0.174059 -0.205551 43 V 0.176350 -0.223970 44 V 0.182995 -0.226126 45 V 0.190647 -0.240620 46 V 0.195710 -0.245616 47 V 0.199529 -0.257201 48 V 0.204695 -0.250301 49 V 0.207680 -0.124615 50 V 0.209734 -0.209495 51 V 0.213650 -0.151601 52 V 0.215526 -0.228917 53 V 0.218251 -0.228649 54 V 0.221877 -0.191959 55 V 0.229597 -0.122929 56 V 0.233615 -0.106229 57 V 0.265485 -0.030362 Total kinetic energy from orbitals=-3.436857098168D+01 Exact polarizability: 142.008 -3.483 102.852 8.207 -0.303 38.575 Approx polarizability: 106.383 -5.825 95.491 10.287 -0.279 30.855 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.3026 -1.2639 -0.9300 0.0704 0.3024 0.7641 Low frequencies --- 46.1229 115.6794 147.1053 Diagonal vibrational polarizability: 36.8175085 35.3994703 54.1962225 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 46.1229 115.6794 147.1053 Red. masses -- 5.4260 4.9210 3.6136 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5077 3.4666 5.3435 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.19 0.04 0.03 0.03 -0.07 -0.06 0.17 2 6 0.01 0.00 0.10 0.02 0.01 0.20 -0.09 -0.01 0.10 3 6 0.02 -0.02 -0.06 0.02 0.00 0.14 -0.04 0.05 -0.08 4 6 0.00 -0.02 -0.13 0.02 0.00 0.06 0.00 0.06 -0.09 5 6 -0.03 0.01 -0.05 0.04 0.02 -0.16 0.04 0.02 -0.16 6 6 -0.04 0.02 0.11 0.06 0.05 -0.21 0.00 -0.04 -0.03 7 1 0.05 0.05 -0.15 0.23 -0.03 -0.08 -0.17 0.32 -0.11 8 1 -0.02 0.04 0.32 0.04 0.04 0.06 -0.11 -0.11 0.36 9 1 0.03 0.00 0.16 0.02 0.00 0.36 -0.15 -0.02 0.19 10 6 0.02 -0.01 -0.14 0.06 -0.03 -0.01 -0.07 0.10 -0.16 11 6 -0.01 -0.09 -0.25 0.01 0.01 0.18 -0.01 0.09 0.09 12 1 -0.05 0.01 -0.12 0.05 0.03 -0.31 0.10 0.03 -0.28 13 1 -0.06 0.04 0.17 0.08 0.07 -0.42 0.03 -0.07 -0.05 14 1 -0.05 -0.01 -0.49 0.02 -0.05 0.36 0.03 0.03 0.27 15 16 0.09 0.01 0.04 -0.04 -0.08 0.01 0.02 -0.02 0.05 16 8 0.01 -0.05 -0.15 -0.13 -0.12 -0.19 0.08 0.01 0.04 17 8 -0.14 0.12 0.29 -0.03 0.20 0.00 0.09 -0.17 -0.02 18 1 -0.06 -0.34 -0.25 0.00 0.20 0.19 -0.10 0.26 0.12 19 1 0.01 -0.02 -0.20 0.06 -0.03 0.00 -0.09 0.04 -0.39 4 5 6 A A A Frequencies -- 236.6984 270.8252 296.5539 Red. masses -- 3.8987 4.8858 5.1592 Frc consts -- 0.1287 0.2111 0.2673 IR Inten -- 13.4622 3.1982 19.9452 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.11 0.09 -0.06 0.09 0.08 0.02 0.03 2 6 -0.01 -0.01 0.13 0.08 0.00 -0.10 0.11 -0.05 0.05 3 6 0.02 0.04 0.14 0.08 0.03 -0.06 0.11 -0.08 -0.03 4 6 0.04 0.05 0.15 0.05 0.03 -0.05 0.02 -0.09 0.02 5 6 0.07 0.00 0.13 0.12 -0.03 -0.10 -0.02 -0.04 0.01 6 6 0.08 -0.03 -0.12 0.09 -0.06 0.08 0.01 0.02 -0.05 7 1 0.05 0.37 -0.12 0.13 -0.21 0.06 -0.17 0.49 -0.05 8 1 0.05 -0.06 -0.29 0.06 -0.09 0.22 0.10 0.07 0.06 9 1 -0.07 -0.03 0.23 0.05 0.00 -0.21 0.15 -0.04 0.10 10 6 -0.02 0.13 -0.09 0.09 0.00 0.07 -0.03 0.12 -0.13 11 6 0.02 -0.02 -0.08 0.01 0.06 0.10 -0.03 -0.17 0.01 12 1 0.10 0.00 0.24 0.17 -0.02 -0.20 -0.07 -0.05 0.03 13 1 0.13 -0.05 -0.31 0.08 -0.07 0.20 -0.01 0.07 -0.13 14 1 -0.05 0.04 -0.27 0.07 -0.04 0.41 -0.04 -0.14 -0.10 15 16 -0.02 0.05 -0.03 -0.12 0.01 -0.08 -0.15 -0.06 0.01 16 8 -0.04 0.02 -0.07 0.04 0.10 -0.04 0.21 0.13 0.16 17 8 -0.11 -0.21 0.07 -0.29 -0.10 0.12 -0.07 0.19 -0.08 18 1 0.14 -0.24 -0.12 0.04 0.37 0.13 -0.03 -0.29 0.00 19 1 -0.11 0.06 -0.31 0.12 0.06 0.29 -0.19 0.02 -0.46 7 8 9 A A A Frequencies -- 341.1177 351.3912 431.1368 Red. masses -- 3.8775 4.5252 3.4632 Frc consts -- 0.2658 0.3292 0.3793 IR Inten -- 7.5945 13.1070 39.4211 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.01 0.07 0.07 0.07 0.04 -0.07 0.03 2 6 -0.07 0.05 -0.10 0.14 0.00 -0.15 0.01 -0.01 0.05 3 6 -0.03 0.16 0.05 0.06 -0.11 0.06 0.05 0.07 -0.14 4 6 0.06 0.18 0.01 0.04 -0.11 0.04 -0.04 0.05 -0.07 5 6 0.16 0.08 -0.07 0.00 -0.02 -0.15 0.00 -0.03 0.08 6 6 0.10 -0.06 0.07 0.01 0.07 0.08 0.01 -0.06 -0.07 7 1 0.01 0.12 0.07 0.01 0.23 -0.06 0.18 -0.41 -0.01 8 1 -0.04 -0.17 0.02 0.08 0.12 0.16 0.02 -0.07 0.12 9 1 -0.16 0.05 -0.26 0.26 0.03 -0.40 -0.08 -0.03 0.21 10 6 0.01 0.11 0.07 -0.08 0.06 -0.02 0.13 -0.03 0.01 11 6 -0.03 -0.08 -0.09 0.03 -0.12 0.05 -0.10 -0.02 0.00 12 1 0.29 0.10 -0.20 -0.05 -0.01 -0.42 0.03 -0.04 0.30 13 1 0.15 -0.15 0.19 -0.04 0.11 0.19 0.02 -0.05 -0.17 14 1 -0.23 0.00 -0.38 0.11 -0.05 -0.15 -0.09 0.06 -0.27 15 16 -0.05 -0.11 0.03 -0.06 0.11 0.11 -0.09 0.03 0.13 16 8 -0.08 -0.11 0.07 -0.19 0.00 -0.09 0.02 0.10 -0.15 17 8 0.02 0.07 -0.05 0.08 -0.11 -0.05 0.08 -0.03 -0.06 18 1 -0.06 -0.42 -0.12 0.03 -0.30 0.03 -0.23 -0.31 0.00 19 1 0.13 0.10 -0.01 -0.23 0.01 -0.12 0.20 0.08 0.41 10 11 12 A A A Frequencies -- 445.6494 468.6269 558.3031 Red. masses -- 3.0386 3.5955 4.0350 Frc consts -- 0.3556 0.4652 0.7410 IR Inten -- 9.9210 0.2457 5.8651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.16 0.01 -0.07 -0.14 0.19 -0.07 0.11 2 6 -0.03 -0.03 -0.15 0.01 -0.08 0.04 0.13 0.05 -0.07 3 6 -0.02 0.02 0.06 0.05 0.03 0.22 0.08 0.04 0.07 4 6 -0.06 0.01 0.26 -0.10 0.02 0.02 -0.15 0.01 -0.09 5 6 -0.04 0.03 -0.02 -0.08 -0.01 -0.14 -0.09 -0.15 0.06 6 6 -0.05 -0.02 -0.13 -0.14 -0.10 0.14 -0.03 -0.09 -0.10 7 1 0.08 -0.11 -0.03 0.27 0.15 -0.07 0.05 0.36 0.05 8 1 -0.11 -0.05 0.42 0.08 0.02 -0.45 0.18 -0.02 0.30 9 1 -0.01 -0.01 -0.49 -0.05 -0.08 -0.04 0.08 0.04 -0.24 10 6 0.06 -0.04 -0.02 0.13 0.03 -0.01 0.03 0.11 0.06 11 6 -0.02 0.00 0.01 -0.09 0.06 -0.01 -0.12 0.15 -0.10 12 1 0.01 0.04 -0.21 0.03 0.02 -0.43 -0.04 -0.15 0.26 13 1 0.00 -0.02 -0.42 -0.19 -0.10 0.43 -0.11 0.07 -0.28 14 1 -0.11 0.07 -0.21 -0.07 0.07 -0.02 -0.07 0.09 0.07 15 16 0.04 0.01 -0.03 0.01 0.00 0.02 0.02 0.01 -0.01 16 8 0.10 0.04 -0.03 0.11 0.07 -0.08 -0.08 -0.13 0.07 17 8 0.00 0.01 0.01 0.03 0.01 -0.01 0.02 0.02 0.00 18 1 0.17 -0.21 -0.05 -0.11 0.06 0.00 -0.20 0.34 -0.05 19 1 0.07 -0.02 0.05 0.03 0.00 -0.08 0.02 0.04 -0.22 13 14 15 A A A Frequencies -- 578.4808 643.4440 692.2064 Red. masses -- 5.4966 7.7069 4.5216 Frc consts -- 1.0837 1.8800 1.2765 IR Inten -- 5.6321 72.2076 23.6747 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.06 -0.01 0.00 -0.03 -0.05 -0.14 0.04 0.05 2 6 -0.05 0.28 0.05 0.00 -0.03 0.05 -0.05 -0.04 -0.06 3 6 -0.18 -0.03 0.01 0.05 0.04 -0.16 -0.06 -0.06 0.28 4 6 -0.14 -0.02 0.13 0.00 0.02 0.10 0.08 -0.01 -0.21 5 6 0.08 -0.25 -0.06 0.00 0.06 -0.05 0.06 0.02 0.08 6 6 0.22 0.02 0.08 -0.05 -0.03 0.03 0.09 0.08 -0.03 7 1 -0.15 -0.26 -0.07 0.00 -0.09 0.00 0.21 0.08 -0.10 8 1 0.09 -0.15 -0.20 0.01 0.01 -0.08 -0.16 -0.02 0.03 9 1 -0.01 0.27 0.00 -0.06 -0.05 0.32 0.07 0.00 -0.50 10 6 -0.09 -0.19 -0.11 0.13 -0.11 -0.06 0.06 -0.14 -0.04 11 6 -0.09 0.11 -0.04 -0.02 -0.01 0.08 0.08 0.10 -0.11 12 1 0.11 -0.22 -0.33 0.05 0.07 -0.15 -0.03 0.00 0.30 13 1 0.11 0.15 0.10 -0.04 -0.07 0.17 0.16 -0.01 -0.18 14 1 -0.11 0.16 -0.24 0.03 0.09 -0.17 0.25 0.04 0.05 15 16 -0.02 0.00 0.02 -0.09 0.25 -0.01 -0.10 0.03 0.07 16 8 0.09 0.02 -0.01 0.13 -0.44 0.12 0.12 -0.06 -0.03 17 8 0.01 0.01 -0.01 -0.07 0.02 -0.05 -0.01 0.00 -0.03 18 1 -0.04 -0.10 -0.06 0.12 -0.20 0.01 -0.14 0.22 -0.03 19 1 -0.09 -0.17 -0.03 0.46 -0.12 -0.31 -0.07 -0.20 -0.21 16 17 18 A A A Frequencies -- 742.8813 798.4018 831.0015 Red. masses -- 4.8007 1.2224 5.2346 Frc consts -- 1.5610 0.4591 2.1298 IR Inten -- 26.7450 50.0079 8.1641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.01 -0.01 0.06 0.27 -0.12 0.04 2 6 0.08 -0.12 0.03 0.00 0.00 0.05 0.06 0.15 0.03 3 6 0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 -0.02 0.08 4 6 0.01 -0.03 0.14 0.01 0.00 -0.02 0.10 0.08 -0.06 5 6 -0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 0.27 -0.01 6 6 -0.05 0.02 0.03 -0.02 -0.01 0.06 -0.22 -0.17 -0.06 7 1 -0.13 -0.08 0.04 -0.05 -0.10 0.01 -0.20 -0.20 -0.05 8 1 0.07 0.15 -0.11 0.08 0.04 -0.55 0.31 0.02 0.02 9 1 0.14 -0.11 0.14 0.03 0.02 -0.34 -0.02 0.14 -0.22 10 6 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.14 -0.19 -0.09 11 6 0.20 0.37 -0.16 -0.01 -0.05 -0.03 0.11 0.00 0.05 12 1 0.01 0.06 -0.35 0.06 0.04 -0.40 0.12 0.25 0.28 13 1 -0.02 0.01 -0.08 0.06 0.03 -0.54 -0.23 -0.13 0.05 14 1 0.20 0.39 -0.39 0.01 -0.11 0.18 0.07 0.05 -0.12 15 16 -0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 16 8 -0.06 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 17 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 18 1 0.25 0.05 -0.16 -0.04 0.15 0.00 0.09 -0.19 0.03 19 1 -0.02 0.02 0.08 0.07 0.05 0.08 -0.21 -0.18 -0.04 19 20 21 A A A Frequencies -- 862.7708 881.3000 902.3464 Red. masses -- 1.7942 2.9482 1.4702 Frc consts -- 0.7869 1.3491 0.7053 IR Inten -- 82.8161 5.0138 11.7192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.05 -0.02 -0.01 0.03 0.01 0.00 -0.04 2 6 0.02 -0.07 0.03 -0.08 0.16 0.04 -0.02 0.05 -0.10 3 6 0.02 -0.03 -0.01 -0.06 0.07 0.00 -0.02 0.00 0.02 4 6 0.00 0.03 -0.08 0.01 -0.10 -0.04 0.02 0.00 -0.07 5 6 0.01 -0.01 -0.03 -0.06 -0.14 -0.06 -0.03 -0.01 0.09 6 6 0.03 0.02 0.02 -0.09 -0.02 -0.02 -0.03 -0.02 0.06 7 1 -0.03 0.07 0.03 0.10 0.00 0.01 0.09 0.18 0.00 8 1 0.03 0.07 -0.35 -0.03 -0.07 -0.20 -0.04 -0.05 0.24 9 1 0.11 -0.04 -0.25 -0.18 0.15 -0.27 -0.11 0.01 0.53 10 6 -0.01 -0.02 0.02 0.08 0.15 0.02 0.03 -0.02 0.04 11 6 -0.05 0.09 0.17 0.22 -0.02 0.06 0.04 0.01 0.06 12 1 -0.01 -0.02 0.19 -0.23 -0.17 0.21 0.06 0.03 -0.54 13 1 0.05 0.03 -0.15 -0.18 0.09 0.04 0.01 0.03 -0.41 14 1 -0.07 0.29 -0.49 0.42 0.06 -0.17 0.11 0.07 -0.13 15 16 0.03 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.00 -0.01 16 8 -0.01 0.00 0.01 0.02 -0.02 -0.01 0.01 0.01 -0.01 17 8 -0.04 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 18 1 -0.21 -0.51 0.11 0.24 -0.27 0.02 -0.08 -0.19 0.05 19 1 -0.08 -0.05 -0.07 0.30 0.19 0.10 -0.09 -0.07 -0.13 22 23 24 A A A Frequencies -- 949.1266 971.5984 984.8530 Red. masses -- 1.5610 1.7184 1.7034 Frc consts -- 0.8285 0.9558 0.9734 IR Inten -- 8.7949 6.7463 0.6983 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.09 0.01 -0.01 0.00 0.01 0.01 -0.15 2 6 0.02 -0.04 0.08 0.05 -0.04 -0.09 -0.02 0.00 0.10 3 6 -0.01 0.01 0.04 -0.01 0.01 0.11 0.01 0.00 -0.05 4 6 0.00 -0.01 -0.05 0.00 -0.01 0.00 0.00 0.01 0.02 5 6 0.00 -0.02 0.11 0.02 0.00 -0.08 0.01 0.01 -0.08 6 6 0.01 0.02 -0.05 -0.01 0.01 0.09 -0.02 -0.02 0.14 7 1 -0.13 -0.33 -0.02 -0.13 -0.46 -0.05 0.03 0.14 0.02 8 1 -0.03 0.02 0.46 0.04 0.07 0.03 -0.08 -0.06 0.57 9 1 0.08 -0.01 -0.38 -0.01 -0.06 0.40 0.04 0.03 -0.40 10 6 -0.05 0.06 -0.07 -0.08 0.08 -0.10 0.03 -0.02 0.03 11 6 -0.01 0.01 0.03 -0.01 0.01 0.00 0.00 0.00 -0.01 12 1 0.03 0.02 -0.47 -0.07 -0.03 0.35 -0.02 -0.02 0.28 13 1 -0.03 0.00 0.24 0.05 0.05 -0.43 0.07 0.03 -0.55 14 1 0.08 0.05 -0.08 -0.01 0.01 -0.02 -0.04 -0.01 0.02 15 16 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.01 -0.02 0.02 0.02 -0.03 0.02 -0.01 0.01 -0.01 17 8 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 18 1 -0.17 -0.11 0.05 -0.01 0.00 0.00 0.07 0.03 -0.02 19 1 0.20 0.16 0.23 0.24 0.21 0.33 -0.07 -0.06 -0.10 25 26 27 A A A Frequencies -- 1048.1966 1067.9888 1084.6594 Red. masses -- 1.8463 6.4589 2.4135 Frc consts -- 1.1952 4.3405 1.6730 IR Inten -- 79.4061 150.8162 78.6160 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 -0.01 0.03 0.11 0.01 0.03 0.03 0.01 2 6 0.06 0.02 0.00 -0.12 0.01 -0.01 -0.04 0.01 0.01 3 6 -0.04 0.06 -0.01 0.07 -0.11 -0.02 0.02 -0.06 -0.04 4 6 -0.05 -0.08 0.06 0.08 0.10 0.02 0.02 0.00 0.06 5 6 0.08 0.04 -0.01 -0.11 -0.03 -0.02 -0.03 0.05 -0.01 6 6 -0.03 0.06 0.01 0.03 -0.11 -0.01 0.02 -0.03 0.00 7 1 -0.09 0.09 0.04 0.29 -0.03 -0.12 0.21 0.01 -0.04 8 1 0.03 0.05 0.00 -0.11 -0.21 -0.03 -0.03 -0.11 -0.02 9 1 -0.15 -0.01 0.02 0.24 0.06 0.00 0.08 0.03 -0.01 10 6 0.06 -0.04 -0.02 -0.03 0.06 0.01 -0.16 0.10 0.14 11 6 -0.01 -0.02 -0.03 0.04 0.01 -0.03 -0.03 -0.01 -0.03 12 1 -0.09 0.02 0.08 0.21 0.00 0.04 0.11 0.05 0.07 13 1 0.13 -0.15 0.00 -0.19 0.19 0.00 0.00 0.00 0.01 14 1 0.60 0.03 -0.04 -0.21 -0.03 0.10 0.52 0.04 -0.06 15 16 0.05 -0.01 0.03 0.15 0.00 0.15 -0.03 0.00 -0.03 16 8 -0.04 0.03 0.02 0.04 -0.04 -0.01 0.13 -0.08 -0.09 17 8 -0.09 0.00 -0.07 -0.33 0.00 -0.29 0.05 0.00 0.05 18 1 -0.65 0.06 0.12 0.10 0.11 -0.03 -0.59 0.06 0.11 19 1 0.10 -0.04 -0.15 -0.36 0.05 0.34 -0.33 0.05 0.23 28 29 30 A A A Frequencies -- 1104.0496 1131.3827 1150.4649 Red. masses -- 2.5043 1.3014 1.4232 Frc consts -- 1.7985 0.9815 1.1099 IR Inten -- 7.1126 20.6052 8.3801 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.12 -0.01 0.01 -0.02 0.00 -0.09 0.03 -0.01 2 6 0.09 0.00 0.02 0.01 0.00 0.00 0.05 0.08 0.01 3 6 -0.07 0.07 -0.02 0.01 0.02 -0.02 -0.03 -0.01 -0.01 4 6 -0.02 -0.11 -0.05 -0.01 -0.01 0.00 -0.02 -0.03 -0.01 5 6 0.08 0.03 0.03 0.01 0.01 0.00 0.06 -0.04 0.01 6 6 -0.02 0.11 0.01 0.01 0.03 0.00 -0.08 -0.06 -0.01 7 1 0.09 0.10 0.01 0.68 -0.01 -0.34 0.15 0.03 -0.07 8 1 0.12 0.14 0.02 -0.01 -0.05 -0.01 0.08 0.41 0.03 9 1 -0.39 -0.06 -0.07 -0.18 -0.02 -0.03 0.46 0.13 0.06 10 6 -0.12 0.04 0.12 0.03 -0.01 -0.09 -0.01 0.02 0.00 11 6 -0.04 0.03 0.02 0.00 0.00 0.01 -0.01 0.00 0.01 12 1 -0.43 -0.02 -0.11 -0.13 0.00 -0.02 0.40 0.00 0.04 13 1 0.15 -0.12 0.00 0.03 -0.01 0.00 0.27 -0.51 0.00 14 1 -0.33 0.01 -0.03 -0.01 0.01 -0.01 -0.03 0.01 -0.03 15 16 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 16 8 0.10 -0.04 -0.09 -0.04 -0.01 0.09 0.01 -0.01 0.00 17 8 -0.05 0.00 -0.05 0.02 0.00 0.02 0.00 0.00 0.00 18 1 0.50 0.01 -0.11 -0.04 -0.03 0.01 0.12 0.02 -0.03 19 1 -0.21 -0.02 0.04 -0.48 0.01 0.34 -0.07 0.02 0.08 31 32 33 A A A Frequencies -- 1156.8453 1199.9596 1236.7807 Red. masses -- 1.4209 1.1320 1.2294 Frc consts -- 1.1204 0.9604 1.1080 IR Inten -- 9.1061 54.9167 25.8607 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.03 0.04 0.01 2 6 0.01 -0.07 0.00 0.00 0.01 0.00 -0.07 0.00 -0.01 3 6 0.00 0.09 0.00 -0.01 -0.01 0.00 0.01 -0.04 0.00 4 6 -0.02 0.07 0.01 0.02 0.00 0.02 0.06 0.02 0.02 5 6 0.03 -0.09 0.00 0.01 -0.01 -0.01 -0.04 -0.01 -0.01 6 6 -0.03 0.01 0.00 -0.01 -0.01 0.00 0.03 -0.05 0.00 7 1 0.03 0.00 -0.02 0.00 -0.02 0.01 -0.06 0.00 0.03 8 1 0.23 0.59 0.07 0.03 0.08 0.01 0.22 0.50 0.06 9 1 -0.32 -0.10 -0.05 0.05 0.01 0.01 -0.30 -0.02 -0.04 10 6 -0.04 -0.05 0.01 0.00 0.01 0.01 0.03 0.01 -0.01 11 6 0.05 -0.03 0.00 0.06 0.06 -0.04 0.03 -0.02 0.01 12 1 0.40 -0.04 0.05 -0.20 -0.03 0.00 -0.37 -0.05 -0.04 13 1 -0.29 0.37 -0.01 0.04 -0.08 0.00 0.20 -0.28 0.01 14 1 0.14 -0.05 0.10 -0.34 -0.19 0.56 -0.26 0.07 -0.26 15 16 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 16 8 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.08 0.01 -0.37 -0.57 0.02 -0.26 0.33 0.09 19 1 -0.15 -0.07 -0.03 -0.01 -0.01 -0.03 0.03 0.01 0.02 34 35 36 A A A Frequencies -- 1245.9274 1265.1450 1268.5966 Red. masses -- 1.2916 1.2162 1.1287 Frc consts -- 1.1813 1.1469 1.0702 IR Inten -- 29.8424 18.3201 26.1505 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.00 0.04 0.00 0.01 0.02 0.00 0.00 2 6 -0.01 -0.01 0.00 -0.04 -0.03 0.00 -0.03 -0.01 0.00 3 6 0.08 0.02 0.02 -0.03 -0.02 -0.02 -0.01 -0.02 -0.01 4 6 -0.06 0.05 -0.02 0.01 0.02 0.00 0.01 -0.01 0.00 5 6 -0.08 -0.01 -0.01 -0.02 0.02 0.00 -0.01 0.02 0.00 6 6 0.04 -0.01 0.00 0.04 -0.02 0.00 0.02 -0.01 0.00 7 1 -0.27 -0.11 0.10 0.50 -0.26 -0.21 0.05 0.67 -0.03 8 1 0.00 0.00 0.00 0.12 0.20 0.02 0.07 0.12 0.02 9 1 -0.29 -0.04 -0.04 0.13 -0.01 0.00 -0.04 -0.02 0.00 10 6 0.01 -0.01 -0.02 -0.05 0.01 0.04 -0.04 -0.06 -0.03 11 6 -0.02 0.00 0.00 -0.05 0.01 -0.01 -0.04 0.02 -0.01 12 1 -0.07 -0.01 -0.01 -0.17 0.00 -0.03 0.01 0.02 0.00 13 1 0.34 -0.42 0.01 0.05 -0.03 0.00 0.02 -0.01 0.00 14 1 0.45 -0.04 0.21 0.28 -0.01 0.09 0.14 -0.01 0.10 15 16 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 -0.02 0.03 0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.31 -0.26 -0.09 0.18 -0.11 -0.06 0.10 -0.13 -0.04 19 1 -0.27 -0.05 0.05 0.40 -0.03 -0.47 0.44 0.17 0.48 37 38 39 A A A Frequencies -- 1272.8689 1294.1250 1354.1262 Red. masses -- 1.8487 1.5701 4.1433 Frc consts -- 1.7647 1.5493 4.4762 IR Inten -- 24.4452 39.6198 5.3398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.01 0.05 0.00 -0.16 0.09 -0.01 2 6 0.02 -0.04 0.00 0.06 0.01 0.01 0.08 0.15 0.02 3 6 0.05 0.16 0.01 0.09 0.03 0.00 0.20 0.03 0.02 4 6 -0.04 0.12 0.00 -0.05 0.00 0.00 0.25 -0.04 0.04 5 6 0.00 -0.06 0.00 -0.05 -0.03 -0.01 0.14 -0.09 0.01 6 6 0.00 -0.02 0.00 -0.02 0.03 0.00 -0.12 -0.15 -0.02 7 1 0.01 0.14 -0.03 0.27 0.01 -0.13 -0.01 -0.09 -0.03 8 1 -0.05 -0.08 -0.01 -0.17 -0.33 -0.04 -0.22 -0.09 -0.03 9 1 0.63 0.05 0.08 -0.39 -0.04 -0.05 -0.47 0.08 -0.05 10 6 -0.09 -0.09 0.00 -0.12 -0.05 0.02 -0.09 -0.06 -0.02 11 6 0.09 -0.06 0.01 0.10 -0.02 0.01 -0.20 0.07 -0.02 12 1 -0.65 -0.12 -0.09 0.34 0.01 0.04 -0.44 -0.15 -0.07 13 1 0.01 -0.04 0.00 0.21 -0.28 0.01 -0.34 0.17 -0.03 14 1 0.07 0.00 -0.10 -0.30 -0.01 -0.08 0.17 0.05 0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.01 0.00 -0.01 0.00 0.02 0.00 -0.02 0.01 0.01 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 18 1 -0.05 0.14 0.04 -0.19 0.09 0.07 0.05 -0.03 -0.05 19 1 -0.03 -0.03 0.08 0.40 0.02 -0.16 0.07 -0.03 -0.07 40 41 42 A A A Frequencies -- 1490.2008 1532.3528 1638.8137 Red. masses -- 4.9343 5.0442 10.4088 Frc consts -- 6.4560 6.9784 16.4706 IR Inten -- 14.7092 38.8998 4.0028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.17 -0.03 0.06 -0.18 -0.01 0.16 0.45 0.05 2 6 -0.03 0.18 0.01 -0.21 0.02 -0.02 -0.15 -0.21 -0.03 3 6 0.26 -0.04 0.03 0.16 0.23 0.03 -0.04 0.38 0.02 4 6 -0.23 -0.11 -0.04 0.25 -0.20 0.03 -0.13 -0.47 -0.05 5 6 -0.04 0.18 0.01 -0.21 -0.07 -0.03 0.13 0.19 0.03 6 6 0.24 -0.13 0.02 0.01 0.19 0.01 0.06 -0.33 -0.01 7 1 -0.02 -0.08 0.00 -0.08 -0.06 0.03 -0.04 0.00 0.02 8 1 0.13 0.52 0.05 0.16 0.15 0.03 -0.06 -0.12 -0.02 9 1 0.04 0.16 0.01 0.46 0.10 0.06 0.10 -0.09 0.00 10 6 -0.07 -0.02 -0.01 -0.04 -0.06 -0.02 0.00 -0.03 0.00 11 6 0.08 0.00 0.01 -0.09 0.06 -0.01 0.01 0.03 0.01 12 1 -0.04 0.15 0.00 0.49 0.01 0.06 -0.03 0.08 0.00 13 1 -0.23 0.47 0.00 0.20 -0.13 0.02 -0.11 0.02 -0.01 14 1 -0.12 -0.01 0.00 -0.13 0.03 -0.03 -0.23 -0.01 -0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 -0.01 0.00 0.01 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 -0.04 0.00 -0.08 0.01 0.02 -0.03 -0.04 0.01 19 1 0.07 0.01 -0.04 -0.15 -0.05 -0.03 -0.17 -0.03 -0.02 43 44 45 A A A Frequencies -- 1649.9508 2652.9850 2655.3727 Red. masses -- 10.9574 1.0843 1.0856 Frc consts -- 17.5752 4.4962 4.5101 IR Inten -- 16.7964 67.7531 87.7210 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.25 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.07 0.02 -0.12 -0.01 -0.30 0.28 0.01 0.68 8 1 0.08 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.13 0.04 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 10 6 -0.03 0.00 -0.01 0.01 -0.02 0.03 -0.03 0.04 -0.06 11 6 0.03 -0.01 0.01 -0.01 -0.04 -0.07 0.00 -0.02 -0.03 12 1 -0.14 -0.06 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.01 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.02 -0.04 0.51 0.15 -0.02 0.23 0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 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 0.04 -0.02 -0.03 0.16 -0.08 0.72 0.07 -0.03 0.31 19 1 0.12 0.02 -0.01 -0.04 0.22 -0.04 0.09 -0.52 0.10 46 47 48 A A A Frequencies -- 2720.0088 2734.2795 2747.4325 Red. masses -- 1.0458 1.0503 1.0696 Frc consts -- 4.5589 4.6264 4.7569 IR Inten -- 60.5089 89.7786 13.9356 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 -0.04 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 3 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 7 1 0.23 -0.03 0.54 -0.02 0.00 -0.04 0.01 0.00 0.02 8 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.48 -0.21 0.04 9 1 0.01 -0.06 0.00 0.00 0.01 0.00 -0.07 0.52 0.02 10 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 -0.06 0.02 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 -0.12 -0.01 -0.04 0.34 0.02 13 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 -0.08 14 1 0.00 0.06 0.02 -0.04 0.74 0.27 0.00 0.05 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 0.00 -0.04 -0.12 0.03 -0.57 -0.01 0.00 -0.03 19 1 -0.15 0.76 -0.19 0.01 -0.05 0.01 -0.01 0.03 -0.01 49 50 51 A A A Frequencies -- 2752.1065 2757.7929 2766.7614 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8671 IR Inten -- 64.7523 213.3227 135.8296 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 2 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 6 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 7 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 8 1 0.15 -0.07 0.01 -0.53 0.23 -0.05 0.54 -0.23 0.05 9 1 -0.09 0.69 0.03 -0.04 0.31 0.01 0.04 -0.35 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.04 -0.32 -0.02 -0.08 0.71 0.04 -0.06 0.48 0.03 13 1 0.48 0.36 0.09 0.15 0.11 0.03 0.41 0.31 0.07 14 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 0.06 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.04 19 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 ------------------- - 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 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.066492620.916133181.08823 X 0.99998 0.00026 0.00617 Y -0.00032 0.99996 0.00942 Z -0.00617 -0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42551 0.68859 0.56733 Zero-point vibrational energy 356049.3 (Joules/Mol) 85.09783 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.36 166.44 211.65 340.56 389.66 (Kelvin) 426.67 490.79 505.57 620.31 641.19 674.25 803.27 832.30 925.77 995.93 1068.84 1148.72 1195.62 1241.33 1267.99 1298.27 1365.58 1397.91 1416.98 1508.12 1536.60 1560.58 1588.48 1627.81 1655.26 1664.44 1726.47 1779.45 1792.61 1820.26 1825.23 1831.37 1861.95 1948.28 2144.06 2204.71 2357.88 2373.91 3817.05 3820.48 3913.48 3934.01 3952.94 3959.66 3967.84 3980.75 Zero-point correction= 0.135612 (Hartree/Particle) Thermal correction to Energy= 0.145001 Thermal correction to Enthalpy= 0.145945 Thermal correction to Gibbs Free Energy= 0.100423 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066033 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021455 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.810 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.579 24.338 Vibration 1 0.595 1.979 4.977 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.643980D-46 -46.191128 -106.359002 Total V=0 0.153440D+17 16.185937 37.269498 Vib (Bot) 0.843707D-60 -60.073808 -138.325056 Vib (Bot) 1 0.448363D+01 0.651630 1.500433 Vib (Bot) 2 0.176832D+01 0.247561 0.570031 Vib (Bot) 3 0.137953D+01 0.139733 0.321746 Vib (Bot) 4 0.829638D+00 -0.081111 -0.186765 Vib (Bot) 5 0.713302D+00 -0.146727 -0.337851 Vib (Bot) 6 0.642528D+00 -0.192108 -0.442346 Vib (Bot) 7 0.543958D+00 -0.264435 -0.608883 Vib (Bot) 8 0.524580D+00 -0.280188 -0.645157 Vib (Bot) 9 0.403779D+00 -0.393856 -0.906887 Vib (Bot) 10 0.386159D+00 -0.413234 -0.951507 Vib (Bot) 11 0.360349D+00 -0.443277 -1.020682 Vib (Bot) 12 0.278844D+00 -0.554639 -1.277104 Vib (Bot) 13 0.263818D+00 -0.578695 -1.332494 Vib (V=0) 0.201028D+03 2.303256 5.303444 Vib (V=0) 1 0.501142D+01 0.699961 1.611720 Vib (V=0) 2 0.233765D+01 0.368780 0.849147 Vib (V=0) 3 0.196735D+01 0.293882 0.676687 Vib (V=0) 4 0.146866D+01 0.166921 0.384350 Vib (V=0) 5 0.137109D+01 0.137066 0.315607 Vib (V=0) 6 0.131415D+01 0.118645 0.273191 Vib (V=0) 7 0.123884D+01 0.093017 0.214179 Vib (V=0) 8 0.122470D+01 0.088028 0.202693 Vib (V=0) 9 0.114268D+01 0.057925 0.133377 Vib (V=0) 10 0.113176D+01 0.053754 0.123772 Vib (V=0) 11 0.111632D+01 0.047789 0.110038 Vib (V=0) 12 0.107250D+01 0.030396 0.069990 Vib (V=0) 13 0.106533D+01 0.027485 0.063286 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891593D+06 5.950167 13.700765 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003715 0.000021274 0.000001085 2 6 -0.000023780 0.000006368 -0.000000397 3 6 0.000018521 -0.000005407 0.000004740 4 6 0.000016771 0.000002886 0.000000408 5 6 -0.000023300 -0.000008588 0.000000205 6 6 0.000007411 -0.000020834 -0.000001943 7 1 0.000004750 0.000001424 0.000008713 8 1 -0.000002138 -0.000002478 -0.000000690 9 1 0.000001774 0.000003245 -0.000002032 10 6 -0.000005827 0.000000871 -0.000014950 11 6 -0.000012720 -0.000008849 0.000002867 12 1 0.000003186 -0.000001998 -0.000003336 13 1 -0.000003506 0.000000958 0.000001836 14 1 0.000002821 -0.000001439 0.000002082 15 16 0.000015758 0.000008251 0.000009680 16 8 0.000008048 0.000002941 0.000004835 17 8 -0.000011571 0.000000080 -0.000012557 18 1 0.000005411 -0.000000017 -0.000000553 19 1 0.000002107 0.000001311 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023780 RMS 0.000008780 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025312 RMS 0.000005072 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04167 0.04468 Eigenvalues --- 0.06090 0.07070 0.08310 0.08369 0.08939 Eigenvalues --- 0.09100 0.10927 0.11037 0.11094 0.11840 Eigenvalues --- 0.14166 0.14528 0.15188 0.15632 0.16198 Eigenvalues --- 0.16385 0.19373 0.21234 0.24582 0.25088 Eigenvalues --- 0.25231 0.25795 0.26356 0.26461 0.27383 Eigenvalues --- 0.27934 0.28123 0.33877 0.38441 0.40295 Eigenvalues --- 0.48158 0.49193 0.52698 0.53126 0.53611 Eigenvalues --- 0.68716 Angle between quadratic step and forces= 69.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010484 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 2.63830 0.00000 0.00000 -0.00005 -0.00005 2.63825 R2 2.64461 0.00002 0.00000 0.00008 0.00008 2.64469 R3 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R4 2.64710 0.00003 0.00000 0.00009 0.00009 2.64719 R5 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R6 2.66181 0.00001 0.00000 -0.00003 -0.00003 2.66178 R7 2.83888 0.00001 0.00000 0.00000 0.00000 2.83888 R8 2.65582 0.00002 0.00000 0.00008 0.00008 2.65590 R9 2.80360 0.00000 0.00000 -0.00001 -0.00001 2.80359 R10 2.63730 0.00000 0.00000 -0.00005 -0.00005 2.63724 R11 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R12 2.05840 0.00000 0.00000 0.00000 0.00000 2.05841 R13 2.09196 0.00001 0.00000 0.00005 0.00005 2.09201 R14 2.70756 0.00000 0.00000 -0.00001 -0.00001 2.70755 R15 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 R16 2.08985 0.00000 0.00000 0.00000 0.00000 2.08984 R17 3.47978 0.00001 0.00000 0.00007 0.00007 3.47985 R18 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 R19 3.17316 0.00000 0.00000 -0.00002 -0.00002 3.17314 R20 2.76842 -0.00002 0.00000 -0.00004 -0.00004 2.76838 A1 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A2 2.09518 0.00000 0.00000 0.00006 0.00006 2.09523 A3 2.09533 0.00000 0.00000 -0.00005 -0.00005 2.09528 A4 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A5 2.09137 0.00000 0.00000 0.00004 0.00004 2.09141 A6 2.09339 0.00000 0.00000 -0.00004 -0.00004 2.09334 A7 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A8 2.10690 0.00000 0.00000 -0.00006 -0.00006 2.10684 A9 2.08051 0.00000 0.00000 0.00006 0.00006 2.08057 A10 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A11 2.10389 0.00000 0.00000 0.00002 0.00002 2.10391 A12 2.09661 0.00001 0.00000 -0.00001 -0.00001 2.09660 A13 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A14 2.09373 0.00000 0.00000 -0.00005 -0.00005 2.09368 A15 2.08983 0.00000 0.00000 0.00004 0.00004 2.08987 A16 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A17 2.09285 0.00000 0.00000 -0.00005 -0.00005 2.09280 A18 2.09219 0.00000 0.00000 0.00005 0.00005 2.09224 A19 1.96478 0.00000 0.00000 -0.00002 -0.00002 1.96476 A20 1.90096 0.00000 0.00000 0.00009 0.00009 1.90105 A21 1.97786 0.00000 0.00000 0.00001 0.00001 1.97787 A22 1.91534 0.00000 0.00000 -0.00004 -0.00004 1.91530 A23 1.90226 0.00000 0.00000 -0.00002 -0.00002 1.90223 A24 1.79468 0.00000 0.00000 -0.00002 -0.00002 1.79466 A25 1.96180 0.00000 0.00000 0.00005 0.00005 1.96184 A26 1.98117 0.00000 0.00000 0.00000 0.00000 1.98117 A27 1.91812 0.00000 0.00000 0.00004 0.00004 1.91816 A28 1.87180 0.00000 0.00000 0.00000 0.00000 1.87180 A29 1.82831 0.00000 0.00000 -0.00002 -0.00002 1.82830 A30 1.89519 -0.00001 0.00000 -0.00008 -0.00008 1.89511 A31 1.77641 0.00000 0.00000 0.00004 0.00004 1.77646 A32 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A33 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A34 2.08408 0.00000 0.00000 0.00006 0.00006 2.08414 D1 -0.01324 0.00000 0.00000 -0.00005 -0.00005 -0.01328 D2 3.12616 0.00000 0.00000 -0.00007 -0.00007 3.12609 D3 3.13427 0.00000 0.00000 -0.00003 -0.00003 3.13424 D4 -0.00951 0.00000 0.00000 -0.00006 -0.00006 -0.00957 D5 0.01089 0.00000 0.00000 -0.00001 -0.00001 0.01087 D6 -3.13217 0.00000 0.00000 -0.00004 -0.00004 -3.13221 D7 -3.13662 0.00000 0.00000 -0.00003 -0.00003 -3.13665 D8 0.00351 0.00000 0.00000 -0.00006 -0.00006 0.00345 D9 0.00046 0.00000 0.00000 0.00005 0.00005 0.00051 D10 3.10242 0.00000 0.00000 0.00010 0.00010 3.10252 D11 -3.13894 0.00000 0.00000 0.00008 0.00008 -3.13886 D12 -0.03698 0.00000 0.00000 0.00013 0.00013 -0.03685 D13 0.01456 0.00000 0.00000 0.00000 0.00000 0.01456 D14 -3.09590 0.00000 0.00000 0.00003 0.00003 -3.09587 D15 -3.08801 0.00000 0.00000 -0.00004 -0.00004 -3.08805 D16 0.08472 0.00000 0.00000 -0.00002 -0.00002 0.08471 D17 1.89261 0.00000 0.00000 -0.00019 -0.00019 1.89243 D18 -2.26218 0.00000 0.00000 -0.00019 -0.00019 -2.26237 D19 -0.27622 0.00000 0.00000 -0.00015 -0.00015 -0.27637 D20 -1.28828 0.00000 0.00000 -0.00014 -0.00014 -1.28842 D21 0.84011 0.00000 0.00000 -0.00014 -0.00014 0.83997 D22 2.82607 0.00000 0.00000 -0.00010 -0.00010 2.82597 D23 -0.01694 0.00000 0.00000 -0.00006 -0.00006 -0.01700 D24 3.13344 0.00000 0.00000 -0.00012 -0.00012 3.13333 D25 3.09365 0.00000 0.00000 -0.00009 -0.00009 3.09356 D26 -0.03915 0.00000 0.00000 -0.00014 -0.00014 -0.03930 D27 -2.83640 0.00000 0.00000 0.00008 0.00008 -2.83632 D28 -0.70810 0.00000 0.00000 0.00011 0.00011 -0.70799 D29 1.41795 0.00000 0.00000 0.00004 0.00004 1.41800 D30 0.33659 0.00000 0.00000 0.00010 0.00010 0.33669 D31 2.46489 0.00000 0.00000 0.00014 0.00014 2.46502 D32 -1.69225 0.00000 0.00000 0.00007 0.00007 -1.69218 D33 0.00430 0.00000 0.00000 0.00006 0.00006 0.00436 D34 -3.13583 0.00000 0.00000 0.00009 0.00009 -3.13574 D35 3.13712 0.00000 0.00000 0.00012 0.00012 3.13724 D36 -0.00301 0.00000 0.00000 0.00015 0.00015 -0.00286 D37 -1.10396 0.00000 0.00000 0.00027 0.00027 -1.10369 D38 1.05413 0.00000 0.00000 0.00028 0.00028 1.05441 D39 3.07642 0.00000 0.00000 0.00022 0.00022 3.07664 D40 0.41588 0.00000 0.00000 -0.00001 -0.00001 0.41588 D41 2.39849 0.00000 0.00000 0.00001 0.00001 2.39850 D42 2.59349 0.00000 0.00000 0.00005 0.00005 2.59355 D43 -1.70708 0.00000 0.00000 0.00007 0.00007 -1.70701 D44 -1.72289 0.00000 0.00000 -0.00001 -0.00001 -1.72290 D45 0.25972 0.00000 0.00000 0.00001 0.00001 0.25973 D46 0.46584 0.00000 0.00000 -0.00017 -0.00017 0.46567 D47 -1.43316 0.00000 0.00000 -0.00019 -0.00019 -1.43336 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000334 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-7.663997D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4008 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0895 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5023 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4054 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0893 -DE/DX = 0.0 ! ! R13 R(7,10) 1.107 -DE/DX = 0.0 ! ! R14 R(10,16) 1.4328 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1088 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1059 -DE/DX = 0.0 ! ! R17 R(11,15) 1.8414 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1129 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6792 -DE/DX = 0.0 ! ! R20 R(15,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9005 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0448 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0539 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2311 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.8266 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9422 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0405 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.7165 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.2046 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3052 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.5438 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1269 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2978 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.962 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.7382 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2149 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.9115 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.8736 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.5738 -DE/DX = 0.0 ! ! A20 A(3,10,16) 108.917 -DE/DX = 0.0 ! ! A21 A(3,10,19) 113.3231 -DE/DX = 0.0 ! ! A22 A(7,10,16) 109.741 -DE/DX = 0.0 ! ! A23 A(7,10,19) 108.9913 -DE/DX = 0.0 ! ! A24 A(16,10,19) 102.8278 -DE/DX = 0.0 ! ! A25 A(4,11,14) 112.4028 -DE/DX = 0.0 ! ! A26 A(4,11,15) 113.5125 -DE/DX = 0.0 ! ! A27 A(4,11,18) 109.8999 -DE/DX = 0.0 ! ! A28 A(14,11,15) 107.2465 -DE/DX = 0.0 ! ! A29 A(14,11,18) 104.7547 -DE/DX = 0.0 ! ! A30 A(15,11,18) 108.5863 -DE/DX = 0.0 ! ! A31 A(11,15,16) 101.781 -DE/DX = 0.0 ! ! A32 A(11,15,17) 103.24 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.5521 -DE/DX = 0.0 ! ! A34 A(10,16,15) 119.409 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.7586 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.116 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.5803 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.5451 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4602 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7152 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2009 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0263 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.7557 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8481 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.1187 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8339 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -177.3821 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -176.9297 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8542 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 108.4388 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -129.6133 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -15.8263 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -73.8131 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) 48.1349 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 161.9219 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.9705 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.5331 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.2532 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.2433 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -162.5137 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -40.571 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 81.2427 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 19.2849 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 141.2276 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -96.9587 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.2461 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.6701 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.7437 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1725 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) -63.2523 -DE/DX = 0.0 ! ! D38 D(7,10,16,15) 60.3972 -DE/DX = 0.0 ! ! D39 D(19,10,16,15) 176.2657 -DE/DX = 0.0 ! ! D40 D(4,11,15,16) 23.8284 -DE/DX = 0.0 ! ! D41 D(4,11,15,17) 137.4236 -DE/DX = 0.0 ! ! D42 D(14,11,15,16) 148.5963 -DE/DX = 0.0 ! ! D43 D(14,11,15,17) -97.8084 -DE/DX = 0.0 ! ! D44 D(18,11,15,16) -98.7142 -DE/DX = 0.0 ! ! D45 D(18,11,15,17) 14.8811 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) 26.6906 -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 Wed Feb 22 21:55:00 2017.