Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2564. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_prod uctopt_test1.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 S -2.01542 -0.27016 -0.45226 O -3.15644 -0.24186 0.46441 O -1.32449 1.26 -0.54698 C 2.16019 1.20734 0.02885 C 0.86579 0.71341 0.23137 C 0.63461 -0.67663 0.24078 C 1.71017 -1.55628 0.03585 C 2.99822 -1.05583 -0.16237 C 3.22582 0.32495 -0.16178 H 2.33719 2.28226 0.01644 H 1.5419 -2.6315 0.03722 H 3.82904 -1.74304 -0.31757 H 4.2319 0.71129 -0.31483 C -0.30512 1.64239 0.38424 H -0.0804 2.68666 0.0872 H -0.71771 1.64063 1.41121 C -0.73121 -1.19733 0.48946 H -0.97288 -1.14765 1.57376 H -0.8347 -2.26672 0.2287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4639 estimate D2E/DX2 ! ! R2 R(1,3) 1.6816 estimate D2E/DX2 ! ! R3 R(1,17) 1.8427 estimate D2E/DX2 ! ! R4 R(3,14) 1.4327 estimate D2E/DX2 ! ! R5 R(4,5) 1.4002 estimate D2E/DX2 ! ! R6 R(4,9) 1.3966 estimate D2E/DX2 ! ! R7 R(4,10) 1.0895 estimate D2E/DX2 ! ! R8 R(5,6) 1.4092 estimate D2E/DX2 ! ! R9 R(5,14) 1.5025 estimate D2E/DX2 ! ! R10 R(6,7) 1.4045 estimate D2E/DX2 ! ! R11 R(6,17) 1.4827 estimate D2E/DX2 ! ! R12 R(7,8) 1.396 estimate D2E/DX2 ! ! R13 R(7,11) 1.0883 estimate D2E/DX2 ! ! R14 R(8,9) 1.3994 estimate D2E/DX2 ! ! R15 R(8,12) 1.0893 estimate D2E/DX2 ! ! R16 R(9,13) 1.0885 estimate D2E/DX2 ! ! R17 R(14,15) 1.1087 estimate D2E/DX2 ! ! R18 R(14,16) 1.1068 estimate D2E/DX2 ! ! R19 R(17,18) 1.112 estimate D2E/DX2 ! ! R20 R(17,19) 1.1056 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.7508 estimate D2E/DX2 ! ! A2 A(2,1,17) 103.4684 estimate D2E/DX2 ! ! A3 A(3,1,17) 101.5536 estimate D2E/DX2 ! ! A4 A(1,3,14) 119.9082 estimate D2E/DX2 ! ! A5 A(5,4,9) 120.148 estimate D2E/DX2 ! ! A6 A(5,4,10) 119.9932 estimate D2E/DX2 ! ! A7 A(9,4,10) 119.8584 estimate D2E/DX2 ! ! A8 A(4,5,6) 120.0403 estimate D2E/DX2 ! ! A9 A(4,5,14) 121.1351 estimate D2E/DX2 ! ! A10 A(6,5,14) 118.7756 estimate D2E/DX2 ! ! A11 A(5,6,7) 119.4196 estimate D2E/DX2 ! ! A12 A(5,6,17) 119.9114 estimate D2E/DX2 ! ! A13 A(7,6,17) 120.6603 estimate D2E/DX2 ! ! A14 A(6,7,8) 120.1838 estimate D2E/DX2 ! ! A15 A(6,7,11) 120.0127 estimate D2E/DX2 ! ! A16 A(8,7,11) 119.8025 estimate D2E/DX2 ! ! A17 A(7,8,9) 120.2461 estimate D2E/DX2 ! ! A18 A(7,8,12) 119.8541 estimate D2E/DX2 ! ! A19 A(9,8,12) 119.8998 estimate D2E/DX2 ! ! A20 A(4,9,8) 119.9579 estimate D2E/DX2 ! ! A21 A(4,9,13) 120.0109 estimate D2E/DX2 ! ! A22 A(8,9,13) 120.0305 estimate D2E/DX2 ! ! A23 A(3,14,5) 108.8649 estimate D2E/DX2 ! ! A24 A(3,14,15) 102.7952 estimate D2E/DX2 ! ! A25 A(3,14,16) 109.722 estimate D2E/DX2 ! ! A26 A(5,14,15) 113.3999 estimate D2E/DX2 ! ! A27 A(5,14,16) 112.5795 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.006 estimate D2E/DX2 ! ! A29 A(1,17,6) 112.3057 estimate D2E/DX2 ! ! A30 A(1,17,18) 108.9276 estimate D2E/DX2 ! ! A31 A(1,17,19) 107.5122 estimate D2E/DX2 ! ! A32 A(6,17,18) 110.3677 estimate D2E/DX2 ! ! A33 A(6,17,19) 112.728 estimate D2E/DX2 ! ! A34 A(18,17,19) 104.6466 estimate D2E/DX2 ! ! D1 D(2,1,3,14) 88.1676 estimate D2E/DX2 ! ! D2 D(17,1,3,14) -20.8577 estimate D2E/DX2 ! ! D3 D(2,1,17,6) -143.992 estimate D2E/DX2 ! ! D4 D(2,1,17,18) -21.4188 estimate D2E/DX2 ! ! D5 D(2,1,17,19) 91.4426 estimate D2E/DX2 ! ! D6 D(3,1,17,6) -30.1865 estimate D2E/DX2 ! ! D7 D(3,1,17,18) 92.3867 estimate D2E/DX2 ! ! D8 D(3,1,17,19) -154.752 estimate D2E/DX2 ! ! D9 D(1,3,14,5) 60.9811 estimate D2E/DX2 ! ! D10 D(1,3,14,15) -178.4896 estimate D2E/DX2 ! ! D11 D(1,3,14,16) -62.6289 estimate D2E/DX2 ! ! D12 D(9,4,5,6) -0.1213 estimate D2E/DX2 ! ! D13 D(9,4,5,14) -177.5448 estimate D2E/DX2 ! ! D14 D(10,4,5,6) 179.6751 estimate D2E/DX2 ! ! D15 D(10,4,5,14) 2.2516 estimate D2E/DX2 ! ! D16 D(5,4,9,8) 0.569 estimate D2E/DX2 ! ! D17 D(5,4,9,13) -179.7411 estimate D2E/DX2 ! ! D18 D(10,4,9,8) -179.2277 estimate D2E/DX2 ! ! D19 D(10,4,9,13) 0.4622 estimate D2E/DX2 ! ! D20 D(4,5,6,7) -0.4681 estimate D2E/DX2 ! ! D21 D(4,5,6,17) 178.4613 estimate D2E/DX2 ! ! D22 D(14,5,6,7) 177.0158 estimate D2E/DX2 ! ! D23 D(14,5,6,17) -4.0547 estimate D2E/DX2 ! ! D24 D(4,5,14,3) 127.2913 estimate D2E/DX2 ! ! D25 D(4,5,14,15) 13.5333 estimate D2E/DX2 ! ! D26 D(4,5,14,16) -110.8176 estimate D2E/DX2 ! ! D27 D(6,5,14,3) -50.1641 estimate D2E/DX2 ! ! D28 D(6,5,14,15) -163.9221 estimate D2E/DX2 ! ! D29 D(6,5,14,16) 71.727 estimate D2E/DX2 ! ! D30 D(5,6,7,8) 0.6134 estimate D2E/DX2 ! ! D31 D(5,6,7,11) -179.7549 estimate D2E/DX2 ! ! D32 D(17,6,7,8) -178.3078 estimate D2E/DX2 ! ! D33 D(17,6,7,11) 1.3238 estimate D2E/DX2 ! ! D34 D(5,6,17,1) 44.2255 estimate D2E/DX2 ! ! D35 D(5,6,17,18) -77.5301 estimate D2E/DX2 ! ! D36 D(5,6,17,19) 165.8583 estimate D2E/DX2 ! ! D37 D(7,6,17,1) -136.8586 estimate D2E/DX2 ! ! D38 D(7,6,17,18) 101.3858 estimate D2E/DX2 ! ! D39 D(7,6,17,19) -15.2258 estimate D2E/DX2 ! ! D40 D(6,7,8,9) -0.1701 estimate D2E/DX2 ! ! D41 D(6,7,8,12) 179.8011 estimate D2E/DX2 ! ! D42 D(11,7,8,9) -179.8025 estimate D2E/DX2 ! ! D43 D(11,7,8,12) 0.1686 estimate D2E/DX2 ! ! D44 D(7,8,9,4) -0.4244 estimate D2E/DX2 ! ! D45 D(7,8,9,13) 179.8858 estimate D2E/DX2 ! ! D46 D(12,8,9,4) 179.6045 estimate D2E/DX2 ! ! D47 D(12,8,9,13) -0.0853 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 16 0 -2.015415 -0.270162 -0.452262 2 8 0 -3.156437 -0.241859 0.464413 3 8 0 -1.324487 1.260001 -0.546980 4 6 0 2.160190 1.207343 0.028850 5 6 0 0.865790 0.713414 0.231368 6 6 0 0.634606 -0.676631 0.240780 7 6 0 1.710165 -1.556280 0.035853 8 6 0 2.998224 -1.055830 -0.162366 9 6 0 3.225819 0.324946 -0.161778 10 1 0 2.337190 2.282257 0.016440 11 1 0 1.541897 -2.631504 0.037220 12 1 0 3.829039 -1.743041 -0.317570 13 1 0 4.231903 0.711293 -0.314825 14 6 0 -0.305116 1.642394 0.384244 15 1 0 -0.080395 2.686657 0.087199 16 1 0 -0.717714 1.640634 1.411209 17 6 0 -0.731210 -1.197333 0.489462 18 1 0 -0.972880 -1.147648 1.573760 19 1 0 -0.834701 -2.266719 0.228700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.463908 0.000000 3 O 1.681592 2.575760 0.000000 4 C 4.455353 5.527787 3.532326 0.000000 5 C 3.120275 4.140672 2.387864 1.400161 0.000000 6 C 2.769140 3.822440 2.865162 2.433450 1.409170 7 C 3.971436 5.059168 4.180938 2.800033 2.429549 8 C 5.083098 6.239812 4.919027 2.420912 2.798665 9 C 5.282903 6.437901 4.661330 1.396613 2.423883 10 H 5.067514 6.062325 3.843218 1.089460 2.161592 11 H 4.297673 5.288406 4.868394 3.888329 3.418083 12 H 6.028694 7.187623 5.969064 3.407320 3.887975 13 H 6.325435 7.490212 5.588242 2.157817 3.410139 14 C 2.698654 3.418606 1.432662 2.528499 1.502463 15 H 3.574647 4.263863 1.996320 2.685516 2.193112 16 H 2.967776 3.222976 2.085080 3.221954 2.181570 17 C 1.842735 2.606777 2.732157 3.788776 2.503593 18 H 2.441644 2.611326 3.227683 4.212939 2.940455 19 H 2.417444 3.089673 3.644081 4.591124 3.431162 6 7 8 9 10 6 C 0.000000 7 C 1.404494 0.000000 8 C 2.427552 1.396008 0.000000 9 C 2.807061 2.423897 1.399408 0.000000 10 H 3.421131 3.889461 3.407604 2.156963 0.000000 11 H 2.164750 1.088312 2.154872 3.408195 4.977747 12 H 3.413706 2.156250 1.089312 2.159795 4.305833 13 H 3.895584 3.409402 2.160540 1.088528 2.483466 14 C 2.506299 3.796610 4.300145 3.808059 2.743444 15 H 3.441877 4.605568 4.852462 4.070715 2.452196 16 H 2.927181 4.243402 4.853375 4.444859 3.418991 17 C 1.482709 2.508967 3.788612 4.289467 4.663301 18 H 2.140725 3.119434 4.335001 4.775950 5.014584 19 H 2.165038 2.649199 4.038626 4.832910 5.549696 11 12 13 14 15 11 H 0.000000 12 H 2.479165 0.000000 13 H 4.305155 2.487180 0.000000 14 C 4.668842 5.389337 4.684035 0.000000 15 H 5.560321 5.921971 4.760210 1.108702 0.000000 16 H 5.024425 5.925445 5.323681 1.106751 1.803702 17 C 2.725506 4.663150 5.377938 2.873443 3.958630 18 H 3.299528 5.195195 5.840563 3.105671 4.208122 19 H 2.412043 4.724735 5.902072 3.947888 5.012478 16 17 18 19 16 H 0.000000 17 C 2.983933 0.000000 18 H 2.804648 1.112014 0.000000 19 H 4.084045 1.105574 1.755164 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 16 0 -2.054102 -0.319698 -0.493478 2 8 0 -3.201921 -0.360938 0.414177 3 8 0 -1.414101 1.234913 -0.530015 4 6 0 2.066204 1.278111 0.072425 5 6 0 0.787648 0.734794 0.247210 6 6 0 0.603040 -0.661656 0.207089 7 6 0 1.708858 -1.497521 -0.018963 8 6 0 2.980828 -0.948049 -0.189281 9 6 0 3.162088 0.438677 -0.139514 10 1 0 2.207225 2.358095 0.098306 11 1 0 1.576653 -2.577145 -0.055820 12 1 0 3.835253 -1.601538 -0.361070 13 1 0 4.155745 0.863258 -0.270924 14 6 0 -0.414742 1.618565 0.422147 15 1 0 -0.222979 2.679341 0.162914 16 1 0 -0.834341 1.567669 1.445007 17 6 0 -0.746323 -1.235679 0.426503 18 1 0 -0.997224 -1.231495 1.509834 19 1 0 -0.812121 -2.298274 0.128415 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4186579 0.6905481 0.5684767 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 -3.881691125437 -0.604140948703 -0.932538146940 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 O2 Shell 2 SP 6 bf 10 - 13 -6.050754276912 -0.682074289153 0.782680162095 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 O3 Shell 3 SP 6 bf 14 - 17 -2.672263979523 2.333647995693 -1.001583067623 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 C4 Shell 4 SP 6 bf 18 - 21 3.904560488862 2.415279566099 0.136863074943 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 22 - 25 1.488438490205 1.388558520524 0.467158679348 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 26 - 29 1.139580267517 -1.250347809509 0.391342406016 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 C7 Shell 7 SP 6 bf 30 - 33 3.229272966306 -2.829905483244 -0.035835482003 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 34 - 37 5.632949165659 -1.791553794369 -0.357688998827 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 C9 Shell 9 SP 6 bf 38 - 41 5.975480813654 0.828979441941 -0.263643223993 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 H10 Shell 10 S 6 bf 42 - 42 4.171050472777 4.456154481383 0.185772120256 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 H11 Shell 11 S 6 bf 43 - 43 2.979442387339 -4.870097600943 -0.105483640034 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 H12 Shell 12 S 6 bf 44 - 44 7.247578203785 -3.026468323349 -0.682323574110 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 45 - 45 7.853220648440 1.631321675140 -0.511972996949 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 C14 Shell 14 SP 6 bf 46 - 49 -0.783748147151 3.058645264001 0.797741296707 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 H15 Shell 15 S 6 bf 50 - 50 -0.421369058815 5.063221591851 0.307862561404 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -1.576675988130 2.962464757096 2.730667192015 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 C17 Shell 17 SP 6 bf 52 - 55 -1.410346943175 -2.335094900223 0.805973737695 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 H18 Shell 18 S 6 bf 56 - 56 -1.884479666936 -2.327187444798 2.853173205652 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.534685551235 -4.343108440769 0.242669787697 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 341.0667655310 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) = -0.788712708701E-01 A.U. after 21 cycles NFock= 20 Conv=0.85D-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 -0.71688 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 -0.36632 -0.35907 -0.32605 Alpha virt. eigenvalues -- -0.00519 -0.00222 0.01035 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11278 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 S 1S 0.57436 -0.15512 -0.07982 0.02131 0.06550 2 1PX -0.07171 0.12565 0.19021 0.13912 0.07445 3 1PY 0.05974 0.00895 0.12899 -0.10041 0.12318 4 1PZ 0.23091 -0.07334 -0.07935 0.00421 -0.04558 5 1D 0 -0.01034 -0.00219 -0.01193 -0.00178 -0.01380 6 1D+1 -0.04492 0.02887 0.03580 0.02806 0.00938 7 1D-1 -0.00797 0.00336 0.00621 -0.00723 -0.00092 8 1D+2 0.02840 -0.01397 -0.02907 -0.00170 -0.02537 9 1D-2 0.00980 -0.00138 0.01288 -0.01702 0.01398 10 2 O 1S 0.47278 -0.25355 -0.32825 -0.18033 -0.13635 11 1PX 0.23054 -0.09114 -0.09274 -0.02289 -0.01861 12 1PY 0.01611 -0.00233 0.01627 -0.02173 0.02066 13 1PZ -0.14813 0.07374 0.08303 0.04212 0.01468 14 3 O 1S 0.31774 0.08618 0.59061 -0.22820 0.42037 15 1PX 0.00153 0.07642 0.13972 -0.01519 -0.07408 16 1PY -0.12364 0.02166 -0.01135 -0.02587 -0.08723 17 1PZ 0.08767 0.03633 0.14008 -0.03895 -0.01483 18 4 C 1S 0.04815 0.32924 -0.11854 -0.29846 -0.26227 19 1PX -0.02323 -0.03696 -0.06250 -0.06751 0.14749 20 1PY -0.01915 -0.11789 0.06661 0.03248 -0.03025 21 1PZ 0.00124 -0.00076 0.00872 0.01387 -0.02763 22 5 C 1S 0.13836 0.38674 0.06259 -0.00690 -0.39686 23 1PX -0.04568 0.06100 -0.15192 -0.11128 0.00367 24 1PY -0.02792 -0.06367 0.06642 -0.16756 -0.10360 25 1PZ -0.00255 -0.01724 0.00571 0.01741 -0.01844 26 6 C 1S 0.16180 0.36636 -0.05406 0.40521 -0.03683 27 1PX -0.04839 0.09411 -0.09510 -0.10377 0.07479 28 1PY 0.02251 0.06067 0.05189 -0.10687 -0.16874 29 1PZ 0.00185 -0.01200 0.01066 0.01592 -0.02847 30 7 C 1S 0.06073 0.31983 -0.18967 0.18541 0.29811 31 1PX -0.02554 0.00047 -0.04192 -0.16790 0.10226 32 1PY 0.02486 0.12437 -0.05125 -0.00263 0.00485 33 1PZ 0.00450 0.00711 0.00218 0.02796 -0.01730 34 8 C 1S 0.03083 0.30217 -0.22922 -0.15383 0.35748 35 1PX -0.01766 -0.09683 0.04774 -0.06046 -0.04627 36 1PY 0.00772 0.06940 -0.04221 -0.11346 -0.02788 37 1PZ 0.00307 0.01923 -0.01023 0.00359 0.00554 38 9 C 1S 0.02881 0.30162 -0.21277 -0.33313 0.10967 39 1PX -0.01752 -0.11330 0.04744 0.04895 0.05334 40 1PY -0.00498 -0.04305 0.04328 -0.01814 -0.15362 41 1PZ 0.00216 0.01492 -0.00568 -0.00781 -0.01728 42 10 H 1S 0.01416 0.09823 -0.02469 -0.12507 -0.12708 43 11 H 1S 0.02073 0.09267 -0.06097 0.09866 0.12771 44 12 H 1S 0.00656 0.08521 -0.07514 -0.05973 0.15280 45 13 H 1S 0.00589 0.08463 -0.06890 -0.13344 0.04510 46 14 C 1S 0.15807 0.18676 0.35684 -0.09998 -0.26153 47 1PX -0.04323 0.04694 -0.10974 0.03402 -0.18840 48 1PY -0.07043 -0.05136 -0.06274 -0.03294 0.00347 49 1PZ -0.03865 -0.02783 -0.10838 0.04599 -0.06763 50 15 H 1S 0.04244 0.07005 0.12982 -0.06351 -0.12511 51 16 H 1S 0.06925 0.06544 0.13100 -0.02712 -0.11041 52 17 C 1S 0.23487 0.08871 -0.00197 0.43909 -0.02210 53 1PX -0.04807 0.10045 0.01276 0.11234 -0.00022 54 1PY 0.07128 0.02478 0.03134 0.01361 -0.02598 55 1PZ -0.03120 -0.00378 -0.00085 -0.01423 -0.01594 56 18 H 1S 0.09896 0.02961 -0.00319 0.17469 -0.01939 57 19 H 1S 0.08055 0.03124 -0.01728 0.19317 0.00580 6 7 8 9 10 O O O O O Eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71688 1 1 S 1S -0.20815 0.00454 0.34666 0.20733 0.26399 2 1PX -0.19769 0.07303 0.12414 0.06902 0.00261 3 1PY -0.02249 -0.17527 0.07642 -0.03443 0.07857 4 1PZ 0.02460 0.07026 -0.03674 -0.00273 -0.03212 5 1D 0 0.01542 0.01134 -0.01279 -0.00285 -0.00539 6 1D+1 -0.03381 0.02109 0.01736 0.01344 -0.00242 7 1D-1 0.01240 -0.00376 -0.00400 -0.00722 0.01463 8 1D+2 0.02762 0.01450 -0.02148 -0.01443 -0.00335 9 1D-2 0.00175 -0.02551 0.01194 -0.00637 0.00879 10 2 O 1S 0.31525 -0.07374 -0.32434 -0.21796 -0.23228 11 1PX -0.00607 0.01693 0.07908 0.06251 0.10079 12 1PY 0.00098 -0.04314 0.02466 -0.01174 0.04706 13 1PZ -0.02634 0.02773 -0.04608 -0.02818 -0.09751 14 3 O 1S -0.08373 -0.24309 -0.18645 -0.04580 -0.21342 15 1PX 0.12540 0.14192 -0.11612 -0.04448 -0.06444 16 1PY 0.17185 0.11876 -0.27789 -0.04801 -0.13052 17 1PZ 0.09449 0.11668 -0.06993 -0.01424 0.10096 18 4 C 1S -0.28278 -0.14751 -0.15912 0.29612 -0.08838 19 1PX -0.13762 0.12726 -0.20073 -0.07587 0.25644 20 1PY 0.02518 0.02429 -0.04843 0.17451 -0.01267 21 1PZ 0.02251 -0.01733 0.03225 0.02048 -0.03239 22 5 C 1S 0.06083 -0.17408 0.25675 -0.08905 -0.17724 23 1PX -0.13281 -0.18335 -0.07189 0.15284 -0.13969 24 1PY 0.02580 0.13279 -0.01075 0.31351 -0.07144 25 1PZ 0.02316 0.04217 0.02150 -0.00814 0.04296 26 6 C 1S 0.03628 -0.19469 -0.09651 -0.27787 0.12585 27 1PX 0.16233 -0.19861 -0.00244 0.06806 0.12728 28 1PY -0.00940 -0.07080 0.26417 -0.21017 -0.11527 29 1PZ -0.02005 0.03665 -0.00779 -0.03372 -0.05081 30 7 C 1S 0.32158 -0.12992 -0.10621 0.29633 0.15558 31 1PX 0.07392 0.14234 0.21251 0.10415 -0.21885 32 1PY -0.00094 -0.05813 0.04912 -0.17986 0.00892 33 1PZ -0.01013 -0.02393 -0.03726 -0.02996 0.02801 34 8 C 1S 0.17380 0.28159 0.23897 -0.00887 -0.21957 35 1PX -0.10729 0.14775 0.04874 -0.15951 -0.08252 36 1PY -0.16598 0.07251 -0.05631 -0.24044 0.11954 37 1PZ 0.00814 -0.01866 -0.01235 0.01052 0.01784 38 9 C 1S -0.28152 0.25238 -0.13756 -0.21487 0.20194 39 1PX 0.03517 0.12514 0.02712 -0.12414 0.07232 40 1PY -0.14748 -0.12664 -0.21033 0.13568 0.16088 41 1PZ -0.01316 -0.02608 -0.01487 0.02624 -0.00025 42 10 H 1S -0.12242 -0.04090 -0.11561 0.23103 -0.02775 43 11 H 1S 0.14054 -0.03236 -0.09215 0.23355 0.07975 44 12 H 1S 0.08577 0.16988 0.14991 0.00682 -0.18706 45 13 H 1S -0.13981 0.15258 -0.09411 -0.13354 0.17223 46 14 C 1S 0.31614 0.32925 -0.01612 0.07256 0.21352 47 1PX 0.00070 -0.02272 0.18231 0.05141 -0.05787 48 1PY 0.03982 0.06795 -0.11718 0.11138 0.06486 49 1PZ 0.00539 0.05846 0.09853 0.03177 0.19053 50 15 H 1S 0.15460 0.16839 -0.06451 0.10069 0.10416 51 16 H 1S 0.13828 0.17869 0.00809 0.03657 0.21473 52 17 C 1S -0.28640 0.31238 -0.14564 0.07591 -0.24473 53 1PX 0.05555 -0.08791 -0.14101 -0.16006 0.04928 54 1PY -0.01419 -0.04060 0.14325 -0.10425 0.12485 55 1PZ 0.02117 0.02605 -0.06543 -0.03027 -0.12448 56 18 H 1S -0.11968 0.16412 -0.08370 0.03768 -0.18890 57 19 H 1S -0.12283 0.16056 -0.13168 0.10641 -0.16636 11 12 13 14 15 O O O O O Eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 1 1 S 1S -0.12124 0.11029 -0.11818 0.06879 0.00581 2 1PX -0.00268 0.05912 0.10617 -0.07574 -0.25217 3 1PY 0.25135 -0.26501 0.01285 -0.02644 -0.04557 4 1PZ -0.08080 0.01997 0.15001 0.01184 0.07940 5 1D 0 -0.02098 0.01047 0.01165 0.00638 0.02867 6 1D+1 -0.00669 -0.00283 0.02419 -0.00890 -0.03420 7 1D-1 0.00722 -0.00947 0.01142 0.01368 0.00070 8 1D+2 -0.02208 0.04962 -0.00461 0.02854 0.02118 9 1D-2 0.02577 -0.00802 0.00502 -0.01933 -0.00548 10 2 O 1S 0.18006 -0.05429 0.06898 -0.11646 -0.27324 11 1PX -0.13692 0.07109 -0.00746 0.09304 0.26041 12 1PY 0.11128 -0.13844 0.00762 0.01881 -0.02211 13 1PZ 0.05830 -0.04911 0.15398 -0.11972 -0.23407 14 3 O 1S 0.02302 -0.05571 -0.10689 -0.01670 0.07687 15 1PX -0.16803 0.41238 0.08598 -0.06390 -0.10215 16 1PY -0.25008 0.12038 -0.08074 0.18577 0.26318 17 1PZ -0.14114 0.01841 0.27510 0.09338 0.05609 18 4 C 1S 0.03858 -0.00531 0.09331 0.15712 -0.03795 19 1PX 0.02197 0.05172 0.26974 0.03157 -0.09106 20 1PY 0.25995 0.11299 0.00571 0.28852 -0.05113 21 1PZ 0.02917 -0.08366 -0.01467 0.00832 0.08679 22 5 C 1S 0.06810 0.06450 -0.06235 -0.17871 0.13573 23 1PX -0.18135 -0.15378 -0.10701 0.11732 0.11782 24 1PY 0.12232 -0.03142 -0.21153 -0.14942 -0.12632 25 1PZ 0.08367 -0.16316 0.06378 -0.02185 0.10424 26 6 C 1S 0.06682 0.02995 -0.05290 0.24021 -0.00068 27 1PX -0.20283 -0.05700 -0.09553 -0.11240 0.14559 28 1PY -0.07408 0.08348 0.21912 -0.03943 0.14485 29 1PZ 0.06865 -0.14521 0.09188 0.00676 0.18158 30 7 C 1S 0.03357 0.06298 0.04002 -0.15562 0.03949 31 1PX -0.04289 -0.01430 0.28513 -0.01587 -0.05064 32 1PY -0.25687 -0.15133 -0.05915 0.20953 -0.18665 33 1PZ 0.00862 -0.07691 -0.01944 0.01006 0.10816 34 8 C 1S 0.04050 -0.03241 0.00468 0.16903 -0.07554 35 1PX 0.23237 0.07042 -0.19027 0.19241 0.17184 36 1PY -0.16725 -0.12526 -0.21915 -0.15780 -0.13104 37 1PZ -0.03851 -0.05537 0.03265 -0.04177 0.03285 38 9 C 1S 0.03843 0.03726 -0.04110 -0.18074 0.02874 39 1PX 0.26517 0.15830 -0.17704 -0.04855 0.25158 40 1PY 0.10418 0.14064 0.23740 -0.03070 0.11478 41 1PZ -0.02723 -0.05747 0.05483 0.00390 0.02310 42 10 H 1S 0.18614 0.07277 0.06733 0.28575 -0.06265 43 11 H 1S 0.18176 0.13186 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1PX 0.01070 0.03904 -0.06804 -0.04333 0.00019 48 1PY 0.24874 -0.26360 -0.00162 0.09460 0.02087 49 1PZ -0.02891 -0.16462 0.00347 -0.03533 0.07443 50 15 H 1S -0.30205 0.46633 0.05160 -0.13901 -0.05633 51 16 H 1S -0.03911 0.39459 0.02576 -0.04549 -0.11234 52 17 C 1S -0.04120 -0.17132 0.01749 0.15664 -0.36096 53 1PX 0.05045 0.02342 -0.05070 0.01511 -0.04852 54 1PY 0.12807 0.05929 -0.03103 -0.05550 0.19583 55 1PZ -0.02463 -0.11211 0.02681 -0.03183 -0.26964 56 18 H 1S 0.06085 0.20827 -0.04548 -0.07277 0.44249 57 19 H 1S 0.12420 0.13130 -0.04846 -0.15355 0.30675 51 52 53 54 55 V V V V V Eigenvalues -- 0.21368 0.21501 0.21779 0.22141 0.23000 1 1 S 1S 0.02117 -0.00386 -0.00120 0.00245 -0.01774 2 1PX -0.00678 0.00303 -0.00175 -0.00261 0.00638 3 1PY 0.04200 -0.00778 -0.00065 -0.00220 0.03152 4 1PZ -0.01020 0.00018 -0.00421 -0.00763 -0.02053 5 1D 0 0.20940 -0.06177 0.04217 0.07524 -0.14222 6 1D+1 -0.07956 0.02612 0.01347 0.02319 0.28354 7 1D-1 -0.26515 0.04990 -0.02963 -0.11777 0.74834 8 1D+2 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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 1PZ 1.01858 42 10 H 1S 0.00000 0.85088 43 11 H 1S 0.00000 0.00000 0.84607 44 12 H 1S 0.00000 0.00000 0.00000 0.85399 45 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.84898 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 14 C 1S 1.09755 47 1PX 0.00000 0.88349 48 1PY 0.00000 0.00000 1.05143 49 1PZ 0.00000 0.00000 0.00000 0.98555 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.84572 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 16 H 1S 0.86360 52 17 C 1S 0.00000 1.13508 53 1PX 0.00000 0.00000 1.09464 54 1PY 0.00000 0.00000 0.00000 1.17681 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.20487 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 0.81069 Gross orbital populations: 1 1 1 S 1S 1.84000 2 1PX 0.75956 3 1PY 0.76049 4 1PZ 1.06315 5 1D 0 0.08267 6 1D+1 0.06927 7 1D-1 0.02896 8 1D+2 0.06668 9 1D-2 0.10861 10 2 O 1S 1.88471 11 1PX 1.46030 12 1PY 1.69504 13 1PZ 1.65956 14 3 O 1S 1.86895 15 1PX 1.59221 16 1PY 1.50319 17 1PZ 1.59780 18 4 C 1S 1.10614 19 1PX 0.97010 20 1PY 1.06331 21 1PZ 0.98388 22 5 C 1S 1.10299 23 1PX 0.97856 24 1PY 0.98152 25 1PZ 1.03927 26 6 C 1S 1.08015 27 1PX 0.91934 28 1PY 0.94678 29 1PZ 0.96074 30 7 C 1S 1.10869 31 1PX 0.98508 32 1PY 1.07188 33 1PZ 1.04103 34 8 C 1S 1.10538 35 1PX 1.02330 36 1PY 1.00375 37 1PZ 0.97841 38 9 C 1S 1.10544 39 1PX 1.05210 40 1PY 0.99097 41 1PZ 1.01858 42 10 H 1S 0.85088 43 11 H 1S 0.84607 44 12 H 1S 0.85399 45 13 H 1S 0.84898 46 14 C 1S 1.09755 47 1PX 0.88349 48 1PY 1.05143 49 1PZ 0.98555 50 15 H 1S 0.84572 51 16 H 1S 0.86360 52 17 C 1S 1.13508 53 1PX 1.09464 54 1PY 1.17681 55 1PZ 1.20487 56 18 H 1S 0.79209 57 19 H 1S 0.81069 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.779398 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.699613 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.562149 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.123435 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.102345 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.907016 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 4.206676 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.110839 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.167082 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850884 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.846067 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853986 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.848978 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.018026 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845719 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.863602 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.611402 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.792093 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.810688 Mulliken charges: 1 1 S 1.220602 2 O -0.699613 3 O -0.562149 4 C -0.123435 5 C -0.102345 6 C 0.092984 7 C -0.206676 8 C -0.110839 9 C -0.167082 10 H 0.149116 11 H 0.153933 12 H 0.146014 13 H 0.151022 14 C -0.018026 15 H 0.154281 16 H 0.136398 17 C -0.611402 18 H 0.207907 19 H 0.189312 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.220602 2 O -0.699613 3 O -0.562149 4 C 0.025680 5 C -0.102345 6 C 0.092984 7 C -0.052744 8 C 0.035175 9 C -0.016061 14 C 0.272653 17 C -0.214183 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0871 Y= -0.8264 Z= -0.6327 Tot= 4.2175 N-N= 3.410667655310D+02 E-N=-6.103377484341D+02 KE=-3.436847976506D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.159761 -0.937890 2 O -1.112293 -1.079595 3 O -1.071541 -0.938547 4 O -1.004083 -0.990070 5 O -0.982657 -0.936465 6 O -0.916753 -0.876758 7 O -0.870834 -0.846040 8 O -0.806704 -0.727210 9 O -0.787762 -0.760764 10 O -0.716875 -0.689344 11 O -0.653528 -0.585869 12 O -0.621494 -0.559815 13 O -0.610648 -0.550944 14 O -0.586608 -0.584599 15 O -0.563173 -0.500544 16 O -0.544525 -0.497310 17 O -0.535538 -0.492255 18 O -0.527466 -0.491690 19 O -0.518536 -0.446860 20 O -0.494398 -0.437371 21 O -0.476436 -0.434498 22 O -0.468014 -0.421067 23 O -0.456271 -0.360013 24 O -0.448989 -0.416119 25 O -0.406938 -0.292102 26 O -0.399257 -0.282678 27 O -0.366315 -0.388642 28 O -0.359073 -0.383914 29 O -0.326052 -0.275271 30 V -0.005194 -0.252430 31 V -0.002215 -0.275476 32 V 0.010353 -0.147059 33 V 0.030734 -0.158007 34 V 0.044785 -0.116269 35 V 0.083326 -0.234825 36 V 0.112775 -0.148425 37 V 0.123378 -0.197966 38 V 0.133293 -0.196823 39 V 0.156985 -0.230158 40 V 0.164073 -0.217075 41 V 0.168722 -0.170913 42 V 0.173510 -0.205782 43 V 0.175710 -0.223077 44 V 0.183136 -0.228183 45 V 0.190264 -0.240749 46 V 0.195213 -0.245289 47 V 0.199051 -0.258036 48 V 0.204284 -0.250297 49 V 0.207757 -0.123941 50 V 0.209971 -0.213516 51 V 0.213682 -0.148752 52 V 0.215013 -0.226643 53 V 0.217785 -0.228647 54 V 0.221410 -0.192293 55 V 0.230005 -0.123154 56 V 0.234150 -0.106424 57 V 0.266205 -0.030337 Total kinetic energy from orbitals=-3.436847976506D+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 16 -0.000260920 0.000007179 0.000170957 2 8 0.000231751 0.000128854 0.000185578 3 8 -0.000003511 -0.000076222 -0.000146922 4 6 -0.000018605 -0.000010942 0.000078248 5 6 0.000012600 -0.000009012 -0.000041979 6 6 -0.000000047 -0.000016515 -0.000086465 7 6 0.000050133 0.000018096 -0.000052402 8 6 0.000012478 0.000022143 0.000066632 9 6 0.000014437 0.000017969 0.000131948 10 1 -0.000005399 -0.000005648 0.000010970 11 1 0.000007378 0.000006588 -0.000008982 12 1 -0.000001220 0.000003834 0.000009317 13 1 -0.000014382 -0.000003634 0.000021528 14 6 -0.000015151 -0.000020808 -0.000098430 15 1 -0.000001428 -0.000003777 -0.000010317 16 1 -0.000002909 0.000001162 -0.000011664 17 6 -0.000020316 -0.000081075 -0.000143310 18 1 0.000010974 -0.000020167 -0.000056698 19 1 0.000004138 0.000041974 -0.000018010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260920 RMS 0.000074881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320573 RMS 0.000099131 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 0.36472 0.39020 0.40295 Eigenvalues --- 0.41554 0.44307 0.45352 0.45854 0.46128 Eigenvalues --- 0.89988 RFO step: Lambda=-4.13412165D-05 EMin= 7.99379259D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01064961 RMS(Int)= 0.00007038 Iteration 2 RMS(Cart)= 0.00008582 RMS(Int)= 0.00001067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76638 -0.00006 0.00000 -0.00007 -0.00007 2.76632 R2 3.17775 -0.00007 0.00000 -0.00047 -0.00047 3.17728 R3 3.48226 -0.00007 0.00000 -0.00008 -0.00009 3.48218 R4 2.70734 0.00000 0.00000 -0.00022 -0.00022 2.70712 R5 2.64592 -0.00006 0.00000 -0.00009 -0.00009 2.64583 R6 2.63922 -0.00004 0.00000 -0.00019 -0.00019 2.63903 R7 2.05878 -0.00001 0.00000 -0.00002 -0.00002 2.05876 R8 2.66295 -0.00002 0.00000 0.00029 0.00029 2.66323 R9 2.83924 0.00001 0.00000 -0.00019 -0.00019 2.83906 R10 2.65411 0.00003 0.00000 0.00017 0.00017 2.65428 R11 2.80191 0.00003 0.00000 0.00050 0.00050 2.80241 R12 2.63807 0.00001 0.00000 -0.00002 -0.00002 2.63805 R13 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R14 2.64450 -0.00001 0.00000 -0.00017 -0.00016 2.64433 R15 2.05850 0.00000 0.00000 -0.00001 -0.00001 2.05849 R16 2.05702 -0.00002 0.00000 -0.00005 -0.00005 2.05697 R17 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 R18 2.09146 -0.00001 0.00000 -0.00003 -0.00003 2.09143 R19 2.10140 -0.00006 0.00000 -0.00018 -0.00018 2.10122 R20 2.08923 -0.00004 0.00000 -0.00011 -0.00011 2.08912 A1 1.91551 -0.00007 0.00000 -0.00208 -0.00207 1.91344 A2 1.80586 -0.00020 0.00000 -0.00148 -0.00147 1.80439 A3 1.77244 0.00009 0.00000 0.00074 0.00068 1.77313 A4 2.09279 -0.00024 0.00000 -0.00130 -0.00134 2.09145 A5 2.09698 0.00001 0.00000 0.00027 0.00026 2.09724 A6 2.09428 -0.00001 0.00000 -0.00017 -0.00017 2.09411 A7 2.09192 0.00000 0.00000 -0.00009 -0.00009 2.09184 A8 2.09510 0.00003 0.00000 0.00008 0.00009 2.09519 A9 2.11421 -0.00007 0.00000 -0.00132 -0.00130 2.11290 A10 2.07302 0.00003 0.00000 0.00132 0.00130 2.07432 A11 2.08426 -0.00003 0.00000 -0.00055 -0.00055 2.08371 A12 2.09285 -0.00018 0.00000 0.00122 0.00119 2.09404 A13 2.10592 0.00020 0.00000 -0.00078 -0.00077 2.10515 A14 2.09760 -0.00002 0.00000 0.00035 0.00035 2.09795 A15 2.09462 0.00002 0.00000 -0.00014 -0.00014 2.09448 A16 2.09095 0.00000 0.00000 -0.00024 -0.00024 2.09071 A17 2.09869 0.00001 0.00000 -0.00001 -0.00001 2.09868 A18 2.09185 0.00000 0.00000 0.00002 0.00002 2.09186 A19 2.09265 -0.00001 0.00000 0.00000 0.00000 2.09264 A20 2.09366 0.00000 0.00000 -0.00019 -0.00019 2.09347 A21 2.09458 0.00000 0.00000 0.00007 0.00007 2.09466 A22 2.09493 0.00001 0.00000 0.00011 0.00011 2.09504 A23 1.90005 0.00028 0.00000 0.00156 0.00154 1.90159 A24 1.79412 -0.00001 0.00000 0.00042 0.00043 1.79455 A25 1.91501 -0.00017 0.00000 -0.00113 -0.00112 1.91389 A26 1.97920 -0.00004 0.00000 -0.00041 -0.00040 1.97880 A27 1.96488 -0.00007 0.00000 -0.00022 -0.00022 1.96467 A28 1.90251 0.00002 0.00000 -0.00021 -0.00021 1.90230 A29 1.96010 0.00022 0.00000 0.00346 0.00342 1.96353 A30 1.90115 -0.00014 0.00000 -0.00203 -0.00203 1.89912 A31 1.87644 -0.00001 0.00000 0.00037 0.00039 1.87683 A32 1.92628 -0.00018 0.00000 -0.00176 -0.00175 1.92453 A33 1.96748 0.00006 0.00000 0.00021 0.00021 1.96769 A34 1.82643 0.00003 0.00000 -0.00058 -0.00059 1.82584 D1 1.53881 -0.00032 0.00000 -0.01867 -0.01868 1.52014 D2 -0.36403 -0.00012 0.00000 -0.01664 -0.01664 -0.38067 D3 -2.51313 0.00031 0.00000 0.01953 0.01954 -2.49360 D4 -0.37383 0.00013 0.00000 0.01817 0.01817 -0.35566 D5 1.59597 0.00009 0.00000 0.01670 0.01670 1.61267 D6 -0.52685 0.00021 0.00000 0.01706 0.01706 -0.50980 D7 1.61245 0.00003 0.00000 0.01570 0.01569 1.62814 D8 -2.70093 -0.00001 0.00000 0.01422 0.01422 -2.68671 D9 1.06432 -0.00002 0.00000 0.00587 0.00585 1.07017 D10 -3.11523 0.00005 0.00000 0.00634 0.00633 -3.10890 D11 -1.09308 0.00000 0.00000 0.00584 0.00583 -1.08725 D12 -0.00212 -0.00002 0.00000 -0.00045 -0.00045 -0.00256 D13 -3.09874 -0.00006 0.00000 -0.00256 -0.00255 -3.10129 D14 3.13592 0.00003 0.00000 0.00171 0.00170 3.13763 D15 0.03930 -0.00001 0.00000 -0.00040 -0.00040 0.03890 D16 0.00993 0.00007 0.00000 0.00297 0.00297 0.01291 D17 -3.13707 0.00004 0.00000 0.00176 0.00176 -3.13531 D18 -3.12811 0.00002 0.00000 0.00082 0.00083 -3.12729 D19 0.00807 -0.00001 0.00000 -0.00039 -0.00039 0.00768 D20 -0.00817 -0.00006 0.00000 -0.00314 -0.00314 -0.01131 D21 3.11474 -0.00016 0.00000 -0.00974 -0.00975 3.10499 D22 3.08951 -0.00002 0.00000 -0.00115 -0.00115 3.08836 D23 -0.07077 -0.00012 0.00000 -0.00775 -0.00775 -0.07852 D24 2.22165 0.00016 0.00000 0.01148 0.01149 2.23314 D25 0.23620 0.00003 0.00000 0.01022 0.01022 0.24642 D26 -1.93413 0.00009 0.00000 0.01101 0.01101 -1.92313 D27 -0.87553 0.00012 0.00000 0.00943 0.00944 -0.86609 D28 -2.86098 -0.00001 0.00000 0.00817 0.00817 -2.85281 D29 1.25187 0.00005 0.00000 0.00896 0.00895 1.26083 D30 0.01071 0.00009 0.00000 0.00423 0.00423 0.01494 D31 -3.13732 0.00000 0.00000 -0.00046 -0.00046 -3.13777 D32 -3.11206 0.00019 0.00000 0.01086 0.01086 -3.10120 D33 0.02311 0.00010 0.00000 0.00617 0.00616 0.02927 D34 0.77188 -0.00014 0.00000 -0.00644 -0.00646 0.76542 D35 -1.35316 0.00001 0.00000 -0.00497 -0.00497 -1.35813 D36 2.89477 0.00006 0.00000 -0.00322 -0.00323 2.89154 D37 -2.38863 -0.00024 0.00000 -0.01313 -0.01314 -2.40177 D38 1.76952 -0.00009 0.00000 -0.01166 -0.01165 1.75786 D39 -0.26574 -0.00004 0.00000 -0.00991 -0.00991 -0.27565 D40 -0.00297 -0.00004 0.00000 -0.00174 -0.00174 -0.00471 D41 3.13812 -0.00006 0.00000 -0.00286 -0.00286 3.13526 D42 -3.13815 0.00005 0.00000 0.00294 0.00294 -3.13521 D43 0.00294 0.00003 0.00000 0.00182 0.00182 0.00476 D44 -0.00741 -0.00004 0.00000 -0.00188 -0.00188 -0.00929 D45 3.13960 -0.00001 0.00000 -0.00067 -0.00067 3.13893 D46 3.13469 -0.00002 0.00000 -0.00076 -0.00076 3.13393 D47 -0.00149 0.00001 0.00000 0.00045 0.00045 -0.00104 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.064002 0.001800 NO RMS Displacement 0.010646 0.001200 NO Predicted change in Energy=-2.082813D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.025592 -0.269377 -0.439727 2 8 0 -3.148733 -0.229228 0.498282 3 8 0 -1.328450 1.256511 -0.551894 4 6 0 2.159613 1.207056 0.031233 5 6 0 0.864149 0.712673 0.225336 6 6 0 0.633073 -0.677560 0.232012 7 6 0 1.709896 -1.556241 0.028968 8 6 0 2.999194 -1.055264 -0.159560 9 6 0 3.226817 0.325406 -0.153200 10 1 0 2.336520 2.282012 0.022561 11 1 0 1.542258 -2.631552 0.028601 12 1 0 3.831106 -1.742055 -0.310638 13 1 0 4.233889 0.712261 -0.298054 14 6 0 -0.306220 1.642788 0.374403 15 1 0 -0.080997 2.685280 0.071582 16 1 0 -0.717207 1.646988 1.401990 17 6 0 -0.731470 -1.200749 0.484012 18 1 0 -0.965732 -1.158386 1.570147 19 1 0 -0.835646 -2.268630 0.217663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.463871 0.000000 3 O 1.681345 2.573659 0.000000 4 C 4.462914 5.519020 3.536816 0.000000 5 C 3.123673 4.130968 2.389004 1.400113 0.000000 6 C 2.772426 3.817585 2.864037 2.433601 1.409322 7 C 3.978638 5.058408 4.180971 2.799654 2.429366 8 C 5.093583 6.237956 4.922066 2.420618 2.798600 9 C 5.293738 6.432704 4.666516 1.396512 2.423936 10 H 5.074575 6.051499 3.848851 1.089450 2.161439 11 H 4.304504 5.291234 4.867748 3.887936 3.417949 12 H 6.040394 7.187569 5.972489 3.407055 3.887904 13 H 6.337569 7.484895 5.594663 2.157747 3.410144 14 C 2.697299 3.405829 1.432547 2.527441 1.502364 15 H 3.573917 4.252932 1.996558 2.684606 2.192743 16 H 2.962474 3.201436 2.084168 3.216926 2.181318 17 C 1.842689 2.605229 2.732694 3.789577 2.504815 18 H 2.439926 2.603407 3.235175 4.210861 2.942421 19 H 2.417674 3.096494 3.641661 4.592029 3.431840 6 7 8 9 10 6 C 0.000000 7 C 1.404584 0.000000 8 C 2.427863 1.395998 0.000000 9 C 2.807461 2.423804 1.399321 0.000000 10 H 3.421209 3.889072 3.407303 2.156810 0.000000 11 H 2.164736 1.088300 2.154705 3.407989 4.977349 12 H 3.413948 2.156245 1.089305 2.159710 4.305569 13 H 3.895953 3.409338 2.160508 1.088501 2.483328 14 C 2.507301 3.797082 4.300042 3.807389 2.741619 15 H 3.441559 4.604304 4.851049 4.069541 2.451411 16 H 2.931830 4.246963 4.853065 4.440779 3.410474 17 C 1.482973 2.508726 3.788562 4.289898 4.664239 18 H 2.139620 3.113279 4.327026 4.769594 5.013604 19 H 2.165374 2.650073 4.039870 4.834270 5.550590 11 12 13 14 15 11 H 0.000000 12 H 2.478934 0.000000 13 H 4.304959 2.487179 0.000000 14 C 4.669736 5.389241 4.683019 0.000000 15 H 5.559273 5.920468 4.758957 1.108700 0.000000 16 H 5.029641 5.925021 5.317633 1.106735 1.803552 17 C 2.724782 4.662787 5.378292 2.877248 3.961621 18 H 3.291898 5.185333 5.833142 3.116302 4.219268 19 H 2.412858 4.725988 5.903546 3.950196 5.013189 16 17 18 19 16 H 0.000000 17 C 2.992072 0.000000 18 H 2.821377 1.111918 0.000000 19 H 4.092521 1.105515 1.754644 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 16 0 -2.061275 -0.321579 -0.489299 2 8 0 -3.193880 -0.353443 0.437583 3 8 0 -1.416214 1.230277 -0.539890 4 6 0 2.065855 1.279199 0.078067 5 6 0 0.786470 0.734204 0.240771 6 6 0 0.603481 -0.662460 0.195695 7 6 0 1.711858 -1.495998 -0.026951 8 6 0 2.984801 -0.944827 -0.183915 9 6 0 3.164546 0.441701 -0.126188 10 1 0 2.205613 2.359194 0.109394 11 1 0 1.581460 -2.575707 -0.067226 12 1 0 3.841311 -1.596939 -0.350423 13 1 0 4.158975 0.867682 -0.246547 14 6 0 -0.416663 1.617848 0.410309 15 1 0 -0.224739 2.677601 0.147049 16 1 0 -0.837168 1.571209 1.432983 17 6 0 -0.744486 -1.240660 0.414503 18 1 0 -0.990246 -1.245241 1.498912 19 1 0 -0.809226 -2.301256 0.109364 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4215257 0.6898791 0.5680296 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 341.0682755992 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_productopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000157 -0.000225 -0.000290 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) = -0.789048449565E-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 16 0.000026339 0.000045762 0.000128142 2 8 -0.000063670 0.000056873 0.000245661 3 8 0.000102307 -0.000149201 -0.000303312 4 6 0.000005656 0.000055005 0.000168602 5 6 -0.000137044 -0.000201979 -0.000144169 6 6 -0.000008706 0.000091598 0.000120276 7 6 0.000007348 0.000000008 0.000252888 8 6 0.000009316 -0.000026034 0.000019151 9 6 0.000042489 0.000008087 -0.000076626 10 1 -0.000000407 0.000011723 -0.000030082 11 1 -0.000017847 -0.000002135 -0.000119720 12 1 -0.000008236 -0.000003662 -0.000023936 13 1 0.000002829 -0.000001388 0.000040765 14 6 -0.000082126 0.000020455 0.000044071 15 1 -0.000016917 -0.000000275 -0.000048051 16 1 0.000031158 0.000026087 0.000098850 17 6 0.000050664 0.000024454 -0.000378605 18 1 0.000014066 -0.000016102 0.000129660 19 1 0.000042783 0.000060725 -0.000123565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378605 RMS 0.000106371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207823 RMS 0.000068811 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= -3.36D-05 DEPred=-2.08D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 6.30D-02 DXNew= 5.0454D-01 1.8906D-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 0.11829 Eigenvalues --- 0.14871 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.19204 0.22000 0.22203 0.22792 0.23175 Eigenvalues --- 0.23669 0.24661 0.31269 0.32504 0.32738 Eigenvalues --- 0.32954 0.33070 0.33511 0.34878 0.34892 Eigenvalues --- 0.34984 0.35010 0.36487 0.39018 0.40417 Eigenvalues --- 0.41667 0.44339 0.45370 0.45859 0.46142 Eigenvalues --- 0.90468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.36011895D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.67041 -1.67041 Iteration 1 RMS(Cart)= 0.02672253 RMS(Int)= 0.00046131 Iteration 2 RMS(Cart)= 0.00054388 RMS(Int)= 0.00010991 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00010991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76632 0.00021 -0.00011 0.00068 0.00056 2.76688 R2 3.17728 -0.00008 -0.00078 -0.00090 -0.00169 3.17559 R3 3.48218 -0.00013 -0.00015 -0.00084 -0.00105 3.48113 R4 2.70712 0.00006 -0.00036 -0.00003 -0.00034 2.70679 R5 2.64583 0.00004 -0.00015 0.00042 0.00025 2.64608 R6 2.63903 0.00005 -0.00032 0.00029 -0.00001 2.63901 R7 2.05876 0.00001 -0.00003 0.00011 0.00007 2.05884 R8 2.66323 -0.00015 0.00048 -0.00042 0.00004 2.66327 R9 2.83906 0.00003 -0.00031 -0.00014 -0.00042 2.83864 R10 2.65428 -0.00002 0.00028 -0.00010 0.00017 2.65445 R11 2.80241 -0.00016 0.00083 -0.00060 0.00023 2.80264 R12 2.63805 0.00001 -0.00003 -0.00004 -0.00005 2.63801 R13 2.05659 0.00000 -0.00004 0.00006 0.00002 2.05661 R14 2.64433 0.00003 -0.00027 0.00006 -0.00018 2.64416 R15 2.05849 0.00000 -0.00002 0.00001 -0.00002 2.05847 R16 2.05697 0.00000 -0.00008 0.00002 -0.00007 2.05690 R17 2.09514 0.00001 -0.00001 0.00008 0.00007 2.09521 R18 2.09143 0.00008 -0.00005 0.00068 0.00063 2.09205 R19 2.10122 0.00012 -0.00030 0.00117 0.00087 2.10209 R20 2.08912 -0.00003 -0.00019 -0.00017 -0.00036 2.08876 A1 1.91344 0.00002 -0.00346 0.00002 -0.00332 1.91013 A2 1.80439 -0.00007 -0.00246 0.00008 -0.00228 1.80212 A3 1.77313 0.00003 0.00114 0.00115 0.00164 1.77477 A4 2.09145 -0.00015 -0.00224 -0.00160 -0.00425 2.08720 A5 2.09724 -0.00001 0.00043 0.00030 0.00068 2.09792 A6 2.09411 0.00001 -0.00028 -0.00008 -0.00033 2.09378 A7 2.09184 0.00000 -0.00015 -0.00023 -0.00035 2.09148 A8 2.09519 0.00000 0.00014 -0.00019 -0.00002 2.09516 A9 2.11290 -0.00005 -0.00218 -0.00174 -0.00373 2.10918 A10 2.07432 0.00005 0.00216 0.00187 0.00382 2.07814 A11 2.08371 0.00005 -0.00092 -0.00010 -0.00100 2.08272 A12 2.09404 -0.00009 0.00199 0.00259 0.00431 2.09835 A13 2.10515 0.00003 -0.00128 -0.00243 -0.00352 2.10163 A14 2.09795 -0.00001 0.00058 0.00049 0.00101 2.09896 A15 2.09448 0.00001 -0.00023 -0.00020 -0.00041 2.09407 A16 2.09071 0.00000 -0.00041 -0.00019 -0.00058 2.09012 A17 2.09868 -0.00001 -0.00002 -0.00021 -0.00022 2.09846 A18 2.09186 0.00000 0.00003 -0.00001 0.00001 2.09187 A19 2.09264 0.00001 0.00000 0.00022 0.00021 2.09285 A20 2.09347 -0.00002 -0.00032 -0.00027 -0.00058 2.09289 A21 2.09466 0.00001 0.00012 0.00014 0.00025 2.09491 A22 2.09504 0.00001 0.00019 0.00014 0.00032 2.09536 A23 1.90159 0.00008 0.00257 -0.00051 0.00186 1.90345 A24 1.79455 -0.00002 0.00072 -0.00121 -0.00041 1.79413 A25 1.91389 0.00000 -0.00187 0.00208 0.00026 1.91415 A26 1.97880 -0.00001 -0.00067 -0.00084 -0.00140 1.97740 A27 1.96467 -0.00004 -0.00036 0.00043 0.00006 1.96472 A28 1.90230 0.00001 -0.00035 0.00002 -0.00035 1.90195 A29 1.96353 0.00018 0.00571 0.00481 0.01013 1.97365 A30 1.89912 -0.00006 -0.00338 -0.00066 -0.00398 1.89514 A31 1.87683 -0.00004 0.00065 -0.00126 -0.00044 1.87639 A32 1.92453 -0.00015 -0.00292 -0.00169 -0.00450 1.92004 A33 1.96769 -0.00001 0.00036 -0.00225 -0.00181 1.96588 A34 1.82584 0.00006 -0.00098 0.00078 -0.00025 1.82560 D1 1.52014 -0.00020 -0.03120 -0.02104 -0.05230 1.46783 D2 -0.38067 -0.00015 -0.02779 -0.02164 -0.04938 -0.43005 D3 -2.49360 0.00016 0.03264 0.02303 0.05574 -2.43786 D4 -0.35566 0.00004 0.03035 0.02362 0.05394 -0.30172 D5 1.61267 0.00007 0.02789 0.02358 0.05151 1.66418 D6 -0.50980 0.00017 0.02849 0.02347 0.05199 -0.45781 D7 1.62814 0.00006 0.02621 0.02407 0.05019 1.67833 D8 -2.68671 0.00009 0.02375 0.02403 0.04776 -2.63895 D9 1.07017 0.00002 0.00977 0.00868 0.01829 1.08846 D10 -3.10890 0.00002 0.01058 0.00682 0.01732 -3.09158 D11 -1.08725 0.00002 0.00975 0.00712 0.01682 -1.07042 D12 -0.00256 0.00003 -0.00075 0.00467 0.00393 0.00137 D13 -3.10129 0.00001 -0.00426 0.00620 0.00198 -3.09931 D14 3.13763 0.00000 0.00285 -0.00116 0.00169 3.13932 D15 0.03890 -0.00001 -0.00067 0.00038 -0.00026 0.03864 D16 0.01291 -0.00001 0.00497 -0.00309 0.00189 0.01479 D17 -3.13531 0.00000 0.00294 -0.00189 0.00104 -3.13427 D18 -3.12729 0.00002 0.00138 0.00273 0.00413 -3.12316 D19 0.00768 0.00002 -0.00065 0.00393 0.00328 0.01096 D20 -0.01131 -0.00003 -0.00525 -0.00247 -0.00773 -0.01905 D21 3.10499 -0.00003 -0.01628 0.00025 -0.01604 3.08896 D22 3.08836 -0.00002 -0.00192 -0.00405 -0.00600 3.08236 D23 -0.07852 -0.00002 -0.01295 -0.00133 -0.01430 -0.09283 D24 2.23314 0.00006 0.01919 0.00468 0.02390 2.25704 D25 0.24642 0.00005 0.01708 0.00696 0.02404 0.27047 D26 -1.92313 0.00008 0.01838 0.00725 0.02559 -1.89754 D27 -0.86609 0.00004 0.01576 0.00624 0.02206 -0.84403 D28 -2.85281 0.00003 0.01365 0.00852 0.02220 -2.83060 D29 1.26083 0.00007 0.01496 0.00881 0.02375 1.28458 D30 0.01494 0.00001 0.00707 -0.00130 0.00580 0.02074 D31 -3.13777 0.00007 -0.00077 0.00879 0.00804 -3.12974 D32 -3.10120 0.00002 0.01814 -0.00411 0.01400 -3.08720 D33 0.02927 0.00007 0.01030 0.00598 0.01624 0.04551 D34 0.76542 -0.00011 -0.01079 -0.01427 -0.02519 0.74023 D35 -1.35813 -0.00005 -0.00831 -0.01553 -0.02383 -1.38196 D36 2.89154 -0.00003 -0.00540 -0.01400 -0.01949 2.87205 D37 -2.40177 -0.00011 -0.02195 -0.01148 -0.03354 -2.43532 D38 1.75786 -0.00005 -0.01947 -0.01274 -0.03218 1.72568 D39 -0.27565 -0.00003 -0.01656 -0.01122 -0.02784 -0.30350 D40 -0.00471 0.00001 -0.00291 0.00289 -0.00003 -0.00475 D41 3.13526 0.00002 -0.00478 0.00489 0.00010 3.13535 D42 -3.13521 -0.00005 0.00491 -0.00717 -0.00227 -3.13747 D43 0.00476 -0.00003 0.00304 -0.00518 -0.00214 0.00262 D44 -0.00929 -0.00001 -0.00315 -0.00069 -0.00385 -0.01314 D45 3.13893 -0.00002 -0.00112 -0.00189 -0.00300 3.13593 D46 3.13393 -0.00002 -0.00127 -0.00269 -0.00398 3.12995 D47 -0.00104 -0.00003 0.00076 -0.00389 -0.00313 -0.00417 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.158355 0.001800 NO RMS Displacement 0.026697 0.001200 NO Predicted change in Energy=-3.878061D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.048636 -0.266663 -0.407064 2 8 0 -3.125776 -0.194892 0.582079 3 8 0 -1.334328 1.245989 -0.566929 4 6 0 2.157759 1.206576 0.040550 5 6 0 0.859886 0.711103 0.215817 6 6 0 0.629765 -0.679323 0.218308 7 6 0 1.709484 -1.555819 0.020653 8 6 0 3.000678 -1.053876 -0.151417 9 6 0 3.228043 0.326646 -0.133926 10 1 0 2.333875 2.281730 0.036714 11 1 0 1.542062 -2.631117 0.009538 12 1 0 3.834018 -1.739813 -0.298394 13 1 0 4.236755 0.714683 -0.263103 14 6 0 -0.309239 1.644589 0.350673 15 1 0 -0.081938 2.681245 0.029763 16 1 0 -0.718121 1.667660 1.379206 17 6 0 -0.731947 -1.210278 0.470078 18 1 0 -0.951067 -1.194447 1.560545 19 1 0 -0.834805 -2.272062 0.180627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.464168 0.000000 3 O 1.680449 2.570145 0.000000 4 C 4.479347 5.493006 3.544750 0.000000 5 C 3.131055 4.103715 2.390265 1.400246 0.000000 6 C 2.781225 3.804089 2.860260 2.433717 1.409342 7 C 3.996039 5.054410 4.178537 2.798602 2.428752 8 C 5.116701 6.229712 4.924866 2.420126 2.798750 9 C 5.316950 6.415270 4.674175 1.396506 2.424520 10 H 5.088973 6.019873 3.859126 1.089489 2.161387 11 H 4.319411 5.296386 4.861881 3.886893 3.417360 12 H 6.065278 7.183366 5.974858 3.406749 3.888041 13 H 6.363167 7.466493 5.604601 2.157866 3.410663 14 C 2.693057 3.371961 1.432370 2.524700 1.502143 15 H 3.570557 4.223999 1.996117 2.681605 2.191599 16 H 2.950023 3.146635 2.084456 3.205508 2.181418 17 C 1.842134 2.602685 2.733404 3.791580 2.508044 18 H 2.436581 2.585704 3.260178 4.211899 2.952789 19 H 2.416690 3.118389 3.631122 4.590859 3.431106 6 7 8 9 10 6 C 0.000000 7 C 1.404672 0.000000 8 C 2.428624 1.395973 0.000000 9 C 2.808396 2.423549 1.399228 0.000000 10 H 3.421228 3.888047 3.406800 2.156620 0.000000 11 H 2.164571 1.088311 2.154335 3.407562 4.976322 12 H 3.414506 2.156221 1.089297 2.159747 4.305292 13 H 3.896842 3.409222 2.160592 1.088466 2.483240 14 C 2.509944 3.798258 4.299925 3.805808 2.736890 15 H 3.440274 4.600215 4.846284 4.065329 2.448634 16 H 2.944964 4.257904 4.855825 4.433971 3.390287 17 C 1.483092 2.506385 3.787243 4.290510 4.667032 18 H 2.136816 3.095220 4.308929 4.759193 5.019632 19 H 2.164071 2.648018 4.037966 4.833111 5.549619 11 12 13 14 15 11 H 0.000000 12 H 2.478368 0.000000 13 H 4.304658 2.487567 0.000000 14 C 4.671761 5.389067 4.680545 0.000000 15 H 5.555085 5.915078 4.754391 1.108740 0.000000 16 H 5.046177 5.928506 5.306236 1.107067 1.803630 17 C 2.720661 4.660364 5.378757 2.888461 3.969930 18 H 3.268843 5.162375 5.820993 3.152120 4.256720 19 H 2.409915 4.723416 5.902394 3.955413 5.012466 16 17 18 19 16 H 0.000000 17 C 3.018151 0.000000 18 H 2.877291 1.112377 0.000000 19 H 4.119662 1.105327 1.754692 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 16 0 -2.077956 -0.325992 -0.478555 2 8 0 -3.171451 -0.333179 0.495099 3 8 0 -1.418434 1.217061 -0.567601 4 6 0 2.063376 1.282061 0.094235 5 6 0 0.782501 0.732621 0.228999 6 6 0 0.604519 -0.664332 0.173415 7 6 0 1.719045 -1.491989 -0.040875 8 6 0 2.992958 -0.936461 -0.172301 9 6 0 3.168263 0.449708 -0.097185 10 1 0 2.199204 2.362271 0.135277 11 1 0 1.592129 -2.571430 -0.096721 12 1 0 3.853434 -1.584912 -0.332492 13 1 0 4.163549 0.879404 -0.194774 14 6 0 -0.422567 1.616388 0.381329 15 1 0 -0.229493 2.672615 0.104904 16 1 0 -0.847102 1.583590 1.403235 17 6 0 -0.739942 -1.254584 0.382195 18 1 0 -0.975507 -1.290088 1.468764 19 1 0 -0.798760 -2.307116 0.049835 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255130 0.6888845 0.5675374 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 341.0977406631 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_productopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000465 -0.000519 -0.000744 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) = -0.789508109171E-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 16 0.000375370 0.000105026 -0.000036288 2 8 -0.000403065 -0.000061045 0.000283389 3 8 0.000130892 -0.000288557 -0.000331297 4 6 0.000098855 0.000022953 -0.000148452 5 6 -0.000138859 -0.000372699 -0.000139727 6 6 0.000028009 0.000447938 0.000294768 7 6 0.000087642 -0.000115691 0.000035240 8 6 -0.000013275 -0.000057708 -0.000023255 9 6 -0.000033134 0.000050967 -0.000077978 10 1 0.000021754 -0.000002851 0.000042561 11 1 0.000016254 -0.000027317 0.000038974 12 1 -0.000007804 0.000002107 0.000011894 13 1 -0.000004811 -0.000000166 0.000030329 14 6 -0.000092237 0.000206621 0.000319794 15 1 -0.000006915 0.000069553 -0.000020062 16 1 0.000041174 -0.000009711 0.000025646 17 6 -0.000118148 0.000088932 -0.000287587 18 1 0.000018753 -0.000016507 0.000246234 19 1 -0.000000455 -0.000041846 -0.000264184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447938 RMS 0.000164847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000484978 RMS 0.000087453 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= -4.60D-05 DEPred=-3.88D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 5.0454D-01 5.3341D-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 0.06694 0.07137 Eigenvalues --- 0.07730 0.10150 0.11173 0.11522 0.11866 Eigenvalues --- 0.14895 0.15999 0.16000 0.16001 0.16002 Eigenvalues --- 0.19474 0.22000 0.22280 0.22854 0.23116 Eigenvalues --- 0.23765 0.24752 0.31314 0.32578 0.32750 Eigenvalues --- 0.32955 0.33104 0.33557 0.34878 0.34892 Eigenvalues --- 0.34984 0.35011 0.36576 0.38992 0.40428 Eigenvalues --- 0.41664 0.44435 0.45408 0.45868 0.46143 Eigenvalues --- 0.90833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.95875026D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35717 -0.58904 0.23187 Iteration 1 RMS(Cart)= 0.01027256 RMS(Int)= 0.00007505 Iteration 2 RMS(Cart)= 0.00008322 RMS(Int)= 0.00003291 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76688 0.00048 0.00022 0.00055 0.00077 2.76765 R2 3.17559 -0.00005 -0.00050 -0.00042 -0.00092 3.17467 R3 3.48113 -0.00016 -0.00035 -0.00057 -0.00095 3.48018 R4 2.70679 0.00016 -0.00007 0.00023 0.00018 2.70696 R5 2.64608 0.00012 0.00011 0.00025 0.00036 2.64644 R6 2.63901 -0.00002 0.00004 -0.00022 -0.00018 2.63884 R7 2.05884 0.00000 0.00003 -0.00003 0.00000 2.05884 R8 2.66327 -0.00024 -0.00005 -0.00032 -0.00038 2.66289 R9 2.83864 0.00011 -0.00011 0.00026 0.00017 2.83881 R10 2.65445 0.00015 0.00002 0.00055 0.00056 2.65500 R11 2.80264 0.00000 -0.00003 0.00064 0.00060 2.80324 R12 2.63801 -0.00004 -0.00001 -0.00013 -0.00013 2.63787 R13 2.05661 0.00002 0.00001 0.00007 0.00008 2.05669 R14 2.64416 0.00003 -0.00002 -0.00003 -0.00004 2.64412 R15 2.05847 -0.00001 0.00000 -0.00004 -0.00004 2.05843 R16 2.05690 -0.00001 -0.00001 -0.00005 -0.00006 2.05684 R17 2.09521 0.00007 0.00003 0.00026 0.00029 2.09551 R18 2.09205 0.00001 0.00023 -0.00011 0.00012 2.09217 R19 2.10209 0.00024 0.00035 0.00067 0.00102 2.10311 R20 2.08876 0.00011 -0.00010 0.00044 0.00033 2.08910 A1 1.91013 0.00013 -0.00070 0.00118 0.00051 1.91063 A2 1.80212 0.00007 -0.00047 0.00046 0.00002 1.80214 A3 1.77477 -0.00003 0.00043 0.00046 0.00069 1.77546 A4 2.08720 0.00007 -0.00121 -0.00038 -0.00170 2.08550 A5 2.09792 0.00001 0.00018 0.00017 0.00034 2.09826 A6 2.09378 0.00001 -0.00008 0.00003 -0.00005 2.09373 A7 2.09148 -0.00002 -0.00011 -0.00018 -0.00028 2.09120 A8 2.09516 -0.00003 -0.00003 -0.00009 -0.00011 2.09505 A9 2.10918 0.00000 -0.00103 -0.00045 -0.00143 2.10775 A10 2.07814 0.00003 0.00106 0.00055 0.00155 2.07969 A11 2.08272 0.00006 -0.00023 -0.00010 -0.00032 2.08240 A12 2.09835 0.00008 0.00126 0.00136 0.00255 2.10090 A13 2.10163 -0.00014 -0.00108 -0.00121 -0.00222 2.09940 A14 2.09896 -0.00002 0.00028 0.00011 0.00038 2.09934 A15 2.09407 0.00002 -0.00011 0.00007 -0.00004 2.09403 A16 2.09012 0.00000 -0.00015 -0.00020 -0.00035 2.08978 A17 2.09846 -0.00003 -0.00007 -0.00011 -0.00018 2.09828 A18 2.09187 0.00001 0.00000 0.00004 0.00004 2.09192 A19 2.09285 0.00002 0.00008 0.00006 0.00013 2.09299 A20 2.09289 0.00001 -0.00016 0.00002 -0.00013 2.09276 A21 2.09491 -0.00001 0.00007 -0.00005 0.00002 2.09493 A22 2.09536 0.00000 0.00009 0.00003 0.00012 2.09548 A23 1.90345 -0.00019 0.00031 -0.00120 -0.00094 1.90252 A24 1.79413 0.00004 -0.00025 0.00025 0.00002 1.79415 A25 1.91415 0.00010 0.00035 0.00037 0.00074 1.91489 A26 1.97740 0.00004 -0.00041 0.00030 -0.00009 1.97731 A27 1.96472 0.00003 0.00007 0.00012 0.00018 1.96490 A28 1.90195 -0.00001 -0.00008 0.00018 0.00010 1.90205 A29 1.97365 0.00001 0.00282 0.00145 0.00414 1.97780 A30 1.89514 0.00006 -0.00095 0.00033 -0.00059 1.89455 A31 1.87639 -0.00007 -0.00025 -0.00151 -0.00170 1.87469 A32 1.92004 -0.00003 -0.00120 -0.00020 -0.00137 1.91867 A33 1.96588 -0.00003 -0.00069 -0.00104 -0.00170 1.96419 A34 1.82560 0.00008 0.00005 0.00095 0.00098 1.82658 D1 1.46783 0.00000 -0.01435 -0.00628 -0.02065 1.44719 D2 -0.43005 -0.00011 -0.01378 -0.00739 -0.02115 -0.45121 D3 -2.43786 -0.00008 0.01538 0.00707 0.02247 -2.41539 D4 -0.30172 -0.00008 0.01505 0.00802 0.02306 -0.27865 D5 1.66418 0.00000 0.01453 0.00853 0.02308 1.68726 D6 -0.45781 0.00007 0.01461 0.00865 0.02326 -0.43455 D7 1.67833 0.00007 0.01429 0.00960 0.02386 1.70219 D8 -2.63895 0.00016 0.01376 0.01011 0.02387 -2.61508 D9 1.08846 0.00005 0.00518 0.00355 0.00869 1.09715 D10 -3.09158 0.00002 0.00472 0.00347 0.00816 -3.08342 D11 -1.07042 0.00007 0.00466 0.00395 0.00860 -1.06182 D12 0.00137 -0.00002 0.00151 -0.00204 -0.00053 0.00084 D13 -3.09931 -0.00001 0.00130 -0.00213 -0.00082 -3.10013 D14 3.13932 0.00001 0.00021 0.00164 0.00184 3.14116 D15 0.03864 0.00002 0.00000 0.00155 0.00155 0.04019 D16 0.01479 -0.00001 -0.00002 0.00107 0.00106 0.01585 D17 -3.13427 0.00003 -0.00003 0.00254 0.00250 -3.13177 D18 -3.12316 -0.00004 0.00128 -0.00260 -0.00131 -3.12447 D19 0.01096 -0.00001 0.00126 -0.00113 0.00014 0.01110 D20 -0.01905 0.00004 -0.00203 0.00131 -0.00073 -0.01977 D21 3.08896 0.00011 -0.00347 0.00307 -0.00039 3.08856 D22 3.08236 0.00003 -0.00188 0.00138 -0.00051 3.08185 D23 -0.09283 0.00010 -0.00331 0.00314 -0.00018 -0.09300 D24 2.25704 -0.00002 0.00587 -0.00020 0.00569 2.26273 D25 0.27047 0.00003 0.00622 0.00007 0.00629 0.27676 D26 -1.89754 -0.00001 0.00659 -0.00049 0.00608 -1.89145 D27 -0.84403 -0.00001 0.00569 -0.00028 0.00544 -0.83859 D28 -2.83060 0.00004 0.00604 0.00000 0.00604 -2.82456 D29 1.28458 0.00000 0.00641 -0.00057 0.00583 1.29041 D30 0.02074 -0.00003 0.00109 0.00038 0.00147 0.02221 D31 -3.12974 -0.00001 0.00298 -0.00279 0.00019 -3.12954 D32 -3.08720 -0.00011 0.00248 -0.00144 0.00105 -3.08615 D33 0.04551 -0.00009 0.00437 -0.00460 -0.00023 0.04528 D34 0.74023 -0.00004 -0.00750 -0.00737 -0.01491 0.72533 D35 -1.38196 -0.00009 -0.00736 -0.00865 -0.01600 -1.39796 D36 2.87205 -0.00016 -0.00621 -0.00907 -0.01531 2.85674 D37 -2.43532 0.00004 -0.00893 -0.00557 -0.01453 -2.44985 D38 1.72568 -0.00002 -0.00879 -0.00685 -0.01563 1.71005 D39 -0.30350 -0.00008 -0.00765 -0.00727 -0.01494 -0.31843 D40 -0.00475 0.00000 0.00039 -0.00135 -0.00096 -0.00570 D41 3.13535 0.00000 0.00070 -0.00220 -0.00150 3.13385 D42 -3.13747 -0.00002 -0.00149 0.00181 0.00032 -3.13716 D43 0.00262 -0.00001 -0.00119 0.00096 -0.00023 0.00240 D44 -0.01314 0.00002 -0.00094 0.00062 -0.00031 -0.01345 D45 3.13593 -0.00001 -0.00092 -0.00084 -0.00176 3.13417 D46 3.12995 0.00002 -0.00124 0.00148 0.00023 3.13018 D47 -0.00417 -0.00002 -0.00122 0.00001 -0.00122 -0.00539 Item Value Threshold Converged? Maximum Force 0.000485 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.058754 0.001800 NO RMS Displacement 0.010268 0.001200 NO Predicted change in Energy=-7.023578D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.056823 -0.264080 -0.393937 2 8 0 -3.116995 -0.181931 0.613171 3 8 0 -1.335425 1.242646 -0.571789 4 6 0 2.156748 1.206590 0.040780 5 6 0 0.858278 0.710926 0.212573 6 6 0 0.628586 -0.679368 0.215232 7 6 0 1.709496 -1.555484 0.020324 8 6 0 3.001144 -1.053425 -0.147378 9 6 0 3.228007 0.327151 -0.129401 10 1 0 2.332874 2.281750 0.038522 11 1 0 1.542671 -2.630919 0.009134 12 1 0 3.835170 -1.739248 -0.290784 13 1 0 4.237187 0.715530 -0.253497 14 6 0 -0.310104 1.646034 0.343605 15 1 0 -0.082281 2.680885 0.016764 16 1 0 -0.718168 1.674956 1.372381 17 6 0 -0.732584 -1.214225 0.463515 18 1 0 -0.947016 -1.213797 1.555580 19 1 0 -0.834297 -2.272060 0.158922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.464575 0.000000 3 O 1.679961 2.570514 0.000000 4 C 4.483975 5.483429 3.545675 0.000000 5 C 3.133099 4.093956 2.389620 1.400435 0.000000 6 C 2.784775 3.799366 2.858475 2.433629 1.409143 7 C 4.003061 5.053032 4.177520 2.798126 2.428610 8 C 5.125123 6.226521 4.925230 2.419934 2.798995 9 C 5.324374 6.408559 4.675333 1.396413 2.424838 10 H 5.092907 6.008412 3.861169 1.089492 2.161529 11 H 4.326748 5.298575 4.860598 3.886460 3.417267 12 H 6.074730 7.181572 5.975425 3.406611 3.888265 13 H 6.371336 7.459260 5.606529 2.157769 3.410904 14 C 2.691380 3.360470 1.432463 2.523920 1.502236 15 H 3.569357 4.214369 1.996321 2.680928 2.191741 16 H 2.944781 3.127107 2.085112 3.202760 2.181672 17 C 1.841631 2.602584 2.733401 3.793058 2.509985 18 H 2.436031 2.581025 3.272716 4.217374 2.960965 19 H 2.414996 3.128209 3.624668 4.589261 3.430145 6 7 8 9 10 6 C 0.000000 7 C 1.404968 0.000000 8 C 2.429081 1.395902 0.000000 9 C 2.808708 2.423346 1.399207 0.000000 10 H 3.421117 3.887582 3.406543 2.156366 0.000000 11 H 2.164851 1.088355 2.154096 3.407306 4.975902 12 H 3.414905 2.156165 1.089274 2.159791 4.305085 13 H 3.897108 3.409063 2.160618 1.088432 2.482887 14 C 2.510998 3.799080 4.300291 3.805445 2.735423 15 H 3.440352 4.599707 4.845568 4.064410 2.448010 16 H 2.948828 4.261145 4.856647 4.432180 3.384706 17 C 1.483409 2.505321 3.786789 4.291115 4.668992 18 H 2.136509 3.087202 4.302761 4.758623 5.027722 19 H 2.163299 2.646426 4.036025 4.831287 5.548211 11 12 13 14 15 11 H 0.000000 12 H 2.478020 0.000000 13 H 4.304431 2.487759 0.000000 14 C 4.673005 5.389423 4.679768 0.000000 15 H 5.554799 5.914270 4.753259 1.108894 0.000000 16 H 5.050782 5.929233 5.302785 1.107128 1.803869 17 C 2.718505 4.659292 5.379284 2.893777 3.974212 18 H 3.255499 5.153103 5.819882 3.170673 4.276011 19 H 2.408566 4.721234 5.900486 3.957315 5.011726 16 17 18 19 16 H 0.000000 17 C 3.028797 0.000000 18 H 2.903589 1.112918 0.000000 19 H 4.130969 1.105503 1.755927 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 16 0 -2.083856 -0.326576 -0.474445 2 8 0 -3.163250 -0.326691 0.515448 3 8 0 -1.418265 1.212494 -0.577016 4 6 0 2.061864 1.283226 0.097901 5 6 0 0.780784 0.732009 0.225231 6 6 0 0.604923 -0.664889 0.166635 7 6 0 1.721985 -1.490551 -0.044057 8 6 0 2.995933 -0.933378 -0.167164 9 6 0 3.168993 0.452850 -0.088403 10 1 0 2.196364 2.363443 0.142986 11 1 0 1.597014 -2.570131 -0.102416 12 1 0 3.858115 -1.580546 -0.323159 13 1 0 4.164378 0.884008 -0.177824 14 6 0 -0.424873 1.615918 0.372916 15 1 0 -0.231688 2.671379 0.093048 16 1 0 -0.851049 1.586455 1.394306 17 6 0 -0.738579 -1.260800 0.367613 18 1 0 -0.971263 -1.314016 1.454633 19 1 0 -0.794224 -2.308111 0.018071 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4259759 0.6886176 0.5673988 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 341.0993248638 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_productopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 -0.000170 -0.000286 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) = -0.789613465773E-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 16 0.000227471 0.000127014 -0.000086625 2 8 -0.000211735 -0.000051130 0.000158740 3 8 0.000016897 -0.000219378 -0.000179713 4 6 0.000119076 0.000001634 0.000023595 5 6 -0.000106010 -0.000269918 -0.000123585 6 6 -0.000038912 0.000330888 0.000113542 7 6 0.000078688 -0.000069764 0.000141251 8 6 -0.000070082 -0.000107220 -0.000024426 9 6 -0.000032546 0.000100952 -0.000018687 10 1 -0.000008169 0.000003538 -0.000028963 11 1 -0.000003753 -0.000001528 0.000018705 12 1 -0.000003078 0.000003057 -0.000013016 13 1 0.000002730 0.000001142 -0.000039845 14 6 -0.000004588 0.000154661 0.000226675 15 1 -0.000008539 -0.000006994 0.000019818 16 1 0.000029285 -0.000020488 -0.000025812 17 6 -0.000040303 0.000076980 -0.000025454 18 1 0.000053307 -0.000017792 0.000046508 19 1 0.000000262 -0.000035654 -0.000182709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330888 RMS 0.000107227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259559 RMS 0.000058139 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=-7.02D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 7.76D-02 DXNew= 8.4853D-01 2.3277D-01 Trust test= 1.50D+00 RLast= 7.76D-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 --- 0.02600 0.04142 0.06428 0.06595 0.06998 Eigenvalues --- 0.07506 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 0.40389 Eigenvalues --- 0.41697 0.44166 0.45325 0.45857 0.46186 Eigenvalues --- 0.89768 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.04086242D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77476 -0.66396 -0.57887 0.46806 Iteration 1 RMS(Cart)= 0.00773098 RMS(Int)= 0.00004044 Iteration 2 RMS(Cart)= 0.00004960 RMS(Int)= 0.00000736 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76765 0.00026 0.00069 0.00007 0.00076 2.76841 R2 3.17467 -0.00009 -0.00068 -0.00039 -0.00107 3.17360 R3 3.48018 -0.00007 -0.00081 0.00006 -0.00076 3.47942 R4 2.70696 0.00012 0.00020 0.00017 0.00037 2.70733 R5 2.64644 0.00009 0.00035 0.00007 0.00042 2.64686 R6 2.63884 -0.00003 -0.00005 -0.00023 -0.00028 2.63856 R7 2.05884 0.00000 0.00002 -0.00002 0.00000 2.05884 R8 2.66289 -0.00021 -0.00042 -0.00036 -0.00078 2.66211 R9 2.83881 0.00003 0.00018 -0.00011 0.00008 2.83889 R10 2.65500 0.00005 0.00037 0.00011 0.00048 2.65549 R11 2.80324 -0.00008 0.00026 0.00004 0.00028 2.80352 R12 2.63787 -0.00007 -0.00010 -0.00020 -0.00030 2.63757 R13 2.05669 0.00000 0.00008 -0.00004 0.00003 2.05673 R14 2.64412 0.00008 0.00003 0.00021 0.00023 2.64435 R15 2.05843 0.00000 -0.00003 -0.00001 -0.00004 2.05839 R16 2.05684 0.00001 -0.00003 0.00002 -0.00001 2.05683 R17 2.09551 -0.00001 0.00024 -0.00019 0.00004 2.09555 R18 2.09217 -0.00004 0.00017 -0.00035 -0.00018 2.09199 R19 2.10311 0.00004 0.00097 -0.00047 0.00050 2.10361 R20 2.08910 0.00008 0.00027 0.00028 0.00055 2.08964 A1 1.91063 0.00009 0.00100 0.00006 0.00106 1.91169 A2 1.80214 0.00001 0.00046 -0.00057 -0.00012 1.80202 A3 1.77546 -0.00004 0.00040 0.00012 0.00053 1.77600 A4 2.08550 0.00005 -0.00116 -0.00023 -0.00136 2.08414 A5 2.09826 -0.00001 0.00021 -0.00002 0.00020 2.09846 A6 2.09373 0.00000 0.00000 -0.00012 -0.00012 2.09361 A7 2.09120 0.00001 -0.00022 0.00014 -0.00008 2.09112 A8 2.09505 -0.00001 -0.00013 0.00012 -0.00002 2.09503 A9 2.10775 0.00001 -0.00091 -0.00001 -0.00094 2.10681 A10 2.07969 -0.00001 0.00102 -0.00008 0.00096 2.08065 A11 2.08240 0.00005 -0.00010 -0.00002 -0.00011 2.08229 A12 2.10090 0.00009 0.00190 0.00057 0.00248 2.10338 A13 2.09940 -0.00014 -0.00175 -0.00058 -0.00233 2.09708 A14 2.09934 -0.00001 0.00024 0.00002 0.00026 2.09960 A15 2.09403 0.00000 -0.00001 -0.00010 -0.00011 2.09391 A16 2.08978 0.00001 -0.00022 0.00008 -0.00013 2.08964 A17 2.09828 -0.00002 -0.00016 0.00000 -0.00015 2.09813 A18 2.09192 0.00001 0.00003 0.00005 0.00008 2.09200 A19 2.09299 0.00001 0.00013 -0.00006 0.00007 2.09306 A20 2.09276 -0.00001 -0.00008 -0.00004 -0.00011 2.09264 A21 2.09493 0.00001 0.00001 0.00005 0.00006 2.09499 A22 2.09548 0.00000 0.00008 -0.00002 0.00005 2.09553 A23 1.90252 -0.00011 -0.00124 -0.00014 -0.00135 1.90117 A24 1.79415 0.00002 -0.00023 0.00058 0.00034 1.79449 A25 1.91489 0.00006 0.00113 -0.00053 0.00058 1.91548 A26 1.97731 0.00002 -0.00003 0.00025 0.00021 1.97752 A27 1.96490 0.00001 0.00025 -0.00018 0.00006 1.96496 A28 1.90205 -0.00001 0.00014 0.00006 0.00020 1.90225 A29 1.97780 -0.00001 0.00273 0.00050 0.00323 1.98102 A30 1.89455 0.00006 0.00005 0.00030 0.00035 1.89490 A31 1.87469 -0.00005 -0.00154 -0.00060 -0.00213 1.87256 A32 1.91867 -0.00002 -0.00074 -0.00021 -0.00096 1.91771 A33 1.96419 -0.00003 -0.00162 -0.00035 -0.00196 1.96223 A34 1.82658 0.00005 0.00101 0.00037 0.00138 1.82795 D1 1.44719 0.00000 -0.01305 -0.00226 -0.01530 1.43188 D2 -0.45121 -0.00003 -0.01407 -0.00170 -0.01577 -0.46698 D3 -2.41539 -0.00006 0.01444 0.00259 0.01702 -2.39837 D4 -0.27865 -0.00006 0.01534 0.00287 0.01821 -0.26044 D5 1.68726 0.00001 0.01577 0.00315 0.01892 1.70618 D6 -0.43455 0.00002 0.01580 0.00251 0.01830 -0.41624 D7 1.70219 0.00003 0.01670 0.00279 0.01950 1.72169 D8 -2.61508 0.00010 0.01713 0.00307 0.02021 -2.59487 D9 1.09715 0.00002 0.00602 0.00099 0.00702 1.10417 D10 -3.08342 0.00001 0.00528 0.00153 0.00681 -3.07660 D11 -1.06182 0.00004 0.00580 0.00166 0.00746 -1.05436 D12 0.00084 0.00001 0.00024 -0.00029 -0.00005 0.00079 D13 -3.10013 0.00001 0.00078 -0.00110 -0.00032 -3.10045 D14 3.14116 -0.00003 0.00082 -0.00204 -0.00123 3.13993 D15 0.04019 -0.00003 0.00136 -0.00285 -0.00150 0.03870 D16 0.01585 -0.00004 -0.00036 -0.00135 -0.00171 0.01414 D17 -3.13177 -0.00004 0.00123 -0.00272 -0.00149 -3.13326 D18 -3.12447 0.00000 -0.00094 0.00041 -0.00054 -3.12501 D19 0.01110 0.00000 0.00065 -0.00097 -0.00032 0.01078 D20 -0.01977 0.00005 0.00005 0.00231 0.00236 -0.01741 D21 3.08856 0.00008 0.00248 0.00109 0.00358 3.09215 D22 3.08185 0.00004 -0.00052 0.00311 0.00258 3.08443 D23 -0.09300 0.00008 0.00191 0.00189 0.00381 -0.08920 D24 2.26273 -0.00003 0.00168 -0.00001 0.00167 2.26440 D25 0.27676 0.00000 0.00275 -0.00077 0.00198 0.27874 D26 -1.89145 -0.00002 0.00240 -0.00091 0.00150 -1.88996 D27 -0.83859 -0.00002 0.00224 -0.00082 0.00142 -0.83717 D28 -2.82456 0.00000 0.00332 -0.00158 0.00173 -2.82283 D29 1.29041 -0.00002 0.00296 -0.00171 0.00125 1.29166 D30 0.02221 -0.00006 -0.00020 -0.00272 -0.00292 0.01929 D31 -3.12954 -0.00001 0.00125 -0.00258 -0.00133 -3.13087 D32 -3.08615 -0.00011 -0.00272 -0.00153 -0.00424 -3.09039 D33 0.04528 -0.00005 -0.00127 -0.00138 -0.00264 0.04264 D34 0.72533 -0.00001 -0.01132 -0.00277 -0.01407 0.71125 D35 -1.39796 -0.00007 -0.01271 -0.00334 -0.01606 -1.41402 D36 2.85674 -0.00010 -0.01251 -0.00345 -0.01596 2.84078 D37 -2.44985 0.00003 -0.00883 -0.00398 -0.01280 -2.46265 D38 1.71005 -0.00002 -0.01022 -0.00456 -0.01478 1.69527 D39 -0.31843 -0.00006 -0.01002 -0.00467 -0.01468 -0.33312 D40 -0.00570 0.00003 0.00007 0.00111 0.00118 -0.00452 D41 3.13385 0.00005 0.00019 0.00158 0.00177 3.13563 D42 -3.13716 -0.00002 -0.00138 0.00097 -0.00041 -3.13756 D43 0.00240 -0.00001 -0.00126 0.00144 0.00018 0.00258 D44 -0.01345 0.00002 0.00021 0.00094 0.00115 -0.01230 D45 3.13417 0.00002 -0.00138 0.00232 0.00093 3.13510 D46 3.13018 0.00001 0.00009 0.00046 0.00056 3.13074 D47 -0.00539 0.00001 -0.00150 0.00184 0.00034 -0.00505 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.039902 0.001800 NO RMS Displacement 0.007728 0.001200 NO Predicted change in Energy=-4.044119D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.061922 -0.260926 -0.385565 2 8 0 -3.110503 -0.172898 0.633696 3 8 0 -1.335204 1.241236 -0.574680 4 6 0 2.156073 1.206763 0.040233 5 6 0 0.857277 0.711039 0.211202 6 6 0 0.627815 -0.678872 0.214842 7 6 0 1.709768 -1.555131 0.024573 8 6 0 3.001327 -1.053230 -0.142956 9 6 0 3.227658 0.327594 -0.128061 10 1 0 2.331806 2.281982 0.036084 11 1 0 1.543295 -2.630659 0.015415 12 1 0 3.835628 -1.739103 -0.284367 13 1 0 4.236679 0.716145 -0.252880 14 6 0 -0.310451 1.647272 0.340484 15 1 0 -0.082229 2.681304 0.011261 16 1 0 -0.718481 1.678494 1.369106 17 6 0 -0.733249 -1.217025 0.457422 18 1 0 -0.945442 -1.231182 1.550101 19 1 0 -0.833375 -2.270873 0.137807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.464979 0.000000 3 O 1.679397 2.571309 0.000000 4 C 4.486301 5.476540 3.545183 0.000000 5 C 3.134098 4.086945 2.388658 1.400659 0.000000 6 C 2.787445 3.795586 2.857202 2.433451 1.408729 7 C 4.008594 5.051397 4.177394 2.797766 2.428394 8 C 5.130603 6.223555 4.925084 2.419831 2.799111 9 C 5.328445 6.403363 4.674818 1.396265 2.425044 10 H 5.094017 6.000192 3.860459 1.089493 2.161658 11 H 4.332898 5.299122 4.860610 3.886119 3.417001 12 H 6.080817 7.179455 5.975299 3.406523 3.888362 13 H 6.375315 7.453690 5.605814 2.157670 3.411122 14 C 2.689985 3.352504 1.432658 2.523478 1.502276 15 H 3.568385 4.207652 1.996765 2.680505 2.191939 16 H 2.940248 3.112917 2.085628 3.201795 2.181679 17 C 1.841228 2.602424 2.733245 3.794335 2.511538 18 H 2.436129 2.578226 3.283208 4.224060 2.968951 19 H 2.413117 3.135717 3.618615 4.586968 3.428628 6 7 8 9 10 6 C 0.000000 7 C 1.405224 0.000000 8 C 2.429346 1.395742 0.000000 9 C 2.808869 2.423209 1.399330 0.000000 10 H 3.420847 3.887223 3.406458 2.156184 0.000000 11 H 2.165028 1.088373 2.153884 3.407187 4.975562 12 H 3.415166 2.156054 1.089255 2.159930 4.305031 13 H 3.897273 3.408952 2.160756 1.088427 2.482718 14 C 2.511389 3.799536 4.300500 3.805168 2.734417 15 H 3.440406 4.599872 4.845498 4.063831 2.446965 16 H 2.949918 4.261513 4.856503 4.431530 3.383104 17 C 1.483559 2.503998 3.786071 4.291553 4.670667 18 H 2.136142 3.079338 4.298267 4.760334 5.037353 19 H 2.162286 2.644369 4.033165 4.828531 5.545918 11 12 13 14 15 11 H 0.000000 12 H 2.477807 0.000000 13 H 4.304346 2.487987 0.000000 14 C 4.673621 5.389614 4.679259 0.000000 15 H 5.555115 5.914136 4.752324 1.108916 0.000000 16 H 5.051426 5.929068 5.301939 1.107035 1.803937 17 C 2.715950 4.658052 5.379764 2.897694 3.977418 18 H 3.241544 5.146056 5.822131 3.186203 4.291937 19 H 2.406863 4.718114 5.897488 3.958080 5.010419 16 17 18 19 16 H 0.000000 17 C 3.035690 0.000000 18 H 2.924122 1.113182 0.000000 19 H 4.138454 1.105792 1.757297 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 16 0 -2.087653 -0.326081 -0.472260 2 8 0 -3.157258 -0.323275 0.528791 3 8 0 -1.417679 1.209946 -0.582393 4 6 0 2.060465 1.284140 0.099758 5 6 0 0.779426 0.731441 0.223491 6 6 0 0.605163 -0.665161 0.163047 7 6 0 1.724252 -1.489678 -0.043025 8 6 0 2.997752 -0.931244 -0.163202 9 6 0 3.168911 0.455358 -0.084695 10 1 0 2.193522 2.364524 0.145149 11 1 0 1.600700 -2.569432 -0.101538 12 1 0 3.860996 -1.577433 -0.317241 13 1 0 4.163854 0.887817 -0.172679 14 6 0 -0.426621 1.615162 0.369508 15 1 0 -0.233583 2.670628 0.089467 16 1 0 -0.854204 1.585691 1.390209 17 6 0 -0.737705 -1.265750 0.355257 18 1 0 -0.969005 -1.335719 1.441894 19 1 0 -0.790187 -2.307763 -0.011120 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4257675 0.6885829 0.5673918 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 341.1082148435 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_productopt_test1.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) = -0.789668765798E-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 16 0.000016509 0.000094032 -0.000024272 2 8 -0.000002276 -0.000014105 -0.000007096 3 8 -0.000073431 -0.000061254 -0.000030523 4 6 0.000094833 -0.000008582 -0.000046102 5 6 -0.000022129 -0.000049440 -0.000026156 6 6 -0.000050466 0.000112228 0.000030432 7 6 0.000098721 -0.000044115 -0.000001377 8 6 -0.000060121 -0.000077075 -0.000011685 9 6 -0.000024332 0.000081496 0.000030281 10 1 -0.000014293 0.000005739 0.000003987 11 1 -0.000005764 0.000003537 0.000034977 12 1 0.000011190 0.000008249 0.000009745 13 1 0.000005991 -0.000009114 -0.000027947 14 6 0.000046406 0.000066643 0.000046373 15 1 -0.000016268 -0.000046147 0.000029834 16 1 -0.000004602 -0.000009255 -0.000005046 17 6 -0.000009225 -0.000023614 0.000118340 18 1 0.000019040 -0.000011504 -0.000079579 19 1 -0.000009783 -0.000017718 -0.000044185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118340 RMS 0.000045722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081596 RMS 0.000022771 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= -5.53D-06 DEPred=-4.04D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 6.48D-02 DXNew= 8.4853D-01 1.9437D-01 Trust test= 1.37D+00 RLast= 6.48D-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 0.23126 Eigenvalues --- 0.23784 0.24542 0.31278 0.32626 0.32897 Eigenvalues --- 0.32981 0.33111 0.33571 0.34878 0.34893 Eigenvalues --- 0.34986 0.35013 0.36619 0.38415 0.40340 Eigenvalues --- 0.41689 0.43963 0.45299 0.45833 0.46166 Eigenvalues --- 0.89672 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.80400112D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52480 -0.66919 -0.03292 0.39587 -0.21856 Iteration 1 RMS(Cart)= 0.00229333 RMS(Int)= 0.00001542 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00001530 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76841 0.00000 0.00018 -0.00009 0.00009 2.76850 R2 3.17360 -0.00006 -0.00023 -0.00014 -0.00037 3.17323 R3 3.47942 0.00003 -0.00010 0.00032 0.00024 3.47965 R4 2.70733 0.00006 0.00018 0.00005 0.00022 2.70755 R5 2.64686 0.00006 0.00011 0.00014 0.00024 2.64711 R6 2.63856 -0.00003 -0.00016 0.00001 -0.00016 2.63840 R7 2.05884 0.00000 -0.00002 0.00003 0.00001 2.05885 R8 2.66211 -0.00003 -0.00030 0.00009 -0.00021 2.66191 R9 2.83889 0.00002 0.00005 0.00004 0.00008 2.83897 R10 2.65549 0.00007 0.00018 0.00013 0.00032 2.65580 R11 2.80352 0.00002 0.00013 0.00004 0.00017 2.80370 R12 2.63757 -0.00004 -0.00013 -0.00004 -0.00018 2.63739 R13 2.05673 0.00000 0.00000 -0.00001 -0.00001 2.05672 R14 2.64435 0.00006 0.00012 0.00010 0.00022 2.64457 R15 2.05839 0.00000 -0.00001 0.00002 0.00000 2.05840 R16 2.05683 0.00001 0.00001 0.00002 0.00002 2.05685 R17 2.09555 -0.00006 -0.00003 -0.00022 -0.00025 2.09530 R18 2.09199 0.00000 -0.00023 0.00016 -0.00007 2.09192 R19 2.10361 -0.00008 -0.00008 -0.00027 -0.00035 2.10326 R20 2.08964 0.00003 0.00028 -0.00004 0.00023 2.08988 A1 1.91169 0.00001 0.00062 -0.00019 0.00041 1.91210 A2 1.80202 -0.00001 0.00002 -0.00006 -0.00006 1.80197 A3 1.77600 0.00001 0.00004 0.00022 0.00036 1.77635 A4 2.08414 0.00001 -0.00001 -0.00015 -0.00010 2.08404 A5 2.09846 -0.00001 -0.00001 -0.00001 -0.00002 2.09844 A6 2.09361 -0.00001 -0.00003 -0.00011 -0.00015 2.09346 A7 2.09112 0.00002 0.00004 0.00013 0.00016 2.09128 A8 2.09503 0.00000 0.00003 0.00002 0.00004 2.09507 A9 2.10681 0.00002 0.00009 0.00000 0.00007 2.10688 A10 2.08065 -0.00002 -0.00011 -0.00001 -0.00010 2.08055 A11 2.08229 0.00000 0.00004 -0.00005 -0.00001 2.08227 A12 2.10338 0.00003 0.00043 0.00007 0.00053 2.10390 A13 2.09708 -0.00003 -0.00044 -0.00002 -0.00049 2.09659 A14 2.09960 0.00000 -0.00002 0.00002 0.00001 2.09960 A15 2.09391 -0.00001 -0.00001 -0.00010 -0.00011 2.09380 A16 2.08964 0.00001 0.00003 0.00008 0.00011 2.08975 A17 2.09813 0.00000 -0.00002 0.00003 0.00001 2.09814 A18 2.09200 0.00001 0.00004 0.00009 0.00013 2.09212 A19 2.09306 -0.00001 -0.00002 -0.00012 -0.00013 2.09292 A20 2.09264 0.00000 0.00002 0.00000 0.00002 2.09266 A21 2.09499 0.00001 0.00000 0.00011 0.00012 2.09511 A22 2.09553 -0.00002 -0.00002 -0.00011 -0.00013 2.09540 A23 1.90117 0.00000 -0.00057 0.00025 -0.00031 1.90086 A24 1.79449 -0.00001 0.00034 -0.00021 0.00012 1.79462 A25 1.91548 0.00001 -0.00009 0.00008 -0.00002 1.91546 A26 1.97752 0.00001 0.00028 -0.00001 0.00026 1.97778 A27 1.96496 0.00000 -0.00005 -0.00002 -0.00007 1.96489 A28 1.90225 0.00000 0.00010 -0.00009 0.00002 1.90227 A29 1.98102 -0.00002 0.00005 0.00014 0.00025 1.98127 A30 1.89490 0.00001 0.00053 -0.00020 0.00032 1.89521 A31 1.87256 0.00000 -0.00071 0.00006 -0.00068 1.87188 A32 1.91771 0.00001 0.00011 0.00009 0.00018 1.91789 A33 1.96223 0.00000 -0.00041 0.00001 -0.00043 1.96180 A34 1.82795 0.00001 0.00050 -0.00012 0.00038 1.82833 D1 1.43188 0.00001 0.00014 0.00020 0.00035 1.43223 D2 -0.46698 0.00002 -0.00010 0.00023 0.00012 -0.46686 D3 -2.39837 -0.00002 0.00007 0.00052 0.00059 -2.39778 D4 -0.26044 -0.00001 0.00063 0.00059 0.00122 -0.25922 D5 1.70618 0.00000 0.00111 0.00037 0.00148 1.70766 D6 -0.41624 0.00000 0.00076 0.00038 0.00114 -0.41510 D7 1.72169 0.00000 0.00132 0.00044 0.00177 1.72346 D8 -2.59487 0.00001 0.00180 0.00023 0.00202 -2.59285 D9 1.10417 0.00000 0.00047 -0.00021 0.00027 1.10445 D10 -3.07660 0.00000 0.00071 -0.00022 0.00050 -3.07611 D11 -1.05436 0.00000 0.00096 -0.00040 0.00057 -1.05379 D12 0.00079 -0.00001 -0.00075 -0.00025 -0.00100 -0.00021 D13 -3.10045 -0.00001 -0.00096 -0.00061 -0.00157 -3.10202 D14 3.13993 -0.00001 -0.00084 0.00015 -0.00068 3.13925 D15 0.03870 -0.00001 -0.00105 -0.00020 -0.00126 0.03744 D16 0.01414 -0.00001 -0.00074 -0.00005 -0.00079 0.01335 D17 -3.13326 -0.00001 -0.00095 0.00015 -0.00079 -3.13405 D18 -3.12501 -0.00001 -0.00065 -0.00045 -0.00110 -3.12611 D19 0.01078 -0.00001 -0.00085 -0.00025 -0.00111 0.00967 D20 -0.01741 0.00002 0.00203 0.00039 0.00242 -0.01499 D21 3.09215 0.00003 0.00265 0.00065 0.00330 3.09545 D22 3.08443 0.00003 0.00224 0.00074 0.00299 3.08742 D23 -0.08920 0.00003 0.00287 0.00100 0.00387 -0.08533 D24 2.26440 -0.00001 -0.00167 -0.00016 -0.00184 2.26256 D25 0.27874 -0.00001 -0.00190 -0.00005 -0.00195 0.27679 D26 -1.88996 -0.00001 -0.00222 0.00009 -0.00212 -1.89208 D27 -0.83717 -0.00002 -0.00189 -0.00052 -0.00241 -0.83958 D28 -2.82283 -0.00001 -0.00211 -0.00040 -0.00252 -2.82535 D29 1.29166 -0.00002 -0.00244 -0.00026 -0.00269 1.28897 D30 0.01929 -0.00002 -0.00185 -0.00023 -0.00208 0.01721 D31 -3.13087 -0.00002 -0.00225 0.00004 -0.00222 -3.13309 D32 -3.09039 -0.00003 -0.00248 -0.00049 -0.00298 -3.09336 D33 0.04264 -0.00003 -0.00288 -0.00022 -0.00311 0.03953 D34 0.71125 -0.00001 -0.00218 -0.00105 -0.00321 0.70804 D35 -1.41402 -0.00002 -0.00298 -0.00095 -0.00393 -1.41795 D36 2.84078 -0.00003 -0.00342 -0.00086 -0.00426 2.83652 D37 -2.46265 -0.00001 -0.00154 -0.00079 -0.00232 -2.46496 D38 1.69527 -0.00001 -0.00234 -0.00069 -0.00304 1.69224 D39 -0.33312 -0.00003 -0.00278 -0.00060 -0.00336 -0.33648 D40 -0.00452 0.00000 0.00038 -0.00007 0.00032 -0.00420 D41 3.13563 0.00000 0.00051 -0.00019 0.00031 3.13594 D42 -3.13756 0.00001 0.00078 -0.00033 0.00045 -3.13712 D43 0.00258 0.00000 0.00091 -0.00046 0.00044 0.00302 D44 -0.01230 0.00001 0.00092 0.00021 0.00113 -0.01117 D45 3.13510 0.00001 0.00113 0.00001 0.00114 3.13624 D46 3.13074 0.00001 0.00080 0.00034 0.00114 3.13188 D47 -0.00505 0.00001 0.00101 0.00014 0.00114 -0.00390 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.010527 0.001800 NO RMS Displacement 0.002293 0.001200 NO Predicted change in Energy=-5.347831D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.061851 -0.259531 -0.386067 2 8 0 -3.110805 -0.173042 0.633008 3 8 0 -1.335149 1.242623 -0.573563 4 6 0 2.156061 1.206917 0.038182 5 6 0 0.857359 0.711233 0.211036 6 6 0 0.627853 -0.678556 0.215626 7 6 0 1.710125 -1.555112 0.027315 8 6 0 3.001443 -1.053341 -0.141666 9 6 0 3.227518 0.327674 -0.129845 10 1 0 2.331548 2.282176 0.032689 11 1 0 1.543824 -2.630682 0.020986 12 1 0 3.835936 -1.739241 -0.281823 13 1 0 4.236340 0.716057 -0.256874 14 6 0 -0.310210 1.647486 0.342096 15 1 0 -0.082191 2.681956 0.014556 16 1 0 -0.718024 1.676960 1.370816 17 6 0 -0.733522 -1.217175 0.455979 18 1 0 -0.946503 -1.234312 1.548276 19 1 0 -0.833285 -2.270159 0.132990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.465025 0.000000 3 O 1.679201 2.571550 0.000000 4 C 4.485670 5.477041 3.544581 0.000000 5 C 3.133800 4.087337 2.388527 1.400788 0.000000 6 C 2.787854 3.795697 2.857819 2.433499 1.408619 7 C 4.009641 5.051569 4.178764 2.797818 2.428433 8 C 5.130966 6.223714 4.925852 2.419873 2.799146 9 C 5.328029 6.403671 4.674607 1.396182 2.425072 10 H 5.092896 6.000640 3.859129 1.089498 2.161690 11 H 4.334621 5.299069 4.862557 3.886167 3.416979 12 H 6.081472 7.179631 5.976349 3.406498 3.888400 13 H 6.374612 7.454054 5.605270 2.157676 3.411228 14 C 2.689829 3.352951 1.432775 2.523679 1.502319 15 H 3.568178 4.207849 1.996864 2.680684 2.192055 16 H 2.939814 3.113241 2.085689 3.202689 2.181639 17 C 1.841354 2.602504 2.733591 3.794795 2.511903 18 H 2.436367 2.578413 3.284578 4.226806 2.971073 19 H 2.412763 3.136083 3.618111 4.586419 3.428275 6 7 8 9 10 6 C 0.000000 7 C 1.405391 0.000000 8 C 2.429413 1.395647 0.000000 9 C 2.808933 2.423234 1.399447 0.000000 10 H 3.420815 3.887284 3.406587 2.156214 0.000000 11 H 2.165105 1.088369 2.153860 3.407263 4.975622 12 H 3.415304 2.156047 1.089257 2.159955 4.305101 13 H 3.897355 3.408920 2.160790 1.088439 2.482903 14 C 2.511261 3.799668 4.300644 3.805280 2.734493 15 H 3.440586 4.600576 4.846199 4.064194 2.446689 16 H 2.948611 4.259952 4.855572 4.431688 3.384783 17 C 1.483652 2.503870 3.786025 4.291805 4.671112 18 H 2.136216 3.077971 4.298247 4.762178 5.040666 19 H 2.162164 2.644124 4.032520 4.827830 5.545267 11 12 13 14 15 11 H 0.000000 12 H 2.477930 0.000000 13 H 4.304359 2.487857 0.000000 14 C 4.673679 5.389779 4.679471 0.000000 15 H 5.555905 5.914942 4.752698 1.108784 0.000000 16 H 5.049136 5.927916 5.302682 1.106998 1.803812 17 C 2.715423 4.657988 5.380063 2.898007 3.977726 18 H 3.237930 5.145477 5.824463 3.188181 4.293773 19 H 2.406900 4.717580 5.896658 3.957938 5.010151 16 17 18 19 16 H 0.000000 17 C 3.035323 0.000000 18 H 2.925611 1.112999 0.000000 19 H 4.138267 1.105916 1.757508 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 16 0 -2.087582 -0.325229 -0.472798 2 8 0 -3.157462 -0.324626 0.528029 3 8 0 -1.417954 1.210897 -0.580643 4 6 0 2.060238 1.284359 0.098207 5 6 0 0.779369 0.731318 0.223618 6 6 0 0.605308 -0.665213 0.163503 7 6 0 1.724844 -1.489791 -0.041030 8 6 0 2.998023 -0.931131 -0.162457 9 6 0 3.168709 0.455783 -0.086397 10 1 0 2.192867 2.364838 0.142736 11 1 0 1.601620 -2.569701 -0.097200 12 1 0 3.861556 -1.577158 -0.315562 13 1 0 4.163414 0.888397 -0.176438 14 6 0 -0.426719 1.614686 0.371855 15 1 0 -0.234143 2.670671 0.093982 16 1 0 -0.853978 1.582932 1.392583 17 6 0 -0.737690 -1.266528 0.353235 18 1 0 -0.969601 -1.340021 1.439321 19 1 0 -0.789593 -2.307359 -0.016936 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254789 0.6885694 0.5673296 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 341.1009047512 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_productopt_test1.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) = -0.789677484728E-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 16 -0.000032322 0.000024204 0.000011059 2 8 0.000043435 0.000000213 -0.000032174 3 8 -0.000031490 -0.000007871 0.000019711 4 6 0.000030897 -0.000024846 0.000001610 5 6 -0.000014929 -0.000015922 0.000006278 6 6 -0.000026993 0.000017587 -0.000009988 7 6 0.000039846 0.000012068 -0.000005079 8 6 -0.000039188 -0.000026123 0.000002229 9 6 -0.000025283 0.000040151 0.000013741 10 1 -0.000009883 -0.000000343 -0.000005252 11 1 -0.000007494 0.000003645 0.000002811 12 1 0.000006349 0.000005097 0.000005488 13 1 -0.000000215 -0.000006941 -0.000008804 14 6 0.000042142 -0.000010026 -0.000034865 15 1 -0.000001609 -0.000006197 0.000008408 16 1 -0.000007374 -0.000005731 0.000009209 17 6 0.000044495 -0.000005795 0.000040933 18 1 -0.000008244 -0.000004411 -0.000027744 19 1 -0.000002141 0.000011240 0.000002431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044495 RMS 0.000020626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053467 RMS 0.000010837 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= -8.72D-07 DEPred=-5.35D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.42D-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 --- 0.32968 0.33074 0.33636 0.34879 0.34892 Eigenvalues --- 0.34986 0.35013 0.36628 0.38089 0.40370 Eigenvalues --- 0.41699 0.43767 0.45228 0.45796 0.46240 Eigenvalues --- 0.90295 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.21341383D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23129 -0.25768 -0.04012 0.08530 -0.01879 Iteration 1 RMS(Cart)= 0.00052036 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76850 -0.00005 -0.00004 -0.00004 -0.00008 2.76842 R2 3.17323 -0.00003 -0.00003 -0.00004 -0.00007 3.17316 R3 3.47965 0.00001 0.00012 0.00001 0.00012 3.47978 R4 2.70755 0.00000 0.00002 -0.00001 0.00001 2.70756 R5 2.64711 -0.00001 0.00003 -0.00003 -0.00001 2.64710 R6 2.63840 -0.00004 -0.00002 -0.00009 -0.00010 2.63830 R7 2.05885 0.00000 0.00000 -0.00001 -0.00001 2.05885 R8 2.66191 -0.00003 0.00000 -0.00010 -0.00010 2.66181 R9 2.83897 -0.00002 0.00000 -0.00009 -0.00009 2.83888 R10 2.65580 0.00000 0.00003 -0.00001 0.00001 2.65582 R11 2.80370 -0.00002 0.00000 -0.00009 -0.00009 2.80360 R12 2.63739 -0.00003 -0.00003 -0.00007 -0.00009 2.63730 R13 2.05672 0.00000 -0.00001 0.00000 -0.00001 2.05671 R14 2.64457 0.00001 0.00004 0.00000 0.00004 2.64461 R15 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R16 2.05685 0.00000 0.00001 -0.00001 0.00000 2.05685 R17 2.09530 -0.00001 -0.00008 0.00003 -0.00005 2.09525 R18 2.09192 0.00001 -0.00001 0.00005 0.00004 2.09196 R19 2.10326 -0.00003 -0.00014 0.00002 -0.00013 2.10314 R20 2.08988 -0.00001 0.00001 -0.00004 -0.00003 2.08985 A1 1.91210 0.00000 -0.00003 -0.00003 -0.00006 1.91205 A2 1.80197 -0.00001 -0.00005 -0.00004 -0.00009 1.80188 A3 1.77635 0.00000 0.00005 0.00002 0.00006 1.77641 A4 2.08404 -0.00001 0.00005 0.00000 0.00004 2.08408 A5 2.09844 0.00000 -0.00002 0.00001 -0.00001 2.09843 A6 2.09346 -0.00001 -0.00003 -0.00004 -0.00007 2.09339 A7 2.09128 0.00001 0.00005 0.00003 0.00009 2.09137 A8 2.09507 0.00001 0.00002 0.00001 0.00003 2.09510 A9 2.10688 -0.00001 0.00007 -0.00005 0.00002 2.10690 A10 2.08055 0.00000 -0.00008 0.00004 -0.00004 2.08051 A11 2.08227 0.00000 0.00000 -0.00001 0.00000 2.08227 A12 2.10390 0.00000 -0.00003 0.00002 -0.00002 2.10389 A13 2.09659 0.00000 0.00003 -0.00001 0.00002 2.09661 A14 2.09960 0.00000 -0.00001 0.00000 -0.00001 2.09959 A15 2.09380 -0.00001 -0.00003 -0.00004 -0.00007 2.09373 A16 2.08975 0.00001 0.00004 0.00004 0.00008 2.08983 A17 2.09814 0.00000 0.00001 -0.00001 0.00001 2.09815 A18 2.09212 0.00001 0.00002 0.00004 0.00007 2.09219 A19 2.09292 -0.00001 -0.00004 -0.00004 -0.00007 2.09285 A20 2.09266 0.00000 0.00001 -0.00001 0.00000 2.09266 A21 2.09511 0.00001 0.00003 0.00004 0.00007 2.09518 A22 2.09540 -0.00001 -0.00003 -0.00003 -0.00006 2.09534 A23 1.90086 0.00001 0.00006 0.00004 0.00010 1.90096 A24 1.79462 0.00000 0.00001 0.00005 0.00007 1.79468 A25 1.91546 -0.00001 -0.00006 -0.00006 -0.00012 1.91534 A26 1.97778 0.00000 0.00003 0.00005 0.00008 1.97786 A27 1.96489 -0.00001 -0.00003 -0.00008 -0.00011 1.96478 A28 1.90227 0.00000 -0.00001 0.00000 -0.00001 1.90226 A29 1.98127 0.00000 -0.00011 0.00001 -0.00010 1.98117 A30 1.89521 -0.00001 0.00003 -0.00005 -0.00002 1.89519 A31 1.87188 0.00000 0.00000 -0.00008 -0.00007 1.87180 A32 1.91789 0.00001 0.00007 0.00015 0.00023 1.91812 A33 1.96180 0.00000 0.00003 -0.00004 -0.00001 1.96180 A34 1.82833 0.00000 -0.00002 0.00000 -0.00002 1.82831 D1 1.43223 0.00000 0.00088 0.00006 0.00093 1.43316 D2 -0.46686 0.00002 0.00092 0.00010 0.00102 -0.46584 D3 -2.39778 0.00000 -0.00076 0.00005 -0.00071 -2.39849 D4 -0.25922 0.00001 -0.00072 0.00021 -0.00051 -0.25972 D5 1.70766 0.00000 -0.00072 0.00015 -0.00058 1.70708 D6 -0.41510 0.00000 -0.00079 0.00001 -0.00078 -0.41588 D7 1.72346 0.00000 -0.00075 0.00017 -0.00058 1.72289 D8 -2.59285 0.00000 -0.00076 0.00011 -0.00065 -2.59350 D9 1.10445 -0.00001 -0.00036 -0.00013 -0.00049 1.10396 D10 -3.07611 0.00000 -0.00028 -0.00003 -0.00031 -3.07642 D11 -1.05379 0.00000 -0.00032 -0.00002 -0.00034 -1.05413 D12 -0.00021 0.00000 -0.00012 -0.00013 -0.00025 -0.00046 D13 -3.10202 0.00000 -0.00026 -0.00014 -0.00040 -3.10242 D14 3.13925 0.00000 -0.00022 -0.00009 -0.00031 3.13894 D15 0.03744 -0.00001 -0.00036 -0.00010 -0.00046 0.03698 D16 0.01335 0.00000 -0.00017 0.00006 -0.00011 0.01324 D17 -3.13405 0.00000 -0.00029 0.00008 -0.00022 -3.13427 D18 -3.12611 0.00000 -0.00008 0.00002 -0.00005 -3.12616 D19 0.00967 0.00000 -0.00020 0.00004 -0.00016 0.00951 D20 -0.01499 0.00000 0.00040 0.00004 0.00044 -0.01456 D21 3.09545 0.00000 0.00039 0.00006 0.00046 3.09590 D22 3.08742 0.00000 0.00054 0.00005 0.00059 3.08801 D23 -0.08533 0.00000 0.00054 0.00007 0.00061 -0.08472 D24 2.26256 0.00000 -0.00040 0.00002 -0.00038 2.26218 D25 0.27679 -0.00001 -0.00047 -0.00010 -0.00057 0.27622 D26 -1.89208 0.00000 -0.00045 -0.00008 -0.00053 -1.89261 D27 -0.83958 0.00000 -0.00054 0.00001 -0.00053 -0.84011 D28 -2.82535 -0.00001 -0.00061 -0.00011 -0.00072 -2.82607 D29 1.28897 -0.00001 -0.00060 -0.00009 -0.00069 1.28828 D30 0.01721 0.00000 -0.00039 0.00013 -0.00027 0.01694 D31 -3.13309 0.00000 -0.00034 -0.00002 -0.00036 -3.13344 D32 -3.09336 0.00000 -0.00038 0.00010 -0.00029 -3.09365 D33 0.03953 0.00000 -0.00033 -0.00005 -0.00038 0.03915 D34 0.70804 0.00000 0.00015 -0.00009 0.00006 0.70810 D35 -1.41795 0.00000 0.00013 -0.00014 -0.00001 -1.41795 D36 2.83652 0.00000 0.00009 -0.00021 -0.00012 2.83640 D37 -2.46496 -0.00001 0.00014 -0.00006 0.00008 -2.46489 D38 1.69224 0.00000 0.00012 -0.00011 0.00001 1.69225 D39 -0.33648 -0.00001 0.00008 -0.00018 -0.00010 -0.33658 D40 -0.00420 0.00000 0.00011 -0.00020 -0.00009 -0.00430 D41 3.13594 0.00000 0.00013 -0.00023 -0.00010 3.13583 D42 -3.13712 0.00000 0.00005 -0.00005 0.00000 -3.13712 D43 0.00302 0.00000 0.00007 -0.00009 -0.00001 0.00301 D44 -0.01117 0.00000 0.00018 0.00011 0.00028 -0.01089 D45 3.13624 0.00001 0.00030 0.00009 0.00039 3.13662 D46 3.13188 0.00000 0.00016 0.00014 0.00029 3.13217 D47 -0.00390 0.00001 0.00028 0.00012 0.00040 -0.00351 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002067 0.001800 NO RMS Displacement 0.000520 0.001200 YES Predicted change in Energy=-3.860813D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.061569 -0.259356 -0.386609 2 8 0 -3.111054 -0.173513 0.631914 3 8 0 -1.335221 1.243054 -0.573092 4 6 0 2.156054 1.206910 0.037753 5 6 0 0.857412 0.711223 0.211012 6 6 0 0.627891 -0.678511 0.215740 7 6 0 1.710182 -1.555107 0.027680 8 6 0 3.001432 -1.053365 -0.141499 9 6 0 3.227459 0.327685 -0.130247 10 1 0 2.331410 2.282185 0.031881 11 1 0 1.543846 -2.630668 0.021801 12 1 0 3.836004 -1.739230 -0.281370 13 1 0 4.236239 0.715998 -0.257800 14 6 0 -0.310081 1.647424 0.342569 15 1 0 -0.082108 2.682061 0.015619 16 1 0 -0.717801 1.676308 1.371365 17 6 0 -0.733495 -1.217035 0.455944 18 1 0 -0.946859 -1.234127 1.548097 19 1 0 -0.833272 -2.270003 0.132961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.464983 0.000000 3 O 1.679164 2.571436 0.000000 4 C 4.485350 5.477319 3.544495 0.000000 5 C 3.133628 4.087620 2.388578 1.400784 0.000000 6 C 2.787778 3.795778 2.858055 2.433470 1.408568 7 C 4.009577 5.051556 4.179128 2.797792 2.428390 8 C 5.130741 6.223727 4.926091 2.419843 2.799081 9 C 5.327678 6.403813 4.674619 1.396127 2.425012 10 H 5.092428 6.000908 3.858752 1.089495 2.161638 11 H 4.334621 5.298862 4.862988 3.886137 3.416904 12 H 6.081321 7.179635 5.976679 3.406437 3.888338 13 H 6.374190 7.454229 5.605209 2.157665 3.411200 14 C 2.689836 3.353353 1.432782 2.523646 1.502271 15 H 3.568191 4.208163 1.996901 2.680658 2.192049 16 H 2.939895 3.113885 2.085625 3.202796 2.181537 17 C 1.841419 2.602439 2.733684 3.794718 2.511803 18 H 2.436359 2.578378 3.284311 4.227041 2.971124 19 H 2.412751 3.135684 3.618292 4.586291 3.428151 6 7 8 9 10 6 C 0.000000 7 C 1.405397 0.000000 8 C 2.429369 1.395597 0.000000 9 C 2.808895 2.423215 1.399469 0.000000 10 H 3.420746 3.887255 3.406594 2.156214 0.000000 11 H 2.165065 1.088364 2.153859 3.407275 4.975589 12 H 3.415294 2.156045 1.089259 2.159931 4.305080 13 H 3.897316 3.408868 2.160769 1.088437 2.482989 14 C 2.511145 3.799582 4.300547 3.805188 2.734397 15 H 3.440580 4.600656 4.846268 4.064185 2.446474 16 H 2.948140 4.259417 4.855158 4.431557 3.385113 17 C 1.483603 2.503849 3.785948 4.291728 4.670975 18 H 2.136288 3.078079 4.298420 4.762460 5.040874 19 H 2.162105 2.644111 4.032430 4.827711 5.545074 11 12 13 14 15 11 H 0.000000 12 H 2.478016 0.000000 13 H 4.304339 2.487748 0.000000 14 C 4.673544 5.389689 4.679426 0.000000 15 H 5.555975 5.915033 4.752713 1.108757 0.000000 16 H 5.048407 5.927442 5.302725 1.107019 1.803800 17 C 2.715349 4.657965 5.379991 2.897802 3.977580 18 H 3.237827 5.145664 5.824841 3.187808 4.293346 19 H 2.406891 4.717576 5.896511 3.957764 5.010086 16 17 18 19 16 H 0.000000 17 C 3.034745 0.000000 18 H 2.924779 1.112932 0.000000 19 H 4.137674 1.105900 1.757428 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 16 0 -2.087369 -0.325065 -0.473042 2 8 0 -3.157665 -0.325123 0.527278 3 8 0 -1.418140 1.211264 -0.579901 4 6 0 2.060203 1.284342 0.097763 5 6 0 0.779400 0.731273 0.223673 6 6 0 0.605322 -0.665209 0.163689 7 6 0 1.724863 -1.489828 -0.040693 8 6 0 2.997966 -0.931182 -0.162412 9 6 0 3.168611 0.455790 -0.086912 10 1 0 2.192703 2.364848 0.141917 11 1 0 1.601598 -2.569751 -0.096420 12 1 0 3.861564 -1.577177 -0.315304 13 1 0 4.163277 0.888362 -0.177551 14 6 0 -0.426614 1.614561 0.372511 15 1 0 -0.234129 2.670691 0.095233 16 1 0 -0.853677 1.582200 1.393324 17 6 0 -0.737669 -1.266434 0.353372 18 1 0 -0.969879 -1.339908 1.439326 19 1 0 -0.789611 -2.307245 -0.016803 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255106 0.6885918 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 341.1030282372 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_productopt_test1.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) = -0.789677986564E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-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 16 -0.000015772 0.000008263 0.000009693 2 8 0.000011575 0.000000074 -0.000012569 3 8 -0.000008041 0.000002935 0.000004837 4 6 0.000023806 0.000006370 -0.000000412 5 6 -0.000018540 -0.000005423 0.000004740 6 6 -0.000016777 0.000002886 0.000000421 7 6 0.000023322 -0.000008570 0.000000196 8 6 -0.000007423 -0.000020833 -0.000001945 9 6 0.000003666 0.000021272 0.000001094 10 1 -0.000001781 0.000003240 -0.000002026 11 1 -0.000003190 -0.000001997 -0.000003335 12 1 0.000003501 0.000000953 0.000001839 13 1 0.000002154 -0.000002474 -0.000000687 14 6 0.000005841 0.000000869 -0.000014959 15 1 -0.000002107 0.000001309 0.000000003 16 1 -0.000004750 0.000001422 0.000008723 17 6 0.000012752 -0.000008832 0.000002852 18 1 -0.000005413 -0.000000017 -0.000000542 19 1 -0.000002823 -0.000001448 0.000002077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023806 RMS 0.000008785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025309 RMS 0.000005070 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= -5.02D-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 0.00720 0.01331 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 0.09946 0.11196 0.11463 0.11828 Eigenvalues --- 0.14825 0.15442 0.16000 0.16002 0.16009 Eigenvalues --- 0.18812 0.21998 0.22241 0.22755 0.22861 Eigenvalues --- 0.23784 0.24544 0.31496 0.31845 0.32696 Eigenvalues --- 0.32954 0.33247 0.34024 0.34887 0.34901 Eigenvalues --- 0.34989 0.35044 0.36294 0.37993 0.40570 Eigenvalues --- 0.41685 0.43136 0.44992 0.45804 0.50562 Eigenvalues --- 0.88076 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.41971500D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02022 0.02233 -0.06626 0.03066 -0.00694 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 2.76842 -0.00002 -0.00001 -0.00002 -0.00003 2.76839 R2 3.17316 0.00000 0.00000 -0.00001 -0.00001 3.17315 R3 3.47978 0.00001 0.00002 0.00004 0.00006 3.47984 R4 2.70756 0.00000 0.00000 0.00000 0.00000 2.70756 R5 2.64710 0.00003 0.00000 0.00005 0.00006 2.64716 R6 2.63830 0.00000 0.00000 0.00000 -0.00001 2.63829 R7 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R8 2.66181 0.00001 0.00001 0.00001 0.00001 2.66182 R9 2.83888 0.00001 0.00000 0.00001 0.00001 2.83890 R10 2.65582 0.00002 0.00001 0.00005 0.00005 2.65587 R11 2.80360 0.00000 0.00000 0.00000 0.00000 2.80360 R12 2.63730 0.00000 0.00000 -0.00001 -0.00001 2.63728 R13 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R14 2.64461 0.00002 0.00000 0.00004 0.00005 2.64466 R15 2.05840 0.00000 0.00000 0.00001 0.00001 2.05841 R16 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R17 2.09525 0.00000 -0.00001 0.00001 0.00000 2.09524 R18 2.09196 0.00001 0.00000 0.00003 0.00004 2.09200 R19 2.10314 0.00000 -0.00002 0.00001 -0.00002 2.10312 R20 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A1 1.91205 0.00000 -0.00001 -0.00001 -0.00001 1.91203 A2 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A3 1.77641 0.00000 0.00001 0.00003 0.00004 1.77645 A4 2.08408 0.00000 0.00002 0.00000 0.00002 2.08410 A5 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A6 2.09339 0.00000 -0.00001 -0.00002 -0.00002 2.09336 A7 2.09137 0.00000 0.00001 0.00001 0.00002 2.09139 A8 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A9 2.10690 0.00000 0.00002 -0.00003 -0.00001 2.10689 A10 2.08051 0.00000 -0.00002 0.00003 0.00001 2.08053 A11 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A12 2.10389 0.00000 -0.00002 0.00001 0.00000 2.10388 A13 2.09661 0.00001 0.00002 -0.00001 0.00001 2.09662 A14 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A15 2.09373 0.00000 0.00000 -0.00002 -0.00003 2.09371 A16 2.08983 0.00000 0.00001 0.00001 0.00002 2.08985 A17 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A18 2.09219 0.00000 0.00001 0.00002 0.00002 2.09221 A19 2.09285 0.00000 -0.00001 -0.00002 -0.00003 2.09282 A20 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A21 2.09518 0.00000 0.00000 0.00002 0.00003 2.09521 A22 2.09534 0.00000 -0.00001 -0.00002 -0.00003 2.09531 A23 1.90096 0.00000 0.00001 0.00004 0.00006 1.90102 A24 1.79468 0.00000 0.00000 0.00000 -0.00001 1.79468 A25 1.91534 0.00000 -0.00001 -0.00003 -0.00004 1.91530 A26 1.97786 0.00000 0.00001 0.00002 0.00003 1.97789 A27 1.96478 0.00000 -0.00001 -0.00002 -0.00002 1.96476 A28 1.90226 0.00000 0.00000 -0.00001 -0.00002 1.90224 A29 1.98117 0.00000 -0.00004 0.00002 -0.00002 1.98115 A30 1.89519 -0.00001 0.00000 -0.00006 -0.00006 1.89513 A31 1.87180 0.00000 0.00001 -0.00001 0.00000 1.87180 A32 1.91812 0.00000 0.00003 0.00003 0.00005 1.91817 A33 1.96180 0.00000 0.00002 0.00002 0.00004 1.96184 A34 1.82831 0.00000 -0.00001 -0.00001 -0.00002 1.82829 D1 1.43316 0.00000 0.00025 -0.00003 0.00022 1.43338 D2 -0.46584 0.00000 0.00025 -0.00004 0.00021 -0.46563 D3 -2.39849 0.00000 -0.00024 0.00013 -0.00011 -2.39860 D4 -0.25972 0.00000 -0.00023 0.00014 -0.00009 -0.25982 D5 1.70708 0.00000 -0.00024 0.00009 -0.00014 1.70693 D6 -0.41588 0.00000 -0.00024 0.00013 -0.00011 -0.41600 D7 1.72289 0.00000 -0.00023 0.00014 -0.00009 1.72279 D8 -2.59350 0.00000 -0.00024 0.00009 -0.00015 -2.59364 D9 1.10396 0.00000 -0.00010 -0.00006 -0.00017 1.10379 D10 -3.07642 0.00000 -0.00009 -0.00002 -0.00011 -3.07653 D11 -1.05413 0.00000 -0.00010 -0.00005 -0.00015 -1.05428 D12 -0.00046 0.00000 -0.00005 0.00000 -0.00005 -0.00051 D13 -3.10242 0.00000 -0.00007 -0.00001 -0.00008 -3.10250 D14 3.13894 0.00000 0.00001 -0.00010 -0.00009 3.13885 D15 0.03698 0.00000 -0.00002 -0.00011 -0.00013 0.03685 D16 0.01324 0.00000 0.00001 -0.00001 0.00000 0.01324 D17 -3.13427 0.00000 0.00001 -0.00005 -0.00003 -3.13430 D18 -3.12616 0.00000 -0.00004 0.00009 0.00005 -3.12611 D19 0.00951 0.00000 -0.00004 0.00006 0.00001 0.00953 D20 -0.01456 0.00000 0.00005 0.00000 0.00005 -0.01450 D21 3.09590 0.00000 0.00006 -0.00001 0.00005 3.09595 D22 3.08801 0.00000 0.00007 0.00001 0.00008 3.08809 D23 -0.08472 0.00000 0.00009 -0.00001 0.00008 -0.08464 D24 2.26218 0.00000 -0.00009 0.00010 0.00001 2.26219 D25 0.27622 0.00000 -0.00010 0.00006 -0.00003 0.27619 D26 -1.89261 0.00000 -0.00009 0.00008 -0.00001 -1.89263 D27 -0.84011 0.00000 -0.00011 0.00009 -0.00002 -0.84013 D28 -2.82607 0.00000 -0.00012 0.00006 -0.00007 -2.82614 D29 1.28828 0.00000 -0.00012 0.00007 -0.00005 1.28824 D30 0.01694 0.00000 -0.00001 0.00000 -0.00002 0.01692 D31 -3.13344 0.00000 -0.00007 0.00010 0.00004 -3.13341 D32 -3.09365 0.00000 -0.00002 0.00001 -0.00001 -3.09366 D33 0.03915 0.00000 -0.00008 0.00012 0.00004 0.03919 D34 0.70810 0.00000 0.00009 -0.00012 -0.00003 0.70807 D35 -1.41795 0.00000 0.00010 -0.00009 0.00002 -1.41794 D36 2.83640 0.00000 0.00009 -0.00010 -0.00001 2.83639 D37 -2.46489 0.00000 0.00011 -0.00014 -0.00003 -2.46492 D38 1.69225 0.00000 0.00011 -0.00010 0.00001 1.69226 D39 -0.33658 0.00000 0.00010 -0.00012 -0.00002 -0.33660 D40 -0.00430 0.00000 -0.00002 -0.00001 -0.00003 -0.00432 D41 3.13583 0.00000 -0.00004 0.00000 -0.00005 3.13579 D42 -3.13712 0.00000 0.00003 -0.00011 -0.00008 -3.13720 D43 0.00301 0.00000 0.00001 -0.00011 -0.00010 0.00291 D44 -0.01089 0.00000 0.00002 0.00001 0.00003 -0.01085 D45 3.13662 0.00000 0.00002 0.00005 0.00007 3.13669 D46 3.13217 0.00000 0.00004 0.00001 0.00005 3.13222 D47 -0.00351 0.00000 0.00004 0.00005 0.00009 -0.00342 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000306 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-5.488004D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.465 -DE/DX = 0.0 ! ! R2 R(1,3) 1.6792 -DE/DX = 0.0 ! ! R3 R(1,17) 1.8414 -DE/DX = 0.0 ! ! R4 R(3,14) 1.4328 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R6 R(4,9) 1.3961 -DE/DX = 0.0 ! ! R7 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4086 -DE/DX = 0.0 ! ! R9 R(5,14) 1.5023 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4054 -DE/DX = 0.0 ! ! R11 R(6,17) 1.4836 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3956 -DE/DX = 0.0 ! ! R13 R(7,11) 1.0884 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3995 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0893 -DE/DX = 0.0 ! ! R16 R(9,13) 1.0884 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1088 -DE/DX = 0.0 ! ! R18 R(14,16) 1.107 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1129 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1059 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.5521 -DE/DX = 0.0 ! ! A2 A(2,1,17) 103.24 -DE/DX = 0.0 ! ! A3 A(3,1,17) 101.781 -DE/DX = 0.0 ! ! A4 A(1,3,14) 119.409 -DE/DX = 0.0 ! ! A5 A(5,4,9) 120.2311 -DE/DX = 0.0 ! ! A6 A(5,4,10) 119.9423 -DE/DX = 0.0 ! ! A7 A(9,4,10) 119.8266 -DE/DX = 0.0 ! ! A8 A(4,5,6) 120.0405 -DE/DX = 0.0 ! ! A9 A(4,5,14) 120.7165 -DE/DX = 0.0 ! ! A10 A(6,5,14) 119.2046 -DE/DX = 0.0 ! ! A11 A(5,6,7) 119.3052 -DE/DX = 0.0 ! ! A12 A(5,6,17) 120.5438 -DE/DX = 0.0 ! ! A13 A(7,6,17) 120.1269 -DE/DX = 0.0 ! ! A14 A(6,7,8) 120.2978 -DE/DX = 0.0 ! ! A15 A(6,7,11) 119.962 -DE/DX = 0.0 ! ! A16 A(8,7,11) 119.7382 -DE/DX = 0.0 ! ! A17 A(7,8,9) 120.2149 -DE/DX = 0.0 ! ! A18 A(7,8,12) 119.8736 -DE/DX = 0.0 ! ! A19 A(9,8,12) 119.9115 -DE/DX = 0.0 ! ! A20 A(4,9,8) 119.9005 -DE/DX = 0.0 ! ! A21 A(4,9,13) 120.0448 -DE/DX = 0.0 ! ! A22 A(8,9,13) 120.0539 -DE/DX = 0.0 ! ! A23 A(3,14,5) 108.9169 -DE/DX = 0.0 ! ! A24 A(3,14,15) 102.8278 -DE/DX = 0.0 ! ! A25 A(3,14,16) 109.741 -DE/DX = 0.0 ! ! A26 A(5,14,15) 113.3231 -DE/DX = 0.0 ! ! A27 A(5,14,16) 112.5738 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.9913 -DE/DX = 0.0 ! ! A29 A(1,17,6) 113.5125 -DE/DX = 0.0 ! ! A30 A(1,17,18) 108.5863 -DE/DX = 0.0 ! ! A31 A(1,17,19) 107.2465 -DE/DX = 0.0 ! ! A32 A(6,17,18) 109.9 -DE/DX = 0.0 ! ! A33 A(6,17,19) 112.4028 -DE/DX = 0.0 ! ! A34 A(18,17,19) 104.7547 -DE/DX = 0.0 ! ! D1 D(2,1,3,14) 82.1143 -DE/DX = 0.0 ! ! D2 D(17,1,3,14) -26.6905 -DE/DX = 0.0 ! ! D3 D(2,1,17,6) -137.4236 -DE/DX = 0.0 ! ! D4 D(2,1,17,18) -14.8811 -DE/DX = 0.0 ! ! D5 D(2,1,17,19) 97.8084 -DE/DX = 0.0 ! ! D6 D(3,1,17,6) -23.8284 -DE/DX = 0.0 ! ! D7 D(3,1,17,18) 98.7141 -DE/DX = 0.0 ! ! D8 D(3,1,17,19) -148.5963 -DE/DX = 0.0 ! ! D9 D(1,3,14,5) 63.2523 -DE/DX = 0.0 ! ! D10 D(1,3,14,15) -176.2657 -DE/DX = 0.0 ! ! D11 D(1,3,14,16) -60.3972 -DE/DX = 0.0 ! ! D12 D(9,4,5,6) -0.0263 -DE/DX = 0.0 ! ! D13 D(9,4,5,14) -177.7557 -DE/DX = 0.0 ! ! D14 D(10,4,5,6) 179.848 -DE/DX = 0.0 ! ! D15 D(10,4,5,14) 2.1187 -DE/DX = 0.0 ! ! D16 D(5,4,9,8) 0.7586 -DE/DX = 0.0 ! ! D17 D(5,4,9,13) -179.5803 -DE/DX = 0.0 ! ! D18 D(10,4,9,8) -179.116 -DE/DX = 0.0 ! ! D19 D(10,4,9,13) 0.5451 -DE/DX = 0.0 ! ! D20 D(4,5,6,7) -0.8339 -DE/DX = 0.0 ! ! D21 D(4,5,6,17) 177.3821 -DE/DX = 0.0 ! ! D22 D(14,5,6,7) 176.9297 -DE/DX = 0.0 ! ! D23 D(14,5,6,17) -4.8542 -DE/DX = 0.0 ! ! D24 D(4,5,14,3) 129.6133 -DE/DX = 0.0 ! ! D25 D(4,5,14,15) 15.8262 -DE/DX = 0.0 ! ! D26 D(4,5,14,16) -108.4388 -DE/DX = 0.0 ! ! D27 D(6,5,14,3) -48.1349 -DE/DX = 0.0 ! ! D28 D(6,5,14,15) -161.9219 -DE/DX = 0.0 ! ! D29 D(6,5,14,16) 73.8131 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) 0.9705 -DE/DX = 0.0 ! ! D31 D(5,6,7,11) -179.5331 -DE/DX = 0.0 ! ! D32 D(17,6,7,8) -177.2532 -DE/DX = 0.0 ! ! D33 D(17,6,7,11) 2.2433 -DE/DX = 0.0 ! ! D34 D(5,6,17,1) 40.571 -DE/DX = 0.0 ! ! D35 D(5,6,17,18) -81.2426 -DE/DX = 0.0 ! ! D36 D(5,6,17,19) 162.5137 -DE/DX = 0.0 ! ! D37 D(7,6,17,1) -141.2276 -DE/DX = 0.0 ! ! D38 D(7,6,17,18) 96.9588 -DE/DX = 0.0 ! ! D39 D(7,6,17,19) -19.2849 -DE/DX = 0.0 ! ! D40 D(6,7,8,9) -0.2461 -DE/DX = 0.0 ! ! D41 D(6,7,8,12) 179.6701 -DE/DX = 0.0 ! ! D42 D(11,7,8,9) -179.7437 -DE/DX = 0.0 ! ! D43 D(11,7,8,12) 0.1725 -DE/DX = 0.0 ! ! D44 D(7,8,9,4) -0.6237 -DE/DX = 0.0 ! ! D45 D(7,8,9,13) 179.7152 -DE/DX = 0.0 ! ! D46 D(12,8,9,4) 179.4601 -DE/DX = 0.0 ! ! D47 D(12,8,9,13) -0.2009 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.061569 -0.259356 -0.386609 2 8 0 -3.111054 -0.173513 0.631914 3 8 0 -1.335221 1.243054 -0.573092 4 6 0 2.156054 1.206910 0.037753 5 6 0 0.857412 0.711223 0.211012 6 6 0 0.627891 -0.678511 0.215740 7 6 0 1.710182 -1.555107 0.027680 8 6 0 3.001432 -1.053365 -0.141499 9 6 0 3.227459 0.327685 -0.130247 10 1 0 2.331410 2.282185 0.031881 11 1 0 1.543846 -2.630668 0.021801 12 1 0 3.836004 -1.739230 -0.281370 13 1 0 4.236239 0.715998 -0.257800 14 6 0 -0.310081 1.647424 0.342569 15 1 0 -0.082108 2.682061 0.015619 16 1 0 -0.717801 1.676308 1.371365 17 6 0 -0.733495 -1.217035 0.455944 18 1 0 -0.946859 -1.234127 1.548097 19 1 0 -0.833272 -2.270003 0.132961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.464983 0.000000 3 O 1.679164 2.571436 0.000000 4 C 4.485350 5.477319 3.544495 0.000000 5 C 3.133628 4.087620 2.388578 1.400784 0.000000 6 C 2.787778 3.795778 2.858055 2.433470 1.408568 7 C 4.009577 5.051556 4.179128 2.797792 2.428390 8 C 5.130741 6.223727 4.926091 2.419843 2.799081 9 C 5.327678 6.403813 4.674619 1.396127 2.425012 10 H 5.092428 6.000908 3.858752 1.089495 2.161638 11 H 4.334621 5.298862 4.862988 3.886137 3.416904 12 H 6.081321 7.179635 5.976679 3.406437 3.888338 13 H 6.374190 7.454229 5.605209 2.157665 3.411200 14 C 2.689836 3.353353 1.432782 2.523646 1.502271 15 H 3.568191 4.208163 1.996901 2.680658 2.192049 16 H 2.939895 3.113885 2.085625 3.202796 2.181537 17 C 1.841419 2.602439 2.733684 3.794718 2.511803 18 H 2.436359 2.578378 3.284311 4.227041 2.971124 19 H 2.412751 3.135684 3.618292 4.586291 3.428151 6 7 8 9 10 6 C 0.000000 7 C 1.405397 0.000000 8 C 2.429369 1.395597 0.000000 9 C 2.808895 2.423215 1.399469 0.000000 10 H 3.420746 3.887255 3.406594 2.156214 0.000000 11 H 2.165065 1.088364 2.153859 3.407275 4.975589 12 H 3.415294 2.156045 1.089259 2.159931 4.305080 13 H 3.897316 3.408868 2.160769 1.088437 2.482989 14 C 2.511145 3.799582 4.300547 3.805188 2.734397 15 H 3.440580 4.600656 4.846268 4.064185 2.446474 16 H 2.948140 4.259417 4.855158 4.431557 3.385113 17 C 1.483603 2.503849 3.785948 4.291728 4.670975 18 H 2.136288 3.078079 4.298420 4.762460 5.040874 19 H 2.162105 2.644111 4.032430 4.827711 5.545074 11 12 13 14 15 11 H 0.000000 12 H 2.478016 0.000000 13 H 4.304339 2.487748 0.000000 14 C 4.673544 5.389689 4.679426 0.000000 15 H 5.555975 5.915033 4.752713 1.108757 0.000000 16 H 5.048407 5.927442 5.302725 1.107019 1.803800 17 C 2.715349 4.657965 5.379991 2.897802 3.977580 18 H 3.237827 5.145664 5.824841 3.187808 4.293346 19 H 2.406891 4.717576 5.896511 3.957764 5.010086 16 17 18 19 16 H 0.000000 17 C 3.034745 0.000000 18 H 2.924779 1.112932 0.000000 19 H 4.137674 1.105900 1.757428 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 16 0 -2.087369 -0.325065 -0.473042 2 8 0 -3.157665 -0.325123 0.527278 3 8 0 -1.418140 1.211264 -0.579901 4 6 0 2.060203 1.284342 0.097763 5 6 0 0.779400 0.731273 0.223673 6 6 0 0.605322 -0.665209 0.163689 7 6 0 1.724863 -1.489828 -0.040693 8 6 0 2.997966 -0.931182 -0.162412 9 6 0 3.168611 0.455790 -0.086912 10 1 0 2.192703 2.364848 0.141917 11 1 0 1.601598 -2.569751 -0.096420 12 1 0 3.861564 -1.577177 -0.315304 13 1 0 4.163277 0.888362 -0.177551 14 6 0 -0.426614 1.614561 0.372511 15 1 0 -0.234129 2.670691 0.095233 16 1 0 -0.853677 1.582200 1.393324 17 6 0 -0.737669 -1.266434 0.353372 18 1 0 -0.969879 -1.339908 1.439326 19 1 0 -0.789611 -2.307245 -0.016803 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255106 0.6885918 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 S 1S 0.57416 -0.15251 -0.08846 0.02184 0.06609 2 1PX -0.05118 0.11357 0.18567 0.14058 0.07117 3 1PY 0.06733 0.00452 0.12772 -0.09946 0.12193 4 1PZ 0.23574 -0.07904 -0.09888 -0.00696 -0.05454 5 1D 0 -0.00365 -0.00591 -0.01743 -0.00588 -0.01520 6 1D+1 -0.04776 0.02847 0.03678 0.02840 0.00842 7 1D-1 -0.00690 0.00252 0.00420 -0.00692 -0.00313 8 1D+2 0.02412 -0.01125 -0.02690 -0.00096 -0.02387 9 1D-2 0.00737 -0.00014 0.01541 -0.01637 0.01551 10 2 O 1S 0.47022 -0.24422 -0.33622 -0.18700 -0.13306 11 1PX 0.21760 -0.08185 -0.08829 -0.02089 -0.01675 12 1PY 0.00873 0.00107 0.02105 -0.02018 0.02143 13 1PZ -0.16647 0.07857 0.09285 0.04593 0.01481 14 3 O 1S 0.32452 0.07905 0.59707 -0.20640 0.41898 15 1PX 0.00070 0.07350 0.13742 -0.01271 -0.07839 16 1PY -0.12125 0.02229 -0.00705 -0.02891 -0.08756 17 1PZ 0.09595 0.03306 0.14164 -0.03830 -0.01340 18 4 C 1S 0.04611 0.33291 -0.10999 -0.30109 -0.25340 19 1PX -0.02294 -0.03504 -0.06221 -0.06709 0.15213 20 1PY -0.01834 -0.11933 0.06336 0.03182 -0.03079 21 1PZ 0.00045 -0.00343 0.00728 0.01175 -0.02354 22 5 C 1S 0.13614 0.38616 0.06610 -0.01073 -0.39829 23 1PX -0.04638 0.06548 -0.14802 -0.11089 0.00912 24 1PY -0.02673 -0.06333 0.06624 -0.16875 -0.10191 25 1PZ -0.00316 -0.01562 0.00183 0.01146 -0.01945 26 6 C 1S 0.15802 0.36638 -0.05445 0.40559 -0.04528 27 1PX -0.04853 0.09682 -0.08981 -0.10180 0.07738 28 1PY 0.02178 0.06030 0.05207 -0.11167 -0.16548 29 1PZ 0.00246 -0.00854 0.00771 0.01290 -0.02785 30 7 C 1S 0.05811 0.32380 -0.18362 0.18947 0.29214 31 1PX -0.02542 0.00043 -0.03879 -0.16876 0.10617 32 1PY 0.02357 0.12510 -0.04904 -0.00470 0.00591 33 1PZ 0.00426 0.00907 -0.00015 0.02323 -0.01416 34 8 C 1S 0.02882 0.30696 -0.21955 -0.15098 0.36053 35 1PX -0.01699 -0.09889 0.04656 -0.06042 -0.04430 36 1PY 0.00712 0.06950 -0.03946 -0.11449 -0.02415 37 1PZ 0.00255 0.01734 -0.00894 0.00023 0.00383 38 9 C 1S 0.02687 0.30639 -0.20262 -0.33282 0.12036 39 1PX -0.01673 -0.11472 0.04470 0.04997 0.05323 40 1PY -0.00481 -0.04468 0.04223 -0.01897 -0.15163 41 1PZ 0.00146 0.01057 -0.00320 -0.00641 -0.01722 42 10 H 1S 0.01369 0.09940 -0.02195 -0.12625 -0.12386 43 11 H 1S 0.01996 0.09407 -0.05956 0.10091 0.12471 44 12 H 1S 0.00604 0.08676 -0.07203 -0.05849 0.15378 45 13 H 1S 0.00539 0.08615 -0.06563 -0.13327 0.04946 46 14 C 1S 0.16115 0.18107 0.35702 -0.09944 -0.26645 47 1PX -0.04582 0.04946 -0.10908 0.02859 -0.18794 48 1PY -0.07158 -0.04999 -0.06430 -0.03239 0.00293 49 1PZ -0.03868 -0.02531 -0.10943 0.04078 -0.06858 50 15 H 1S 0.04343 0.06846 0.13035 -0.06315 -0.12685 51 16 H 1S 0.07074 0.06272 0.13007 -0.02908 -0.11221 52 17 C 1S 0.23192 0.08726 -0.01225 0.44145 -0.02785 53 1PX -0.04991 0.09982 0.01381 0.11243 -0.00170 54 1PY 0.07261 0.02397 0.02893 0.01407 -0.02587 55 1PZ -0.02522 -0.00377 -0.00257 -0.01310 -0.01614 56 18 H 1S 0.09760 0.02876 -0.01008 0.17638 -0.02083 57 19 H 1S 0.07888 0.03200 -0.02007 0.19529 0.00351 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 1 1 S 1S -0.20951 0.00603 0.35366 0.19690 0.25819 2 1PX -0.19608 0.07566 0.12614 0.06251 -0.00119 3 1PY -0.01402 -0.17736 0.06909 -0.03581 0.08578 4 1PZ 0.04182 0.06670 -0.04773 -0.01061 -0.03128 5 1D 0 0.01993 0.00823 -0.01536 -0.00483 -0.00505 6 1D+1 -0.03287 0.02206 0.01751 0.01247 -0.00231 7 1D-1 0.01441 -0.00148 -0.00643 -0.00708 0.01451 8 1D+2 0.02437 0.01440 -0.01969 -0.01308 -0.00417 9 1D-2 0.00108 -0.02689 0.01249 -0.00624 0.01045 10 2 O 1S 0.31410 -0.07832 -0.33252 -0.20447 -0.23219 11 1PX -0.00810 0.01852 0.07707 0.05532 0.09312 12 1PY 0.00212 -0.04313 0.02072 -0.01353 0.04740 13 1PZ -0.02554 0.02753 -0.05329 -0.03203 -0.10493 14 3 O 1S -0.08163 -0.24104 -0.18901 -0.03718 -0.21664 15 1PX 0.12558 0.14561 -0.12041 -0.04654 -0.07213 16 1PY 0.17251 0.12111 -0.27938 -0.04139 -0.12831 17 1PZ 0.09065 0.11306 -0.06065 -0.01224 0.11145 18 4 C 1S -0.28703 -0.14616 -0.15195 0.30060 -0.08856 19 1PX -0.13717 0.12515 -0.20322 -0.07312 0.25778 20 1PY 0.02349 0.02716 -0.04598 0.17446 -0.01066 21 1PZ 0.01765 -0.01254 0.02571 0.01944 -0.02302 22 5 C 1S 0.05679 -0.17343 0.25410 -0.09598 -0.17862 23 1PX -0.13363 -0.18471 -0.06768 0.15519 -0.13892 24 1PY 0.02205 0.13585 -0.00429 0.31348 -0.07398 25 1PZ 0.01783 0.03739 0.02035 -0.00035 0.03975 26 6 C 1S 0.03803 -0.19599 -0.10110 -0.27454 0.12797 27 1PX 0.16202 -0.19738 -0.00123 0.07479 0.12841 28 1PY -0.00850 -0.07618 0.25827 -0.21599 -0.11418 29 1PZ -0.01760 0.03067 -0.00463 -0.03356 -0.04564 30 7 C 1S 0.32380 -0.12603 -0.09551 0.30201 0.15642 31 1PX 0.07453 0.14318 0.21458 0.09923 -0.21975 32 1PY -0.00019 -0.05843 0.04707 -0.17917 0.00725 33 1PZ -0.00821 -0.02001 -0.03031 -0.02775 0.02228 34 8 C 1S 0.17634 0.28053 0.23753 -0.01768 -0.21940 35 1PX -0.10662 0.14617 0.04371 -0.16227 -0.08420 36 1PY -0.16705 0.07093 -0.06228 -0.24047 0.11834 37 1PZ 0.00230 -0.01267 -0.01122 0.00258 0.01728 38 9 C 1S -0.28157 0.24812 -0.14404 -0.21355 0.20145 39 1PX 0.03765 0.12613 0.02549 -0.12817 0.07094 40 1PY -0.14867 -0.12475 -0.20586 0.14110 0.16126 41 1PZ -0.01416 -0.02348 -0.01596 0.02449 0.00485 42 10 H 1S -0.12456 -0.03937 -0.11005 0.23383 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4 C 1S 1.10612 19 1PX 0.96976 20 1PY 1.06337 21 1PZ 0.98584 22 5 C 1S 1.10263 23 1PX 0.97785 24 1PY 0.98107 25 1PZ 1.03889 26 6 C 1S 1.07995 27 1PX 0.91869 28 1PY 0.94566 29 1PZ 0.96000 30 7 C 1S 1.10880 31 1PX 0.98439 32 1PY 1.07204 33 1PZ 1.04234 34 8 C 1S 1.10525 35 1PX 1.02440 36 1PY 1.00303 37 1PZ 0.97848 38 9 C 1S 1.10529 39 1PX 1.05163 40 1PY 0.99162 41 1PZ 1.01818 42 10 H 1S 0.85109 43 11 H 1S 0.84641 44 12 H 1S 0.85412 45 13 H 1S 0.84914 46 14 C 1S 1.09790 47 1PX 0.88610 48 1PY 1.04868 49 1PZ 0.98805 50 15 H 1S 0.84542 51 16 H 1S 0.86160 52 17 C 1S 1.13563 53 1PX 1.09588 54 1PY 1.17209 55 1PZ 1.20833 56 18 H 1S 0.79084 57 19 H 1S 0.81136 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.779661 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.703598 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.558790 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125093 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.100437 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.904300 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 4.207576 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.111162 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.166730 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851093 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.846410 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854125 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.020730 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845418 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861600 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.611935 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 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.811360 Mulliken charges: 1 1 S 1.220339 2 O -0.703598 3 O -0.558790 4 C -0.125093 5 C -0.100437 6 C 0.095700 7 C -0.207576 8 C -0.111162 9 C -0.166730 10 H 0.148907 11 H 0.153590 12 H 0.145875 13 H 0.150860 14 C -0.020730 15 H 0.154582 16 H 0.138400 17 C -0.611935 18 H 0.209158 19 H 0.188640 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.220339 2 O -0.703598 3 O -0.558790 4 C 0.023814 5 C -0.100437 6 C 0.095700 7 C -0.053985 8 C 0.034713 9 C -0.015870 14 C 0.272252 17 C -0.214137 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030282372D+02 E-N=-6.104234681621D+02 KE=-3.436857091054D+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 -0.209494 51 V 0.213650 -0.151602 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=-3.436857091054D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C8H8O2S1|LH3115|20-Feb-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|S,-2.0615687989,-0.2593558865,-0.3 86609054|O,-3.1110535093,-0.1735127701,0.631913695|O,-1.3352211901,1.2 43053964,-0.573092339|C,2.1560541466,1.2069102045,0.0377526323|C,0.857 4119103,0.7112232532,0.211012387|C,0.6278906735,-0.678510927,0.2157396 48|C,1.7101823009,-1.5551066267,0.0276798587|C,3.0014316349,-1.0533649 717,-0.1414993971|C,3.2274587023,0.3276845552,-0.1302469497|H,2.331409 7955,2.2821849692,0.0318806075|H,1.5438460489,-2.6306684546,0.02180073 01|H,3.8360037819,-1.7392303862,-0.2813699202|H,4.2362391922,0.7159979 352,-0.2578004961|C,-0.3100814347,1.6474237799,0.3425694069|H,-0.08210 79314,2.6820610546,0.0156186177|H,-0.7178009338,1.6763078537,1.3713652 066|C,-0.7334948172,-1.2170350514,0.4559435787|H,-0.9468594993,-1.2341 271586,1.5480974932|H,-0.8332720724,-2.2700033365,0.1329612944||Versio n=EM64W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=6.750e-009|RMSF=8.785e -006|Dipole=1.5400933,-0.4386936,-0.339318|PG=C01 [X(C8H8O2S1)]||@ THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 11:35:45 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_productopt_test1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-2.0615687989,-0.2593558865,-0.386609054 O,0,-3.1110535093,-0.1735127701,0.631913695 O,0,-1.3352211901,1.243053964,-0.573092339 C,0,2.1560541466,1.2069102045,0.0377526323 C,0,0.8574119103,0.7112232532,0.211012387 C,0,0.6278906735,-0.678510927,0.215739648 C,0,1.7101823009,-1.5551066267,0.0276798587 C,0,3.0014316349,-1.0533649717,-0.1414993971 C,0,3.2274587023,0.3276845552,-0.1302469497 H,0,2.3314097955,2.2821849692,0.0318806075 H,0,1.5438460489,-2.6306684546,0.0218007301 H,0,3.8360037819,-1.7392303862,-0.2813699202 H,0,4.2362391922,0.7159979352,-0.2578004961 C,0,-0.3100814347,1.6474237799,0.3425694069 H,0,-0.0821079314,2.6820610546,0.0156186177 H,0,-0.7178009338,1.6763078537,1.3713652066 C,0,-0.7334948172,-1.2170350514,0.4559435787 H,0,-0.9468594993,-1.2341271586,1.5480974932 H,0,-0.8332720724,-2.2700033365,0.1329612944 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.465 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.6792 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.8414 calculate D2E/DX2 analytically ! ! R4 R(3,14) 1.4328 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R6 R(4,9) 1.3961 calculate D2E/DX2 analytically ! ! R7 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4086 calculate D2E/DX2 analytically ! ! R9 R(5,14) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4054 calculate D2E/DX2 analytically ! ! R11 R(6,17) 1.4836 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.3956 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.0884 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.3995 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0893 calculate D2E/DX2 analytically ! ! R16 R(9,13) 1.0884 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1088 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.107 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1129 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1059 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.5521 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 103.24 calculate D2E/DX2 analytically ! ! A3 A(3,1,17) 101.781 calculate D2E/DX2 analytically ! ! A4 A(1,3,14) 119.409 calculate D2E/DX2 analytically ! ! A5 A(5,4,9) 120.2311 calculate D2E/DX2 analytically ! ! A6 A(5,4,10) 119.9423 calculate D2E/DX2 analytically ! ! A7 A(9,4,10) 119.8266 calculate D2E/DX2 analytically ! ! A8 A(4,5,6) 120.0405 calculate D2E/DX2 analytically ! ! A9 A(4,5,14) 120.7165 calculate D2E/DX2 analytically ! ! A10 A(6,5,14) 119.2046 calculate D2E/DX2 analytically ! ! A11 A(5,6,7) 119.3052 calculate D2E/DX2 analytically ! ! A12 A(5,6,17) 120.5438 calculate D2E/DX2 analytically ! ! A13 A(7,6,17) 120.1269 calculate D2E/DX2 analytically ! ! A14 A(6,7,8) 120.2978 calculate D2E/DX2 analytically ! ! A15 A(6,7,11) 119.962 calculate D2E/DX2 analytically ! ! A16 A(8,7,11) 119.7382 calculate D2E/DX2 analytically ! ! A17 A(7,8,9) 120.2149 calculate D2E/DX2 analytically ! ! A18 A(7,8,12) 119.8736 calculate D2E/DX2 analytically ! ! A19 A(9,8,12) 119.9115 calculate D2E/DX2 analytically ! ! A20 A(4,9,8) 119.9005 calculate D2E/DX2 analytically ! ! A21 A(4,9,13) 120.0448 calculate D2E/DX2 analytically ! ! A22 A(8,9,13) 120.0539 calculate D2E/DX2 analytically ! ! A23 A(3,14,5) 108.9169 calculate D2E/DX2 analytically ! ! A24 A(3,14,15) 102.8278 calculate D2E/DX2 analytically ! ! A25 A(3,14,16) 109.741 calculate D2E/DX2 analytically ! ! A26 A(5,14,15) 113.3231 calculate D2E/DX2 analytically ! ! A27 A(5,14,16) 112.5738 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 108.9913 calculate D2E/DX2 analytically ! ! A29 A(1,17,6) 113.5125 calculate D2E/DX2 analytically ! ! A30 A(1,17,18) 108.5863 calculate D2E/DX2 analytically ! ! A31 A(1,17,19) 107.2465 calculate D2E/DX2 analytically ! ! A32 A(6,17,18) 109.9 calculate D2E/DX2 analytically ! ! A33 A(6,17,19) 112.4028 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 104.7547 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,14) 82.1143 calculate D2E/DX2 analytically ! ! D2 D(17,1,3,14) -26.6905 calculate D2E/DX2 analytically ! ! D3 D(2,1,17,6) -137.4236 calculate D2E/DX2 analytically ! ! D4 D(2,1,17,18) -14.8811 calculate D2E/DX2 analytically ! ! D5 D(2,1,17,19) 97.8084 calculate D2E/DX2 analytically ! ! D6 D(3,1,17,6) -23.8284 calculate D2E/DX2 analytically ! ! D7 D(3,1,17,18) 98.7141 calculate D2E/DX2 analytically ! ! D8 D(3,1,17,19) -148.5963 calculate D2E/DX2 analytically ! ! D9 D(1,3,14,5) 63.2523 calculate D2E/DX2 analytically ! ! D10 D(1,3,14,15) -176.2657 calculate D2E/DX2 analytically ! ! D11 D(1,3,14,16) -60.3972 calculate D2E/DX2 analytically ! ! D12 D(9,4,5,6) -0.0263 calculate D2E/DX2 analytically ! ! D13 D(9,4,5,14) -177.7557 calculate D2E/DX2 analytically ! ! D14 D(10,4,5,6) 179.848 calculate D2E/DX2 analytically ! ! D15 D(10,4,5,14) 2.1187 calculate D2E/DX2 analytically ! ! D16 D(5,4,9,8) 0.7586 calculate D2E/DX2 analytically ! ! D17 D(5,4,9,13) -179.5803 calculate D2E/DX2 analytically ! ! D18 D(10,4,9,8) -179.116 calculate D2E/DX2 analytically ! ! D19 D(10,4,9,13) 0.5451 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,7) -0.8339 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,17) 177.3821 calculate D2E/DX2 analytically ! ! D22 D(14,5,6,7) 176.9297 calculate D2E/DX2 analytically ! ! D23 D(14,5,6,17) -4.8542 calculate D2E/DX2 analytically ! ! D24 D(4,5,14,3) 129.6133 calculate D2E/DX2 analytically ! ! D25 D(4,5,14,15) 15.8262 calculate D2E/DX2 analytically ! ! D26 D(4,5,14,16) -108.4388 calculate D2E/DX2 analytically ! ! D27 D(6,5,14,3) -48.1349 calculate D2E/DX2 analytically ! ! D28 D(6,5,14,15) -161.9219 calculate D2E/DX2 analytically ! ! D29 D(6,5,14,16) 73.8131 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,8) 0.9705 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,11) -179.5331 calculate D2E/DX2 analytically ! ! D32 D(17,6,7,8) -177.2532 calculate D2E/DX2 analytically ! ! D33 D(17,6,7,11) 2.2433 calculate D2E/DX2 analytically ! ! D34 D(5,6,17,1) 40.571 calculate D2E/DX2 analytically ! ! D35 D(5,6,17,18) -81.2426 calculate D2E/DX2 analytically ! ! D36 D(5,6,17,19) 162.5137 calculate D2E/DX2 analytically ! ! D37 D(7,6,17,1) -141.2276 calculate D2E/DX2 analytically ! ! D38 D(7,6,17,18) 96.9588 calculate D2E/DX2 analytically ! ! D39 D(7,6,17,19) -19.2849 calculate D2E/DX2 analytically ! ! D40 D(6,7,8,9) -0.2461 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,12) 179.6701 calculate D2E/DX2 analytically ! ! D42 D(11,7,8,9) -179.7437 calculate D2E/DX2 analytically ! ! D43 D(11,7,8,12) 0.1725 calculate D2E/DX2 analytically ! ! D44 D(7,8,9,4) -0.6237 calculate D2E/DX2 analytically ! ! D45 D(7,8,9,13) 179.7152 calculate D2E/DX2 analytically ! ! D46 D(12,8,9,4) 179.4601 calculate D2E/DX2 analytically ! ! D47 D(12,8,9,13) -0.2009 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 16 0 -2.061569 -0.259356 -0.386609 2 8 0 -3.111054 -0.173513 0.631914 3 8 0 -1.335221 1.243054 -0.573092 4 6 0 2.156054 1.206910 0.037753 5 6 0 0.857412 0.711223 0.211012 6 6 0 0.627891 -0.678511 0.215740 7 6 0 1.710182 -1.555107 0.027680 8 6 0 3.001432 -1.053365 -0.141499 9 6 0 3.227459 0.327685 -0.130247 10 1 0 2.331410 2.282185 0.031881 11 1 0 1.543846 -2.630668 0.021801 12 1 0 3.836004 -1.739230 -0.281370 13 1 0 4.236239 0.715998 -0.257800 14 6 0 -0.310081 1.647424 0.342569 15 1 0 -0.082108 2.682061 0.015619 16 1 0 -0.717801 1.676308 1.371365 17 6 0 -0.733495 -1.217035 0.455944 18 1 0 -0.946859 -1.234127 1.548097 19 1 0 -0.833272 -2.270003 0.132961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.464983 0.000000 3 O 1.679164 2.571436 0.000000 4 C 4.485350 5.477319 3.544495 0.000000 5 C 3.133628 4.087620 2.388578 1.400784 0.000000 6 C 2.787778 3.795778 2.858055 2.433470 1.408568 7 C 4.009577 5.051556 4.179128 2.797792 2.428390 8 C 5.130741 6.223727 4.926091 2.419843 2.799081 9 C 5.327678 6.403813 4.674619 1.396127 2.425012 10 H 5.092428 6.000908 3.858752 1.089495 2.161638 11 H 4.334621 5.298862 4.862988 3.886137 3.416904 12 H 6.081321 7.179635 5.976679 3.406437 3.888338 13 H 6.374190 7.454229 5.605209 2.157665 3.411200 14 C 2.689836 3.353353 1.432782 2.523646 1.502271 15 H 3.568191 4.208163 1.996901 2.680658 2.192049 16 H 2.939895 3.113885 2.085625 3.202796 2.181537 17 C 1.841419 2.602439 2.733684 3.794718 2.511803 18 H 2.436359 2.578378 3.284311 4.227041 2.971124 19 H 2.412751 3.135684 3.618292 4.586291 3.428151 6 7 8 9 10 6 C 0.000000 7 C 1.405397 0.000000 8 C 2.429369 1.395597 0.000000 9 C 2.808895 2.423215 1.399469 0.000000 10 H 3.420746 3.887255 3.406594 2.156214 0.000000 11 H 2.165065 1.088364 2.153859 3.407275 4.975589 12 H 3.415294 2.156045 1.089259 2.159931 4.305080 13 H 3.897316 3.408868 2.160769 1.088437 2.482989 14 C 2.511145 3.799582 4.300547 3.805188 2.734397 15 H 3.440580 4.600656 4.846268 4.064185 2.446474 16 H 2.948140 4.259417 4.855158 4.431557 3.385113 17 C 1.483603 2.503849 3.785948 4.291728 4.670975 18 H 2.136288 3.078079 4.298420 4.762460 5.040874 19 H 2.162105 2.644111 4.032430 4.827711 5.545074 11 12 13 14 15 11 H 0.000000 12 H 2.478016 0.000000 13 H 4.304339 2.487748 0.000000 14 C 4.673544 5.389689 4.679426 0.000000 15 H 5.555975 5.915033 4.752713 1.108757 0.000000 16 H 5.048407 5.927442 5.302725 1.107019 1.803800 17 C 2.715349 4.657965 5.379991 2.897802 3.977580 18 H 3.237827 5.145664 5.824841 3.187808 4.293346 19 H 2.406891 4.717576 5.896511 3.957764 5.010086 16 17 18 19 16 H 0.000000 17 C 3.034745 0.000000 18 H 2.924779 1.112932 0.000000 19 H 4.137674 1.105900 1.757428 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 16 0 -2.087369 -0.325065 -0.473042 2 8 0 -3.157665 -0.325123 0.527278 3 8 0 -1.418140 1.211264 -0.579901 4 6 0 2.060203 1.284342 0.097763 5 6 0 0.779400 0.731273 0.223673 6 6 0 0.605322 -0.665209 0.163689 7 6 0 1.724863 -1.489828 -0.040693 8 6 0 2.997966 -0.931182 -0.162412 9 6 0 3.168611 0.455790 -0.086912 10 1 0 2.192703 2.364848 0.141917 11 1 0 1.601598 -2.569751 -0.096420 12 1 0 3.861564 -1.577177 -0.315304 13 1 0 4.163277 0.888362 -0.177551 14 6 0 -0.426614 1.614561 0.372511 15 1 0 -0.234129 2.670691 0.095233 16 1 0 -0.853677 1.582200 1.393324 17 6 0 -0.737669 -1.266434 0.353372 18 1 0 -0.969879 -1.339908 1.439326 19 1 0 -0.789611 -2.307245 -0.016803 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255106 0.6885918 0.5673345 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 -3.944555088837 -0.614283160073 -0.893920747818 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 O2 Shell 2 SP 6 bf 10 - 13 -5.967122965001 -0.614394126204 0.996410468959 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 O3 Shell 3 SP 6 bf 14 - 17 -2.679896177528 2.288957647968 -1.095854769600 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 C4 Shell 4 SP 6 bf 18 - 21 3.893220212877 2.427054828022 0.184744408648 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 22 - 25 1.472852342669 1.381906170442 0.422680083939 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 26 - 29 1.143892354136 -1.257062539067 0.309328026633 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 C7 Shell 7 SP 6 bf 30 - 33 3.259519419357 -2.815366049470 -0.076898982947 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 34 - 37 5.665335424636 -1.759679487648 -0.306913452252 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 C9 Shell 9 SP 6 bf 38 - 41 5.987806373261 0.861318855752 -0.164239480975 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 H10 Shell 10 S 6 bf 42 - 42 4.143608841858 4.468915965772 0.268184633447 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 H11 Shell 11 S 6 bf 43 - 43 3.026581419398 -4.856126561067 -0.182206758977 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 H12 Shell 12 S 6 bf 44 - 44 7.297298397177 -2.980432316134 -0.595837538520 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 45 - 45 7.867453479869 1.678761493443 -0.335522628020 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 C14 Shell 14 SP 6 bf 46 - 49 -0.806182770113 3.051079006739 0.703944012780 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 H15 Shell 15 S 6 bf 50 - 50 -0.442439235216 5.046874356318 0.179963817913 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -1.613215928912 2.989925201830 2.633001542821 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 C17 Shell 17 SP 6 bf 52 - 55 -1.393993285473 -2.393213419242 0.667776080018 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 H18 Shell 18 S 6 bf 56 - 56 -1.832805033950 -2.532058628493 2.719932795788 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.492147806707 -4.360061317773 -0.031753669299 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 341.1030282372 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_productopt_test1.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) = -0.789677986597E-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 S 1S 0.57416 -0.15251 -0.08846 0.02184 0.06609 2 1PX -0.05118 0.11357 0.18567 0.14058 0.07117 3 1PY 0.06733 0.00452 0.12772 -0.09946 0.12193 4 1PZ 0.23574 -0.07904 -0.09888 -0.00696 -0.05454 5 1D 0 -0.00365 -0.00591 -0.01743 -0.00588 -0.01520 6 1D+1 -0.04776 0.02847 0.03678 0.02840 0.00842 7 1D-1 -0.00690 0.00252 0.00420 -0.00692 -0.00313 8 1D+2 0.02412 -0.01125 -0.02690 -0.00096 -0.02387 9 1D-2 0.00737 -0.00014 0.01541 -0.01637 0.01551 10 2 O 1S 0.47022 -0.24422 -0.33622 -0.18700 -0.13306 11 1PX 0.21760 -0.08185 -0.08829 -0.02089 -0.01675 12 1PY 0.00873 0.00107 0.02105 -0.02018 0.02143 13 1PZ -0.16647 0.07857 0.09285 0.04593 0.01481 14 3 O 1S 0.32452 0.07905 0.59707 -0.20640 0.41898 15 1PX 0.00070 0.07350 0.13742 -0.01271 -0.07839 16 1PY -0.12125 0.02229 -0.00705 -0.02891 -0.08756 17 1PZ 0.09595 0.03306 0.14164 -0.03830 -0.01340 18 4 C 1S 0.04611 0.33291 -0.10999 -0.30109 -0.25340 19 1PX -0.02294 -0.03504 -0.06221 -0.06709 0.15213 20 1PY -0.01834 -0.11933 0.06336 0.03182 -0.03079 21 1PZ 0.00045 -0.00343 0.00728 0.01175 -0.02354 22 5 C 1S 0.13614 0.38616 0.06610 -0.01073 -0.39829 23 1PX -0.04638 0.06548 -0.14802 -0.11089 0.00912 24 1PY -0.02673 -0.06333 0.06624 -0.16875 -0.10191 25 1PZ -0.00316 -0.01562 0.00183 0.01146 -0.01945 26 6 C 1S 0.15802 0.36638 -0.05445 0.40559 -0.04528 27 1PX -0.04853 0.09682 -0.08981 -0.10180 0.07738 28 1PY 0.02178 0.06030 0.05207 -0.11167 -0.16548 29 1PZ 0.00246 -0.00854 0.00771 0.01290 -0.02785 30 7 C 1S 0.05811 0.32380 -0.18362 0.18947 0.29214 31 1PX -0.02542 0.00043 -0.03879 -0.16876 0.10617 32 1PY 0.02357 0.12510 -0.04904 -0.00470 0.00591 33 1PZ 0.00426 0.00907 -0.00015 0.02323 -0.01416 34 8 C 1S 0.02882 0.30696 -0.21955 -0.15098 0.36053 35 1PX -0.01699 -0.09889 0.04656 -0.06042 -0.04430 36 1PY 0.00712 0.06950 -0.03946 -0.11449 -0.02415 37 1PZ 0.00255 0.01734 -0.00894 0.00023 0.00383 38 9 C 1S 0.02687 0.30639 -0.20262 -0.33282 0.12036 39 1PX -0.01673 -0.11472 0.04470 0.04997 0.05323 40 1PY -0.00481 -0.04468 0.04223 -0.01897 -0.15163 41 1PZ 0.00146 0.01057 -0.00320 -0.00641 -0.01722 42 10 H 1S 0.01369 0.09940 -0.02195 -0.12625 -0.12386 43 11 H 1S 0.01996 0.09407 -0.05956 0.10091 0.12471 44 12 H 1S 0.00604 0.08676 -0.07203 -0.05849 0.15378 45 13 H 1S 0.00539 0.08615 -0.06563 -0.13327 0.04946 46 14 C 1S 0.16115 0.18107 0.35702 -0.09944 -0.26645 47 1PX -0.04582 0.04946 -0.10908 0.02859 -0.18794 48 1PY -0.07158 -0.04999 -0.06430 -0.03239 0.00293 49 1PZ -0.03868 -0.02531 -0.10943 0.04078 -0.06858 50 15 H 1S 0.04343 0.06846 0.13035 -0.06315 -0.12685 51 16 H 1S 0.07074 0.06272 0.13007 -0.02908 -0.11221 52 17 C 1S 0.23192 0.08726 -0.01225 0.44145 -0.02785 53 1PX -0.04991 0.09982 0.01381 0.11243 -0.00170 54 1PY 0.07261 0.02397 0.02893 0.01407 -0.02587 55 1PZ -0.02522 -0.00377 -0.00257 -0.01310 -0.01614 56 18 H 1S 0.09760 0.02876 -0.01008 0.17638 -0.02083 57 19 H 1S 0.07888 0.03200 -0.02007 0.19529 0.00351 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 1 1 S 1S -0.20951 0.00603 0.35366 0.19690 0.25819 2 1PX -0.19608 0.07566 0.12614 0.06251 -0.00119 3 1PY -0.01402 -0.17736 0.06909 -0.03581 0.08578 4 1PZ 0.04182 0.06670 -0.04773 -0.01061 -0.03128 5 1D 0 0.01993 0.00823 -0.01536 -0.00483 -0.00505 6 1D+1 -0.03287 0.02206 0.01751 0.01247 -0.00231 7 1D-1 0.01441 -0.00148 -0.00643 -0.00708 0.01451 8 1D+2 0.02437 0.01440 -0.01969 -0.01308 -0.00417 9 1D-2 0.00108 -0.02689 0.01249 -0.00624 0.01045 10 2 O 1S 0.31410 -0.07832 -0.33252 -0.20447 -0.23219 11 1PX -0.00810 0.01852 0.07707 0.05532 0.09312 12 1PY 0.00212 -0.04313 0.02072 -0.01353 0.04740 13 1PZ -0.02554 0.02753 -0.05329 -0.03203 -0.10493 14 3 O 1S -0.08163 -0.24104 -0.18901 -0.03718 -0.21664 15 1PX 0.12558 0.14561 -0.12041 -0.04654 -0.07213 16 1PY 0.17251 0.12111 -0.27938 -0.04139 -0.12831 17 1PZ 0.09065 0.11306 -0.06065 -0.01224 0.11145 18 4 C 1S -0.28703 -0.14616 -0.15195 0.30060 -0.08856 19 1PX -0.13717 0.12515 -0.20322 -0.07312 0.25778 20 1PY 0.02349 0.02716 -0.04598 0.17446 -0.01066 21 1PZ 0.01765 -0.01254 0.02571 0.01944 -0.02302 22 5 C 1S 0.05679 -0.17343 0.25410 -0.09598 -0.17862 23 1PX -0.13363 -0.18471 -0.06768 0.15519 -0.13892 24 1PY 0.02205 0.13585 -0.00429 0.31348 -0.07398 25 1PZ 0.01783 0.03739 0.02035 -0.00035 0.03975 26 6 C 1S 0.03803 -0.19599 -0.10110 -0.27454 0.12797 27 1PX 0.16202 -0.19738 -0.00123 0.07479 0.12841 28 1PY -0.00850 -0.07618 0.25827 -0.21599 -0.11418 29 1PZ -0.01760 0.03067 -0.00463 -0.03356 -0.04564 30 7 C 1S 0.32380 -0.12603 -0.09551 0.30201 0.15642 31 1PX 0.07453 0.14318 0.21458 0.09923 -0.21975 32 1PY -0.00019 -0.05843 0.04707 -0.17917 0.00725 33 1PZ -0.00821 -0.02001 -0.03031 -0.02775 0.02228 34 8 C 1S 0.17634 0.28053 0.23753 -0.01768 -0.21940 35 1PX -0.10662 0.14617 0.04371 -0.16227 -0.08420 36 1PY -0.16705 0.07093 -0.06228 -0.24047 0.11834 37 1PZ 0.00230 -0.01267 -0.01122 0.00258 0.01728 38 9 C 1S -0.28157 0.24812 -0.14404 -0.21355 0.20145 39 1PX 0.03765 0.12613 0.02549 -0.12817 0.07094 40 1PY -0.14867 -0.12475 -0.20586 0.14110 0.16126 41 1PZ -0.01416 -0.02348 -0.01596 0.02449 0.00485 42 10 H 1S -0.12456 -0.03937 -0.11005 0.23383 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4 C 1S 1.10612 19 1PX 0.96976 20 1PY 1.06337 21 1PZ 0.98584 22 5 C 1S 1.10263 23 1PX 0.97785 24 1PY 0.98107 25 1PZ 1.03889 26 6 C 1S 1.07995 27 1PX 0.91869 28 1PY 0.94566 29 1PZ 0.96000 30 7 C 1S 1.10880 31 1PX 0.98439 32 1PY 1.07204 33 1PZ 1.04234 34 8 C 1S 1.10525 35 1PX 1.02440 36 1PY 1.00303 37 1PZ 0.97848 38 9 C 1S 1.10529 39 1PX 1.05163 40 1PY 0.99162 41 1PZ 1.01818 42 10 H 1S 0.85109 43 11 H 1S 0.84641 44 12 H 1S 0.85412 45 13 H 1S 0.84914 46 14 C 1S 1.09790 47 1PX 0.88610 48 1PY 1.04868 49 1PZ 0.98805 50 15 H 1S 0.84542 51 16 H 1S 0.86160 52 17 C 1S 1.13563 53 1PX 1.09588 54 1PY 1.17209 55 1PZ 1.20833 56 18 H 1S 0.79084 57 19 H 1S 0.81136 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.779661 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.703598 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.558790 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125093 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.100438 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.904300 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 4.207576 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.111162 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.166730 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851093 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.846410 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854125 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.020730 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845418 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861600 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.611935 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 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.811360 Mulliken charges: 1 1 S 1.220339 2 O -0.703598 3 O -0.558790 4 C -0.125093 5 C -0.100438 6 C 0.095700 7 C -0.207576 8 C -0.111162 9 C -0.166730 10 H 0.148907 11 H 0.153590 12 H 0.145875 13 H 0.150860 14 C -0.020730 15 H 0.154582 16 H 0.138400 17 C -0.611935 18 H 0.209158 19 H 0.188640 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.220339 2 O -0.703598 3 O -0.558790 4 C 0.023814 5 C -0.100438 6 C 0.095700 7 C -0.053986 8 C 0.034713 9 C -0.015870 14 C 0.272252 17 C -0.214137 APT charges: 1 1 S 1.587655 2 O -0.817162 3 O -0.760381 4 C -0.105660 5 C -0.146029 6 C 0.210339 7 C -0.271628 8 C -0.104364 9 C -0.263744 10 H 0.173439 11 H 0.180918 12 H 0.181975 13 H 0.194149 14 C 0.101601 15 H 0.129596 16 H 0.108385 17 C -0.820992 18 H 0.207808 19 H 0.214073 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.587655 2 O -0.817162 3 O -0.760381 4 C 0.067778 5 C -0.146029 6 C 0.210339 7 C -0.090710 8 C 0.077611 9 C -0.069595 14 C 0.339582 17 C -0.399112 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030282372D+02 E-N=-6.104234681814D+02 KE=-3.436857091012D+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 -0.209494 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=-3.436857091012D+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 --- -2.3017 -1.2630 -0.9286 0.0705 0.3025 0.7645 Low frequencies --- 46.1230 115.6794 147.1053 Diagonal vibrational polarizability: 36.8174390 35.3994411 54.1961051 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 16 -0.09 0.01 0.04 -0.04 0.08 -0.01 0.02 0.02 -0.05 2 8 0.14 0.12 0.29 -0.03 -0.20 0.00 0.09 0.17 0.02 3 8 -0.01 -0.05 -0.15 -0.13 0.12 0.19 0.08 -0.01 -0.04 4 6 -0.01 0.00 0.10 0.02 -0.01 -0.20 -0.09 0.01 -0.10 5 6 -0.02 -0.02 -0.06 0.02 0.00 -0.14 -0.04 -0.05 0.08 6 6 0.00 -0.02 -0.13 0.02 0.00 -0.06 0.00 -0.06 0.09 7 6 0.03 0.01 -0.05 0.04 -0.02 0.16 0.04 -0.02 0.16 8 6 0.04 0.02 0.11 0.06 -0.05 0.21 0.00 0.04 0.03 9 6 0.02 0.02 0.19 0.04 -0.03 -0.03 -0.07 0.06 -0.17 10 1 -0.03 0.00 0.16 0.02 0.00 -0.36 -0.15 0.02 -0.19 11 1 0.05 0.01 -0.12 0.05 -0.03 0.31 0.10 -0.03 0.28 12 1 0.06 0.04 0.17 0.08 -0.07 0.42 0.03 0.07 0.05 13 1 0.02 0.04 0.32 0.04 -0.04 -0.06 -0.11 0.11 -0.36 14 6 -0.02 -0.01 -0.14 0.06 0.03 0.01 -0.07 -0.10 0.16 15 1 -0.01 -0.02 -0.20 0.06 0.03 0.00 -0.09 -0.04 0.39 16 1 -0.05 0.05 -0.15 0.23 0.03 0.08 -0.17 -0.32 0.11 17 6 0.01 -0.09 -0.25 0.01 -0.01 -0.18 -0.01 -0.09 -0.09 18 1 0.06 -0.34 -0.25 0.00 -0.20 -0.19 -0.10 -0.26 -0.12 19 1 0.05 -0.01 -0.49 0.02 0.05 -0.36 0.03 -0.03 -0.27 4 5 6 A A A Frequencies -- 236.6985 270.8252 296.5539 Red. masses -- 3.8987 4.8858 5.1592 Frc consts -- 0.1287 0.2111 0.2673 IR Inten -- 13.4623 3.1982 19.9452 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.05 0.03 0.12 0.01 -0.08 0.15 -0.06 0.01 2 8 -0.11 0.21 -0.07 0.29 -0.10 0.12 0.07 0.19 -0.08 3 8 -0.04 -0.02 0.07 -0.04 0.10 -0.04 -0.21 0.13 0.16 4 6 -0.01 0.01 -0.13 -0.08 0.00 -0.10 -0.11 -0.05 0.05 5 6 0.02 -0.04 -0.14 -0.08 0.03 -0.06 -0.11 -0.08 -0.03 6 6 0.04 -0.05 -0.15 -0.05 0.03 -0.05 -0.02 -0.09 0.02 7 6 0.07 0.00 -0.13 -0.12 -0.03 -0.10 0.02 -0.04 0.01 8 6 0.08 0.03 0.12 -0.09 -0.06 0.08 -0.01 0.02 -0.05 9 6 0.05 0.04 0.11 -0.09 -0.06 0.09 -0.08 0.02 0.03 10 1 -0.07 0.03 -0.23 -0.05 0.00 -0.21 -0.15 -0.04 0.10 11 1 0.10 0.00 -0.24 -0.17 -0.02 -0.20 0.07 -0.05 0.03 12 1 0.13 0.05 0.31 -0.08 -0.07 0.20 0.01 0.07 -0.13 13 1 0.05 0.06 0.29 -0.06 -0.09 0.22 -0.10 0.07 0.06 14 6 -0.02 -0.13 0.09 -0.09 0.00 0.07 0.03 0.12 -0.13 15 1 -0.11 -0.06 0.31 -0.12 0.06 0.29 0.19 0.02 -0.46 16 1 0.05 -0.37 0.12 -0.13 -0.21 0.06 0.17 0.49 -0.05 17 6 0.02 0.02 0.08 -0.01 0.06 0.10 0.03 -0.17 0.01 18 1 0.14 0.24 0.12 -0.04 0.37 0.13 0.03 -0.29 0.00 19 1 -0.05 -0.04 0.27 -0.07 -0.04 0.41 0.04 -0.14 -0.10 7 8 9 A A A Frequencies -- 341.1178 351.3912 431.1368 Red. masses -- 3.8774 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 16 -0.05 0.11 -0.03 0.06 0.11 0.11 0.09 0.03 0.13 2 8 0.02 -0.07 0.05 -0.08 -0.11 -0.05 -0.08 -0.03 -0.06 3 8 -0.08 0.11 -0.07 0.19 0.00 -0.09 -0.02 0.10 -0.15 4 6 -0.07 -0.05 0.10 -0.14 0.00 -0.15 -0.01 -0.01 0.05 5 6 -0.03 -0.16 -0.05 -0.06 -0.11 0.06 -0.05 0.07 -0.14 6 6 0.06 -0.18 -0.01 -0.04 -0.11 0.04 0.04 0.05 -0.07 7 6 0.16 -0.08 0.07 0.00 -0.02 -0.15 0.00 -0.03 0.08 8 6 0.10 0.06 -0.07 -0.01 0.07 0.08 -0.01 -0.06 -0.07 9 6 0.00 0.07 -0.01 -0.07 0.07 0.07 -0.04 -0.07 0.03 10 1 -0.16 -0.05 0.26 -0.26 0.03 -0.40 0.08 -0.03 0.21 11 1 0.29 -0.10 0.20 0.05 -0.01 -0.42 -0.03 -0.04 0.30 12 1 0.15 0.15 -0.19 0.04 0.11 0.19 -0.02 -0.05 -0.17 13 1 -0.04 0.17 -0.02 -0.08 0.12 0.16 -0.02 -0.07 0.12 14 6 0.01 -0.11 -0.07 0.08 0.06 -0.02 -0.13 -0.03 0.01 15 1 0.13 -0.10 0.01 0.23 0.01 -0.12 -0.20 0.08 0.41 16 1 0.01 -0.12 -0.07 -0.01 0.23 -0.06 -0.18 -0.41 -0.01 17 6 -0.03 0.08 0.09 -0.03 -0.12 0.05 0.10 -0.02 0.00 18 1 -0.06 0.42 0.12 -0.03 -0.30 0.03 0.23 -0.31 0.00 19 1 -0.23 0.00 0.38 -0.11 -0.05 -0.15 0.09 0.06 -0.27 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 16 -0.04 0.01 -0.03 -0.01 0.00 0.02 0.02 -0.01 0.01 2 8 0.00 0.01 0.01 -0.03 0.01 -0.01 0.02 -0.02 0.00 3 8 -0.10 0.04 -0.03 -0.11 0.07 -0.08 -0.08 0.13 -0.07 4 6 0.03 -0.03 -0.15 -0.01 -0.08 0.04 0.13 -0.05 0.07 5 6 0.02 0.02 0.06 -0.05 0.03 0.22 0.08 -0.04 -0.07 6 6 0.06 0.01 0.26 0.10 0.02 0.02 -0.15 -0.01 0.09 7 6 0.04 0.03 -0.02 0.08 -0.01 -0.14 -0.09 0.15 -0.06 8 6 0.05 -0.02 -0.13 0.14 -0.10 0.14 -0.03 0.09 0.10 9 6 0.08 -0.04 0.16 -0.01 -0.07 -0.14 0.19 0.07 -0.11 10 1 0.01 -0.01 -0.49 0.05 -0.08 -0.04 0.08 -0.04 0.24 11 1 -0.01 0.04 -0.21 -0.03 0.02 -0.43 -0.04 0.15 -0.26 12 1 0.00 -0.02 -0.42 0.19 -0.10 0.43 -0.11 -0.07 0.28 13 1 0.11 -0.05 0.42 -0.08 0.02 -0.45 0.18 0.02 -0.30 14 6 -0.06 -0.04 -0.02 -0.13 0.03 -0.01 0.03 -0.11 -0.06 15 1 -0.07 -0.02 0.05 -0.03 0.00 -0.08 0.02 -0.04 0.22 16 1 -0.08 -0.11 -0.03 -0.27 0.15 -0.07 0.05 -0.36 -0.05 17 6 0.02 0.00 0.01 0.09 0.06 -0.01 -0.12 -0.15 0.10 18 1 -0.17 -0.21 -0.05 0.11 0.06 0.00 -0.20 -0.34 0.05 19 1 0.11 0.07 -0.21 0.07 0.07 -0.02 -0.07 -0.09 -0.07 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 16 0.02 0.00 0.02 0.09 0.25 -0.01 0.10 0.03 0.07 2 8 -0.01 0.01 -0.01 0.07 0.02 -0.05 0.01 0.00 -0.03 3 8 -0.09 0.02 -0.01 -0.13 -0.44 0.12 -0.12 -0.06 -0.03 4 6 0.05 0.28 0.05 0.00 -0.03 0.05 0.05 -0.04 -0.06 5 6 0.18 -0.03 0.01 -0.05 0.04 -0.16 0.06 -0.06 0.28 6 6 0.14 -0.02 0.13 0.00 0.02 0.10 -0.08 -0.01 -0.21 7 6 -0.08 -0.25 -0.06 0.00 0.06 -0.05 -0.06 0.02 0.08 8 6 -0.22 0.02 0.08 0.05 -0.03 0.03 -0.09 0.08 -0.03 9 6 -0.17 0.06 -0.01 0.00 -0.03 -0.05 0.14 0.04 0.05 10 1 0.01 0.27 0.00 0.06 -0.05 0.32 -0.07 0.00 -0.50 11 1 -0.11 -0.22 -0.33 -0.05 0.07 -0.15 0.03 0.00 0.30 12 1 -0.11 0.15 0.10 0.04 -0.07 0.17 -0.16 -0.01 -0.18 13 1 -0.09 -0.15 -0.20 -0.01 0.01 -0.08 0.16 -0.02 0.03 14 6 0.09 -0.19 -0.11 -0.13 -0.11 -0.06 -0.06 -0.14 -0.04 15 1 0.09 -0.17 -0.03 -0.46 -0.12 -0.31 0.07 -0.20 -0.21 16 1 0.15 -0.26 -0.07 0.00 -0.09 0.00 -0.21 0.08 -0.10 17 6 0.09 0.11 -0.04 0.02 -0.01 0.08 -0.08 0.10 -0.11 18 1 0.04 -0.10 -0.06 -0.12 -0.20 0.01 0.14 0.22 -0.03 19 1 0.11 0.16 -0.24 -0.03 0.09 -0.17 -0.25 0.04 0.05 16 17 18 A A A Frequencies -- 742.8813 798.4018 831.0015 Red. masses -- 4.8007 1.2224 5.2345 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 16 -0.09 0.10 -0.06 0.00 0.01 0.01 0.01 -0.01 0.00 2 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 3 8 -0.06 0.01 -0.02 0.01 -0.01 0.01 -0.01 0.03 0.01 4 6 0.08 0.12 -0.03 0.00 0.00 0.05 -0.06 0.15 0.03 5 6 0.07 0.06 0.14 0.00 0.01 -0.04 0.07 -0.02 0.08 6 6 0.01 0.03 -0.14 -0.01 0.00 -0.02 -0.10 0.08 -0.06 7 6 -0.01 -0.04 0.01 0.00 0.01 0.05 0.05 0.27 -0.01 8 6 -0.05 -0.02 -0.03 0.02 -0.01 0.06 0.22 -0.17 -0.06 9 6 -0.01 -0.01 0.01 -0.01 -0.01 0.06 -0.27 -0.12 0.04 10 1 0.14 0.11 -0.14 -0.03 0.02 -0.34 0.02 0.14 -0.22 11 1 0.01 -0.06 0.35 -0.06 0.04 -0.40 -0.12 0.25 0.28 12 1 -0.02 -0.01 0.08 -0.06 0.03 -0.54 0.23 -0.13 0.05 13 1 0.07 -0.15 0.11 -0.08 0.04 -0.55 -0.31 0.02 0.02 14 6 -0.02 0.00 0.01 0.01 0.01 -0.02 0.14 -0.19 -0.09 15 1 -0.02 -0.02 -0.08 -0.07 0.05 0.08 0.21 -0.18 -0.04 16 1 -0.13 0.08 -0.04 0.05 -0.10 0.01 0.20 -0.20 -0.05 17 6 0.20 -0.37 0.16 0.01 -0.05 -0.03 -0.11 0.00 0.05 18 1 0.25 -0.05 0.16 0.04 0.15 0.00 -0.09 -0.19 0.03 19 1 0.20 -0.39 0.39 -0.01 -0.11 0.18 -0.07 0.05 -0.12 19 20 21 A A A Frequencies -- 862.7707 881.2999 902.3464 Red. masses -- 1.7942 2.9482 1.4702 Frc consts -- 0.7869 1.3491 0.7053 IR Inten -- 82.8160 5.0138 11.7192 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.01 0.04 0.02 -0.02 0.00 0.00 0.00 -0.01 2 8 -0.04 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 3 8 -0.01 0.00 -0.01 -0.02 -0.02 -0.01 -0.01 0.01 -0.01 4 6 0.02 0.07 -0.03 0.08 0.16 0.04 0.02 0.05 -0.10 5 6 0.02 0.03 0.01 0.06 0.07 0.00 0.02 0.00 0.02 6 6 0.00 -0.03 0.08 -0.01 -0.10 -0.04 -0.02 0.00 -0.07 7 6 0.01 0.01 0.03 0.06 -0.14 -0.06 0.03 -0.01 0.09 8 6 0.03 -0.02 -0.02 0.09 -0.02 -0.02 0.03 -0.02 0.06 9 6 -0.03 -0.02 -0.05 0.02 -0.01 0.03 -0.01 0.00 -0.04 10 1 0.11 0.04 0.25 0.18 0.15 -0.27 0.11 0.01 0.53 11 1 -0.01 0.02 -0.19 0.23 -0.17 0.21 -0.06 0.03 -0.54 12 1 0.05 -0.03 0.15 0.18 0.09 0.04 -0.01 0.03 -0.41 13 1 0.03 -0.07 0.35 0.03 -0.07 -0.20 0.04 -0.05 0.24 14 6 -0.01 0.02 -0.02 -0.08 0.15 0.02 -0.03 -0.02 0.04 15 1 -0.08 0.05 0.07 -0.30 0.19 0.10 0.09 -0.07 -0.13 16 1 -0.03 -0.07 -0.03 -0.10 0.00 0.01 -0.09 0.18 0.00 17 6 -0.05 -0.09 -0.17 -0.22 -0.02 0.06 -0.04 0.01 0.06 18 1 -0.21 0.51 -0.11 -0.24 -0.27 0.02 0.08 -0.19 0.05 19 1 -0.07 -0.29 0.49 -0.42 0.06 -0.17 -0.11 0.07 -0.13 22 23 24 A A A Frequencies -- 949.1265 971.5984 984.8529 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 16 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 2 8 -0.02 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 3 8 0.01 0.02 -0.02 -0.02 -0.03 0.02 -0.01 -0.01 0.01 4 6 0.02 0.04 -0.08 -0.05 -0.04 -0.09 -0.02 0.00 -0.10 5 6 -0.01 -0.01 -0.04 0.01 0.01 0.11 0.01 0.00 0.05 6 6 0.00 0.01 0.05 0.00 -0.01 0.00 0.00 -0.01 -0.02 7 6 0.00 0.02 -0.11 -0.02 0.00 -0.08 0.01 -0.01 0.08 8 6 0.01 -0.02 0.05 0.01 0.01 0.09 -0.02 0.02 -0.14 9 6 0.01 0.00 0.09 -0.01 -0.01 0.00 0.01 -0.01 0.15 10 1 0.08 0.01 0.38 0.01 -0.06 0.40 0.04 -0.03 0.40 11 1 0.03 -0.02 0.47 0.07 -0.03 0.35 -0.02 0.02 -0.28 12 1 -0.03 0.00 -0.24 -0.05 0.05 -0.43 0.07 -0.03 0.55 13 1 -0.03 -0.02 -0.46 -0.04 0.07 0.03 -0.08 0.06 -0.57 14 6 -0.05 -0.06 0.07 0.08 0.08 -0.10 0.03 0.02 -0.03 15 1 0.20 -0.16 -0.23 -0.24 0.21 0.33 -0.07 0.06 0.10 16 1 -0.13 0.33 0.02 0.13 -0.46 -0.05 0.03 -0.14 -0.02 17 6 -0.01 -0.01 -0.03 0.01 0.01 0.00 0.00 0.00 0.01 18 1 -0.17 0.11 -0.05 0.01 0.00 0.00 0.07 -0.03 0.02 19 1 0.08 -0.05 0.08 0.01 0.01 -0.02 -0.04 0.01 -0.02 25 26 27 A A A Frequencies -- 1048.1965 1067.9888 1084.6593 Red. masses -- 1.8463 6.4589 2.4135 Frc consts -- 1.1952 4.3406 1.6730 IR Inten -- 79.4059 150.8163 78.6160 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.01 0.03 -0.15 0.00 0.15 -0.03 0.00 0.03 2 8 0.09 0.00 -0.07 0.33 0.00 -0.29 0.05 0.00 -0.05 3 8 0.04 0.03 0.02 -0.04 -0.04 -0.01 0.13 0.08 0.09 4 6 -0.06 0.02 0.00 0.12 0.01 -0.01 -0.04 -0.01 -0.01 5 6 0.04 0.06 -0.01 -0.07 -0.11 -0.02 0.02 0.06 0.04 6 6 0.05 -0.08 0.06 -0.08 0.10 0.02 0.02 0.00 -0.06 7 6 -0.08 0.04 -0.01 0.11 -0.03 -0.02 -0.03 -0.05 0.01 8 6 0.03 0.06 0.01 -0.03 -0.11 -0.01 0.02 0.03 0.00 9 6 0.02 -0.07 -0.01 -0.03 0.11 0.01 0.03 -0.03 -0.01 10 1 0.15 -0.01 0.02 -0.24 0.06 0.00 0.08 -0.03 0.01 11 1 0.09 0.02 0.08 -0.21 0.00 0.04 0.11 -0.05 -0.07 12 1 -0.13 -0.15 0.00 0.19 0.19 0.00 0.00 0.00 -0.01 13 1 -0.03 0.05 0.00 0.11 -0.21 -0.03 -0.03 0.11 0.02 14 6 -0.06 -0.04 -0.02 0.03 0.06 0.01 -0.16 -0.10 -0.14 15 1 -0.10 -0.04 -0.15 0.36 0.05 0.34 -0.33 -0.05 -0.23 16 1 0.09 0.09 0.04 -0.29 -0.03 -0.12 0.21 -0.01 0.04 17 6 0.01 -0.02 -0.03 -0.04 0.01 -0.03 -0.03 0.01 0.03 18 1 0.65 0.06 0.12 -0.10 0.11 -0.03 -0.59 -0.06 -0.11 19 1 -0.60 0.03 -0.04 0.21 -0.03 0.10 0.52 -0.04 0.06 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 16 0.02 0.00 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 2 8 -0.05 0.00 0.05 -0.02 0.00 0.02 0.00 0.00 0.00 3 8 0.10 0.04 0.09 0.04 -0.01 0.09 0.01 0.01 0.00 4 6 0.09 0.00 -0.02 -0.01 0.00 0.00 0.05 -0.08 -0.01 5 6 -0.07 -0.07 0.02 -0.01 0.02 -0.02 -0.03 0.01 0.01 6 6 -0.02 0.11 0.05 0.01 -0.01 0.00 -0.02 0.03 0.01 7 6 0.08 -0.03 -0.03 -0.01 0.01 0.00 0.06 0.04 -0.01 8 6 -0.02 -0.11 -0.01 -0.01 0.03 0.00 -0.08 0.06 0.01 9 6 0.02 0.12 0.01 -0.01 -0.02 0.00 -0.09 -0.03 0.01 10 1 -0.39 0.06 0.07 0.18 -0.02 -0.03 0.46 -0.13 -0.06 11 1 -0.43 0.02 0.11 0.13 0.00 -0.02 0.40 0.00 -0.04 12 1 0.15 0.12 0.00 -0.03 -0.01 0.00 0.27 0.51 0.00 13 1 0.12 -0.14 -0.02 0.01 -0.05 -0.01 0.08 -0.41 -0.03 14 6 -0.12 -0.04 -0.12 -0.03 -0.01 -0.09 -0.01 -0.02 0.00 15 1 -0.21 0.02 -0.04 0.48 0.01 0.34 -0.07 -0.02 -0.08 16 1 0.09 -0.10 -0.01 -0.68 -0.01 -0.34 0.15 -0.03 0.07 17 6 -0.04 -0.03 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.01 18 1 0.50 -0.01 0.11 0.04 -0.03 0.01 0.12 -0.02 0.03 19 1 -0.33 -0.01 0.03 0.01 0.01 -0.01 -0.03 -0.01 0.03 31 32 33 A A A Frequencies -- 1156.8453 1199.9595 1236.7806 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 16 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 2 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 4 6 -0.01 -0.07 0.00 0.00 0.01 0.00 -0.07 0.00 0.01 5 6 0.00 0.09 0.00 0.01 -0.01 0.00 0.01 0.04 0.00 6 6 0.02 0.07 0.01 -0.02 0.00 0.02 0.06 -0.02 -0.02 7 6 -0.03 -0.09 0.00 -0.01 -0.01 -0.01 -0.04 0.01 0.01 8 6 0.03 0.01 0.00 0.01 -0.01 0.00 0.03 0.05 0.00 9 6 0.01 0.02 0.00 0.00 0.00 0.00 0.03 -0.04 -0.01 10 1 0.32 -0.10 -0.05 -0.05 0.01 0.01 -0.30 0.02 0.04 11 1 -0.40 -0.04 0.05 0.20 -0.03 0.00 -0.37 0.05 0.04 12 1 0.29 0.37 -0.01 -0.04 -0.08 0.00 0.20 0.28 -0.01 13 1 -0.23 0.59 0.07 -0.03 0.08 0.01 0.22 -0.50 -0.06 14 6 0.04 -0.05 0.01 0.00 0.01 0.01 0.03 -0.01 0.01 15 1 0.15 -0.07 -0.03 0.01 -0.01 -0.03 0.03 -0.01 -0.02 16 1 -0.03 0.00 -0.02 0.00 -0.02 0.01 -0.06 0.00 -0.03 17 6 -0.05 -0.03 0.00 -0.06 0.06 -0.04 0.03 0.02 -0.01 18 1 0.02 -0.08 0.01 0.37 -0.57 0.02 -0.26 -0.33 -0.09 19 1 -0.14 -0.05 0.10 0.34 -0.19 0.56 -0.26 -0.07 0.26 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 18.3203 26.1504 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 8 0.00 -0.01 0.00 0.02 0.03 0.02 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.04 -0.03 0.00 0.03 -0.01 0.00 5 6 -0.08 0.02 0.02 0.03 -0.02 -0.02 0.01 -0.02 -0.01 6 6 0.06 0.05 -0.02 -0.01 0.02 0.00 -0.01 -0.01 0.00 7 6 0.08 -0.01 -0.01 0.02 0.02 0.00 0.01 0.02 0.00 8 6 -0.04 -0.01 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.00 9 6 -0.01 0.05 0.00 -0.04 0.00 0.01 -0.02 0.00 0.00 10 1 0.29 -0.04 -0.04 -0.13 -0.01 0.00 0.04 -0.02 0.00 11 1 0.07 -0.01 -0.01 0.17 0.00 -0.03 -0.01 0.02 0.00 12 1 -0.34 -0.42 0.01 -0.05 -0.03 0.00 -0.02 -0.01 0.00 13 1 0.00 0.00 0.00 -0.12 0.20 0.02 -0.07 0.12 0.02 14 6 -0.01 -0.01 -0.02 0.05 0.01 0.04 0.04 -0.06 -0.03 15 1 0.27 -0.05 0.05 -0.40 -0.03 -0.47 -0.44 0.17 0.48 16 1 0.27 -0.11 0.10 -0.50 -0.26 -0.21 -0.05 0.67 -0.03 17 6 0.02 0.00 0.00 0.05 0.01 -0.01 0.04 0.02 -0.01 18 1 -0.31 -0.26 -0.09 -0.18 -0.11 -0.06 -0.10 -0.13 -0.04 19 1 -0.45 -0.04 0.21 -0.28 -0.01 0.09 -0.14 -0.01 0.10 37 38 39 A A A Frequencies -- 1272.8689 1294.1250 1354.1261 Red. masses -- 1.8487 1.5701 4.1433 Frc consts -- 1.7647 1.5493 4.4762 IR Inten -- 24.4452 39.6197 5.3398 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 3 8 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.02 -0.01 -0.01 4 6 -0.02 -0.04 0.00 -0.06 0.01 0.01 0.08 -0.15 -0.02 5 6 -0.05 0.16 0.01 -0.09 0.03 0.00 0.20 -0.03 -0.02 6 6 0.04 0.12 0.00 0.05 0.00 0.00 0.25 0.04 -0.04 7 6 0.00 -0.06 0.00 0.05 -0.03 -0.01 0.14 0.09 -0.01 8 6 0.00 -0.02 0.00 0.02 0.03 0.00 -0.12 0.15 0.02 9 6 0.02 -0.01 0.00 0.01 0.05 0.00 -0.16 -0.09 0.01 10 1 -0.63 0.05 0.08 0.39 -0.04 -0.05 -0.47 -0.08 0.05 11 1 0.65 -0.12 -0.09 -0.34 0.01 0.04 -0.44 0.15 0.07 12 1 -0.01 -0.04 0.00 -0.21 -0.28 0.01 -0.34 -0.17 0.03 13 1 0.05 -0.08 -0.01 0.17 -0.33 -0.04 -0.22 0.09 0.03 14 6 0.09 -0.09 0.00 0.12 -0.05 0.02 -0.09 0.06 0.02 15 1 0.03 -0.03 0.08 -0.40 0.02 -0.16 0.07 0.03 0.07 16 1 -0.01 0.14 -0.03 -0.27 0.01 -0.13 -0.01 0.09 0.03 17 6 -0.09 -0.06 0.01 -0.10 -0.02 0.01 -0.20 -0.07 0.02 18 1 0.05 0.14 0.04 0.19 0.09 0.07 0.05 0.03 0.05 19 1 -0.07 0.00 -0.10 0.30 -0.01 -0.08 0.17 -0.05 -0.03 40 41 42 A A A Frequencies -- 1490.2007 1532.3528 1638.8136 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 4 6 -0.03 -0.18 -0.01 -0.21 -0.02 0.02 -0.15 0.21 0.03 5 6 0.26 0.04 -0.03 0.16 -0.23 -0.03 -0.04 -0.38 -0.02 6 6 -0.23 0.11 0.04 0.25 0.20 -0.03 -0.13 0.47 0.05 7 6 -0.04 -0.18 -0.01 -0.21 0.07 0.03 0.13 -0.19 -0.03 8 6 0.24 0.13 -0.02 0.01 -0.19 -0.01 0.06 0.33 0.01 9 6 -0.19 0.17 0.03 0.06 0.18 0.01 0.16 -0.45 -0.05 10 1 0.04 -0.16 -0.01 0.46 -0.10 -0.06 0.10 0.09 0.00 11 1 -0.04 -0.15 0.00 0.49 -0.01 -0.06 -0.03 -0.08 0.00 12 1 -0.23 -0.47 0.00 0.20 0.13 -0.02 -0.11 -0.02 0.01 13 1 0.13 -0.52 -0.05 0.16 -0.15 -0.03 -0.06 0.12 0.02 14 6 -0.07 0.02 0.01 -0.04 0.06 0.02 0.00 0.03 0.00 15 1 0.07 -0.01 0.04 -0.15 0.05 0.03 -0.17 0.03 0.02 16 1 -0.02 0.08 0.00 -0.08 0.06 -0.03 -0.04 0.00 -0.02 17 6 0.08 0.00 -0.01 -0.09 -0.06 0.01 0.01 -0.03 -0.01 18 1 0.01 0.04 0.00 -0.08 -0.01 -0.02 -0.03 0.04 -0.01 19 1 -0.12 0.01 0.00 -0.13 -0.03 0.03 -0.23 0.01 0.04 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 67.7525 87.7216 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.47 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.37 -0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.25 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.47 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.33 0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.22 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.13 0.04 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 11 1 0.14 -0.06 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 12 1 -0.01 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.08 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.00 -0.01 0.01 0.02 -0.03 -0.03 -0.04 0.06 15 1 -0.12 0.02 -0.01 -0.04 -0.22 0.04 0.09 0.52 -0.10 16 1 0.02 -0.07 0.02 -0.12 0.01 0.30 0.28 -0.01 -0.68 17 6 -0.03 -0.01 0.01 -0.01 0.04 0.07 0.00 0.02 0.03 18 1 -0.04 -0.02 -0.03 0.16 0.08 -0.72 0.07 0.03 -0.31 19 1 0.00 0.00 0.02 -0.04 -0.51 -0.15 -0.02 -0.23 -0.07 46 47 48 A A A Frequencies -- 2720.0089 2734.2796 2747.4325 Red. masses -- 1.0458 1.0503 1.0696 Frc consts -- 4.5589 4.6264 4.7569 IR Inten -- 60.5089 89.7786 13.9359 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 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 -0.04 0.00 5 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 10 1 -0.01 -0.06 0.00 0.00 0.01 0.00 0.07 0.52 0.02 11 1 0.00 0.00 0.00 -0.01 -0.12 -0.01 0.04 0.34 0.02 12 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.45 -0.33 -0.08 13 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.48 -0.21 0.04 14 6 0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.15 0.76 -0.19 -0.01 -0.05 0.01 0.01 0.03 -0.01 16 1 -0.23 -0.03 0.54 0.02 0.00 -0.04 -0.01 0.00 0.02 17 6 0.00 0.00 0.00 -0.01 -0.06 0.02 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 0.00 0.06 0.02 0.04 0.74 0.27 0.00 0.05 0.02 49 50 51 A A A Frequencies -- 2752.1064 2757.7929 2766.7614 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8671 IR Inten -- 64.7525 213.3219 135.8300 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 8 6 0.04 -0.02 -0.01 0.01 -0.01 0.00 -0.03 0.03 0.01 9 6 0.01 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 10 1 0.09 0.69 0.03 0.04 0.31 0.01 0.04 0.35 0.01 11 1 -0.04 -0.32 -0.02 0.08 0.71 0.04 -0.06 -0.48 -0.03 12 1 -0.48 0.36 0.09 -0.15 0.11 0.03 0.41 -0.31 -0.07 13 1 -0.15 -0.07 0.01 0.53 0.23 -0.05 0.54 0.23 -0.05 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 -0.01 16 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 17 6 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 -0.04 -0.01 0.00 0.06 0.02 0.00 -0.06 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 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 -- 744.066492620.916083181.08814 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) 85.09782 (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 0.643979D-46 -46.191128 -106.359003 Total V=0 0.153439D+17 16.185936 37.269496 Vib (Bot) 0.843706D-60 -60.073809 -138.325057 Vib (Bot) 1 0.448362D+01 0.651629 1.500431 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 0.642527D+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 0.386158D+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 5.303442 Vib (V=0) 1 0.501141D+01 0.699960 1.611718 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 16 -0.000015774 0.000008262 0.000009696 2 8 0.000011577 0.000000076 -0.000012570 3 8 -0.000008042 0.000002934 0.000004837 4 6 0.000023805 0.000006369 -0.000000412 5 6 -0.000018541 -0.000005422 0.000004741 6 6 -0.000016776 0.000002886 0.000000421 7 6 0.000023322 -0.000008571 0.000000198 8 6 -0.000007423 -0.000020832 -0.000001945 9 6 0.000003667 0.000021272 0.000001092 10 1 -0.000001781 0.000003240 -0.000002026 11 1 -0.000003190 -0.000001996 -0.000003335 12 1 0.000003501 0.000000953 0.000001839 13 1 0.000002153 -0.000002474 -0.000000688 14 6 0.000005842 0.000000869 -0.000014959 15 1 -0.000002106 0.000001309 0.000000003 16 1 -0.000004751 0.000001422 0.000008723 17 6 0.000012753 -0.000008831 0.000002851 18 1 -0.000005413 -0.000000017 -0.000000542 19 1 -0.000002823 -0.000001447 0.000002077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023805 RMS 0.000008785 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025309 RMS 0.000005070 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= 69.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010505 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 2.76842 -0.00002 0.00000 -0.00004 -0.00004 2.76838 R2 3.17316 0.00000 0.00000 -0.00002 -0.00002 3.17314 R3 3.47978 0.00001 0.00000 0.00007 0.00007 3.47985 R4 2.70756 0.00000 0.00000 -0.00001 -0.00001 2.70755 R5 2.64710 0.00003 0.00000 0.00009 0.00009 2.64719 R6 2.63830 0.00000 0.00000 -0.00005 -0.00005 2.63825 R7 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R8 2.66181 0.00001 0.00000 -0.00003 -0.00003 2.66178 R9 2.83888 0.00001 0.00000 0.00000 0.00000 2.83888 R10 2.65582 0.00002 0.00000 0.00008 0.00008 2.65590 R11 2.80360 0.00000 0.00000 -0.00001 -0.00001 2.80359 R12 2.63730 0.00000 0.00000 -0.00005 -0.00005 2.63724 R13 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R14 2.64461 0.00002 0.00000 0.00008 0.00008 2.64469 R15 2.05840 0.00000 0.00000 0.00000 0.00000 2.05841 R16 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R17 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 R18 2.09196 0.00001 0.00000 0.00005 0.00005 2.09201 R19 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 R20 2.08985 0.00000 0.00000 0.00000 0.00000 2.08984 A1 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A2 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A3 1.77641 0.00000 0.00000 0.00004 0.00004 1.77646 A4 2.08408 0.00000 0.00000 0.00006 0.00006 2.08414 A5 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A6 2.09339 0.00000 0.00000 -0.00004 -0.00004 2.09334 A7 2.09137 0.00000 0.00000 0.00004 0.00004 2.09141 A8 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A9 2.10690 0.00000 0.00000 -0.00006 -0.00006 2.10684 A10 2.08051 0.00000 0.00000 0.00006 0.00006 2.08057 A11 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A12 2.10389 0.00000 0.00000 0.00002 0.00002 2.10391 A13 2.09661 0.00001 0.00000 -0.00001 -0.00001 2.09660 A14 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A15 2.09373 0.00000 0.00000 -0.00005 -0.00005 2.09368 A16 2.08983 0.00000 0.00000 0.00004 0.00004 2.08987 A17 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A18 2.09219 0.00000 0.00000 0.00005 0.00005 2.09224 A19 2.09285 0.00000 0.00000 -0.00005 -0.00005 2.09280 A20 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A21 2.09518 0.00000 0.00000 0.00006 0.00006 2.09523 A22 2.09534 0.00000 0.00000 -0.00005 -0.00005 2.09528 A23 1.90096 0.00000 0.00000 0.00009 0.00009 1.90105 A24 1.79468 0.00000 0.00000 -0.00002 -0.00002 1.79466 A25 1.91534 0.00000 0.00000 -0.00004 -0.00004 1.91530 A26 1.97786 0.00000 0.00000 0.00001 0.00001 1.97787 A27 1.96478 0.00000 0.00000 -0.00002 -0.00002 1.96476 A28 1.90226 0.00000 0.00000 -0.00002 -0.00002 1.90223 A29 1.98117 0.00000 0.00000 0.00001 0.00001 1.98117 A30 1.89519 -0.00001 0.00000 -0.00008 -0.00008 1.89511 A31 1.87180 0.00000 0.00000 -0.00001 -0.00001 1.87180 A32 1.91812 0.00000 0.00000 0.00004 0.00004 1.91816 A33 1.96180 0.00000 0.00000 0.00005 0.00005 1.96184 A34 1.82831 0.00000 0.00000 -0.00002 -0.00002 1.82830 D1 1.43316 0.00000 0.00000 0.00019 0.00019 1.43336 D2 -0.46584 0.00000 0.00000 0.00017 0.00017 -0.46567 D3 -2.39849 0.00000 0.00000 -0.00001 -0.00001 -2.39850 D4 -0.25972 0.00000 0.00000 -0.00001 -0.00001 -0.25973 D5 1.70708 0.00000 0.00000 -0.00007 -0.00007 1.70701 D6 -0.41588 0.00000 0.00000 0.00001 0.00001 -0.41588 D7 1.72289 0.00000 0.00000 0.00001 0.00001 1.72290 D8 -2.59350 0.00000 0.00000 -0.00005 -0.00005 -2.59355 D9 1.10396 0.00000 0.00000 -0.00027 -0.00027 1.10369 D10 -3.07642 0.00000 0.00000 -0.00022 -0.00022 -3.07664 D11 -1.05413 0.00000 0.00000 -0.00028 -0.00028 -1.05441 D12 -0.00046 0.00000 0.00000 -0.00005 -0.00005 -0.00051 D13 -3.10242 0.00000 0.00000 -0.00010 -0.00010 -3.10252 D14 3.13894 0.00000 0.00000 -0.00008 -0.00008 3.13886 D15 0.03698 0.00000 0.00000 -0.00013 -0.00013 0.03685 D16 0.01324 0.00000 0.00000 0.00005 0.00005 0.01328 D17 -3.13427 0.00000 0.00000 0.00003 0.00003 -3.13424 D18 -3.12616 0.00000 0.00000 0.00007 0.00007 -3.12609 D19 0.00951 0.00000 0.00000 0.00006 0.00006 0.00957 D20 -0.01456 0.00000 0.00000 0.00000 0.00000 -0.01456 D21 3.09590 0.00000 0.00000 -0.00003 -0.00003 3.09587 D22 3.08801 0.00000 0.00000 0.00004 0.00004 3.08805 D23 -0.08472 0.00000 0.00000 0.00002 0.00002 -0.08471 D24 2.26218 0.00000 0.00000 0.00019 0.00019 2.26237 D25 0.27622 0.00000 0.00000 0.00015 0.00015 0.27637 D26 -1.89261 0.00000 0.00000 0.00019 0.00019 -1.89243 D27 -0.84011 0.00000 0.00000 0.00014 0.00014 -0.83997 D28 -2.82607 0.00000 0.00000 0.00010 0.00010 -2.82597 D29 1.28828 0.00000 0.00000 0.00014 0.00014 1.28842 D30 0.01694 0.00000 0.00000 0.00006 0.00006 0.01700 D31 -3.13344 0.00000 0.00000 0.00012 0.00012 -3.13333 D32 -3.09365 0.00000 0.00000 0.00009 0.00009 -3.09356 D33 0.03915 0.00000 0.00000 0.00014 0.00014 0.03930 D34 0.70810 0.00000 0.00000 -0.00011 -0.00011 0.70799 D35 -1.41795 0.00000 0.00000 -0.00004 -0.00004 -1.41800 D36 2.83640 0.00000 0.00000 -0.00008 -0.00008 2.83632 D37 -2.46489 0.00000 0.00000 -0.00014 -0.00014 -2.46502 D38 1.69225 0.00000 0.00000 -0.00007 -0.00007 1.69218 D39 -0.33658 0.00000 0.00000 -0.00010 -0.00010 -0.33669 D40 -0.00430 0.00000 0.00000 -0.00006 -0.00006 -0.00436 D41 3.13583 0.00000 0.00000 -0.00009 -0.00009 3.13574 D42 -3.13712 0.00000 0.00000 -0.00012 -0.00012 -3.13724 D43 0.00301 0.00000 0.00000 -0.00015 -0.00015 0.00286 D44 -0.01089 0.00000 0.00000 0.00001 0.00001 -0.01087 D45 3.13662 0.00000 0.00000 0.00003 0.00003 3.13665 D46 3.13217 0.00000 0.00000 0.00004 0.00004 3.13221 D47 -0.00351 0.00000 0.00000 0.00006 0.00006 -0.00345 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000335 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-7.670567D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.465 -DE/DX = 0.0 ! ! R2 R(1,3) 1.6792 -DE/DX = 0.0 ! ! R3 R(1,17) 1.8414 -DE/DX = 0.0 ! ! R4 R(3,14) 1.4328 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R6 R(4,9) 1.3961 -DE/DX = 0.0 ! ! R7 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4086 -DE/DX = 0.0 ! ! R9 R(5,14) 1.5023 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4054 -DE/DX = 0.0 ! ! R11 R(6,17) 1.4836 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3956 -DE/DX = 0.0 ! ! R13 R(7,11) 1.0884 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3995 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0893 -DE/DX = 0.0 ! ! R16 R(9,13) 1.0884 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1088 -DE/DX = 0.0 ! ! R18 R(14,16) 1.107 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1129 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1059 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.5521 -DE/DX = 0.0 ! ! A2 A(2,1,17) 103.24 -DE/DX = 0.0 ! ! A3 A(3,1,17) 101.781 -DE/DX = 0.0 ! ! A4 A(1,3,14) 119.409 -DE/DX = 0.0 ! ! A5 A(5,4,9) 120.2311 -DE/DX = 0.0 ! ! A6 A(5,4,10) 119.9423 -DE/DX = 0.0 ! ! A7 A(9,4,10) 119.8266 -DE/DX = 0.0 ! ! A8 A(4,5,6) 120.0405 -DE/DX = 0.0 ! ! A9 A(4,5,14) 120.7165 -DE/DX = 0.0 ! ! A10 A(6,5,14) 119.2046 -DE/DX = 0.0 ! ! A11 A(5,6,7) 119.3052 -DE/DX = 0.0 ! ! A12 A(5,6,17) 120.5438 -DE/DX = 0.0 ! ! A13 A(7,6,17) 120.1269 -DE/DX = 0.0 ! ! A14 A(6,7,8) 120.2978 -DE/DX = 0.0 ! ! A15 A(6,7,11) 119.962 -DE/DX = 0.0 ! ! A16 A(8,7,11) 119.7382 -DE/DX = 0.0 ! ! A17 A(7,8,9) 120.2149 -DE/DX = 0.0 ! ! A18 A(7,8,12) 119.8736 -DE/DX = 0.0 ! ! A19 A(9,8,12) 119.9115 -DE/DX = 0.0 ! ! A20 A(4,9,8) 119.9005 -DE/DX = 0.0 ! ! A21 A(4,9,13) 120.0448 -DE/DX = 0.0 ! ! A22 A(8,9,13) 120.0539 -DE/DX = 0.0 ! ! A23 A(3,14,5) 108.9169 -DE/DX = 0.0 ! ! A24 A(3,14,15) 102.8278 -DE/DX = 0.0 ! ! A25 A(3,14,16) 109.741 -DE/DX = 0.0 ! ! A26 A(5,14,15) 113.3231 -DE/DX = 0.0 ! ! A27 A(5,14,16) 112.5738 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.9913 -DE/DX = 0.0 ! ! A29 A(1,17,6) 113.5125 -DE/DX = 0.0 ! ! A30 A(1,17,18) 108.5863 -DE/DX = 0.0 ! ! A31 A(1,17,19) 107.2465 -DE/DX = 0.0 ! ! A32 A(6,17,18) 109.9 -DE/DX = 0.0 ! ! A33 A(6,17,19) 112.4028 -DE/DX = 0.0 ! ! A34 A(18,17,19) 104.7547 -DE/DX = 0.0 ! ! D1 D(2,1,3,14) 82.1143 -DE/DX = 0.0 ! ! D2 D(17,1,3,14) -26.6905 -DE/DX = 0.0 ! ! D3 D(2,1,17,6) -137.4236 -DE/DX = 0.0 ! ! D4 D(2,1,17,18) -14.8811 -DE/DX = 0.0 ! ! D5 D(2,1,17,19) 97.8084 -DE/DX = 0.0 ! ! D6 D(3,1,17,6) -23.8284 -DE/DX = 0.0 ! ! D7 D(3,1,17,18) 98.7141 -DE/DX = 0.0 ! ! D8 D(3,1,17,19) -148.5963 -DE/DX = 0.0 ! ! D9 D(1,3,14,5) 63.2523 -DE/DX = 0.0 ! ! D10 D(1,3,14,15) -176.2657 -DE/DX = 0.0 ! ! D11 D(1,3,14,16) -60.3972 -DE/DX = 0.0 ! ! D12 D(9,4,5,6) -0.0263 -DE/DX = 0.0 ! ! D13 D(9,4,5,14) -177.7557 -DE/DX = 0.0 ! ! D14 D(10,4,5,6) 179.848 -DE/DX = 0.0 ! ! D15 D(10,4,5,14) 2.1187 -DE/DX = 0.0 ! ! D16 D(5,4,9,8) 0.7586 -DE/DX = 0.0 ! ! D17 D(5,4,9,13) -179.5803 -DE/DX = 0.0 ! ! D18 D(10,4,9,8) -179.116 -DE/DX = 0.0 ! ! D19 D(10,4,9,13) 0.5451 -DE/DX = 0.0 ! ! D20 D(4,5,6,7) -0.8339 -DE/DX = 0.0 ! ! D21 D(4,5,6,17) 177.3821 -DE/DX = 0.0 ! ! D22 D(14,5,6,7) 176.9297 -DE/DX = 0.0 ! ! D23 D(14,5,6,17) -4.8542 -DE/DX = 0.0 ! ! D24 D(4,5,14,3) 129.6133 -DE/DX = 0.0 ! ! D25 D(4,5,14,15) 15.8262 -DE/DX = 0.0 ! ! D26 D(4,5,14,16) -108.4388 -DE/DX = 0.0 ! ! D27 D(6,5,14,3) -48.1349 -DE/DX = 0.0 ! ! D28 D(6,5,14,15) -161.9219 -DE/DX = 0.0 ! ! D29 D(6,5,14,16) 73.8131 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) 0.9705 -DE/DX = 0.0 ! ! D31 D(5,6,7,11) -179.5331 -DE/DX = 0.0 ! ! D32 D(17,6,7,8) -177.2532 -DE/DX = 0.0 ! ! D33 D(17,6,7,11) 2.2433 -DE/DX = 0.0 ! ! D34 D(5,6,17,1) 40.571 -DE/DX = 0.0 ! ! D35 D(5,6,17,18) -81.2426 -DE/DX = 0.0 ! ! D36 D(5,6,17,19) 162.5137 -DE/DX = 0.0 ! ! D37 D(7,6,17,1) -141.2276 -DE/DX = 0.0 ! ! D38 D(7,6,17,18) 96.9588 -DE/DX = 0.0 ! ! D39 D(7,6,17,19) -19.2849 -DE/DX = 0.0 ! ! D40 D(6,7,8,9) -0.2461 -DE/DX = 0.0 ! ! D41 D(6,7,8,12) 179.6701 -DE/DX = 0.0 ! ! D42 D(11,7,8,9) -179.7437 -DE/DX = 0.0 ! ! D43 D(11,7,8,12) 0.1725 -DE/DX = 0.0 ! ! D44 D(7,8,9,4) -0.6237 -DE/DX = 0.0 ! ! D45 D(7,8,9,13) 179.7152 -DE/DX = 0.0 ! ! D46 D(12,8,9,4) 179.4601 -DE/DX = 0.0 ! ! D47 D(12,8,9,13) -0.2009 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C8H8O2S1|LH3115|20-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|S,-2.0615687989,-0.2593558865,-0.386609054|O,- 3.1110535093,-0.1735127701,0.631913695|O,-1.3352211901,1.243053964,-0. 573092339|C,2.1560541466,1.2069102045,0.0377526323|C,0.8574119103,0.71 12232532,0.211012387|C,0.6278906735,-0.678510927,0.215739648|C,1.71018 23009,-1.5551066267,0.0276798587|C,3.0014316349,-1.0533649717,-0.14149 93971|C,3.2274587023,0.3276845552,-0.1302469497|H,2.3314097955,2.28218 49692,0.0318806075|H,1.5438460489,-2.6306684546,0.0218007301|H,3.83600 37819,-1.7392303862,-0.2813699202|H,4.2362391922,0.7159979352,-0.25780 04961|C,-0.3100814347,1.6474237799,0.3425694069|H,-0.0821079314,2.6820 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A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 11:35:48 2018.