Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 16924. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2buta_pm6. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.54362 -0.35829 1.76043 C 0.15147 0.83621 1.18759 C -1.06508 0.91422 0.357 C -1.54967 -0.38309 -0.1879 C -0.65157 -1.54848 0.04725 C 0.12898 -1.58771 1.19346 H -1.34049 3.02458 0.52918 H 1.26703 -0.36951 2.5784 H 0.55218 1.78063 1.55672 C -1.68142 2.08356 0.12558 C -2.71683 -0.53856 -0.82683 H -0.84565 -2.45151 -0.53565 H 0.53772 -2.52176 1.56407 H -3.05705 -1.48422 -1.22432 H -2.57459 2.18154 -0.47203 H -3.41777 0.2673 -0.99439 S 1.4075 0.36252 -0.79872 O 0.6656 -0.85376 -1.14879 O 2.75959 0.51195 -0.37147 Add virtual bond connecting atoms O18 and C5 Dist= 3.61D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3816 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4159 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.092 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4751 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0903 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4882 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3419 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.49 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3397 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3873 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0922 calculate D2E/DX2 analytically ! ! R12 R(5,18) 1.91 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0848 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0792 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.0791 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0807 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.0811 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4671 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4258 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1033 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.496 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.0131 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8822 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.2799 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.6102 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.3793 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.4645 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.1555 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.3262 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 124.0203 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.6407 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.449 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0871 calculate D2E/DX2 analytically ! ! A15 A(4,5,18) 91.854 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 121.1684 calculate D2E/DX2 analytically ! ! A17 A(6,5,18) 98.0277 calculate D2E/DX2 analytically ! ! A18 A(12,5,18) 95.1103 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 118.1027 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 120.0306 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 121.2376 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.3832 calculate D2E/DX2 analytically ! ! A23 A(3,10,15) 123.6949 calculate D2E/DX2 analytically ! ! A24 A(7,10,15) 112.918 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.4506 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 123.5235 calculate D2E/DX2 analytically ! ! A27 A(14,11,16) 113.0253 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 129.6376 calculate D2E/DX2 analytically ! ! A29 A(5,18,17) 120.0577 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 23.9586 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -173.5703 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -163.2582 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.7871 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.1453 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 172.1672 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -171.7445 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.7225 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -19.8243 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 159.8772 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 177.0883 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -3.2102 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -6.9325 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 171.7712 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 173.3716 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -7.9246 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -0.4889 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -179.7208 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 179.189 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,15) -0.0429 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 31.4612 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -165.5337 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,18) -68.8347 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) -147.29 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,12) 15.715 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,18) 112.414 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 179.6112 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) -0.6744 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -1.7506 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,16) 177.9637 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -29.1246 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 159.967 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 168.5812 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -2.3272 calculate D2E/DX2 analytically ! ! D35 D(18,5,6,1) 67.6029 calculate D2E/DX2 analytically ! ! D36 D(18,5,6,13) -103.3055 calculate D2E/DX2 analytically ! ! D37 D(4,5,18,17) 68.1344 calculate D2E/DX2 analytically ! ! D38 D(6,5,18,17) -51.9542 calculate D2E/DX2 analytically ! ! D39 D(12,5,18,17) -174.4594 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,5) 106.106 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543623 -0.358294 1.760428 2 6 0 0.151473 0.836208 1.187593 3 6 0 -1.065079 0.914219 0.357003 4 6 0 -1.549668 -0.383091 -0.187898 5 6 0 -0.651572 -1.548484 0.047254 6 6 0 0.128978 -1.587707 1.193462 7 1 0 -1.340491 3.024583 0.529182 8 1 0 1.267026 -0.369507 2.578404 9 1 0 0.552178 1.780632 1.556719 10 6 0 -1.681415 2.083559 0.125580 11 6 0 -2.716834 -0.538558 -0.826834 12 1 0 -0.845653 -2.451506 -0.535649 13 1 0 0.537715 -2.521760 1.564071 14 1 0 -3.057045 -1.484219 -1.224324 15 1 0 -2.574585 2.181537 -0.472026 16 1 0 -3.417765 0.267304 -0.994388 17 16 0 1.407502 0.362521 -0.798719 18 8 0 0.665601 -0.853759 -1.148787 19 8 0 2.759591 0.511946 -0.371466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381578 0.000000 3 C 2.485320 1.475115 0.000000 4 C 2.859800 2.504505 1.488206 0.000000 5 C 2.404165 2.762609 2.516314 1.489971 0.000000 6 C 1.415923 2.424026 2.895698 2.485379 1.387296 7 H 4.063214 2.729184 2.135213 3.488581 4.649710 8 H 1.092027 2.152339 3.467173 3.947959 3.387879 9 H 2.148622 1.090301 2.192147 3.484701 3.848443 10 C 3.685942 2.458299 1.341932 2.489978 3.776036 11 C 4.166173 3.764981 2.498064 1.339659 2.459530 12 H 3.403468 3.843551 3.488994 2.212444 1.092196 13 H 2.172366 3.401010 3.978934 3.464169 2.159260 14 H 4.810537 4.636412 3.495859 2.135146 2.721643 15 H 4.599762 3.463472 2.138222 2.776419 4.228556 16 H 4.865489 4.221866 2.789245 2.136171 3.468995 17 S 2.795549 2.397378 2.784550 3.110288 2.933836 18 O 2.953624 2.928991 2.896274 2.460133 1.910000 19 O 3.195748 3.055829 3.914153 4.405054 4.007085 6 7 8 9 10 6 C 0.000000 7 H 4.886085 0.000000 8 H 2.167309 4.745345 0.000000 9 H 3.414200 2.487055 2.485547 0.000000 10 C 4.230377 1.079189 4.552712 2.669993 0.000000 11 C 3.644305 4.053279 5.243602 4.663304 2.975682 12 H 2.164689 5.600561 4.300635 4.923711 4.658598 13 H 1.084837 5.946476 2.488566 4.302423 5.310627 14 H 4.000893 5.133287 5.865229 5.605349 4.055076 15 H 4.928519 1.798925 5.529098 3.748757 1.079113 16 H 4.561484 3.773449 5.926014 4.955679 2.751004 17 S 3.067050 4.049859 3.458404 2.879359 3.654820 18 O 2.512523 4.677769 3.806332 3.777915 3.969929 19 O 3.711828 4.892360 3.421468 3.193765 4.737041 11 12 13 14 15 11 C 0.000000 12 H 2.691742 0.000000 13 H 4.499067 2.515446 0.000000 14 H 1.080748 2.510014 4.666255 0.000000 15 H 2.746824 4.945538 5.996091 3.773127 0.000000 16 H 1.081107 3.770693 5.474524 1.803004 2.155946 17 S 4.221715 3.614507 3.828627 4.850131 4.390053 18 O 3.412312 2.283117 3.187190 3.776411 4.491084 19 O 5.594832 4.669774 4.229233 6.208486 5.590267 16 17 18 19 16 H 0.000000 17 S 4.830171 0.000000 18 O 4.237275 1.467073 0.000000 19 O 6.213502 1.425839 2.618047 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543623 -0.358294 1.760428 2 6 0 0.151473 0.836208 1.187593 3 6 0 -1.065079 0.914219 0.357003 4 6 0 -1.549668 -0.383091 -0.187898 5 6 0 -0.651572 -1.548484 0.047254 6 6 0 0.128978 -1.587707 1.193462 7 1 0 -1.340490 3.024583 0.529182 8 1 0 1.267026 -0.369507 2.578404 9 1 0 0.552179 1.780632 1.556719 10 6 0 -1.681414 2.083559 0.125580 11 6 0 -2.716834 -0.538558 -0.826834 12 1 0 -0.845653 -2.451506 -0.535649 13 1 0 0.537715 -2.521760 1.564071 14 1 0 -3.057045 -1.484219 -1.224324 15 1 0 -2.574584 2.181537 -0.472026 16 1 0 -3.417765 0.267305 -0.994388 17 16 0 1.407502 0.362521 -0.798719 18 8 0 0.665601 -0.853759 -1.148787 19 8 0 2.759591 0.511945 -0.371466 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5413108 0.9381794 0.8601107 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.027298805825 -0.677077899995 3.326727032879 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.286243127213 1.580203884517 2.244225763548 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.012706951485 1.727623742103 0.674638134834 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.928447909420 -0.723936695179 -0.355075524701 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -1.231292842437 -2.926210621449 0.089297354899 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 0.243732876651 -3.000331626884 2.255316566222 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.533159455396 5.715633840656 1.000009290668 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 2.394332355548 -0.698267656144 4.872477656153 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.043466172839 3.364906455474 2.941772812075 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -3.177412781863 3.937356317312 0.237312043984 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -5.134072056272 -1.017726333193 -1.562489581143 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -1.598053100872 -4.632674824464 -1.012229677138 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 1.016133535165 -4.765436135706 2.955666078604 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -5.776978009655 -2.804766516869 -2.313636821703 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -4.865259437162 4.122508221698 -0.891999631386 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 40 - 40 -6.458639398004 0.505132396743 -1.879120753612 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 S17 Shell 17 SPD 6 bf 41 - 49 2.659793783877 0.685064735550 -1.509359930917 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 O18 Shell 18 SP 6 bf 50 - 53 1.257803644026 -1.613371101764 -2.170892578804 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 O19 Shell 19 SP 6 bf 54 - 57 5.214871754254 0.967436582567 -0.701968771463 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4341219305 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) = 0.681838711972E-02 A.U. after 21 cycles NFock= 20 Conv=0.40D-08 -V/T= 1.0002 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 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= 57 RMS=1.40D-02 Max=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=8.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.27D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.62D-05 Max=9.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.74D-05 Max=4.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.44D-06 Max=9.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.11D-06 Max=2.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.89D-07 Max=7.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.06D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.91D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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 -- -1.17383 -1.11076 -1.07486 -1.01638 -0.99326 Alpha occ. eigenvalues -- -0.90131 -0.84786 -0.77419 -0.75076 -0.71892 Alpha occ. eigenvalues -- -0.63446 -0.61088 -0.60300 -0.58521 -0.55043 Alpha occ. eigenvalues -- -0.54426 -0.52632 -0.52241 -0.51353 -0.49266 Alpha occ. eigenvalues -- -0.47628 -0.45618 -0.44576 -0.43677 -0.42805 Alpha occ. eigenvalues -- -0.40419 -0.37371 -0.35266 -0.31225 Alpha virt. eigenvalues -- -0.03049 -0.01827 0.01257 0.02672 0.04812 Alpha virt. eigenvalues -- 0.08032 0.09769 0.13280 0.13657 0.15034 Alpha virt. eigenvalues -- 0.16575 0.17314 0.18739 0.19503 0.20483 Alpha virt. eigenvalues -- 0.20939 0.21080 0.21312 0.21798 0.22142 Alpha virt. eigenvalues -- 0.22358 0.22898 0.23517 0.26991 0.28035 Alpha virt. eigenvalues -- 0.28540 0.29190 0.32250 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17383 -1.11076 -1.07486 -1.01638 -0.99326 1 1 C 1S 0.10900 -0.25006 -0.19856 0.38912 -0.13794 2 1PX -0.00831 0.06037 0.04194 -0.02304 0.00597 3 1PY 0.01112 0.00010 -0.01181 -0.04123 -0.13029 4 1PZ -0.04857 0.08157 0.04707 -0.05511 0.00633 5 2 C 1S 0.11758 -0.24928 -0.20689 0.14547 -0.34978 6 1PX 0.01412 0.05204 0.03591 0.09485 0.05409 7 1PY -0.04010 0.08311 0.04841 -0.13611 -0.03097 8 1PZ -0.03061 0.02782 0.00535 0.08597 0.01813 9 3 C 1S 0.07921 -0.29175 -0.24161 -0.29099 -0.33639 10 1PX 0.03080 -0.02452 0.00207 0.13866 -0.05619 11 1PY -0.02251 0.06433 0.02673 -0.06307 -0.17939 12 1PZ 0.00312 -0.00054 -0.00984 0.09220 -0.06562 13 4 C 1S 0.06392 -0.31148 -0.23927 -0.31593 0.28739 14 1PX 0.03232 -0.06029 -0.00228 0.13912 -0.06731 15 1PY 0.00439 -0.00334 -0.01297 -0.08876 -0.19400 16 1PZ 0.01230 -0.03124 -0.02667 0.06947 -0.07284 17 5 C 1S 0.07611 -0.29758 -0.17538 0.11227 0.37062 18 1PX 0.02573 -0.01678 0.03284 0.12271 -0.05116 19 1PY 0.03568 -0.08867 -0.03730 -0.03939 0.00880 20 1PZ 0.01368 -0.03984 -0.05522 0.11824 -0.00507 21 6 C 1S 0.08587 -0.25787 -0.17453 0.35218 0.16069 22 1PX 0.00200 0.03445 0.02696 0.02393 -0.07305 23 1PY 0.04115 -0.08772 -0.05809 0.08890 -0.05045 24 1PZ -0.02145 0.05791 0.01485 0.00757 -0.10013 25 7 H 1S 0.00768 -0.03933 -0.04453 -0.10538 -0.14801 26 8 H 1S 0.03200 -0.06894 -0.06248 0.14882 -0.05795 27 9 H 1S 0.03787 -0.06973 -0.07182 0.03804 -0.16225 28 10 C 1S 0.02166 -0.12430 -0.13169 -0.31476 -0.33678 29 1PX 0.01157 -0.03360 -0.02728 -0.02089 -0.08351 30 1PY -0.01501 0.06998 0.06212 0.10381 0.07226 31 1PZ 0.00291 -0.00998 -0.01223 0.00409 -0.04413 32 11 C 1S 0.01403 -0.13803 -0.13786 -0.34665 0.30585 33 1PX 0.01262 -0.07327 -0.05703 -0.08737 0.09103 34 1PY 0.00193 -0.00981 -0.01174 -0.04520 -0.04383 35 1PZ 0.00599 -0.03978 -0.03708 -0.05126 0.03899 36 12 H 1S 0.01787 -0.09360 -0.05515 0.02323 0.17244 37 13 H 1S 0.02224 -0.07142 -0.05101 0.12982 0.06494 38 14 H 1S 0.00399 -0.04603 -0.04631 -0.11946 0.14055 39 15 H 1S 0.00565 -0.04381 -0.04865 -0.14071 -0.10441 40 16 H 1S 0.00418 -0.04689 -0.05134 -0.15125 0.08967 41 17 S 1S 0.61344 0.06877 0.10156 -0.03990 -0.02238 42 1PX 0.13900 0.28783 -0.24118 -0.00044 0.04783 43 1PY -0.16029 0.11714 -0.23341 0.01478 -0.01474 44 1PZ 0.06120 0.04059 -0.13773 0.04227 -0.01859 45 1D 0 -0.04804 -0.00857 -0.01331 0.00735 -0.00535 46 1D+1 0.04467 0.02402 -0.00167 -0.00663 0.00526 47 1D-1 0.02236 -0.00267 0.02092 -0.00611 -0.00447 48 1D+2 0.03803 0.04594 -0.05255 -0.00102 0.00723 49 1D-2 0.05577 -0.01004 0.03923 -0.00694 0.00243 50 18 O 1S 0.38245 -0.30361 0.57972 -0.06763 0.03006 51 1PX 0.12368 0.02376 0.10784 -0.01818 -0.04371 52 1PY 0.16781 -0.06112 0.16286 -0.03530 -0.03709 53 1PZ 0.08016 -0.06492 0.02041 0.02688 0.02669 54 19 O 1S 0.47977 0.42286 -0.34956 -0.02227 0.07072 55 1PX -0.25372 -0.13779 0.08747 0.00805 -0.00717 56 1PY -0.05590 -0.00652 -0.01793 0.00227 -0.00608 57 1PZ -0.07504 -0.05338 0.01577 0.01388 -0.01151 6 7 8 9 10 O O O O O Eigenvalues -- -0.90131 -0.84786 -0.77419 -0.75076 -0.71892 1 1 C 1S 0.29541 0.26845 -0.03815 -0.15174 0.20786 2 1PX 0.03257 0.06064 0.02431 -0.01849 0.10412 3 1PY 0.17978 -0.22981 0.22845 -0.00351 0.09794 4 1PZ 0.02618 0.06444 0.01147 -0.07285 0.09222 5 2 C 1S 0.27106 -0.25131 0.27485 0.06678 -0.13283 6 1PX 0.11069 0.08327 0.10882 0.01777 0.19095 7 1PY -0.09924 -0.06053 0.13617 0.08935 -0.14411 8 1PZ 0.10873 0.08772 0.11409 -0.09340 0.13740 9 3 C 1S -0.13634 -0.13584 -0.21431 -0.04201 -0.20698 10 1PX 0.07984 -0.18717 0.11210 0.09459 -0.14676 11 1PY -0.14200 0.18921 0.24931 0.07200 -0.01528 12 1PZ 0.04370 -0.07637 0.12164 0.03502 -0.11597 13 4 C 1S 0.11509 -0.15595 -0.22535 -0.11132 0.19213 14 1PX -0.19417 -0.21494 -0.06410 -0.05064 0.09364 15 1PY 0.01252 0.04599 -0.26799 -0.05356 -0.16493 16 1PZ -0.09908 -0.09240 -0.10923 -0.02016 -0.01065 17 5 C 1S -0.33935 -0.18249 0.24792 0.05502 0.12794 18 1PX -0.10019 0.10170 -0.00369 0.00862 -0.19185 19 1PY 0.07416 -0.08787 -0.17220 -0.09335 0.11373 20 1PZ -0.08635 0.10066 -0.11449 0.11150 -0.14998 21 6 C 1S -0.24977 0.32201 -0.11708 0.09685 -0.24109 22 1PX 0.09648 0.13107 -0.07743 -0.05006 -0.01245 23 1PY 0.12133 0.01746 -0.08823 -0.09589 0.15229 24 1PZ 0.15676 0.15630 -0.14445 -0.06710 0.01615 25 7 H 1S -0.13959 0.15366 0.18553 0.02573 0.16169 26 8 H 1S 0.15271 0.17251 -0.00362 -0.10919 0.17825 27 9 H 1S 0.11621 -0.10671 0.24128 0.06265 -0.06522 28 10 C 1S -0.31413 0.32634 0.18553 -0.00495 0.24223 29 1PX -0.02538 -0.07366 0.00957 0.03069 -0.14017 30 1PY 0.02360 0.04722 0.17337 0.03891 0.16612 31 1PZ -0.00944 -0.03617 0.03660 0.01330 -0.07524 32 11 C 1S 0.37137 0.25693 0.16644 0.11418 -0.22394 33 1PX 0.01881 -0.08411 -0.10155 -0.08067 0.20297 34 1PY 0.00287 0.03792 -0.12199 -0.03587 -0.03403 35 1PZ 0.01103 -0.03282 -0.08596 -0.04300 0.08733 36 12 H 1S -0.15013 -0.07844 0.23701 0.03199 0.06854 37 13 H 1S -0.12036 0.19478 -0.05446 0.06748 -0.18908 38 14 H 1S 0.16339 0.12176 0.17799 0.09697 -0.14933 39 15 H 1S -0.12344 0.20516 0.08688 -0.01513 0.20940 40 16 H 1S 0.15907 0.17524 0.07809 0.07268 -0.19853 41 17 S 1S 0.03680 -0.02077 -0.11478 0.48053 0.16203 42 1PX -0.03081 0.03284 0.01523 -0.06939 -0.00535 43 1PY 0.00090 -0.04733 0.01387 0.04053 0.00980 44 1PZ 0.01429 -0.04492 0.04329 0.00566 -0.00219 45 1D 0 0.00637 -0.00237 0.00276 0.00733 0.00248 46 1D+1 -0.00210 0.00560 -0.00179 -0.00822 0.00185 47 1D-1 0.00533 0.00405 -0.00280 0.00081 -0.00386 48 1D+2 -0.00697 -0.00945 0.00242 -0.01211 0.00321 49 1D-2 0.00013 0.00380 -0.00403 -0.00369 0.00160 50 18 O 1S -0.03421 0.03658 0.16276 -0.45852 -0.14694 51 1PX 0.04558 0.07767 -0.08306 0.15363 -0.00672 52 1PY 0.05268 0.00841 -0.12516 0.23662 0.08203 53 1PZ -0.03885 -0.03442 0.01374 0.06198 0.02767 54 19 O 1S -0.07044 -0.00403 0.09750 -0.46377 -0.16324 55 1PX -0.00472 0.00934 0.03887 -0.22802 -0.09861 56 1PY 0.00146 -0.01262 0.01092 -0.01496 -0.01116 57 1PZ 0.00912 -0.01028 0.02834 -0.06040 -0.02755 11 12 13 14 15 O O O O O Eigenvalues -- -0.63446 -0.61088 -0.60300 -0.58521 -0.55043 1 1 C 1S -0.03434 0.02865 -0.15783 -0.09280 -0.00416 2 1PX -0.21052 0.13868 -0.11220 0.13317 0.15394 3 1PY 0.05085 0.23968 0.15762 -0.15827 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1.12078 29 1PX 1.11051 30 1PY 1.06685 31 1PZ 1.10466 32 11 C 1S 1.12339 33 1PX 1.04063 34 1PY 1.14648 35 1PZ 1.02026 36 12 H 1S 0.85557 37 13 H 1S 0.82861 38 14 H 1S 0.84210 39 15 H 1S 0.83865 40 16 H 1S 0.83981 41 17 S 1S 1.88287 42 1PX 0.78662 43 1PY 0.86037 44 1PZ 0.82060 45 1D 0 0.06202 46 1D+1 0.09019 47 1D-1 0.03832 48 1D+2 0.10661 49 1D-2 0.17320 50 18 O 1S 1.88668 51 1PX 1.55925 52 1PY 1.57637 53 1PZ 1.58837 54 19 O 1S 1.87469 55 1PX 1.45168 56 1PY 1.65832 57 1PZ 1.62778 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.001302 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.341933 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.901688 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.007328 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.880380 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.360142 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839067 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854994 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.830927 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.402806 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.330748 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855573 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.828606 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842101 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838649 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839807 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.820813 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.610669 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.612465 Mulliken charges: 1 1 C -0.001302 2 C -0.341933 3 C 0.098312 4 C -0.007328 5 C 0.119620 6 C -0.360142 7 H 0.160933 8 H 0.145006 9 H 0.169073 10 C -0.402806 11 C -0.330748 12 H 0.144427 13 H 0.171394 14 H 0.157899 15 H 0.161351 16 H 0.160193 17 S 1.179187 18 O -0.610669 19 O -0.612465 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.143703 2 C -0.172861 3 C 0.098312 4 C -0.007328 5 C 0.264047 6 C -0.188748 10 C -0.080522 11 C -0.012656 17 S 1.179187 18 O -0.610669 19 O -0.612465 APT charges: 1 1 C -0.001302 2 C -0.341933 3 C 0.098312 4 C -0.007328 5 C 0.119620 6 C -0.360142 7 H 0.160933 8 H 0.145006 9 H 0.169073 10 C -0.402806 11 C -0.330748 12 H 0.144427 13 H 0.171394 14 H 0.157899 15 H 0.161351 16 H 0.160193 17 S 1.179187 18 O -0.610669 19 O -0.612465 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.143703 2 C -0.172861 3 C 0.098312 4 C -0.007328 5 C 0.264047 6 C -0.188748 10 C -0.080522 11 C -0.012656 17 S 1.179187 18 O -0.610669 19 O -0.612465 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1582 Y= 0.2953 Z= -0.2194 Tot= 2.1893 N-N= 3.474341219305D+02 E-N=-6.230940029152D+02 KE=-3.449830174503D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173831 -0.919788 2 O -1.110762 -1.025254 3 O -1.074857 -0.935341 4 O -1.016376 -1.023291 5 O -0.993259 -1.003729 6 O -0.901309 -0.909676 7 O -0.847858 -0.862236 8 O -0.774187 -0.769614 9 O -0.750764 -0.638904 10 O -0.718924 -0.718349 11 O -0.634457 -0.627361 12 O -0.610884 -0.579012 13 O -0.603001 -0.596787 14 O -0.585215 -0.501541 15 O -0.550433 -0.400675 16 O -0.544257 -0.457290 17 O -0.526322 -0.512998 18 O -0.522412 -0.450559 19 O -0.513526 -0.524013 20 O -0.492662 -0.477128 21 O -0.476285 -0.386197 22 O -0.456185 -0.432420 23 O -0.445758 -0.378232 24 O -0.436766 -0.387074 25 O -0.428054 -0.356667 26 O -0.404186 -0.395397 27 O -0.373707 -0.365902 28 O -0.352665 -0.272613 29 O -0.312250 -0.341102 30 V -0.030488 -0.299504 31 V -0.018270 -0.153277 32 V 0.012572 -0.144577 33 V 0.026725 -0.273444 34 V 0.048124 -0.216601 35 V 0.080325 -0.192027 36 V 0.097692 -0.088787 37 V 0.132796 -0.220360 38 V 0.136570 -0.224728 39 V 0.150337 -0.238492 40 V 0.165753 -0.184646 41 V 0.173145 -0.212890 42 V 0.187395 -0.240664 43 V 0.195032 -0.208241 44 V 0.204832 -0.186939 45 V 0.209395 -0.240812 46 V 0.210805 -0.240895 47 V 0.213120 -0.228654 48 V 0.217982 -0.241763 49 V 0.221423 -0.239002 50 V 0.223583 -0.233454 51 V 0.228985 -0.247552 52 V 0.235173 -0.248150 53 V 0.269914 -0.067581 54 V 0.280350 -0.126010 55 V 0.285404 -0.105635 56 V 0.291901 -0.108544 57 V 0.322504 -0.043011 Total kinetic energy from orbitals=-3.449830174503D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 93.889 14.659 99.074 21.616 3.045 65.772 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035822 0.000012738 -0.000034406 2 6 0.001268544 -0.000482751 -0.002012784 3 6 -0.000014751 -0.000049303 0.000007151 4 6 0.000092892 0.000042945 0.000013565 5 6 -0.003290777 -0.001792138 0.002998630 6 6 0.000014947 0.000047263 -0.000052858 7 1 0.000010570 -0.000007699 0.000008666 8 1 0.000004206 0.000010714 -0.000004376 9 1 -0.000000706 -0.000036927 -0.000011431 10 6 -0.000006576 0.000023894 -0.000007888 11 6 -0.000046817 0.000001890 -0.000020710 12 1 0.000012597 0.000034445 0.000003103 13 1 -0.000007293 -0.000010011 0.000006013 14 1 0.000009529 -0.000005262 0.000008909 15 1 0.000003343 -0.000015624 -0.000003914 16 1 0.000011532 0.000005559 0.000006278 17 16 -0.001319569 0.000428481 0.002004414 18 8 0.003203566 0.001742310 -0.002933639 19 8 0.000090584 0.000049474 0.000025277 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290777 RMS 0.000998363 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006662110 RMS 0.001035230 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06566 0.00217 0.01074 0.01154 0.01166 Eigenvalues --- 0.01710 0.01846 0.01935 0.01936 0.02074 Eigenvalues --- 0.02509 0.02919 0.04197 0.04408 0.04618 Eigenvalues --- 0.05490 0.07039 0.07764 0.08465 0.08521 Eigenvalues --- 0.08614 0.10170 0.10453 0.10676 0.10783 Eigenvalues --- 0.10930 0.13976 0.14625 0.14751 0.15812 Eigenvalues --- 0.17892 0.20385 0.24939 0.25953 0.26490 Eigenvalues --- 0.26843 0.26956 0.27351 0.27945 0.28066 Eigenvalues --- 0.28117 0.36723 0.37846 0.38832 0.45298 Eigenvalues --- 0.49943 0.54974 0.60127 0.71861 0.75686 Eigenvalues --- 0.77093 Eigenvectors required to have negative eigenvalues: R12 R18 D1 D9 R2 1 0.75682 -0.22472 -0.19411 0.18849 0.16189 D3 D31 R10 R1 D21 1 -0.15790 0.15413 -0.14685 -0.14668 -0.14584 RFO step: Lambda0=6.615319441D-07 Lambda=-8.02647808D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02950826 RMS(Int)= 0.00041296 Iteration 2 RMS(Cart)= 0.00068190 RMS(Int)= 0.00013138 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00013138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61080 -0.00011 0.00000 0.01101 0.01100 2.62180 R2 2.67571 -0.00045 0.00000 -0.00621 -0.00615 2.66956 R3 2.06363 0.00000 0.00000 -0.00003 -0.00003 2.06360 R4 2.78756 -0.00017 0.00000 0.00505 0.00499 2.79255 R5 2.06037 -0.00004 0.00000 0.00236 0.00236 2.06273 R6 2.81230 -0.00044 0.00000 -0.00048 -0.00053 2.81177 R7 2.53588 0.00000 0.00000 -0.00098 -0.00098 2.53490 R8 2.81564 -0.00033 0.00000 -0.00310 -0.00308 2.81255 R9 2.53159 0.00002 0.00000 0.00043 0.00043 2.53202 R10 2.62161 -0.00043 0.00000 0.00098 0.00105 2.62266 R11 2.06395 -0.00003 0.00000 -0.00155 -0.00155 2.06240 R12 3.60938 0.00274 0.00000 0.07267 0.07267 3.68204 R13 2.05005 0.00001 0.00000 0.00122 0.00122 2.05126 R14 2.03937 0.00000 0.00000 0.00019 0.00019 2.03956 R15 2.03923 0.00000 0.00000 0.00039 0.00039 2.03962 R16 2.04232 0.00000 0.00000 0.00016 0.00016 2.04247 R17 2.04300 0.00000 0.00000 0.00011 0.00011 2.04311 R18 2.77237 0.00026 0.00000 0.00706 0.00706 2.77943 R19 2.69445 0.00010 0.00000 0.00706 0.00706 2.70151 A1 2.09620 -0.00017 0.00000 -0.00502 -0.00516 2.09104 A2 2.10305 0.00002 0.00000 -0.00138 -0.00134 2.10171 A3 2.07717 0.00009 0.00000 0.00511 0.00515 2.08232 A4 2.10979 0.00035 0.00000 -0.00973 -0.01052 2.09927 A5 2.09928 -0.00023 0.00000 -0.00549 -0.00598 2.09330 A6 2.03523 -0.00018 0.00000 -0.00133 -0.00186 2.03337 A7 2.01375 -0.00012 0.00000 -0.00311 -0.00339 2.01036 A8 2.11996 0.00006 0.00000 -0.00011 0.00003 2.11998 A9 2.14947 0.00006 0.00000 0.00323 0.00337 2.15284 A10 2.01282 -0.00056 0.00000 -0.00014 -0.00033 2.01249 A11 2.16456 0.00030 0.00000 0.00020 0.00029 2.16486 A12 2.10558 0.00027 0.00000 0.00000 0.00009 2.10567 A13 2.08478 0.00104 0.00000 0.00313 0.00288 2.08766 A14 2.04356 -0.00036 0.00000 0.00219 0.00215 2.04571 A15 1.60315 -0.00155 0.00000 -0.01712 -0.01709 1.58606 A16 2.11479 -0.00042 0.00000 0.00170 0.00166 2.11645 A17 1.71091 -0.00168 0.00000 -0.01339 -0.01337 1.69753 A18 1.65999 0.00237 0.00000 0.00718 0.00719 1.66718 A19 2.06128 -0.00058 0.00000 -0.00093 -0.00095 2.06033 A20 2.09493 0.00011 0.00000 0.00172 0.00172 2.09665 A21 2.11600 0.00038 0.00000 -0.00099 -0.00098 2.11502 A22 2.15344 -0.00001 0.00000 0.00052 0.00052 2.15396 A23 2.15888 -0.00001 0.00000 -0.00041 -0.00041 2.15847 A24 1.97079 0.00002 0.00000 -0.00010 -0.00010 1.97069 A25 2.15462 -0.00001 0.00000 -0.00010 -0.00010 2.15452 A26 2.15589 -0.00001 0.00000 -0.00007 -0.00007 2.15582 A27 1.97266 0.00002 0.00000 0.00018 0.00017 1.97284 A28 2.26260 0.00010 0.00000 -0.01695 -0.01695 2.24565 A29 2.09540 -0.00666 0.00000 -0.01625 -0.01625 2.07915 D1 0.41816 0.00050 0.00000 0.04975 0.04964 0.46780 D2 -3.02937 0.00024 0.00000 -0.01389 -0.01380 -3.04317 D3 -2.84939 -0.00004 0.00000 0.03819 0.03809 -2.81130 D4 -0.01374 -0.00029 0.00000 -0.02545 -0.02535 -0.03909 D5 0.01999 -0.00039 0.00000 -0.01681 -0.01685 0.00314 D6 3.00489 -0.00100 0.00000 -0.01834 -0.01838 2.98651 D7 -2.99751 0.00015 0.00000 -0.00497 -0.00497 -3.00248 D8 -0.01261 -0.00047 0.00000 -0.00650 -0.00650 -0.01911 D9 -0.34600 -0.00053 0.00000 -0.06231 -0.06222 -0.40822 D10 2.79038 -0.00009 0.00000 -0.06067 -0.06059 2.72979 D11 3.09077 -0.00028 0.00000 -0.00027 -0.00026 3.09052 D12 -0.05603 0.00016 0.00000 0.00137 0.00137 -0.05466 D13 -0.12100 0.00050 0.00000 0.04285 0.04289 -0.07810 D14 2.99797 0.00094 0.00000 0.04607 0.04609 3.04406 D15 3.02591 0.00005 0.00000 0.04119 0.04124 3.06715 D16 -0.13831 0.00050 0.00000 0.04441 0.04444 -0.09387 D17 -0.00853 -0.00024 0.00000 -0.00011 -0.00011 -0.00864 D18 -3.13672 -0.00024 0.00000 -0.00005 -0.00005 -3.13676 D19 3.12744 0.00023 0.00000 0.00164 0.00164 3.12908 D20 -0.00075 0.00023 0.00000 0.00170 0.00170 0.00095 D21 0.54910 -0.00008 0.00000 -0.01147 -0.01150 0.53760 D22 -2.88911 0.00078 0.00000 0.01410 0.01409 -2.87502 D23 -1.20139 0.00262 0.00000 0.01351 0.01350 -1.18789 D24 -2.57070 -0.00051 0.00000 -0.01458 -0.01458 -2.58528 D25 0.27428 0.00035 0.00000 0.01100 0.01101 0.28529 D26 1.96199 0.00218 0.00000 0.01041 0.01042 1.97241 D27 3.13481 -0.00023 0.00000 -0.00126 -0.00124 3.13356 D28 -0.01177 -0.00023 0.00000 0.00060 0.00061 -0.01116 D29 -0.03055 0.00023 0.00000 0.00212 0.00211 -0.02844 D30 3.10605 0.00023 0.00000 0.00398 0.00396 3.11002 D31 -0.50832 0.00004 0.00000 -0.00325 -0.00326 -0.51158 D32 2.79195 0.00069 0.00000 -0.00196 -0.00197 2.78998 D33 2.94230 -0.00088 0.00000 -0.03000 -0.03000 2.91229 D34 -0.04062 -0.00023 0.00000 -0.02870 -0.02872 -0.06933 D35 1.17989 -0.00253 0.00000 -0.03042 -0.03042 1.14947 D36 -1.80302 -0.00189 0.00000 -0.02912 -0.02914 -1.83216 D37 1.18917 0.00011 0.00000 0.00689 0.00697 1.19614 D38 -0.90677 -0.00047 0.00000 0.00842 0.00834 -0.89843 D39 -3.04489 -0.00024 0.00000 0.00768 0.00768 -3.03721 D40 1.85190 0.00001 0.00000 0.00725 0.00725 1.85915 Item Value Threshold Converged? Maximum Force 0.006662 0.000450 NO RMS Force 0.001035 0.000300 NO Maximum Displacement 0.114679 0.001800 NO RMS Displacement 0.029595 0.001200 NO Predicted change in Energy=-4.139345D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.552354 -0.359611 1.743547 2 6 0 0.183873 0.831195 1.134391 3 6 0 -1.062349 0.909403 0.344093 4 6 0 -1.555018 -0.388453 -0.191409 5 6 0 -0.668154 -1.557402 0.057962 6 6 0 0.119025 -1.589643 1.200521 7 1 0 -1.339788 3.017557 0.537622 8 1 0 1.276848 -0.361642 2.560608 9 1 0 0.591491 1.776994 1.496034 10 6 0 -1.690144 2.077196 0.140329 11 6 0 -2.719102 -0.539838 -0.837385 12 1 0 -0.856261 -2.460071 -0.525909 13 1 0 0.517838 -2.524339 1.582048 14 1 0 -3.064430 -1.486247 -1.228862 15 1 0 -2.603356 2.174700 -0.426650 16 1 0 -3.411201 0.270779 -1.018543 17 16 0 1.404815 0.387591 -0.760175 18 8 0 0.678455 -0.830983 -1.148451 19 8 0 2.758685 0.518438 -0.320166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387396 0.000000 3 C 2.485183 1.477754 0.000000 4 C 2.861102 2.503803 1.487924 0.000000 5 C 2.401154 2.755003 2.514436 1.488340 0.000000 6 C 1.412668 2.422609 2.893846 2.486513 1.387852 7 H 4.054592 2.730907 2.135120 3.489802 4.648808 8 H 1.092009 2.156745 3.464150 3.948896 3.387641 9 H 2.151250 1.091547 2.194281 3.484843 3.843560 10 C 3.679285 2.460207 1.341413 2.491533 3.776447 11 C 4.170865 3.767611 2.498203 1.339885 2.458347 12 H 3.398023 3.830262 3.486077 2.211731 1.091376 13 H 2.171018 3.401696 3.977450 3.464663 2.159719 14 H 4.815148 4.637560 3.495948 2.135364 2.720866 15 H 4.592493 3.465617 2.137691 2.779227 4.231836 16 H 4.871992 4.227736 2.789574 2.136388 3.467768 17 S 2.748385 2.297143 2.752925 3.112291 2.957963 18 O 2.932873 2.866847 2.878720 2.469851 1.948454 19 O 3.146073 2.973754 3.897999 4.409883 4.024341 6 7 8 9 10 6 C 0.000000 7 H 4.877895 0.000000 8 H 2.167574 4.728450 0.000000 9 H 3.412448 2.487446 2.485316 0.000000 10 C 4.224075 1.079291 4.539683 2.670939 0.000000 11 C 3.648303 4.055639 5.248402 4.666110 2.977171 12 H 2.165500 5.600831 4.298854 4.912938 4.661119 13 H 1.085482 5.937526 2.492174 4.302824 5.303571 14 H 4.005867 5.136059 5.871244 5.607098 4.057274 15 H 4.922329 1.799120 5.514773 3.749924 1.079319 16 H 4.565951 3.775870 5.931954 4.961182 2.751030 17 S 3.067090 4.016696 3.406658 2.771717 3.639292 18 O 2.531047 4.661267 3.786222 3.715159 3.965945 19 O 3.704633 4.876359 3.356969 3.095041 4.736441 11 12 13 14 15 11 C 0.000000 12 H 2.693416 0.000000 13 H 4.502186 2.517094 0.000000 14 H 1.080831 2.513660 4.670277 0.000000 15 H 2.747875 4.954119 5.988129 3.776065 0.000000 16 H 1.081166 3.771996 5.478422 1.803226 2.151248 17 S 4.227621 3.643696 3.840843 4.868787 4.401186 18 O 3.424167 2.323110 3.216968 3.800660 4.508371 19 O 5.603001 4.688463 4.230640 6.225204 5.613023 16 17 18 19 16 H 0.000000 17 S 4.824357 0.000000 18 O 4.237457 1.470809 0.000000 19 O 6.214223 1.429578 2.614260 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.573466 -0.394497 1.722851 2 6 0 0.210970 0.808942 1.135314 3 6 0 -1.046029 0.913421 0.365383 4 6 0 -1.563287 -0.370816 -0.179681 5 6 0 -0.687704 -1.554051 0.040464 6 6 0 0.116286 -1.611564 1.170254 7 1 0 -1.293601 3.022087 0.591158 8 1 0 1.310217 -0.416630 2.528575 9 1 0 0.636062 1.744593 1.503184 10 6 0 -1.661916 2.091637 0.186836 11 6 0 -2.738896 -0.498867 -0.809634 12 1 0 -0.896158 -2.446335 -0.552390 13 1 0 0.508910 -2.556247 1.533147 14 1 0 -3.102171 -1.435506 -1.208298 15 1 0 -2.582328 2.208221 -0.364687 16 1 0 -3.423282 0.322735 -0.969338 17 16 0 1.397204 0.375648 -0.783531 18 8 0 0.649550 -0.828375 -1.176753 19 8 0 2.759167 0.483561 -0.362694 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5615313 0.9436278 0.8586709 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 347.8309295517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2buta_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.008689 -0.004799 0.005199 Ang= -1.28 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) = 0.645132159440E-02 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030724 -0.000792528 0.000415085 2 6 0.000006391 0.000568392 -0.000096670 3 6 -0.000343051 0.000098123 -0.000012830 4 6 -0.000095764 -0.000011664 -0.000035478 5 6 -0.000108798 0.000016356 -0.000146178 6 6 0.000253419 0.000184686 0.000274168 7 1 -0.000001749 0.000003220 0.000001079 8 1 -0.000033347 -0.000004352 0.000036409 9 1 -0.000135242 0.000204579 0.000343770 10 6 -0.000019406 -0.000065860 0.000047167 11 6 0.000028764 0.000022171 -0.000019432 12 1 -0.000017484 -0.000053036 -0.000001136 13 1 -0.000033848 -0.000005326 0.000024993 14 1 -0.000001272 -0.000002239 0.000001397 15 1 0.000003001 -0.000001242 -0.000006855 16 1 0.000003778 0.000002545 -0.000003486 17 16 0.000386441 0.000097722 -0.000784890 18 8 -0.000163061 -0.000255199 -0.000118108 19 8 0.000240506 -0.000006347 0.000080994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792528 RMS 0.000214325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002576675 RMS 0.000411104 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06553 0.00096 0.01062 0.01128 0.01176 Eigenvalues --- 0.01704 0.01801 0.01925 0.01937 0.02065 Eigenvalues --- 0.02508 0.02910 0.04206 0.04410 0.04633 Eigenvalues --- 0.05490 0.07136 0.07771 0.08507 0.08520 Eigenvalues --- 0.08628 0.10164 0.10446 0.10676 0.10783 Eigenvalues --- 0.10922 0.13990 0.14625 0.14750 0.15829 Eigenvalues --- 0.17931 0.20416 0.25171 0.25953 0.26501 Eigenvalues --- 0.26843 0.26956 0.27352 0.27945 0.28070 Eigenvalues --- 0.28118 0.36723 0.37843 0.38837 0.45299 Eigenvalues --- 0.49965 0.54971 0.60194 0.72275 0.75692 Eigenvalues --- 0.77108 Eigenvectors required to have negative eigenvalues: R12 R18 D1 D9 R2 1 0.77662 -0.22393 -0.17662 0.16581 0.16073 D31 D21 R10 R1 D3 1 0.15379 -0.15135 -0.14701 -0.14422 -0.14401 RFO step: Lambda0=1.218827146D-05 Lambda=-4.50587858D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02126297 RMS(Int)= 0.00009126 Iteration 2 RMS(Cart)= 0.00016267 RMS(Int)= 0.00001876 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62180 0.00073 0.00000 0.00223 0.00224 2.62404 R2 2.66956 -0.00006 0.00000 -0.00205 -0.00203 2.66752 R3 2.06360 0.00001 0.00000 -0.00015 -0.00015 2.06345 R4 2.79255 0.00034 0.00000 0.00043 0.00042 2.79297 R5 2.06273 0.00024 0.00000 0.00056 0.00056 2.06328 R6 2.81177 0.00018 0.00000 -0.00001 -0.00003 2.81174 R7 2.53490 -0.00005 0.00000 -0.00009 -0.00009 2.53481 R8 2.81255 0.00019 0.00000 0.00041 0.00040 2.81296 R9 2.53202 -0.00002 0.00000 0.00013 0.00013 2.53214 R10 2.62266 0.00046 0.00000 0.00206 0.00207 2.62473 R11 2.06240 0.00005 0.00000 0.00051 0.00051 2.06291 R12 3.68204 0.00077 0.00000 -0.01138 -0.01138 3.67066 R13 2.05126 0.00000 0.00000 -0.00006 -0.00006 2.05121 R14 2.03956 0.00000 0.00000 0.00001 0.00001 2.03957 R15 2.03962 0.00000 0.00000 -0.00002 -0.00002 2.03960 R16 2.04247 0.00000 0.00000 0.00001 0.00001 2.04249 R17 2.04311 0.00000 0.00000 0.00002 0.00002 2.04313 R18 2.77943 0.00020 0.00000 0.00221 0.00221 2.78164 R19 2.70151 0.00025 0.00000 0.00063 0.00063 2.70214 A1 2.09104 0.00001 0.00000 -0.00081 -0.00082 2.09022 A2 2.10171 0.00002 0.00000 -0.00026 -0.00026 2.10145 A3 2.08232 0.00000 0.00000 0.00120 0.00121 2.08353 A4 2.09927 -0.00024 0.00000 -0.00347 -0.00355 2.09572 A5 2.09330 0.00009 0.00000 -0.00115 -0.00117 2.09213 A6 2.03337 0.00009 0.00000 -0.00060 -0.00062 2.03274 A7 2.01036 0.00006 0.00000 0.00043 0.00035 2.01071 A8 2.11998 0.00000 0.00000 -0.00065 -0.00062 2.11937 A9 2.15284 -0.00006 0.00000 0.00021 0.00024 2.15308 A10 2.01249 0.00024 0.00000 0.00000 -0.00008 2.01241 A11 2.16486 -0.00015 0.00000 0.00015 0.00018 2.16504 A12 2.10567 -0.00009 0.00000 -0.00006 -0.00003 2.10564 A13 2.08766 -0.00036 0.00000 0.00132 0.00129 2.08895 A14 2.04571 0.00013 0.00000 -0.00003 -0.00001 2.04570 A15 1.58606 0.00055 0.00000 -0.00183 -0.00184 1.58422 A16 2.11645 0.00013 0.00000 -0.00176 -0.00175 2.11470 A17 1.69753 0.00074 0.00000 0.00415 0.00415 1.70169 A18 1.66718 -0.00093 0.00000 -0.00070 -0.00070 1.66648 A19 2.06033 0.00027 0.00000 0.00034 0.00032 2.06065 A20 2.09665 -0.00007 0.00000 0.00117 0.00117 2.09783 A21 2.11502 -0.00016 0.00000 -0.00103 -0.00103 2.11399 A22 2.15396 0.00000 0.00000 -0.00011 -0.00011 2.15385 A23 2.15847 0.00000 0.00000 0.00017 0.00017 2.15864 A24 1.97069 0.00000 0.00000 -0.00006 -0.00006 1.97063 A25 2.15452 0.00000 0.00000 -0.00005 -0.00005 2.15447 A26 2.15582 0.00000 0.00000 0.00002 0.00002 2.15585 A27 1.97284 0.00000 0.00000 0.00002 0.00002 1.97286 A28 2.24565 -0.00008 0.00000 -0.00217 -0.00217 2.24348 A29 2.07915 0.00258 0.00000 0.00190 0.00190 2.08105 D1 0.46780 -0.00010 0.00000 0.00953 0.00951 0.47731 D2 -3.04317 -0.00026 0.00000 -0.00680 -0.00680 -3.04997 D3 -2.81130 0.00013 0.00000 0.01076 0.01074 -2.80056 D4 -0.03909 -0.00004 0.00000 -0.00557 -0.00557 -0.04466 D5 0.00314 0.00008 0.00000 0.00212 0.00211 0.00525 D6 2.98651 0.00036 0.00000 0.00535 0.00535 2.99186 D7 -3.00248 -0.00014 0.00000 0.00102 0.00101 -3.00147 D8 -0.01911 0.00014 0.00000 0.00425 0.00425 -0.01485 D9 -0.40822 0.00012 0.00000 -0.02389 -0.02389 -0.43211 D10 2.72979 -0.00007 0.00000 -0.02887 -0.02886 2.70093 D11 3.09052 0.00027 0.00000 -0.00802 -0.00803 3.08249 D12 -0.05466 0.00009 0.00000 -0.01300 -0.01300 -0.06766 D13 -0.07810 -0.00013 0.00000 0.02553 0.02553 -0.05257 D14 3.04406 -0.00032 0.00000 0.03081 0.03081 3.07488 D15 3.06715 0.00006 0.00000 0.03061 0.03062 3.09776 D16 -0.09387 -0.00014 0.00000 0.03589 0.03590 -0.05798 D17 -0.00864 0.00010 0.00000 0.00469 0.00469 -0.00395 D18 -3.13676 0.00009 0.00000 0.00434 0.00434 -3.13242 D19 3.12908 -0.00010 0.00000 -0.00070 -0.00070 3.12838 D20 0.00095 -0.00010 0.00000 -0.00105 -0.00105 -0.00010 D21 0.53760 0.00005 0.00000 -0.01517 -0.01517 0.52244 D22 -2.87502 -0.00032 0.00000 -0.01730 -0.01730 -2.89231 D23 -1.18789 -0.00107 0.00000 -0.01904 -0.01904 -1.20693 D24 -2.58528 0.00024 0.00000 -0.02026 -0.02025 -2.60553 D25 0.28529 -0.00014 0.00000 -0.02238 -0.02238 0.26291 D26 1.97241 -0.00089 0.00000 -0.02413 -0.02412 1.94829 D27 3.13356 0.00010 0.00000 -0.00094 -0.00094 3.13262 D28 -0.01116 0.00010 0.00000 -0.00063 -0.00063 -0.01179 D29 -0.02844 -0.00010 0.00000 0.00460 0.00460 -0.02384 D30 3.11002 -0.00010 0.00000 0.00492 0.00492 3.11493 D31 -0.51158 -0.00003 0.00000 0.00027 0.00028 -0.51130 D32 2.78998 -0.00033 0.00000 -0.00321 -0.00321 2.78677 D33 2.91229 0.00037 0.00000 0.00218 0.00219 2.91448 D34 -0.06933 0.00007 0.00000 -0.00130 -0.00130 -0.07063 D35 1.14947 0.00097 0.00000 0.00079 0.00079 1.15026 D36 -1.83216 0.00067 0.00000 -0.00269 -0.00269 -1.83485 D37 1.19614 -0.00003 0.00000 0.00138 0.00136 1.19750 D38 -0.89843 0.00018 0.00000 -0.00006 -0.00004 -0.89847 D39 -3.03721 0.00010 0.00000 0.00109 0.00109 -3.03612 D40 1.85915 -0.00001 0.00000 -0.00381 -0.00381 1.85534 Item Value Threshold Converged? Maximum Force 0.002577 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.071512 0.001800 NO RMS Displacement 0.021268 0.001200 NO Predicted change in Energy=-1.662512D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.556936 -0.351640 1.743060 2 6 0 0.190935 0.836701 1.124958 3 6 0 -1.063805 0.911345 0.347482 4 6 0 -1.551764 -0.385752 -0.194089 5 6 0 -0.669617 -1.556134 0.066310 6 6 0 0.118179 -1.582838 1.209920 7 1 0 -1.358223 3.014515 0.567229 8 1 0 1.282149 -0.349426 2.559377 9 1 0 0.598277 1.784104 1.483593 10 6 0 -1.705276 2.075127 0.164761 11 6 0 -2.705243 -0.534559 -0.859533 12 1 0 -0.862463 -2.464157 -0.508146 13 1 0 0.509715 -2.517133 1.599791 14 1 0 -3.046521 -1.480429 -1.255849 15 1 0 -2.626933 2.170087 -0.388808 16 1 0 -3.391795 0.277848 -1.053414 17 16 0 1.405941 0.370896 -0.777051 18 8 0 0.670995 -0.849158 -1.148591 19 8 0 2.762092 0.496227 -0.341394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388582 0.000000 3 C 2.483862 1.477975 0.000000 4 C 2.863621 2.504252 1.487907 0.000000 5 C 2.401401 2.754441 2.514537 1.488552 0.000000 6 C 1.411593 2.422123 2.891684 2.488567 1.388949 7 H 4.047396 2.730170 2.135016 3.489825 4.649294 8 H 1.091930 2.157592 3.462011 3.951450 3.388350 9 H 2.151844 1.091842 2.194304 3.485050 3.843623 10 C 3.673939 2.459938 1.341366 2.491639 3.777346 11 C 4.177172 3.769139 2.498369 1.339952 2.458572 12 H 3.397844 3.830449 3.488073 2.212133 1.091647 13 H 2.170741 3.402247 3.974758 3.465614 2.160070 14 H 4.822088 4.638800 3.496058 2.135404 2.720940 15 H 4.587046 3.465514 2.137738 2.779607 4.233550 16 H 4.879447 4.230080 2.789869 2.136473 3.468073 17 S 2.755689 2.304528 2.767003 3.108116 2.955105 18 O 2.936355 2.870819 2.889141 2.463023 1.942432 19 O 3.150641 2.979423 3.909522 4.405559 4.019333 6 7 8 9 10 6 C 0.000000 7 H 4.871188 0.000000 8 H 2.167294 4.717660 0.000000 9 H 3.411992 2.486268 2.485345 0.000000 10 C 4.218774 1.079294 4.531815 2.670276 0.000000 11 C 3.654208 4.055372 5.255713 4.666871 2.976504 12 H 2.165671 5.605181 4.298970 4.914113 4.665644 13 H 1.085452 5.929123 2.493273 4.303717 5.296635 14 H 4.013208 5.136000 5.879839 5.607698 4.056976 15 H 4.916911 1.799081 5.506420 3.749247 1.079309 16 H 4.572172 3.775082 5.940663 4.962448 2.749274 17 S 3.069766 4.054185 3.415543 2.785676 3.670298 18 O 2.531100 4.689321 3.791077 3.723943 3.990364 19 O 3.703966 4.913692 3.364496 3.109872 4.765134 11 12 13 14 15 11 C 0.000000 12 H 2.691219 0.000000 13 H 4.507197 2.515765 0.000000 14 H 1.080837 2.509361 4.677205 0.000000 15 H 2.746420 4.960223 5.980226 3.775458 0.000000 16 H 1.081179 3.770070 5.483903 1.803256 2.146458 17 S 4.210521 3.640809 3.846207 4.845728 4.433046 18 O 3.403162 2.317301 3.218968 3.772259 4.535354 19 O 5.587732 4.682849 4.233408 6.203498 5.643195 16 17 18 19 16 H 0.000000 17 S 4.806590 0.000000 18 O 4.217281 1.471978 0.000000 19 O 6.198789 1.429913 2.614252 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.573446 -0.338926 1.736901 2 6 0 0.202435 0.844988 1.113316 3 6 0 -1.060158 0.915063 0.348226 4 6 0 -1.555121 -0.385639 -0.178131 5 6 0 -0.671653 -1.555010 0.082333 6 6 0 0.127843 -1.573724 1.217954 7 1 0 -1.349939 3.020238 0.554524 8 1 0 1.307025 -0.331206 2.545674 9 1 0 0.614509 1.794674 1.460317 10 6 0 -1.702170 2.078152 0.163010 11 6 0 -2.715555 -0.538254 -0.830492 12 1 0 -0.871421 -2.467261 -0.482986 13 1 0 0.522323 -2.505414 1.611077 14 1 0 -3.061956 -1.486781 -1.215863 15 1 0 -2.629370 2.169891 -0.381777 16 1 0 -3.403154 0.273438 -1.023653 17 16 0 1.397273 0.362875 -0.797385 18 8 0 0.657174 -0.859160 -1.151788 19 8 0 2.757977 0.489976 -0.376694 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5564253 0.9407867 0.8598020 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 347.7282740928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2buta_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 0.012005 0.001195 -0.004562 Ang= 1.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644832536688E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111612 0.000112569 -0.000240910 2 6 -0.000098045 -0.000059171 0.000208346 3 6 0.000155395 0.000000086 -0.000086363 4 6 -0.000034216 -0.000035008 -0.000020138 5 6 0.000256713 0.000084624 -0.000201183 6 6 -0.000139730 -0.000064543 -0.000009811 7 1 0.000001049 -0.000003166 0.000000868 8 1 0.000018782 -0.000008959 -0.000023636 9 1 0.000090686 -0.000071649 -0.000166133 10 6 0.000046048 -0.000007689 -0.000111481 11 6 -0.000016937 0.000009980 0.000075297 12 1 -0.000041982 0.000013571 0.000038071 13 1 0.000040764 0.000014383 -0.000022695 14 1 0.000001809 -0.000000153 -0.000000772 15 1 0.000004580 -0.000006257 0.000003842 16 1 0.000004708 -0.000001055 0.000006686 17 16 -0.000220608 0.000058325 0.000412628 18 8 -0.000094384 -0.000051068 0.000151874 19 8 -0.000086245 0.000015180 -0.000014490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412628 RMS 0.000106356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001430657 RMS 0.000222310 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06794 0.00135 0.01074 0.01151 0.01177 Eigenvalues --- 0.01711 0.01826 0.01930 0.01938 0.02070 Eigenvalues --- 0.02513 0.02914 0.04215 0.04410 0.04636 Eigenvalues --- 0.05493 0.07185 0.07770 0.08511 0.08520 Eigenvalues --- 0.08631 0.10160 0.10442 0.10677 0.10783 Eigenvalues --- 0.10917 0.13995 0.14622 0.14746 0.15831 Eigenvalues --- 0.17936 0.20419 0.25245 0.25952 0.26507 Eigenvalues --- 0.26843 0.26957 0.27351 0.27945 0.28072 Eigenvalues --- 0.28118 0.36721 0.37841 0.38836 0.45299 Eigenvalues --- 0.49974 0.54969 0.60224 0.72424 0.75694 Eigenvalues --- 0.77115 Eigenvectors required to have negative eigenvalues: R12 R18 D9 D1 R2 1 0.76358 -0.22470 0.19499 -0.18806 0.16131 D3 D10 D31 R10 R1 1 -0.15442 0.15336 0.14945 -0.14663 -0.14571 RFO step: Lambda0=6.552236150D-06 Lambda=-2.44341572D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02072522 RMS(Int)= 0.00009248 Iteration 2 RMS(Cart)= 0.00016499 RMS(Int)= 0.00002096 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62404 -0.00015 0.00000 -0.00089 -0.00088 2.62316 R2 2.66752 -0.00003 0.00000 0.00052 0.00054 2.66806 R3 2.06345 -0.00001 0.00000 0.00008 0.00008 2.06352 R4 2.79297 -0.00006 0.00000 -0.00041 -0.00042 2.79255 R5 2.06328 -0.00008 0.00000 -0.00024 -0.00024 2.06304 R6 2.81174 -0.00005 0.00000 0.00015 0.00013 2.81186 R7 2.53481 -0.00003 0.00000 0.00008 0.00008 2.53490 R8 2.81296 -0.00008 0.00000 0.00018 0.00017 2.81313 R9 2.53214 -0.00003 0.00000 -0.00025 -0.00025 2.53189 R10 2.62473 -0.00014 0.00000 -0.00030 -0.00029 2.62444 R11 2.06291 -0.00002 0.00000 -0.00014 -0.00014 2.06277 R12 3.67066 -0.00061 0.00000 -0.00232 -0.00232 3.66834 R13 2.05121 -0.00001 0.00000 -0.00009 -0.00009 2.05111 R14 2.03957 0.00000 0.00000 -0.00004 -0.00004 2.03953 R15 2.03960 -0.00001 0.00000 -0.00004 -0.00004 2.03956 R16 2.04249 0.00000 0.00000 -0.00001 -0.00001 2.04247 R17 2.04313 0.00000 0.00000 0.00001 0.00001 2.04314 R18 2.78164 0.00001 0.00000 -0.00047 -0.00047 2.78116 R19 2.70214 -0.00008 0.00000 -0.00049 -0.00049 2.70166 A1 2.09022 -0.00001 0.00000 0.00093 0.00091 2.09113 A2 2.10145 0.00000 0.00000 -0.00022 -0.00021 2.10124 A3 2.08353 0.00000 0.00000 -0.00066 -0.00065 2.08288 A4 2.09572 0.00009 0.00000 0.00309 0.00302 2.09874 A5 2.09213 -0.00001 0.00000 0.00028 0.00028 2.09241 A6 2.03274 -0.00002 0.00000 0.00018 0.00019 2.03293 A7 2.01071 -0.00001 0.00000 0.00006 -0.00004 2.01067 A8 2.11937 0.00004 0.00000 0.00075 0.00080 2.12016 A9 2.15308 -0.00003 0.00000 -0.00077 -0.00073 2.15235 A10 2.01241 -0.00012 0.00000 -0.00028 -0.00037 2.01204 A11 2.16504 0.00004 0.00000 0.00003 0.00007 2.16512 A12 2.10564 0.00009 0.00000 0.00017 0.00022 2.10586 A13 2.08895 0.00020 0.00000 -0.00219 -0.00223 2.08672 A14 2.04570 -0.00006 0.00000 0.00018 0.00020 2.04590 A15 1.58422 -0.00034 0.00000 0.00463 0.00463 1.58886 A16 2.11470 -0.00009 0.00000 0.00100 0.00101 2.11571 A17 1.70169 -0.00035 0.00000 -0.00048 -0.00047 1.70121 A18 1.66648 0.00052 0.00000 -0.00043 -0.00043 1.66605 A19 2.06065 -0.00011 0.00000 -0.00033 -0.00034 2.06031 A20 2.09783 0.00001 0.00000 -0.00027 -0.00026 2.09756 A21 2.11399 0.00008 0.00000 0.00043 0.00044 2.11443 A22 2.15385 0.00000 0.00000 0.00007 0.00007 2.15391 A23 2.15864 -0.00001 0.00000 -0.00012 -0.00012 2.15852 A24 1.97063 0.00001 0.00000 0.00005 0.00005 1.97068 A25 2.15447 0.00000 0.00000 0.00010 0.00010 2.15458 A26 2.15585 -0.00001 0.00000 -0.00012 -0.00012 2.15573 A27 1.97286 0.00000 0.00000 0.00002 0.00002 1.97288 A28 2.24348 0.00006 0.00000 0.00121 0.00121 2.24469 A29 2.08105 -0.00143 0.00000 0.00049 0.00049 2.08154 D1 0.47731 -0.00002 0.00000 -0.00837 -0.00839 0.46892 D2 -3.04997 0.00014 0.00000 0.00215 0.00214 -3.04783 D3 -2.80056 -0.00012 0.00000 -0.00802 -0.00803 -2.80860 D4 -0.04466 0.00004 0.00000 0.00250 0.00250 -0.04216 D5 0.00525 -0.00004 0.00000 -0.00229 -0.00229 0.00296 D6 2.99186 -0.00019 0.00000 -0.00346 -0.00346 2.98841 D7 -3.00147 0.00006 0.00000 -0.00267 -0.00268 -3.00415 D8 -0.01485 -0.00009 0.00000 -0.00384 -0.00384 -0.01870 D9 -0.43211 0.00003 0.00000 0.02410 0.02410 -0.40801 D10 2.70093 0.00012 0.00000 0.02859 0.02859 2.72952 D11 3.08249 -0.00012 0.00000 0.01393 0.01393 3.09641 D12 -0.06766 -0.00004 0.00000 0.01842 0.01842 -0.04924 D13 -0.05257 0.00001 0.00000 -0.02777 -0.02777 -0.08033 D14 3.07488 0.00011 0.00000 -0.03340 -0.03340 3.04148 D15 3.09776 -0.00008 0.00000 -0.03237 -0.03236 3.06540 D16 -0.05798 0.00002 0.00000 -0.03799 -0.03799 -0.09597 D17 -0.00395 -0.00005 0.00000 -0.00445 -0.00445 -0.00840 D18 -3.13242 -0.00005 0.00000 -0.00428 -0.00428 -3.13671 D19 3.12838 0.00005 0.00000 0.00041 0.00041 3.12879 D20 -0.00010 0.00005 0.00000 0.00059 0.00059 0.00049 D21 0.52244 -0.00001 0.00000 0.01833 0.01833 0.54076 D22 -2.89231 0.00016 0.00000 0.01449 0.01450 -2.87782 D23 -1.20693 0.00056 0.00000 0.01643 0.01643 -1.19050 D24 -2.60553 -0.00011 0.00000 0.02375 0.02375 -2.58178 D25 0.26291 0.00006 0.00000 0.01992 0.01992 0.28282 D26 1.94829 0.00046 0.00000 0.02185 0.02186 1.97014 D27 3.13262 -0.00005 0.00000 0.00120 0.00120 3.13382 D28 -0.01179 -0.00006 0.00000 0.00089 0.00089 -0.01090 D29 -0.02384 0.00005 0.00000 -0.00472 -0.00472 -0.02856 D30 3.11493 0.00005 0.00000 -0.00503 -0.00503 3.10990 D31 -0.51130 0.00003 0.00000 -0.00229 -0.00228 -0.51358 D32 2.78677 0.00019 0.00000 -0.00104 -0.00104 2.78574 D33 2.91448 -0.00016 0.00000 0.00186 0.00187 2.91635 D34 -0.07063 0.00000 0.00000 0.00311 0.00311 -0.06752 D35 1.15026 -0.00053 0.00000 0.00242 0.00243 1.15269 D36 -1.83485 -0.00037 0.00000 0.00367 0.00367 -1.83118 D37 1.19750 -0.00002 0.00000 0.00007 0.00005 1.19755 D38 -0.89847 -0.00014 0.00000 0.00159 0.00161 -0.89686 D39 -3.03612 -0.00009 0.00000 0.00076 0.00076 -3.03536 D40 1.85534 -0.00002 0.00000 -0.00140 -0.00140 1.85394 Item Value Threshold Converged? Maximum Force 0.001431 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.071984 0.001800 NO RMS Displacement 0.020723 0.001200 NO Predicted change in Energy=-9.050006D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551562 -0.358715 1.745121 2 6 0 0.183110 0.833070 1.136218 3 6 0 -1.062316 0.910652 0.344605 4 6 0 -1.553785 -0.387188 -0.192175 5 6 0 -0.664542 -1.555136 0.055222 6 6 0 0.120879 -1.587896 1.200119 7 1 0 -1.342290 3.018332 0.539182 8 1 0 1.273164 -0.360351 2.564686 9 1 0 0.586216 1.778875 1.503370 10 6 0 -1.691244 2.077855 0.140973 11 6 0 -2.718312 -0.539656 -0.836960 12 1 0 -0.853176 -2.458628 -0.527574 13 1 0 0.517876 -2.523115 1.582035 14 1 0 -3.062679 -1.486141 -1.229095 15 1 0 -2.603928 2.174748 -0.426900 16 1 0 -3.411809 0.270169 -1.016400 17 16 0 1.407382 0.383643 -0.766720 18 8 0 0.675851 -0.834554 -1.149923 19 8 0 2.761619 0.509662 -0.326179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388118 0.000000 3 C 2.485425 1.477753 0.000000 4 C 2.861191 2.504089 1.487974 0.000000 5 C 2.401269 2.755103 2.514374 1.488643 0.000000 6 C 1.411879 2.422609 2.893890 2.486902 1.388794 7 H 4.055294 2.731055 2.135078 3.489582 4.648673 8 H 1.091970 2.157081 3.463910 3.948752 3.388159 9 H 2.151496 1.091715 2.194129 3.485155 3.844107 10 C 3.679721 2.460326 1.341410 2.491249 3.776254 11 C 4.170367 3.767766 2.498363 1.339820 2.458691 12 H 3.398244 3.831105 3.486615 2.212285 1.091573 13 H 2.170797 3.402176 3.977310 3.464359 2.160151 14 H 4.814539 4.637735 3.496084 2.135336 2.721266 15 H 4.592736 3.465691 2.137692 2.778743 4.231512 16 H 4.871325 4.227773 2.789744 2.136287 3.468082 17 S 2.755515 2.306946 2.759020 3.113325 2.954204 18 O 2.936520 2.872317 2.881073 2.467528 1.941203 19 O 3.150986 2.981930 3.902976 4.409649 4.018388 6 7 8 9 10 6 C 0.000000 7 H 4.878016 0.000000 8 H 2.167180 4.728506 0.000000 9 H 3.412279 2.486976 2.484870 0.000000 10 C 4.224135 1.079275 4.539488 2.670644 0.000000 11 C 3.648220 4.055426 5.247402 4.666116 2.977010 12 H 2.166075 5.601275 4.299553 4.914572 4.661437 13 H 1.085403 5.937625 2.492711 4.303252 5.303376 14 H 4.005806 5.135837 5.870240 5.607239 4.057092 15 H 4.922322 1.799077 5.514359 3.749624 1.079287 16 H 4.565660 3.775598 5.930490 4.960811 2.750924 17 S 3.067656 4.025874 3.416110 2.788242 3.646334 18 O 2.529470 4.665908 3.792094 3.725320 3.968839 19 O 3.701735 4.887161 3.365935 3.112961 4.743991 11 12 13 14 15 11 C 0.000000 12 H 2.693864 0.000000 13 H 4.500951 2.516822 0.000000 14 H 1.080829 2.513914 4.668848 0.000000 15 H 2.747585 4.954133 5.987604 3.775722 0.000000 16 H 1.081182 3.772518 5.476927 1.803263 2.151186 17 S 4.228329 3.639480 3.841498 4.867373 4.406148 18 O 3.421295 2.315785 3.215555 3.795713 4.509502 19 O 5.602822 4.681672 4.227694 6.222615 5.618875 16 17 18 19 16 H 0.000000 17 S 4.826989 0.000000 18 O 4.236415 1.471728 0.000000 19 O 6.216509 1.429656 2.614555 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.569504 -0.382274 1.729255 2 6 0 0.204060 0.818022 1.135442 3 6 0 -1.050786 0.913689 0.360869 4 6 0 -1.561008 -0.374964 -0.180529 5 6 0 -0.679319 -1.552980 0.045219 6 6 0 0.120580 -1.602749 1.179430 7 1 0 -1.308967 3.022038 0.577119 8 1 0 1.301649 -0.397524 2.539274 9 1 0 0.620515 1.756934 1.505375 10 6 0 -1.671632 2.088235 0.175472 11 6 0 -2.735158 -0.511332 -0.811318 12 1 0 -0.883745 -2.449645 -0.542772 13 1 0 0.513956 -2.544786 1.548106 14 1 0 -3.093211 -1.451237 -1.207005 15 1 0 -2.590695 2.198271 -0.379573 16 1 0 -3.423510 0.306237 -0.974741 17 16 0 1.399353 0.374107 -0.787112 18 8 0 0.651821 -0.834077 -1.171133 19 8 0 2.760293 0.484091 -0.363248 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5598023 0.9421798 0.8585563 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 347.7618806390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2buta_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.009256 -0.000480 0.003175 Ang= -1.12 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) = 0.644150683496E-02 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030853 0.000008386 -0.000027517 2 6 0.000040542 -0.000023035 -0.000082692 3 6 0.000017413 0.000008923 -0.000029411 4 6 0.000001102 -0.000006949 0.000046010 5 6 0.000062410 0.000008800 -0.000083758 6 6 -0.000011805 -0.000006552 -0.000000171 7 1 0.000001426 0.000000444 -0.000001486 8 1 0.000004253 -0.000000066 -0.000003844 9 1 0.000040597 -0.000025257 -0.000070318 10 6 -0.000013666 -0.000003621 0.000018258 11 6 0.000020451 0.000007765 -0.000038048 12 1 -0.000011905 0.000005261 0.000017990 13 1 0.000001621 0.000000640 0.000002637 14 1 -0.000000695 -0.000000372 0.000001058 15 1 -0.000000669 0.000000051 0.000000724 16 1 0.000000695 0.000000398 -0.000001156 17 16 -0.000090400 0.000066049 0.000197854 18 8 -0.000071438 -0.000045290 0.000052455 19 8 -0.000020785 0.000004425 0.000001417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197854 RMS 0.000041391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000657983 RMS 0.000104118 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08847 0.00209 0.01024 0.01105 0.01141 Eigenvalues --- 0.01678 0.01771 0.01923 0.01938 0.02062 Eigenvalues --- 0.02524 0.02912 0.04176 0.04409 0.04619 Eigenvalues --- 0.05492 0.07491 0.07800 0.08520 0.08569 Eigenvalues --- 0.08764 0.10163 0.10446 0.10681 0.10783 Eigenvalues --- 0.10921 0.14040 0.14634 0.14750 0.15911 Eigenvalues --- 0.18075 0.20542 0.25945 0.26160 0.26766 Eigenvalues --- 0.26847 0.26967 0.27388 0.27945 0.28106 Eigenvalues --- 0.28145 0.36727 0.37843 0.38872 0.45307 Eigenvalues --- 0.50068 0.54985 0.60502 0.73739 0.75733 Eigenvalues --- 0.77195 Eigenvectors required to have negative eigenvalues: R12 R18 R2 D1 D9 1 0.78739 -0.22634 0.15986 -0.15944 0.15493 R10 R1 D31 D3 D21 1 -0.14429 -0.14306 0.13937 -0.13680 -0.13209 RFO step: Lambda0=1.673562567D-06 Lambda=-3.48528950D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00539945 RMS(Int)= 0.00000701 Iteration 2 RMS(Cart)= 0.00001251 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62316 -0.00001 0.00000 -0.00014 -0.00014 2.62303 R2 2.66806 -0.00003 0.00000 0.00033 0.00033 2.66839 R3 2.06352 0.00000 0.00000 -0.00001 -0.00001 2.06351 R4 2.79255 -0.00001 0.00000 0.00016 0.00016 2.79271 R5 2.06304 -0.00003 0.00000 0.00000 0.00000 2.06304 R6 2.81186 -0.00004 0.00000 -0.00001 -0.00001 2.81185 R7 2.53490 0.00000 0.00000 -0.00003 -0.00003 2.53486 R8 2.81313 -0.00003 0.00000 -0.00020 -0.00020 2.81293 R9 2.53189 0.00000 0.00000 0.00009 0.00009 2.53199 R10 2.62444 -0.00004 0.00000 -0.00047 -0.00047 2.62397 R11 2.06277 -0.00001 0.00000 -0.00007 -0.00007 2.06271 R12 3.66834 -0.00027 0.00000 0.00439 0.00439 3.67273 R13 2.05111 0.00000 0.00000 0.00007 0.00007 2.05118 R14 2.03953 0.00000 0.00000 0.00002 0.00002 2.03955 R15 2.03956 0.00000 0.00000 0.00002 0.00002 2.03958 R16 2.04247 0.00000 0.00000 0.00001 0.00001 2.04248 R17 2.04314 0.00000 0.00000 -0.00001 -0.00001 2.04312 R18 2.78116 0.00005 0.00000 -0.00038 -0.00038 2.78078 R19 2.70166 -0.00002 0.00000 0.00006 0.00006 2.70172 A1 2.09113 -0.00002 0.00000 -0.00011 -0.00011 2.09102 A2 2.10124 0.00000 0.00000 0.00016 0.00016 2.10141 A3 2.08288 0.00001 0.00000 -0.00006 -0.00006 2.08281 A4 2.09874 0.00004 0.00000 -0.00037 -0.00037 2.09837 A5 2.09241 -0.00002 0.00000 0.00030 0.00030 2.09271 A6 2.03293 -0.00001 0.00000 0.00018 0.00018 2.03311 A7 2.01067 -0.00002 0.00000 0.00006 0.00006 2.01072 A8 2.12016 0.00001 0.00000 -0.00024 -0.00024 2.11992 A9 2.15235 0.00001 0.00000 0.00018 0.00018 2.15253 A10 2.01204 -0.00004 0.00000 0.00036 0.00035 2.01239 A11 2.16512 0.00002 0.00000 -0.00023 -0.00023 2.16488 A12 2.10586 0.00002 0.00000 -0.00009 -0.00009 2.10577 A13 2.08672 0.00010 0.00000 0.00097 0.00096 2.08768 A14 2.04590 -0.00003 0.00000 -0.00021 -0.00021 2.04569 A15 1.58886 -0.00016 0.00000 -0.00206 -0.00206 1.58679 A16 2.11571 -0.00004 0.00000 -0.00013 -0.00013 2.11558 A17 1.70121 -0.00017 0.00000 -0.00095 -0.00095 1.70026 A18 1.66605 0.00025 0.00000 0.00077 0.00077 1.66681 A19 2.06031 -0.00006 0.00000 0.00022 0.00022 2.06053 A20 2.09756 0.00001 0.00000 -0.00031 -0.00031 2.09725 A21 2.11443 0.00004 0.00000 0.00004 0.00004 2.11447 A22 2.15391 0.00000 0.00000 -0.00001 -0.00001 2.15391 A23 2.15852 0.00000 0.00000 0.00001 0.00001 2.15853 A24 1.97068 0.00000 0.00000 -0.00001 -0.00001 1.97068 A25 2.15458 0.00000 0.00000 -0.00004 -0.00004 2.15453 A26 2.15573 0.00000 0.00000 0.00005 0.00005 2.15578 A27 1.97288 0.00000 0.00000 -0.00001 -0.00001 1.97287 A28 2.24469 0.00002 0.00000 0.00016 0.00016 2.24484 A29 2.08154 -0.00066 0.00000 -0.00077 -0.00077 2.08076 D1 0.46892 0.00003 0.00000 0.00029 0.00029 0.46921 D2 -3.04783 0.00006 0.00000 0.00064 0.00064 -3.04720 D3 -2.80860 -0.00002 0.00000 0.00022 0.00022 -2.80838 D4 -0.04216 0.00000 0.00000 0.00056 0.00056 -0.04160 D5 0.00296 -0.00002 0.00000 0.00116 0.00116 0.00412 D6 2.98841 -0.00009 0.00000 0.00082 0.00082 2.98922 D7 -3.00415 0.00003 0.00000 0.00122 0.00122 -3.00293 D8 -0.01870 -0.00004 0.00000 0.00087 0.00087 -0.01782 D9 -0.40801 -0.00005 0.00000 -0.00477 -0.00477 -0.41278 D10 2.72952 0.00000 0.00000 -0.00573 -0.00573 2.72380 D11 3.09641 -0.00007 0.00000 -0.00514 -0.00514 3.09128 D12 -0.04924 -0.00002 0.00000 -0.00609 -0.00609 -0.05533 D13 -0.08033 0.00005 0.00000 0.00730 0.00730 -0.07303 D14 3.04148 0.00011 0.00000 0.00920 0.00920 3.05068 D15 3.06540 0.00001 0.00000 0.00828 0.00828 3.07368 D16 -0.09597 0.00007 0.00000 0.01018 0.01018 -0.08579 D17 -0.00840 -0.00002 0.00000 0.00103 0.00103 -0.00738 D18 -3.13671 -0.00002 0.00000 0.00102 0.00102 -3.13569 D19 3.12879 0.00003 0.00000 -0.00001 -0.00001 3.12879 D20 0.00049 0.00003 0.00000 -0.00002 -0.00002 0.00048 D21 0.54076 -0.00002 0.00000 -0.00611 -0.00611 0.53465 D22 -2.87782 0.00007 0.00000 -0.00370 -0.00370 -2.88151 D23 -1.19050 0.00026 0.00000 -0.00392 -0.00392 -1.19442 D24 -2.58178 -0.00007 0.00000 -0.00793 -0.00793 -2.58971 D25 0.28282 0.00002 0.00000 -0.00552 -0.00552 0.27730 D26 1.97014 0.00021 0.00000 -0.00575 -0.00574 1.96440 D27 3.13382 -0.00003 0.00000 -0.00051 -0.00051 3.13332 D28 -0.01090 -0.00003 0.00000 -0.00049 -0.00049 -0.01140 D29 -0.02856 0.00003 0.00000 0.00149 0.00149 -0.02707 D30 3.10990 0.00003 0.00000 0.00150 0.00150 3.11140 D31 -0.51358 0.00000 0.00000 0.00166 0.00166 -0.51192 D32 2.78574 0.00008 0.00000 0.00204 0.00204 2.78778 D33 2.91635 -0.00009 0.00000 -0.00085 -0.00084 2.91550 D34 -0.06752 -0.00002 0.00000 -0.00047 -0.00047 -0.06799 D35 1.15269 -0.00026 0.00000 -0.00112 -0.00112 1.15157 D36 -1.83118 -0.00019 0.00000 -0.00074 -0.00074 -1.83192 D37 1.19755 0.00000 0.00000 -0.00093 -0.00093 1.19662 D38 -0.89686 -0.00006 0.00000 -0.00149 -0.00149 -0.89835 D39 -3.03536 -0.00003 0.00000 -0.00133 -0.00133 -3.03669 D40 1.85394 -0.00001 0.00000 0.00210 0.00210 1.85605 Item Value Threshold Converged? Maximum Force 0.000658 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.019924 0.001800 NO RMS Displacement 0.005400 0.001200 NO Predicted change in Energy=-9.058458D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.553430 -0.357343 1.744434 2 6 0 0.184867 0.833536 1.133989 3 6 0 -1.062750 0.910467 0.345611 4 6 0 -1.553568 -0.387206 -0.192152 5 6 0 -0.666953 -1.556171 0.059194 6 6 0 0.119907 -1.587237 1.202850 7 1 0 -1.345729 3.017222 0.545665 8 1 0 1.277052 -0.358288 2.562210 9 1 0 0.590228 1.779747 1.497594 10 6 0 -1.694401 2.076981 0.146626 11 6 0 -2.714908 -0.538169 -0.843111 12 1 0 -0.857060 -2.460739 -0.521383 13 1 0 0.516350 -2.522063 1.586404 14 1 0 -3.058757 -1.484386 -1.236355 15 1 0 -2.609190 2.173499 -0.417939 16 1 0 -3.406050 0.272675 -1.026943 17 16 0 1.405713 0.381399 -0.768286 18 8 0 0.675016 -0.837759 -1.149236 19 8 0 2.760383 0.509458 -0.329569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388047 0.000000 3 C 2.485173 1.477839 0.000000 4 C 2.861939 2.504200 1.487967 0.000000 5 C 2.401365 2.755264 2.514556 1.488536 0.000000 6 C 1.412054 2.422624 2.893452 2.487293 1.388547 7 H 4.053584 2.730812 2.135068 3.489656 4.649012 8 H 1.091965 2.157111 3.463773 3.949653 3.388092 9 H 2.151612 1.091715 2.194322 3.485224 3.844196 10 C 3.678541 2.460221 1.341392 2.491349 3.776650 11 C 4.172543 3.768182 2.498246 1.339869 2.458577 12 H 3.398188 3.831203 3.486978 2.212025 1.091537 13 H 2.170797 3.402147 3.976857 3.464887 2.159983 14 H 4.816972 4.638145 3.495995 2.135359 2.721090 15 H 4.591642 3.465650 2.137693 2.778943 4.232065 16 H 4.873903 4.228342 2.789576 2.136354 3.468000 17 S 2.754249 2.305113 2.759346 3.111274 2.955477 18 O 2.935797 2.871688 2.882827 2.466899 1.943527 19 O 3.150155 2.979986 3.902951 4.408295 4.020521 6 7 8 9 10 6 C 0.000000 7 H 4.876579 0.000000 8 H 2.167293 4.726468 0.000000 9 H 3.412427 2.487055 2.485221 0.000000 10 C 4.223011 1.079286 4.538184 2.670767 0.000000 11 C 3.650024 4.055140 5.250173 4.666429 2.976579 12 H 2.165744 5.602272 4.299218 4.914532 4.662433 13 H 1.085440 5.935837 2.492546 4.303360 5.302036 14 H 4.008018 5.135614 5.873366 5.607507 4.056777 15 H 4.921185 1.799093 5.513085 3.749745 1.079300 16 H 4.567671 3.774991 5.933934 4.961330 2.750005 17 S 3.068258 4.030442 3.414073 2.784709 3.650037 18 O 2.530251 4.670864 3.790405 3.723470 3.973550 19 O 3.703587 4.890304 3.363872 3.108332 4.746472 11 12 13 14 15 11 C 0.000000 12 H 2.692839 0.000000 13 H 4.503267 2.516502 0.000000 14 H 1.080832 2.512354 4.671845 0.000000 15 H 2.746833 4.955483 5.986208 3.775186 0.000000 16 H 1.081175 3.771537 5.479541 1.803255 2.149186 17 S 4.222644 3.641271 3.842607 4.861249 4.410647 18 O 3.416877 2.318517 3.216486 3.790353 4.515359 19 O 5.598220 4.684523 4.230456 6.217723 5.622202 16 17 18 19 16 H 0.000000 17 S 4.819936 0.000000 18 O 4.231207 1.471525 0.000000 19 O 6.210257 1.429687 2.614499 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571853 -0.375627 1.729816 2 6 0 0.205144 0.821963 1.131505 3 6 0 -1.051795 0.913810 0.359705 4 6 0 -1.559921 -0.376501 -0.179695 5 6 0 -0.679637 -1.554073 0.053036 6 6 0 0.121514 -1.598597 1.186278 7 1 0 -1.315159 3.021467 0.576354 8 1 0 1.305848 -0.387484 2.538209 9 1 0 0.622757 1.762604 1.495697 10 6 0 -1.676494 2.086563 0.176040 11 6 0 -2.730676 -0.514087 -0.816602 12 1 0 -0.884458 -2.453436 -0.530614 13 1 0 0.515266 -2.538949 1.558941 14 1 0 -3.087162 -1.455041 -1.211219 15 1 0 -2.597621 2.193931 -0.376123 16 1 0 -3.417539 0.303396 -0.986543 17 16 0 1.397860 0.371999 -0.789044 18 8 0 0.652522 -0.838863 -1.168082 19 8 0 2.759023 0.486466 -0.366981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587532 0.9422748 0.8590482 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 347.7644179492 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2buta_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001385 -0.000090 -0.000452 Ang= 0.17 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) = 0.644061756140E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004381 0.000011145 -0.000001153 2 6 0.000005014 -0.000009982 -0.000018016 3 6 0.000004538 -0.000005245 0.000010224 4 6 -0.000001584 -0.000000268 0.000002446 5 6 0.000012655 0.000009635 -0.000005938 6 6 -0.000002814 -0.000004377 -0.000001491 7 1 -0.000000005 -0.000000039 -0.000000051 8 1 0.000000710 0.000000727 -0.000000128 9 1 -0.000002909 -0.000003938 0.000000924 10 6 0.000000924 0.000003544 -0.000000971 11 6 -0.000001384 -0.000003081 -0.000001131 12 1 -0.000003134 -0.000003143 0.000003480 13 1 -0.000001297 -0.000000493 0.000000581 14 1 -0.000000176 0.000000028 -0.000000028 15 1 -0.000000138 0.000000475 -0.000000178 16 1 -0.000000460 0.000000204 -0.000000238 17 16 0.000000817 0.000000179 0.000008967 18 8 -0.000005008 0.000005144 0.000003403 19 8 -0.000001368 -0.000000515 -0.000000705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018016 RMS 0.000004789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019810 RMS 0.000004738 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08786 0.00203 0.01051 0.01104 0.01151 Eigenvalues --- 0.01689 0.01786 0.01925 0.01937 0.02065 Eigenvalues --- 0.02521 0.02912 0.04183 0.04408 0.04618 Eigenvalues --- 0.05492 0.07454 0.07786 0.08520 0.08562 Eigenvalues --- 0.08719 0.10162 0.10446 0.10680 0.10783 Eigenvalues --- 0.10921 0.14035 0.14632 0.14749 0.15901 Eigenvalues --- 0.18059 0.20524 0.25940 0.26072 0.26686 Eigenvalues --- 0.26845 0.26962 0.27375 0.27945 0.28102 Eigenvalues --- 0.28134 0.36726 0.37844 0.38867 0.45307 Eigenvalues --- 0.50059 0.54983 0.60472 0.73671 0.75730 Eigenvalues --- 0.77189 Eigenvectors required to have negative eigenvalues: R12 R18 D1 D9 R2 1 0.78165 -0.22627 -0.16462 0.16092 0.16014 R10 R1 D3 D31 D21 1 -0.14433 -0.14371 -0.14140 0.13984 -0.13151 RFO step: Lambda0=3.377130978D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012889 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 2.62303 -0.00001 0.00000 -0.00002 -0.00002 2.62300 R2 2.66839 0.00000 0.00000 0.00003 0.00003 2.66843 R3 2.06351 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.79271 -0.00001 0.00000 -0.00001 -0.00001 2.79270 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 2.81185 0.00000 0.00000 0.00000 0.00000 2.81185 R7 2.53486 0.00000 0.00000 0.00000 0.00000 2.53487 R8 2.81293 0.00000 0.00000 -0.00002 -0.00002 2.81291 R9 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R10 2.62397 -0.00001 0.00000 -0.00004 -0.00004 2.62394 R11 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R12 3.67273 -0.00001 0.00000 0.00032 0.00032 3.67306 R13 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R14 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R15 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.78078 0.00000 0.00000 -0.00005 -0.00005 2.78073 R19 2.70172 0.00000 0.00000 0.00000 0.00000 2.70171 A1 2.09102 0.00000 0.00000 -0.00001 -0.00001 2.09101 A2 2.10141 0.00000 0.00000 0.00001 0.00001 2.10142 A3 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A4 2.09837 0.00001 0.00000 0.00000 0.00000 2.09837 A5 2.09271 0.00000 0.00000 -0.00002 -0.00002 2.09268 A6 2.03311 0.00000 0.00000 -0.00002 -0.00002 2.03310 A7 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A8 2.11992 0.00000 0.00000 -0.00001 -0.00001 2.11991 A9 2.15253 0.00000 0.00000 0.00001 0.00001 2.15254 A10 2.01239 0.00000 0.00000 -0.00001 -0.00001 2.01238 A11 2.16488 0.00001 0.00000 0.00002 0.00002 2.16491 A12 2.10577 0.00000 0.00000 -0.00001 -0.00001 2.10576 A13 2.08768 0.00001 0.00000 0.00001 0.00001 2.08769 A14 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 A15 1.58679 0.00000 0.00000 -0.00006 -0.00006 1.58673 A16 2.11558 0.00000 0.00000 -0.00001 -0.00001 2.11558 A17 1.70026 -0.00001 0.00000 -0.00002 -0.00002 1.70024 A18 1.66681 0.00001 0.00000 0.00006 0.00006 1.66687 A19 2.06053 -0.00001 0.00000 -0.00001 -0.00001 2.06052 A20 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A21 2.11447 0.00000 0.00000 0.00002 0.00002 2.11449 A22 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A23 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A24 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A26 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.24484 0.00000 0.00000 0.00001 0.00001 2.24486 A29 2.08076 -0.00002 0.00000 0.00002 0.00002 2.08079 D1 0.46921 0.00000 0.00000 0.00005 0.00005 0.46926 D2 -3.04720 0.00000 0.00000 -0.00006 -0.00006 -3.04725 D3 -2.80838 0.00000 0.00000 0.00001 0.00001 -2.80837 D4 -0.04160 0.00000 0.00000 -0.00010 -0.00010 -0.04170 D5 0.00412 0.00000 0.00000 -0.00007 -0.00007 0.00405 D6 2.98922 0.00000 0.00000 -0.00005 -0.00005 2.98918 D7 -3.00293 0.00000 0.00000 -0.00003 -0.00003 -3.00296 D8 -0.01782 0.00000 0.00000 -0.00001 -0.00001 -0.01783 D9 -0.41278 -0.00001 0.00000 0.00002 0.00002 -0.41277 D10 2.72380 0.00000 0.00000 0.00008 0.00008 2.72387 D11 3.09128 0.00000 0.00000 0.00013 0.00013 3.09141 D12 -0.05533 0.00000 0.00000 0.00019 0.00019 -0.05514 D13 -0.07303 0.00000 0.00000 -0.00007 -0.00007 -0.07310 D14 3.05068 0.00000 0.00000 -0.00010 -0.00010 3.05058 D15 3.07368 0.00000 0.00000 -0.00013 -0.00013 3.07356 D16 -0.08579 0.00000 0.00000 -0.00016 -0.00016 -0.08595 D17 -0.00738 0.00000 0.00000 -0.00003 -0.00003 -0.00741 D18 -3.13569 0.00000 0.00000 -0.00003 -0.00003 -3.13571 D19 3.12879 0.00000 0.00000 0.00003 0.00003 3.12882 D20 0.00048 0.00000 0.00000 0.00004 0.00004 0.00051 D21 0.53465 0.00000 0.00000 0.00006 0.00006 0.53471 D22 -2.88151 0.00000 0.00000 0.00008 0.00008 -2.88143 D23 -1.19442 0.00001 0.00000 0.00012 0.00012 -1.19430 D24 -2.58971 0.00000 0.00000 0.00009 0.00009 -2.58963 D25 0.27730 0.00000 0.00000 0.00011 0.00011 0.27741 D26 1.96440 0.00001 0.00000 0.00015 0.00015 1.96455 D27 3.13332 0.00000 0.00000 0.00000 0.00000 3.13331 D28 -0.01140 0.00000 0.00000 0.00000 0.00000 -0.01140 D29 -0.02707 0.00000 0.00000 -0.00004 -0.00004 -0.02710 D30 3.11140 0.00000 0.00000 -0.00003 -0.00003 3.11137 D31 -0.51192 0.00000 0.00000 0.00001 0.00001 -0.51191 D32 2.78778 0.00000 0.00000 -0.00001 -0.00001 2.78777 D33 2.91550 0.00000 0.00000 -0.00001 -0.00001 2.91549 D34 -0.06799 0.00000 0.00000 -0.00004 -0.00004 -0.06802 D35 1.15157 -0.00001 0.00000 -0.00007 -0.00007 1.15150 D36 -1.83192 -0.00001 0.00000 -0.00009 -0.00009 -1.83201 D37 1.19662 0.00001 0.00000 0.00020 0.00020 1.19682 D38 -0.89835 0.00000 0.00000 0.00020 0.00020 -0.89814 D39 -3.03669 0.00000 0.00000 0.00020 0.00020 -3.03649 D40 1.85605 0.00000 0.00000 -0.00016 -0.00016 1.85589 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000508 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-2.936986D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,8) 1.092 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4778 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,4) 1.488 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3414 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4885 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3399 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3885 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0915 -DE/DX = 0.0 ! ! R12 R(5,18) 1.9435 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0854 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0793 -DE/DX = 0.0 ! ! R15 R(10,15) 1.0793 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0808 -DE/DX = 0.0 ! ! R17 R(11,16) 1.0812 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.8068 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.4017 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.3364 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2276 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.9033 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.4887 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2059 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.4625 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3309 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.3015 -DE/DX = 0.0 ! ! A11 A(3,4,11) 124.0387 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.6518 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.6154 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.2096 -DE/DX = 0.0 ! ! A15 A(4,5,18) 90.9165 -DE/DX = 0.0 ! ! A16 A(6,5,12) 121.2141 -DE/DX = 0.0 ! ! A17 A(6,5,18) 97.4177 -DE/DX = 0.0 ! ! A18 A(12,5,18) 95.5014 -DE/DX = 0.0 ! ! A19 A(1,6,5) 118.0597 -DE/DX = 0.0 ! ! A20 A(1,6,13) 120.1639 -DE/DX = 0.0 ! ! A21 A(5,6,13) 121.1502 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.4098 -DE/DX = 0.0 ! ! A23 A(3,10,15) 123.6749 -DE/DX = 0.0 ! ! A24 A(7,10,15) 112.9115 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.4457 -DE/DX = 0.0 ! ! A26 A(4,11,16) 123.5169 -DE/DX = 0.0 ! ! A27 A(14,11,16) 113.0372 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6201 -DE/DX = 0.0 ! ! A29 A(5,18,17) 119.219 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 26.8837 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -174.5914 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -160.9084 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -2.3835 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2358 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 171.2699 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -172.0554 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -1.0212 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -23.6506 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 156.062 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 177.1172 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -3.1702 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -4.1843 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.7911 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 176.1091 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.9155 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -0.4226 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -179.6616 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 179.2662 -DE/DX = 0.0 ! ! D20 D(4,3,10,15) 0.0272 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 30.6334 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -165.0986 -DE/DX = 0.0 ! ! D23 D(3,4,5,18) -68.4351 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) -148.3797 -DE/DX = 0.0 ! ! D25 D(11,4,5,12) 15.8883 -DE/DX = 0.0 ! ! D26 D(11,4,5,18) 112.5518 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 179.5258 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -0.6529 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -1.551 -DE/DX = 0.0 ! ! D30 D(5,4,11,16) 178.2703 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -29.3306 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 159.728 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 167.046 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -3.8954 -DE/DX = 0.0 ! ! D35 D(18,5,6,1) 65.9803 -DE/DX = 0.0 ! ! D36 D(18,5,6,13) -104.9611 -DE/DX = 0.0 ! ! D37 D(4,5,18,17) 68.5611 -DE/DX = 0.0 ! ! D38 D(6,5,18,17) -51.4715 -DE/DX = 0.0 ! ! D39 D(12,5,18,17) -173.9897 -DE/DX = 0.0 ! ! D40 D(19,17,18,5) 106.3436 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.553430 -0.357343 1.744434 2 6 0 0.184867 0.833536 1.133989 3 6 0 -1.062750 0.910467 0.345611 4 6 0 -1.553568 -0.387206 -0.192152 5 6 0 -0.666953 -1.556171 0.059194 6 6 0 0.119907 -1.587237 1.202850 7 1 0 -1.345729 3.017222 0.545665 8 1 0 1.277052 -0.358288 2.562210 9 1 0 0.590228 1.779747 1.497594 10 6 0 -1.694401 2.076981 0.146626 11 6 0 -2.714908 -0.538169 -0.843111 12 1 0 -0.857060 -2.460739 -0.521383 13 1 0 0.516350 -2.522063 1.586404 14 1 0 -3.058757 -1.484386 -1.236355 15 1 0 -2.609190 2.173499 -0.417939 16 1 0 -3.406050 0.272675 -1.026943 17 16 0 1.405713 0.381399 -0.768286 18 8 0 0.675016 -0.837759 -1.149236 19 8 0 2.760383 0.509458 -0.329569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388047 0.000000 3 C 2.485173 1.477839 0.000000 4 C 2.861939 2.504200 1.487967 0.000000 5 C 2.401365 2.755264 2.514556 1.488536 0.000000 6 C 1.412054 2.422624 2.893452 2.487293 1.388547 7 H 4.053584 2.730812 2.135068 3.489656 4.649012 8 H 1.091965 2.157111 3.463773 3.949653 3.388092 9 H 2.151612 1.091715 2.194322 3.485224 3.844196 10 C 3.678541 2.460221 1.341392 2.491349 3.776650 11 C 4.172543 3.768182 2.498246 1.339869 2.458577 12 H 3.398188 3.831203 3.486978 2.212025 1.091537 13 H 2.170797 3.402147 3.976857 3.464887 2.159983 14 H 4.816972 4.638145 3.495995 2.135359 2.721090 15 H 4.591642 3.465650 2.137693 2.778943 4.232065 16 H 4.873903 4.228342 2.789576 2.136354 3.468000 17 S 2.754249 2.305113 2.759346 3.111274 2.955477 18 O 2.935797 2.871688 2.882827 2.466899 1.943527 19 O 3.150155 2.979986 3.902951 4.408295 4.020521 6 7 8 9 10 6 C 0.000000 7 H 4.876579 0.000000 8 H 2.167293 4.726468 0.000000 9 H 3.412427 2.487055 2.485221 0.000000 10 C 4.223011 1.079286 4.538184 2.670767 0.000000 11 C 3.650024 4.055140 5.250173 4.666429 2.976579 12 H 2.165744 5.602272 4.299218 4.914532 4.662433 13 H 1.085440 5.935837 2.492546 4.303360 5.302036 14 H 4.008018 5.135614 5.873366 5.607507 4.056777 15 H 4.921185 1.799093 5.513085 3.749745 1.079300 16 H 4.567671 3.774991 5.933934 4.961330 2.750005 17 S 3.068258 4.030442 3.414073 2.784709 3.650037 18 O 2.530251 4.670864 3.790405 3.723470 3.973550 19 O 3.703587 4.890304 3.363872 3.108332 4.746472 11 12 13 14 15 11 C 0.000000 12 H 2.692839 0.000000 13 H 4.503267 2.516502 0.000000 14 H 1.080832 2.512354 4.671845 0.000000 15 H 2.746833 4.955483 5.986208 3.775186 0.000000 16 H 1.081175 3.771537 5.479541 1.803255 2.149186 17 S 4.222644 3.641271 3.842607 4.861249 4.410647 18 O 3.416877 2.318517 3.216486 3.790353 4.515359 19 O 5.598220 4.684523 4.230456 6.217723 5.622202 16 17 18 19 16 H 0.000000 17 S 4.819936 0.000000 18 O 4.231207 1.471525 0.000000 19 O 6.210257 1.429687 2.614499 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571853 -0.375627 1.729816 2 6 0 0.205144 0.821963 1.131505 3 6 0 -1.051795 0.913810 0.359705 4 6 0 -1.559921 -0.376501 -0.179695 5 6 0 -0.679637 -1.554073 0.053036 6 6 0 0.121514 -1.598597 1.186278 7 1 0 -1.315159 3.021467 0.576354 8 1 0 1.305848 -0.387484 2.538209 9 1 0 0.622757 1.762604 1.495697 10 6 0 -1.676494 2.086563 0.176040 11 6 0 -2.730676 -0.514087 -0.816602 12 1 0 -0.884458 -2.453436 -0.530614 13 1 0 0.515266 -2.538949 1.558941 14 1 0 -3.087162 -1.455041 -1.211219 15 1 0 -2.597621 2.193931 -0.376123 16 1 0 -3.417539 0.303396 -0.986543 17 16 0 1.397860 0.371999 -0.789044 18 8 0 0.652522 -0.838863 -1.168082 19 8 0 2.759023 0.486466 -0.366981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587532 0.9422748 0.8590482 ********************************************************************** 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 -- -1.17073 -1.10936 -1.07008 -1.01843 -0.99498 Alpha occ. eigenvalues -- -0.90239 -0.85086 -0.77492 -0.74984 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61213 -0.60350 -0.58617 -0.54765 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44430 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35054 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01503 0.01496 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09706 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16325 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26994 0.28008 Alpha virt. eigenvalues -- 0.28576 0.29137 0.32244 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10936 -1.07008 -1.01843 -0.99498 1 1 C 1S 0.13045 -0.26545 -0.16746 0.38711 -0.13408 2 1PX -0.01133 0.06619 0.03451 -0.02425 0.00241 3 1PY 0.01378 0.00096 -0.01110 -0.04455 -0.13032 4 1PZ -0.05633 0.08340 0.03587 -0.05445 0.00744 5 2 C 1S 0.14400 -0.26338 -0.17425 0.14107 -0.34806 6 1PX 0.01457 0.06248 0.03115 0.09305 0.05651 7 1PY -0.04761 0.08562 0.03549 -0.13502 -0.03347 8 1PZ -0.03496 0.02213 -0.00339 0.08530 0.01381 9 3 C 1S 0.09589 -0.31216 -0.20575 -0.29252 -0.33518 10 1PX 0.03571 -0.02282 0.00694 0.14014 -0.05899 11 1PY -0.02633 0.06634 0.01797 -0.06306 -0.17929 12 1PZ 0.00354 -0.00079 -0.00964 0.08624 -0.06567 13 4 C 1S 0.07718 -0.33124 -0.20278 -0.31855 0.28878 14 1PX 0.03659 -0.05967 0.00522 0.13758 -0.07031 15 1PY 0.00483 -0.00399 -0.01205 -0.08998 -0.19273 16 1PZ 0.01453 -0.03318 -0.02213 0.06775 -0.07198 17 5 C 1S 0.08925 -0.31022 -0.14155 0.10937 0.37107 18 1PX 0.02673 -0.01369 0.03193 0.12448 -0.05112 19 1PY 0.03928 -0.09046 -0.02804 -0.04168 0.01022 20 1PZ 0.01721 -0.04568 -0.04842 0.11699 -0.00386 21 6 C 1S 0.10121 -0.27313 -0.14400 0.35316 0.16286 22 1PX 0.00171 0.03621 0.02180 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1PY 0.12114 0.02041 -0.09784 -0.09387 0.15080 24 1PZ 0.15137 0.15802 -0.14984 -0.04469 0.01538 25 7 H 1S -0.14101 0.15069 0.19035 -0.00345 0.15958 26 8 H 1S 0.15105 0.17470 -0.01375 -0.11609 0.17401 27 9 H 1S 0.11842 -0.10623 0.24488 0.03035 -0.06847 28 10 C 1S -0.31825 0.32234 0.18888 -0.03271 0.23914 29 1PX -0.02456 -0.07423 0.01264 0.03135 -0.14368 30 1PY 0.02426 0.04528 0.17894 0.01063 0.16595 31 1PZ -0.00798 -0.03196 0.03871 0.00529 -0.06508 32 11 C 1S 0.36803 0.26024 0.17628 0.10780 -0.22133 33 1PX 0.01915 -0.08249 -0.11020 -0.07727 0.20029 34 1PY 0.00186 0.03998 -0.12431 -0.01268 -0.03574 35 1PZ 0.01033 -0.03103 -0.08885 -0.03648 0.08851 36 12 H 1S -0.14890 -0.08231 0.24117 -0.00350 0.06487 37 13 H 1S -0.12284 0.19090 -0.04574 0.08854 -0.18387 38 14 H 1S 0.16220 0.12231 0.18647 0.08060 -0.14873 39 15 H 1S -0.12578 0.20264 0.08858 -0.02809 0.20768 40 16 H 1S 0.15700 0.17642 0.08390 0.07624 -0.19597 41 17 S 1S 0.03621 -0.02964 -0.05068 0.48304 0.18337 42 1PX -0.03571 0.03718 0.00159 -0.07597 -0.00604 43 1PY 0.00523 -0.05085 0.02051 0.04409 0.00631 44 1PZ 0.02391 -0.05018 0.04850 0.00854 -0.00188 45 1D 0 0.00806 -0.00297 0.00463 0.00743 0.00292 46 1D+1 -0.00346 0.00692 -0.00343 -0.00859 0.00190 47 1D-1 0.00464 0.00404 -0.00196 0.00153 -0.00405 48 1D+2 -0.00693 -0.00903 -0.00029 -0.01231 0.00127 49 1D-2 -0.00057 0.00460 -0.00454 -0.00297 0.00177 50 18 O 1S -0.03826 0.04951 0.10127 -0.46678 -0.17056 51 1PX 0.03853 0.07468 -0.06056 0.15648 0.00892 52 1PY 0.04802 0.00619 -0.09056 0.24146 0.09267 53 1PZ -0.03254 -0.03576 0.01853 0.06521 0.03336 54 19 O 1S -0.07647 0.00483 0.03313 -0.46373 -0.18791 55 1PX -0.00414 0.01111 0.01157 -0.22390 -0.10923 56 1PY 0.00240 -0.01338 0.00991 -0.00809 -0.01133 57 1PZ 0.01257 -0.01124 0.02397 -0.05704 -0.02904 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61213 -0.60350 -0.58617 -0.54765 1 1 C 1S -0.03603 0.01095 -0.17093 -0.06873 -0.00836 2 1PX -0.21679 0.13299 -0.10665 0.15183 0.15651 3 1PY 0.05260 0.25661 0.10049 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0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.628672 Mulliken charges: 1 1 C 0.003166 2 C -0.349704 3 C 0.099436 4 C -0.008125 5 C 0.122931 6 C -0.353801 7 H 0.161329 8 H 0.146558 9 H 0.171413 10 C -0.400786 11 C -0.327570 12 H 0.145136 13 H 0.172584 14 H 0.158191 15 H 0.161895 16 H 0.160331 17 S 1.189836 18 O -0.624148 19 O -0.628672 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149725 2 C -0.178291 3 C 0.099436 4 C -0.008125 5 C 0.268067 6 C -0.181217 10 C -0.077562 11 C -0.009048 17 S 1.189836 18 O -0.624148 19 O -0.628672 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4729 Y= 0.3383 Z= 0.0807 Tot= 2.4973 N-N= 3.477644179492D+02 E-N=-6.237565002491D+02 KE=-3.449010058364D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170727 -0.928011 2 O -1.109362 -1.039645 3 O -1.070077 -0.910566 4 O -1.018432 -1.022804 5 O -0.994983 -1.003375 6 O -0.902392 -0.909149 7 O -0.850859 -0.862415 8 O -0.774924 -0.775775 9 O -0.749842 -0.639450 10 O -0.719562 -0.713614 11 O -0.636351 -0.628314 12 O -0.612127 -0.580061 13 O -0.603505 -0.608294 14 O -0.586166 -0.493965 15 O -0.547646 -0.401896 16 O -0.543862 -0.468372 17 O -0.528221 -0.520661 18 O -0.521172 -0.435071 19 O -0.514935 -0.520566 20 O -0.494118 -0.478168 21 O -0.473591 -0.384940 22 O -0.457188 -0.441291 23 O -0.444295 -0.383681 24 O -0.437596 -0.394362 25 O -0.426629 -0.333370 26 O -0.405888 -0.387260 27 O -0.375546 -0.363656 28 O -0.350540 -0.278888 29 O -0.314139 -0.337431 30 V -0.032858 -0.297183 31 V -0.015029 -0.161492 32 V 0.014964 -0.156431 33 V 0.024361 -0.268613 34 V 0.047549 -0.207683 35 V 0.079098 -0.202409 36 V 0.097060 -0.080056 37 V 0.130777 -0.220407 38 V 0.134650 -0.223537 39 V 0.148243 -0.239200 40 V 0.163246 -0.183408 41 V 0.169331 -0.213338 42 V 0.184619 -0.243104 43 V 0.193207 -0.210235 44 V 0.202725 -0.185519 45 V 0.207498 -0.241324 46 V 0.209041 -0.240915 47 V 0.211131 -0.227800 48 V 0.215972 -0.239490 49 V 0.219399 -0.240649 50 V 0.221917 -0.234861 51 V 0.226233 -0.247098 52 V 0.233680 -0.249052 53 V 0.269944 -0.070479 54 V 0.280079 -0.125986 55 V 0.285764 -0.105903 56 V 0.291373 -0.109251 57 V 0.322438 -0.042689 Total kinetic energy from orbitals=-3.449010058364D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RPM6|ZDO|C8H8O2S1|XLT15|06-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,0.5534297052,- 0.3573429128,1.744433888|C,0.1848665825,0.833536172,1.133989494|C,-1.0 627502866,0.910467037,0.3456111372|C,-1.5535677433,-0.3872058592,-0.19 21522929|C,-0.6669529276,-1.5561708078,0.0591943653|C,0.1199068762,-1. 5872372608,1.2028501022|H,-1.3457287134,3.0172222365,0.5456651048|H,1. 2770519437,-0.358287845,2.5622098507|H,0.5902284949,1.7797465718,1.497 5939969|C,-1.6944010403,2.0769810275,0.14662585|C,-2.7149083513,-0.538 1690851,-0.8431106764|H,-0.8570600242,-2.4607388795,-0.5213826598|H,0. 5163503137,-2.5220628847,1.586404377|H,-3.0587574861,-1.4843856977,-1. 2363545058|H,-2.6091897886,2.1734986363,-0.4179391253|H,-3.4060496422, 0.2726751448,-1.02694313|S,1.4057131447,0.3813991704,-0.7682863815|O,0 .675015532,-0.8377585389,-1.1492358292|O,2.7603834107,0.509457775,-0.3 295685652||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064406|RMSD=4.765e -009|RMSF=4.789e-006|Dipole=-0.9742869,0.1254057,0.0184574|PG=C01 [X(C 8H8O2S1)]||@ EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 21:46:02 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2buta_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5534297052,-0.3573429128,1.744433888 C,0,0.1848665825,0.833536172,1.133989494 C,0,-1.0627502866,0.910467037,0.3456111372 C,0,-1.5535677433,-0.3872058592,-0.1921522929 C,0,-0.6669529276,-1.5561708078,0.0591943653 C,0,0.1199068762,-1.5872372608,1.2028501022 H,0,-1.3457287134,3.0172222365,0.5456651048 H,0,1.2770519437,-0.358287845,2.5622098507 H,0,0.5902284949,1.7797465718,1.4975939969 C,0,-1.6944010403,2.0769810275,0.14662585 C,0,-2.7149083513,-0.5381690851,-0.8431106764 H,0,-0.8570600242,-2.4607388795,-0.5213826598 H,0,0.5163503137,-2.5220628847,1.586404377 H,0,-3.0587574861,-1.4843856977,-1.2363545058 H,0,-2.6091897886,2.1734986363,-0.4179391253 H,0,-3.4060496422,0.2726751448,-1.02694313 S,0,1.4057131447,0.3813991704,-0.7682863815 O,0,0.675015532,-0.8377585389,-1.1492358292 O,0,2.7603834107,0.509457775,-0.3295685652 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.092 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4778 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.488 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3414 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4885 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3399 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3885 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0915 calculate D2E/DX2 analytically ! ! R12 R(5,18) 1.9435 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0854 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0793 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.0793 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.0812 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4297 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.8068 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.4017 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.3364 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2276 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.9033 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.4887 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.2059 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.4625 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.3309 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.3015 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 124.0387 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.6518 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.6154 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.2096 calculate D2E/DX2 analytically ! ! A15 A(4,5,18) 90.9165 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 121.2141 calculate D2E/DX2 analytically ! ! A17 A(6,5,18) 97.4177 calculate D2E/DX2 analytically ! ! A18 A(12,5,18) 95.5014 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 118.0597 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 120.1639 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 121.1502 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.4098 calculate D2E/DX2 analytically ! ! A23 A(3,10,15) 123.6749 calculate D2E/DX2 analytically ! ! A24 A(7,10,15) 112.9115 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.4457 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 123.5169 calculate D2E/DX2 analytically ! ! A27 A(14,11,16) 113.0372 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 128.6201 calculate D2E/DX2 analytically ! ! A29 A(5,18,17) 119.219 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 26.8837 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -174.5914 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -160.9084 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -2.3835 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2358 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 171.2699 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -172.0554 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -1.0212 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -23.6506 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 156.062 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 177.1172 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -3.1702 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -4.1843 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.7911 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 176.1091 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -4.9155 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -0.4226 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -179.6616 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 179.2662 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,15) 0.0272 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 30.6334 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -165.0986 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,18) -68.4351 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) -148.3797 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,12) 15.8883 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,18) 112.5518 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 179.5258 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) -0.6529 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -1.551 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,16) 178.2703 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -29.3306 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 159.728 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 167.046 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -3.8954 calculate D2E/DX2 analytically ! ! D35 D(18,5,6,1) 65.9803 calculate D2E/DX2 analytically ! ! D36 D(18,5,6,13) -104.9611 calculate D2E/DX2 analytically ! ! D37 D(4,5,18,17) 68.5611 calculate D2E/DX2 analytically ! ! D38 D(6,5,18,17) -51.4715 calculate D2E/DX2 analytically ! ! D39 D(12,5,18,17) -173.9897 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,5) 106.3436 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.553430 -0.357343 1.744434 2 6 0 0.184867 0.833536 1.133989 3 6 0 -1.062750 0.910467 0.345611 4 6 0 -1.553568 -0.387206 -0.192152 5 6 0 -0.666953 -1.556171 0.059194 6 6 0 0.119907 -1.587237 1.202850 7 1 0 -1.345729 3.017222 0.545665 8 1 0 1.277052 -0.358288 2.562210 9 1 0 0.590228 1.779747 1.497594 10 6 0 -1.694401 2.076981 0.146626 11 6 0 -2.714908 -0.538169 -0.843111 12 1 0 -0.857060 -2.460739 -0.521383 13 1 0 0.516350 -2.522063 1.586404 14 1 0 -3.058757 -1.484386 -1.236355 15 1 0 -2.609190 2.173499 -0.417939 16 1 0 -3.406050 0.272675 -1.026943 17 16 0 1.405713 0.381399 -0.768286 18 8 0 0.675016 -0.837759 -1.149236 19 8 0 2.760383 0.509458 -0.329569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388047 0.000000 3 C 2.485173 1.477839 0.000000 4 C 2.861939 2.504200 1.487967 0.000000 5 C 2.401365 2.755264 2.514556 1.488536 0.000000 6 C 1.412054 2.422624 2.893452 2.487293 1.388547 7 H 4.053584 2.730812 2.135068 3.489656 4.649012 8 H 1.091965 2.157111 3.463773 3.949653 3.388092 9 H 2.151612 1.091715 2.194322 3.485224 3.844196 10 C 3.678541 2.460221 1.341392 2.491349 3.776650 11 C 4.172543 3.768182 2.498246 1.339869 2.458577 12 H 3.398188 3.831203 3.486978 2.212025 1.091537 13 H 2.170797 3.402147 3.976857 3.464887 2.159983 14 H 4.816972 4.638145 3.495995 2.135359 2.721090 15 H 4.591642 3.465650 2.137693 2.778943 4.232065 16 H 4.873903 4.228342 2.789576 2.136354 3.468000 17 S 2.754249 2.305113 2.759346 3.111274 2.955477 18 O 2.935797 2.871688 2.882827 2.466899 1.943527 19 O 3.150155 2.979986 3.902951 4.408295 4.020521 6 7 8 9 10 6 C 0.000000 7 H 4.876579 0.000000 8 H 2.167293 4.726468 0.000000 9 H 3.412427 2.487055 2.485221 0.000000 10 C 4.223011 1.079286 4.538184 2.670767 0.000000 11 C 3.650024 4.055140 5.250173 4.666429 2.976579 12 H 2.165744 5.602272 4.299218 4.914532 4.662433 13 H 1.085440 5.935837 2.492546 4.303360 5.302036 14 H 4.008018 5.135614 5.873366 5.607507 4.056777 15 H 4.921185 1.799093 5.513085 3.749745 1.079300 16 H 4.567671 3.774991 5.933934 4.961330 2.750005 17 S 3.068258 4.030442 3.414073 2.784709 3.650037 18 O 2.530251 4.670864 3.790405 3.723470 3.973550 19 O 3.703587 4.890304 3.363872 3.108332 4.746472 11 12 13 14 15 11 C 0.000000 12 H 2.692839 0.000000 13 H 4.503267 2.516502 0.000000 14 H 1.080832 2.512354 4.671845 0.000000 15 H 2.746833 4.955483 5.986208 3.775186 0.000000 16 H 1.081175 3.771537 5.479541 1.803255 2.149186 17 S 4.222644 3.641271 3.842607 4.861249 4.410647 18 O 3.416877 2.318517 3.216486 3.790353 4.515359 19 O 5.598220 4.684523 4.230456 6.217723 5.622202 16 17 18 19 16 H 0.000000 17 S 4.819936 0.000000 18 O 4.231207 1.471525 0.000000 19 O 6.210257 1.429687 2.614499 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571853 -0.375627 1.729816 2 6 0 0.205144 0.821963 1.131505 3 6 0 -1.051795 0.913810 0.359705 4 6 0 -1.559921 -0.376501 -0.179695 5 6 0 -0.679637 -1.554073 0.053036 6 6 0 0.121514 -1.598597 1.186278 7 1 0 -1.315159 3.021467 0.576354 8 1 0 1.305848 -0.387484 2.538209 9 1 0 0.622757 1.762604 1.495697 10 6 0 -1.676494 2.086563 0.176040 11 6 0 -2.730676 -0.514087 -0.816602 12 1 0 -0.884458 -2.453436 -0.530614 13 1 0 0.515266 -2.538949 1.558941 14 1 0 -3.087162 -1.455041 -1.211219 15 1 0 -2.597621 2.193931 -0.376123 16 1 0 -3.417539 0.303396 -0.986543 17 16 0 1.397860 0.371999 -0.789044 18 8 0 0.652522 -0.838863 -1.168082 19 8 0 2.759023 0.486466 -0.366981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587532 0.9422748 0.8590482 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.080646191977 -0.709832815518 3.268879038131 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.387666677756 1.553284898036 2.138235027961 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.987603622398 1.726850114019 0.679744201552 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.947822930301 -0.711483306738 -0.339575026021 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -1.284326994522 -2.936772164955 0.100222774621 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 0.229628149447 -3.020910902150 2.241739680875 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.485290607113 5.709744671199 1.089151538175 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 2.467694444570 -0.732239163552 4.796520494655 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.176839980405 3.330838406791 2.826456816046 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -3.168113950162 3.943033178155 0.332668133859 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -5.160230567561 -0.971484420932 -1.543153641112 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -1.671384154172 -4.636322741014 -1.002715728189 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 0.973711795084 -4.797918162464 2.945971696952 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -5.833891561016 -2.749628732417 -2.288873030584 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -4.908792062650 4.145928818902 -0.710769764038 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 40 - 40 -6.458213010246 0.573334886616 -1.864295262422 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 S17 Shell 17 SPD 6 bf 41 - 49 2.641573421856 0.702977100925 -1.491076822651 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 O18 Shell 18 SP 6 bf 50 - 53 1.233088310288 -1.585221716262 -2.207354207991 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 O19 Shell 19 SP 6 bf 54 - 57 5.213798277214 0.919286831468 -0.693493134181 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7644179492 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2buta_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644061756321E-02 A.U. after 2 cycles NFock= 1 Conv=0.42D-09 -V/T= 1.0002 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=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.25D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.77D-03 Max=2.19D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.90D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.53D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 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 -- -1.17073 -1.10936 -1.07008 -1.01843 -0.99498 Alpha occ. eigenvalues -- -0.90239 -0.85086 -0.77492 -0.74984 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61213 -0.60350 -0.58617 -0.54765 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44430 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35054 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01503 0.01496 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09706 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16325 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26994 0.28008 Alpha virt. eigenvalues -- 0.28576 0.29137 0.32244 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10936 -1.07008 -1.01843 -0.99498 1 1 C 1S 0.13045 -0.26545 -0.16746 0.38711 -0.13408 2 1PX -0.01133 0.06619 0.03451 -0.02425 0.00241 3 1PY 0.01378 0.00096 -0.01110 -0.04455 -0.13032 4 1PZ -0.05633 0.08340 0.03587 -0.05445 0.00744 5 2 C 1S 0.14400 -0.26338 -0.17425 0.14107 -0.34806 6 1PX 0.01457 0.06248 0.03115 0.09305 0.05651 7 1PY -0.04761 0.08562 0.03549 -0.13502 -0.03347 8 1PZ -0.03496 0.02213 -0.00339 0.08530 0.01381 9 3 C 1S 0.09589 -0.31216 -0.20575 -0.29252 -0.33518 10 1PX 0.03571 -0.02282 0.00694 0.14014 -0.05899 11 1PY -0.02633 0.06634 0.01797 -0.06306 -0.17929 12 1PZ 0.00354 -0.00079 -0.00964 0.08624 -0.06567 13 4 C 1S 0.07718 -0.33124 -0.20278 -0.31855 0.28878 14 1PX 0.03659 -0.05967 0.00522 0.13758 -0.07031 15 1PY 0.00483 -0.00399 -0.01205 -0.08998 -0.19273 16 1PZ 0.01453 -0.03318 -0.02213 0.06775 -0.07198 17 5 C 1S 0.08925 -0.31022 -0.14155 0.10937 0.37107 18 1PX 0.02673 -0.01369 0.03193 0.12448 -0.05112 19 1PY 0.03928 -0.09046 -0.02804 -0.04168 0.01022 20 1PZ 0.01721 -0.04568 -0.04842 0.11699 -0.00386 21 6 C 1S 0.10121 -0.27313 -0.14400 0.35316 0.16286 22 1PX 0.00171 0.03621 0.02180 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1PY 0.12114 0.02041 -0.09784 -0.09387 0.15080 24 1PZ 0.15137 0.15802 -0.14984 -0.04469 0.01538 25 7 H 1S -0.14101 0.15069 0.19035 -0.00345 0.15958 26 8 H 1S 0.15105 0.17470 -0.01375 -0.11609 0.17401 27 9 H 1S 0.11842 -0.10623 0.24488 0.03035 -0.06847 28 10 C 1S -0.31825 0.32234 0.18888 -0.03271 0.23914 29 1PX -0.02456 -0.07423 0.01264 0.03135 -0.14368 30 1PY 0.02426 0.04528 0.17894 0.01063 0.16595 31 1PZ -0.00798 -0.03196 0.03871 0.00529 -0.06508 32 11 C 1S 0.36803 0.26024 0.17628 0.10780 -0.22133 33 1PX 0.01915 -0.08249 -0.11020 -0.07727 0.20029 34 1PY 0.00186 0.03998 -0.12431 -0.01268 -0.03574 35 1PZ 0.01033 -0.03103 -0.08885 -0.03648 0.08851 36 12 H 1S -0.14890 -0.08231 0.24117 -0.00350 0.06487 37 13 H 1S -0.12284 0.19090 -0.04574 0.08854 -0.18387 38 14 H 1S 0.16220 0.12231 0.18647 0.08060 -0.14873 39 15 H 1S -0.12578 0.20264 0.08858 -0.02809 0.20768 40 16 H 1S 0.15700 0.17642 0.08390 0.07624 -0.19597 41 17 S 1S 0.03621 -0.02964 -0.05068 0.48304 0.18337 42 1PX -0.03571 0.03718 0.00159 -0.07597 -0.00604 43 1PY 0.00523 -0.05085 0.02051 0.04409 0.00631 44 1PZ 0.02391 -0.05018 0.04850 0.00854 -0.00188 45 1D 0 0.00806 -0.00297 0.00463 0.00743 0.00292 46 1D+1 -0.00346 0.00692 -0.00343 -0.00859 0.00190 47 1D-1 0.00464 0.00404 -0.00196 0.00153 -0.00405 48 1D+2 -0.00693 -0.00903 -0.00029 -0.01231 0.00127 49 1D-2 -0.00057 0.00460 -0.00454 -0.00297 0.00177 50 18 O 1S -0.03826 0.04951 0.10127 -0.46678 -0.17056 51 1PX 0.03853 0.07468 -0.06056 0.15648 0.00892 52 1PY 0.04802 0.00619 -0.09056 0.24146 0.09267 53 1PZ -0.03254 -0.03576 0.01853 0.06521 0.03336 54 19 O 1S -0.07647 0.00483 0.03313 -0.46373 -0.18791 55 1PX -0.00414 0.01111 0.01157 -0.22390 -0.10923 56 1PY 0.00240 -0.01338 0.00991 -0.00809 -0.01133 57 1PZ 0.01257 -0.01124 0.02397 -0.05704 -0.02904 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61213 -0.60350 -0.58617 -0.54765 1 1 C 1S -0.03603 0.01095 -0.17093 -0.06873 -0.00836 2 1PX -0.21679 0.13299 -0.10665 0.15183 0.15651 3 1PY 0.05260 0.25661 0.10049 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0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.628672 Mulliken charges: 1 1 C 0.003166 2 C -0.349704 3 C 0.099436 4 C -0.008125 5 C 0.122931 6 C -0.353801 7 H 0.161329 8 H 0.146558 9 H 0.171413 10 C -0.400786 11 C -0.327570 12 H 0.145136 13 H 0.172584 14 H 0.158191 15 H 0.161895 16 H 0.160331 17 S 1.189836 18 O -0.624148 19 O -0.628672 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149725 2 C -0.178291 3 C 0.099436 4 C -0.008125 5 C 0.268067 6 C -0.181217 10 C -0.077562 11 C -0.009048 17 S 1.189836 18 O -0.624148 19 O -0.628672 APT charges: 1 1 C 0.309607 2 C -0.612487 3 C 0.219224 4 C -0.023580 5 C 0.339193 6 C -0.744592 7 H 0.218242 8 H 0.163253 9 H 0.185954 10 C -0.519326 11 C -0.397897 12 H 0.145204 13 H 0.217051 14 H 0.215825 15 H 0.170379 16 H 0.166711 17 S 1.275794 18 O -0.566545 19 O -0.762037 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472860 2 C -0.426533 3 C 0.219224 4 C -0.023580 5 C 0.484397 6 C -0.527540 10 C -0.130705 11 C -0.015362 17 S 1.275794 18 O -0.566545 19 O -0.762037 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4729 Y= 0.3383 Z= 0.0807 Tot= 2.4973 N-N= 3.477644179492D+02 E-N=-6.237565002507D+02 KE=-3.449010058362D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170727 -0.928011 2 O -1.109362 -1.039645 3 O -1.070077 -0.910566 4 O -1.018432 -1.022804 5 O -0.994983 -1.003375 6 O -0.902392 -0.909149 7 O -0.850859 -0.862415 8 O -0.774924 -0.775775 9 O -0.749842 -0.639450 10 O -0.719562 -0.713614 11 O -0.636351 -0.628314 12 O -0.612127 -0.580061 13 O -0.603505 -0.608294 14 O -0.586166 -0.493965 15 O -0.547646 -0.401896 16 O -0.543862 -0.468372 17 O -0.528221 -0.520661 18 O -0.521172 -0.435071 19 O -0.514935 -0.520566 20 O -0.494118 -0.478168 21 O -0.473591 -0.384940 22 O -0.457188 -0.441291 23 O -0.444295 -0.383681 24 O -0.437596 -0.394362 25 O -0.426629 -0.333370 26 O -0.405888 -0.387260 27 O -0.375546 -0.363656 28 O -0.350540 -0.278888 29 O -0.314139 -0.337431 30 V -0.032858 -0.297183 31 V -0.015029 -0.161492 32 V 0.014964 -0.156431 33 V 0.024361 -0.268613 34 V 0.047549 -0.207683 35 V 0.079098 -0.202409 36 V 0.097060 -0.080056 37 V 0.130777 -0.220407 38 V 0.134650 -0.223537 39 V 0.148243 -0.239200 40 V 0.163246 -0.183408 41 V 0.169331 -0.213338 42 V 0.184619 -0.243104 43 V 0.193207 -0.210235 44 V 0.202725 -0.185519 45 V 0.207498 -0.241324 46 V 0.209041 -0.240915 47 V 0.211131 -0.227800 48 V 0.215972 -0.239490 49 V 0.219399 -0.240649 50 V 0.221917 -0.234861 51 V 0.226233 -0.247098 52 V 0.233680 -0.249052 53 V 0.269944 -0.070479 54 V 0.280079 -0.125986 55 V 0.285764 -0.105903 56 V 0.291373 -0.109251 57 V 0.322438 -0.042689 Total kinetic energy from orbitals=-3.449010058362D+01 Exact polarizability: 120.734 11.408 119.332 18.421 3.488 76.856 Approx polarizability: 95.242 15.576 98.103 20.911 3.372 65.977 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 --- -453.6844 -0.6520 -0.3094 -0.1413 0.8819 0.9208 Low frequencies --- 2.1407 57.3911 91.9077 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2522692 41.3712161 34.4269505 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 -- -453.6844 57.3910 91.9077 Red. masses -- 9.2013 3.7855 7.4136 Frc consts -- 1.1159 0.0073 0.0369 IR Inten -- 35.5355 0.1061 6.8361 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.01 0.03 0.06 0.01 -0.06 -0.15 0.10 2 6 -0.20 0.01 0.32 0.04 0.04 -0.03 0.03 -0.11 0.11 3 6 -0.01 -0.02 0.02 -0.02 0.01 0.06 0.10 -0.02 0.01 4 6 -0.01 -0.03 0.04 0.04 0.03 -0.04 0.04 0.01 -0.01 5 6 -0.35 -0.17 0.37 -0.02 0.01 0.08 -0.03 -0.05 0.01 6 6 -0.07 -0.05 -0.04 -0.02 0.04 0.08 -0.10 -0.11 0.06 7 1 -0.01 -0.01 0.01 -0.18 -0.04 0.32 0.32 0.02 -0.13 8 1 0.19 -0.05 -0.16 0.06 0.08 -0.02 -0.10 -0.20 0.13 9 1 -0.11 0.04 0.14 0.07 0.05 -0.09 0.06 -0.15 0.15 10 6 0.01 -0.01 -0.02 -0.14 -0.02 0.25 0.25 0.04 -0.13 11 6 0.00 0.02 -0.02 0.16 0.07 -0.27 0.06 0.09 -0.06 12 1 -0.28 -0.10 0.24 -0.05 -0.03 0.14 -0.07 -0.03 0.00 13 1 0.24 0.03 -0.12 -0.06 0.05 0.14 -0.18 -0.14 0.07 14 1 -0.04 0.02 0.03 0.21 0.08 -0.34 0.01 0.12 -0.08 15 1 0.05 0.00 -0.08 -0.20 -0.03 0.35 0.33 0.12 -0.24 16 1 0.08 0.05 -0.14 0.22 0.09 -0.40 0.11 0.13 -0.07 17 16 0.09 -0.04 -0.11 -0.02 -0.05 -0.04 -0.11 -0.01 0.00 18 8 0.27 0.16 -0.27 0.00 -0.09 0.04 0.06 -0.16 0.13 19 8 0.02 0.04 -0.02 -0.01 0.01 -0.08 -0.09 0.41 -0.20 4 5 6 A A A Frequencies -- 145.8196 175.8743 222.9916 Red. masses -- 6.3130 10.7387 5.6721 Frc consts -- 0.0791 0.1957 0.1662 IR Inten -- 4.2280 6.3305 16.5038 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.09 0.20 0.02 -0.14 -0.10 0.05 0.13 2 6 -0.01 -0.01 0.14 0.11 0.02 -0.10 -0.19 0.08 0.29 3 6 0.04 -0.03 0.05 0.06 0.03 0.00 -0.04 0.09 0.09 4 6 0.06 -0.04 0.05 0.04 0.02 0.03 0.10 0.08 -0.03 5 6 0.06 -0.04 0.10 0.00 -0.01 0.04 0.20 0.11 -0.16 6 6 0.13 -0.02 0.05 0.14 0.01 -0.06 0.12 0.06 -0.10 7 1 0.16 0.01 -0.23 0.16 0.04 -0.02 -0.18 0.07 0.11 8 1 0.08 0.00 0.08 0.33 0.04 -0.25 -0.19 0.02 0.21 9 1 -0.07 -0.01 0.19 0.16 0.02 -0.15 -0.23 0.07 0.35 10 6 0.15 -0.01 -0.17 0.10 0.05 0.01 -0.05 0.07 0.00 11 6 0.19 -0.03 -0.18 0.05 0.07 0.01 0.06 0.01 0.06 12 1 0.06 -0.05 0.13 -0.10 -0.03 0.11 0.21 0.13 -0.20 13 1 0.19 -0.01 0.01 0.19 0.02 -0.09 0.21 0.07 -0.20 14 1 0.26 -0.03 -0.25 0.00 0.08 0.02 0.14 0.01 -0.01 15 1 0.23 -0.01 -0.30 0.08 0.08 0.06 0.06 0.05 -0.19 16 1 0.24 -0.02 -0.33 0.09 0.10 -0.01 -0.06 -0.06 0.22 17 16 -0.14 0.10 0.02 -0.13 -0.07 -0.12 -0.04 -0.11 -0.05 18 8 -0.23 0.17 -0.06 0.03 -0.16 -0.14 0.06 -0.16 -0.08 19 8 -0.09 -0.22 -0.04 -0.34 0.12 0.55 -0.06 -0.06 -0.05 7 8 9 A A A Frequencies -- 261.7678 307.3444 329.3026 Red. masses -- 4.4661 12.7363 2.6948 Frc consts -- 0.1803 0.7088 0.1722 IR Inten -- 0.1909 57.5033 7.5307 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.01 -0.17 0.06 -0.03 -0.09 0.02 0.01 -0.05 2 6 -0.07 0.03 0.03 -0.01 0.00 -0.01 -0.04 0.00 -0.02 3 6 -0.10 0.00 0.07 0.00 0.00 -0.01 -0.06 0.04 -0.01 4 6 -0.10 0.00 0.07 0.03 -0.01 -0.03 -0.06 0.03 -0.01 5 6 -0.07 0.01 0.01 -0.05 -0.05 0.02 -0.04 0.04 0.01 6 6 0.19 0.01 -0.17 -0.01 -0.04 -0.03 0.00 0.01 -0.04 7 1 -0.06 0.05 -0.23 -0.15 -0.01 -0.03 0.37 0.05 0.19 8 1 0.37 0.01 -0.33 0.17 -0.05 -0.19 0.07 0.02 -0.10 9 1 -0.15 0.04 0.09 -0.06 -0.01 0.08 -0.05 0.00 -0.01 10 6 -0.06 0.00 -0.11 -0.06 -0.04 -0.05 0.14 0.17 0.10 11 6 -0.04 0.10 -0.08 -0.04 0.16 0.05 -0.01 -0.24 -0.05 12 1 -0.18 0.00 0.06 -0.05 -0.03 -0.02 -0.06 0.03 0.01 13 1 0.36 0.02 -0.34 0.05 -0.04 -0.07 0.04 0.01 -0.08 14 1 -0.05 0.15 -0.18 -0.20 0.23 0.03 0.22 -0.37 0.03 15 1 -0.03 -0.05 -0.17 -0.04 -0.10 -0.10 0.15 0.43 0.15 16 1 0.02 0.15 -0.10 0.06 0.27 0.15 -0.18 -0.42 -0.17 17 16 0.01 -0.08 0.14 -0.18 0.30 -0.02 -0.03 0.01 0.04 18 8 -0.03 -0.05 0.11 0.49 -0.25 0.21 0.06 -0.03 0.01 19 8 0.05 0.06 -0.06 -0.05 -0.35 -0.06 0.00 -0.03 -0.02 10 11 12 A A A Frequencies -- 340.1614 402.0533 429.1382 Red. masses -- 11.7532 2.5725 3.0361 Frc consts -- 0.8013 0.2450 0.3294 IR Inten -- 81.9430 0.1846 7.8698 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 -0.01 0.08 -0.08 -0.10 -0.05 0.01 0.06 2 6 -0.13 -0.06 0.14 0.05 0.00 0.05 0.07 -0.01 -0.09 3 6 -0.15 -0.03 0.21 0.03 0.12 0.08 -0.11 -0.04 0.19 4 6 -0.16 0.01 0.14 0.07 0.12 0.03 -0.12 -0.03 0.20 5 6 0.00 0.08 -0.03 -0.03 0.05 -0.02 0.04 0.05 -0.03 6 6 -0.02 -0.07 0.01 -0.14 -0.06 0.03 -0.03 0.03 0.03 7 1 0.13 0.04 -0.19 -0.35 0.13 -0.16 0.27 0.09 -0.50 8 1 0.17 -0.11 -0.13 0.25 -0.17 -0.25 -0.12 0.02 0.12 9 1 -0.12 -0.09 0.16 0.14 -0.05 0.08 0.16 -0.01 -0.21 10 6 0.03 0.03 -0.06 -0.12 0.01 -0.08 0.02 -0.01 -0.06 11 6 -0.02 -0.05 -0.10 0.10 -0.09 0.04 0.00 0.02 -0.05 12 1 0.02 0.11 -0.10 -0.10 0.09 -0.06 0.13 0.10 -0.13 13 1 -0.04 -0.10 -0.07 -0.36 -0.11 0.13 -0.05 0.01 0.02 14 1 0.19 -0.04 -0.33 0.32 -0.19 0.06 0.22 0.11 -0.46 15 1 0.09 0.06 -0.15 -0.08 -0.24 -0.20 -0.12 -0.07 0.17 16 1 -0.12 -0.13 -0.08 -0.10 -0.27 0.02 -0.09 -0.02 0.13 17 16 0.18 0.09 -0.37 -0.01 -0.01 0.02 0.00 0.00 0.01 18 8 -0.13 0.00 0.42 0.00 0.00 -0.03 0.10 -0.03 -0.15 19 8 0.04 -0.01 0.14 0.00 0.00 0.00 0.02 0.00 -0.01 13 14 15 A A A Frequencies -- 454.9195 492.4407 550.1991 Red. masses -- 2.7991 3.6317 3.5554 Frc consts -- 0.3413 0.5189 0.6341 IR Inten -- 7.3048 3.6407 2.4838 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.06 -0.02 0.04 0.01 0.15 -0.11 0.11 -0.12 2 6 -0.03 0.03 0.09 0.17 0.01 0.08 0.05 0.20 0.06 3 6 -0.03 -0.13 0.06 0.18 -0.05 0.01 0.08 -0.04 0.04 4 6 -0.03 -0.05 -0.13 -0.12 0.09 -0.05 0.09 -0.06 0.03 5 6 0.06 0.04 -0.06 -0.12 0.14 -0.01 -0.09 -0.18 -0.11 6 6 -0.13 0.12 0.10 0.02 0.14 -0.12 -0.10 0.07 -0.14 7 1 0.07 -0.15 0.19 -0.16 -0.05 -0.11 0.26 -0.01 -0.26 8 1 0.41 0.01 -0.24 -0.12 -0.12 0.29 -0.14 -0.05 -0.08 9 1 -0.10 0.09 0.01 0.14 0.03 0.06 0.04 0.19 0.08 10 6 0.08 -0.08 0.01 0.02 -0.16 0.00 0.07 -0.06 0.03 11 6 -0.10 0.01 -0.03 -0.11 -0.08 -0.07 0.10 -0.03 0.04 12 1 0.16 -0.03 0.00 -0.14 0.10 0.03 -0.12 -0.18 -0.07 13 1 -0.40 0.08 0.29 0.13 0.08 -0.35 0.00 0.15 -0.02 14 1 -0.10 0.09 -0.22 0.02 -0.22 0.12 0.27 0.06 -0.32 15 1 0.23 0.05 -0.19 -0.05 -0.41 0.03 -0.11 -0.11 0.33 16 1 -0.17 0.02 0.27 -0.20 -0.21 -0.30 -0.07 -0.09 0.40 17 16 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 18 8 0.01 0.00 -0.04 0.02 -0.02 0.03 -0.04 0.02 0.10 19 8 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.00 16 17 18 A A A Frequencies -- 599.2447 604.6267 721.5893 Red. masses -- 1.1494 1.4050 3.4751 Frc consts -- 0.2432 0.3026 1.0661 IR Inten -- 6.5033 4.0185 4.1218 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.02 -0.04 0.03 -0.04 0.00 0.00 0.07 2 6 -0.04 0.00 0.06 0.02 0.06 0.00 0.03 -0.05 -0.06 3 6 0.02 0.00 -0.04 -0.02 -0.02 0.08 -0.18 -0.03 0.26 4 6 -0.01 -0.01 0.00 -0.02 -0.04 0.09 0.16 0.05 -0.26 5 6 0.04 0.02 -0.03 0.01 -0.03 -0.06 -0.05 -0.05 0.01 6 6 -0.03 0.00 0.02 -0.05 0.03 -0.03 0.03 0.04 -0.05 7 1 0.30 0.08 -0.45 -0.12 -0.06 0.24 0.21 0.10 -0.39 8 1 0.09 -0.02 -0.07 -0.01 -0.02 -0.06 -0.04 0.00 0.10 9 1 -0.12 0.00 0.14 0.08 0.06 -0.08 0.23 -0.03 -0.33 10 6 0.00 0.00 0.00 0.03 -0.02 0.00 0.00 0.03 -0.03 11 6 -0.01 0.00 0.00 0.03 -0.01 0.00 0.01 -0.01 0.04 12 1 0.08 0.03 -0.06 0.10 0.02 -0.16 -0.25 -0.17 0.26 13 1 -0.11 -0.02 0.07 -0.03 0.05 0.01 0.06 0.04 -0.08 14 1 -0.18 -0.06 0.30 -0.22 -0.11 0.47 -0.21 -0.08 0.41 15 1 -0.31 -0.08 0.51 0.22 0.04 -0.30 -0.04 0.01 0.02 16 1 0.16 0.08 -0.30 0.32 0.12 -0.54 0.07 0.03 -0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.02 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 20 21 A A A Frequencies -- 783.7250 824.2777 840.9434 Red. masses -- 1.3372 5.2220 3.0402 Frc consts -- 0.4839 2.0904 1.2667 IR Inten -- 115.7001 0.1225 1.2024 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.04 0.19 -0.01 0.24 -0.06 0.02 -0.04 2 6 0.00 0.02 -0.01 -0.06 -0.21 -0.02 -0.12 -0.06 -0.09 3 6 -0.01 -0.01 0.02 -0.04 0.04 -0.15 -0.02 -0.15 -0.03 4 6 -0.01 0.01 0.02 0.04 -0.08 0.15 0.09 0.11 0.05 5 6 -0.02 -0.01 -0.01 -0.09 -0.10 -0.14 -0.04 0.18 0.03 6 6 0.06 0.02 -0.03 -0.11 0.27 -0.13 -0.05 0.02 0.01 7 1 0.01 -0.02 0.02 0.02 -0.02 0.13 0.33 -0.33 0.12 8 1 -0.32 0.04 0.28 0.27 -0.14 0.14 0.08 0.14 -0.16 9 1 -0.31 0.01 0.36 -0.03 -0.12 -0.25 -0.31 0.02 -0.04 10 6 0.00 -0.01 0.00 -0.09 0.08 -0.04 0.04 -0.18 -0.01 11 6 0.00 0.00 0.01 0.14 -0.02 0.06 0.13 0.07 0.09 12 1 -0.40 -0.14 0.34 -0.16 -0.19 0.04 -0.21 0.22 0.02 13 1 -0.41 -0.04 0.31 -0.25 0.16 -0.19 0.14 -0.01 -0.29 14 1 0.01 -0.01 0.02 0.08 0.07 -0.06 0.40 -0.10 0.21 15 1 0.04 0.01 -0.05 -0.11 0.30 0.06 0.06 0.08 0.05 16 1 0.02 0.00 -0.06 0.29 0.12 0.08 -0.01 -0.10 -0.02 17 16 0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 18 8 -0.03 -0.07 -0.06 0.00 0.01 0.02 -0.01 -0.01 0.00 19 8 0.05 0.01 0.02 0.01 0.00 0.00 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 863.4972 920.2060 945.9446 Red. masses -- 2.6202 1.4088 1.5571 Frc consts -- 1.1511 0.7029 0.8209 IR Inten -- 4.6654 4.4337 7.6806 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.04 0.08 -0.01 -0.04 0.02 0.02 0.03 2 6 -0.02 -0.02 -0.02 0.06 -0.01 -0.07 -0.03 -0.04 -0.03 3 6 -0.02 -0.03 0.00 -0.03 0.01 0.03 0.00 0.00 0.01 4 6 0.00 0.02 0.02 0.02 -0.01 -0.02 -0.01 0.04 -0.01 5 6 0.01 0.04 0.01 -0.03 0.00 0.02 -0.01 -0.14 -0.02 6 6 0.09 -0.02 -0.08 -0.08 0.03 0.04 0.02 0.02 0.01 7 1 0.05 -0.06 0.04 -0.03 0.05 -0.05 -0.10 0.08 -0.06 8 1 -0.34 0.07 0.31 -0.27 0.01 0.27 0.03 0.10 0.02 9 1 0.05 0.01 -0.17 -0.47 -0.01 0.55 -0.16 -0.01 0.05 10 6 0.00 -0.03 -0.01 -0.01 0.02 0.01 0.02 0.01 0.02 11 6 0.01 0.02 0.01 0.02 -0.02 0.00 -0.04 0.13 0.01 12 1 0.04 0.12 -0.12 0.25 0.07 -0.19 0.28 -0.07 -0.20 13 1 -0.62 -0.09 0.44 0.28 0.05 -0.26 0.05 0.09 0.17 14 1 0.07 -0.02 0.05 -0.09 0.03 -0.01 0.48 -0.20 0.21 15 1 0.02 0.04 -0.02 0.04 0.00 -0.08 0.02 -0.15 -0.02 16 1 -0.02 -0.02 -0.05 0.09 0.06 0.08 -0.44 -0.33 -0.29 17 16 -0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 18 8 0.11 0.18 0.10 0.02 0.04 0.01 -0.01 -0.01 0.00 19 8 -0.14 -0.03 -0.04 -0.03 0.00 -0.01 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 950.0909 981.8120 988.0956 Red. masses -- 1.5577 1.6251 1.5650 Frc consts -- 0.8285 0.9230 0.9003 IR Inten -- 3.4850 13.2978 44.2403 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.01 -0.09 -0.01 0.07 0.08 -0.01 -0.08 2 6 0.09 0.07 0.07 0.09 0.01 -0.04 -0.05 0.00 0.04 3 6 -0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 4 6 0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.02 5 6 -0.01 -0.02 0.02 0.08 -0.02 -0.05 0.09 0.00 -0.06 6 6 -0.01 -0.03 0.02 0.00 0.00 0.01 -0.09 -0.01 0.07 7 1 0.42 -0.31 0.19 0.12 -0.06 0.01 -0.10 0.03 0.04 8 1 -0.16 -0.15 0.19 0.39 -0.10 -0.36 -0.35 0.03 0.31 9 1 0.19 0.03 0.00 -0.20 -0.04 0.41 0.20 0.01 -0.28 10 6 -0.12 -0.04 -0.08 -0.04 -0.01 -0.01 0.02 0.01 0.00 11 6 -0.02 0.04 0.00 -0.03 0.03 0.00 -0.02 0.03 0.00 12 1 0.14 0.03 -0.12 -0.35 -0.21 0.41 -0.37 -0.20 0.41 13 1 0.05 -0.03 -0.03 0.09 0.03 0.00 0.36 0.04 -0.25 14 1 0.12 -0.06 0.07 0.08 -0.03 0.01 0.12 -0.04 0.01 15 1 -0.07 0.65 0.07 0.03 0.20 -0.06 -0.03 -0.09 0.05 16 1 -0.14 -0.10 -0.06 -0.08 -0.06 -0.15 -0.09 -0.07 -0.14 17 16 0.00 0.01 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 18 8 -0.01 -0.02 -0.01 0.05 0.07 0.01 0.02 0.03 0.00 19 8 0.02 0.00 0.01 -0.07 -0.01 -0.02 -0.03 -0.01 -0.01 28 29 30 A A A Frequencies -- 1026.0022 1039.1625 1137.3103 Red. masses -- 1.3821 1.3604 1.5412 Frc consts -- 0.8572 0.8655 1.1745 IR Inten -- 50.1968 115.8832 13.2710 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.06 -0.04 -0.10 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 -0.07 0.00 3 6 -0.03 -0.01 0.05 0.01 0.00 -0.01 0.03 0.03 0.02 4 6 0.01 0.01 -0.02 0.02 0.01 -0.05 0.00 -0.02 0.00 5 6 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.05 0.05 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 7 1 -0.33 -0.11 0.56 0.11 0.03 -0.18 0.07 -0.06 0.03 8 1 0.03 -0.01 -0.03 -0.01 0.00 0.01 -0.10 -0.14 -0.06 9 1 -0.06 0.00 0.08 0.02 0.00 -0.03 0.42 -0.39 0.29 10 6 0.08 0.02 -0.14 -0.02 -0.01 0.04 -0.01 -0.02 -0.01 11 6 -0.02 -0.01 0.05 -0.07 -0.03 0.14 0.00 0.01 0.00 12 1 0.03 0.00 -0.01 0.06 0.01 -0.03 0.48 -0.25 0.34 13 1 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.07 0.22 0.16 14 1 0.09 0.04 -0.18 0.30 0.13 -0.58 0.04 -0.02 0.02 15 1 -0.34 -0.08 0.55 0.11 0.03 -0.17 -0.01 0.02 0.01 16 1 0.10 0.04 -0.18 0.30 0.13 -0.57 0.00 0.00 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1146.7090 1160.5358 1182.5706 Red. masses -- 1.4850 11.1745 1.0784 Frc consts -- 1.1505 8.8674 0.8885 IR Inten -- 40.9599 200.9138 2.6831 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.01 2 6 -0.04 -0.06 -0.01 0.00 0.05 0.02 -0.02 0.02 -0.01 3 6 0.07 0.03 0.05 -0.02 -0.01 -0.01 0.04 0.03 0.03 4 6 -0.02 0.10 0.00 0.02 -0.04 -0.02 0.00 -0.03 0.00 5 6 -0.01 -0.07 -0.05 -0.08 0.00 0.05 -0.02 -0.01 -0.02 6 6 0.01 0.00 0.03 0.03 0.01 0.00 0.00 -0.02 0.01 7 1 0.16 -0.13 0.07 -0.05 0.06 -0.05 0.05 -0.03 0.02 8 1 0.01 0.49 0.00 0.01 -0.23 -0.01 0.05 0.70 -0.01 9 1 0.15 -0.18 0.12 -0.08 0.17 -0.26 0.15 -0.10 0.13 10 6 -0.02 -0.04 -0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 11 6 -0.01 -0.05 -0.02 0.01 0.02 0.01 -0.01 0.00 0.00 12 1 -0.29 0.16 -0.28 0.33 -0.07 0.01 0.15 -0.14 0.11 13 1 0.33 0.28 0.39 -0.23 -0.21 -0.28 -0.31 -0.32 -0.43 14 1 -0.20 0.07 -0.09 0.11 -0.04 0.04 0.01 -0.01 0.01 15 1 0.00 0.09 0.01 0.00 -0.01 0.00 0.00 0.05 0.01 16 1 0.08 0.06 0.04 -0.01 -0.01 0.03 -0.03 -0.02 -0.02 17 16 0.02 0.01 0.01 0.33 0.14 0.11 0.00 0.00 0.00 18 8 0.00 -0.01 -0.01 -0.11 -0.21 -0.08 0.00 0.00 0.00 19 8 -0.04 0.00 -0.01 -0.53 -0.05 -0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1244.5080 1305.5595 1328.9113 Red. masses -- 1.3882 1.3337 1.2450 Frc consts -- 1.2668 1.3394 1.2954 IR Inten -- 0.3023 15.3450 17.5426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.01 -0.05 0.00 -0.02 -0.01 -0.03 2 6 -0.02 -0.02 -0.01 0.07 -0.01 0.05 -0.02 -0.04 0.00 3 6 0.08 0.04 0.05 -0.02 -0.04 -0.02 0.07 0.01 0.04 4 6 -0.03 0.12 0.02 -0.01 -0.06 -0.01 0.04 -0.07 0.01 5 6 -0.01 -0.03 -0.02 -0.05 0.08 -0.03 0.01 0.02 0.03 6 6 0.00 -0.02 -0.01 -0.02 -0.04 -0.04 0.00 0.04 -0.01 7 1 0.11 -0.09 0.05 -0.33 0.20 -0.17 -0.32 0.18 -0.17 8 1 -0.01 -0.05 0.00 0.02 0.43 -0.02 -0.03 -0.01 -0.03 9 1 -0.47 0.33 -0.39 -0.11 0.12 -0.10 -0.12 0.05 -0.10 10 6 -0.02 -0.03 -0.02 0.01 0.00 0.01 0.00 -0.03 0.00 11 6 0.00 -0.04 -0.01 0.00 0.01 0.00 0.02 0.01 0.02 12 1 0.43 -0.35 0.32 0.11 -0.07 0.12 -0.10 0.11 -0.07 13 1 0.02 -0.01 0.02 0.21 0.21 0.32 -0.03 0.01 -0.03 14 1 -0.14 0.05 -0.05 0.32 -0.18 0.13 -0.36 0.22 -0.14 15 1 0.00 0.10 0.02 0.00 0.34 0.06 0.02 0.50 0.10 16 1 0.07 0.06 0.05 0.18 0.19 0.13 -0.33 -0.35 -0.25 17 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.2631 1371.2654 1435.2423 Red. masses -- 1.3858 2.4111 4.2108 Frc consts -- 1.4754 2.6712 5.1105 IR Inten -- 5.1569 31.9807 6.5226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.03 0.02 0.04 -0.13 -0.12 -0.16 2 6 -0.06 0.00 -0.04 0.03 0.06 0.01 0.19 -0.13 0.17 3 6 0.06 -0.01 0.03 -0.15 -0.13 -0.11 -0.11 -0.06 -0.07 4 6 -0.04 0.06 -0.01 -0.02 0.22 0.04 -0.03 0.13 0.01 5 6 0.04 -0.07 0.01 -0.01 -0.05 -0.04 0.16 -0.13 0.15 6 6 0.03 0.03 0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 7 1 -0.32 0.15 -0.17 -0.39 0.19 -0.20 0.01 0.00 0.01 8 1 -0.02 -0.29 0.00 0.03 0.03 0.03 -0.08 0.44 -0.14 9 1 0.09 -0.10 0.07 0.33 -0.18 0.24 -0.26 0.19 -0.27 10 6 0.02 -0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 11 6 -0.05 -0.02 -0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 12 1 -0.12 0.06 -0.11 0.28 -0.24 0.18 -0.19 0.21 -0.19 13 1 -0.15 -0.15 -0.22 0.02 -0.04 0.01 -0.24 -0.04 -0.32 14 1 0.31 -0.21 0.12 -0.36 0.24 -0.13 0.00 0.00 0.00 15 1 0.03 0.45 0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 16 1 0.27 0.31 0.21 -0.08 -0.14 -0.07 0.05 0.08 0.05 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1499.9379 1604.8126 1763.8599 Red. masses -- 10.2189 8.7235 9.9427 Frc consts -- 13.5457 13.2369 18.2257 IR Inten -- 258.7507 48.8579 7.7279 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.52 0.01 -0.11 0.39 -0.17 0.01 -0.02 0.00 2 6 0.11 -0.29 0.03 0.18 -0.34 0.19 0.05 -0.02 0.04 3 6 0.00 0.04 0.03 -0.03 -0.03 -0.02 -0.27 0.57 -0.07 4 6 -0.03 0.01 0.00 -0.01 -0.04 -0.01 -0.27 -0.10 -0.16 5 6 0.28 0.02 0.22 -0.26 0.06 -0.29 0.00 -0.02 0.00 6 6 -0.29 -0.28 -0.39 0.23 -0.04 0.31 0.02 0.01 0.02 7 1 0.02 -0.03 0.03 0.03 0.02 0.02 -0.08 -0.23 -0.09 8 1 -0.06 0.09 0.05 -0.12 -0.30 -0.09 0.00 0.01 0.03 9 1 -0.02 -0.20 0.17 -0.12 -0.08 -0.08 -0.09 0.08 -0.06 10 6 -0.02 -0.01 -0.02 -0.04 0.06 -0.01 0.23 -0.43 0.06 11 6 -0.03 0.00 -0.02 0.06 0.00 0.03 0.21 0.03 0.11 12 1 0.12 0.01 0.23 0.04 -0.18 -0.02 -0.06 0.00 -0.04 13 1 -0.10 0.01 0.01 -0.09 -0.28 -0.18 0.00 -0.01 0.01 14 1 0.00 -0.02 0.01 0.00 0.03 0.01 0.08 0.09 0.05 15 1 -0.01 0.05 -0.02 -0.05 -0.03 -0.03 0.22 -0.01 0.13 16 1 0.02 0.04 0.02 0.02 -0.05 -0.02 0.07 -0.10 0.02 17 16 0.01 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 -0.08 -0.08 0.02 0.01 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1768.2092 2723.4166 2729.5736 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0621 4.7830 4.8046 IR Inten -- 7.0311 37.1375 41.5499 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 3 6 -0.19 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.54 0.04 0.30 0.00 0.01 0.00 0.00 0.00 0.00 5 6 -0.05 0.03 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 -0.10 -0.07 -0.02 -0.06 -0.02 0.19 0.60 0.23 8 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.05 0.00 0.05 9 1 -0.05 0.00 -0.03 0.01 0.02 0.01 -0.06 -0.14 -0.05 10 6 0.12 -0.21 0.04 0.01 0.00 0.00 -0.06 -0.04 -0.05 11 6 -0.44 -0.05 -0.23 -0.02 0.08 0.01 0.00 0.01 0.00 12 1 0.09 -0.05 0.03 0.03 0.13 0.09 0.00 -0.01 0.00 13 1 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 0.01 0.00 14 1 -0.07 -0.24 -0.09 -0.26 -0.56 -0.26 -0.03 -0.06 -0.03 15 1 0.11 -0.01 0.07 -0.06 0.01 -0.04 0.61 -0.12 0.35 16 1 -0.16 0.22 -0.04 0.48 -0.51 0.13 0.05 -0.05 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1578 2739.2798 2750.0728 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7823 IR Inten -- 101.6367 34.7817 135.0859 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.03 2 6 0.00 -0.01 0.00 0.01 0.03 0.01 -0.03 -0.06 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 0.01 0.03 0.01 -0.02 -0.08 -0.03 0.00 0.02 0.01 8 1 -0.06 0.00 -0.06 0.57 -0.01 0.64 0.31 -0.01 0.35 9 1 0.06 0.13 0.05 -0.18 -0.40 -0.15 0.33 0.73 0.28 10 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.18 0.79 0.51 0.03 0.14 0.09 -0.01 -0.05 -0.03 13 1 0.06 -0.14 0.06 -0.04 0.08 -0.03 -0.07 0.18 -0.07 14 1 0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.03 -0.01 0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 16 1 -0.09 0.10 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2769.2481 2780.2972 2790.1346 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5274 217.4822 151.8499 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 0.01 0.02 0.01 0.10 0.26 0.11 0.22 0.58 0.25 8 1 -0.13 0.00 -0.15 -0.01 0.00 -0.01 0.03 0.00 0.03 9 1 -0.04 -0.09 -0.03 0.00 0.00 0.00 0.02 0.05 0.02 10 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.03 -0.05 0.01 11 6 0.01 0.00 0.00 -0.05 -0.01 -0.03 0.02 0.00 0.01 12 1 0.03 0.12 0.08 0.01 0.04 0.02 -0.01 -0.03 -0.02 13 1 -0.34 0.82 -0.33 -0.04 0.09 -0.04 0.02 -0.06 0.02 14 1 -0.03 -0.09 -0.04 0.22 0.58 0.24 -0.10 -0.25 -0.11 15 1 -0.03 0.00 -0.02 -0.23 0.03 -0.14 -0.53 0.06 -0.32 16 1 -0.06 0.08 -0.02 0.39 -0.46 0.10 -0.17 0.20 -0.04 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.810721915.302352100.86132 X 0.99861 -0.02361 0.04720 Y 0.02259 0.99950 0.02198 Z -0.04769 -0.02088 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07481 0.04522 0.04123 Rotational constants (GHZ): 1.55875 0.94227 0.85905 1 imaginary frequencies ignored. Zero-point vibrational energy 344897.8 (Joules/Mol) 82.43254 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.57 132.23 209.80 253.04 320.83 (Kelvin) 376.63 442.20 473.79 489.42 578.46 617.43 654.53 708.51 791.61 862.18 869.92 1038.20 1127.60 1185.95 1209.93 1242.38 1323.97 1361.00 1366.97 1412.61 1421.65 1476.19 1495.12 1636.33 1649.86 1669.75 1701.45 1790.57 1878.41 1912.00 1934.09 1972.94 2064.99 2158.07 2308.96 2537.80 2544.06 3918.38 3927.24 3936.72 3941.21 3956.74 3984.33 4000.22 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142533 Thermal correction to Gibbs Free Energy= 0.095630 Sum of electronic and zero-point Energies= 0.137805 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.848 38.738 98.717 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.529 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.935 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.211 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.861 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103166D-43 -43.986465 -101.282577 Total V=0 0.273488D+17 16.436938 37.847450 Vib (Bot) 0.155969D-57 -57.806961 -133.105447 Vib (Bot) 1 0.359924D+01 0.556211 1.280723 Vib (Bot) 2 0.223633D+01 0.349536 0.804837 Vib (Bot) 3 0.139220D+01 0.143702 0.330887 Vib (Bot) 4 0.114362D+01 0.058282 0.134200 Vib (Bot) 5 0.885927D+00 -0.052602 -0.121120 Vib (Bot) 6 0.741353D+00 -0.129975 -0.299278 Vib (Bot) 7 0.616193D+00 -0.210283 -0.484196 Vib (Bot) 8 0.567643D+00 -0.245925 -0.566262 Vib (Bot) 9 0.545818D+00 -0.262952 -0.605470 Vib (Bot) 10 0.442648D+00 -0.353941 -0.814980 Vib (Bot) 11 0.406293D+00 -0.391161 -0.900681 Vib (Bot) 12 0.375453D+00 -0.425445 -0.979622 Vib (Bot) 13 0.335985D+00 -0.473681 -1.090690 Vib (Bot) 14 0.285174D+00 -0.544890 -1.254655 Vib (Bot) 15 0.249374D+00 -0.603150 -1.388803 Vib (Bot) 16 0.245786D+00 -0.609443 -1.403294 Vib (V=0) 0.413468D+03 2.616442 6.024580 Vib (V=0) 1 0.413380D+01 0.616350 1.419198 Vib (V=0) 2 0.279154D+01 0.445845 1.026595 Vib (V=0) 3 0.197927D+01 0.296504 0.682726 Vib (V=0) 4 0.174815D+01 0.242578 0.558556 Vib (V=0) 5 0.151728D+01 0.181067 0.416922 Vib (V=0) 6 0.139421D+01 0.144327 0.332325 Vib (V=0) 7 0.129353D+01 0.111777 0.257377 Vib (V=0) 8 0.125645D+01 0.099146 0.228291 Vib (V=0) 9 0.124021D+01 0.093497 0.215284 Vib (V=0) 10 0.116779D+01 0.067363 0.155109 Vib (V=0) 11 0.114426D+01 0.058526 0.134760 Vib (V=0) 12 0.112527D+01 0.051257 0.118025 Vib (V=0) 13 0.110240D+01 0.042339 0.097490 Vib (V=0) 14 0.107561D+01 0.031654 0.072886 Vib (V=0) 15 0.105874D+01 0.024788 0.057077 Vib (V=0) 16 0.105715D+01 0.024135 0.055572 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772650D+06 5.887983 13.557581 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004381 0.000011142 -0.000001152 2 6 0.000005014 -0.000009981 -0.000018017 3 6 0.000004539 -0.000005245 0.000010224 4 6 -0.000001585 -0.000000268 0.000002445 5 6 0.000012655 0.000009635 -0.000005939 6 6 -0.000002813 -0.000004376 -0.000001489 7 1 -0.000000005 -0.000000039 -0.000000051 8 1 0.000000710 0.000000727 -0.000000128 9 1 -0.000002909 -0.000003938 0.000000924 10 6 0.000000923 0.000003544 -0.000000971 11 6 -0.000001384 -0.000003081 -0.000001130 12 1 -0.000003134 -0.000003143 0.000003480 13 1 -0.000001297 -0.000000493 0.000000581 14 1 -0.000000176 0.000000028 -0.000000028 15 1 -0.000000138 0.000000475 -0.000000178 16 1 -0.000000460 0.000000204 -0.000000238 17 16 0.000000815 0.000000179 0.000008968 18 8 -0.000005008 0.000005142 0.000003405 19 8 -0.000001367 -0.000000514 -0.000000706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018017 RMS 0.000004789 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019811 RMS 0.000004738 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06429 0.00216 0.01086 0.01140 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02945 0.04199 0.04422 0.04655 Eigenvalues --- 0.06076 0.07775 0.07989 0.08517 0.08589 Eigenvalues --- 0.09249 0.10117 0.10408 0.10656 0.10774 Eigenvalues --- 0.10868 0.14120 0.14727 0.14866 0.16119 Eigenvalues --- 0.18470 0.22898 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27182 0.27649 0.27936 0.28115 Eigenvalues --- 0.28712 0.36839 0.37729 0.39065 0.45014 Eigenvalues --- 0.49934 0.53983 0.61819 0.75673 0.76881 Eigenvalues --- 0.83753 Eigenvectors required to have negative eigenvalues: R12 R18 D1 D9 D3 1 0.77727 -0.21997 -0.18899 0.18258 -0.16063 R2 R1 D31 R10 D21 1 0.15883 -0.15201 0.14971 -0.14626 -0.14242 Angle between quadratic step and forces= 79.13 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011337 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 2.62303 -0.00001 0.00000 -0.00003 -0.00003 2.62300 R2 2.66839 0.00000 0.00000 0.00004 0.00004 2.66843 R3 2.06351 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.79271 -0.00001 0.00000 -0.00001 -0.00001 2.79270 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 2.81185 0.00000 0.00000 0.00000 0.00000 2.81185 R7 2.53486 0.00000 0.00000 0.00000 0.00000 2.53487 R8 2.81293 0.00000 0.00000 -0.00002 -0.00002 2.81291 R9 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R10 2.62397 -0.00001 0.00000 -0.00004 -0.00004 2.62393 R11 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R12 3.67273 -0.00001 0.00000 0.00032 0.00032 3.67305 R13 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R14 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R15 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.78078 0.00000 0.00000 -0.00005 -0.00005 2.78073 R19 2.70172 0.00000 0.00000 0.00000 0.00000 2.70171 A1 2.09102 0.00000 0.00000 -0.00001 -0.00001 2.09101 A2 2.10141 0.00000 0.00000 0.00001 0.00001 2.10142 A3 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A4 2.09837 0.00001 0.00000 0.00001 0.00001 2.09838 A5 2.09271 0.00000 0.00000 -0.00002 -0.00002 2.09269 A6 2.03311 0.00000 0.00000 -0.00002 -0.00002 2.03309 A7 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A8 2.11992 0.00000 0.00000 -0.00001 -0.00001 2.11991 A9 2.15253 0.00000 0.00000 0.00001 0.00001 2.15254 A10 2.01239 0.00000 0.00000 -0.00002 -0.00002 2.01237 A11 2.16488 0.00001 0.00000 0.00002 0.00002 2.16491 A12 2.10577 0.00000 0.00000 -0.00001 -0.00001 2.10577 A13 2.08768 0.00001 0.00000 0.00002 0.00002 2.08770 A14 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 A15 1.58679 0.00000 0.00000 -0.00007 -0.00007 1.58672 A16 2.11558 0.00000 0.00000 -0.00002 -0.00002 2.11557 A17 1.70026 -0.00001 0.00000 -0.00001 -0.00001 1.70025 A18 1.66681 0.00001 0.00000 0.00009 0.00009 1.66690 A19 2.06053 -0.00001 0.00000 -0.00001 -0.00001 2.06052 A20 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A21 2.11447 0.00000 0.00000 0.00002 0.00002 2.11449 A22 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A23 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A24 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A26 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.24484 0.00000 0.00000 0.00002 0.00002 2.24486 A29 2.08076 -0.00002 0.00000 0.00001 0.00001 2.08077 D1 0.46921 0.00000 0.00000 0.00003 0.00003 0.46924 D2 -3.04720 0.00000 0.00000 -0.00007 -0.00007 -3.04726 D3 -2.80838 0.00000 0.00000 -0.00001 -0.00001 -2.80839 D4 -0.04160 0.00000 0.00000 -0.00010 -0.00010 -0.04170 D5 0.00412 0.00000 0.00000 -0.00006 -0.00006 0.00406 D6 2.98922 0.00000 0.00000 -0.00003 -0.00003 2.98920 D7 -3.00293 0.00000 0.00000 -0.00002 -0.00002 -3.00296 D8 -0.01782 0.00000 0.00000 0.00001 0.00001 -0.01782 D9 -0.41278 -0.00001 0.00000 0.00003 0.00003 -0.41275 D10 2.72380 0.00000 0.00000 0.00009 0.00009 2.72388 D11 3.09128 0.00000 0.00000 0.00012 0.00012 3.09140 D12 -0.05533 0.00000 0.00000 0.00018 0.00018 -0.05515 D13 -0.07303 0.00000 0.00000 -0.00006 -0.00006 -0.07309 D14 3.05068 0.00000 0.00000 -0.00007 -0.00007 3.05061 D15 3.07368 0.00000 0.00000 -0.00012 -0.00012 3.07357 D16 -0.08579 0.00000 0.00000 -0.00013 -0.00013 -0.08592 D17 -0.00738 0.00000 0.00000 -0.00003 -0.00003 -0.00740 D18 -3.13569 0.00000 0.00000 -0.00002 -0.00002 -3.13571 D19 3.12879 0.00000 0.00000 0.00003 0.00003 3.12882 D20 0.00048 0.00000 0.00000 0.00004 0.00004 0.00051 D21 0.53465 0.00000 0.00000 0.00004 0.00004 0.53469 D22 -2.88151 0.00000 0.00000 0.00003 0.00003 -2.88149 D23 -1.19442 0.00001 0.00000 0.00009 0.00009 -1.19432 D24 -2.58971 0.00000 0.00000 0.00005 0.00005 -2.58967 D25 0.27730 0.00000 0.00000 0.00004 0.00004 0.27734 D26 1.96440 0.00001 0.00000 0.00010 0.00010 1.96450 D27 3.13332 0.00000 0.00000 -0.00001 -0.00001 3.13331 D28 -0.01140 0.00000 0.00000 -0.00001 -0.00001 -0.01140 D29 -0.02707 0.00000 0.00000 -0.00002 -0.00002 -0.02709 D30 3.11140 0.00000 0.00000 -0.00002 -0.00002 3.11138 D31 -0.51192 0.00000 0.00000 0.00002 0.00002 -0.51189 D32 2.78778 0.00000 0.00000 0.00000 0.00000 2.78777 D33 2.91550 0.00000 0.00000 0.00003 0.00003 2.91553 D34 -0.06799 0.00000 0.00000 0.00000 0.00000 -0.06798 D35 1.15157 -0.00001 0.00000 -0.00006 -0.00006 1.15151 D36 -1.83192 -0.00001 0.00000 -0.00009 -0.00009 -1.83201 D37 1.19662 0.00001 0.00000 0.00022 0.00022 1.19683 D38 -0.89835 0.00000 0.00000 0.00021 0.00021 -0.89814 D39 -3.03669 0.00000 0.00000 0.00021 0.00021 -3.03648 D40 1.85605 0.00000 0.00000 -0.00017 -0.00017 1.85587 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000490 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-2.807532D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,8) 1.092 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4778 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,4) 1.488 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3414 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4885 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3399 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3885 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0915 -DE/DX = 0.0 ! ! R12 R(5,18) 1.9435 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0854 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0793 -DE/DX = 0.0 ! ! R15 R(10,15) 1.0793 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0808 -DE/DX = 0.0 ! ! R17 R(11,16) 1.0812 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.8068 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.4017 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.3364 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2276 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.9033 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.4887 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2059 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.4625 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3309 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.3015 -DE/DX = 0.0 ! ! A11 A(3,4,11) 124.0387 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.6518 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.6154 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.2096 -DE/DX = 0.0 ! ! A15 A(4,5,18) 90.9165 -DE/DX = 0.0 ! ! A16 A(6,5,12) 121.2141 -DE/DX = 0.0 ! ! A17 A(6,5,18) 97.4177 -DE/DX = 0.0 ! ! A18 A(12,5,18) 95.5014 -DE/DX = 0.0 ! ! A19 A(1,6,5) 118.0597 -DE/DX = 0.0 ! ! A20 A(1,6,13) 120.1639 -DE/DX = 0.0 ! ! A21 A(5,6,13) 121.1502 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.4098 -DE/DX = 0.0 ! ! A23 A(3,10,15) 123.6749 -DE/DX = 0.0 ! ! A24 A(7,10,15) 112.9115 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.4457 -DE/DX = 0.0 ! ! A26 A(4,11,16) 123.5169 -DE/DX = 0.0 ! ! A27 A(14,11,16) 113.0372 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6201 -DE/DX = 0.0 ! ! A29 A(5,18,17) 119.219 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 26.8837 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -174.5914 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -160.9084 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -2.3835 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2358 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 171.2699 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -172.0554 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -1.0212 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -23.6506 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 156.062 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 177.1172 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -3.1702 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -4.1843 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.7911 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 176.1091 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.9155 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -0.4226 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -179.6616 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 179.2662 -DE/DX = 0.0 ! ! D20 D(4,3,10,15) 0.0272 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 30.6334 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -165.0986 -DE/DX = 0.0 ! ! D23 D(3,4,5,18) -68.4351 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) -148.3797 -DE/DX = 0.0 ! ! D25 D(11,4,5,12) 15.8883 -DE/DX = 0.0 ! ! D26 D(11,4,5,18) 112.5518 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 179.5258 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -0.6529 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -1.551 -DE/DX = 0.0 ! ! D30 D(5,4,11,16) 178.2703 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -29.3306 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 159.728 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 167.046 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -3.8954 -DE/DX = 0.0 ! ! D35 D(18,5,6,1) 65.9803 -DE/DX = 0.0 ! ! D36 D(18,5,6,13) -104.9611 -DE/DX = 0.0 ! ! D37 D(4,5,18,17) 68.5611 -DE/DX = 0.0 ! ! D38 D(6,5,18,17) -51.4715 -DE/DX = 0.0 ! ! D39 D(12,5,18,17) -173.9897 -DE/DX = 0.0 ! ! D40 D(19,17,18,5) 106.3436 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RPM6|ZDO|C8H8O2S1|XLT15|06-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,0.5534297052,-0.3573429128,1.744433888|C,0.18 48665825,0.833536172,1.133989494|C,-1.0627502866,0.910467037,0.3456111 372|C,-1.5535677433,-0.3872058592,-0.1921522929|C,-0.6669529276,-1.556 1708078,0.0591943653|C,0.1199068762,-1.5872372608,1.2028501022|H,-1.34 57287134,3.0172222365,0.5456651048|H,1.2770519437,-0.358287845,2.56220 98507|H,0.5902284949,1.7797465718,1.4975939969|C,-1.6944010403,2.07698 10275,0.14662585|C,-2.7149083513,-0.5381690851,-0.8431106764|H,-0.8570 600242,-2.4607388795,-0.5213826598|H,0.5163503137,-2.5220628847,1.5864 04377|H,-3.0587574861,-1.4843856977,-1.2363545058|H,-2.6091897886,2.17 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0.00000027,-0.00000244,-0.00001266,-0.00000964,0.00000594,0.00000281,0 .00000438,0.00000149,0.,0.00000004,0.00000005,-0.00000071,-0.00000073, 0.00000013,0.00000291,0.00000394,-0.00000092,-0.00000092,-0.00000354,0 .00000097,0.00000138,0.00000308,0.00000113,0.00000313,0.00000314,-0.00 000348,0.00000130,0.00000049,-0.00000058,0.00000018,-0.00000003,0.0000 0003,0.00000014,-0.00000048,0.00000018,0.00000046,-0.00000020,0.000000 24,-0.00000081,-0.00000018,-0.00000897,0.00000501,-0.00000514,-0.00000 341,0.00000137,0.00000051,0.00000071|||@ EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) 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 06 21:46:05 2018.