Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6388. 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 16-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\t o ts\to ts.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 -0.27585 0.41073 1.93208 C 0.19253 -0.78395 1.49161 C 1.14261 -0.89144 0.37375 C 1.50291 0.38392 -0.30361 C 0.62952 1.55061 -0.00581 C -0.04766 1.61945 1.1798 H 1.40801 -3.0069 0.4969 H -0.89458 0.48055 2.82794 H -0.05085 -1.70976 2.01109 C 1.65102 -2.07823 0.00385 C 2.56863 0.51827 -1.10561 H 0.7388 2.42387 -0.65331 H -0.51603 2.53815 1.51701 H 3.26065 -0.28324 -1.31992 O -2.80784 -0.63795 -0.28227 O -0.81271 0.84904 -1.10842 S -1.52135 -0.35927 -0.79645 H 2.35011 -2.2032 -0.80842 H 2.82768 1.44391 -1.59899 Add virtual bond connecting atoms O16 and C5 Dist= 3.68D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3567 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4419 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.091 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.471 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4883 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.343 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4875 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3405 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3671 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0926 calculate D2E/DX2 analytically ! ! R12 R(5,16) 1.9463 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0849 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0792 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0789 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0804 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0804 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4132 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4351 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.9412 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.248 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.679 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.2795 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.0995 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.4024 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 116.078 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.2232 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.6978 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 116.0294 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.4096 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5275 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2622 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.7119 calculate D2E/DX2 analytically ! ! A15 A(4,5,16) 92.2321 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 121.5497 calculate D2E/DX2 analytically ! ! A17 A(6,5,16) 98.1871 calculate D2E/DX2 analytically ! ! A18 A(12,5,16) 91.5178 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.2519 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 118.6443 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 121.7373 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.3223 calculate D2E/DX2 analytically ! ! A23 A(3,10,18) 123.709 calculate D2E/DX2 analytically ! ! A24 A(7,10,18) 112.9663 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.6104 calculate D2E/DX2 analytically ! ! A26 A(4,11,19) 123.3452 calculate D2E/DX2 analytically ! ! A27 A(14,11,19) 113.043 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 123.1108 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 133.9997 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 10.9118 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -174.6547 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -173.3575 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 1.076 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.2207 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 174.3934 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -174.6579 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -1.4853 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -3.4704 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 176.1851 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -178.1496 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 1.5059 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -14.4412 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 163.4589 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 165.9089 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -16.191 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -0.5577 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) -179.9588 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 179.0746 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) -0.3265 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 26.824 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -166.8222 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,16) -73.997 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) -151.1411 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,12) 15.2127 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,16) 108.0379 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -0.6481 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) 179.825 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 177.1613 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -2.3656 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -20.3862 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 166.6602 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 173.9317 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.978 calculate D2E/DX2 analytically ! ! D35 D(16,5,6,1) 77.0546 calculate D2E/DX2 analytically ! ! D36 D(16,5,6,13) -95.899 calculate D2E/DX2 analytically ! ! D37 D(4,5,16,17) 65.4165 calculate D2E/DX2 analytically ! ! D38 D(6,5,16,17) -55.5905 calculate D2E/DX2 analytically ! ! D39 D(12,5,16,17) -177.7733 calculate D2E/DX2 analytically ! ! D40 D(5,16,17,15) 105.4073 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 -0.275851 0.410726 1.932080 2 6 0 0.192532 -0.783947 1.491614 3 6 0 1.142606 -0.891441 0.373749 4 6 0 1.502913 0.383916 -0.303612 5 6 0 0.629517 1.550610 -0.005810 6 6 0 -0.047663 1.619451 1.179796 7 1 0 1.408014 -3.006898 0.496896 8 1 0 -0.894584 0.480553 2.827935 9 1 0 -0.050851 -1.709755 2.011086 10 6 0 1.651021 -2.078229 0.003845 11 6 0 2.568626 0.518271 -1.105606 12 1 0 0.738796 2.423870 -0.653305 13 1 0 -0.516026 2.538153 1.517010 14 1 0 3.260645 -0.283236 -1.319916 15 8 0 -2.807838 -0.637947 -0.282265 16 8 0 -0.812711 0.849037 -1.108420 17 16 0 -1.521350 -0.359266 -0.796447 18 1 0 2.350109 -2.203198 -0.808418 19 1 0 2.827680 1.443914 -1.598988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356701 0.000000 3 C 2.477106 1.470992 0.000000 4 C 2.857103 2.510745 1.488346 0.000000 5 C 2.423725 2.807738 2.524072 1.487508 0.000000 6 C 1.441880 2.435415 2.893273 2.476153 1.367104 7 H 4.071278 2.721832 2.135595 3.485318 4.650769 8 H 1.090992 2.136945 3.472109 3.945113 3.390873 9 H 2.133848 1.089131 2.185143 3.486469 3.893681 10 C 3.691317 2.452715 1.343049 2.485684 3.769885 11 C 4.162950 3.753285 2.491849 1.340518 2.456709 12 H 3.430229 3.897329 3.494165 2.206258 1.092600 13 H 2.180806 3.396917 3.977464 3.468648 2.146274 14 H 4.854263 4.191507 2.779299 2.137191 3.465934 15 O 3.523350 3.488579 4.012558 4.430263 4.084314 16 O 3.118489 3.230685 3.008214 2.495229 1.946272 17 S 3.096613 2.890150 2.957910 3.152994 2.983113 18 H 4.608535 3.458260 2.139226 2.768705 4.206625 19 H 4.813297 4.632407 3.490709 2.134620 2.716895 6 7 8 9 10 6 C 0.000000 7 H 4.897801 0.000000 8 H 2.175023 4.785187 0.000000 9 H 3.431423 2.470554 2.485272 0.000000 10 C 4.235708 1.079156 4.582898 2.657284 0.000000 11 C 3.644260 4.042505 5.240991 4.641070 2.968955 12 H 2.150783 5.591427 4.308531 4.980901 4.640355 13 H 1.084938 5.957361 2.468916 4.301770 5.319468 14 H 4.562201 3.761832 5.920639 4.908822 2.750497 15 O 3.853834 4.898207 3.819022 3.742888 4.694432 16 O 2.532739 4.730422 3.954412 4.105991 3.984469 17 S 3.161109 4.154981 3.772834 3.445059 3.695841 18 H 4.931019 1.799256 5.563597 3.736000 1.078940 19 H 4.002506 5.120343 5.863528 5.591440 4.044637 11 12 13 14 15 11 C 0.000000 12 H 2.680329 0.000000 13 H 4.524723 2.509563 0.000000 14 H 1.080385 3.759324 5.501966 0.000000 15 O 5.560674 4.700107 4.310151 6.166768 0.000000 16 O 3.397478 2.257078 3.135924 4.233084 2.621867 17 S 4.194467 3.588119 3.841588 4.811162 1.413187 18 H 2.746355 4.902055 6.008557 2.185626 5.415835 19 H 1.080440 2.493605 4.699699 1.802328 6.150363 16 17 18 19 16 O 0.000000 17 S 1.435093 0.000000 18 H 4.405629 4.288172 0.000000 19 H 3.721153 4.775939 3.762247 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 0.275851 -0.410726 1.932080 2 6 0 -0.192532 0.783947 1.491614 3 6 0 -1.142606 0.891441 0.373749 4 6 0 -1.502913 -0.383916 -0.303612 5 6 0 -0.629517 -1.550610 -0.005810 6 6 0 0.047663 -1.619451 1.179796 7 1 0 -1.408015 3.006898 0.496896 8 1 0 0.894584 -0.480553 2.827935 9 1 0 0.050851 1.709755 2.011086 10 6 0 -1.651021 2.078229 0.003845 11 6 0 -2.568626 -0.518271 -1.105606 12 1 0 -0.738796 -2.423870 -0.653305 13 1 0 0.516026 -2.538153 1.517010 14 1 0 -3.260645 0.283236 -1.319916 15 8 0 2.807838 0.637948 -0.282265 16 8 0 0.812711 -0.849037 -1.108420 17 16 0 1.521350 0.359266 -0.796447 18 1 0 -2.350109 2.203198 -0.808418 19 1 0 -2.827680 -1.443914 -1.598988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4196394 0.8928597 0.8568327 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.521282910566 -0.776159374066 3.651101980929 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 -0.363833067243 1.481445264320 2.818741870081 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 -2.159212767636 1.684579181054 0.706283166543 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 -2.840093913054 -0.725496385968 -0.573743616554 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 -1.189614293944 -2.930228247205 -0.010979394729 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 0.090070470765 -3.060318667100 2.229491246777 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 -2.660761878440 5.682213471971 0.938997270630 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 1.690518852302 -0.908113082641 5.344022585705 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 0.096093851732 3.230968913881 3.800401683784 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 -3.119978259473 3.927283316064 0.007265911084 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 -4.853999576292 -0.979390881772 -2.089292636772 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 -1.396121396419 -4.580450524998 -1.234567617141 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 0.975148565692 -4.796413694873 2.866733354952 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 -6.161726221672 0.535237620248 -2.494279844311 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 5.306044576829 1.205546209577 -0.533403632796 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 O16 Shell 16 SP 6 bf 43 - 46 1.535801422606 -1.604446953206 -2.094610326110 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 S17 Shell 17 SPD 6 bf 47 - 55 2.874934672813 0.678915029231 -1.505066795255 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 H18 Shell 18 S 6 bf 56 - 56 -4.441063162272 4.163440277331 -1.527688706792 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -5.343540393548 -2.728602731538 -3.021649495667 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0806476594 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=1902639. 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) = 0.671013240611E-02 A.U. after 21 cycles NFock= 20 Conv=0.42D-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=1.42D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=2.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.03D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.26D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.47D-06 Max=7.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.87D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.24D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=9.36D-08 Max=7.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.99D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.53D-09 Max=3.18D-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 -- -1.18557 -1.11770 -1.08495 -1.00981 -0.98842 Alpha occ. eigenvalues -- -0.89983 -0.83685 -0.77108 -0.74536 -0.71745 Alpha occ. eigenvalues -- -0.62694 -0.60463 -0.59977 -0.57613 -0.55352 Alpha occ. eigenvalues -- -0.54687 -0.52267 -0.52090 -0.50947 -0.48843 Alpha occ. eigenvalues -- -0.48199 -0.45323 -0.44530 -0.43723 -0.42629 Alpha occ. eigenvalues -- -0.39711 -0.37474 -0.35703 -0.30804 Alpha virt. eigenvalues -- -0.03015 -0.01820 0.01026 0.03723 0.04903 Alpha virt. eigenvalues -- 0.08903 0.10379 0.14027 0.14317 0.15600 Alpha virt. eigenvalues -- 0.17133 0.18746 0.19666 0.20133 0.21212 Alpha virt. eigenvalues -- 0.21603 0.21815 0.22007 0.22385 0.22774 Alpha virt. eigenvalues -- 0.22844 0.23457 0.23886 0.28389 0.29356 Alpha virt. eigenvalues -- 0.29729 0.30621 0.33505 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18557 -1.11770 -1.08495 -1.00981 -0.98842 1 1 C 1S 0.04269 0.12772 0.29915 0.38944 -0.15802 2 1PX -0.00058 -0.02572 -0.05899 -0.01860 0.01997 3 1PY 0.00447 0.00344 0.02160 -0.02807 -0.13408 4 1PZ -0.02155 -0.04878 -0.08970 -0.05754 -0.00489 5 2 C 1S 0.04226 0.12921 0.31554 0.15554 -0.36111 6 1PX 0.00817 -0.01327 -0.03194 0.09374 0.03387 7 1PY -0.01486 -0.04340 -0.08679 -0.14373 -0.02365 8 1PZ -0.01459 -0.02975 -0.05151 0.08731 0.02956 9 3 C 1S 0.03335 0.15432 0.36270 -0.29019 -0.32429 10 1PX 0.01454 0.01669 0.01403 0.11919 -0.04524 11 1PY -0.01066 -0.03800 -0.05674 -0.07627 -0.17532 12 1PZ 0.00065 -0.00314 0.00898 0.12031 -0.08568 13 4 C 1S 0.02733 0.17158 0.36351 -0.29812 0.29491 14 1PX 0.01748 0.04057 0.02925 0.13205 -0.05170 15 1PY 0.00284 -0.00009 0.01372 -0.09690 -0.18565 16 1PZ 0.00653 0.01861 0.04602 0.08498 -0.09113 17 5 C 1S 0.03351 0.17314 0.30391 0.13380 0.37158 18 1PX 0.01784 0.02200 -0.02122 0.10994 -0.04537 19 1PY 0.02095 0.05712 0.07715 -0.03958 0.01165 20 1PZ 0.00580 0.01415 0.06812 0.13094 -0.01251 21 6 C 1S 0.03817 0.14052 0.28131 0.35723 0.16012 22 1PX 0.00293 -0.01841 -0.04724 0.00544 -0.06087 23 1PY 0.01939 0.04780 0.09247 0.08196 -0.04913 24 1PZ -0.01170 -0.03899 -0.04137 0.01128 -0.11619 25 7 H 1S 0.00289 0.01933 0.05899 -0.11073 -0.14527 26 8 H 1S 0.01212 0.03433 0.08879 0.14999 -0.06455 27 9 H 1S 0.01241 0.03572 0.09959 0.03983 -0.16666 28 10 C 1S 0.00849 0.06276 0.17797 -0.32638 -0.32620 29 1PX 0.00479 0.01569 0.03480 -0.01730 -0.06654 30 1PY -0.00647 -0.03726 -0.09108 0.10477 0.06971 31 1PZ 0.00156 0.00751 0.02463 -0.00216 -0.06322 32 11 C 1S 0.00409 0.07085 0.18449 -0.33668 0.30943 33 1PX 0.00489 0.03756 0.07767 -0.07467 0.08703 34 1PY 0.00100 0.00430 0.01386 -0.04528 -0.04305 35 1PZ 0.00260 0.02557 0.06388 -0.06177 0.05003 36 12 H 1S 0.00682 0.05589 0.09459 0.03103 0.17208 37 13 H 1S 0.01040 0.03898 0.08045 0.13346 0.06365 38 14 H 1S 0.00116 0.02340 0.06648 -0.14897 0.09207 39 15 O 1S 0.48816 -0.51682 0.18691 -0.00538 0.04468 40 1PX -0.24094 0.14536 -0.04499 0.00262 -0.00328 41 1PY -0.08203 0.01217 0.00485 0.00025 -0.00297 42 1PZ -0.09557 0.06207 -0.00844 0.00732 -0.00435 43 16 O 1S 0.40975 0.55302 -0.30008 -0.02649 0.01447 44 1PX 0.13592 0.04046 -0.08809 -0.01357 -0.05074 45 1PY 0.18370 0.14226 -0.09552 -0.02468 -0.03501 46 1PZ 0.06816 0.05488 0.01649 0.02635 0.02596 47 17 S 1S 0.62510 0.01342 -0.05636 -0.02152 -0.01662 48 1PX 0.14162 -0.34624 0.10718 0.00213 0.02422 49 1PY -0.15733 -0.24868 0.13599 0.00317 0.00009 50 1PZ 0.05934 -0.12009 0.09106 0.02469 0.00210 51 1D 0 -0.04936 -0.00703 0.00937 0.00287 -0.00145 52 1D+1 0.05430 -0.02411 0.00143 -0.00358 0.00192 53 1D-1 0.02999 0.00926 -0.01233 -0.00425 -0.00392 54 1D+2 0.02831 -0.06194 0.03018 0.00015 0.00621 55 1D-2 0.07198 0.02372 -0.01940 -0.00355 0.00062 56 18 H 1S 0.00227 0.02225 0.06418 -0.14556 -0.10027 57 19 H 1S 0.00097 0.02376 0.06140 -0.11531 0.14146 6 7 8 9 10 O O O O O Eigenvalues -- -0.89983 -0.83685 -0.77108 -0.74536 -0.71745 1 1 C 1S 0.29540 0.26989 -0.03878 -0.12390 -0.21935 2 1PX 0.00179 0.08039 -0.00565 -0.02358 -0.07266 3 1PY 0.18311 -0.21998 0.21467 0.07710 -0.09803 4 1PZ 0.05166 0.05051 0.04447 -0.03958 -0.12479 5 2 C 1S 0.27376 -0.23523 0.25506 0.13310 0.12498 6 1PX 0.09959 0.08422 0.07115 0.01229 -0.16716 7 1PY -0.10914 -0.06604 0.12363 0.10775 0.15218 8 1PZ 0.11892 0.09855 0.13215 -0.00605 -0.17410 9 3 C 1S -0.13592 -0.15524 -0.19892 -0.07686 0.20645 10 1PX 0.06000 -0.14898 0.07246 0.08755 0.10638 11 1PY -0.15092 0.19346 0.22610 0.10451 0.00982 12 1PZ 0.06248 -0.11531 0.14153 0.09981 0.15864 13 4 C 1S 0.12671 -0.16539 -0.20357 -0.12430 -0.19557 14 1PX -0.17738 -0.19702 -0.03787 -0.03425 -0.11109 15 1PY 0.00878 0.04146 -0.24448 -0.11937 0.16502 16 1PZ -0.11869 -0.12960 -0.12252 -0.04171 0.00884 17 5 C 1S -0.32495 -0.17655 0.22922 0.11960 -0.13473 18 1PX -0.10494 0.09365 0.01517 -0.01896 0.17712 19 1PY 0.07576 -0.09418 -0.15252 -0.10551 -0.12381 20 1PZ -0.09980 0.10810 -0.12937 0.05772 0.17963 21 6 C 1S -0.26274 0.31739 -0.11859 0.02936 0.25113 22 1PX 0.06540 0.11098 -0.05292 -0.05975 0.03140 23 1PY 0.11040 0.00481 -0.07794 -0.08306 -0.15111 24 1PZ 0.17208 0.17038 -0.14768 -0.10549 -0.02463 25 7 H 1S -0.14276 0.15587 0.17265 0.06387 -0.16268 26 8 H 1S 0.14908 0.18022 -0.00642 -0.08706 -0.18368 27 9 H 1S 0.11460 -0.09819 0.22517 0.11687 0.06241 28 10 C 1S -0.32007 0.32120 0.17190 0.02811 -0.24555 29 1PX -0.02323 -0.06441 0.00181 0.02575 0.10861 30 1PY 0.02357 0.06089 0.16074 0.07358 -0.17022 31 1PZ -0.01482 -0.05634 0.03871 0.03614 0.11104 32 11 C 1S 0.36989 0.26705 0.15054 0.11405 0.23320 33 1PX 0.02075 -0.08366 -0.07499 -0.07078 -0.19318 34 1PY 0.00062 0.03638 -0.10971 -0.06497 0.03863 35 1PZ 0.01779 -0.05005 -0.09549 -0.06347 -0.10899 36 12 H 1S -0.13983 -0.07534 0.22443 0.08251 -0.07509 37 13 H 1S -0.12496 0.19890 -0.05582 0.01979 0.19587 38 14 H 1S 0.15653 0.18171 0.06863 0.06093 0.20534 39 15 O 1S -0.03823 -0.02538 0.20287 -0.45225 0.10699 40 1PX -0.00265 0.00160 0.08800 -0.23259 0.07056 41 1PY -0.00054 -0.00792 0.01731 -0.04233 0.00826 42 1PZ -0.00087 -0.00700 0.03889 -0.09078 0.02714 43 16 O 1S -0.01935 -0.00360 0.25111 -0.43924 0.09830 44 1PX 0.04689 0.07078 -0.10522 0.13292 0.03639 45 1PY 0.04609 0.01422 -0.16422 0.22001 -0.05908 46 1PZ -0.04099 -0.02242 -0.00363 0.05839 -0.01522 47 17 S 1S 0.02375 0.00647 -0.21248 0.45873 -0.11597 48 1PX -0.01009 0.01823 0.03091 -0.03877 0.01127 49 1PY -0.00605 -0.02728 -0.00597 0.03640 -0.02387 50 1PZ -0.01081 -0.02464 0.02513 -0.01225 0.00172 51 1D 0 0.00161 -0.00038 -0.00169 0.00661 -0.00164 52 1D+1 0.00065 0.00141 0.00234 -0.00830 -0.00093 53 1D-1 0.00530 0.00359 -0.00257 -0.00296 0.00291 54 1D+2 -0.00494 -0.00844 0.00559 -0.00679 -0.00712 55 1D-2 0.00110 0.00049 0.00034 -0.00776 -0.00097 56 18 H 1S -0.12633 0.20663 0.08017 -0.00292 -0.21177 57 19 H 1S 0.16236 0.13016 0.16204 0.11411 0.15147 11 12 13 14 15 O O O O O Eigenvalues -- -0.62694 -0.60463 -0.59977 -0.57613 -0.55352 1 1 C 1S 0.03010 0.04441 -0.14631 -0.10350 0.01170 2 1PX 0.19437 0.08002 -0.12539 0.10569 0.09903 3 1PY -0.06337 0.24734 0.18306 -0.05224 0.03290 4 1PZ 0.30425 0.09370 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27 9 H 1S 0.83946 28 10 C 1S 1.12171 29 1PX 1.09435 30 1PY 1.06534 31 1PZ 1.11926 32 11 C 1S 1.12324 33 1PX 1.04652 34 1PY 1.14343 35 1PZ 1.03184 36 12 H 1S 0.85313 37 13 H 1S 0.83684 38 14 H 1S 0.84136 39 15 O 1S 1.87134 40 1PX 1.49364 41 1PY 1.63296 42 1PZ 1.57526 43 16 O 1S 1.87825 44 1PX 1.54200 45 1PY 1.57736 46 1PZ 1.58093 47 17 S 1S 1.89596 48 1PX 0.79608 49 1PY 0.86147 50 1PZ 0.78608 51 1D 0 0.06459 52 1D+1 0.09365 53 1D-1 0.05430 54 1D+2 0.09921 55 1D-2 0.19266 56 18 H 1S 0.84031 57 19 H 1S 0.84256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.043652 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.287134 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.915423 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.987597 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.951955 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.320231 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.840689 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858223 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839456 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.400668 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.345036 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853126 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.836836 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841365 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.573200 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.578542 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.843995 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840309 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.842562 Mulliken charges: 1 1 C -0.043652 2 C -0.287134 3 C 0.084577 4 C 0.012403 5 C 0.048045 6 C -0.320231 7 H 0.159311 8 H 0.141777 9 H 0.160544 10 C -0.400668 11 C -0.345036 12 H 0.146874 13 H 0.163164 14 H 0.158635 15 O -0.573200 16 O -0.578542 17 S 1.156005 18 H 0.159691 19 H 0.157438 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.098125 2 C -0.126590 3 C 0.084577 4 C 0.012403 5 C 0.194919 6 C -0.157067 10 C -0.081666 11 C -0.028963 15 O -0.573200 16 O -0.578542 17 S 1.156005 APT charges: 1 1 C -0.043652 2 C -0.287134 3 C 0.084577 4 C 0.012403 5 C 0.048045 6 C -0.320231 7 H 0.159311 8 H 0.141777 9 H 0.160544 10 C -0.400668 11 C -0.345036 12 H 0.146874 13 H 0.163164 14 H 0.158635 15 O -0.573200 16 O -0.578542 17 S 1.156005 18 H 0.159691 19 H 0.157438 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.098125 2 C -0.126590 3 C 0.084577 4 C 0.012403 5 C 0.194919 6 C -0.157067 10 C -0.081666 11 C -0.028963 15 O -0.573200 16 O -0.578542 17 S 1.156005 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1815 Y= 0.2878 Z= -0.9425 Tot= 1.5386 N-N= 3.440806476594D+02 E-N=-6.164882105377D+02 KE=-3.448506537653D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.185568 -0.906157 2 O -1.117702 -0.927628 3 O -1.084949 -1.057042 4 O -1.009811 -1.024165 5 O -0.988417 -1.005810 6 O -0.899830 -0.913598 7 O -0.836848 -0.858888 8 O -0.771082 -0.751579 9 O -0.745364 -0.637431 10 O -0.717455 -0.727996 11 O -0.626940 -0.625505 12 O -0.604632 -0.576803 13 O -0.599772 -0.579251 14 O -0.576129 -0.488189 15 O -0.553516 -0.399189 16 O -0.546866 -0.404415 17 O -0.522667 -0.488559 18 O -0.520901 -0.516795 19 O -0.509468 -0.528719 20 O -0.488429 -0.437681 21 O -0.481994 -0.450624 22 O -0.453234 -0.385125 23 O -0.445298 -0.383494 24 O -0.437228 -0.333051 25 O -0.426286 -0.443609 26 O -0.397109 -0.413020 27 O -0.374736 -0.363190 28 O -0.357027 -0.271003 29 O -0.308041 -0.344014 30 V -0.030153 -0.240375 31 V -0.018195 -0.204752 32 V 0.010264 -0.118257 33 V 0.037230 -0.275898 34 V 0.049029 -0.235953 35 V 0.089033 -0.191551 36 V 0.103792 -0.076485 37 V 0.140271 -0.221849 38 V 0.143172 -0.222912 39 V 0.156004 -0.238074 40 V 0.171335 -0.195121 41 V 0.187458 -0.208047 42 V 0.196661 -0.220889 43 V 0.201334 -0.208484 44 V 0.212124 -0.198955 45 V 0.216034 -0.231317 46 V 0.218146 -0.247796 47 V 0.220067 -0.234852 48 V 0.223848 -0.239444 49 V 0.227738 -0.237844 50 V 0.228444 -0.228106 51 V 0.234566 -0.244633 52 V 0.238857 -0.240566 53 V 0.283892 -0.057297 54 V 0.293559 -0.124502 55 V 0.297291 -0.099413 56 V 0.306208 -0.104340 57 V 0.335046 -0.044340 Total kinetic energy from orbitals=-3.448506537653D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 80.480 9.935 98.737 31.763 3.097 66.218 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 -0.000001530 0.000023995 -0.000009103 2 6 0.000147957 -0.000056675 0.000178583 3 6 -0.000016420 0.000020618 0.000009976 4 6 0.000041786 -0.000029734 0.000005373 5 6 0.016617944 0.008094419 0.012711241 6 6 -0.000003276 -0.000015991 0.000003145 7 1 -0.000002481 0.000001978 -0.000001954 8 1 0.000003939 -0.000002591 0.000005090 9 1 -0.000002305 0.000004699 -0.000001480 10 6 -0.000003045 -0.000008104 -0.000003328 11 6 -0.000014637 0.000018862 -0.000023885 12 1 0.000004492 0.000002547 0.000001237 13 1 -0.000004592 0.000000675 -0.000007507 14 1 0.000000787 -0.000007957 0.000011427 15 8 -0.000000398 0.000004125 0.000006819 16 8 -0.016629916 -0.008077253 -0.012702398 17 16 -0.000140668 0.000022063 -0.000194040 18 1 0.000005578 0.000005350 0.000002916 19 1 -0.000003217 -0.000001027 0.000007887 ------------------------------------------------------------------- Cartesian Forces: Max 0.016629916 RMS 0.004202171 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022632094 RMS 0.002414359 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 --- -0.02402 0.00199 0.00475 0.00981 0.01067 Eigenvalues --- 0.01436 0.01718 0.01825 0.01927 0.01967 Eigenvalues --- 0.02121 0.02265 0.02675 0.03082 0.04396 Eigenvalues --- 0.04403 0.04720 0.05191 0.07466 0.08154 Eigenvalues --- 0.08541 0.08616 0.09321 0.10445 0.10660 Eigenvalues --- 0.10778 0.10899 0.11165 0.12961 0.14866 Eigenvalues --- 0.14956 0.16246 0.17647 0.26110 0.26425 Eigenvalues --- 0.26885 0.26965 0.27263 0.27971 0.28013 Eigenvalues --- 0.28126 0.37027 0.37952 0.38835 0.42975 Eigenvalues --- 0.49376 0.54246 0.61072 0.68181 0.75391 Eigenvalues --- 0.76875 Eigenvectors required to have negative eigenvalues: R12 A28 D35 D23 D26 1 0.44327 0.31452 0.30754 -0.30201 -0.24606 A18 D9 D36 D31 D1 1 -0.23694 0.22218 0.20259 0.20036 -0.19862 RFO step: Lambda0=3.996494880D-03 Lambda=-1.08005877D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.711 Iteration 1 RMS(Cart)= 0.16306587 RMS(Int)= 0.00851557 Iteration 2 RMS(Cart)= 0.00943983 RMS(Int)= 0.00050315 Iteration 3 RMS(Cart)= 0.00010363 RMS(Int)= 0.00050081 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00050081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56379 0.00002 0.00000 0.01308 0.01275 2.57654 R2 2.72476 0.00004 0.00000 -0.00994 -0.00979 2.71496 R3 2.06168 0.00000 0.00000 0.00177 0.00177 2.06345 R4 2.77977 0.00003 0.00000 0.00532 0.00483 2.78460 R5 2.05816 0.00000 0.00000 0.00312 0.00312 2.06128 R6 2.81257 0.00004 0.00000 -0.00042 -0.00056 2.81200 R7 2.53799 0.00000 0.00000 -0.00075 -0.00075 2.53724 R8 2.81098 0.00004 0.00000 -0.00607 -0.00573 2.80526 R9 2.53321 -0.00001 0.00000 -0.00024 -0.00024 2.53298 R10 2.58345 0.00003 0.00000 -0.00117 -0.00069 2.58276 R11 2.06471 0.00000 0.00000 -0.00457 -0.00457 2.06015 R12 3.67792 0.02263 0.00000 0.22638 0.22638 3.90431 R13 2.05024 0.00000 0.00000 0.00176 0.00176 2.05200 R14 2.03931 0.00000 0.00000 0.00041 0.00041 2.03971 R15 2.03890 0.00000 0.00000 0.00112 0.00112 2.04002 R16 2.04163 0.00000 0.00000 0.00045 0.00045 2.04208 R17 2.04173 -0.00001 0.00000 0.00051 0.00051 2.04225 R18 2.67054 0.00000 0.00000 0.01281 0.01281 2.68334 R19 2.71193 0.00001 0.00000 0.01384 0.01384 2.72577 A1 2.11082 0.00002 0.00000 -0.00685 -0.00775 2.10308 A2 2.11618 -0.00001 0.00000 -0.00332 -0.00313 2.11304 A3 2.05389 -0.00001 0.00000 0.00792 0.00808 2.06196 A4 2.13418 -0.00005 0.00000 0.00073 -0.00146 2.13272 A5 2.11359 0.00002 0.00000 -0.00720 -0.00731 2.10628 A6 2.03161 0.00003 0.00000 0.00036 0.00020 2.03181 A7 2.02594 0.00002 0.00000 -0.00688 -0.00810 2.01784 A8 2.11574 0.00000 0.00000 0.00076 0.00136 2.11710 A9 2.14148 -0.00001 0.00000 0.00617 0.00676 2.14824 A10 2.02509 0.00005 0.00000 -0.00556 -0.00588 2.01921 A11 2.15390 -0.00001 0.00000 0.00445 0.00458 2.15848 A12 2.10360 -0.00003 0.00000 0.00149 0.00162 2.10522 A13 2.09897 -0.00009 0.00000 0.00948 0.00807 2.10704 A14 2.03701 0.00004 0.00000 -0.00214 -0.00199 2.03501 A15 1.60975 0.00016 0.00000 -0.04802 -0.04809 1.56166 A16 2.12144 0.00004 0.00000 0.00197 0.00237 2.12381 A17 1.71369 0.00014 0.00000 -0.06914 -0.06902 1.64467 A18 1.59729 -0.00021 0.00000 0.08033 0.08045 1.67774 A19 2.08134 0.00005 0.00000 -0.01322 -0.01338 2.06796 A20 2.07073 -0.00001 0.00000 0.00602 0.00566 2.07640 A21 2.12472 -0.00004 0.00000 0.00258 0.00222 2.12694 A22 2.15238 0.00000 0.00000 0.00204 0.00204 2.15442 A23 2.15913 -0.00001 0.00000 -0.00172 -0.00172 2.15740 A24 1.97163 0.00000 0.00000 -0.00034 -0.00034 1.97129 A25 2.15741 -0.00001 0.00000 -0.00002 -0.00002 2.15738 A26 2.15278 0.00000 0.00000 0.00030 0.00030 2.15308 A27 1.97297 0.00001 0.00000 -0.00027 -0.00027 1.97270 A28 2.14869 0.00063 0.00000 -0.14481 -0.14481 2.00388 A29 2.33874 -0.00001 0.00000 -0.03480 -0.03480 2.30394 D1 0.19045 -0.00004 0.00000 0.09625 0.09614 0.28659 D2 -3.04830 -0.00002 0.00000 0.01874 0.01880 -3.02950 D3 -3.02566 0.00001 0.00000 0.06022 0.06024 -2.96542 D4 0.01878 0.00003 0.00000 -0.01729 -0.01710 0.00168 D5 0.02131 0.00003 0.00000 -0.00610 -0.00603 0.01528 D6 3.04374 0.00009 0.00000 -0.04884 -0.04886 2.99488 D7 -3.04836 -0.00002 0.00000 0.02912 0.02928 -3.01907 D8 -0.02592 0.00004 0.00000 -0.01362 -0.01355 -0.03947 D9 -0.06057 0.00004 0.00000 -0.11916 -0.11912 -0.17969 D10 3.07501 0.00001 0.00000 -0.10938 -0.10945 2.96556 D11 -3.10930 0.00002 0.00000 -0.04467 -0.04450 3.12939 D12 0.02628 -0.00001 0.00000 -0.03489 -0.03482 -0.00854 D13 -0.25205 -0.00004 0.00000 0.05817 0.05810 -0.19395 D14 2.85290 -0.00008 0.00000 0.07007 0.06998 2.92287 D15 2.89566 -0.00001 0.00000 0.04825 0.04825 2.94391 D16 -0.28259 -0.00004 0.00000 0.06015 0.06013 -0.22246 D17 -0.00973 0.00002 0.00000 -0.00609 -0.00608 -0.01581 D18 -3.14087 0.00003 0.00000 -0.00281 -0.00280 3.13951 D19 3.12544 -0.00002 0.00000 0.00430 0.00428 3.12973 D20 -0.00570 -0.00001 0.00000 0.00757 0.00756 0.00186 D21 0.46817 0.00001 0.00000 0.02992 0.02976 0.49793 D22 -2.91160 -0.00007 0.00000 0.07244 0.07236 -2.83924 D23 -1.29149 -0.00023 0.00000 0.13810 0.13811 -1.15339 D24 -2.63791 0.00005 0.00000 0.01832 0.01820 -2.61971 D25 0.26551 -0.00003 0.00000 0.06084 0.06080 0.32631 D26 1.88562 -0.00019 0.00000 0.12649 0.12655 2.01217 D27 -0.01131 0.00001 0.00000 -0.00454 -0.00455 -0.01586 D28 3.13854 0.00002 0.00000 -0.00643 -0.00643 3.13210 D29 3.09205 -0.00003 0.00000 0.00773 0.00774 3.09979 D30 -0.04129 -0.00002 0.00000 0.00585 0.00586 -0.03543 D31 -0.35581 -0.00001 0.00000 -0.05733 -0.05730 -0.41310 D32 2.90877 -0.00007 0.00000 -0.01342 -0.01336 2.89540 D33 3.03568 0.00008 0.00000 -0.10145 -0.10154 2.93414 D34 0.01707 0.00002 0.00000 -0.05754 -0.05761 -0.04054 D35 1.34486 0.00024 0.00000 -0.15382 -0.15383 1.19103 D36 -1.67375 0.00018 0.00000 -0.10991 -0.10989 -1.78365 D37 1.14173 -0.00002 0.00000 0.03167 0.03386 1.17559 D38 -0.97024 0.00003 0.00000 0.04032 0.03792 -0.93232 D39 -3.10273 0.00001 0.00000 0.03174 0.03195 -3.07078 D40 1.83970 -0.00001 0.00000 0.06022 0.06022 1.89992 Item Value Threshold Converged? Maximum Force 0.022632 0.000450 NO RMS Force 0.002414 0.000300 NO Maximum Displacement 0.849728 0.001800 NO RMS Displacement 0.164913 0.001200 NO Predicted change in Energy=-3.958935D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.351343 0.433092 1.828590 2 6 0 0.051839 -0.766875 1.322117 3 6 0 1.106723 -0.872574 0.298697 4 6 0 1.535297 0.411860 -0.318426 5 6 0 0.679892 1.587287 -0.017879 6 6 0 -0.025256 1.657180 1.150818 7 1 0 1.331474 -2.994468 0.408193 8 1 0 -1.012261 0.485096 2.696225 9 1 0 -0.280600 -1.702001 1.774699 10 6 0 1.630459 -2.060672 -0.043109 11 6 0 2.632384 0.542093 -1.077434 12 1 0 0.791979 2.452457 -0.671650 13 1 0 -0.471980 2.584684 1.496194 14 1 0 3.308909 -0.271839 -1.295545 15 8 0 -2.647363 -0.742990 0.167392 16 8 0 -0.863587 0.710516 -1.075040 17 16 0 -1.407661 -0.482603 -0.474196 18 1 0 2.402266 -2.181391 -0.788184 19 1 0 2.934412 1.475732 -1.530238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363448 0.000000 3 C 2.484208 1.473547 0.000000 4 C 2.858240 2.506281 1.488048 0.000000 5 C 2.409369 2.780669 2.516609 1.484478 0.000000 6 C 1.436697 2.431322 2.899507 2.478875 1.366737 7 H 4.074011 2.726700 2.136571 3.488923 4.647427 8 H 1.091928 2.141941 3.475845 3.947598 3.382982 9 H 2.136944 1.090782 2.188880 3.485263 3.867208 10 C 3.694544 2.455564 1.342650 2.489632 3.769857 11 C 4.166471 3.759050 2.494526 1.340393 2.455059 12 H 3.411190 3.858369 3.477997 2.200301 1.090183 13 H 2.180456 3.396710 3.984838 3.470327 2.148028 14 H 4.863599 4.207817 2.784263 2.137267 3.464176 15 O 3.068299 2.935925 3.758616 4.366273 4.066343 16 O 2.961490 2.960921 2.876708 2.533043 2.066070 17 S 2.693906 2.331886 2.659241 3.079826 2.974987 18 H 4.611441 3.461030 2.138398 2.774393 4.214603 19 H 4.813004 4.634053 3.492849 2.134909 2.717082 6 7 8 9 10 6 C 0.000000 7 H 4.902044 0.000000 8 H 2.176291 4.778655 0.000000 9 H 3.426153 2.477214 2.483532 0.000000 10 C 4.241377 1.079371 4.579176 2.661808 0.000000 11 C 3.643017 4.050521 5.246635 4.653611 2.974570 12 H 2.149820 5.579077 4.297484 4.939086 4.633189 13 H 1.085869 5.963483 2.477953 4.299984 5.326259 14 H 4.563164 3.771695 5.931247 4.935214 2.754218 15 O 3.688278 4.578021 3.252192 3.017400 4.481111 16 O 2.559964 4.554688 3.780920 3.779037 3.868415 17 S 3.021653 3.819808 3.338316 2.795483 3.450552 18 H 4.938341 1.799724 5.559698 3.741116 1.079534 19 H 3.997576 5.129290 5.866905 5.599723 4.051913 11 12 13 14 15 11 C 0.000000 12 H 2.683513 0.000000 13 H 4.520267 2.512891 0.000000 14 H 1.080622 3.761113 5.499878 0.000000 15 O 5.574653 4.769061 4.191829 6.151370 0.000000 16 O 3.500027 2.436796 3.205792 4.292245 2.614991 17 S 4.211396 3.673142 3.763800 4.792188 1.419965 18 H 2.748452 4.907051 6.016240 2.173893 5.336747 19 H 1.080710 2.506229 4.689623 1.802591 6.241866 16 17 18 19 16 O 0.000000 17 S 1.442416 0.000000 18 H 4.371637 4.183301 0.000000 19 H 3.900969 4.878923 3.769400 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 0.619068 -0.590876 1.647903 2 6 0 0.237700 0.663103 1.272286 3 6 0 -0.959081 0.905757 0.447558 4 6 0 -1.587260 -0.305316 -0.146562 5 6 0 -0.793294 -1.555819 -0.048910 6 6 0 0.086583 -1.745795 0.979532 7 1 0 -0.988046 3.028269 0.690541 8 1 0 1.407350 -0.742081 2.388212 9 1 0 0.715654 1.543131 1.704624 10 6 0 -1.432797 2.147042 0.253876 11 6 0 -2.801311 -0.310032 -0.714641 12 1 0 -1.082060 -2.370474 -0.713328 13 1 0 0.506548 -2.722215 1.201672 14 1 0 -3.435502 0.562634 -0.777891 15 8 0 2.698678 0.509862 -0.321375 16 8 0 0.621578 -0.733586 -1.310146 17 16 0 1.353119 0.379086 -0.755734 18 1 0 -2.304255 2.367554 -0.343894 19 1 0 -3.249287 -1.190792 -1.152264 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5526252 0.9712206 0.8716002 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 348.4490907173 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to ts\to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996907 -0.041026 -0.059958 0.029987 Ang= -9.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.687786528044E-02 A.U. after 17 cycles NFock= 16 Conv=0.42D-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 0.001748543 0.011344883 0.006146726 2 6 0.002294933 -0.006599428 0.000700001 3 6 0.006985248 -0.001265495 -0.000298427 4 6 -0.000186425 -0.000180009 -0.000750143 5 6 0.009657255 0.005079301 0.003123527 6 6 -0.002696180 -0.002651831 0.003313329 7 1 0.000033904 -0.000107320 0.000011256 8 1 0.000085996 0.000128405 0.000562230 9 1 0.000928919 -0.001406846 0.002265722 10 6 0.000444281 0.000527816 0.000746655 11 6 -0.000053506 -0.000067038 0.000182496 12 1 -0.000297001 0.000475390 -0.000437942 13 1 0.000299187 0.000136515 0.000343251 14 1 0.000019989 -0.000048450 -0.000035241 15 8 -0.005663366 -0.000400358 0.000900102 16 8 -0.004489561 0.000091469 -0.005351824 17 16 -0.009048192 -0.005083927 -0.011225213 18 1 -0.000072745 -0.000013196 -0.000165893 19 1 0.000008722 0.000040119 -0.000030614 ------------------------------------------------------------------- Cartesian Forces: Max 0.011344883 RMS 0.003626931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052172177 RMS 0.007632703 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 --- -0.03222 0.00016 0.00293 0.00499 0.00987 Eigenvalues --- 0.01455 0.01721 0.01875 0.01928 0.01981 Eigenvalues --- 0.02172 0.02261 0.02771 0.03239 0.04394 Eigenvalues --- 0.04450 0.04606 0.06893 0.07505 0.08540 Eigenvalues --- 0.08615 0.09273 0.10220 0.10651 0.10772 Eigenvalues --- 0.10866 0.11132 0.12930 0.14841 0.14921 Eigenvalues --- 0.15910 0.17583 0.18340 0.26109 0.26439 Eigenvalues --- 0.26885 0.26965 0.27261 0.27971 0.28010 Eigenvalues --- 0.28126 0.37007 0.37956 0.38846 0.43311 Eigenvalues --- 0.49612 0.54605 0.61039 0.68631 0.75394 Eigenvalues --- 0.76886 Eigenvectors required to have negative eigenvalues: R12 D10 A28 D9 D33 1 0.67971 -0.25290 0.23684 -0.21277 -0.19841 D34 D25 D15 D1 D12 1 -0.19584 0.17957 0.17875 0.15438 -0.14135 RFO step: Lambda0=1.445418353D-02 Lambda=-2.45660305D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15274183 RMS(Int)= 0.01201341 Iteration 2 RMS(Cart)= 0.02243741 RMS(Int)= 0.00166871 Iteration 3 RMS(Cart)= 0.00035261 RMS(Int)= 0.00165560 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00165560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57654 0.00989 0.00000 -0.01784 -0.01862 2.55792 R2 2.71496 -0.00179 0.00000 0.01552 0.01625 2.73121 R3 2.06345 0.00040 0.00000 -0.00098 -0.00098 2.06247 R4 2.78460 0.00483 0.00000 -0.00664 -0.00819 2.77641 R5 2.06128 0.00186 0.00000 -0.00245 -0.00245 2.05883 R6 2.81200 0.00079 0.00000 0.00060 -0.00016 2.81184 R7 2.53724 -0.00035 0.00000 0.00116 0.00116 2.53840 R8 2.80526 0.00255 0.00000 0.00249 0.00339 2.80864 R9 2.53298 -0.00009 0.00000 -0.00029 -0.00029 2.53268 R10 2.58276 0.00477 0.00000 -0.00863 -0.00711 2.57565 R11 2.06015 0.00061 0.00000 0.00388 0.00388 2.06403 R12 3.90431 0.02465 0.00000 -0.08900 -0.08900 3.81530 R13 2.05200 0.00010 0.00000 -0.00137 -0.00137 2.05063 R14 2.03971 0.00009 0.00000 0.00003 0.00003 2.03975 R15 2.04002 0.00006 0.00000 -0.00127 -0.00127 2.03875 R16 2.04208 0.00006 0.00000 -0.00019 -0.00019 2.04189 R17 2.04225 0.00005 0.00000 -0.00017 -0.00017 2.04208 R18 2.68334 0.00542 0.00000 -0.01370 -0.01370 2.66965 R19 2.72577 0.00578 0.00000 -0.01601 -0.01601 2.70977 A1 2.10308 -0.00038 0.00000 0.01554 0.01059 2.11366 A2 2.11304 0.00052 0.00000 0.00061 0.00221 2.11526 A3 2.06196 0.00008 0.00000 -0.01020 -0.00860 2.05336 A4 2.13272 -0.00170 0.00000 0.01730 0.00756 2.14028 A5 2.10628 0.00059 0.00000 0.00562 0.00584 2.11212 A6 2.03181 0.00084 0.00000 -0.00148 -0.00126 2.03055 A7 2.01784 -0.00131 0.00000 0.01001 0.00315 2.02099 A8 2.11710 0.00079 0.00000 0.00125 0.00454 2.12164 A9 2.14824 0.00052 0.00000 -0.01135 -0.00805 2.14019 A10 2.01921 0.00384 0.00000 0.00440 0.00045 2.01966 A11 2.15848 -0.00219 0.00000 -0.00613 -0.00425 2.15423 A12 2.10522 -0.00171 0.00000 0.00218 0.00406 2.10928 A13 2.10704 -0.00391 0.00000 0.00551 0.00249 2.10953 A14 2.03501 0.00092 0.00000 -0.01068 -0.01074 2.02427 A15 1.56166 0.00961 0.00000 0.05056 0.05041 1.61207 A16 2.12381 0.00183 0.00000 -0.00935 -0.00929 2.11452 A17 1.64467 0.01072 0.00000 0.04619 0.04565 1.69031 A18 1.67774 -0.01489 0.00000 -0.02394 -0.02363 1.65410 A19 2.06796 0.00272 0.00000 0.01438 0.01215 2.08010 A20 2.07640 -0.00035 0.00000 -0.00743 -0.00678 2.06962 A21 2.12694 -0.00172 0.00000 -0.00067 0.00003 2.12697 A22 2.15442 0.00010 0.00000 -0.00274 -0.00274 2.15168 A23 2.15740 -0.00006 0.00000 0.00174 0.00174 2.15914 A24 1.97129 -0.00004 0.00000 0.00102 0.00102 1.97231 A25 2.15738 0.00000 0.00000 -0.00086 -0.00087 2.15651 A26 2.15308 0.00000 0.00000 -0.00010 -0.00011 2.15297 A27 1.97270 0.00000 0.00000 0.00092 0.00092 1.97362 A28 2.00388 0.05217 0.00000 0.02916 0.02916 2.03303 A29 2.30394 -0.00284 0.00000 0.03725 0.03725 2.34119 D1 0.28659 -0.00022 0.00000 -0.20459 -0.20488 0.08171 D2 -3.02950 -0.00200 0.00000 -0.05485 -0.05484 -3.08434 D3 -2.96542 0.00213 0.00000 -0.14111 -0.14126 -3.10667 D4 0.00168 0.00035 0.00000 0.00864 0.00878 0.01047 D5 0.01528 0.00114 0.00000 0.00617 0.00609 0.02137 D6 2.99488 0.00533 0.00000 0.04851 0.04820 3.04309 D7 -3.01907 -0.00118 0.00000 -0.05611 -0.05597 -3.07504 D8 -0.03947 0.00301 0.00000 -0.01377 -0.01385 -0.05332 D9 -0.17969 0.00044 0.00000 0.27170 0.27146 0.09177 D10 2.96556 -0.00156 0.00000 0.29603 0.29602 -3.02161 D11 3.12939 0.00216 0.00000 0.12739 0.12735 -3.02644 D12 -0.00854 0.00016 0.00000 0.15172 0.15191 0.14337 D13 -0.19395 -0.00171 0.00000 -0.14996 -0.14966 -0.34360 D14 2.92287 -0.00458 0.00000 -0.12907 -0.12915 2.79372 D15 2.94391 0.00033 0.00000 -0.17475 -0.17447 2.76944 D16 -0.22246 -0.00254 0.00000 -0.15386 -0.15396 -0.37642 D17 -0.01581 0.00106 0.00000 -0.01694 -0.01698 -0.03279 D18 3.13951 0.00093 0.00000 -0.01915 -0.01919 3.12032 D19 3.12973 -0.00109 0.00000 0.00920 0.00924 3.13897 D20 0.00186 -0.00122 0.00000 0.00699 0.00703 0.00889 D21 0.49793 0.00183 0.00000 -0.03356 -0.03420 0.46373 D22 -2.83924 -0.00443 0.00000 -0.11575 -0.11609 -2.95533 D23 -1.15339 -0.01622 0.00000 -0.11765 -0.11813 -1.27152 D24 -2.61971 0.00462 0.00000 -0.05364 -0.05401 -2.67372 D25 0.32631 -0.00165 0.00000 -0.13583 -0.13590 0.19041 D26 2.01217 -0.01344 0.00000 -0.13772 -0.13794 1.87422 D27 -0.01586 0.00149 0.00000 -0.01705 -0.01683 -0.03269 D28 3.13210 0.00145 0.00000 -0.00877 -0.00856 3.12355 D29 3.09979 -0.00144 0.00000 0.00485 0.00464 3.10442 D30 -0.03543 -0.00147 0.00000 0.01313 0.01291 -0.02252 D31 -0.41310 -0.00115 0.00000 0.11160 0.11148 -0.30163 D32 2.89540 -0.00561 0.00000 0.06857 0.06853 2.96394 D33 2.93414 0.00559 0.00000 0.19806 0.19769 3.13182 D34 -0.04054 0.00112 0.00000 0.15502 0.15474 0.11420 D35 1.19103 0.01611 0.00000 0.19870 0.19863 1.38966 D36 -1.78365 0.01164 0.00000 0.15567 0.15568 -1.62796 D37 1.17559 0.00080 0.00000 -0.09790 -0.09732 1.07827 D38 -0.93232 0.00359 0.00000 -0.10905 -0.10957 -1.04189 D39 -3.07078 0.00219 0.00000 -0.10385 -0.10391 3.10850 D40 1.89992 0.00315 0.00000 -0.12976 -0.12976 1.77016 Item Value Threshold Converged? Maximum Force 0.052172 0.000450 NO RMS Force 0.007633 0.000300 NO Maximum Displacement 0.591225 0.001800 NO RMS Displacement 0.162435 0.001200 NO Predicted change in Energy=-6.945076D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.303513 0.434008 1.919325 2 6 0 0.228055 -0.749442 1.533187 3 6 0 1.128165 -0.874558 0.378744 4 6 0 1.522639 0.402024 -0.276056 5 6 0 0.640750 1.566660 -0.002390 6 6 0 -0.089078 1.636421 1.146603 7 1 0 1.257596 -3.006123 0.399320 8 1 0 -0.944010 0.505501 2.800135 9 1 0 0.022137 -1.664744 2.087077 10 6 0 1.535255 -2.073923 -0.068644 11 6 0 2.600521 0.525964 -1.062850 12 1 0 0.815026 2.453412 -0.615806 13 1 0 -0.609017 2.542278 1.440929 14 1 0 3.289112 -0.282003 -1.264241 15 8 0 -2.581592 -0.806233 -0.125244 16 8 0 -0.829435 0.835833 -1.177420 17 16 0 -1.393677 -0.423314 -0.787059 18 1 0 2.179722 -2.206857 -0.923589 19 1 0 2.876930 1.449679 -1.550797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353595 0.000000 3 C 2.476981 1.469214 0.000000 4 C 2.855792 2.505031 1.487963 0.000000 5 C 2.422297 2.809384 2.518409 1.486270 0.000000 6 C 1.445296 2.437696 2.894184 2.478976 1.362974 7 H 4.072097 2.727310 2.135590 3.484515 4.631653 8 H 1.091410 2.133958 3.472983 3.944365 3.389937 9 H 2.130481 1.089484 2.183139 3.479574 3.897503 10 C 3.690908 2.455379 1.343263 2.484652 3.749450 11 C 4.163561 3.740944 2.491483 1.340238 2.459335 12 H 3.428704 3.901407 3.487487 2.196437 1.092236 13 H 2.183346 3.397738 3.977538 3.474576 2.144042 14 H 4.853320 4.173029 2.778527 2.136546 3.467513 15 O 3.302742 3.263087 3.744458 4.281044 4.003649 16 O 3.166684 3.313423 3.029733 2.555954 2.018972 17 S 3.041048 2.849547 2.814676 3.073630 2.952049 18 H 4.606819 3.459597 2.139360 2.767186 4.178094 19 H 4.815450 4.622081 3.490471 2.134632 2.722453 6 7 8 9 10 6 C 0.000000 7 H 4.891337 0.000000 8 H 2.178086 4.789832 0.000000 9 H 3.434320 2.484790 2.480294 0.000000 10 C 4.228704 1.079389 4.585856 2.665349 0.000000 11 C 3.653593 4.051793 5.242784 4.622695 2.980378 12 H 2.142653 5.570715 4.307809 4.989335 4.616804 13 H 1.085146 5.945919 2.471462 4.302895 5.309051 14 H 4.572164 3.783559 5.921034 4.880208 2.777849 15 O 3.714402 4.455788 3.600023 3.522898 4.307977 16 O 2.567129 4.647842 3.992893 4.199405 3.909965 17 S 3.111838 3.886856 3.732675 3.436035 3.437917 18 H 4.919749 1.799785 5.566032 3.743417 1.078860 19 H 4.013482 5.126341 5.866998 5.575268 4.051252 11 12 13 14 15 11 C 0.000000 12 H 2.665126 0.000000 13 H 4.542639 2.503188 0.000000 14 H 1.080521 3.744871 5.521767 0.000000 15 O 5.432141 4.733175 4.190045 6.003107 0.000000 16 O 3.445830 2.374073 3.133096 4.268433 2.621738 17 S 4.114706 3.630874 3.791353 4.709159 1.412717 18 H 2.768533 4.865720 5.993521 2.247633 5.026849 19 H 1.080622 2.476517 4.721866 1.802978 6.075920 16 17 18 19 16 O 0.000000 17 S 1.433946 0.000000 18 H 4.286889 3.996104 0.000000 19 H 3.775362 4.725408 3.774884 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 0.403025 -0.638405 1.843200 2 6 0 -0.071787 0.603651 1.590081 3 6 0 -1.019296 0.883149 0.502562 4 6 0 -1.525856 -0.305000 -0.236177 5 6 0 -0.706351 -1.538774 -0.112852 6 6 0 0.074640 -1.752819 0.983476 7 1 0 -1.013096 3.008353 0.712831 8 1 0 1.081346 -0.825126 2.677580 9 1 0 0.219002 1.452529 2.208000 10 6 0 -1.372123 2.139218 0.182939 11 6 0 -2.647700 -0.295463 -0.969398 12 1 0 -0.966806 -2.355816 -0.789303 13 1 0 0.550705 -2.710017 1.169690 14 1 0 -3.293343 0.565970 -1.062150 15 8 0 2.648664 0.643740 -0.211384 16 8 0 0.745802 -0.793350 -1.301062 17 16 0 1.407146 0.391070 -0.836332 18 1 0 -2.049229 2.384964 -0.620226 19 1 0 -3.005954 -1.154458 -1.518511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4011703 0.9463945 0.8980381 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 345.7933306747 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to ts\to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999296 -0.007625 0.036049 -0.006997 Ang= -4.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.530507456193E-02 A.U. after 16 cycles NFock= 15 Conv=0.80D-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 0.000758818 0.001547016 0.002509944 2 6 -0.002159222 -0.002118113 -0.000363466 3 6 0.002014694 -0.000284842 -0.000977993 4 6 -0.002347310 -0.000196056 -0.002124080 5 6 0.020577019 0.011228088 0.015624020 6 6 -0.000982092 -0.001471465 -0.001913489 7 1 0.000030749 -0.000063732 0.000026460 8 1 0.000334706 0.000226099 0.000192922 9 1 0.000261384 -0.000294734 0.000444987 10 6 0.000938535 0.000187055 0.001037429 11 6 0.000568638 0.000050087 0.000817282 12 1 -0.003348683 -0.001032450 -0.002479893 13 1 0.000579448 0.000321763 0.000536872 14 1 0.000035038 0.000026378 0.000075295 15 8 -0.001702994 -0.000192469 -0.000653100 16 8 -0.013836797 -0.009226774 -0.009976746 17 16 -0.001760818 0.001260776 -0.002688373 18 1 0.000095536 0.000049454 -0.000027078 19 1 -0.000056648 -0.000016080 -0.000060992 ------------------------------------------------------------------- Cartesian Forces: Max 0.020577019 RMS 0.004679607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023302370 RMS 0.003187939 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 --- -0.02235 -0.00016 0.00343 0.00551 0.00986 Eigenvalues --- 0.01455 0.01722 0.01875 0.01909 0.01981 Eigenvalues --- 0.02165 0.02256 0.02736 0.02876 0.04388 Eigenvalues --- 0.04448 0.04547 0.06863 0.07509 0.08540 Eigenvalues --- 0.08615 0.09273 0.10223 0.10654 0.10774 Eigenvalues --- 0.10873 0.11134 0.12954 0.14813 0.14920 Eigenvalues --- 0.15935 0.17602 0.18827 0.26108 0.26440 Eigenvalues --- 0.26885 0.26965 0.27260 0.27971 0.28009 Eigenvalues --- 0.28126 0.37008 0.37944 0.38842 0.43332 Eigenvalues --- 0.49633 0.54641 0.61036 0.68685 0.75393 Eigenvalues --- 0.76887 Eigenvectors required to have negative eigenvalues: R12 D25 A28 D34 D22 1 0.91351 0.14711 0.14444 -0.12827 0.11750 D33 A18 R19 D31 D21 1 -0.11320 -0.09595 -0.09570 0.09245 -0.08154 RFO step: Lambda0=1.595621428D-02 Lambda=-4.36659085D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.500 Iteration 1 RMS(Cart)= 0.08576301 RMS(Int)= 0.00940671 Iteration 2 RMS(Cart)= 0.01484541 RMS(Int)= 0.00060669 Iteration 3 RMS(Cart)= 0.00002803 RMS(Int)= 0.00060653 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00060653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55792 0.00195 0.00000 0.01404 0.01383 2.57175 R2 2.73121 0.00104 0.00000 -0.02469 -0.02453 2.70668 R3 2.06247 -0.00003 0.00000 0.00112 0.00112 2.06359 R4 2.77641 0.00177 0.00000 -0.00184 -0.00225 2.77416 R5 2.05883 0.00042 0.00000 -0.00069 -0.00069 2.05813 R6 2.81184 0.00050 0.00000 -0.00044 -0.00063 2.81122 R7 2.53840 -0.00018 0.00000 0.00057 0.00057 2.53897 R8 2.80864 0.00034 0.00000 0.01082 0.01113 2.81977 R9 2.53268 -0.00004 0.00000 -0.00097 -0.00097 2.53171 R10 2.57565 0.00002 0.00000 0.02491 0.02526 2.60091 R11 2.06403 0.00002 0.00000 0.00490 0.00490 2.06893 R12 3.81530 0.02330 0.00000 -0.28558 -0.28558 3.52972 R13 2.05063 0.00014 0.00000 -0.00299 -0.00299 2.04764 R14 2.03975 0.00006 0.00000 -0.00038 -0.00038 2.03937 R15 2.03875 0.00007 0.00000 -0.00065 -0.00065 2.03810 R16 2.04189 -0.00001 0.00000 0.00062 0.00062 2.04251 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.66965 0.00118 0.00000 0.00451 0.00451 2.67416 R19 2.70977 -0.00048 0.00000 0.02926 0.02926 2.73903 A1 2.11366 -0.00009 0.00000 0.00107 -0.00059 2.11307 A2 2.11526 0.00022 0.00000 -0.00723 -0.00650 2.10876 A3 2.05336 -0.00011 0.00000 0.00533 0.00607 2.05943 A4 2.14028 -0.00087 0.00000 0.00391 0.00128 2.14156 A5 2.11212 0.00044 0.00000 -0.00498 -0.00429 2.10783 A6 2.03055 0.00041 0.00000 -0.00002 0.00069 2.03123 A7 2.02099 -0.00027 0.00000 0.00488 0.00260 2.02359 A8 2.12164 0.00009 0.00000 -0.00259 -0.00153 2.12011 A9 2.14019 0.00020 0.00000 -0.00180 -0.00074 2.13944 A10 2.01966 0.00146 0.00000 -0.00186 -0.00323 2.01643 A11 2.15423 -0.00095 0.00000 0.00570 0.00638 2.16062 A12 2.10928 -0.00052 0.00000 -0.00384 -0.00315 2.10613 A13 2.10953 -0.00127 0.00000 -0.00713 -0.00897 2.10056 A14 2.02427 0.00040 0.00000 -0.00247 -0.00363 2.02064 A15 1.61207 0.00223 0.00000 0.01604 0.01622 1.62830 A16 2.11452 0.00096 0.00000 -0.01456 -0.01578 2.09875 A17 1.69031 0.00166 0.00000 0.03947 0.03950 1.72981 A18 1.65410 -0.00430 0.00000 0.02989 0.03008 1.68418 A19 2.08010 0.00107 0.00000 -0.00919 -0.01023 2.06987 A20 2.06962 -0.00048 0.00000 0.01273 0.01318 2.08280 A21 2.12697 -0.00048 0.00000 -0.00515 -0.00467 2.12230 A22 2.15168 0.00008 0.00000 -0.00080 -0.00080 2.15089 A23 2.15914 -0.00010 0.00000 0.00117 0.00117 2.16032 A24 1.97231 0.00002 0.00000 -0.00037 -0.00037 1.97194 A25 2.15651 0.00000 0.00000 -0.00072 -0.00072 2.15579 A26 2.15297 -0.00001 0.00000 0.00112 0.00112 2.15409 A27 1.97362 0.00001 0.00000 -0.00037 -0.00037 1.97324 A28 2.03303 0.01565 0.00000 0.02148 0.02148 2.05451 A29 2.34119 -0.00059 0.00000 -0.01876 -0.01876 2.32243 D1 0.08171 0.00066 0.00000 0.09131 0.09111 0.17282 D2 -3.08434 -0.00062 0.00000 0.03605 0.03587 -3.04847 D3 -3.10667 0.00107 0.00000 0.06995 0.06989 -3.03678 D4 0.01047 -0.00021 0.00000 0.01469 0.01465 0.02512 D5 0.02137 -0.00003 0.00000 0.03868 0.03872 0.06008 D6 3.04309 0.00094 0.00000 0.02360 0.02348 3.06657 D7 -3.07504 -0.00043 0.00000 0.05962 0.05967 -3.01537 D8 -0.05332 0.00054 0.00000 0.04455 0.04444 -0.00889 D9 0.09177 -0.00100 0.00000 -0.14826 -0.14843 -0.05667 D10 -3.02161 -0.00155 0.00000 -0.16720 -0.16745 3.09412 D11 -3.02644 0.00023 0.00000 -0.09534 -0.09539 -3.12183 D12 0.14337 -0.00033 0.00000 -0.11428 -0.11441 0.02896 D13 -0.34360 0.00033 0.00000 0.08372 0.08347 -0.26013 D14 2.79372 -0.00068 0.00000 0.08417 0.08386 2.87758 D15 2.76944 0.00089 0.00000 0.10287 0.10271 2.87215 D16 -0.37642 -0.00012 0.00000 0.10332 0.10310 -0.27332 D17 -0.03279 0.00026 0.00000 0.01575 0.01575 -0.01704 D18 3.12032 0.00035 0.00000 0.01498 0.01498 3.13530 D19 3.13897 -0.00033 0.00000 -0.00460 -0.00460 3.13437 D20 0.00889 -0.00024 0.00000 -0.00537 -0.00537 0.00352 D21 0.46373 -0.00005 0.00000 0.03622 0.03579 0.49952 D22 -2.95533 0.00047 0.00000 -0.06000 -0.06027 -3.01560 D23 -1.27152 -0.00319 0.00000 -0.01892 -0.01902 -1.29054 D24 -2.67372 0.00094 0.00000 0.03576 0.03539 -2.63832 D25 0.19041 0.00145 0.00000 -0.06045 -0.06067 0.12975 D26 1.87422 -0.00220 0.00000 -0.01938 -0.01942 1.85480 D27 -0.03269 0.00045 0.00000 0.00552 0.00556 -0.02713 D28 3.12355 0.00046 0.00000 0.00315 0.00318 3.12673 D29 3.10442 -0.00060 0.00000 0.00600 0.00596 3.11039 D30 -0.02252 -0.00060 0.00000 0.00362 0.00359 -0.01893 D31 -0.30163 -0.00001 0.00000 -0.10030 -0.09998 -0.40160 D32 2.96394 -0.00102 0.00000 -0.08597 -0.08564 2.87829 D33 3.13182 -0.00044 0.00000 -0.00109 -0.00161 3.13021 D34 0.11420 -0.00145 0.00000 0.01324 0.01272 0.12692 D35 1.38966 0.00340 0.00000 -0.05841 -0.05840 1.33126 D36 -1.62796 0.00239 0.00000 -0.04407 -0.04406 -1.67202 D37 1.07827 0.00091 0.00000 0.04709 0.04700 1.12527 D38 -1.04189 0.00162 0.00000 0.04684 0.04732 -0.99457 D39 3.10850 0.00118 0.00000 0.04904 0.04865 -3.12604 D40 1.77016 0.00266 0.00000 0.00082 0.00082 1.77098 Item Value Threshold Converged? Maximum Force 0.023302 0.000450 NO RMS Force 0.003188 0.000300 NO Maximum Displacement 0.307830 0.001800 NO RMS Displacement 0.088318 0.001200 NO Predicted change in Energy= 4.842218D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.331226 0.413741 1.890583 2 6 0 0.156072 -0.781320 1.458783 3 6 0 1.126881 -0.892835 0.363256 4 6 0 1.499193 0.381158 -0.308590 5 6 0 0.602372 1.540878 -0.030571 6 6 0 -0.082220 1.620753 1.160762 7 1 0 1.374974 -3.010596 0.476314 8 1 0 -0.976500 0.470150 2.769739 9 1 0 -0.107175 -1.707242 1.968239 10 6 0 1.632621 -2.081043 -0.007623 11 6 0 2.562811 0.516875 -1.111807 12 1 0 0.798235 2.445175 -0.615836 13 1 0 -0.541461 2.545023 1.490819 14 1 0 3.257773 -0.283718 -1.322314 15 8 0 -2.623457 -0.664106 -0.078036 16 8 0 -0.767255 0.879820 -1.114998 17 16 0 -1.398850 -0.363642 -0.720361 18 1 0 2.342618 -2.206495 -0.809719 19 1 0 2.820178 1.442012 -1.607416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360912 0.000000 3 C 2.483132 1.468021 0.000000 4 C 2.861444 2.505781 1.487632 0.000000 5 C 2.415135 2.794631 2.520549 1.492158 0.000000 6 C 1.432313 2.432191 2.901046 2.489269 1.376343 7 H 4.078892 2.724084 2.135238 3.483604 4.644325 8 H 1.092005 2.137172 3.474637 3.951340 3.388366 9 H 2.134198 1.089117 2.182230 3.482210 3.879302 10 C 3.699166 2.453533 1.343563 2.484113 3.765668 11 C 4.171382 3.753083 2.494992 1.339723 2.461905 12 H 3.418266 3.889304 3.494129 2.201342 1.094829 13 H 2.178617 3.398843 3.984173 3.476270 2.152042 14 H 4.867245 4.195552 2.784397 2.135954 3.471154 15 O 3.208043 3.178259 3.783132 4.259339 3.907707 16 O 3.072600 3.199417 2.985848 2.456775 1.867848 17 S 2.925949 2.709410 2.798854 3.020419 2.847437 18 H 4.615919 3.458064 2.139997 2.767389 4.204561 19 H 4.819200 4.630577 3.493180 2.134798 2.723028 6 7 8 9 10 6 C 0.000000 7 H 4.903190 0.000000 8 H 2.170813 4.785898 0.000000 9 H 3.424645 2.474133 2.477734 0.000000 10 C 4.243713 1.079187 4.585830 2.659069 0.000000 11 C 3.657773 4.046743 5.253123 4.643512 2.972146 12 H 2.147364 5.593822 4.302618 4.973910 4.642496 13 H 1.083566 5.963794 2.475882 4.300964 5.326579 14 H 4.576923 3.770392 5.936521 4.917015 2.756793 15 O 3.634981 4.669129 3.479774 3.406912 4.486297 16 O 2.489446 4.717706 3.911879 4.078596 3.968928 17 S 3.034792 4.016527 3.613086 3.271430 3.556301 18 H 4.940694 1.799109 5.567180 3.737351 1.078514 19 H 4.014807 5.124086 5.875267 5.592182 4.047412 11 12 13 14 15 11 C 0.000000 12 H 2.660462 0.000000 13 H 4.530292 2.498550 0.000000 14 H 1.080849 3.741028 5.509054 0.000000 15 O 5.418558 4.654549 4.134552 6.023436 0.000000 16 O 3.349787 2.269418 3.100672 4.194955 2.627638 17 S 4.077167 3.567570 3.752968 4.696048 1.415105 18 H 2.748906 4.905175 6.015589 2.190281 5.251307 19 H 1.080623 2.465324 4.702798 1.803029 6.033895 16 17 18 19 16 O 0.000000 17 S 1.449430 0.000000 18 H 4.392020 4.171651 0.000000 19 H 3.664452 4.674125 3.765101 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 0.534863 -0.268264 1.855184 2 6 0 -0.001905 0.888670 1.380353 3 6 0 -1.071029 0.912845 0.374631 4 6 0 -1.491570 -0.410136 -0.160083 5 6 0 -0.561640 -1.542659 0.121266 6 6 0 0.231073 -1.528624 1.246311 7 1 0 -1.328134 3.032377 0.347747 8 1 0 1.259294 -0.255023 2.672191 9 1 0 0.298386 1.851810 1.790672 10 6 0 -1.620451 2.067601 -0.037481 11 6 0 -2.623630 -0.610134 -0.848050 12 1 0 -0.802071 -2.489917 -0.372239 13 1 0 0.727857 -2.423497 1.602011 14 1 0 -3.342839 0.170057 -1.053660 15 8 0 2.624372 0.660290 -0.394989 16 8 0 0.695197 -0.963768 -1.133367 17 16 0 1.348521 0.308041 -0.895635 18 1 0 -2.402859 2.128977 -0.777255 19 1 0 -2.916792 -1.571408 -1.245231 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4462266 0.9584460 0.9010600 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 347.3940216954 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to ts\to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995931 0.083269 -0.017028 -0.029965 Ang= 10.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.109195305125E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 1.0003 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 0.000500445 0.003340344 0.002239739 2 6 -0.003534955 -0.002213122 -0.004070889 3 6 0.002742291 -0.000658618 -0.000411761 4 6 -0.000957636 0.000039147 -0.000729080 5 6 0.019765638 0.011160258 0.011684944 6 6 -0.000811048 -0.001750006 0.001491911 7 1 0.000104452 -0.000029386 0.000039670 8 1 0.000238333 0.000092309 0.000273643 9 1 0.000355645 -0.000217655 0.000606485 10 6 0.000252115 0.000004002 0.000475990 11 6 0.000562427 0.000073247 0.000760044 12 1 -0.002989397 -0.000880661 -0.002316148 13 1 0.000406856 0.000294149 0.000362970 14 1 0.000060649 0.000018031 0.000051672 15 8 -0.002490797 -0.000027026 -0.001007064 16 8 -0.012594761 -0.006607839 -0.009568425 17 16 -0.001632287 -0.002672549 0.000182848 18 1 0.000049243 0.000026125 -0.000022176 19 1 -0.000027214 0.000009250 -0.000044373 ------------------------------------------------------------------- Cartesian Forces: Max 0.019765638 RMS 0.004283678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021586340 RMS 0.002803176 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01179 0.00184 0.00448 0.00922 0.01004 Eigenvalues --- 0.01706 0.01741 0.01874 0.01967 0.02069 Eigenvalues --- 0.02193 0.02316 0.02760 0.03004 0.04403 Eigenvalues --- 0.04475 0.05039 0.06910 0.07502 0.08540 Eigenvalues --- 0.08615 0.09250 0.10219 0.10660 0.10774 Eigenvalues --- 0.10877 0.11155 0.12977 0.14864 0.14929 Eigenvalues --- 0.15964 0.17609 0.18941 0.26110 0.26443 Eigenvalues --- 0.26885 0.26965 0.27266 0.27972 0.28013 Eigenvalues --- 0.28127 0.37025 0.37975 0.38885 0.43457 Eigenvalues --- 0.49937 0.54862 0.61079 0.68850 0.75396 Eigenvalues --- 0.76893 Eigenvectors required to have negative eigenvalues: R12 D31 D21 D9 D35 1 -0.74721 -0.22160 0.20125 -0.16591 -0.16258 A18 D1 D32 D24 D23 1 0.16138 0.15772 -0.15252 0.15210 0.14655 RFO step: Lambda0=9.153713839D-03 Lambda=-9.37216915D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.895 Iteration 1 RMS(Cart)= 0.12600107 RMS(Int)= 0.01151157 Iteration 2 RMS(Cart)= 0.01440816 RMS(Int)= 0.00262433 Iteration 3 RMS(Cart)= 0.00020952 RMS(Int)= 0.00262096 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00262096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57175 0.00293 0.00000 0.02990 0.02978 2.60153 R2 2.70668 -0.00076 0.00000 -0.03654 -0.03637 2.67031 R3 2.06359 0.00008 0.00000 0.00217 0.00217 2.06576 R4 2.77416 0.00107 0.00000 0.00283 0.00243 2.77659 R5 2.05813 0.00038 0.00000 0.00179 0.00179 2.05993 R6 2.81122 -0.00011 0.00000 -0.00090 -0.00108 2.81014 R7 2.53897 0.00002 0.00000 -0.00122 -0.00122 2.53774 R8 2.81977 0.00056 0.00000 0.01162 0.01192 2.83169 R9 2.53171 0.00002 0.00000 -0.00159 -0.00159 2.53012 R10 2.60091 0.00159 0.00000 0.03514 0.03538 2.63629 R11 2.06893 -0.00002 0.00000 -0.00073 -0.00073 2.06819 R12 3.52972 0.02159 0.00000 -0.16787 -0.16787 3.36185 R13 2.04764 0.00019 0.00000 -0.00171 -0.00171 2.04593 R14 2.03937 0.00002 0.00000 -0.00084 -0.00084 2.03852 R15 2.03810 0.00005 0.00000 -0.00016 -0.00016 2.03794 R16 2.04251 0.00002 0.00000 0.00111 0.00111 2.04362 R17 2.04208 0.00002 0.00000 -0.00009 -0.00009 2.04199 R18 2.67416 0.00170 0.00000 0.01902 0.01902 2.69318 R19 2.73903 0.00389 0.00000 0.04490 0.04490 2.78393 A1 2.11307 -0.00031 0.00000 -0.00919 -0.01537 2.09769 A2 2.10876 0.00020 0.00000 -0.01279 -0.01037 2.09839 A3 2.05943 0.00010 0.00000 0.01879 0.02117 2.08060 A4 2.14156 0.00004 0.00000 -0.00562 -0.01542 2.12614 A5 2.10783 -0.00015 0.00000 -0.01049 -0.01105 2.09678 A6 2.03123 0.00000 0.00000 0.00547 0.00468 2.03591 A7 2.02359 -0.00064 0.00000 -0.01204 -0.01837 2.00522 A8 2.12011 0.00024 0.00000 0.00518 0.00808 2.12819 A9 2.13944 0.00040 0.00000 0.00657 0.00947 2.14891 A10 2.01643 0.00086 0.00000 -0.00892 -0.01428 2.00215 A11 2.16062 -0.00059 0.00000 0.00887 0.01100 2.17162 A12 2.10613 -0.00027 0.00000 0.00023 0.00228 2.10841 A13 2.10056 -0.00040 0.00000 -0.03651 -0.04596 2.05459 A14 2.02064 -0.00017 0.00000 -0.01821 -0.02671 1.99393 A15 1.62830 0.00078 0.00000 0.02262 0.02421 1.65250 A16 2.09875 0.00082 0.00000 -0.02569 -0.03438 2.06437 A17 1.72981 0.00015 0.00000 0.03121 0.03154 1.76136 A18 1.68418 -0.00165 0.00000 0.16125 0.16170 1.84588 A19 2.06987 0.00011 0.00000 -0.02066 -0.02705 2.04282 A20 2.08280 -0.00011 0.00000 0.02150 0.02297 2.10578 A21 2.12230 0.00000 0.00000 -0.01077 -0.00906 2.11324 A22 2.15089 0.00009 0.00000 0.00145 0.00143 2.15231 A23 2.16032 -0.00008 0.00000 -0.00085 -0.00087 2.15945 A24 1.97194 -0.00002 0.00000 -0.00070 -0.00071 1.97123 A25 2.15579 0.00002 0.00000 -0.00257 -0.00259 2.15320 A26 2.15409 -0.00002 0.00000 0.00326 0.00324 2.15733 A27 1.97324 0.00000 0.00000 -0.00080 -0.00082 1.97242 A28 2.05451 0.01206 0.00000 0.11348 0.11348 2.16799 A29 2.32243 -0.00121 0.00000 -0.07617 -0.07617 2.24626 D1 0.17282 0.00140 0.00000 0.18982 0.18884 0.36165 D2 -3.04847 -0.00028 0.00000 0.02506 0.02529 -3.02318 D3 -3.03678 0.00115 0.00000 0.13416 0.13364 -2.90315 D4 0.02512 -0.00053 0.00000 -0.03061 -0.02990 -0.00479 D5 0.06008 -0.00023 0.00000 0.06291 0.06311 0.12319 D6 3.06657 -0.00026 0.00000 -0.01918 -0.01997 3.04660 D7 -3.01537 0.00001 0.00000 0.11821 0.11892 -2.89645 D8 -0.00889 -0.00002 0.00000 0.03612 0.03585 0.02696 D9 -0.05667 -0.00155 0.00000 -0.24749 -0.24687 -0.30354 D10 3.09412 -0.00139 0.00000 -0.21281 -0.21281 2.88131 D11 -3.12183 0.00007 0.00000 -0.08882 -0.08809 3.07326 D12 0.02896 0.00023 0.00000 -0.05414 -0.05403 -0.02507 D13 -0.26013 0.00049 0.00000 0.06909 0.06868 -0.19145 D14 2.87758 0.00033 0.00000 0.12141 0.12056 2.99814 D15 2.87215 0.00032 0.00000 0.03398 0.03416 2.90631 D16 -0.27332 0.00017 0.00000 0.08630 0.08603 -0.18729 D17 -0.01704 -0.00017 0.00000 -0.01947 -0.01943 -0.03648 D18 3.13530 -0.00007 0.00000 -0.00744 -0.00741 3.12789 D19 3.13437 0.00000 0.00000 0.01764 0.01761 -3.13121 D20 0.00352 0.00011 0.00000 0.02967 0.02963 0.03316 D21 0.49952 0.00057 0.00000 0.16660 0.16363 0.66315 D22 -3.01560 0.00146 0.00000 -0.06617 -0.06593 -3.08153 D23 -1.29054 -0.00002 0.00000 0.12301 0.12224 -1.16830 D24 -2.63832 0.00072 0.00000 0.11603 0.11379 -2.52454 D25 0.12975 0.00162 0.00000 -0.11674 -0.11577 0.01397 D26 1.85480 0.00014 0.00000 0.07243 0.07240 1.92720 D27 -0.02713 0.00001 0.00000 -0.03462 -0.03460 -0.06173 D28 3.12673 0.00004 0.00000 -0.02245 -0.02243 3.10430 D29 3.11039 -0.00015 0.00000 0.02026 0.02024 3.13063 D30 -0.01893 -0.00012 0.00000 0.03242 0.03240 0.01347 D31 -0.40160 -0.00054 0.00000 -0.23656 -0.23402 -0.63562 D32 2.87829 -0.00051 0.00000 -0.15511 -0.15315 2.72515 D33 3.13021 -0.00125 0.00000 0.00518 0.00343 3.13364 D34 0.12692 -0.00122 0.00000 0.08663 0.08430 0.21122 D35 1.33126 0.00038 0.00000 -0.19979 -0.19957 1.13170 D36 -1.67202 0.00042 0.00000 -0.11834 -0.11870 -1.79072 D37 1.12527 0.00152 0.00000 0.11072 0.10709 1.23235 D38 -0.99457 0.00173 0.00000 0.13797 0.14277 -0.85180 D39 -3.12604 0.00128 0.00000 0.11528 0.11412 -3.01192 D40 1.77098 0.00396 0.00000 0.15588 0.15588 1.92686 Item Value Threshold Converged? Maximum Force 0.021586 0.000450 NO RMS Force 0.002803 0.000300 NO Maximum Displacement 0.480412 0.001800 NO RMS Displacement 0.125710 0.001200 NO Predicted change in Energy= 3.130177D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.323099 0.414179 1.850547 2 6 0 0.064065 -0.795470 1.319435 3 6 0 1.152740 -0.897757 0.338012 4 6 0 1.516511 0.380702 -0.328743 5 6 0 0.557022 1.506747 -0.090410 6 6 0 -0.010959 1.617629 1.178962 7 1 0 1.462661 -3.002967 0.512968 8 1 0 -0.970980 0.446848 2.730413 9 1 0 -0.270556 -1.726425 1.777248 10 6 0 1.730575 -2.072261 0.037901 11 6 0 2.575818 0.540893 -1.131745 12 1 0 0.799843 2.426301 -0.631944 13 1 0 -0.386116 2.565915 1.542505 14 1 0 3.299101 -0.239490 -1.325065 15 8 0 -2.877680 -0.509600 -0.083859 16 8 0 -0.778345 0.753032 -0.992410 17 16 0 -1.526767 -0.428891 -0.530656 18 1 0 2.522480 -2.182380 -0.685820 19 1 0 2.809270 1.467581 -1.636113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376672 0.000000 3 C 2.487376 1.469308 0.000000 4 C 2.852121 2.491881 1.487061 0.000000 5 C 2.394919 2.744243 2.513974 1.498466 0.000000 6 C 1.413065 2.418348 2.896301 2.477162 1.395064 7 H 4.081047 2.734869 2.135081 3.487204 4.639156 8 H 1.093151 2.146050 3.470119 3.943402 3.378642 9 H 2.142503 1.090066 2.187205 3.474017 3.824453 10 C 3.699412 2.459631 1.342915 2.489433 3.768685 11 C 4.160990 3.755402 2.501010 1.338881 2.468357 12 H 3.387093 3.837845 3.480620 2.188612 1.094441 13 H 2.174587 3.398725 3.976921 3.449162 2.162812 14 H 4.861289 4.215204 2.793923 2.134226 3.477458 15 O 3.334843 3.271822 4.070985 4.490158 3.982823 16 O 2.899048 2.907256 2.867789 2.417736 1.779015 17 S 2.798163 2.467379 2.855551 3.155590 2.877966 18 H 4.612223 3.462423 2.138849 2.776484 4.222226 19 H 4.803977 4.625236 3.498012 2.135825 2.731913 6 7 8 9 10 6 C 0.000000 7 H 4.895408 0.000000 8 H 2.167803 4.768741 0.000000 9 H 3.407057 2.496399 2.474314 0.000000 10 C 4.236774 1.078740 4.570988 2.673848 0.000000 11 C 3.631823 4.062406 5.244509 4.658843 2.985143 12 H 2.142599 5.588122 4.284798 4.918852 4.642415 13 H 1.082659 5.957380 2.498727 4.300307 5.315721 14 H 4.547036 3.793110 5.928874 4.957598 2.770739 15 O 3.786543 5.040996 3.531348 3.426584 4.867520 16 O 2.459932 4.625559 3.740357 3.751875 3.916440 17 S 3.067363 4.080649 3.422044 2.930543 3.692451 18 H 4.933133 1.798241 5.548671 3.751753 1.078430 19 H 3.987587 5.139816 5.865043 5.598039 4.061575 11 12 13 14 15 11 C 0.000000 12 H 2.637925 0.000000 13 H 4.474972 2.480770 0.000000 14 H 1.081438 3.719294 5.447392 0.000000 15 O 5.651746 4.737519 4.279222 6.306042 0.000000 16 O 3.363751 2.328185 3.141048 4.209670 2.612836 17 S 4.258284 3.684494 3.816798 4.894482 1.425169 18 H 2.760056 4.920399 5.997638 2.187829 5.685268 19 H 1.080574 2.442395 4.639013 1.802992 6.217727 16 17 18 19 16 O 0.000000 17 S 1.473192 0.000000 18 H 4.427876 4.415336 0.000000 19 H 3.714285 4.860026 3.782529 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 0.492754 -0.350981 1.778315 2 6 0 0.054063 0.836949 1.238317 3 6 0 -1.127502 0.902478 0.367411 4 6 0 -1.555990 -0.401268 -0.205295 5 6 0 -0.577212 -1.520196 -0.017163 6 6 0 0.115138 -1.580194 1.192488 7 1 0 -1.418772 3.014384 0.483969 8 1 0 1.225553 -0.349435 2.589478 9 1 0 0.432682 1.784881 1.620828 10 6 0 -1.732749 2.065713 0.077617 11 6 0 -2.690400 -0.590646 -0.890754 12 1 0 -0.872885 -2.460604 -0.492570 13 1 0 0.525036 -2.513947 1.556134 14 1 0 -3.429579 0.183860 -1.043276 15 8 0 2.840435 0.480909 -0.439236 16 8 0 0.660885 -0.810189 -1.079190 17 16 0 1.451565 0.386999 -0.744735 18 1 0 -2.593215 2.148651 -0.567155 19 1 0 -2.973026 -1.536666 -1.329853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5549057 0.9194037 0.8480912 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 347.1794085876 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to ts\to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999702 -0.021894 0.007718 0.007548 Ang= -2.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.122742621360E-01 A.U. after 17 cycles NFock= 16 Conv=0.66D-08 -V/T= 1.0004 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 -0.001341227 0.010150404 0.002935305 2 6 -0.009649008 -0.008471860 -0.006604413 3 6 0.000470758 -0.000469766 -0.002406752 4 6 -0.003134536 -0.003424625 -0.005906144 5 6 0.019898240 0.003655764 0.005851917 6 6 -0.011515196 -0.005081573 0.005658960 7 1 -0.000047363 -0.000089646 0.000031617 8 1 0.001805300 0.000591191 0.000846378 9 1 0.001233956 -0.000169884 0.000775806 10 6 0.000324373 0.000903139 0.001455044 11 6 0.001431198 0.000026736 0.002155865 12 1 -0.008644483 -0.001050928 -0.007251620 13 1 0.000960927 0.000259389 0.001110838 14 1 -0.000039811 0.000104589 -0.000007050 15 8 0.002842475 -0.001057710 0.003014471 16 8 0.001986276 0.007682614 -0.005938221 17 16 0.003517039 -0.003566444 0.004541525 18 1 0.000070165 0.000096032 -0.000142074 19 1 -0.000169083 -0.000087422 -0.000121453 ------------------------------------------------------------------- Cartesian Forces: Max 0.019898240 RMS 0.004826463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034964381 RMS 0.004961587 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04713 0.00301 0.00473 0.00993 0.01001 Eigenvalues --- 0.01702 0.01803 0.01903 0.02022 0.02073 Eigenvalues --- 0.02269 0.02389 0.02803 0.04130 0.04412 Eigenvalues --- 0.04482 0.05444 0.06865 0.07328 0.08539 Eigenvalues --- 0.08615 0.09067 0.10180 0.10618 0.10765 Eigenvalues --- 0.10852 0.11079 0.12896 0.14757 0.14875 Eigenvalues --- 0.15898 0.17582 0.21208 0.26103 0.26450 Eigenvalues --- 0.26885 0.26964 0.27262 0.27972 0.27992 Eigenvalues --- 0.28126 0.36888 0.37867 0.38839 0.43401 Eigenvalues --- 0.49962 0.54912 0.60804 0.68789 0.75393 Eigenvalues --- 0.76887 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D10 D31 1 0.70937 0.23304 -0.20930 0.20701 0.20568 D35 D21 D3 D32 D23 1 0.19238 -0.16552 -0.15188 0.14496 -0.14212 RFO step: Lambda0=3.700917898D-03 Lambda=-1.10752431D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06595910 RMS(Int)= 0.00595555 Iteration 2 RMS(Cart)= 0.00798150 RMS(Int)= 0.00118098 Iteration 3 RMS(Cart)= 0.00005817 RMS(Int)= 0.00118071 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00118071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60153 0.00738 0.00000 0.00181 0.00143 2.60296 R2 2.67031 -0.00407 0.00000 0.00884 0.00874 2.67904 R3 2.06576 -0.00037 0.00000 -0.00197 -0.00197 2.06379 R4 2.77659 0.00396 0.00000 0.00964 0.00939 2.78598 R5 2.05993 0.00009 0.00000 -0.00013 -0.00013 2.05980 R6 2.81014 0.00213 0.00000 0.00250 0.00260 2.81274 R7 2.53774 -0.00095 0.00000 -0.00061 -0.00061 2.53714 R8 2.83169 0.00049 0.00000 -0.01184 -0.01152 2.82017 R9 2.53012 -0.00024 0.00000 0.00117 0.00117 2.53129 R10 2.63629 0.00919 0.00000 -0.01263 -0.01235 2.62394 R11 2.06819 0.00079 0.00000 -0.00095 -0.00095 2.06724 R12 3.36185 -0.00838 0.00000 0.22106 0.22106 3.58291 R13 2.04593 0.00027 0.00000 0.00355 0.00355 2.04948 R14 2.03852 0.00010 0.00000 0.00089 0.00089 2.03942 R15 2.03794 0.00014 0.00000 0.00110 0.00110 2.03904 R16 2.04362 -0.00010 0.00000 -0.00077 -0.00077 2.04285 R17 2.04199 -0.00005 0.00000 0.00024 0.00024 2.04223 R18 2.69318 -0.00169 0.00000 -0.00476 -0.00476 2.68842 R19 2.78393 0.00285 0.00000 -0.01735 -0.01735 2.76658 A1 2.09769 -0.00077 0.00000 -0.00034 -0.00069 2.09700 A2 2.09839 0.00057 0.00000 0.00471 0.00491 2.10331 A3 2.08060 0.00002 0.00000 -0.00450 -0.00432 2.07628 A4 2.12614 -0.00133 0.00000 -0.00780 -0.00860 2.11754 A5 2.09678 0.00079 0.00000 0.00524 0.00551 2.10228 A6 2.03591 0.00015 0.00000 -0.00105 -0.00070 2.03521 A7 2.00522 0.00281 0.00000 0.01290 0.01257 2.01779 A8 2.12819 -0.00167 0.00000 -0.01046 -0.01043 2.11776 A9 2.14891 -0.00115 0.00000 -0.00148 -0.00145 2.14747 A10 2.00215 -0.00279 0.00000 0.00576 0.00584 2.00799 A11 2.17162 0.00058 0.00000 -0.00564 -0.00594 2.16567 A12 2.10841 0.00220 0.00000 0.00132 0.00102 2.10944 A13 2.05459 0.00251 0.00000 0.02905 0.02515 2.07974 A14 1.99393 0.00306 0.00000 0.04374 0.03711 2.03105 A15 1.65250 -0.00729 0.00000 -0.03494 -0.03421 1.61829 A16 2.06437 -0.00029 0.00000 0.03411 0.02731 2.09168 A17 1.76136 -0.00418 0.00000 -0.01817 -0.01735 1.74401 A18 1.84588 0.00281 0.00000 -0.12355 -0.12220 1.72369 A19 2.04282 0.00084 0.00000 0.01834 0.01835 2.06117 A20 2.10578 -0.00202 0.00000 -0.01371 -0.01421 2.09157 A21 2.11324 0.00108 0.00000 0.00459 0.00406 2.11729 A22 2.15231 0.00007 0.00000 0.00055 0.00054 2.15286 A23 2.15945 -0.00016 0.00000 -0.00021 -0.00021 2.15924 A24 1.97123 0.00009 0.00000 -0.00027 -0.00028 1.97095 A25 2.15320 0.00010 0.00000 0.00266 0.00265 2.15585 A26 2.15733 -0.00010 0.00000 -0.00285 -0.00285 2.15448 A27 1.97242 0.00000 0.00000 0.00033 0.00032 1.97275 A28 2.16799 -0.03496 0.00000 -0.10259 -0.10259 2.06540 A29 2.24626 0.00485 0.00000 0.03474 0.03474 2.28099 D1 0.36165 0.00198 0.00000 0.00938 0.00924 0.37090 D2 -3.02318 0.00008 0.00000 -0.00846 -0.00876 -3.03193 D3 -2.90315 0.00022 0.00000 0.00783 0.00797 -2.89518 D4 -0.00479 -0.00167 0.00000 -0.01002 -0.01003 -0.01482 D5 0.12319 -0.00403 0.00000 -0.06296 -0.06251 0.06068 D6 3.04660 -0.00438 0.00000 -0.01581 -0.01556 3.03104 D7 -2.89645 -0.00234 0.00000 -0.06207 -0.06189 -2.95834 D8 0.02696 -0.00269 0.00000 -0.01492 -0.01495 0.01201 D9 -0.30354 -0.00134 0.00000 -0.00354 -0.00379 -0.30732 D10 2.88131 -0.00105 0.00000 -0.02784 -0.02802 2.85329 D11 3.07326 0.00040 0.00000 0.01283 0.01268 3.08594 D12 -0.02507 0.00069 0.00000 -0.01146 -0.01156 -0.03663 D13 -0.19145 0.00164 0.00000 0.04539 0.04520 -0.14625 D14 2.99814 0.00167 0.00000 0.01083 0.01086 3.00899 D15 2.90631 0.00134 0.00000 0.06976 0.06965 2.97596 D16 -0.18729 0.00136 0.00000 0.03520 0.03531 -0.15198 D17 -0.03648 -0.00009 0.00000 0.01656 0.01644 -0.02004 D18 3.12789 -0.00014 0.00000 0.01312 0.01299 3.14089 D19 -3.13121 0.00013 0.00000 -0.01008 -0.00996 -3.14117 D20 0.03316 0.00007 0.00000 -0.01353 -0.01340 0.01976 D21 0.66315 -0.00277 0.00000 -0.09428 -0.09493 0.56822 D22 -3.08153 0.00539 0.00000 0.08569 0.08715 -2.99437 D23 -1.16830 0.00561 0.00000 -0.06012 -0.06031 -1.22860 D24 -2.52454 -0.00284 0.00000 -0.06131 -0.06202 -2.58655 D25 0.01397 0.00533 0.00000 0.11866 0.12007 0.13405 D26 1.92720 0.00554 0.00000 -0.02715 -0.02739 1.89981 D27 -0.06173 -0.00008 0.00000 0.02018 0.02003 -0.04170 D28 3.10430 -0.00026 0.00000 0.01255 0.01240 3.11670 D29 3.13063 0.00007 0.00000 -0.01647 -0.01632 3.11431 D30 0.01347 -0.00010 0.00000 -0.02410 -0.02395 -0.01048 D31 -0.63562 0.00267 0.00000 0.09934 0.10034 -0.53528 D32 2.72515 0.00343 0.00000 0.05439 0.05505 2.78020 D33 3.13364 -0.00705 0.00000 -0.09124 -0.09153 3.04211 D34 0.21122 -0.00629 0.00000 -0.13619 -0.13682 0.07440 D35 1.13170 -0.00751 0.00000 0.05681 0.05725 1.18894 D36 -1.79072 -0.00674 0.00000 0.01186 0.01196 -1.77876 D37 1.23235 -0.00515 0.00000 -0.06975 -0.07124 1.16112 D38 -0.85180 -0.00495 0.00000 -0.08688 -0.08557 -0.93737 D39 -3.01192 -0.00385 0.00000 -0.06463 -0.06446 -3.07638 D40 1.92686 -0.00734 0.00000 -0.13633 -0.13633 1.79052 Item Value Threshold Converged? Maximum Force 0.034964 0.000450 NO RMS Force 0.004962 0.000300 NO Maximum Displacement 0.361577 0.001800 NO RMS Displacement 0.067764 0.001200 NO Predicted change in Energy=-4.358113D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.343028 0.416688 1.854507 2 6 0 0.026821 -0.793508 1.310499 3 6 0 1.120833 -0.889437 0.326920 4 6 0 1.507549 0.388002 -0.331906 5 6 0 0.606190 1.543201 -0.048642 6 6 0 -0.019926 1.625482 1.187978 7 1 0 1.425294 -2.994683 0.515616 8 1 0 -0.984870 0.454788 2.737282 9 1 0 -0.305845 -1.727507 1.763350 10 6 0 1.701954 -2.065579 0.041353 11 6 0 2.568376 0.525735 -1.138092 12 1 0 0.784203 2.452436 -0.630279 13 1 0 -0.401056 2.568191 1.565154 14 1 0 3.262590 -0.274517 -1.353247 15 8 0 -2.686341 -0.628831 0.045708 16 8 0 -0.805338 0.811408 -1.081533 17 16 0 -1.442811 -0.420515 -0.613208 18 1 0 2.503997 -2.179940 -0.671329 19 1 0 2.826995 1.453170 -1.628905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377428 0.000000 3 C 2.486438 1.474277 0.000000 4 C 2.864587 2.507192 1.488438 0.000000 5 C 2.406661 2.764623 2.514683 1.492371 0.000000 6 C 1.417687 2.422542 2.892675 2.484871 1.388531 7 H 4.069035 2.726304 2.135501 3.488211 4.645612 8 H 1.092110 2.148830 3.471422 3.954305 3.387843 9 H 2.146454 1.089997 2.191142 3.486240 3.848721 10 C 3.692036 2.456617 1.342594 2.489412 3.772544 11 C 4.176579 3.767692 2.498869 1.339500 2.464207 12 H 3.404274 3.856994 3.492515 2.207746 1.093938 13 H 2.171649 3.398375 3.975495 3.463356 2.160899 14 H 4.875236 4.223162 2.790736 2.135940 3.473119 15 O 3.139424 2.998009 3.826431 4.331888 3.945553 16 O 2.998310 2.998342 2.930315 2.467926 1.895995 17 S 2.828436 2.449406 2.770560 3.072043 2.893668 18 H 4.607372 3.462114 2.138935 2.775327 4.225067 19 H 4.822603 4.639896 3.496290 2.134884 2.727144 6 7 8 9 10 6 C 0.000000 7 H 4.887397 0.000000 8 H 2.168406 4.758523 0.000000 9 H 3.413991 2.481817 2.484357 0.000000 10 C 4.231258 1.079213 4.565009 2.666612 0.000000 11 C 3.649569 4.053976 5.258242 4.664398 2.976018 12 H 2.153262 5.603140 4.296590 4.938582 4.658950 13 H 1.084538 5.948332 2.486201 4.301322 5.311915 14 H 4.565384 3.777248 5.941820 4.955611 2.754704 15 O 3.673755 4.766929 3.363600 3.134349 4.617509 16 O 2.535797 4.691794 3.839629 3.845639 3.977994 17 S 3.074894 4.015795 3.493085 2.940909 3.608910 18 H 4.930360 1.798956 5.543700 3.745339 1.079012 19 H 4.008676 5.132946 5.881383 5.607030 4.054266 11 12 13 14 15 11 C 0.000000 12 H 2.674570 0.000000 13 H 4.505185 2.497632 0.000000 14 H 1.081031 3.755178 5.479084 0.000000 15 O 5.508762 4.689973 4.213335 6.121470 0.000000 16 O 3.386259 2.328786 3.202293 4.219135 2.623573 17 S 4.154577 3.635069 3.842249 4.765477 1.422650 18 H 2.746396 4.941486 5.998828 2.161276 5.464402 19 H 1.080703 2.483704 4.676067 1.802952 6.126658 16 17 18 19 16 O 0.000000 17 S 1.464012 0.000000 18 H 4.479746 4.321602 0.000000 19 H 3.728984 4.772167 3.771044 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 0.576081 -0.358008 1.773838 2 6 0 0.160398 0.835771 1.226656 3 6 0 -1.047903 0.913926 0.385589 4 6 0 -1.536418 -0.381570 -0.160755 5 6 0 -0.625795 -1.543405 0.058511 6 6 0 0.150823 -1.586686 1.208733 7 1 0 -1.290753 3.031575 0.515783 8 1 0 1.324100 -0.372634 2.569425 9 1 0 0.563420 1.780627 1.591230 10 6 0 -1.640867 2.089445 0.122704 11 6 0 -2.693181 -0.529962 -0.819648 12 1 0 -0.891379 -2.472477 -0.454314 13 1 0 0.560974 -2.520671 1.577068 14 1 0 -3.395641 0.275633 -0.981494 15 8 0 2.687856 0.556763 -0.361478 16 8 0 0.655161 -0.888067 -1.176187 17 16 0 1.367418 0.348236 -0.848194 18 1 0 -2.524896 2.191084 -0.487567 19 1 0 -3.027477 -1.471535 -1.231478 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5087673 0.9536118 0.8793510 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 347.7589846570 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to ts\to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 0.001408 -0.014868 0.005235 Ang= 1.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.828682479784E-02 A.U. after 17 cycles NFock= 16 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 -0.000190917 -0.000002277 -0.000424430 2 6 -0.000137583 0.000082932 -0.003557321 3 6 0.000012886 -0.000769522 -0.000403353 4 6 -0.003827960 -0.001230348 -0.002164226 5 6 0.012798517 0.006423691 0.009391560 6 6 -0.002786727 -0.001308292 -0.003094537 7 1 0.000008912 0.000036883 0.000007360 8 1 0.000539341 0.000108853 0.000423229 9 1 -0.000088770 0.000120708 -0.000053289 10 6 0.000674733 0.000358550 0.000584968 11 6 0.000684308 0.000470209 0.001268272 12 1 -0.003691942 -0.001789929 -0.002974170 13 1 0.000285591 0.000128961 -0.000093021 14 1 -0.000049916 -0.000079104 -0.000038975 15 8 -0.002953039 -0.000023467 -0.001302036 16 8 -0.002418865 -0.001212482 -0.001264362 17 16 0.001324478 -0.001338589 0.003845616 18 1 -0.000109417 0.000004731 -0.000043036 19 1 -0.000073628 0.000018490 -0.000108248 ------------------------------------------------------------------- Cartesian Forces: Max 0.012798517 RMS 0.002695205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005078620 RMS 0.001399608 Search for a saddle point. Step number 6 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 2 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05722 -0.00180 0.00347 0.00582 0.01001 Eigenvalues --- 0.01658 0.01863 0.01928 0.01964 0.02079 Eigenvalues --- 0.02274 0.02673 0.02757 0.03969 0.04408 Eigenvalues --- 0.04476 0.05682 0.07107 0.07497 0.08540 Eigenvalues --- 0.08615 0.09925 0.10219 0.10648 0.10771 Eigenvalues --- 0.10861 0.11069 0.13103 0.14772 0.14900 Eigenvalues --- 0.16152 0.17612 0.21652 0.26105 0.26454 Eigenvalues --- 0.26885 0.26965 0.27265 0.27973 0.28003 Eigenvalues --- 0.28126 0.36945 0.37971 0.38850 0.43471 Eigenvalues --- 0.49934 0.54916 0.61022 0.68915 0.75393 Eigenvalues --- 0.76911 Eigenvectors required to have negative eigenvalues: R12 D31 D9 A28 D21 1 0.78727 0.18906 0.17074 0.15995 -0.15409 A18 D35 D1 D10 D32 1 -0.15408 0.15209 -0.14995 0.13959 0.13364 RFO step: Lambda0=1.980146597D-04 Lambda=-7.40246444D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14650901 RMS(Int)= 0.02961325 Iteration 2 RMS(Cart)= 0.04893914 RMS(Int)= 0.00368547 Iteration 3 RMS(Cart)= 0.00172736 RMS(Int)= 0.00358593 Iteration 4 RMS(Cart)= 0.00000202 RMS(Int)= 0.00358593 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00358593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60296 0.00090 0.00000 0.02660 0.02508 2.62804 R2 2.67904 -0.00008 0.00000 -0.02016 -0.01792 2.66112 R3 2.06379 0.00003 0.00000 0.00053 0.00053 2.06432 R4 2.78598 -0.00165 0.00000 0.00233 -0.00171 2.78427 R5 2.05980 -0.00010 0.00000 0.00304 0.00304 2.06284 R6 2.81274 -0.00162 0.00000 -0.00776 -0.01004 2.80270 R7 2.53714 -0.00022 0.00000 -0.00185 -0.00185 2.53529 R8 2.82017 -0.00069 0.00000 -0.00931 -0.00720 2.81297 R9 2.53129 -0.00019 0.00000 0.00302 0.00302 2.53431 R10 2.62394 -0.00279 0.00000 0.00463 0.00834 2.63228 R11 2.06724 -0.00051 0.00000 -0.00149 -0.00149 2.06575 R12 3.58291 0.00331 0.00000 0.03842 0.03842 3.62133 R13 2.04948 -0.00002 0.00000 0.00068 0.00068 2.05016 R14 2.03942 -0.00003 0.00000 -0.00011 -0.00011 2.03930 R15 2.03904 -0.00005 0.00000 0.00092 0.00092 2.03996 R16 2.04285 0.00003 0.00000 0.00015 0.00015 2.04300 R17 2.04223 0.00005 0.00000 0.00040 0.00040 2.04263 R18 2.68842 0.00198 0.00000 0.02263 0.02263 2.71105 R19 2.76658 0.00267 0.00000 0.02770 0.02770 2.79429 A1 2.09700 0.00030 0.00000 -0.01600 -0.02042 2.07658 A2 2.10331 -0.00009 0.00000 -0.00060 0.00116 2.10446 A3 2.07628 -0.00020 0.00000 0.01155 0.01322 2.08950 A4 2.11754 0.00068 0.00000 -0.02507 -0.04140 2.07614 A5 2.10228 -0.00046 0.00000 -0.01542 -0.01551 2.08677 A6 2.03521 -0.00026 0.00000 -0.00169 -0.00241 2.03280 A7 2.01779 -0.00139 0.00000 -0.01600 -0.02698 1.99081 A8 2.11776 0.00089 0.00000 -0.00065 0.00424 2.12200 A9 2.14747 0.00050 0.00000 0.01753 0.02243 2.16989 A10 2.00799 0.00106 0.00000 0.00483 -0.00013 2.00786 A11 2.16567 -0.00044 0.00000 0.00460 0.00652 2.17219 A12 2.10944 -0.00061 0.00000 -0.00886 -0.00681 2.10263 A13 2.07974 0.00153 0.00000 0.03734 0.02735 2.10709 A14 2.03105 -0.00133 0.00000 0.02592 0.01188 2.04293 A15 1.61829 -0.00001 0.00000 -0.05776 -0.05598 1.56231 A16 2.09168 0.00126 0.00000 0.04855 0.03353 2.12521 A17 1.74401 -0.00388 0.00000 -0.08532 -0.08404 1.65997 A18 1.72369 0.00047 0.00000 -0.12058 -0.11864 1.60505 A19 2.06117 -0.00147 0.00000 -0.01718 -0.01611 2.04506 A20 2.09157 0.00086 0.00000 0.01760 0.01677 2.10834 A21 2.11729 0.00059 0.00000 0.00492 0.00408 2.12138 A22 2.15286 -0.00001 0.00000 0.00169 0.00169 2.15454 A23 2.15924 -0.00001 0.00000 -0.00034 -0.00035 2.15889 A24 1.97095 0.00002 0.00000 -0.00124 -0.00124 1.96971 A25 2.15585 -0.00006 0.00000 0.00183 0.00176 2.15761 A26 2.15448 0.00001 0.00000 -0.00088 -0.00096 2.15352 A27 1.97275 0.00005 0.00000 -0.00064 -0.00071 1.97203 A28 2.06540 0.00170 0.00000 0.02907 0.02907 2.09446 A29 2.28099 -0.00143 0.00000 -0.06221 -0.06221 2.21878 D1 0.37090 0.00024 0.00000 0.23079 0.22983 0.60073 D2 -3.03193 0.00002 0.00000 0.03844 0.03887 -2.99306 D3 -2.89518 0.00024 0.00000 0.18421 0.18368 -2.71149 D4 -0.01482 0.00002 0.00000 -0.00814 -0.00728 -0.02210 D5 0.06068 -0.00048 0.00000 -0.08715 -0.08646 -0.02578 D6 3.03104 -0.00049 0.00000 -0.05222 -0.05211 2.97893 D7 -2.95834 -0.00049 0.00000 -0.04047 -0.03988 -2.99823 D8 0.01201 -0.00051 0.00000 -0.00553 -0.00554 0.00648 D9 -0.30732 -0.00056 0.00000 -0.31914 -0.31791 -0.62523 D10 2.85329 -0.00016 0.00000 -0.36940 -0.36890 2.48439 D11 3.08594 -0.00031 0.00000 -0.13203 -0.13109 2.95486 D12 -0.03663 0.00009 0.00000 -0.18230 -0.18208 -0.21871 D13 -0.14625 0.00152 0.00000 0.26302 0.26108 0.11483 D14 3.00899 0.00140 0.00000 0.21566 0.21338 -3.06081 D15 2.97596 0.00112 0.00000 0.31401 0.31345 -2.99378 D16 -0.15198 0.00100 0.00000 0.26665 0.26575 0.11377 D17 -0.02004 -0.00024 0.00000 0.03630 0.03737 0.01733 D18 3.14089 -0.00031 0.00000 0.02831 0.02937 -3.11293 D19 -3.14117 0.00021 0.00000 -0.01738 -0.01845 3.12357 D20 0.01976 0.00014 0.00000 -0.02538 -0.02644 -0.00669 D21 0.56822 -0.00118 0.00000 -0.12904 -0.13072 0.43749 D22 -2.99437 0.00273 0.00000 0.15859 0.15743 -2.83695 D23 -1.22860 0.00306 0.00000 -0.00309 -0.00342 -1.23202 D24 -2.58655 -0.00106 0.00000 -0.08323 -0.08498 -2.67153 D25 0.13405 0.00285 0.00000 0.20439 0.20317 0.33722 D26 1.89981 0.00318 0.00000 0.04272 0.04233 1.94214 D27 -0.04170 0.00014 0.00000 0.04724 0.04729 0.00560 D28 3.11670 -0.00003 0.00000 0.02261 0.02266 3.13936 D29 3.11431 0.00000 0.00000 -0.00285 -0.00290 3.11140 D30 -0.01048 -0.00017 0.00000 -0.02748 -0.02754 -0.03802 D31 -0.53528 0.00137 0.00000 0.03530 0.03651 -0.49877 D32 2.78020 0.00136 0.00000 -0.00144 0.00060 2.78081 D33 3.04211 -0.00205 0.00000 -0.25683 -0.26008 2.78203 D34 0.07440 -0.00206 0.00000 -0.29356 -0.29599 -0.22159 D35 1.18894 -0.00054 0.00000 -0.07321 -0.07366 1.11528 D36 -1.77876 -0.00055 0.00000 -0.10995 -0.10957 -1.88833 D37 1.16112 0.00304 0.00000 0.15459 0.15468 1.31580 D38 -0.93737 0.00207 0.00000 0.14293 0.14456 -0.79281 D39 -3.07638 0.00174 0.00000 0.15363 0.15191 -2.92447 D40 1.79052 0.00508 0.00000 0.20971 0.20971 2.00023 Item Value Threshold Converged? Maximum Force 0.005079 0.000450 NO RMS Force 0.001400 0.000300 NO Maximum Displacement 0.597539 0.001800 NO RMS Displacement 0.183585 0.001200 NO Predicted change in Energy=-7.607705D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353744 0.347313 1.789552 2 6 0 -0.083526 -0.824007 1.090243 3 6 0 1.143581 -0.903206 0.278604 4 6 0 1.513613 0.370963 -0.384137 5 6 0 0.682214 1.544891 -0.001415 6 6 0 0.023989 1.581164 1.225663 7 1 0 1.587152 -2.949156 0.700237 8 1 0 -0.987656 0.329798 2.679029 9 1 0 -0.492808 -1.770958 1.447146 10 6 0 1.861414 -2.033815 0.198738 11 6 0 2.536870 0.512138 -1.239451 12 1 0 0.717860 2.415664 -0.661304 13 1 0 -0.302072 2.516865 1.667422 14 1 0 3.189485 -0.298905 -1.531175 15 8 0 -2.917979 -0.349726 0.029292 16 8 0 -0.793896 0.792923 -0.964717 17 16 0 -1.547159 -0.344209 -0.393752 18 1 0 2.778183 -2.122627 -0.364257 19 1 0 2.790064 1.449474 -1.714494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390698 0.000000 3 C 2.467539 1.473372 0.000000 4 C 2.865748 2.480444 1.483124 0.000000 5 C 2.390600 2.718410 2.506880 1.488559 0.000000 6 C 1.408205 2.411378 2.884874 2.504999 1.392945 7 H 3.977486 2.731214 2.135519 3.493490 4.637638 8 H 1.092392 2.161702 3.438679 3.954874 3.383740 9 H 2.150268 1.091608 2.190035 3.459357 3.804453 10 C 3.620412 2.457887 1.341618 2.498733 3.773289 11 C 4.190189 3.752231 2.499788 1.341099 2.457451 12 H 3.381289 3.769033 3.475567 2.211526 1.093147 13 H 2.173601 3.397399 3.964293 3.480015 2.167619 14 H 4.898908 4.226129 2.797535 2.138449 3.467875 15 O 3.187426 3.063443 4.106674 4.508805 4.068403 16 O 2.824589 2.709603 2.859461 2.416552 1.916326 17 S 2.582491 2.138847 2.829244 3.143229 2.948343 18 H 4.533042 3.462855 2.138266 2.795984 4.239744 19 H 4.834939 4.614411 3.495490 2.135969 2.717863 6 7 8 9 10 6 C 0.000000 7 H 4.821136 0.000000 8 H 2.168321 4.614845 0.000000 9 H 3.398949 2.504447 2.485073 0.000000 10 C 4.183153 1.079153 4.455974 2.677680 0.000000 11 C 3.678882 4.079818 5.273521 4.648578 3.001084 12 H 2.176808 5.602746 4.291556 4.841393 4.673891 13 H 1.084898 5.863617 2.505322 4.297713 5.248466 14 H 4.599476 3.817133 5.964025 4.959497 2.786806 15 O 3.716829 5.244369 3.347986 3.148280 5.070253 16 O 2.467392 4.737575 3.678167 3.532878 4.049043 17 S 2.966154 4.219771 3.195202 2.556595 3.850218 18 H 4.881751 1.798570 5.427478 3.755560 1.079499 19 H 4.038940 5.160027 5.901516 5.580717 4.081195 11 12 13 14 15 11 C 0.000000 12 H 2.695639 0.000000 13 H 4.530832 2.544301 0.000000 14 H 1.081110 3.772863 5.509134 0.000000 15 O 5.666383 4.619917 4.212338 6.303868 0.000000 16 O 3.353852 2.238471 3.184654 4.168968 2.608722 17 S 4.257679 3.580334 3.739576 4.871507 1.434623 18 H 2.786787 4.992921 5.927949 2.203821 5.978655 19 H 1.080913 2.517293 4.705102 1.802769 6.233752 16 17 18 19 16 O 0.000000 17 S 1.478673 0.000000 18 H 4.649811 4.676775 0.000000 19 H 3.719946 4.875773 3.818795 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 0.578745 -0.026878 1.687353 2 6 0 0.170285 1.001619 0.845097 3 6 0 -1.156028 0.918326 0.208874 4 6 0 -1.558448 -0.457221 -0.172680 5 6 0 -0.636239 -1.532936 0.283583 6 6 0 0.180189 -1.345831 1.396566 7 1 0 -1.622920 2.998205 0.337559 8 1 0 1.324019 0.154651 2.465128 9 1 0 0.584301 2.002920 0.977745 10 6 0 -1.923743 2.005514 0.039833 11 6 0 -2.679684 -0.761501 -0.842598 12 1 0 -0.723643 -2.504810 -0.209158 13 1 0 0.600076 -2.185628 1.940112 14 1 0 -3.397908 -0.024388 -1.173684 15 8 0 2.855554 0.401625 -0.501758 16 8 0 0.666716 -0.932236 -0.986762 17 16 0 1.442047 0.299273 -0.724616 18 1 0 -2.910074 1.979950 -0.398133 19 1 0 -2.955228 -1.770930 -1.113710 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6479943 0.9183822 0.8358169 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 348.3528852475 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to ts\to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997639 0.066232 0.005787 -0.017239 Ang= 7.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.132785657630E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 1.0004 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 -0.000444857 0.018272469 0.010172552 2 6 -0.008831020 -0.012890951 0.006419656 3 6 0.003109850 -0.002677065 -0.004764868 4 6 0.008027997 0.004208730 0.001796554 5 6 -0.013074585 -0.004104157 -0.016066454 6 6 0.002796576 -0.003334628 0.010379929 7 1 -0.000088300 -0.000062843 0.000111840 8 1 0.000993028 0.000250829 0.000400221 9 1 0.003131180 -0.003939824 0.004833587 10 6 -0.001171675 0.001718114 -0.000939061 11 6 -0.001194794 -0.001098973 0.000217595 12 1 0.004631659 0.002419730 0.003747340 13 1 0.000146459 -0.000148763 -0.000220621 14 1 -0.000453818 -0.000047815 -0.000132700 15 8 0.006104902 0.000080134 0.007323316 16 8 0.003964118 0.008075053 -0.000557883 17 16 -0.007816661 -0.007044684 -0.022965854 18 1 0.000037481 0.000316113 -0.000014394 19 1 0.000132460 0.000008529 0.000259245 ------------------------------------------------------------------- Cartesian Forces: Max 0.022965854 RMS 0.006394127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025048759 RMS 0.007233854 Search for a saddle point. Step number 7 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05693 -0.00252 0.00362 0.00568 0.01001 Eigenvalues --- 0.01670 0.01850 0.01931 0.01968 0.02114 Eigenvalues --- 0.02302 0.02726 0.02760 0.04014 0.04408 Eigenvalues --- 0.04476 0.05783 0.07459 0.07521 0.08539 Eigenvalues --- 0.08616 0.10038 0.10344 0.10761 0.10836 Eigenvalues --- 0.10863 0.11623 0.13460 0.14303 0.14850 Eigenvalues --- 0.16797 0.17798 0.22112 0.26083 0.26449 Eigenvalues --- 0.26885 0.26962 0.27221 0.27969 0.27974 Eigenvalues --- 0.28127 0.36806 0.38055 0.38719 0.43500 Eigenvalues --- 0.49975 0.54920 0.60702 0.69271 0.75360 Eigenvalues --- 0.76915 Eigenvectors required to have negative eigenvalues: R12 D31 D21 A18 A28 1 0.79026 0.19454 -0.17196 -0.16920 0.16323 D25 D35 D34 D32 D9 1 0.15424 0.14330 -0.13974 0.13465 0.12886 RFO step: Lambda0=1.320907257D-03 Lambda=-2.12500978D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.723 Iteration 1 RMS(Cart)= 0.18073325 RMS(Int)= 0.01304913 Iteration 2 RMS(Cart)= 0.02273186 RMS(Int)= 0.00167403 Iteration 3 RMS(Cart)= 0.00027159 RMS(Int)= 0.00166790 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00166790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62804 0.01208 0.00000 0.02146 0.02124 2.64928 R2 2.66112 -0.00330 0.00000 -0.02130 -0.02169 2.63944 R3 2.06432 -0.00025 0.00000 -0.00416 -0.00416 2.06016 R4 2.78427 0.01275 0.00000 0.00998 0.00990 2.79417 R5 2.06284 0.00382 0.00000 0.00199 0.00199 2.06483 R6 2.80270 0.01010 0.00000 0.01713 0.01754 2.82024 R7 2.53529 -0.00227 0.00000 -0.00106 -0.00106 2.53423 R8 2.81297 0.00060 0.00000 0.00590 0.00627 2.81924 R9 2.53431 -0.00150 0.00000 -0.00333 -0.00333 2.53098 R10 2.63228 0.01315 0.00000 0.02166 0.02152 2.65381 R11 2.06575 -0.00018 0.00000 -0.00485 -0.00485 2.06090 R12 3.62133 0.00597 0.00000 -0.14437 -0.14437 3.47696 R13 2.05016 -0.00026 0.00000 0.00261 0.00261 2.05277 R14 2.03930 0.00013 0.00000 0.00008 0.00008 2.03938 R15 2.03996 0.00001 0.00000 -0.00066 -0.00066 2.03930 R16 2.04300 -0.00020 0.00000 -0.00057 -0.00057 2.04244 R17 2.04263 -0.00008 0.00000 -0.00036 -0.00036 2.04227 R18 2.71105 -0.00367 0.00000 -0.01126 -0.01126 2.69979 R19 2.79429 0.00019 0.00000 0.00924 0.00924 2.80352 A1 2.07658 -0.00301 0.00000 -0.02073 -0.02208 2.05450 A2 2.10446 0.00156 0.00000 0.00542 0.00584 2.11030 A3 2.08950 0.00161 0.00000 0.01651 0.01749 2.10699 A4 2.07614 -0.00765 0.00000 -0.06771 -0.07068 2.00546 A5 2.08677 0.00435 0.00000 0.01503 0.01135 2.09812 A6 2.03280 0.00238 0.00000 -0.00024 -0.00210 2.03070 A7 1.99081 0.00818 0.00000 0.02226 0.01732 2.00813 A8 2.12200 -0.00322 0.00000 -0.01117 -0.01197 2.11003 A9 2.16989 -0.00510 0.00000 -0.01466 -0.01546 2.15443 A10 2.00786 -0.00249 0.00000 -0.02187 -0.02349 1.98438 A11 2.17219 -0.00031 0.00000 0.00804 0.00884 2.18103 A12 2.10263 0.00274 0.00000 0.01332 0.01401 2.11664 A13 2.10709 -0.00696 0.00000 -0.02760 -0.02719 2.07991 A14 2.04293 0.00838 0.00000 0.04585 0.04219 2.08512 A15 1.56231 -0.00682 0.00000 -0.10967 -0.10642 1.45589 A16 2.12521 -0.00253 0.00000 -0.01185 -0.00987 2.11534 A17 1.65997 0.02505 0.00000 0.14733 0.14676 1.80672 A18 1.60505 -0.01065 0.00000 -0.09049 -0.08734 1.51771 A19 2.04506 0.01171 0.00000 0.03844 0.03659 2.08165 A20 2.10834 -0.00544 0.00000 -0.00473 -0.00434 2.10400 A21 2.12138 -0.00577 0.00000 -0.02775 -0.02729 2.09409 A22 2.15454 0.00009 0.00000 -0.00100 -0.00102 2.15352 A23 2.15889 -0.00036 0.00000 0.00157 0.00155 2.16043 A24 1.96971 0.00026 0.00000 -0.00046 -0.00048 1.96923 A25 2.15761 -0.00024 0.00000 0.00110 0.00107 2.15868 A26 2.15352 0.00009 0.00000 -0.00231 -0.00235 2.15117 A27 1.97203 0.00014 0.00000 0.00111 0.00107 1.97310 A28 2.09446 0.02288 0.00000 0.08168 0.08168 2.17614 A29 2.21878 0.00637 0.00000 0.04182 0.04182 2.26061 D1 0.60073 -0.00172 0.00000 0.11818 0.11533 0.71607 D2 -2.99306 -0.00337 0.00000 -0.01089 -0.01212 -3.00518 D3 -2.71149 -0.00054 0.00000 0.12774 0.12546 -2.58604 D4 -0.02210 -0.00220 0.00000 -0.00133 -0.00200 -0.02410 D5 -0.02578 -0.00282 0.00000 -0.04581 -0.04755 -0.07332 D6 2.97893 0.00079 0.00000 0.00029 0.00023 2.97916 D7 -2.99823 -0.00398 0.00000 -0.05423 -0.05650 -3.05472 D8 0.00648 -0.00038 0.00000 -0.00813 -0.00872 -0.00224 D9 -0.62523 0.00459 0.00000 -0.16285 -0.16200 -0.78722 D10 2.48439 -0.00002 0.00000 -0.28147 -0.28070 2.20369 D11 2.95486 0.00558 0.00000 -0.04231 -0.04399 2.91086 D12 -0.21871 0.00097 0.00000 -0.16092 -0.16270 -0.38141 D13 0.11483 -0.00674 0.00000 0.12010 0.12078 0.23561 D14 -3.06081 -0.00854 0.00000 0.10295 0.10393 -2.95688 D15 -2.99378 -0.00204 0.00000 0.24236 0.24278 -2.75100 D16 0.11377 -0.00384 0.00000 0.22521 0.22593 0.33970 D17 0.01733 0.00240 0.00000 0.07928 0.07822 0.09555 D18 -3.11293 0.00250 0.00000 0.06602 0.06496 -3.04796 D19 3.12357 -0.00244 0.00000 -0.05118 -0.05012 3.07345 D20 -0.00669 -0.00234 0.00000 -0.06443 -0.06337 -0.07006 D21 0.43749 0.00387 0.00000 -0.05039 -0.04881 0.38868 D22 -2.83695 -0.00551 0.00000 0.00206 0.00444 -2.83251 D23 -1.23202 -0.02088 0.00000 -0.15514 -0.15660 -1.38862 D24 -2.67153 0.00565 0.00000 -0.03391 -0.03258 -2.70411 D25 0.33722 -0.00373 0.00000 0.01854 0.02066 0.35788 D26 1.94214 -0.01910 0.00000 -0.13866 -0.14037 1.80177 D27 0.00560 0.00132 0.00000 0.04414 0.04417 0.04977 D28 3.13936 0.00123 0.00000 0.02699 0.02702 -3.11680 D29 3.11140 -0.00066 0.00000 0.02546 0.02543 3.13684 D30 -0.03802 -0.00076 0.00000 0.00831 0.00828 -0.02974 D31 -0.49877 -0.00149 0.00000 -0.00005 0.00062 -0.49815 D32 2.78081 -0.00517 0.00000 -0.04850 -0.04877 2.73204 D33 2.78203 0.00752 0.00000 -0.05935 -0.05756 2.72447 D34 -0.22159 0.00384 0.00000 -0.10780 -0.10694 -0.32853 D35 1.11528 0.00473 0.00000 -0.04321 -0.04349 1.07179 D36 -1.88833 0.00105 0.00000 -0.09166 -0.09287 -1.98121 D37 1.31580 -0.01640 0.00000 -0.10590 -0.11289 1.20291 D38 -0.79281 -0.00981 0.00000 -0.07371 -0.07217 -0.86498 D39 -2.92447 -0.00833 0.00000 -0.06449 -0.05905 -2.98352 D40 2.00023 -0.01833 0.00000 -0.11901 -0.11901 1.88122 Item Value Threshold Converged? Maximum Force 0.025049 0.000450 NO RMS Force 0.007234 0.000300 NO Maximum Displacement 0.692000 0.001800 NO RMS Displacement 0.190197 0.001200 NO Predicted change in Energy=-1.249184D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.295779 0.326095 1.888281 2 6 0 -0.182181 -0.818344 1.086541 3 6 0 1.054886 -0.893343 0.280106 4 6 0 1.429624 0.369477 -0.421413 5 6 0 0.680148 1.566927 0.058271 6 6 0 0.104462 1.546329 1.339019 7 1 0 1.607665 -2.859436 0.900489 8 1 0 -0.817905 0.290340 2.844637 9 1 0 -0.599275 -1.770048 1.424470 10 6 0 1.853217 -1.969097 0.342221 11 6 0 2.384139 0.474641 -1.355040 12 1 0 0.653260 2.465724 -0.558823 13 1 0 -0.101026 2.478846 1.856886 14 1 0 2.953567 -0.365170 -1.727359 15 8 0 -2.768083 -0.508556 -0.336899 16 8 0 -0.652419 0.903182 -1.022955 17 16 0 -1.412852 -0.342707 -0.757524 18 1 0 2.805981 -2.039079 -0.159680 19 1 0 2.648157 1.408803 -1.830006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401939 0.000000 3 C 2.428487 1.478613 0.000000 4 C 2.883329 2.506543 1.492405 0.000000 5 C 2.416824 2.736873 2.498514 1.491877 0.000000 6 C 1.396730 2.395326 2.824287 2.498030 1.404334 7 H 3.840109 2.721070 2.134470 3.493566 4.600251 8 H 1.090189 2.173530 3.388993 3.965443 3.411404 9 H 2.168189 1.092659 2.194180 3.478690 3.826072 10 C 3.503768 2.453790 1.341058 2.496297 3.736334 11 C 4.209888 3.770826 2.512369 1.339335 2.468628 12 H 3.386297 3.767000 3.485461 2.239614 1.090579 13 H 2.161770 3.386957 3.897951 3.461643 2.162601 14 H 4.910087 4.237489 2.813161 2.137195 3.477054 15 O 3.429338 2.968003 3.891510 4.289386 4.044019 16 O 2.989233 2.763105 2.800065 2.231949 1.839930 17 S 2.948802 2.267456 2.733058 2.949550 2.948368 18 H 4.405577 3.460111 2.138330 2.786397 4.191652 19 H 4.864636 4.634355 3.505847 2.132875 2.731968 6 7 8 9 10 6 C 0.000000 7 H 4.675755 0.000000 8 H 2.166831 4.425403 0.000000 9 H 3.391298 2.516328 2.511946 0.000000 10 C 4.050922 1.079195 4.301400 2.688047 0.000000 11 C 3.688278 4.099560 5.284349 4.654574 3.022322 12 H 2.179052 5.603375 4.298856 4.841906 4.681817 13 H 1.086278 5.686086 2.505818 4.299806 5.088956 14 H 4.601510 3.865023 5.962956 4.952817 2.840161 15 O 3.909319 5.119076 3.816229 3.065537 4.893955 16 O 2.562309 4.792172 3.919341 3.624758 4.048692 17 S 3.204090 4.266903 3.705439 2.731357 3.810747 18 H 4.732806 1.798028 5.252111 3.765325 1.079149 19 H 4.065958 5.172629 5.925946 5.589501 4.093985 11 12 13 14 15 11 C 0.000000 12 H 2.755779 0.000000 13 H 4.528725 2.530765 0.000000 14 H 1.080810 3.830254 5.501434 0.000000 15 O 5.343097 4.538853 4.566230 5.889925 0.000000 16 O 3.084577 2.088481 3.328698 3.886906 2.634333 17 S 3.929660 3.492218 4.064134 4.472885 1.428665 18 H 2.815248 5.008670 5.738368 2.298123 5.783087 19 H 1.080721 2.590869 4.721882 1.802995 5.936438 16 17 18 19 16 O 0.000000 17 S 1.483560 0.000000 18 H 4.621978 4.586245 0.000000 19 H 3.435228 4.550803 3.834422 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 0.376327 0.185166 1.904406 2 6 0 0.224844 1.083869 0.839129 3 6 0 -1.038650 0.946491 0.083479 4 6 0 -1.423191 -0.455104 -0.255542 5 6 0 -0.646199 -1.487184 0.490643 6 6 0 -0.029157 -1.136042 1.702300 7 1 0 -1.590938 3.005273 0.194638 8 1 0 0.929072 0.467187 2.800760 9 1 0 0.643004 2.091142 0.905817 10 6 0 -1.845494 2.000695 -0.106503 11 6 0 -2.406616 -0.798949 -1.097244 12 1 0 -0.630315 -2.514713 0.125549 13 1 0 0.202704 -1.903096 2.435695 14 1 0 -2.996490 -0.084443 -1.653734 15 8 0 2.765823 0.421110 -0.544061 16 8 0 0.643411 -1.122902 -0.770129 17 16 0 1.399324 0.150393 -0.861041 18 1 0 -2.814837 1.937444 -0.576541 19 1 0 -2.676454 -1.824404 -1.306019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4786142 0.9408267 0.9097886 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 348.6290580112 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to ts\to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998251 0.053342 0.024728 0.006102 Ang= 6.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.160432936855E-01 A.U. after 18 cycles NFock= 17 Conv=0.48D-08 -V/T= 1.0005 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 -0.008812129 0.004888381 -0.008226668 2 6 -0.000511940 -0.008765860 -0.005298139 3 6 0.008716617 -0.001572940 0.001610301 4 6 0.016490635 0.000421960 0.007936175 5 6 -0.021363191 -0.011153140 -0.013994579 6 6 0.003809876 0.004212288 0.005904508 7 1 -0.000095269 0.000133453 0.000174134 8 1 -0.000977327 0.000195689 -0.001001151 9 1 -0.000423355 0.001470718 0.000349197 10 6 -0.001419399 0.000350124 -0.004731023 11 6 -0.001350924 -0.001509901 -0.000653982 12 1 0.010985236 0.005303137 0.003917164 13 1 -0.000743854 0.000024994 -0.000390815 14 1 -0.000371046 0.000065333 0.000258083 15 8 -0.000695036 0.000784740 0.001131810 16 8 -0.007425002 0.009602746 -0.002775674 17 16 0.004210516 -0.004469446 0.015898999 18 1 -0.000307889 0.000119982 -0.000462006 19 1 0.000283482 -0.000102258 0.000353666 ------------------------------------------------------------------- Cartesian Forces: Max 0.021363191 RMS 0.006186252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047434889 RMS 0.007934828 Search for a saddle point. Step number 8 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07917 -0.01355 0.00454 0.00765 0.01003 Eigenvalues --- 0.01685 0.01842 0.01929 0.01977 0.02093 Eigenvalues --- 0.02285 0.02741 0.02817 0.04115 0.04406 Eigenvalues --- 0.04477 0.06050 0.07409 0.07685 0.08535 Eigenvalues --- 0.08618 0.09519 0.10290 0.10761 0.10805 Eigenvalues --- 0.10845 0.12655 0.13460 0.13906 0.14809 Eigenvalues --- 0.17421 0.18577 0.26006 0.26332 0.26884 Eigenvalues --- 0.26960 0.27164 0.27852 0.27971 0.28100 Eigenvalues --- 0.29745 0.36757 0.38160 0.39175 0.43834 Eigenvalues --- 0.50135 0.55029 0.60582 0.69398 0.75331 Eigenvalues --- 0.76925 Eigenvectors required to have negative eigenvalues: R12 D10 D9 D16 A28 1 0.69217 0.27147 0.23399 -0.19726 0.18443 D1 D14 D31 D3 D15 1 -0.16269 -0.15997 0.15891 -0.15547 -0.14926 RFO step: Lambda0=5.157933790D-03 Lambda=-2.01271146D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.481 Iteration 1 RMS(Cart)= 0.10502547 RMS(Int)= 0.00675625 Iteration 2 RMS(Cart)= 0.00824068 RMS(Int)= 0.00051566 Iteration 3 RMS(Cart)= 0.00006628 RMS(Int)= 0.00051439 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00051439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64928 0.00721 0.00000 -0.00019 0.00030 2.64958 R2 2.63944 0.00097 0.00000 0.01763 0.01798 2.65742 R3 2.06016 -0.00042 0.00000 -0.00002 -0.00002 2.06014 R4 2.79417 0.00316 0.00000 0.00756 0.00755 2.80172 R5 2.06483 -0.00101 0.00000 0.00095 0.00095 2.06578 R6 2.82024 -0.00473 0.00000 -0.00784 -0.00814 2.81210 R7 2.53423 -0.00180 0.00000 -0.00307 -0.00307 2.53116 R8 2.81924 0.00812 0.00000 -0.00851 -0.00887 2.81037 R9 2.53098 -0.00112 0.00000 0.00278 0.00278 2.53375 R10 2.65381 -0.00245 0.00000 -0.01852 -0.01867 2.63514 R11 2.06090 0.00188 0.00000 -0.00115 -0.00115 2.05974 R12 3.47696 -0.00768 0.00000 0.25984 0.25984 3.73680 R13 2.05277 -0.00002 0.00000 0.00105 0.00105 2.05381 R14 2.03938 0.00000 0.00000 0.00085 0.00085 2.04023 R15 2.03930 -0.00006 0.00000 0.00100 0.00100 2.04029 R16 2.04244 -0.00034 0.00000 -0.00037 -0.00037 2.04207 R17 2.04227 -0.00017 0.00000 -0.00001 -0.00001 2.04226 R18 2.69979 0.00090 0.00000 0.00621 0.00621 2.70599 R19 2.80352 0.00434 0.00000 -0.01217 -0.01217 2.79135 A1 2.05450 0.00550 0.00000 0.01673 0.01593 2.07043 A2 2.11030 -0.00214 0.00000 -0.00222 -0.00228 2.10802 A3 2.10699 -0.00291 0.00000 -0.00824 -0.00831 2.09868 A4 2.00546 0.00131 0.00000 0.00274 0.00245 2.00791 A5 2.09812 -0.00102 0.00000 -0.00028 -0.00002 2.09810 A6 2.03070 0.00043 0.00000 0.00510 0.00509 2.03579 A7 2.00813 -0.00678 0.00000 -0.01474 -0.01558 1.99255 A8 2.11003 0.00692 0.00000 0.00545 0.00576 2.11579 A9 2.15443 0.00051 0.00000 0.00627 0.00654 2.16097 A10 1.98438 0.00450 0.00000 0.02203 0.02039 2.00476 A11 2.18103 -0.00379 0.00000 -0.01264 -0.01186 2.16917 A12 2.11664 -0.00057 0.00000 -0.00904 -0.00821 2.10843 A13 2.07991 0.00272 0.00000 0.01181 0.01146 2.09136 A14 2.08512 -0.00380 0.00000 -0.01679 -0.01676 2.06836 A15 1.45589 0.01781 0.00000 0.06217 0.06342 1.51931 A16 2.11534 0.00081 0.00000 0.00783 0.00745 2.12279 A17 1.80672 -0.02858 0.00000 -0.09998 -0.10057 1.70615 A18 1.51771 0.01338 0.00000 0.00027 0.00078 1.51849 A19 2.08165 -0.00848 0.00000 -0.00451 -0.00563 2.07602 A20 2.10400 0.00437 0.00000 0.00012 0.00061 2.10460 A21 2.09409 0.00380 0.00000 0.00540 0.00594 2.10003 A22 2.15352 -0.00004 0.00000 -0.00056 -0.00058 2.15294 A23 2.16043 -0.00031 0.00000 -0.00079 -0.00081 2.15962 A24 1.96923 0.00034 0.00000 0.00134 0.00132 1.97055 A25 2.15868 -0.00045 0.00000 -0.00040 -0.00040 2.15827 A26 2.15117 0.00028 0.00000 0.00054 0.00054 2.15171 A27 1.97310 0.00017 0.00000 -0.00019 -0.00019 1.97291 A28 2.17614 -0.04743 0.00000 -0.06709 -0.06709 2.10905 A29 2.26061 -0.00236 0.00000 -0.01537 -0.01537 2.24524 D1 0.71607 -0.00198 0.00000 -0.04706 -0.04685 0.66922 D2 -3.00518 -0.00053 0.00000 -0.03205 -0.03173 -3.03691 D3 -2.58604 0.00092 0.00000 -0.00396 -0.00401 -2.59005 D4 -0.02410 0.00237 0.00000 0.01105 0.01110 -0.01300 D5 -0.07332 0.00755 0.00000 0.03412 0.03380 -0.03952 D6 2.97916 0.00371 0.00000 0.04740 0.04684 3.02600 D7 -3.05472 0.00459 0.00000 -0.00947 -0.00936 -3.06408 D8 -0.00224 0.00075 0.00000 0.00381 0.00368 0.00144 D9 -0.78722 -0.00074 0.00000 -0.00848 -0.00791 -0.79514 D10 2.20369 0.00383 0.00000 -0.02930 -0.02895 2.17473 D11 2.91086 -0.00161 0.00000 -0.02108 -0.02074 2.89012 D12 -0.38141 0.00295 0.00000 -0.04189 -0.04178 -0.42319 D13 0.23561 0.00447 0.00000 0.08066 0.08043 0.31604 D14 -2.95688 0.00772 0.00000 0.08833 0.08790 -2.86898 D15 -2.75100 -0.00083 0.00000 0.10222 0.10224 -2.64876 D16 0.33970 0.00242 0.00000 0.10989 0.10971 0.44941 D17 0.09555 -0.00232 0.00000 0.01754 0.01784 0.11339 D18 -3.04796 -0.00259 0.00000 0.00594 0.00624 -3.04172 D19 3.07345 0.00207 0.00000 -0.00693 -0.00724 3.06622 D20 -0.07006 0.00180 0.00000 -0.01853 -0.01883 -0.08889 D21 0.38868 0.00059 0.00000 -0.09468 -0.09499 0.29369 D22 -2.83251 -0.00311 0.00000 -0.05394 -0.05426 -2.88677 D23 -1.38862 0.02360 0.00000 -0.01413 -0.01503 -1.40365 D24 -2.70411 -0.00241 0.00000 -0.10187 -0.10202 -2.80613 D25 0.35788 -0.00611 0.00000 -0.06113 -0.06128 0.29660 D26 1.80177 0.02059 0.00000 -0.02132 -0.02205 1.77971 D27 0.04977 -0.00175 0.00000 0.00907 0.00927 0.05904 D28 -3.11680 -0.00144 0.00000 0.00631 0.00651 -3.11029 D29 3.13684 0.00186 0.00000 0.01812 0.01792 -3.12843 D30 -0.02974 0.00217 0.00000 0.01536 0.01516 -0.01457 D31 -0.49815 -0.00485 0.00000 0.04088 0.04090 -0.45725 D32 2.73204 -0.00108 0.00000 0.02795 0.02817 2.76021 D33 2.72447 -0.00087 0.00000 0.00056 -0.00001 2.72445 D34 -0.32853 0.00291 0.00000 -0.01237 -0.01274 -0.34127 D35 1.07179 0.00069 0.00000 0.06068 0.05997 1.13176 D36 -1.98121 0.00447 0.00000 0.04774 0.04724 -1.93397 D37 1.20291 0.00878 0.00000 -0.00539 -0.00709 1.19582 D38 -0.86498 0.00221 0.00000 -0.03074 -0.02854 -0.89352 D39 -2.98352 0.00044 0.00000 -0.03046 -0.03095 -3.01447 D40 1.88122 -0.00187 0.00000 -0.06624 -0.06624 1.81498 Item Value Threshold Converged? Maximum Force 0.047435 0.000450 NO RMS Force 0.007935 0.000300 NO Maximum Displacement 0.422421 0.001800 NO RMS Displacement 0.105945 0.001200 NO Predicted change in Energy=-6.673392D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357273 0.280533 1.803398 2 6 0 -0.174259 -0.865539 1.016700 3 6 0 1.106543 -0.917472 0.271734 4 6 0 1.461145 0.351773 -0.419437 5 6 0 0.737402 1.554563 0.071695 6 6 0 0.088323 1.517828 1.305330 7 1 0 1.703708 -2.844910 0.963318 8 1 0 -0.930256 0.235678 2.729771 9 1 0 -0.596626 -1.822964 1.332844 10 6 0 1.944510 -1.954159 0.402773 11 6 0 2.391843 0.454675 -1.379107 12 1 0 0.761785 2.460025 -0.534584 13 1 0 -0.131683 2.439695 1.837271 14 1 0 2.936625 -0.388998 -1.778052 15 8 0 -2.844729 -0.354416 -0.113364 16 8 0 -0.784217 0.970318 -1.047933 17 16 0 -1.547961 -0.248421 -0.711395 18 1 0 2.924414 -1.993917 -0.048791 19 1 0 2.656293 1.390294 -1.850947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402095 0.000000 3 C 2.433920 1.482608 0.000000 4 C 2.872753 2.493769 1.488100 0.000000 5 C 2.412521 2.753371 2.507436 1.487184 0.000000 6 C 1.406245 2.415098 2.834745 2.493821 1.394457 7 H 3.836897 2.729015 2.133053 3.491365 4.591743 8 H 1.090178 2.172286 3.394150 3.955981 3.403808 9 H 2.168736 1.093162 2.201513 3.469062 3.844193 10 C 3.500544 2.459915 1.339433 2.495394 3.725299 11 C 4.209073 3.750698 2.502011 1.340804 2.460031 12 H 3.386537 3.787088 3.489483 2.224205 1.089968 13 H 2.171179 3.405837 3.905724 3.462549 2.157783 14 H 4.911702 4.208958 2.798232 2.138134 3.469232 15 O 3.203837 2.944435 4.009723 4.374120 4.063262 16 O 2.964485 2.829334 2.979974 2.412313 1.977431 17 S 2.832263 2.292205 2.908705 3.082238 3.014443 18 H 4.401500 3.465585 2.136849 2.789408 4.170042 19 H 4.864914 4.617814 3.497611 2.134509 2.721338 6 7 8 9 10 6 C 0.000000 7 H 4.664754 0.000000 8 H 2.170356 4.421329 0.000000 9 H 3.410397 2.544103 2.510124 0.000000 10 C 4.039150 1.079645 4.298207 2.709173 0.000000 11 C 3.693602 4.104601 5.288400 4.633925 3.029469 12 H 2.174068 5.592251 4.297294 4.865857 4.665029 13 H 1.086832 5.662112 2.508380 4.317510 5.066983 14 H 4.610429 3.881584 5.971889 4.921158 2.861820 15 O 3.757762 5.296233 3.478050 3.049937 5.075666 16 O 2.568841 4.979043 3.851243 3.675012 4.254769 17 S 3.140739 4.485507 3.529524 2.750116 4.043299 18 H 4.712686 1.799632 5.248808 3.786273 1.079677 19 H 4.070973 5.173438 5.931226 5.571628 4.095272 11 12 13 14 15 11 C 0.000000 12 H 2.718774 0.000000 13 H 4.544620 2.534638 0.000000 14 H 1.080615 3.793820 5.521465 0.000000 15 O 5.447790 4.594066 4.355760 6.016347 0.000000 16 O 3.234644 2.207460 3.302919 4.028086 2.621840 17 S 4.057368 3.563969 3.965793 4.611836 1.431950 18 H 2.837072 4.974993 5.705600 2.359291 5.997928 19 H 1.080717 2.542891 4.740992 1.802715 6.026976 16 17 18 19 16 O 0.000000 17 S 1.477121 0.000000 18 H 4.851692 4.846436 0.000000 19 H 3.557853 4.654000 3.843506 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 0.441942 0.574239 1.699559 2 6 0 0.141213 1.255553 0.511602 3 6 0 -1.172958 0.921577 -0.088015 4 6 0 -1.467111 -0.536320 -0.137528 5 6 0 -0.637162 -1.372861 0.769723 6 6 0 0.063728 -0.775123 1.816610 7 1 0 -1.874276 2.929316 -0.252497 8 1 0 1.052282 1.042457 2.472053 9 1 0 0.507968 2.273084 0.353090 10 6 0 -2.076159 1.873750 -0.355737 11 6 0 -2.431237 -1.087197 -0.889025 12 1 0 -0.624466 -2.451855 0.615973 13 1 0 0.373511 -1.363698 2.676154 14 1 0 -3.052887 -0.525725 -1.571689 15 8 0 2.786576 0.424244 -0.478688 16 8 0 0.785487 -1.265457 -0.599498 17 16 0 1.474585 0.011276 -0.876957 18 1 0 -3.076143 1.669667 -0.707994 19 1 0 -2.649383 -2.145666 -0.891428 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5377147 0.9113265 0.8573607 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 346.8582798456 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to ts\to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995230 0.094751 -0.003167 -0.023018 Ang= 11.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.128259825007E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 1.0004 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 -0.002507980 -0.006568205 -0.007063270 2 6 0.002373333 0.001071691 0.007373109 3 6 -0.001764021 0.003114421 0.001704153 4 6 0.007376948 0.002418548 0.001112881 5 6 -0.017553816 -0.007420754 -0.004790076 6 6 0.009233460 0.005020334 0.000055504 7 1 -0.000018488 0.000148479 0.000053834 8 1 -0.002572753 0.000551170 -0.001761772 9 1 -0.000464663 0.001748947 -0.001179419 10 6 -0.001566741 -0.001373486 -0.005204269 11 6 -0.001991557 -0.001356496 -0.000368982 12 1 0.007845340 0.003068268 0.003681481 13 1 -0.002462207 -0.000381709 -0.001019792 14 1 0.000238188 -0.000110741 0.000729759 15 8 0.000607902 0.000584190 -0.001143609 16 8 -0.004982250 -0.003587935 0.000486502 17 16 0.008368027 0.002641297 0.007279205 18 1 -0.000230657 0.000361208 0.000059421 19 1 0.000071937 0.000070772 -0.000004662 ------------------------------------------------------------------- Cartesian Forces: Max 0.017553816 RMS 0.004289703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025386292 RMS 0.003918922 Search for a saddle point. Step number 9 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08522 -0.00791 0.00545 0.00811 0.01004 Eigenvalues --- 0.01675 0.01862 0.01930 0.01972 0.02082 Eigenvalues --- 0.02281 0.02741 0.02896 0.04124 0.04408 Eigenvalues --- 0.04476 0.06476 0.07463 0.08385 0.08537 Eigenvalues --- 0.08664 0.09587 0.10302 0.10771 0.10806 Eigenvalues --- 0.10866 0.13433 0.13558 0.14055 0.14793 Eigenvalues --- 0.17501 0.19461 0.26003 0.26344 0.26884 Eigenvalues --- 0.26958 0.27147 0.27860 0.27971 0.28113 Eigenvalues --- 0.30806 0.36894 0.38219 0.39308 0.43754 Eigenvalues --- 0.50264 0.55123 0.60813 0.69847 0.75313 Eigenvalues --- 0.76966 Eigenvectors required to have negative eigenvalues: R12 D10 D9 D31 D1 1 0.72778 0.25523 0.22722 0.17327 -0.17293 A28 D3 D16 D32 R19 1 0.17216 -0.16259 -0.15485 0.15030 -0.12838 RFO step: Lambda0=7.072223127D-04 Lambda=-9.80561272D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.970 Iteration 1 RMS(Cart)= 0.16165746 RMS(Int)= 0.01888747 Iteration 2 RMS(Cart)= 0.02449104 RMS(Int)= 0.00163337 Iteration 3 RMS(Cart)= 0.00043013 RMS(Int)= 0.00160046 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00160046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64958 -0.00594 0.00000 -0.01923 -0.01920 2.63037 R2 2.65742 0.00245 0.00000 0.02062 0.02034 2.67776 R3 2.06014 -0.00017 0.00000 0.00151 0.00151 2.06165 R4 2.80172 -0.00044 0.00000 -0.00397 -0.00356 2.79817 R5 2.06578 -0.00169 0.00000 -0.00211 -0.00211 2.06367 R6 2.81210 -0.00213 0.00000 -0.00360 -0.00338 2.80872 R7 2.53116 -0.00097 0.00000 0.00172 0.00172 2.53288 R8 2.81037 -0.00027 0.00000 -0.00714 -0.00727 2.80310 R9 2.53375 -0.00153 0.00000 -0.00061 -0.00061 2.53314 R10 2.63514 -0.00488 0.00000 -0.02027 -0.02055 2.61459 R11 2.05974 0.00068 0.00000 0.00531 0.00531 2.06505 R12 3.73680 -0.00672 0.00000 0.09637 0.09637 3.83317 R13 2.05381 -0.00032 0.00000 -0.00136 -0.00136 2.05245 R14 2.04023 -0.00009 0.00000 0.00010 0.00010 2.04034 R15 2.04029 -0.00025 0.00000 -0.00043 -0.00043 2.03986 R16 2.04207 -0.00006 0.00000 0.00099 0.00099 2.04305 R17 2.04226 0.00008 0.00000 0.00110 0.00110 2.04336 R18 2.70599 -0.00107 0.00000 0.00358 0.00358 2.70957 R19 2.79135 -0.00590 0.00000 -0.01230 -0.01230 2.77906 A1 2.07043 0.00111 0.00000 0.01194 0.00868 2.07911 A2 2.10802 -0.00058 0.00000 -0.00023 0.00142 2.10944 A3 2.09868 -0.00064 0.00000 -0.01068 -0.00909 2.08959 A4 2.00791 0.00239 0.00000 0.05998 0.05297 2.06088 A5 2.09810 -0.00050 0.00000 0.01318 0.01027 2.10837 A6 2.03579 0.00005 0.00000 0.00826 0.00527 2.04106 A7 1.99255 -0.00100 0.00000 0.00613 0.00377 1.99632 A8 2.11579 0.00259 0.00000 0.00273 0.00364 2.11943 A9 2.16097 -0.00122 0.00000 -0.00373 -0.00280 2.15818 A10 2.00476 -0.00109 0.00000 -0.01205 -0.01702 1.98774 A11 2.16917 -0.00120 0.00000 -0.00377 -0.00457 2.16460 A12 2.10843 0.00238 0.00000 0.02051 0.01959 2.12801 A13 2.09136 0.00339 0.00000 0.05907 0.05433 2.14569 A14 2.06836 -0.00223 0.00000 -0.04093 -0.03772 2.03064 A15 1.51931 -0.00211 0.00000 -0.10147 -0.09934 1.41997 A16 2.12279 -0.00119 0.00000 -0.02058 -0.02101 2.10178 A17 1.70615 -0.00734 0.00000 -0.03252 -0.02908 1.67707 A18 1.51849 0.00995 0.00000 0.18952 0.18891 1.70740 A19 2.07602 -0.00328 0.00000 -0.00513 -0.00904 2.06698 A20 2.10460 0.00094 0.00000 -0.01182 -0.01036 2.09424 A21 2.10003 0.00211 0.00000 0.01343 0.01464 2.11467 A22 2.15294 0.00011 0.00000 0.00065 0.00065 2.15359 A23 2.15962 -0.00040 0.00000 -0.00224 -0.00224 2.15738 A24 1.97055 0.00029 0.00000 0.00163 0.00163 1.97218 A25 2.15827 -0.00055 0.00000 -0.00308 -0.00315 2.15513 A26 2.15171 0.00030 0.00000 0.00153 0.00146 2.15317 A27 1.97291 0.00026 0.00000 0.00204 0.00197 1.97488 A28 2.10905 -0.02539 0.00000 -0.11582 -0.11582 1.99323 A29 2.24524 -0.00134 0.00000 -0.01577 -0.01577 2.22946 D1 0.66922 -0.00225 0.00000 -0.17527 -0.17598 0.49324 D2 -3.03691 0.00133 0.00000 -0.02449 -0.02438 -3.06129 D3 -2.59005 -0.00334 0.00000 -0.16605 -0.16628 -2.75633 D4 -0.01300 0.00024 0.00000 -0.01526 -0.01467 -0.02767 D5 -0.03952 0.00181 0.00000 0.09426 0.09461 0.05509 D6 3.02600 -0.00149 0.00000 0.04177 0.04278 3.06878 D7 -3.06408 0.00288 0.00000 0.08438 0.08431 -2.97978 D8 0.00144 -0.00042 0.00000 0.03189 0.03248 0.03392 D9 -0.79514 0.00168 0.00000 0.06895 0.06944 -0.72570 D10 2.17473 0.00380 0.00000 0.10006 0.10042 2.27516 D11 2.89012 -0.00155 0.00000 -0.07709 -0.07721 2.81291 D12 -0.42319 0.00057 0.00000 -0.04598 -0.04622 -0.46941 D13 0.31604 -0.00059 0.00000 0.09419 0.09432 0.41036 D14 -2.86898 0.00187 0.00000 0.21843 0.21733 -2.65165 D15 -2.64876 -0.00320 0.00000 0.06140 0.06181 -2.58695 D16 0.44941 -0.00074 0.00000 0.18564 0.18482 0.63423 D17 0.11339 -0.00129 0.00000 -0.01270 -0.01240 0.10099 D18 -3.04172 -0.00111 0.00000 -0.00893 -0.00862 -3.05035 D19 3.06622 0.00112 0.00000 0.02257 0.02227 3.08848 D20 -0.08889 0.00130 0.00000 0.02634 0.02604 -0.06285 D21 0.29369 0.00007 0.00000 -0.18049 -0.18157 0.11212 D22 -2.88677 -0.00077 0.00000 -0.25104 -0.25061 -3.13737 D23 -1.40365 0.00966 0.00000 -0.08626 -0.08441 -1.48806 D24 -2.80613 -0.00220 0.00000 -0.29938 -0.30106 -3.10719 D25 0.29660 -0.00304 0.00000 -0.36993 -0.37009 -0.07349 D26 1.77971 0.00739 0.00000 -0.20515 -0.20389 1.57582 D27 0.05904 -0.00182 0.00000 -0.06989 -0.07049 -0.01145 D28 -3.11029 -0.00121 0.00000 -0.04605 -0.04664 3.12625 D29 -3.12843 0.00069 0.00000 0.06054 0.06113 -3.06729 D30 -0.01457 0.00130 0.00000 0.08439 0.08498 0.07041 D31 -0.45725 -0.00063 0.00000 0.08917 0.09048 -0.36677 D32 2.76021 0.00271 0.00000 0.14265 0.14408 2.90429 D33 2.72445 0.00025 0.00000 0.16236 0.16252 2.88697 D34 -0.34127 0.00359 0.00000 0.21584 0.21611 -0.12516 D35 1.13176 -0.00681 0.00000 -0.03880 -0.03889 1.09286 D36 -1.93397 -0.00347 0.00000 0.01467 0.01470 -1.91927 D37 1.19582 0.00224 0.00000 -0.09477 -0.09196 1.10386 D38 -0.89352 -0.00078 0.00000 -0.14087 -0.14017 -1.03369 D39 -3.01447 -0.00069 0.00000 -0.14357 -0.14709 3.12163 D40 1.81498 0.00167 0.00000 0.14346 0.14346 1.95844 Item Value Threshold Converged? Maximum Force 0.025386 0.000450 NO RMS Force 0.003919 0.000300 NO Maximum Displacement 0.572351 0.001800 NO RMS Displacement 0.175691 0.001200 NO Predicted change in Energy=-8.526554D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.455814 0.315620 1.787597 2 6 0 -0.167628 -0.836451 1.061539 3 6 0 1.112815 -0.890834 0.319880 4 6 0 1.470276 0.370486 -0.380413 5 6 0 0.832350 1.579205 0.196074 6 6 0 0.086916 1.553242 1.361388 7 1 0 1.693950 -2.835729 0.979319 8 1 0 -1.168686 0.293182 2.613152 9 1 0 -0.630336 -1.791092 1.320633 10 6 0 1.939976 -1.939814 0.429266 11 6 0 2.220601 0.425688 -1.489851 12 1 0 1.064661 2.529365 -0.291158 13 1 0 -0.182889 2.470564 1.876518 14 1 0 2.642017 -0.447127 -1.968870 15 8 0 -2.567638 -0.586149 -0.200569 16 8 0 -0.671837 0.998238 -1.034541 17 16 0 -1.252304 -0.311084 -0.700714 18 1 0 2.916264 -1.981254 -0.029377 19 1 0 2.462892 1.348526 -1.998649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391934 0.000000 3 C 2.463802 1.480726 0.000000 4 C 2.900535 2.493723 1.486310 0.000000 5 C 2.406025 2.753975 2.488991 1.483337 0.000000 6 C 1.417010 2.421846 2.847932 2.519220 1.383583 7 H 3.899462 2.733010 2.134290 3.489802 4.565902 8 H 1.090977 2.164645 3.444740 3.991432 3.391204 9 H 2.164890 1.092047 2.202396 3.461004 3.842262 10 C 3.559755 2.461539 1.340343 2.492726 3.696580 11 C 4.232845 3.715673 2.497107 1.340480 2.469855 12 H 3.396134 3.831063 3.474686 2.198465 1.092780 13 H 2.173978 3.405991 3.924407 3.498146 2.156183 14 H 4.928426 4.150790 2.788138 2.136507 3.473888 15 O 3.037398 2.723163 3.729536 4.153582 4.050432 16 O 2.911545 2.830877 2.930534 2.326071 2.028427 17 S 2.686791 2.134964 2.640362 2.824813 2.953506 18 H 4.466311 3.465698 2.136217 2.782946 4.131633 19 H 4.890951 4.588956 3.494713 2.135541 2.743846 6 7 8 9 10 6 C 0.000000 7 H 4.689520 0.000000 8 H 2.175132 4.544686 0.000000 9 H 3.420626 2.571006 2.510901 0.000000 10 C 4.062527 1.079699 4.406746 2.724547 0.000000 11 C 3.735446 4.124439 5.323481 4.576109 3.058980 12 H 2.153998 5.549265 4.292245 4.912965 4.610721 13 H 1.086109 5.699495 2.501083 4.320987 5.104168 14 H 4.649800 3.911019 6.005367 4.830669 2.910676 15 O 3.750115 4.961238 3.263023 2.742094 4.748441 16 O 2.573755 4.934763 3.748283 3.650880 4.194812 17 S 3.085691 4.228092 3.369546 2.581300 3.757695 18 H 4.736254 1.800457 5.370552 3.799613 1.079448 19 H 4.120318 5.193029 5.964128 5.517508 4.120848 11 12 13 14 15 11 C 0.000000 12 H 2.683006 0.000000 13 H 4.614188 2.501731 0.000000 14 H 1.081137 3.763280 5.592855 0.000000 15 O 5.060958 4.786254 4.398274 5.503337 0.000000 16 O 2.983508 2.431541 3.298649 3.734124 2.607652 17 S 3.636844 3.688389 3.939967 4.097861 1.433844 18 H 2.900052 4.882893 5.749424 2.488050 5.661166 19 H 1.081300 2.502990 4.824526 1.804810 5.681751 16 17 18 19 16 O 0.000000 17 S 1.470614 0.000000 18 H 4.770974 4.540608 0.000000 19 H 3.298293 4.271021 3.894998 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 0.696581 0.234756 1.721491 2 6 0 0.296411 1.122626 0.726990 3 6 0 -1.052018 0.950091 0.140029 4 6 0 -1.430502 -0.462966 -0.122907 5 6 0 -0.695203 -1.446569 0.709047 6 6 0 0.159999 -1.076690 1.731849 7 1 0 -1.635895 2.999195 0.264357 8 1 0 1.486045 0.501795 2.425527 9 1 0 0.747266 2.114127 0.648109 10 6 0 -1.902085 1.980170 0.026696 11 6 0 -2.283995 -0.844512 -1.083563 12 1 0 -0.939583 -2.499031 0.545438 13 1 0 0.512540 -1.801800 2.459560 14 1 0 -2.782124 -0.152344 -1.748113 15 8 0 2.567881 0.529187 -0.652816 16 8 0 0.658186 -1.241315 -0.787858 17 16 0 1.220574 0.111940 -0.910845 18 1 0 -2.919678 1.879813 -0.319195 19 1 0 -2.541423 -1.877207 -1.274563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4767129 1.0000796 0.9520599 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 350.6247139960 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to ts\to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996355 -0.077219 -0.031154 0.018557 Ang= -9.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.152063524894E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 1.0004 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 0.003738453 0.003739916 0.002780015 2 6 0.003566434 -0.002581363 0.002324647 3 6 0.012757611 -0.003568579 0.008289489 4 6 0.004406796 -0.000711931 0.000547511 5 6 -0.004118683 0.004959162 -0.005043995 6 6 0.001841373 -0.004010981 0.001947817 7 1 0.000042749 0.000101090 0.000410360 8 1 -0.000736502 0.000078016 -0.000612097 9 1 0.001295453 -0.002024896 0.004254766 10 6 -0.002486206 0.000431235 -0.004462437 11 6 0.003554972 -0.000814609 0.002349428 12 1 0.000913479 0.000337200 0.000872466 13 1 -0.000578600 0.000071763 -0.000445004 14 1 0.000155701 0.000187097 0.000622725 15 8 -0.006686613 0.000067839 -0.002696278 16 8 -0.001875374 0.002326364 -0.000040458 17 16 -0.015410359 0.001304181 -0.010630412 18 1 -0.000022008 0.000223240 -0.000487334 19 1 -0.000358676 -0.000114745 0.000018791 ------------------------------------------------------------------- Cartesian Forces: Max 0.015410359 RMS 0.003976898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076669168 RMS 0.011070476 Search for a saddle point. Step number 10 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10717 -0.00806 0.00287 0.00658 0.01002 Eigenvalues --- 0.01661 0.01858 0.01938 0.01961 0.02080 Eigenvalues --- 0.02289 0.02755 0.03072 0.04108 0.04408 Eigenvalues --- 0.04478 0.06519 0.07493 0.08417 0.08542 Eigenvalues --- 0.08673 0.10139 0.10404 0.10773 0.10871 Eigenvalues --- 0.10877 0.13222 0.13841 0.14171 0.14867 Eigenvalues --- 0.17561 0.22316 0.25990 0.26360 0.26884 Eigenvalues --- 0.26956 0.27137 0.27970 0.28009 0.28116 Eigenvalues --- 0.33046 0.36991 0.38391 0.39096 0.44158 Eigenvalues --- 0.50597 0.55641 0.60933 0.70190 0.75288 Eigenvalues --- 0.76978 Eigenvectors required to have negative eigenvalues: R12 D10 D1 D9 D3 1 0.67091 0.25350 -0.22252 0.21691 -0.20236 A28 D24 D31 D32 D21 1 0.19293 -0.18720 0.17922 0.17627 -0.17266 RFO step: Lambda0=1.306752767D-02 Lambda=-2.89952302D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.528 Iteration 1 RMS(Cart)= 0.12364180 RMS(Int)= 0.00909613 Iteration 2 RMS(Cart)= 0.01490808 RMS(Int)= 0.00053120 Iteration 3 RMS(Cart)= 0.00007481 RMS(Int)= 0.00052869 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00052869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63037 0.00338 0.00000 0.01009 0.00984 2.64021 R2 2.67776 -0.00051 0.00000 -0.02021 -0.02016 2.65760 R3 2.06165 0.00002 0.00000 0.00007 0.00007 2.06172 R4 2.79817 0.00237 0.00000 -0.00433 -0.00474 2.79342 R5 2.06367 0.00223 0.00000 -0.00052 -0.00052 2.06315 R6 2.80872 0.00277 0.00000 0.00235 0.00236 2.81108 R7 2.53288 -0.00248 0.00000 -0.00194 -0.00194 2.53095 R8 2.80310 0.00648 0.00000 0.01536 0.01571 2.81881 R9 2.53314 -0.00063 0.00000 -0.00248 -0.00248 2.53066 R10 2.61459 0.00099 0.00000 0.02761 0.02787 2.64247 R11 2.06505 0.00010 0.00000 0.00542 0.00542 2.07047 R12 3.83317 0.02483 0.00000 -0.25757 -0.25757 3.57560 R13 2.05245 -0.00001 0.00000 -0.00198 -0.00198 2.05047 R14 2.04034 0.00012 0.00000 -0.00007 -0.00007 2.04026 R15 2.03986 0.00018 0.00000 0.00003 0.00003 2.03989 R16 2.04305 -0.00037 0.00000 -0.00022 -0.00022 2.04284 R17 2.04336 -0.00019 0.00000 -0.00035 -0.00035 2.04301 R18 2.70957 0.00518 0.00000 0.00176 0.00176 2.71133 R19 2.77906 0.00448 0.00000 0.02555 0.02555 2.80461 A1 2.07911 0.00151 0.00000 -0.00119 -0.00187 2.07724 A2 2.10944 -0.00033 0.00000 -0.00440 -0.00410 2.10534 A3 2.08959 -0.00074 0.00000 0.00647 0.00684 2.09643 A4 2.06088 -0.00208 0.00000 -0.01946 -0.02095 2.03992 A5 2.10837 0.00022 0.00000 -0.00088 -0.00076 2.10761 A6 2.04106 0.00117 0.00000 0.00440 0.00479 2.04585 A7 1.99632 -0.00008 0.00000 -0.00464 -0.00578 1.99054 A8 2.11943 0.00182 0.00000 0.01029 0.01081 2.13024 A9 2.15818 -0.00183 0.00000 -0.00448 -0.00390 2.15428 A10 1.98774 0.00280 0.00000 -0.02105 -0.02131 1.96643 A11 2.16460 -0.00243 0.00000 0.00768 0.00768 2.17228 A12 2.12801 -0.00004 0.00000 0.01156 0.01153 2.13954 A13 2.14569 -0.00602 0.00000 -0.00809 -0.01015 2.13554 A14 2.03064 -0.00013 0.00000 0.00178 -0.00105 2.02959 A15 1.41997 0.02758 0.00000 0.11327 0.11331 1.53328 A16 2.10178 0.00498 0.00000 -0.00514 -0.00676 2.09502 A17 1.67707 0.00260 0.00000 -0.01688 -0.01637 1.66070 A18 1.70740 -0.02050 0.00000 0.01152 0.01134 1.71874 A19 2.06698 0.00311 0.00000 -0.00819 -0.00831 2.05867 A20 2.09424 -0.00009 0.00000 0.01172 0.01171 2.10595 A21 2.11467 -0.00245 0.00000 -0.00525 -0.00520 2.10947 A22 2.15359 0.00013 0.00000 -0.00065 -0.00065 2.15294 A23 2.15738 -0.00047 0.00000 -0.00049 -0.00049 2.15689 A24 1.97218 0.00033 0.00000 0.00115 0.00115 1.97333 A25 2.15513 -0.00026 0.00000 -0.00215 -0.00215 2.15297 A26 2.15317 -0.00001 0.00000 0.00037 0.00036 2.15353 A27 1.97488 0.00027 0.00000 0.00180 0.00180 1.97668 A28 1.99323 0.07667 0.00000 0.07151 0.07151 2.06474 A29 2.22946 -0.00413 0.00000 -0.01060 -0.01060 2.21887 D1 0.49324 -0.00189 0.00000 0.02023 0.01961 0.51285 D2 -3.06129 -0.00349 0.00000 -0.02187 -0.02221 -3.08350 D3 -2.75633 0.00264 0.00000 0.03012 0.02965 -2.72668 D4 -0.02767 0.00104 0.00000 -0.01199 -0.01218 -0.03985 D5 0.05509 0.00481 0.00000 0.05785 0.05770 0.11279 D6 3.06878 0.00958 0.00000 0.04241 0.04234 3.11112 D7 -2.97978 0.00031 0.00000 0.04876 0.04840 -2.93137 D8 0.03392 0.00508 0.00000 0.03332 0.03304 0.06696 D9 -0.72570 0.00156 0.00000 -0.09038 -0.09053 -0.81623 D10 2.27516 0.00073 0.00000 -0.08203 -0.08214 2.19302 D11 2.81291 0.00328 0.00000 -0.04893 -0.04918 2.76373 D12 -0.46941 0.00246 0.00000 -0.04058 -0.04078 -0.51020 D13 0.41036 -0.00158 0.00000 0.07118 0.07099 0.48135 D14 -2.65165 -0.00633 0.00000 0.09618 0.09594 -2.55571 D15 -2.58695 -0.00108 0.00000 0.06127 0.06112 -2.52583 D16 0.63423 -0.00583 0.00000 0.08627 0.08607 0.72030 D17 0.10099 0.00002 0.00000 -0.00308 -0.00303 0.09796 D18 -3.05035 0.00009 0.00000 -0.00170 -0.00165 -3.05200 D19 3.08848 -0.00070 0.00000 0.00622 0.00617 3.09466 D20 -0.06285 -0.00063 0.00000 0.00760 0.00755 -0.05530 D21 0.11212 0.00388 0.00000 0.00742 0.00724 0.11936 D22 -3.13737 -0.00819 0.00000 -0.11396 -0.11405 3.03176 D23 -1.48806 -0.01780 0.00000 -0.04633 -0.04606 -1.53412 D24 -3.10719 0.00839 0.00000 -0.01715 -0.01733 -3.12452 D25 -0.07349 -0.00368 0.00000 -0.13853 -0.13861 -0.21211 D26 1.57582 -0.01329 0.00000 -0.07089 -0.07062 1.50520 D27 -0.01145 0.00219 0.00000 -0.01399 -0.01419 -0.02564 D28 3.12625 0.00236 0.00000 -0.00791 -0.00812 3.11813 D29 -3.06729 -0.00303 0.00000 0.01437 0.01458 -3.05272 D30 0.07041 -0.00287 0.00000 0.02045 0.02065 0.09106 D31 -0.36677 -0.00551 0.00000 -0.07489 -0.07456 -0.44133 D32 2.90429 -0.01053 0.00000 -0.06055 -0.06046 2.84382 D33 2.88697 0.00738 0.00000 0.05087 0.05080 2.93777 D34 -0.12516 0.00236 0.00000 0.06520 0.06490 -0.06026 D35 1.09286 0.02882 0.00000 0.04904 0.04914 1.14200 D36 -1.91927 0.02380 0.00000 0.06338 0.06324 -1.85603 D37 1.10386 0.00456 0.00000 -0.02607 -0.02668 1.07719 D38 -1.03369 0.01012 0.00000 -0.02314 -0.02368 -1.05737 D39 3.12163 0.00872 0.00000 -0.01643 -0.01528 3.10635 D40 1.95844 0.01024 0.00000 0.13088 0.13088 2.08931 Item Value Threshold Converged? Maximum Force 0.076669 0.000450 NO RMS Force 0.011070 0.000300 NO Maximum Displacement 0.447788 0.001800 NO RMS Displacement 0.122141 0.001200 NO Predicted change in Energy=-8.708932D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.452871 0.255011 1.767739 2 6 0 -0.144070 -0.890757 1.030273 3 6 0 1.165852 -0.911966 0.345601 4 6 0 1.477355 0.333481 -0.405836 5 6 0 0.803527 1.534480 0.167375 6 6 0 0.089066 1.489825 1.368577 7 1 0 1.833892 -2.788118 1.109337 8 1 0 -1.175083 0.212491 2.584388 9 1 0 -0.591600 -1.854240 1.282028 10 6 0 2.047469 -1.903484 0.528414 11 6 0 2.178713 0.375323 -1.545887 12 1 0 1.075141 2.499992 -0.273596 13 1 0 -0.155550 2.400785 1.904932 14 1 0 2.604782 -0.500928 -2.014137 15 8 0 -2.759061 -0.349190 -0.359313 16 8 0 -0.684888 1.135256 -0.930521 17 16 0 -1.384848 -0.157102 -0.724300 18 1 0 3.040529 -1.905012 0.105249 19 1 0 2.377230 1.288736 -2.089099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397139 0.000000 3 C 2.450424 1.478216 0.000000 4 C 2.907982 2.488009 1.487558 0.000000 5 C 2.403486 2.743048 2.479545 1.491648 0.000000 6 C 1.406341 2.415776 2.823924 2.532393 1.398332 7 H 3.863083 2.742000 2.132960 3.488159 4.542445 8 H 1.091015 2.166891 3.428782 3.998938 3.391829 9 H 2.168894 1.091771 2.203047 3.451895 3.830438 10 C 3.527992 2.465830 1.339319 2.490354 3.673872 11 C 4.233182 3.692544 2.502144 1.339168 2.483959 12 H 3.397324 3.831935 3.468874 2.207494 1.095647 13 H 2.170615 3.405791 3.892549 3.504251 2.165507 14 H 4.921714 4.120265 2.794250 2.134002 3.485169 15 O 3.194983 3.010386 4.027228 4.291320 4.064191 16 O 2.847678 2.870876 3.040533 2.365044 1.892125 17 S 2.692336 2.270750 2.867155 2.921352 2.906118 18 H 4.430961 3.467859 2.135022 2.777692 4.103430 19 H 4.894207 4.564825 3.498326 2.134399 2.761993 6 7 8 9 10 6 C 0.000000 7 H 4.627356 0.000000 8 H 2.169759 4.498151 0.000000 9 H 3.413733 2.604796 2.511568 0.000000 10 C 4.006964 1.079660 4.369121 2.745003 0.000000 11 C 3.755374 4.144452 5.322935 4.543423 3.084300 12 H 2.165528 5.518361 4.297003 4.915010 4.580310 13 H 1.085064 5.613873 2.507935 4.322429 5.027408 14 H 4.662046 3.947354 5.995229 4.786754 2.956742 15 O 3.805182 5.403751 3.389668 3.107582 5.128998 16 O 2.451648 5.089021 3.666930 3.720371 4.339148 17 S 3.043834 4.543650 3.335868 2.744972 4.049683 18 H 4.672477 1.801123 5.329290 3.818343 1.079462 19 H 4.151102 5.210178 5.968141 5.482403 4.141302 11 12 13 14 15 11 C 0.000000 12 H 2.711238 0.000000 13 H 4.632433 2.504083 0.000000 14 H 1.081022 3.791412 5.603435 0.000000 15 O 5.129766 4.777686 4.412192 5.615361 0.000000 16 O 3.025952 2.322016 3.149851 3.830568 2.613819 17 S 3.695599 3.648948 3.868698 4.207023 1.434774 18 H 2.944300 4.838422 5.656295 2.579365 6.022594 19 H 1.081115 2.541383 4.858386 1.805629 5.661841 16 17 18 19 16 O 0.000000 17 S 1.484136 0.000000 18 H 4.918819 4.829834 0.000000 19 H 3.277564 4.255156 3.931304 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 0.515164 0.922432 1.506142 2 6 0 0.044235 1.379323 0.272662 3 6 0 -1.260880 0.853741 -0.180727 4 6 0 -1.401292 -0.620820 -0.043674 5 6 0 -0.562426 -1.178376 1.056530 6 6 0 0.147693 -0.362817 1.943056 7 1 0 -2.178239 2.736086 -0.586619 8 1 0 1.230413 1.512414 2.081165 9 1 0 0.354952 2.349961 -0.118848 10 6 0 -2.270716 1.661979 -0.528230 11 6 0 -2.098378 -1.396959 -0.883347 12 1 0 -0.700064 -2.242062 1.280291 13 1 0 0.520851 -0.755376 2.883277 14 1 0 -2.645870 -1.012265 -1.732389 15 8 0 2.698845 0.416445 -0.770573 16 8 0 0.847661 -1.336850 -0.195139 17 16 0 1.362160 -0.100866 -0.835680 18 1 0 -3.257395 1.307862 -0.785726 19 1 0 -2.171651 -2.470533 -0.779043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5154949 0.9490078 0.8947790 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 348.5355236992 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to ts\to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983540 0.170675 0.023946 -0.054277 Ang= 20.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.126052829444E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 1.0004 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 0.002666646 -0.000798758 0.002127441 2 6 -0.007266447 0.001864947 -0.000913168 3 6 0.004875433 -0.001455523 0.000882794 4 6 -0.001303436 -0.000775234 0.002031282 5 6 -0.004641830 0.004798279 -0.005121657 6 6 0.003520870 -0.001571339 0.001926966 7 1 0.000047224 0.000148407 0.000312821 8 1 -0.000172806 0.000222721 -0.000328866 9 1 0.000828374 0.000725377 0.000171357 10 6 -0.002272298 -0.000678840 -0.004291357 11 6 0.002842648 -0.000190361 0.003649296 12 1 -0.000758695 -0.000950542 0.000426414 13 1 -0.000390532 -0.000032662 -0.000640403 14 1 0.000396388 -0.000015408 0.000630547 15 8 0.003530146 -0.000325229 0.002165346 16 8 0.001800140 0.000789999 -0.001593150 17 16 -0.003242503 -0.002121083 -0.001156339 18 1 -0.000089631 0.000325681 -0.000216005 19 1 -0.000369692 0.000039569 -0.000063319 ------------------------------------------------------------------- Cartesian Forces: Max 0.007266447 RMS 0.002224187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009425011 RMS 0.001916296 Search for a saddle point. Step number 11 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15972 0.00130 0.00588 0.00743 0.01049 Eigenvalues --- 0.01671 0.01854 0.01943 0.01973 0.02090 Eigenvalues --- 0.02311 0.02797 0.03301 0.04119 0.04407 Eigenvalues --- 0.04481 0.06566 0.07536 0.08439 0.08542 Eigenvalues --- 0.08683 0.10041 0.10345 0.10772 0.10845 Eigenvalues --- 0.10875 0.13385 0.13829 0.14072 0.14932 Eigenvalues --- 0.17541 0.25000 0.26000 0.26358 0.26884 Eigenvalues --- 0.26951 0.27122 0.27970 0.28112 0.28177 Eigenvalues --- 0.36401 0.37569 0.38309 0.39573 0.45549 Eigenvalues --- 0.51109 0.57398 0.60738 0.70824 0.75265 Eigenvalues --- 0.77062 Eigenvectors required to have negative eigenvalues: R12 D10 D9 A28 D1 1 0.73227 0.25452 0.23666 0.22044 -0.19069 D31 D3 D32 D21 R19 1 0.18392 -0.16707 0.15955 -0.13153 -0.12310 RFO step: Lambda0=1.469031170D-04 Lambda=-6.62818664D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14702956 RMS(Int)= 0.01397734 Iteration 2 RMS(Cart)= 0.02636802 RMS(Int)= 0.00145730 Iteration 3 RMS(Cart)= 0.00043008 RMS(Int)= 0.00143893 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00143893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64021 -0.00091 0.00000 -0.00157 -0.00045 2.63976 R2 2.65760 -0.00019 0.00000 -0.01419 -0.01283 2.64477 R3 2.06172 -0.00014 0.00000 0.00100 0.00100 2.06272 R4 2.79342 0.00341 0.00000 0.00166 0.00160 2.79502 R5 2.06315 -0.00094 0.00000 -0.00134 -0.00134 2.06180 R6 2.81108 -0.00104 0.00000 0.00399 0.00264 2.81372 R7 2.53095 -0.00194 0.00000 0.00070 0.00070 2.53164 R8 2.81881 -0.00014 0.00000 0.00747 0.00635 2.82516 R9 2.53066 -0.00209 0.00000 -0.00047 -0.00047 2.53019 R10 2.64247 0.00021 0.00000 0.01059 0.01079 2.65326 R11 2.07047 -0.00120 0.00000 -0.00439 -0.00439 2.06608 R12 3.57560 -0.00095 0.00000 -0.10507 -0.10507 3.47053 R13 2.05047 -0.00026 0.00000 -0.00018 -0.00018 2.05030 R14 2.04026 0.00004 0.00000 -0.00028 -0.00028 2.03998 R15 2.03989 0.00000 0.00000 -0.00010 -0.00010 2.03979 R16 2.04284 -0.00010 0.00000 0.00019 0.00019 2.04303 R17 2.04301 0.00000 0.00000 -0.00032 -0.00032 2.04269 R18 2.71133 -0.00279 0.00000 -0.00637 -0.00637 2.70496 R19 2.80461 0.00213 0.00000 0.01018 0.01018 2.81479 A1 2.07724 -0.00008 0.00000 0.00502 0.00400 2.08124 A2 2.10534 0.00010 0.00000 -0.00556 -0.00521 2.10013 A3 2.09643 -0.00022 0.00000 -0.00222 -0.00191 2.09452 A4 2.03992 -0.00078 0.00000 0.01802 0.01491 2.05484 A5 2.10761 0.00066 0.00000 -0.00797 -0.00665 2.10096 A6 2.04585 -0.00031 0.00000 -0.01032 -0.00873 2.03712 A7 1.99054 -0.00105 0.00000 0.02178 0.01550 2.00604 A8 2.13024 0.00174 0.00000 -0.00702 -0.00518 2.12506 A9 2.15428 -0.00058 0.00000 -0.00573 -0.00381 2.15046 A10 1.96643 0.00214 0.00000 0.03290 0.02632 1.99274 A11 2.17228 -0.00241 0.00000 -0.01006 -0.00685 2.16543 A12 2.13954 0.00022 0.00000 -0.02075 -0.01763 2.12190 A13 2.13554 -0.00215 0.00000 -0.02957 -0.03464 2.10090 A14 2.02959 0.00184 0.00000 0.00917 0.00894 2.03853 A15 1.53328 -0.00219 0.00000 0.05460 0.05501 1.58829 A16 2.09502 0.00008 0.00000 -0.00192 -0.00218 2.09284 A17 1.66070 0.00096 0.00000 0.03384 0.03503 1.69573 A18 1.71874 0.00215 0.00000 0.00703 0.00652 1.72527 A19 2.05867 0.00115 0.00000 0.00667 0.00497 2.06363 A20 2.10595 -0.00066 0.00000 -0.00189 -0.00099 2.10496 A21 2.10947 -0.00063 0.00000 -0.00777 -0.00715 2.10232 A22 2.15294 0.00018 0.00000 -0.00012 -0.00015 2.15279 A23 2.15689 -0.00049 0.00000 0.00057 0.00054 2.15742 A24 1.97333 0.00032 0.00000 -0.00035 -0.00038 1.97295 A25 2.15297 -0.00033 0.00000 0.00055 0.00054 2.15351 A26 2.15353 0.00000 0.00000 0.00038 0.00037 2.15390 A27 1.97668 0.00033 0.00000 -0.00094 -0.00095 1.97573 A28 2.06474 -0.00943 0.00000 0.02072 0.02072 2.08546 A29 2.21887 0.00205 0.00000 0.01425 0.01425 2.23312 D1 0.51285 0.00268 0.00000 0.01787 0.01718 0.53003 D2 -3.08350 0.00155 0.00000 0.01480 0.01398 -3.06953 D3 -2.72668 0.00037 0.00000 -0.01450 -0.01432 -2.74100 D4 -0.03985 -0.00076 0.00000 -0.01756 -0.01752 -0.05737 D5 0.11279 -0.00156 0.00000 -0.03195 -0.03117 0.08162 D6 3.11112 -0.00272 0.00000 -0.05594 -0.05485 3.05627 D7 -2.93137 0.00072 0.00000 0.00044 0.00042 -2.93095 D8 0.06696 -0.00044 0.00000 -0.02355 -0.02327 0.04369 D9 -0.81623 -0.00019 0.00000 0.12135 0.12105 -0.69519 D10 2.19302 0.00055 0.00000 0.19415 0.19394 2.38696 D11 2.76373 0.00063 0.00000 0.12402 0.12387 2.88761 D12 -0.51020 0.00137 0.00000 0.19682 0.19676 -0.31343 D13 0.48135 -0.00227 0.00000 -0.21596 -0.21667 0.26469 D14 -2.55571 -0.00188 0.00000 -0.23694 -0.23755 -2.79326 D15 -2.52583 -0.00322 0.00000 -0.28983 -0.29066 -2.81649 D16 0.72030 -0.00283 0.00000 -0.31081 -0.31154 0.40876 D17 0.09796 -0.00069 0.00000 -0.05881 -0.05815 0.03981 D18 -3.05200 -0.00045 0.00000 -0.04322 -0.04257 -3.09457 D19 3.09466 0.00011 0.00000 0.02296 0.02231 3.11696 D20 -0.05530 0.00035 0.00000 0.03854 0.03789 -0.01741 D21 0.11936 0.00275 0.00000 0.20357 0.20287 0.32223 D22 3.03176 0.00166 0.00000 0.09428 0.09448 3.12624 D23 -1.53412 0.00304 0.00000 0.12940 0.13021 -1.40390 D24 -3.12452 0.00219 0.00000 0.22474 0.22382 -2.90070 D25 -0.21211 0.00110 0.00000 0.11545 0.11543 -0.09668 D26 1.50520 0.00248 0.00000 0.15057 0.15116 1.65636 D27 -0.02564 -0.00073 0.00000 -0.01782 -0.01840 -0.04405 D28 3.11813 -0.00046 0.00000 -0.00984 -0.01043 3.10770 D29 -3.05272 -0.00040 0.00000 -0.04392 -0.04333 -3.09605 D30 0.09106 -0.00012 0.00000 -0.03594 -0.03536 0.05570 D31 -0.44133 -0.00142 0.00000 -0.08081 -0.07879 -0.52013 D32 2.84382 -0.00026 0.00000 -0.05727 -0.05567 2.78815 D33 2.93777 -0.00049 0.00000 0.03124 0.03173 2.96950 D34 -0.06026 0.00067 0.00000 0.05477 0.05485 -0.00541 D35 1.14200 -0.00362 0.00000 0.00263 0.00285 1.14485 D36 -1.85603 -0.00246 0.00000 0.02616 0.02597 -1.83006 D37 1.07719 -0.00261 0.00000 0.02060 0.01970 1.09688 D38 -1.05737 -0.00028 0.00000 0.04534 0.04609 -1.01128 D39 3.10635 -0.00101 0.00000 0.03816 0.03831 -3.13853 D40 2.08931 -0.00646 0.00000 -0.11934 -0.11934 1.96997 Item Value Threshold Converged? Maximum Force 0.009425 0.000450 NO RMS Force 0.001916 0.000300 NO Maximum Displacement 0.539826 0.001800 NO RMS Displacement 0.167264 0.001200 NO Predicted change in Energy=-5.264897D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.417942 0.314564 1.801813 2 6 0 -0.121123 -0.858120 1.103211 3 6 0 1.143322 -0.901579 0.337105 4 6 0 1.486639 0.357514 -0.379696 5 6 0 0.705778 1.550460 0.069959 6 6 0 0.043642 1.540066 1.308025 7 1 0 1.706100 -2.882485 0.893277 8 1 0 -1.101685 0.291379 2.652358 9 1 0 -0.527489 -1.815170 1.433865 10 6 0 1.942718 -1.976457 0.356188 11 6 0 2.341897 0.426149 -1.407570 12 1 0 0.934203 2.501726 -0.418166 13 1 0 -0.239542 2.470963 1.788021 14 1 0 2.890446 -0.426460 -1.783041 15 8 0 -2.748085 -0.439407 -0.177455 16 8 0 -0.726890 1.041193 -0.960057 17 16 0 -1.417982 -0.245967 -0.669717 18 1 0 2.891090 -2.024974 -0.157003 19 1 0 2.560485 1.341189 -1.939892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396901 0.000000 3 C 2.462096 1.479063 0.000000 4 C 2.896249 2.502334 1.488954 0.000000 5 C 2.406139 2.748205 2.505056 1.495009 0.000000 6 C 1.399551 2.412549 2.848440 2.515764 1.404044 7 H 3.944378 2.735118 2.133081 3.488011 4.618387 8 H 1.091544 2.163956 3.438546 3.987122 3.394258 9 H 2.164059 1.091059 2.197530 3.473653 3.835186 10 C 3.593233 2.463364 1.339687 2.489368 3.748479 11 C 4.234301 3.744306 2.498666 1.338918 2.474682 12 H 3.397099 3.836256 3.492370 2.214568 1.093321 13 H 2.163811 3.400850 3.923201 3.485020 2.166262 14 H 4.934139 4.193605 2.788046 2.134166 3.480603 15 O 3.148895 2.952347 3.952394 4.313799 3.993740 16 O 2.872519 2.869044 2.992438 2.388293 1.836525 17 S 2.724470 2.280318 2.829098 2.980792 2.878303 18 H 4.501121 3.467436 2.135615 2.774585 4.196526 19 H 4.891355 4.613942 3.496152 2.134239 2.742852 6 7 8 9 10 6 C 0.000000 7 H 4.742862 0.000000 8 H 2.162920 4.588185 0.000000 9 H 3.405823 2.533834 2.500395 0.000000 10 C 4.108335 1.079509 4.436651 2.699875 0.000000 11 C 3.727900 4.079852 5.325357 4.618510 3.007108 12 H 2.167400 5.595127 4.296346 4.919568 4.655196 13 H 1.084970 5.765891 2.498190 4.310368 5.156739 14 H 4.639634 3.820656 6.010421 4.894821 2.806596 15 O 3.730778 5.191807 3.354478 3.069221 4.964970 16 O 2.446792 4.974890 3.708400 3.732215 4.238575 17 S 3.039362 4.376537 3.380084 2.771360 3.916808 18 H 4.792053 1.800727 5.403726 3.776448 1.079411 19 H 4.113759 5.157155 5.966771 5.557015 4.081715 11 12 13 14 15 11 C 0.000000 12 H 2.696024 0.000000 13 H 4.588779 2.499176 0.000000 14 H 1.081122 3.776777 5.562766 0.000000 15 O 5.307569 4.718840 4.315801 5.862687 0.000000 16 O 3.161645 2.277286 3.135871 3.989539 2.624856 17 S 3.890098 3.625723 3.848494 4.453607 1.431403 18 H 2.805981 4.938484 5.813555 2.280186 5.857878 19 H 1.080947 2.511432 4.797278 1.805009 5.870062 16 17 18 19 16 O 0.000000 17 S 1.489525 0.000000 18 H 4.809995 4.689973 0.000000 19 H 3.443387 4.467730 3.823486 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 0.595817 0.400913 1.710065 2 6 0 0.136751 1.226972 0.681368 3 6 0 -1.182206 0.918329 0.087465 4 6 0 -1.461042 -0.531814 -0.103110 5 6 0 -0.539112 -1.436639 0.649480 6 6 0 0.213884 -0.945397 1.727912 7 1 0 -1.882870 2.929769 -0.027493 8 1 0 1.338768 0.767052 2.421004 9 1 0 0.476273 2.261494 0.611385 10 6 0 -2.074831 1.879289 -0.185554 11 6 0 -2.383831 -1.013887 -0.944994 12 1 0 -0.714875 -2.511323 0.551942 13 1 0 0.619679 -1.624905 2.470043 14 1 0 -3.037503 -0.385940 -1.534248 15 8 0 2.683199 0.536814 -0.643636 16 8 0 0.754628 -1.243766 -0.639653 17 16 0 1.342674 0.101144 -0.892833 18 1 0 -3.060779 1.684559 -0.579399 19 1 0 -2.556679 -2.069987 -1.097383 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5244549 0.9495448 0.8882231 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 348.5936626405 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to ts\to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990118 -0.136191 -0.017527 0.028473 Ang= -16.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.768990560960E-02 A.U. after 17 cycles NFock= 16 Conv=0.37D-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 -0.000155959 0.004561802 0.001651618 2 6 -0.003945220 -0.000309968 -0.008779816 3 6 0.001927993 -0.000170195 0.000088222 4 6 -0.002270271 -0.000526956 0.000949159 5 6 -0.005403029 -0.002564312 -0.006162029 6 6 -0.000875880 -0.000273289 0.004782996 7 1 0.000038961 0.000006093 0.000032166 8 1 0.000557427 -0.000070582 0.000545144 9 1 0.000037674 0.000532819 0.000004997 10 6 -0.000533537 -0.000673430 -0.001819675 11 6 0.002038879 0.000497267 0.002211267 12 1 -0.001159498 -0.000361016 -0.001053600 13 1 0.000415970 0.000194782 0.000137659 14 1 -0.000009049 -0.000022704 -0.000126776 15 8 -0.000780395 0.000208488 0.001029336 16 8 0.007881206 0.005289890 0.000549156 17 16 0.002269063 -0.006328144 0.005870832 18 1 -0.000020439 -0.000043682 0.000173309 19 1 -0.000013897 0.000053135 -0.000083968 ------------------------------------------------------------------- Cartesian Forces: Max 0.008779816 RMS 0.002690925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020968566 RMS 0.003427199 Search for a saddle point. Step number 12 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16103 0.00176 0.00613 0.00737 0.01036 Eigenvalues --- 0.01679 0.01874 0.01943 0.01975 0.02115 Eigenvalues --- 0.02307 0.02790 0.03311 0.04126 0.04410 Eigenvalues --- 0.04482 0.06565 0.07548 0.08479 0.08544 Eigenvalues --- 0.08699 0.10068 0.10372 0.10771 0.10853 Eigenvalues --- 0.10864 0.13565 0.14287 0.14479 0.15033 Eigenvalues --- 0.17610 0.25058 0.26077 0.26373 0.26885 Eigenvalues --- 0.26960 0.27210 0.27971 0.28115 0.28186 Eigenvalues --- 0.36529 0.37644 0.38345 0.40130 0.45631 Eigenvalues --- 0.51124 0.57400 0.60910 0.70896 0.75327 Eigenvalues --- 0.77069 Eigenvectors required to have negative eigenvalues: R12 A28 D10 D9 D1 1 0.75019 0.21605 0.21588 0.21070 -0.19474 D31 D3 D21 D32 D24 1 0.19443 -0.16602 -0.16570 0.16542 -0.15034 RFO step: Lambda0=2.221983422D-03 Lambda=-5.07262218D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14104073 RMS(Int)= 0.00715789 Iteration 2 RMS(Cart)= 0.01259200 RMS(Int)= 0.00077029 Iteration 3 RMS(Cart)= 0.00011702 RMS(Int)= 0.00076756 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00076756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63976 0.00437 0.00000 0.01329 0.01329 2.65306 R2 2.64477 -0.00291 0.00000 -0.00887 -0.00839 2.63638 R3 2.06272 0.00008 0.00000 0.00036 0.00036 2.06308 R4 2.79502 0.00057 0.00000 0.00015 -0.00015 2.79488 R5 2.06180 -0.00048 0.00000 0.00554 0.00554 2.06734 R6 2.81372 -0.00327 0.00000 -0.00463 -0.00513 2.80858 R7 2.53164 0.00024 0.00000 0.00335 0.00335 2.53499 R8 2.82516 -0.00139 0.00000 -0.01146 -0.01156 2.81360 R9 2.53019 -0.00022 0.00000 0.00312 0.00312 2.53331 R10 2.65326 0.00195 0.00000 -0.00046 0.00000 2.65326 R11 2.06608 -0.00009 0.00000 0.00274 0.00274 2.06882 R12 3.47053 -0.01126 0.00000 0.05099 0.05099 3.52152 R13 2.05030 0.00012 0.00000 0.00048 0.00048 2.05078 R14 2.03998 0.00000 0.00000 -0.00010 -0.00010 2.03988 R15 2.03979 -0.00010 0.00000 -0.00095 -0.00095 2.03884 R16 2.04303 0.00006 0.00000 -0.00030 -0.00030 2.04272 R17 2.04269 0.00008 0.00000 0.00033 0.00033 2.04302 R18 2.70496 0.00105 0.00000 0.01097 0.01097 2.71593 R19 2.81479 0.00594 0.00000 0.01307 0.01307 2.82787 A1 2.08124 -0.00050 0.00000 0.00378 0.00252 2.08376 A2 2.10013 0.00013 0.00000 -0.00618 -0.00556 2.09457 A3 2.09452 0.00015 0.00000 0.00278 0.00346 2.09799 A4 2.05484 0.00142 0.00000 0.03158 0.02952 2.08435 A5 2.10096 -0.00106 0.00000 -0.02507 -0.02409 2.07687 A6 2.03712 -0.00090 0.00000 -0.01118 -0.01003 2.02709 A7 2.00604 -0.00270 0.00000 0.00452 0.00075 2.00679 A8 2.12506 0.00165 0.00000 -0.00728 -0.00611 2.11895 A9 2.15046 0.00113 0.00000 0.00581 0.00698 2.15744 A10 1.99274 0.00067 0.00000 0.01161 0.00845 2.00120 A11 2.16543 -0.00065 0.00000 0.00100 0.00233 2.16776 A12 2.12190 -0.00012 0.00000 -0.01023 -0.00886 2.11304 A13 2.10090 0.00285 0.00000 0.01698 0.01536 2.11626 A14 2.03853 -0.00136 0.00000 -0.00179 -0.00209 2.03645 A15 1.58829 -0.00493 0.00000 -0.03744 -0.03773 1.55056 A16 2.09284 -0.00085 0.00000 0.00259 0.00286 2.09570 A17 1.69573 -0.00305 0.00000 0.02478 0.02529 1.72102 A18 1.72527 0.00622 0.00000 -0.04099 -0.04117 1.68410 A19 2.06363 -0.00322 0.00000 -0.00961 -0.01042 2.05321 A20 2.10496 0.00116 0.00000 0.00616 0.00655 2.11151 A21 2.10232 0.00176 0.00000 0.00633 0.00664 2.10896 A22 2.15279 -0.00004 0.00000 -0.00043 -0.00045 2.15235 A23 2.15742 0.00012 0.00000 0.00407 0.00405 2.16148 A24 1.97295 -0.00008 0.00000 -0.00371 -0.00373 1.96922 A25 2.15351 0.00009 0.00000 0.00471 0.00469 2.15821 A26 2.15390 -0.00003 0.00000 -0.00046 -0.00048 2.15342 A27 1.97573 -0.00006 0.00000 -0.00416 -0.00418 1.97155 A28 2.08546 -0.02097 0.00000 0.00245 0.00245 2.08791 A29 2.23312 -0.00090 0.00000 -0.04455 -0.04455 2.18857 D1 0.53003 0.00285 0.00000 -0.00585 -0.00664 0.52339 D2 -3.06953 0.00137 0.00000 -0.01949 -0.01996 -3.08948 D3 -2.74100 0.00092 0.00000 -0.00224 -0.00263 -2.74363 D4 -0.05737 -0.00056 0.00000 -0.01588 -0.01595 -0.07332 D5 0.08162 -0.00151 0.00000 -0.07063 -0.07065 0.01097 D6 3.05627 -0.00335 0.00000 -0.05066 -0.05022 3.00605 D7 -2.93095 0.00041 0.00000 -0.07356 -0.07398 -3.00494 D8 0.04369 -0.00143 0.00000 -0.05358 -0.05356 -0.00986 D9 -0.69519 -0.00200 0.00000 0.13071 0.13099 -0.56420 D10 2.38696 -0.00053 0.00000 0.18660 0.18683 2.57379 D11 2.88761 -0.00051 0.00000 0.14807 0.14803 3.03564 D12 -0.31343 0.00097 0.00000 0.20396 0.20388 -0.10955 D13 0.26469 0.00007 0.00000 -0.16246 -0.16188 0.10281 D14 -2.79326 0.00138 0.00000 -0.19402 -0.19358 -2.98684 D15 -2.81649 -0.00145 0.00000 -0.21876 -0.21860 -3.03509 D16 0.40876 -0.00014 0.00000 -0.25033 -0.25030 0.15845 D17 0.03981 -0.00077 0.00000 -0.03547 -0.03548 0.00433 D18 -3.09457 -0.00064 0.00000 -0.02292 -0.02294 -3.11751 D19 3.11696 0.00070 0.00000 0.02502 0.02503 -3.14119 D20 -0.01741 0.00083 0.00000 0.03756 0.03757 0.02016 D21 0.32223 0.00159 0.00000 0.09319 0.09346 0.41569 D22 3.12624 0.00346 0.00000 0.15049 0.15084 -3.00610 D23 -1.40390 0.00776 0.00000 0.08480 0.08525 -1.31866 D24 -2.90070 0.00028 0.00000 0.12444 0.12463 -2.77606 D25 -0.09668 0.00216 0.00000 0.18174 0.18201 0.08533 D26 1.65636 0.00646 0.00000 0.11605 0.11642 1.77278 D27 -0.04405 -0.00061 0.00000 0.02278 0.02259 -0.02145 D28 3.10770 -0.00073 0.00000 0.01139 0.01120 3.11890 D29 -3.09605 0.00077 0.00000 -0.01207 -0.01188 -3.10793 D30 0.05570 0.00064 0.00000 -0.02346 -0.02328 0.03243 D31 -0.52013 -0.00068 0.00000 0.02887 0.02961 -0.49051 D32 2.78815 0.00122 0.00000 0.00894 0.00922 2.79737 D33 2.96950 -0.00255 0.00000 -0.02949 -0.02885 2.94065 D34 -0.00541 -0.00065 0.00000 -0.04942 -0.04924 -0.05465 D35 1.14485 -0.00778 0.00000 0.00290 0.00341 1.14826 D36 -1.83006 -0.00588 0.00000 -0.01703 -0.01698 -1.84704 D37 1.09688 0.00170 0.00000 0.15426 0.15279 1.24967 D38 -1.01128 -0.00012 0.00000 0.14057 0.14123 -0.87005 D39 -3.13853 0.00004 0.00000 0.14143 0.14223 -2.99630 D40 1.96997 -0.00150 0.00000 -0.07677 -0.07677 1.89321 Item Value Threshold Converged? Maximum Force 0.020969 0.000450 NO RMS Force 0.003427 0.000300 NO Maximum Displacement 0.414348 0.001800 NO RMS Displacement 0.145686 0.001200 NO Predicted change in Energy=-2.640648D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.389842 0.366667 1.827517 2 6 0 -0.070557 -0.831335 1.168817 3 6 0 1.144318 -0.896662 0.327860 4 6 0 1.505921 0.374351 -0.352338 5 6 0 0.667518 1.543864 0.029928 6 6 0 -0.011691 1.582868 1.258135 7 1 0 1.584485 -2.950952 0.704390 8 1 0 -1.028748 0.349631 2.712613 9 1 0 -0.412942 -1.778691 1.595556 10 6 0 1.851688 -2.030183 0.208391 11 6 0 2.462313 0.484169 -1.285281 12 1 0 0.816589 2.464125 -0.544024 13 1 0 -0.350914 2.525001 1.676497 14 1 0 3.074292 -0.343174 -1.616138 15 8 0 -2.800581 -0.384646 -0.096062 16 8 0 -0.705436 0.856858 -1.026328 17 16 0 -1.445924 -0.362938 -0.575644 18 1 0 2.754347 -2.116359 -0.376267 19 1 0 2.700750 1.411990 -1.786399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403937 0.000000 3 C 2.489702 1.478985 0.000000 4 C 2.888900 2.500575 1.486237 0.000000 5 C 2.394813 2.735579 2.504450 1.488894 0.000000 6 C 1.395112 2.416571 2.889608 2.521365 1.404044 7 H 4.020694 2.729035 2.134392 3.490056 4.636712 8 H 1.091735 2.167052 3.458686 3.977320 3.391210 9 H 2.157986 1.093992 2.193191 3.480218 3.828571 10 C 3.659360 2.460626 1.341460 2.493142 3.769340 11 C 4.223518 3.764118 2.499206 1.340571 2.464552 12 H 3.388069 3.818496 3.487475 2.208863 1.094771 13 H 2.163961 3.406073 3.970179 3.491318 2.170489 14 H 4.935874 4.228989 2.794687 2.138181 3.473184 15 O 3.174318 3.041789 4.000513 4.380378 3.970231 16 O 2.912785 2.841079 2.886217 2.361604 1.863506 17 S 2.724485 2.270281 2.794734 3.050713 2.910197 18 H 4.572527 3.466793 2.139077 2.786177 4.232858 19 H 4.868762 4.630977 3.496061 2.135612 2.729554 6 7 8 9 10 6 C 0.000000 7 H 4.838381 0.000000 8 H 2.161199 4.664310 0.000000 9 H 3.402195 2.481549 2.481288 0.000000 10 C 4.198605 1.079457 4.497950 2.667588 0.000000 11 C 3.714405 4.065641 5.309309 4.656915 2.987623 12 H 2.170355 5.609926 4.299074 4.908262 4.672940 13 H 1.085226 5.888703 2.503044 4.304901 5.268443 14 H 4.636202 3.795376 6.004414 4.953431 2.769416 15 O 3.671903 5.143486 3.401061 3.241258 4.944097 16 O 2.495424 4.768494 3.787015 3.729068 4.049497 17 S 3.034128 4.185652 3.390343 2.790254 3.777389 18 H 4.899644 1.798038 5.471206 3.746174 1.078909 19 H 4.081142 5.146391 5.939601 5.595814 4.068003 11 12 13 14 15 11 C 0.000000 12 H 2.679197 0.000000 13 H 4.566330 2.509478 0.000000 14 H 1.080963 3.758668 5.549766 0.000000 15 O 5.465084 4.626023 4.196295 6.068482 0.000000 16 O 3.200092 2.265499 3.195880 4.009276 2.606983 17 S 4.061465 3.621084 3.822484 4.638466 1.437207 18 H 2.770260 4.976333 5.949681 2.187197 5.825339 19 H 1.081120 2.490090 4.747956 1.802532 6.029078 16 17 18 19 16 O 0.000000 17 S 1.496442 0.000000 18 H 4.607895 4.555932 0.000000 19 H 3.533834 4.670246 3.800078 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 0.621988 0.001633 1.761805 2 6 0 0.160974 1.043039 0.940843 3 6 0 -1.143798 0.906622 0.257939 4 6 0 -1.506906 -0.481278 -0.130376 5 6 0 -0.564286 -1.528048 0.351855 6 6 0 0.251975 -1.312298 1.473688 7 1 0 -1.655727 2.978146 0.306346 8 1 0 1.355828 0.206730 2.543662 9 1 0 0.494709 2.065078 1.143017 10 6 0 -1.924348 1.971909 0.022523 11 6 0 -2.555740 -0.797680 -0.903012 12 1 0 -0.724687 -2.544189 -0.022646 13 1 0 0.690540 -2.146810 2.011243 14 1 0 -3.248197 -0.069151 -1.300794 15 8 0 2.749700 0.464601 -0.547913 16 8 0 0.637028 -1.002658 -0.972329 17 16 0 1.352621 0.305438 -0.845242 18 1 0 -2.891378 1.915020 -0.452516 19 1 0 -2.796010 -1.810777 -1.194088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5495718 0.9395121 0.8759089 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 348.2367344931 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to ts\to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995221 -0.095372 -0.009228 0.018842 Ang= -11.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.699850487518E-02 A.U. after 17 cycles NFock= 16 Conv=0.57D-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 0.000332040 -0.002803523 -0.000062167 2 6 -0.006535028 0.002005245 -0.002235626 3 6 -0.000900829 -0.001746095 -0.000160578 4 6 0.003590194 -0.000742385 0.001700748 5 6 -0.009511355 -0.000285775 -0.009505622 6 6 0.002679529 0.000325201 0.000442996 7 1 0.000055664 0.000051335 0.000062515 8 1 0.000096142 -0.000109612 -0.000013537 9 1 -0.000463311 0.001094125 -0.001487165 10 6 -0.000251667 0.000626329 0.000195526 11 6 0.000429830 0.000408739 0.001477957 12 1 0.000296511 0.000022999 0.000752424 13 1 0.000757588 0.000103905 -0.000060421 14 1 -0.000017932 -0.000109527 0.000327045 15 8 0.004923236 -0.000884535 0.002029504 16 8 0.003112764 0.002925316 0.004915715 17 16 0.001576365 -0.001063767 0.001837116 18 1 -0.000102350 0.000189274 -0.000257887 19 1 -0.000067391 -0.000007249 0.000041456 ------------------------------------------------------------------- Cartesian Forces: Max 0.009511355 RMS 0.002495656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025920125 RMS 0.004030342 Search for a saddle point. Step number 13 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 7 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15883 0.00005 0.00656 0.00941 0.01061 Eigenvalues --- 0.01700 0.01855 0.01942 0.01989 0.02177 Eigenvalues --- 0.02378 0.02744 0.03533 0.04126 0.04416 Eigenvalues --- 0.04482 0.06573 0.07616 0.08534 0.08565 Eigenvalues --- 0.08788 0.10066 0.10396 0.10775 0.10859 Eigenvalues --- 0.10867 0.13661 0.14602 0.14800 0.15170 Eigenvalues --- 0.17650 0.25444 0.26135 0.26393 0.26885 Eigenvalues --- 0.26963 0.27277 0.27972 0.28119 0.28234 Eigenvalues --- 0.36887 0.37590 0.38547 0.40994 0.46658 Eigenvalues --- 0.51417 0.58026 0.61150 0.71369 0.75366 Eigenvalues --- 0.77104 Eigenvectors required to have negative eigenvalues: R12 A28 D21 D31 D1 1 0.78011 0.21715 -0.18337 0.17545 -0.14995 D32 D3 R19 D24 D9 1 0.14570 -0.14529 -0.13907 -0.13156 0.12972 RFO step: Lambda0=2.438191205D-03 Lambda=-4.75795316D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12718430 RMS(Int)= 0.00506811 Iteration 2 RMS(Cart)= 0.00614987 RMS(Int)= 0.00032570 Iteration 3 RMS(Cart)= 0.00003032 RMS(Int)= 0.00032540 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65306 -0.00281 0.00000 -0.01359 -0.01330 2.63976 R2 2.63638 0.00016 0.00000 0.01850 0.01873 2.65511 R3 2.06308 -0.00007 0.00000 -0.00010 -0.00010 2.06298 R4 2.79488 0.00115 0.00000 0.00130 0.00135 2.79622 R5 2.06734 -0.00138 0.00000 -0.00174 -0.00174 2.06560 R6 2.80858 0.00070 0.00000 0.00470 0.00447 2.81305 R7 2.53499 -0.00089 0.00000 -0.00015 -0.00015 2.53484 R8 2.81360 0.00064 0.00000 -0.00522 -0.00546 2.80814 R9 2.53331 -0.00102 0.00000 -0.00056 -0.00056 2.53275 R10 2.65326 -0.00100 0.00000 -0.01658 -0.01666 2.63660 R11 2.06882 -0.00033 0.00000 -0.00601 -0.00601 2.06281 R12 3.52152 -0.01242 0.00000 0.14076 0.14076 3.66227 R13 2.05078 -0.00017 0.00000 0.00171 0.00171 2.05249 R14 2.03988 -0.00003 0.00000 -0.00009 -0.00009 2.03979 R15 2.03884 0.00004 0.00000 0.00077 0.00077 2.03961 R16 2.04272 -0.00003 0.00000 0.00031 0.00031 2.04304 R17 2.04302 -0.00004 0.00000 -0.00051 -0.00051 2.04251 R18 2.71593 -0.00395 0.00000 -0.00901 -0.00901 2.70691 R19 2.82787 -0.00046 0.00000 -0.02863 -0.02863 2.79924 A1 2.08376 -0.00031 0.00000 -0.00366 -0.00377 2.07999 A2 2.09457 -0.00008 0.00000 0.00638 0.00628 2.10085 A3 2.09799 0.00016 0.00000 -0.00562 -0.00568 2.09230 A4 2.08435 -0.00057 0.00000 0.00541 0.00451 2.08886 A5 2.07687 0.00006 0.00000 0.01005 0.00969 2.08656 A6 2.02709 0.00003 0.00000 0.00736 0.00717 2.03426 A7 2.00679 0.00039 0.00000 0.00408 0.00302 2.00981 A8 2.11895 0.00033 0.00000 -0.00121 -0.00074 2.11821 A9 2.15744 -0.00072 0.00000 -0.00281 -0.00235 2.15509 A10 2.00120 -0.00166 0.00000 0.00628 0.00450 2.00570 A11 2.16776 0.00043 0.00000 0.00011 0.00029 2.16806 A12 2.11304 0.00116 0.00000 -0.00381 -0.00362 2.10942 A13 2.11626 0.00011 0.00000 -0.01931 -0.01979 2.09647 A14 2.03645 0.00187 0.00000 0.01582 0.01611 2.05255 A15 1.55056 -0.00343 0.00000 0.03732 0.03687 1.58743 A16 2.09570 -0.00172 0.00000 0.01083 0.01071 2.10640 A17 1.72102 -0.00495 0.00000 -0.04855 -0.04846 1.67256 A18 1.68410 0.00787 0.00000 -0.01310 -0.01326 1.67084 A19 2.05321 0.00027 0.00000 0.00882 0.00841 2.06162 A20 2.11151 -0.00031 0.00000 -0.01044 -0.01025 2.10126 A21 2.10896 -0.00028 0.00000 -0.00056 -0.00043 2.10852 A22 2.15235 0.00017 0.00000 0.00176 0.00176 2.15411 A23 2.16148 -0.00034 0.00000 -0.00203 -0.00203 2.15944 A24 1.96922 0.00018 0.00000 0.00029 0.00029 1.96951 A25 2.15821 -0.00034 0.00000 -0.00171 -0.00171 2.15650 A26 2.15342 0.00010 0.00000 0.00079 0.00079 2.15422 A27 1.97155 0.00024 0.00000 0.00092 0.00092 1.97247 A28 2.08791 -0.02592 0.00000 0.03357 0.03357 2.12148 A29 2.18857 0.00394 0.00000 0.04507 0.04507 2.23364 D1 0.52339 0.00256 0.00000 -0.00854 -0.00886 0.51453 D2 -3.08948 0.00148 0.00000 0.04657 0.04635 -3.04313 D3 -2.74363 0.00053 0.00000 -0.03528 -0.03544 -2.77907 D4 -0.07332 -0.00055 0.00000 0.01984 0.01977 -0.05355 D5 0.01097 -0.00090 0.00000 -0.01212 -0.01200 -0.00102 D6 3.00605 -0.00335 0.00000 -0.02877 -0.02847 2.97757 D7 -3.00494 0.00115 0.00000 0.01379 0.01358 -2.99136 D8 -0.00986 -0.00130 0.00000 -0.00286 -0.00290 -0.01277 D9 -0.56420 -0.00234 0.00000 0.06997 0.06972 -0.49448 D10 2.57379 -0.00126 0.00000 0.08656 0.08636 2.66015 D11 3.03564 -0.00130 0.00000 0.01565 0.01543 3.05107 D12 -0.10955 -0.00022 0.00000 0.03225 0.03207 -0.07749 D13 0.10281 0.00023 0.00000 -0.10282 -0.10295 -0.00014 D14 -2.98684 0.00181 0.00000 -0.15921 -0.15940 3.13695 D15 -3.03509 -0.00088 0.00000 -0.11983 -0.11999 3.12811 D16 0.15845 0.00071 0.00000 -0.17622 -0.17644 -0.01799 D17 0.00433 -0.00067 0.00000 -0.02148 -0.02148 -0.01715 D18 -3.11751 -0.00077 0.00000 -0.02308 -0.02308 -3.14059 D19 -3.14119 0.00051 0.00000 -0.00340 -0.00340 3.13859 D20 0.02016 0.00041 0.00000 -0.00501 -0.00501 0.01515 D21 0.41569 0.00140 0.00000 0.08415 0.08397 0.49966 D22 -3.00610 0.00214 0.00000 0.11505 0.11499 -2.89111 D23 -1.31866 0.00930 0.00000 0.11978 0.12006 -1.19860 D24 -2.77606 -0.00015 0.00000 0.13872 0.13847 -2.63760 D25 0.08533 0.00058 0.00000 0.16961 0.16949 0.25482 D26 1.77278 0.00775 0.00000 0.17434 0.17456 1.94734 D27 -0.02145 -0.00105 0.00000 0.01024 0.01012 -0.01133 D28 3.11890 -0.00090 0.00000 0.01092 0.01080 3.12970 D29 -3.10793 0.00071 0.00000 -0.04988 -0.04976 3.12550 D30 0.03243 0.00087 0.00000 -0.04920 -0.04908 -0.01665 D31 -0.49051 -0.00155 0.00000 -0.02463 -0.02447 -0.51498 D32 2.79737 0.00089 0.00000 -0.00714 -0.00706 2.79031 D33 2.94065 -0.00289 0.00000 -0.05712 -0.05710 2.88355 D34 -0.05465 -0.00045 0.00000 -0.03963 -0.03969 -0.09434 D35 1.14826 -0.00866 0.00000 -0.01414 -0.01379 1.13447 D36 -1.84704 -0.00622 0.00000 0.00335 0.00362 -1.84342 D37 1.24967 -0.00559 0.00000 -0.16026 -0.16076 1.08892 D38 -0.87005 -0.00479 0.00000 -0.14350 -0.14258 -1.01262 D39 -2.99630 -0.00384 0.00000 -0.14041 -0.14083 -3.13713 D40 1.89321 -0.00748 0.00000 0.02020 0.02020 1.91340 Item Value Threshold Converged? Maximum Force 0.025920 0.000450 NO RMS Force 0.004030 0.000300 NO Maximum Displacement 0.566868 0.001800 NO RMS Displacement 0.125409 0.001200 NO Predicted change in Energy=-1.870634D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350261 0.422449 1.837641 2 6 0 -0.065153 -0.783969 1.193746 3 6 0 1.113020 -0.878866 0.303572 4 6 0 1.515789 0.395987 -0.351004 5 6 0 0.670833 1.569580 -0.009039 6 6 0 0.023951 1.630562 1.225665 7 1 0 1.454616 -2.968162 0.582076 8 1 0 -0.979182 0.436702 2.729842 9 1 0 -0.434294 -1.721545 1.617402 10 6 0 1.745808 -2.044795 0.104866 11 6 0 2.556862 0.518371 -1.186184 12 1 0 0.766476 2.460508 -0.632472 13 1 0 -0.318536 2.579521 1.627988 14 1 0 3.208313 -0.302019 -1.453410 15 8 0 -2.731582 -0.684620 0.012939 16 8 0 -0.827331 0.814433 -0.979125 17 16 0 -1.443315 -0.470906 -0.575764 18 1 0 2.607984 -2.157333 -0.534595 19 1 0 2.831589 1.448687 -1.662919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396900 0.000000 3 C 2.487564 1.479698 0.000000 4 C 2.876284 2.505579 1.488604 0.000000 5 C 2.401826 2.743640 2.507617 1.486006 0.000000 6 C 1.405022 2.416385 2.886789 2.497126 1.395230 7 H 4.041072 2.730300 2.135278 3.491687 4.642718 8 H 1.091681 2.164503 3.463352 3.964612 3.392260 9 H 2.156914 1.093069 2.197826 3.487319 3.833813 10 C 3.671962 2.460676 1.341378 2.493620 3.772566 11 C 4.195722 3.772946 2.501264 1.340274 2.459231 12 H 3.391496 3.814879 3.485353 2.214258 1.091590 13 H 2.167469 3.400857 3.970374 3.471164 2.163027 14 H 4.900950 4.237368 2.794636 2.137089 3.468126 15 O 3.197785 2.917879 3.860461 4.397764 4.081462 16 O 2.883646 2.803064 2.877070 2.461675 1.937991 17 S 2.795957 2.264620 2.733955 3.091653 2.992388 18 H 4.586282 3.466836 2.138205 2.783170 4.233042 19 H 4.840584 4.640733 3.498295 2.135563 2.723748 6 7 8 9 10 6 C 0.000000 7 H 4.858937 0.000000 8 H 2.166594 4.704185 0.000000 9 H 3.405888 2.488761 2.488465 0.000000 10 C 4.210609 1.079412 4.524809 2.673032 0.000000 11 C 3.670098 4.061724 5.276887 4.671652 2.982354 12 H 2.166293 5.605276 4.295144 4.898301 4.669101 13 H 1.086133 5.917329 2.498441 4.302637 5.288262 14 H 4.588297 3.785099 5.964932 4.971270 2.757609 15 O 3.797859 4.802367 3.421963 2.987816 4.680336 16 O 2.500369 4.685366 3.731242 3.650700 3.996406 17 S 3.132760 3.996859 3.459220 2.718860 3.620896 18 H 4.911607 1.798515 5.500302 3.751860 1.079315 19 H 4.032347 5.142433 5.902748 5.610426 4.063053 11 12 13 14 15 11 C 0.000000 12 H 2.698884 0.000000 13 H 4.520599 2.510198 0.000000 14 H 1.081128 3.777309 5.498814 0.000000 15 O 5.554523 4.748136 4.368729 6.130164 0.000000 16 O 3.403423 2.317316 3.189270 4.214004 2.618687 17 S 4.165657 3.671455 3.927691 4.736711 1.432437 18 H 2.754373 4.972442 5.973196 2.155645 5.565936 19 H 1.080851 2.519979 4.693841 1.802994 6.189376 16 17 18 19 16 O 0.000000 17 S 1.481294 0.000000 18 H 4.564032 4.388480 0.000000 19 H 3.775917 4.810567 3.785036 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 0.563636 -0.506490 1.720700 2 6 0 0.261208 0.729017 1.143301 3 6 0 -1.015084 0.904960 0.415545 4 6 0 -1.564364 -0.330917 -0.206422 5 6 0 -0.744602 -1.553097 -0.000316 6 6 0 0.051583 -1.678253 1.138583 7 1 0 -1.208997 3.000397 0.777419 8 1 0 1.300434 -0.575070 2.523316 9 1 0 0.729971 1.635882 1.534014 10 6 0 -1.606710 2.105316 0.323784 11 6 0 -2.709103 -0.380084 -0.901757 12 1 0 -0.965766 -2.421504 -0.623632 13 1 0 0.393163 -2.653134 1.474166 14 1 0 -3.345977 0.477991 -1.065882 15 8 0 2.744924 0.530417 -0.375162 16 8 0 0.653631 -0.846877 -1.141372 17 16 0 1.382317 0.395660 -0.795898 18 1 0 -2.536911 2.276780 -0.196069 19 1 0 -3.090810 -1.282922 -1.357195 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5343784 0.9516015 0.8647363 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 347.9203653815 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to ts\to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993218 -0.108138 0.001449 0.042692 Ang= -13.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.730487168960E-02 A.U. after 17 cycles NFock= 16 Conv=0.33D-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 -0.000706402 -0.003735584 -0.003135847 2 6 0.000207742 -0.000617723 0.000632167 3 6 -0.000751024 -0.001051392 -0.000480371 4 6 0.001094765 -0.000744800 0.001093961 5 6 -0.007691770 -0.001156714 0.000089856 6 6 0.001847320 0.001460521 -0.000724138 7 1 -0.000000585 0.000118595 0.000061813 8 1 0.000404715 -0.000131497 -0.000058540 9 1 0.000973433 0.000343643 0.000678398 10 6 0.000596290 0.000486426 0.000104311 11 6 -0.000530244 0.000002408 0.000372293 12 1 0.000695668 -0.000014904 -0.000011731 13 1 0.000338456 -0.000106763 0.000019915 14 1 0.000036948 -0.000105607 0.000151428 15 8 -0.000292790 0.000113718 -0.001083988 16 8 0.001213360 -0.000722045 -0.003560028 17 16 0.002643327 0.005729022 0.005790971 18 1 -0.000110736 0.000050093 0.000024181 19 1 0.000031529 0.000082604 0.000035347 ------------------------------------------------------------------- Cartesian Forces: Max 0.007691770 RMS 0.001822126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011105742 RMS 0.001906685 Search for a saddle point. Step number 14 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 6 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15641 -0.00030 0.00499 0.00864 0.01072 Eigenvalues --- 0.01700 0.01781 0.01910 0.01969 0.02049 Eigenvalues --- 0.02304 0.02747 0.03955 0.04391 0.04455 Eigenvalues --- 0.04818 0.06664 0.07548 0.08533 0.08567 Eigenvalues --- 0.08792 0.10116 0.10469 0.10770 0.10847 Eigenvalues --- 0.10899 0.13646 0.14733 0.14925 0.15281 Eigenvalues --- 0.17664 0.25625 0.26212 0.26386 0.26885 Eigenvalues --- 0.26964 0.27293 0.27973 0.28123 0.28284 Eigenvalues --- 0.36187 0.37316 0.38520 0.40500 0.46013 Eigenvalues --- 0.51415 0.57982 0.61149 0.71399 0.75383 Eigenvalues --- 0.77114 Eigenvectors required to have negative eigenvalues: R12 D1 D9 A28 D3 1 0.75138 -0.20260 0.19091 0.19015 -0.18622 D31 D21 D10 R19 D32 1 0.17421 -0.17130 0.15449 -0.14742 0.14642 RFO step: Lambda0=1.154733975D-04 Lambda=-3.21746603D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.914 Iteration 1 RMS(Cart)= 0.12701424 RMS(Int)= 0.02668120 Iteration 2 RMS(Cart)= 0.04149285 RMS(Int)= 0.00162350 Iteration 3 RMS(Cart)= 0.00116926 RMS(Int)= 0.00147796 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00147796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63976 -0.00113 0.00000 -0.01844 -0.01816 2.62160 R2 2.65511 0.00330 0.00000 0.02714 0.02735 2.68246 R3 2.06298 -0.00028 0.00000 -0.00009 -0.00009 2.06288 R4 2.79622 -0.00168 0.00000 -0.00222 -0.00265 2.79357 R5 2.06560 -0.00036 0.00000 -0.00344 -0.00344 2.06216 R6 2.81305 -0.00052 0.00000 0.00086 0.00054 2.81359 R7 2.53484 -0.00037 0.00000 0.00056 0.00056 2.53539 R8 2.80814 0.00181 0.00000 0.00726 0.00760 2.81575 R9 2.53275 -0.00071 0.00000 -0.00111 -0.00111 2.53164 R10 2.63660 -0.00206 0.00000 -0.02048 -0.02054 2.61606 R11 2.06281 0.00006 0.00000 -0.00274 -0.00274 2.06006 R12 3.66227 -0.00532 0.00000 0.01046 0.01046 3.67273 R13 2.05249 -0.00019 0.00000 -0.00210 -0.00210 2.05040 R14 2.03979 -0.00007 0.00000 -0.00030 -0.00030 2.03949 R15 2.03961 -0.00011 0.00000 -0.00034 -0.00034 2.03927 R16 2.04304 0.00006 0.00000 0.00102 0.00102 2.04405 R17 2.04251 0.00006 0.00000 0.00003 0.00003 2.04254 R18 2.70691 -0.00020 0.00000 -0.01880 -0.01880 2.68812 R19 2.79924 -0.00477 0.00000 -0.04204 -0.04204 2.75720 A1 2.07999 0.00263 0.00000 0.02547 0.02510 2.10509 A2 2.10085 -0.00128 0.00000 -0.00034 -0.00038 2.10047 A3 2.09230 -0.00115 0.00000 -0.02051 -0.02054 2.07176 A4 2.08886 -0.00114 0.00000 -0.01160 -0.01440 2.07446 A5 2.08656 0.00046 0.00000 0.01961 0.02000 2.10656 A6 2.03426 0.00044 0.00000 0.00693 0.00821 2.04247 A7 2.00981 -0.00074 0.00000 0.00392 -0.00001 2.00980 A8 2.11821 0.00094 0.00000 0.00068 0.00029 2.11849 A9 2.15509 -0.00020 0.00000 -0.00343 -0.00344 2.15165 A10 2.00570 0.00259 0.00000 0.02509 0.01846 2.02415 A11 2.16806 -0.00138 0.00000 -0.00375 -0.00750 2.16055 A12 2.10942 -0.00121 0.00000 -0.02203 -0.02502 2.08440 A13 2.09647 -0.00185 0.00000 -0.05871 -0.06009 2.03638 A14 2.05255 -0.00094 0.00000 0.01528 0.01575 2.06830 A15 1.58743 0.00313 0.00000 0.06679 0.06890 1.65633 A16 2.10640 0.00263 0.00000 0.05238 0.05312 2.15952 A17 1.67256 -0.00228 0.00000 0.07522 0.07746 1.75002 A18 1.67084 -0.00024 0.00000 -0.18116 -0.18080 1.49003 A19 2.06162 -0.00154 0.00000 0.00406 0.00303 2.06465 A20 2.10126 0.00103 0.00000 -0.00425 -0.00439 2.09687 A21 2.10852 0.00054 0.00000 0.00823 0.00802 2.11654 A22 2.15411 -0.00008 0.00000 -0.00135 -0.00142 2.15269 A23 2.15944 -0.00001 0.00000 0.00089 0.00082 2.16026 A24 1.96951 0.00009 0.00000 0.00079 0.00072 1.97023 A25 2.15650 -0.00016 0.00000 -0.00020 -0.00022 2.15627 A26 2.15422 0.00005 0.00000 0.00128 0.00125 2.15547 A27 1.97247 0.00011 0.00000 -0.00109 -0.00111 1.97136 A28 2.12148 -0.01111 0.00000 -0.14504 -0.14504 1.97644 A29 2.23364 -0.00051 0.00000 0.07087 0.07087 2.30451 D1 0.51453 -0.00064 0.00000 -0.03279 -0.03375 0.48078 D2 -3.04313 -0.00119 0.00000 0.00909 0.00732 -3.03581 D3 -2.77907 0.00076 0.00000 0.00020 0.00058 -2.77849 D4 -0.05355 0.00021 0.00000 0.04208 0.04165 -0.01190 D5 -0.00102 0.00138 0.00000 -0.00733 -0.00633 -0.00735 D6 2.97757 0.00163 0.00000 0.04864 0.04938 3.02696 D7 -2.99136 0.00001 0.00000 -0.04191 -0.04181 -3.03317 D8 -0.01277 0.00026 0.00000 0.01405 0.01390 0.00114 D9 -0.49448 0.00032 0.00000 0.14517 0.14311 -0.35137 D10 2.66015 0.00003 0.00000 0.04867 0.04633 2.70648 D11 3.05107 0.00084 0.00000 0.10138 0.10052 -3.13159 D12 -0.07749 0.00055 0.00000 0.00488 0.00374 -0.07375 D13 -0.00014 0.00052 0.00000 -0.19548 -0.19668 -0.19681 D14 3.13695 0.00034 0.00000 -0.37083 -0.37324 2.76371 D15 3.12811 0.00083 0.00000 -0.09666 -0.09780 3.03031 D16 -0.01799 0.00064 0.00000 -0.27201 -0.27436 -0.29236 D17 -0.01715 0.00009 0.00000 0.04091 0.04094 0.02379 D18 -3.14059 0.00012 0.00000 0.01731 0.01734 -3.12325 D19 3.13859 -0.00022 0.00000 -0.06387 -0.06390 3.07469 D20 0.01515 -0.00019 0.00000 -0.08747 -0.08750 -0.07235 D21 0.49966 0.00004 0.00000 0.15883 0.15708 0.65673 D22 -2.89111 -0.00029 0.00000 0.20615 0.20607 -2.68505 D23 -1.19860 0.00101 0.00000 0.03775 0.03876 -1.15984 D24 -2.63760 0.00023 0.00000 0.32770 0.32542 -2.31217 D25 0.25482 -0.00011 0.00000 0.37501 0.37441 0.62923 D26 1.94734 0.00120 0.00000 0.20661 0.20710 2.15444 D27 -0.01133 0.00000 0.00000 0.07173 0.07026 0.05893 D28 3.12970 0.00015 0.00000 0.05761 0.05613 -3.09735 D29 3.12550 -0.00019 0.00000 -0.11341 -0.11194 3.01356 D30 -0.01665 -0.00004 0.00000 -0.12753 -0.12606 -0.14272 D31 -0.51498 -0.00019 0.00000 -0.04876 -0.04663 -0.56162 D32 2.79031 -0.00048 0.00000 -0.10375 -0.10179 2.68852 D33 2.88355 0.00070 0.00000 -0.09154 -0.09188 2.79168 D34 -0.09434 0.00041 0.00000 -0.14654 -0.14703 -0.24137 D35 1.13447 0.00185 0.00000 0.06476 0.06403 1.19850 D36 -1.84342 0.00155 0.00000 0.00977 0.00887 -1.83455 D37 1.08892 0.00335 0.00000 0.02715 0.03070 1.11961 D38 -1.01262 0.00499 0.00000 0.07183 0.06822 -0.94440 D39 -3.13713 0.00277 0.00000 0.03769 0.03774 -3.09939 D40 1.91340 0.00234 0.00000 0.14429 0.14429 2.05770 Item Value Threshold Converged? Maximum Force 0.011106 0.000450 NO RMS Force 0.001907 0.000300 NO Maximum Displacement 0.626638 0.001800 NO RMS Displacement 0.162873 0.001200 NO Predicted change in Energy=-2.814985D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.259728 0.429161 1.837954 2 6 0 -0.018671 -0.803470 1.248816 3 6 0 1.052166 -0.912765 0.235543 4 6 0 1.458709 0.372453 -0.396700 5 6 0 0.573781 1.540692 -0.127798 6 6 0 0.034194 1.631965 1.143803 7 1 0 1.413382 -3.000489 0.495271 8 1 0 -0.778918 0.490352 2.796263 9 1 0 -0.333747 -1.726235 1.738766 10 6 0 1.668114 -2.079775 -0.006907 11 6 0 2.640360 0.566298 -0.997436 12 1 0 0.545190 2.350454 -0.857092 13 1 0 -0.254460 2.589000 1.565747 14 1 0 3.382295 -0.210917 -1.121807 15 8 0 -2.755069 -0.708906 0.050488 16 8 0 -0.948670 0.822885 -1.099489 17 16 0 -1.484456 -0.399009 -0.508961 18 1 0 2.464601 -2.199886 -0.725042 19 1 0 2.946512 1.512774 -1.420195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387289 0.000000 3 C 2.467702 1.478296 0.000000 4 C 2.819560 2.504629 1.488889 0.000000 5 C 2.407160 2.782294 2.525929 1.490030 0.000000 6 C 1.419498 2.438271 2.887360 2.447195 1.384360 7 H 4.045318 2.728644 2.134603 3.489183 4.659986 8 H 1.091631 2.155584 3.446577 3.900755 3.388679 9 H 2.158947 1.091247 2.200493 3.489643 3.870463 10 C 3.662628 2.459886 1.341673 2.491828 3.784172 11 C 4.058171 3.740636 2.496042 1.339686 2.444680 12 H 3.406249 3.834060 3.478429 2.226874 1.090138 13 H 2.176931 3.415391 3.967250 3.420414 2.157088 14 H 4.736478 4.187785 2.786484 2.136887 3.456001 15 O 3.273676 2.988779 3.817177 4.373241 4.021656 16 O 3.042734 3.004074 2.966164 2.547994 1.943524 17 S 2.773777 2.324197 2.693080 3.044664 2.853781 18 H 4.571959 3.465939 2.138780 2.781466 4.233653 19 H 4.697843 4.613124 3.494747 2.135751 2.702022 6 7 8 9 10 6 C 0.000000 7 H 4.876718 0.000000 8 H 2.166808 4.720881 0.000000 9 H 3.430287 2.494486 2.495944 0.000000 10 C 4.215547 1.079252 4.522309 2.679517 0.000000 11 C 3.537322 4.056553 5.107777 4.646270 2.987995 12 H 2.186532 5.587059 4.308160 4.912270 4.648730 13 H 1.085023 5.930430 2.488684 4.319431 5.288382 14 H 4.442857 3.777999 5.758364 4.928290 2.770208 15 O 3.801973 4.777569 3.589244 3.122185 4.631104 16 O 2.579339 4.768724 3.913601 3.864173 4.057921 17 S 3.027009 4.021647 3.494747 2.852707 3.607732 18 H 4.907396 1.798664 5.491574 3.758384 1.079137 19 H 3.881995 5.137027 5.718627 5.588409 4.066705 11 12 13 14 15 11 C 0.000000 12 H 2.755475 0.000000 13 H 4.363623 2.562517 0.000000 14 H 1.081666 3.831431 5.318691 0.000000 15 O 5.642246 4.590761 4.407407 6.268134 0.000000 16 O 3.599636 2.150311 3.271784 4.452696 2.632852 17 S 4.264333 3.435142 3.839987 4.908791 1.422490 18 H 2.785115 4.940361 5.964431 2.226114 5.483559 19 H 1.080866 2.604831 4.507808 1.802790 6.293393 16 17 18 19 16 O 0.000000 17 S 1.459045 0.000000 18 H 4.574688 4.345676 0.000000 19 H 3.968783 4.911084 3.807797 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 0.413071 -0.372334 1.782950 2 6 0 0.168506 0.842795 1.159875 3 6 0 -0.996185 0.960011 0.257038 4 6 0 -1.524990 -0.330395 -0.264506 5 6 0 -0.671259 -1.528594 -0.028599 6 6 0 -0.006540 -1.589063 1.184226 7 1 0 -1.232282 3.073059 0.446285 8 1 0 1.026177 -0.416045 2.685086 9 1 0 0.574975 1.769750 1.567744 10 6 0 -1.579984 2.144527 0.020002 11 6 0 -2.770562 -0.491167 -0.730833 12 1 0 -0.756130 -2.371182 -0.715070 13 1 0 0.280470 -2.539282 1.622385 14 1 0 -3.485047 0.316249 -0.817963 15 8 0 2.757533 0.554800 -0.305322 16 8 0 0.772629 -0.934113 -1.185779 17 16 0 1.422576 0.284649 -0.715671 18 1 0 -2.440790 2.272060 -0.618188 19 1 0 -3.162233 -1.439166 -1.071660 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5452039 0.9502084 0.8560926 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 347.3047736946 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to ts\to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999195 0.036080 0.017537 -0.001019 Ang= 4.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.113762466695E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 1.0003 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 0.000094191 -0.001057100 -0.000319335 2 6 0.004405669 0.008794829 0.000632402 3 6 0.003400357 -0.001217211 0.002057621 4 6 0.004475728 0.002141955 0.003117386 5 6 -0.001843180 -0.002032798 -0.003121572 6 6 -0.000284823 0.000343831 0.002210091 7 1 -0.000168121 -0.000128325 -0.000075763 8 1 -0.001086971 -0.000048129 -0.000580736 9 1 -0.001357367 0.000965904 -0.001550223 10 6 -0.001642345 0.000178284 -0.002178604 11 6 -0.001493188 -0.002045396 -0.003725002 12 1 0.006158276 0.003997596 0.003360074 13 1 -0.002400276 -0.000509069 -0.000744010 14 1 -0.000358564 0.000042824 -0.000242139 15 8 -0.001172208 0.001525084 0.001791952 16 8 0.001639127 -0.001433878 0.005044085 17 16 -0.008545810 -0.009847219 -0.006128082 18 1 0.000139991 0.000223305 0.000093638 19 1 0.000039513 0.000105515 0.000358217 ------------------------------------------------------------------- Cartesian Forces: Max 0.009847219 RMS 0.003031129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027318993 RMS 0.003736496 Search for a saddle point. Step number 15 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15633 -0.00328 0.00757 0.01068 0.01278 Eigenvalues --- 0.01716 0.01791 0.01912 0.01972 0.02048 Eigenvalues --- 0.02302 0.02748 0.03952 0.04400 0.04465 Eigenvalues --- 0.05508 0.06777 0.07729 0.08535 0.08571 Eigenvalues --- 0.08799 0.10158 0.10532 0.10776 0.10871 Eigenvalues --- 0.10924 0.13696 0.14797 0.15070 0.15532 Eigenvalues --- 0.17683 0.25622 0.26216 0.26386 0.26886 Eigenvalues --- 0.26966 0.27343 0.27973 0.28129 0.28299 Eigenvalues --- 0.36161 0.37307 0.38526 0.40487 0.46069 Eigenvalues --- 0.51597 0.58449 0.61183 0.71392 0.75396 Eigenvalues --- 0.77112 Eigenvectors required to have negative eigenvalues: R12 D1 D9 D3 A28 1 0.74973 -0.20617 0.19871 -0.18724 0.17906 D31 D21 D10 R19 D32 1 0.16817 -0.15943 0.15464 -0.14965 0.13638 RFO step: Lambda0=5.872052532D-04 Lambda=-8.93908169D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15405433 RMS(Int)= 0.01821601 Iteration 2 RMS(Cart)= 0.03789719 RMS(Int)= 0.00196929 Iteration 3 RMS(Cart)= 0.00138761 RMS(Int)= 0.00155538 Iteration 4 RMS(Cart)= 0.00000384 RMS(Int)= 0.00155538 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00155538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62160 -0.00432 0.00000 -0.01741 -0.01725 2.60435 R2 2.68246 -0.00497 0.00000 0.00359 0.00528 2.68774 R3 2.06288 0.00000 0.00000 -0.00012 -0.00012 2.06277 R4 2.79357 0.00002 0.00000 -0.00839 -0.00942 2.78415 R5 2.06216 -0.00112 0.00000 -0.00255 -0.00255 2.05960 R6 2.81359 -0.00341 0.00000 -0.00503 -0.00644 2.80715 R7 2.53539 -0.00061 0.00000 0.00094 0.00094 2.53633 R8 2.81575 0.00011 0.00000 0.00103 0.00036 2.81611 R9 2.53164 -0.00025 0.00000 -0.00253 -0.00253 2.52911 R10 2.61606 0.00063 0.00000 -0.00019 0.00124 2.61730 R11 2.06006 0.00056 0.00000 0.00464 0.00464 2.06470 R12 3.67273 0.00958 0.00000 -0.04766 -0.04766 3.62507 R13 2.05040 -0.00010 0.00000 -0.00370 -0.00370 2.04669 R14 2.03949 0.00011 0.00000 -0.00044 -0.00044 2.03905 R15 2.03927 0.00002 0.00000 -0.00062 -0.00062 2.03866 R16 2.04405 -0.00025 0.00000 -0.00108 -0.00108 2.04297 R17 2.04254 -0.00004 0.00000 -0.00067 -0.00067 2.04187 R18 2.68812 0.00142 0.00000 0.00243 0.00243 2.69055 R19 2.75720 0.00878 0.00000 0.00115 0.00115 2.75835 A1 2.10509 -0.00276 0.00000 -0.01023 -0.01181 2.09328 A2 2.10047 0.00132 0.00000 0.00291 0.00361 2.10408 A3 2.07176 0.00134 0.00000 0.00773 0.00857 2.08033 A4 2.07446 0.00625 0.00000 0.05249 0.04882 2.12329 A5 2.10656 -0.00278 0.00000 -0.01690 -0.01571 2.09085 A6 2.04247 -0.00255 0.00000 -0.01584 -0.01487 2.02760 A7 2.00980 -0.00233 0.00000 -0.01848 -0.02501 1.98478 A8 2.11849 0.00210 0.00000 0.01757 0.01967 2.13817 A9 2.15165 0.00036 0.00000 0.00647 0.00852 2.16017 A10 2.02415 -0.00323 0.00000 -0.03557 -0.04098 1.98318 A11 2.16055 0.00034 0.00000 0.01690 0.01947 2.18002 A12 2.08440 0.00315 0.00000 0.02522 0.02718 2.11158 A13 2.03638 0.00455 0.00000 0.01096 0.00580 2.04219 A14 2.06830 -0.00213 0.00000 -0.01436 -0.01620 2.05210 A15 1.65633 0.00080 0.00000 -0.00126 -0.00072 1.65561 A16 2.15952 -0.00283 0.00000 -0.02042 -0.02104 2.13849 A17 1.75002 -0.00239 0.00000 -0.04456 -0.04328 1.70674 A18 1.49003 0.00304 0.00000 0.15534 0.15571 1.64574 A19 2.06465 -0.00181 0.00000 -0.02748 -0.02780 2.03685 A20 2.09687 0.00055 0.00000 0.01171 0.01167 2.10854 A21 2.11654 0.00118 0.00000 0.01291 0.01295 2.12949 A22 2.15269 0.00010 0.00000 0.00091 0.00090 2.15358 A23 2.16026 -0.00024 0.00000 -0.00209 -0.00210 2.15815 A24 1.97023 0.00014 0.00000 0.00122 0.00121 1.97144 A25 2.15627 -0.00003 0.00000 -0.00118 -0.00119 2.15508 A26 2.15547 -0.00010 0.00000 0.00037 0.00037 2.15584 A27 1.97136 0.00013 0.00000 0.00089 0.00088 1.97225 A28 1.97644 0.02732 0.00000 0.19803 0.19803 2.17447 A29 2.30451 -0.00388 0.00000 -0.04086 -0.04086 2.26365 D1 0.48078 -0.00046 0.00000 -0.05634 -0.05743 0.42335 D2 -3.03581 0.00180 0.00000 0.00017 0.00055 -3.03526 D3 -2.77849 -0.00139 0.00000 -0.05172 -0.05306 -2.83155 D4 -0.01190 0.00087 0.00000 0.00479 0.00492 -0.00698 D5 -0.00735 0.00042 0.00000 -0.01105 -0.01229 -0.01964 D6 3.02696 -0.00040 0.00000 -0.04008 -0.04045 2.98651 D7 -3.03317 0.00133 0.00000 -0.01529 -0.01629 -3.04947 D8 0.00114 0.00051 0.00000 -0.04432 -0.04446 -0.04332 D9 -0.35137 0.00029 0.00000 0.17479 0.17656 -0.17481 D10 2.70648 0.00199 0.00000 0.24670 0.24905 2.95552 D11 -3.13159 -0.00175 0.00000 0.12127 0.12139 -3.01020 D12 -0.07375 -0.00005 0.00000 0.19318 0.19387 0.12012 D13 -0.19681 -0.00003 0.00000 -0.21984 -0.21673 -0.41354 D14 2.76371 0.00195 0.00000 -0.17590 -0.17411 2.58960 D15 3.03031 -0.00185 0.00000 -0.29384 -0.29083 2.73948 D16 -0.29236 0.00013 0.00000 -0.24991 -0.24821 -0.54057 D17 0.02379 -0.00070 0.00000 -0.04125 -0.04203 -0.01824 D18 -3.12325 -0.00068 0.00000 -0.03083 -0.03161 3.12833 D19 3.07469 0.00102 0.00000 0.03548 0.03626 3.11095 D20 -0.07235 0.00103 0.00000 0.04591 0.04668 -0.02566 D21 0.65673 0.00009 0.00000 0.16585 0.16621 0.82294 D22 -2.68505 -0.00236 0.00000 0.03949 0.03957 -2.64547 D23 -1.15984 0.00141 0.00000 0.21496 0.21471 -0.94513 D24 -2.31217 -0.00152 0.00000 0.12450 0.12592 -2.18625 D25 0.62923 -0.00398 0.00000 -0.00186 -0.00071 0.62852 D26 2.15444 -0.00021 0.00000 0.17361 0.17442 2.32886 D27 0.05893 -0.00041 0.00000 -0.01208 -0.01184 0.04709 D28 -3.09735 -0.00040 0.00000 -0.00439 -0.00414 -3.10149 D29 3.01356 0.00100 0.00000 0.02735 0.02710 3.04066 D30 -0.14272 0.00101 0.00000 0.03504 0.03479 -0.10792 D31 -0.56162 -0.00045 0.00000 -0.04086 -0.04014 -0.60176 D32 2.68852 0.00042 0.00000 -0.01137 -0.01149 2.67704 D33 2.79168 0.00199 0.00000 0.09173 0.09242 2.88410 D34 -0.24137 0.00287 0.00000 0.12122 0.12107 -0.12029 D35 1.19850 0.00045 0.00000 -0.06358 -0.06300 1.13550 D36 -1.83455 0.00132 0.00000 -0.03409 -0.03434 -1.86889 D37 1.11961 0.00237 0.00000 0.06748 0.06450 1.18412 D38 -0.94440 -0.00208 0.00000 0.06513 0.06658 -0.87782 D39 -3.09939 0.00035 0.00000 0.06148 0.06302 -3.03637 D40 2.05770 -0.00335 0.00000 -0.32909 -0.32909 1.72861 Item Value Threshold Converged? Maximum Force 0.027319 0.000450 NO RMS Force 0.003736 0.000300 NO Maximum Displacement 0.495448 0.001800 NO RMS Displacement 0.174642 0.001200 NO Predicted change in Energy=-6.910182D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.244698 0.488326 1.811087 2 6 0 0.060569 -0.742832 1.272202 3 6 0 1.072059 -0.893327 0.211596 4 6 0 1.533089 0.397098 -0.361906 5 6 0 0.553031 1.507666 -0.197934 6 6 0 -0.007839 1.671288 1.057824 7 1 0 1.215067 -3.023343 0.260127 8 1 0 -0.764144 0.561708 2.768331 9 1 0 -0.212631 -1.651535 1.808387 10 6 0 1.534259 -2.091132 -0.179626 11 6 0 2.762070 0.627576 -0.839037 12 1 0 0.561071 2.303932 -0.946037 13 1 0 -0.370878 2.631251 1.403798 14 1 0 3.533359 -0.128243 -0.890187 15 8 0 -2.770605 -0.706251 0.299968 16 8 0 -0.903294 0.560705 -1.011732 17 16 0 -1.554950 -0.611217 -0.435075 18 1 0 2.265433 -2.223431 -0.961746 19 1 0 3.084618 1.586345 -1.218816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378164 0.000000 3 C 2.490218 1.473311 0.000000 4 C 2.809048 2.477511 1.485479 0.000000 5 C 2.389894 2.732867 2.490356 1.490222 0.000000 6 C 1.422289 2.424585 2.908527 2.452275 1.385018 7 H 4.107092 2.749161 2.135363 3.491057 4.601973 8 H 1.091570 2.149507 3.467804 3.886227 3.380609 9 H 2.140102 1.089896 2.185189 3.457543 3.819962 10 C 3.712307 2.469307 1.342170 2.494898 3.730213 11 C 4.010387 3.692351 2.504618 1.338346 2.462809 12 H 3.398150 3.801823 3.438559 2.218568 1.092594 13 H 2.184933 3.404100 3.990747 3.425527 2.163699 14 H 4.685163 4.136897 2.803083 2.134513 3.469549 15 O 3.176585 2.993680 3.848229 4.491907 4.024411 16 O 2.899534 2.800821 2.740941 2.526856 1.918303 17 S 2.823296 2.354149 2.720100 3.249313 2.998247 18 H 4.619847 3.470464 2.137768 2.786271 4.175742 19 H 4.633606 4.557972 3.499320 2.134442 2.730810 6 7 8 9 10 6 C 0.000000 7 H 4.916439 0.000000 8 H 2.174626 4.802182 0.000000 9 H 3.412687 2.513421 2.474693 0.000000 10 C 4.250311 1.079020 4.583739 2.682734 0.000000 11 C 3.515653 4.114679 5.044961 4.588251 3.055113 12 H 2.177007 5.501127 4.311389 4.881719 4.566297 13 H 1.083062 5.983112 2.509904 4.304763 5.332698 14 H 4.424154 3.883208 5.685888 4.861600 2.890369 15 O 3.722890 4.610431 3.424386 3.116427 4.547500 16 O 2.513623 4.353215 3.782624 3.650218 3.696796 17 S 3.135623 3.738268 3.501848 2.813753 3.434911 18 H 4.941180 1.798917 5.554171 3.760519 1.078810 19 H 3.841041 5.189577 5.635618 5.524461 4.123998 11 12 13 14 15 11 C 0.000000 12 H 2.768757 0.000000 13 H 4.342855 2.548998 0.000000 14 H 1.081094 3.840975 5.302852 0.000000 15 O 5.804043 4.659806 4.256295 6.441313 0.000000 16 O 3.670040 2.277613 3.225742 4.491471 2.610093 17 S 4.509374 3.638231 3.911148 5.131401 1.423776 18 H 2.896540 4.837573 6.009482 2.450014 5.408829 19 H 1.080512 2.637731 4.462105 1.802547 6.468874 16 17 18 19 16 O 0.000000 17 S 1.459654 0.000000 18 H 4.218382 4.179945 0.000000 19 H 4.122895 5.193180 3.905321 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 0.380707 -0.810689 1.605598 2 6 0 0.175823 0.511506 1.275209 3 6 0 -0.937071 0.927255 0.403851 4 6 0 -1.639389 -0.206459 -0.250437 5 6 0 -0.804993 -1.435060 -0.373257 6 6 0 -0.110676 -1.839210 0.754954 7 1 0 -0.783996 3.030872 0.737222 8 1 0 1.007150 -1.078942 2.458320 9 1 0 0.637305 1.297025 1.873428 10 6 0 -1.281100 2.213878 0.237530 11 6 0 -2.940300 -0.222879 -0.564332 12 1 0 -1.018856 -2.110680 -1.204860 13 1 0 0.162066 -2.874106 0.921169 14 1 0 -3.602616 0.616770 -0.405931 15 8 0 2.823099 0.285546 -0.104281 16 8 0 0.645563 -0.557328 -1.270677 17 16 0 1.519529 0.437354 -0.656364 18 1 0 -2.084444 2.539716 -0.404577 19 1 0 -3.436372 -1.074108 -1.007985 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6237014 0.9428002 0.8304710 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 348.0469742266 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to ts\to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994043 -0.102371 -0.004053 0.037170 Ang= -12.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.990445328989E-02 A.U. after 17 cycles NFock= 16 Conv=0.67D-08 -V/T= 1.0003 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 0.000823466 0.010280826 0.001273919 2 6 -0.002132065 -0.009803216 0.000325564 3 6 0.004834099 -0.003410129 -0.000005028 4 6 0.001064766 0.000332993 -0.000367384 5 6 0.003655381 0.004271192 -0.003141705 6 6 -0.002604340 -0.005028355 0.005431920 7 1 0.000043366 0.000072642 -0.000037870 8 1 -0.000926922 0.000311069 -0.000531849 9 1 -0.000045095 -0.001048474 0.000903895 10 6 -0.000069777 0.002140700 0.000215480 11 6 -0.002448327 -0.001925465 -0.002533298 12 1 0.000312617 -0.000213785 0.001119637 13 1 -0.001680890 -0.000620836 -0.000365428 14 1 -0.000339694 -0.000287348 0.000257489 15 8 -0.003540919 -0.000827041 -0.000032480 16 8 -0.001026894 0.005536167 -0.009690664 17 16 0.004006526 -0.000388116 0.006942615 18 1 0.000155770 0.000519188 0.000134186 19 1 -0.000081068 0.000087988 0.000101002 ------------------------------------------------------------------- Cartesian Forces: Max 0.010280826 RMS 0.003191754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012527618 RMS 0.002339438 Search for a saddle point. Step number 16 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15647 0.00278 0.00779 0.01067 0.01262 Eigenvalues --- 0.01715 0.01813 0.01921 0.01970 0.02055 Eigenvalues --- 0.02311 0.02761 0.03961 0.04403 0.04467 Eigenvalues --- 0.05863 0.06898 0.07746 0.08536 0.08576 Eigenvalues --- 0.08817 0.10201 0.10600 0.10776 0.10869 Eigenvalues --- 0.11013 0.13751 0.14862 0.15121 0.15756 Eigenvalues --- 0.17969 0.25568 0.26173 0.26396 0.26886 Eigenvalues --- 0.26966 0.27347 0.27973 0.28134 0.28289 Eigenvalues --- 0.36446 0.37329 0.38601 0.40527 0.46151 Eigenvalues --- 0.51686 0.58548 0.61185 0.71599 0.75397 Eigenvalues --- 0.77116 Eigenvectors required to have negative eigenvalues: R12 D1 D9 D3 A28 1 0.75000 -0.20653 0.19478 -0.18781 0.17728 D31 D21 D10 R19 D32 1 0.16604 -0.16232 0.14992 -0.14955 0.13434 RFO step: Lambda0=2.158169569D-05 Lambda=-4.33115936D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10741432 RMS(Int)= 0.00273103 Iteration 2 RMS(Cart)= 0.00479704 RMS(Int)= 0.00059795 Iteration 3 RMS(Cart)= 0.00000434 RMS(Int)= 0.00059794 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60435 0.00912 0.00000 0.01375 0.01413 2.61848 R2 2.68774 -0.00136 0.00000 -0.01603 -0.01546 2.67228 R3 2.06277 0.00000 0.00000 0.00065 0.00065 2.06342 R4 2.78415 0.00387 0.00000 0.00662 0.00661 2.79076 R5 2.05960 0.00133 0.00000 0.00161 0.00161 2.06122 R6 2.80715 0.00237 0.00000 0.00744 0.00692 2.81407 R7 2.53633 -0.00248 0.00000 -0.00223 -0.00223 2.53410 R8 2.81611 0.00275 0.00000 0.00233 0.00182 2.81793 R9 2.52911 -0.00223 0.00000 -0.00026 -0.00026 2.52885 R10 2.61730 0.00501 0.00000 0.00892 0.00908 2.62638 R11 2.06470 -0.00092 0.00000 -0.00366 -0.00366 2.06105 R12 3.62507 -0.00053 0.00000 0.00142 0.00142 3.62649 R13 2.04669 -0.00010 0.00000 0.00264 0.00264 2.04933 R14 2.03905 -0.00009 0.00000 -0.00003 -0.00003 2.03902 R15 2.03866 -0.00006 0.00000 0.00072 0.00072 2.03938 R16 2.04297 -0.00005 0.00000 0.00047 0.00047 2.04345 R17 2.04187 0.00002 0.00000 0.00040 0.00040 2.04227 R18 2.69055 0.00306 0.00000 0.00657 0.00657 2.69712 R19 2.75835 0.00350 0.00000 0.01752 0.01752 2.77586 A1 2.09328 0.00190 0.00000 0.00430 0.00375 2.09703 A2 2.10408 -0.00056 0.00000 -0.00530 -0.00510 2.09898 A3 2.08033 -0.00130 0.00000 -0.00070 -0.00046 2.07987 A4 2.12329 -0.00352 0.00000 -0.01565 -0.01675 2.10654 A5 2.09085 0.00154 0.00000 0.00109 0.00136 2.09221 A6 2.02760 0.00193 0.00000 0.00424 0.00446 2.03205 A7 1.98478 0.00081 0.00000 0.01933 0.01709 2.00187 A8 2.13817 0.00152 0.00000 -0.00707 -0.00605 2.13211 A9 2.16017 -0.00233 0.00000 -0.01204 -0.01102 2.14916 A10 1.98318 0.00297 0.00000 0.02427 0.02122 2.00440 A11 2.18002 -0.00321 0.00000 -0.01570 -0.01477 2.16525 A12 2.11158 0.00025 0.00000 -0.00217 -0.00129 2.11029 A13 2.04219 -0.00224 0.00000 0.01383 0.01214 2.05433 A14 2.05210 0.00064 0.00000 0.00008 0.00087 2.05297 A15 1.65561 0.00181 0.00000 -0.01704 -0.01696 1.63866 A16 2.13849 0.00199 0.00000 -0.00765 -0.00700 2.13149 A17 1.70674 -0.00195 0.00000 -0.00100 -0.00065 1.70608 A18 1.64574 -0.00091 0.00000 -0.00112 -0.00126 1.64448 A19 2.03685 0.00174 0.00000 0.01976 0.01902 2.05587 A20 2.10854 -0.00118 0.00000 -0.00871 -0.00833 2.10020 A21 2.12949 -0.00054 0.00000 -0.01256 -0.01221 2.11728 A22 2.15358 0.00036 0.00000 0.00136 0.00135 2.15493 A23 2.15815 -0.00069 0.00000 -0.00187 -0.00189 2.15627 A24 1.97144 0.00033 0.00000 0.00047 0.00046 1.97190 A25 2.15508 -0.00061 0.00000 -0.00170 -0.00171 2.15338 A26 2.15584 0.00017 0.00000 -0.00018 -0.00019 2.15565 A27 1.97225 0.00043 0.00000 0.00191 0.00191 1.97415 A28 2.17447 -0.01253 0.00000 -0.07313 -0.07313 2.10134 A29 2.26365 0.00097 0.00000 -0.00730 -0.00730 2.25635 D1 0.42335 -0.00104 0.00000 0.02241 0.02196 0.44531 D2 -3.03526 -0.00087 0.00000 -0.01517 -0.01519 -3.05045 D3 -2.83155 -0.00072 0.00000 0.00492 0.00458 -2.82696 D4 -0.00698 -0.00055 0.00000 -0.03266 -0.03257 -0.03954 D5 -0.01964 0.00052 0.00000 -0.00155 -0.00174 -0.02138 D6 2.98651 0.00071 0.00000 -0.01465 -0.01456 2.97195 D7 -3.04947 0.00016 0.00000 0.01600 0.01575 -3.03372 D8 -0.04332 0.00035 0.00000 0.00291 0.00294 -0.04039 D9 -0.17481 -0.00023 0.00000 -0.09231 -0.09203 -0.26684 D10 2.95552 0.00024 0.00000 -0.07163 -0.07099 2.88454 D11 -3.01020 -0.00038 0.00000 -0.05564 -0.05575 -3.06595 D12 0.12012 0.00010 0.00000 -0.03496 -0.03470 0.08542 D13 -0.41354 0.00150 0.00000 0.13315 0.13400 -0.27955 D14 2.58960 0.00164 0.00000 0.18565 0.18630 2.77591 D15 2.73948 0.00098 0.00000 0.11213 0.11268 2.85216 D16 -0.54057 0.00113 0.00000 0.16463 0.16499 -0.37558 D17 -0.01824 -0.00028 0.00000 -0.00690 -0.00692 -0.02516 D18 3.12833 -0.00007 0.00000 0.00324 0.00322 3.13155 D19 3.11095 0.00026 0.00000 0.01608 0.01610 3.12705 D20 -0.02566 0.00048 0.00000 0.02622 0.02624 0.00057 D21 0.82294 -0.00265 0.00000 -0.12519 -0.12492 0.69802 D22 -2.64547 -0.00103 0.00000 -0.10708 -0.10675 -2.75222 D23 -0.94513 -0.00099 0.00000 -0.11751 -0.11716 -1.06229 D24 -2.18625 -0.00247 0.00000 -0.17409 -0.17415 -2.36040 D25 0.62852 -0.00085 0.00000 -0.15598 -0.15598 0.47254 D26 2.32886 -0.00081 0.00000 -0.16641 -0.16639 2.16248 D27 0.04709 -0.00021 0.00000 -0.02558 -0.02505 0.02205 D28 -3.10149 -0.00009 0.00000 -0.02055 -0.02002 -3.12151 D29 3.04066 0.00012 0.00000 0.03238 0.03185 3.07251 D30 -0.10792 0.00024 0.00000 0.03741 0.03688 -0.07105 D31 -0.60176 0.00176 0.00000 0.04962 0.05003 -0.55173 D32 2.67704 0.00162 0.00000 0.06252 0.06262 2.73965 D33 2.88410 0.00038 0.00000 0.02870 0.02918 2.91327 D34 -0.12029 0.00024 0.00000 0.04160 0.04176 -0.07853 D35 1.13550 0.00228 0.00000 0.03267 0.03289 1.16839 D36 -1.86889 0.00214 0.00000 0.04558 0.04548 -1.82341 D37 1.18412 0.00104 0.00000 -0.00472 -0.00555 1.17857 D38 -0.87782 0.00330 0.00000 -0.01529 -0.01452 -0.89234 D39 -3.03637 0.00180 0.00000 -0.00702 -0.00696 -3.04333 D40 1.72861 0.00399 0.00000 0.10717 0.10717 1.83578 Item Value Threshold Converged? Maximum Force 0.012528 0.000450 NO RMS Force 0.002339 0.000300 NO Maximum Displacement 0.369508 0.001800 NO RMS Displacement 0.107178 0.001200 NO Predicted change in Energy=-2.745187D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.284961 0.458166 1.828862 2 6 0 0.025073 -0.772770 1.273275 3 6 0 1.090955 -0.894872 0.258412 4 6 0 1.520128 0.394121 -0.351388 5 6 0 0.581443 1.532518 -0.135625 6 6 0 -0.017839 1.648088 1.113018 7 1 0 1.317498 -3.015413 0.360294 8 1 0 -0.845752 0.514250 2.764086 9 1 0 -0.259887 -1.689697 1.790745 10 6 0 1.615178 -2.079782 -0.087173 11 6 0 2.695728 0.579009 -0.963421 12 1 0 0.630554 2.368030 -0.834942 13 1 0 -0.398175 2.598945 1.469768 14 1 0 3.432299 -0.203176 -1.085722 15 8 0 -2.768429 -0.652451 0.183666 16 8 0 -0.875153 0.673953 -1.043348 17 16 0 -1.506512 -0.522172 -0.470278 18 1 0 2.387784 -2.195737 -0.831677 19 1 0 3.005654 1.523576 -1.387329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385641 0.000000 3 C 2.488005 1.476808 0.000000 4 C 2.831242 2.497269 1.489143 0.000000 5 C 2.400854 2.758424 2.511392 1.491185 0.000000 6 C 1.414107 2.426536 2.902830 2.466224 1.389823 7 H 4.097599 2.744694 2.135041 3.488907 4.633724 8 H 1.091915 2.153433 3.466246 3.913821 3.388522 9 H 2.148348 1.090749 2.191933 3.478431 3.847261 10 C 3.704442 2.467292 1.340988 2.489787 3.757615 11 C 4.086068 3.736645 2.498098 1.338209 2.462646 12 H 3.403175 3.830902 3.471875 2.218441 1.090658 13 H 2.173637 3.403852 3.986433 3.443508 2.161991 14 H 4.769716 4.183120 2.786939 2.133637 3.470259 15 O 3.179269 3.000896 3.867712 4.446719 4.012192 16 O 2.940150 2.875789 2.832203 2.508882 1.919055 17 S 2.781958 2.334209 2.723368 3.164534 2.948440 18 H 4.611424 3.469591 2.135957 2.773242 4.200863 19 H 4.723042 4.608241 3.496201 2.134392 2.728303 6 7 8 9 10 6 C 0.000000 7 H 4.908967 0.000000 8 H 2.167268 4.787106 0.000000 9 H 3.414485 2.508358 2.479519 0.000000 10 C 4.243137 1.079003 4.573276 2.682277 0.000000 11 C 3.580220 4.070825 5.142041 4.633370 3.000761 12 H 2.175611 5.557152 4.309175 4.914496 4.616456 13 H 1.084461 5.974570 2.494300 4.302859 5.326175 14 H 4.490556 3.804211 5.799779 4.910809 2.796547 15 O 3.704311 4.723302 3.422930 3.154578 4.618077 16 O 2.516713 4.515457 3.810896 3.741321 3.833937 17 S 3.071319 3.857608 3.460041 2.833622 3.509682 18 H 4.933949 1.799494 5.543402 3.760763 1.079191 19 H 3.925398 5.148444 5.752070 5.575754 4.075293 11 12 13 14 15 11 C 0.000000 12 H 2.735333 0.000000 13 H 4.424115 2.534423 0.000000 14 H 1.081345 3.811005 5.390264 0.000000 15 O 5.717457 4.659823 4.224184 6.345251 0.000000 16 O 3.573037 2.276068 3.201384 4.396054 2.617136 17 S 4.372026 3.612935 3.838431 4.987222 1.427252 18 H 2.794889 4.890382 6.003932 2.264034 5.477151 19 H 1.080721 2.580568 4.572251 1.804069 6.367350 16 17 18 19 16 O 0.000000 17 S 1.468924 0.000000 18 H 4.350481 4.254054 0.000000 19 H 3.987587 5.038423 3.811010 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 0.476604 -0.624795 1.680690 2 6 0 0.190753 0.658124 1.242046 3 6 0 -0.990654 0.919646 0.395380 4 6 0 -1.598150 -0.294126 -0.217201 5 6 0 -0.730524 -1.506761 -0.197894 6 6 0 0.022431 -1.744380 0.945873 7 1 0 -1.035069 3.039773 0.643339 8 1 0 1.153484 -0.780235 2.523275 9 1 0 0.614218 1.517544 1.763397 10 6 0 -1.463017 2.158090 0.191962 11 6 0 -2.856981 -0.356619 -0.666913 12 1 0 -0.939488 -2.289809 -0.927760 13 1 0 0.372473 -2.740525 1.193304 14 1 0 -3.540057 0.481281 -0.641641 15 8 0 2.791771 0.414117 -0.234620 16 8 0 0.651319 -0.694892 -1.253427 17 16 0 1.446243 0.414714 -0.710651 18 1 0 -2.318430 2.375555 -0.429030 19 1 0 -3.294511 -1.247868 -1.093764 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5880410 0.9456735 0.8457076 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 347.8123527607 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to ts\to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998835 0.040738 -0.006439 -0.025063 Ang= 5.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.717899323655E-02 A.U. after 16 cycles NFock= 15 Conv=0.96D-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 -0.000289784 0.002478180 0.000281664 2 6 0.000470739 -0.001229753 -0.001462090 3 6 0.000241839 0.000508214 -0.000396324 4 6 -0.000333639 -0.000083107 0.000999410 5 6 0.000530706 -0.000834934 -0.000002472 6 6 -0.000658485 -0.000917935 0.000966983 7 1 -0.000014622 -0.000025259 0.000011608 8 1 -0.000325009 0.000102047 -0.000088320 9 1 -0.000691116 -0.000223883 -0.000490221 10 6 0.000680936 0.000136421 0.000461105 11 6 -0.000726673 -0.000456847 -0.001715444 12 1 0.000440997 0.000346937 0.000466253 13 1 -0.000450697 -0.000068308 -0.000048116 14 1 0.000102401 0.000102465 0.000164545 15 8 -0.000680035 0.000055395 0.000056389 16 8 0.001244917 0.001649037 -0.001529850 17 16 0.000551534 -0.001461776 0.002481676 18 1 -0.000096500 -0.000052340 -0.000090389 19 1 0.000002490 -0.000024553 -0.000066408 ------------------------------------------------------------------- Cartesian Forces: Max 0.002481676 RMS 0.000802607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004588934 RMS 0.000827774 Search for a saddle point. Step number 17 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 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15768 0.00248 0.00948 0.01073 0.01176 Eigenvalues --- 0.01714 0.01808 0.01926 0.01977 0.02063 Eigenvalues --- 0.02312 0.02764 0.03966 0.04403 0.04469 Eigenvalues --- 0.05881 0.06904 0.07711 0.08535 0.08576 Eigenvalues --- 0.08807 0.10180 0.10563 0.10774 0.10861 Eigenvalues --- 0.10964 0.13819 0.14922 0.15170 0.15753 Eigenvalues --- 0.17994 0.25597 0.26207 0.26397 0.26886 Eigenvalues --- 0.26966 0.27352 0.27973 0.28134 0.28299 Eigenvalues --- 0.36440 0.37361 0.38606 0.40592 0.46161 Eigenvalues --- 0.51693 0.58574 0.61260 0.71632 0.75402 Eigenvalues --- 0.77117 Eigenvectors required to have negative eigenvalues: R12 D1 D9 D3 A28 1 0.74985 -0.20477 0.19722 -0.18413 0.17820 D31 D21 R19 D10 D32 1 0.16298 -0.15422 -0.15125 0.14672 0.12786 RFO step: Lambda0=5.390571982D-05 Lambda=-1.31001176D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11283331 RMS(Int)= 0.00288298 Iteration 2 RMS(Cart)= 0.00515997 RMS(Int)= 0.00067799 Iteration 3 RMS(Cart)= 0.00000901 RMS(Int)= 0.00067796 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61848 0.00195 0.00000 0.00977 0.01018 2.62866 R2 2.67228 -0.00133 0.00000 -0.00923 -0.00867 2.66360 R3 2.06342 0.00010 0.00000 -0.00013 -0.00013 2.06329 R4 2.79076 -0.00006 0.00000 0.00069 0.00059 2.79135 R5 2.06122 0.00014 0.00000 0.00285 0.00285 2.06407 R6 2.81407 -0.00095 0.00000 -0.00213 -0.00269 2.81139 R7 2.53410 0.00007 0.00000 0.00138 0.00138 2.53548 R8 2.81793 -0.00045 0.00000 -0.00598 -0.00635 2.81158 R9 2.52885 0.00014 0.00000 0.00244 0.00244 2.53129 R10 2.62638 0.00050 0.00000 0.00134 0.00148 2.62786 R11 2.06105 -0.00001 0.00000 0.00268 0.00268 2.06372 R12 3.62649 -0.00143 0.00000 0.03071 0.03071 3.65720 R13 2.04933 0.00008 0.00000 0.00180 0.00180 2.05113 R14 2.03902 0.00003 0.00000 0.00064 0.00064 2.03966 R15 2.03938 0.00000 0.00000 -0.00007 -0.00007 2.03930 R16 2.04345 -0.00002 0.00000 -0.00058 -0.00058 2.04287 R17 2.04227 0.00001 0.00000 0.00017 0.00017 2.04244 R18 2.69712 0.00062 0.00000 0.00613 0.00613 2.70325 R19 2.77586 0.00219 0.00000 0.01111 0.01111 2.78697 A1 2.09703 -0.00034 0.00000 -0.00709 -0.00748 2.08955 A2 2.09898 0.00026 0.00000 0.00202 0.00222 2.10120 A3 2.07987 0.00005 0.00000 0.00463 0.00487 2.08474 A4 2.10654 0.00037 0.00000 0.00015 -0.00136 2.10517 A5 2.09221 -0.00012 0.00000 -0.00047 0.00010 2.09231 A6 2.03205 -0.00009 0.00000 0.00220 0.00307 2.03512 A7 2.00187 -0.00008 0.00000 0.01466 0.01193 2.01380 A8 2.13211 0.00014 0.00000 -0.01226 -0.01094 2.12117 A9 2.14916 -0.00006 0.00000 -0.00227 -0.00095 2.14820 A10 2.00440 -0.00021 0.00000 0.00343 0.00011 2.00450 A11 2.16525 0.00023 0.00000 0.00214 0.00347 2.16872 A12 2.11029 0.00003 0.00000 -0.00261 -0.00128 2.10900 A13 2.05433 0.00130 0.00000 0.03616 0.03438 2.08871 A14 2.05297 -0.00069 0.00000 -0.00592 -0.00560 2.04737 A15 1.63866 -0.00072 0.00000 -0.04697 -0.04673 1.59193 A16 2.13149 -0.00038 0.00000 -0.01528 -0.01510 2.11638 A17 1.70608 -0.00160 0.00000 -0.01085 -0.00998 1.69611 A18 1.64448 0.00156 0.00000 0.00906 0.00873 1.65322 A19 2.05587 -0.00058 0.00000 0.00363 0.00299 2.05886 A20 2.10020 0.00008 0.00000 -0.00203 -0.00163 2.09857 A21 2.11728 0.00043 0.00000 -0.00242 -0.00215 2.11512 A22 2.15493 -0.00003 0.00000 -0.00106 -0.00107 2.15386 A23 2.15627 0.00006 0.00000 0.00248 0.00247 2.15874 A24 1.97190 -0.00002 0.00000 -0.00132 -0.00133 1.97057 A25 2.15338 0.00005 0.00000 0.00250 0.00249 2.15587 A26 2.15565 0.00001 0.00000 -0.00099 -0.00099 2.15466 A27 1.97415 -0.00006 0.00000 -0.00150 -0.00150 1.97265 A28 2.10134 -0.00459 0.00000 -0.00461 -0.00461 2.09673 A29 2.25635 -0.00043 0.00000 -0.01824 -0.01824 2.23811 D1 0.44531 -0.00012 0.00000 0.00375 0.00306 0.44837 D2 -3.05045 0.00038 0.00000 0.01034 0.00962 -3.04084 D3 -2.82696 -0.00045 0.00000 0.00010 -0.00001 -2.82698 D4 -0.03954 0.00004 0.00000 0.00668 0.00654 -0.03300 D5 -0.02138 0.00002 0.00000 0.02594 0.02622 0.00484 D6 2.97195 -0.00047 0.00000 0.01957 0.02019 2.99214 D7 -3.03372 0.00033 0.00000 0.02974 0.02945 -3.00427 D8 -0.04039 -0.00015 0.00000 0.02337 0.02342 -0.01696 D9 -0.26684 -0.00038 0.00000 -0.09814 -0.09860 -0.36544 D10 2.88454 0.00009 0.00000 -0.11288 -0.11319 2.77134 D11 -3.06595 -0.00085 0.00000 -0.10400 -0.10441 3.11282 D12 0.08542 -0.00037 0.00000 -0.11874 -0.11900 -0.03358 D13 -0.27955 0.00100 0.00000 0.15403 0.15385 -0.12569 D14 2.77591 0.00151 0.00000 0.19304 0.19312 2.96902 D15 2.85216 0.00053 0.00000 0.16887 0.16863 3.02078 D16 -0.37558 0.00103 0.00000 0.20789 0.20789 -0.16768 D17 -0.02516 -0.00025 0.00000 0.00792 0.00777 -0.01739 D18 3.13155 -0.00037 0.00000 -0.00122 -0.00136 3.13019 D19 3.12705 0.00026 0.00000 -0.00817 -0.00802 3.11903 D20 0.00057 0.00014 0.00000 -0.01730 -0.01716 -0.01658 D21 0.69802 -0.00057 0.00000 -0.12554 -0.12592 0.57210 D22 -2.75222 0.00014 0.00000 -0.07794 -0.07759 -2.82982 D23 -1.06229 0.00144 0.00000 -0.09356 -0.09296 -1.15525 D24 -2.36040 -0.00107 0.00000 -0.16345 -0.16397 -2.52437 D25 0.47254 -0.00035 0.00000 -0.11585 -0.11565 0.35690 D26 2.16248 0.00094 0.00000 -0.13148 -0.13102 2.03146 D27 0.02205 -0.00044 0.00000 -0.02960 -0.02960 -0.00756 D28 -3.12151 -0.00031 0.00000 -0.02483 -0.02484 3.13683 D29 3.07251 0.00008 0.00000 0.01197 0.01198 3.08449 D30 -0.07105 0.00021 0.00000 0.01674 0.01675 -0.05430 D31 -0.55173 0.00024 0.00000 0.02847 0.02941 -0.52231 D32 2.73965 0.00077 0.00000 0.03486 0.03545 2.77511 D33 2.91327 -0.00047 0.00000 -0.02375 -0.02314 2.89014 D34 -0.07853 0.00006 0.00000 -0.01735 -0.01710 -0.09563 D35 1.16839 -0.00119 0.00000 -0.02370 -0.02348 1.14492 D36 -1.82341 -0.00067 0.00000 -0.01731 -0.01744 -1.84085 D37 1.17857 0.00110 0.00000 0.04631 0.04591 1.22448 D38 -0.89234 0.00016 0.00000 0.02009 0.02040 -0.87194 D39 -3.04333 0.00050 0.00000 0.03575 0.03584 -3.00749 D40 1.83578 0.00049 0.00000 -0.03394 -0.03394 1.80184 Item Value Threshold Converged? Maximum Force 0.004589 0.000450 NO RMS Force 0.000828 0.000300 NO Maximum Displacement 0.381228 0.001800 NO RMS Displacement 0.113491 0.001200 NO Predicted change in Energy=-8.158072D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340893 0.422150 1.823211 2 6 0 -0.015676 -0.794521 1.232536 3 6 0 1.109207 -0.891564 0.280113 4 6 0 1.520371 0.389960 -0.353886 5 6 0 0.630505 1.545937 -0.061530 6 6 0 -0.011317 1.626612 1.169461 7 1 0 1.429786 -2.991960 0.493251 8 1 0 -0.957086 0.451580 2.724084 9 1 0 -0.352219 -1.728118 1.688783 10 6 0 1.710514 -2.062742 0.021317 11 6 0 2.627835 0.545228 -1.091227 12 1 0 0.703863 2.413817 -0.720340 13 1 0 -0.380481 2.573784 1.549864 14 1 0 3.331061 -0.252022 -1.287459 15 8 0 -2.774944 -0.548216 0.145403 16 8 0 -0.824331 0.725989 -1.039566 17 16 0 -1.500058 -0.468010 -0.498457 18 1 0 2.527478 -2.175201 -0.674740 19 1 0 2.911970 1.481883 -1.549596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391025 0.000000 3 C 2.491944 1.477121 0.000000 4 C 2.864453 2.505827 1.487722 0.000000 5 C 2.399742 2.751345 2.507446 1.487822 0.000000 6 C 1.409517 2.421959 2.896157 2.489169 1.390605 7 H 4.069428 2.732149 2.135383 3.487583 4.641028 8 H 1.091848 2.159569 3.470820 3.951644 3.387876 9 H 2.154495 1.092257 2.195436 3.487885 3.840414 10 C 3.691853 2.460725 1.341717 2.488510 3.767737 11 C 4.162024 3.766026 2.500236 1.339499 2.459882 12 H 3.395277 3.824251 3.477176 2.212910 1.092075 13 H 2.169289 3.402831 3.979959 3.465052 2.162210 14 H 4.859426 4.224373 2.793373 2.135954 3.468222 15 O 3.111472 2.975918 3.901623 4.424838 4.003171 16 O 2.919165 2.851021 2.845452 2.465907 1.935308 17 S 2.743391 2.303550 2.755691 3.143248 2.964150 18 H 4.605816 3.465777 2.137981 2.774394 4.221540 19 H 4.804163 4.636096 3.497291 2.135080 2.724615 6 7 8 9 10 6 C 0.000000 7 H 4.885207 0.000000 8 H 2.166110 4.746761 0.000000 9 H 3.411762 2.490409 2.487729 0.000000 10 C 4.230162 1.079341 4.554432 2.673440 0.000000 11 C 3.639399 4.056796 5.236127 4.666614 2.980057 12 H 2.168530 5.587682 4.298044 4.906608 4.647901 13 H 1.085414 5.947353 2.492993 4.304237 5.310940 14 H 4.553813 3.780613 5.914029 4.960184 2.760031 15 O 3.662814 4.875719 3.309652 3.105445 4.735876 16 O 2.520300 4.610175 3.775974 3.699921 3.915090 17 S 3.063616 3.992217 3.394884 2.772982 3.622308 18 H 4.929537 1.798952 5.531199 3.752170 1.079154 19 H 3.994975 5.136669 5.856233 5.607686 4.059019 11 12 13 14 15 11 C 0.000000 12 H 2.707554 0.000000 13 H 4.487802 2.520956 0.000000 14 H 1.081038 3.785564 5.459957 0.000000 15 O 5.649327 4.650295 4.177660 6.278863 0.000000 16 O 3.457281 2.299140 3.211930 4.276124 2.613932 17 S 4.291565 3.634752 3.834264 4.899887 1.430497 18 H 2.753955 4.938292 5.996494 2.172507 5.606727 19 H 1.080813 2.536120 4.651788 1.802992 6.271788 16 17 18 19 16 O 0.000000 17 S 1.474801 0.000000 18 H 4.447990 4.377970 0.000000 19 H 3.845966 4.936899 3.779877 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 0.577933 -0.441048 1.700475 2 6 0 0.207099 0.781915 1.151116 3 6 0 -1.040790 0.908783 0.371010 4 6 0 -1.578069 -0.362750 -0.183833 5 6 0 -0.690352 -1.544314 -0.012131 6 6 0 0.120788 -1.638213 1.113488 7 1 0 -1.263667 3.019302 0.607436 8 1 0 1.317306 -0.484743 2.502690 9 1 0 0.634291 1.707047 1.544389 10 6 0 -1.637809 2.096718 0.190504 11 6 0 -2.785074 -0.487427 -0.751153 12 1 0 -0.884724 -2.413090 -0.644645 13 1 0 0.512640 -2.594340 1.445747 14 1 0 -3.485042 0.330294 -0.851248 15 8 0 2.770470 0.443631 -0.322241 16 8 0 0.630951 -0.775565 -1.198975 17 16 0 1.413736 0.399718 -0.773538 18 1 0 -2.543476 2.230793 -0.380779 19 1 0 -3.160838 -1.417263 -1.154097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5828359 0.9407931 0.8522475 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 347.9375297886 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to ts\to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999132 0.036092 -0.007082 -0.019567 Ang= 4.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.662263391490E-02 A.U. after 16 cycles NFock= 15 Conv=0.72D-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 0.001674027 -0.002098097 0.000136249 2 6 -0.002908930 0.000737555 -0.000712361 3 6 0.001303305 -0.000945232 0.000740906 4 6 0.000308994 0.000325424 0.002145095 5 6 -0.002905323 0.000038008 -0.002258425 6 6 0.000884237 0.000564138 -0.000175117 7 1 0.000000456 0.000036246 -0.000044927 8 1 0.000110143 -0.000139367 0.000085467 9 1 0.000801043 0.000377427 0.000381151 10 6 -0.000490000 -0.000147396 -0.000147803 11 6 -0.000460425 -0.000064091 -0.000436156 12 1 0.000823497 0.000278291 0.000672387 13 1 -0.000043266 0.000034769 -0.000220430 14 1 -0.000145018 -0.000155473 -0.000228216 15 8 -0.000233511 -0.000206538 -0.000418522 16 8 -0.000811047 0.000007112 -0.000597910 17 16 0.001827723 0.001216358 0.000722171 18 1 0.000205036 0.000082025 0.000201361 19 1 0.000059061 0.000058842 0.000155081 ------------------------------------------------------------------- Cartesian Forces: Max 0.002908930 RMS 0.000928322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002668912 RMS 0.000560234 Search for a saddle point. Step number 18 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 2 6 14 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08627 0.00224 0.00935 0.01107 0.01195 Eigenvalues --- 0.01718 0.01881 0.01919 0.01968 0.02053 Eigenvalues --- 0.02309 0.02782 0.04047 0.04400 0.04475 Eigenvalues --- 0.05942 0.06909 0.07643 0.08515 0.08556 Eigenvalues --- 0.08729 0.10179 0.10558 0.10772 0.10857 Eigenvalues --- 0.10969 0.13841 0.14934 0.15162 0.15691 Eigenvalues --- 0.17964 0.25563 0.26211 0.26381 0.26886 Eigenvalues --- 0.26966 0.27338 0.27973 0.28133 0.28290 Eigenvalues --- 0.34702 0.37299 0.38572 0.40024 0.45384 Eigenvalues --- 0.51417 0.57474 0.61255 0.71189 0.75397 Eigenvalues --- 0.77078 Eigenvectors required to have negative eigenvalues: R12 D1 D9 D3 R19 1 0.76097 -0.21197 0.20580 -0.20192 -0.15608 D10 D31 D21 D12 R2 1 0.15520 0.14196 -0.13092 -0.12961 0.11784 RFO step: Lambda0=1.382960742D-05 Lambda=-5.02580071D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05583926 RMS(Int)= 0.00110264 Iteration 2 RMS(Cart)= 0.00170428 RMS(Int)= 0.00009212 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00009212 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62866 -0.00141 0.00000 -0.00541 -0.00539 2.62327 R2 2.66360 0.00121 0.00000 0.00680 0.00687 2.67047 R3 2.06329 0.00000 0.00000 0.00035 0.00035 2.06364 R4 2.79135 0.00002 0.00000 0.00206 0.00201 2.79336 R5 2.06407 -0.00041 0.00000 -0.00151 -0.00151 2.06256 R6 2.81139 0.00070 0.00000 -0.00011 -0.00019 2.81120 R7 2.53548 -0.00010 0.00000 -0.00043 -0.00043 2.53505 R8 2.81158 0.00036 0.00000 0.00066 0.00065 2.81223 R9 2.53129 -0.00019 0.00000 0.00129 0.00129 2.53257 R10 2.62786 -0.00041 0.00000 -0.00484 -0.00478 2.62308 R11 2.06372 -0.00013 0.00000 -0.00087 -0.00087 2.06285 R12 3.65720 -0.00087 0.00000 0.03620 0.03620 3.69340 R13 2.05113 -0.00003 0.00000 0.00025 0.00025 2.05139 R14 2.03966 -0.00005 0.00000 -0.00001 -0.00001 2.03965 R15 2.03930 0.00002 0.00000 0.00024 0.00024 2.03955 R16 2.04287 0.00006 0.00000 0.00029 0.00029 2.04315 R17 2.04244 0.00000 0.00000 0.00013 0.00013 2.04257 R18 2.70325 0.00003 0.00000 -0.00201 -0.00201 2.70124 R19 2.78697 -0.00144 0.00000 -0.00650 -0.00650 2.78047 A1 2.08955 0.00068 0.00000 0.00289 0.00277 2.09232 A2 2.10120 -0.00048 0.00000 -0.00027 -0.00022 2.10098 A3 2.08474 -0.00021 0.00000 -0.00286 -0.00280 2.08194 A4 2.10517 -0.00055 0.00000 -0.00634 -0.00656 2.09861 A5 2.09231 0.00018 0.00000 0.00070 0.00069 2.09300 A6 2.03512 0.00005 0.00000 -0.00206 -0.00211 2.03301 A7 2.01380 -0.00033 0.00000 -0.00410 -0.00437 2.00943 A8 2.12117 -0.00004 0.00000 -0.00209 -0.00195 2.11922 A9 2.14820 0.00037 0.00000 0.00618 0.00632 2.15452 A10 2.00450 0.00086 0.00000 0.01167 0.01123 2.01573 A11 2.16872 -0.00044 0.00000 -0.00497 -0.00510 2.16362 A12 2.10900 -0.00041 0.00000 -0.00507 -0.00520 2.10381 A13 2.08871 -0.00132 0.00000 -0.00064 -0.00081 2.08790 A14 2.04737 0.00073 0.00000 -0.00304 -0.00301 2.04436 A15 1.59193 -0.00037 0.00000 -0.00390 -0.00383 1.58810 A16 2.11638 0.00041 0.00000 -0.00020 -0.00019 2.11619 A17 1.69611 0.00095 0.00000 0.00603 0.00601 1.70212 A18 1.65322 0.00008 0.00000 0.01217 0.01216 1.66538 A19 2.05886 0.00017 0.00000 0.00174 0.00166 2.06052 A20 2.09857 0.00009 0.00000 -0.00154 -0.00151 2.09705 A21 2.11512 -0.00025 0.00000 -0.00029 -0.00023 2.11489 A22 2.15386 0.00003 0.00000 -0.00037 -0.00037 2.15349 A23 2.15874 -0.00005 0.00000 0.00041 0.00040 2.15914 A24 1.97057 0.00002 0.00000 -0.00007 -0.00008 1.97049 A25 2.15587 -0.00005 0.00000 0.00044 0.00044 2.15631 A26 2.15466 -0.00001 0.00000 -0.00023 -0.00024 2.15443 A27 1.97265 0.00006 0.00000 -0.00021 -0.00021 1.97244 A28 2.09673 -0.00267 0.00000 -0.03178 -0.03178 2.06495 A29 2.23811 0.00035 0.00000 0.01105 0.01105 2.24916 D1 0.44837 0.00082 0.00000 0.01999 0.02002 0.46839 D2 -3.04084 -0.00024 0.00000 -0.00598 -0.00589 -3.04672 D3 -2.82698 0.00065 0.00000 0.01778 0.01772 -2.80926 D4 -0.03300 -0.00040 0.00000 -0.00819 -0.00819 -0.04119 D5 0.00484 -0.00022 0.00000 -0.00598 -0.00607 -0.00123 D6 2.99214 -0.00019 0.00000 -0.00660 -0.00671 2.98543 D7 -3.00427 -0.00003 0.00000 -0.00398 -0.00399 -3.00826 D8 -0.01696 0.00000 0.00000 -0.00460 -0.00463 -0.02159 D9 -0.36544 -0.00049 0.00000 -0.04282 -0.04264 -0.40809 D10 2.77134 -0.00049 0.00000 -0.04298 -0.04282 2.72852 D11 3.11282 0.00051 0.00000 -0.01824 -0.01818 3.09464 D12 -0.03358 0.00050 0.00000 -0.01839 -0.01836 -0.05193 D13 -0.12569 -0.00022 0.00000 0.05055 0.05059 -0.07511 D14 2.96902 0.00009 0.00000 0.09012 0.09020 3.05922 D15 3.02078 -0.00021 0.00000 0.05074 0.05080 3.07158 D16 -0.16768 0.00009 0.00000 0.09031 0.09041 -0.07728 D17 -0.01739 0.00003 0.00000 0.01022 0.01023 -0.00715 D18 3.13019 0.00026 0.00000 0.01748 0.01749 -3.13550 D19 3.11903 0.00002 0.00000 0.01002 0.01001 3.12903 D20 -0.01658 0.00025 0.00000 0.01728 0.01726 0.00068 D21 0.57210 0.00036 0.00000 -0.04140 -0.04140 0.53070 D22 -2.82982 -0.00032 0.00000 -0.05751 -0.05753 -2.88735 D23 -1.15525 -0.00038 0.00000 -0.04604 -0.04604 -1.20130 D24 -2.52437 0.00007 0.00000 -0.07947 -0.07952 -2.60389 D25 0.35690 -0.00061 0.00000 -0.09558 -0.09565 0.26124 D26 2.03146 -0.00067 0.00000 -0.08411 -0.08417 1.94729 D27 -0.00756 0.00008 0.00000 -0.01020 -0.01004 -0.01760 D28 3.13683 -0.00003 0.00000 -0.00786 -0.00770 3.12913 D29 3.08449 0.00043 0.00000 0.03205 0.03189 3.11638 D30 -0.05430 0.00032 0.00000 0.03439 0.03423 -0.02007 D31 -0.52231 -0.00011 0.00000 0.01895 0.01886 -0.50346 D32 2.77511 -0.00017 0.00000 0.01970 0.01962 2.79473 D33 2.89014 0.00058 0.00000 0.03615 0.03610 2.92624 D34 -0.09563 0.00051 0.00000 0.03689 0.03686 -0.05876 D35 1.14492 -0.00022 0.00000 0.01782 0.01776 1.16268 D36 -1.84085 -0.00029 0.00000 0.01856 0.01853 -1.82232 D37 1.22448 -0.00088 0.00000 -0.04606 -0.04613 1.17835 D38 -0.87194 0.00042 0.00000 -0.04539 -0.04528 -0.91722 D39 -3.00749 -0.00019 0.00000 -0.04871 -0.04876 -3.05625 D40 1.80184 0.00107 0.00000 0.09367 0.09367 1.89551 Item Value Threshold Converged? Maximum Force 0.002669 0.000450 NO RMS Force 0.000560 0.000300 NO Maximum Displacement 0.206122 0.001800 NO RMS Displacement 0.056434 0.001200 NO Predicted change in Energy=-2.650511D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.341859 0.413684 1.836027 2 6 0 -0.029448 -0.797021 1.233021 3 6 0 1.113023 -0.891006 0.299772 4 6 0 1.512722 0.390805 -0.340715 5 6 0 0.646503 1.560039 -0.028951 6 6 0 -0.000503 1.627139 1.197274 7 1 0 1.448810 -2.985475 0.541659 8 1 0 -0.959951 0.439161 2.735943 9 1 0 -0.370359 -1.732209 1.680777 10 6 0 1.732479 -2.058093 0.067882 11 6 0 2.577676 0.526915 -1.142855 12 1 0 0.757130 2.443890 -0.659972 13 1 0 -0.367339 2.571097 1.588155 14 1 0 3.251906 -0.283324 -1.383470 15 8 0 -2.761075 -0.599733 0.036328 16 8 0 -0.826473 0.785005 -1.053447 17 16 0 -1.464015 -0.438643 -0.542434 18 1 0 2.572385 -2.167895 -0.600959 19 1 0 2.853972 1.460248 -1.612811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388173 0.000000 3 C 2.485755 1.478184 0.000000 4 C 2.859755 2.503170 1.487623 0.000000 5 C 2.401902 2.757755 2.516609 1.488166 0.000000 6 C 1.413154 2.424597 2.895947 2.486721 1.388073 7 H 4.054154 2.729938 2.134963 3.490263 4.650913 8 H 1.092033 2.157025 3.464318 3.947439 3.388466 9 H 2.151690 1.091459 2.194361 3.484194 3.846566 10 C 3.679524 2.460130 1.341489 2.492459 3.778836 11 C 4.172559 3.767584 2.497375 1.340180 2.457144 12 H 3.399931 3.834792 3.488452 2.210882 1.091613 13 H 2.171755 3.403602 3.979643 3.465377 2.159895 14 H 4.875052 4.228143 2.788799 2.136949 3.467108 15 O 3.180965 2.988777 3.893955 4.403257 4.034906 16 O 2.953267 2.892402 2.898596 2.476936 1.954463 17 S 2.764556 2.310553 2.748648 3.096714 2.951724 18 H 4.593068 3.465878 2.138107 2.781648 4.234821 19 H 4.816962 4.637686 3.495322 2.135624 2.718730 6 7 8 9 10 6 C 0.000000 7 H 4.879196 0.000000 8 H 2.167795 4.727065 0.000000 9 H 3.414058 2.485486 2.485125 0.000000 10 C 4.226073 1.079338 4.539164 2.670123 0.000000 11 C 3.651534 4.055714 5.250484 4.665560 2.976997 12 H 2.165745 5.603601 4.301110 4.918348 4.663575 13 H 1.085547 5.938775 2.492741 4.304304 5.305645 14 H 4.570369 3.776096 5.935595 4.960814 2.750434 15 O 3.731959 4.865209 3.407532 3.114842 4.724388 16 O 2.541094 4.683780 3.807479 3.744380 3.986079 17 S 3.071792 4.018229 3.431090 2.795006 3.634925 18 H 4.925006 1.799009 5.514441 3.749118 1.079281 19 H 4.009047 5.136213 5.873695 5.606765 4.057241 11 12 13 14 15 11 C 0.000000 12 H 2.687444 0.000000 13 H 4.506685 2.516881 0.000000 14 H 1.081189 3.766305 5.484269 0.000000 15 O 5.582300 4.703855 4.265244 6.186428 0.000000 16 O 3.415089 2.326912 3.221643 4.228879 2.616829 17 S 4.198580 3.640920 3.847160 4.792847 1.429434 18 H 2.748761 4.956531 5.991014 2.150740 5.595630 19 H 1.080883 2.504436 4.675149 1.803051 6.204188 16 17 18 19 16 O 0.000000 17 S 1.471363 0.000000 18 H 4.525108 4.391613 0.000000 19 H 3.783453 4.836994 3.777111 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 0.560964 -0.395651 1.740199 2 6 0 0.204605 0.809411 1.150404 3 6 0 -1.045296 0.914601 0.368285 4 6 0 -1.556102 -0.369566 -0.182181 5 6 0 -0.686955 -1.555578 0.047155 6 6 0 0.109953 -1.613129 1.182220 7 1 0 -1.294180 3.022744 0.596002 8 1 0 1.288442 -0.418212 2.554326 9 1 0 0.623653 1.744470 1.526364 10 6 0 -1.659614 2.093264 0.186740 11 6 0 -2.718174 -0.493539 -0.838156 12 1 0 -0.899879 -2.450062 -0.541217 13 1 0 0.499840 -2.557999 1.547761 14 1 0 -3.396950 0.329874 -1.012011 15 8 0 2.754470 0.507256 -0.379195 16 8 0 0.661728 -0.846313 -1.176741 17 16 0 1.390275 0.370011 -0.783444 18 1 0 -2.575257 2.211670 -0.372209 19 1 0 -3.075960 -1.429089 -1.244414 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5444272 0.9445095 0.8619544 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 347.5825717200 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to ts\to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.011177 0.003051 -0.003162 Ang= 1.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.648514647588E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-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 -0.000350830 -0.001580222 -0.000805792 2 6 0.000820167 0.001668226 0.000994720 3 6 -0.000271765 0.000138246 0.000469031 4 6 -0.000226212 -0.000136565 -0.001337747 5 6 0.000724847 0.000842175 0.001905334 6 6 0.000506030 -0.000120681 -0.001413322 7 1 -0.000007647 -0.000007223 -0.000017514 8 1 -0.000025494 -0.000005107 -0.000125677 9 1 -0.000249983 -0.000010894 -0.000146543 10 6 0.000015544 0.000150064 -0.000002270 11 6 0.000157063 -0.000000287 0.000312078 12 1 -0.000311983 -0.000122733 -0.000045928 13 1 0.000028651 -0.000094157 -0.000004854 14 1 -0.000023034 -0.000000790 0.000050646 15 8 0.000611937 0.000266673 0.000129329 16 8 -0.000334047 -0.001825930 0.001403032 17 16 -0.001045036 0.000793983 -0.001364061 18 1 0.000005511 0.000050863 0.000012583 19 1 -0.000023720 -0.000005642 -0.000013044 ------------------------------------------------------------------- Cartesian Forces: Max 0.001905334 RMS 0.000686413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002907334 RMS 0.000475393 Search for a saddle point. Step number 19 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 2 6 14 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06655 0.00076 0.00843 0.01090 0.01179 Eigenvalues --- 0.01721 0.01876 0.01915 0.02005 0.02057 Eigenvalues --- 0.02312 0.02797 0.04177 0.04400 0.04499 Eigenvalues --- 0.06094 0.07041 0.07822 0.08528 0.08569 Eigenvalues --- 0.08746 0.10159 0.10531 0.10772 0.10856 Eigenvalues --- 0.10940 0.13874 0.14923 0.15224 0.15731 Eigenvalues --- 0.18018 0.25514 0.26193 0.26376 0.26886 Eigenvalues --- 0.26966 0.27336 0.27973 0.28132 0.28279 Eigenvalues --- 0.33948 0.37279 0.38563 0.39870 0.45126 Eigenvalues --- 0.51284 0.57174 0.61243 0.71242 0.75394 Eigenvalues --- 0.77079 Eigenvectors required to have negative eigenvalues: R12 D3 D1 D9 D12 1 0.77566 -0.19820 -0.19724 0.17140 -0.16230 R19 D21 D31 D23 D10 1 -0.15209 -0.14441 0.13530 -0.12458 0.12228 RFO step: Lambda0=3.720307763D-05 Lambda=-1.41417674D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02832596 RMS(Int)= 0.00024666 Iteration 2 RMS(Cart)= 0.00042854 RMS(Int)= 0.00003827 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00003827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62327 -0.00175 0.00000 0.00086 0.00087 2.62414 R2 2.67047 0.00006 0.00000 -0.00303 -0.00300 2.66747 R3 2.06364 -0.00009 0.00000 -0.00025 -0.00025 2.06339 R4 2.79336 -0.00037 0.00000 -0.00114 -0.00115 2.79221 R5 2.06256 0.00003 0.00000 0.00085 0.00085 2.06341 R6 2.81120 -0.00024 0.00000 0.00068 0.00065 2.81185 R7 2.53505 -0.00016 0.00000 -0.00006 -0.00006 2.53499 R8 2.81223 -0.00006 0.00000 0.00047 0.00046 2.81269 R9 2.53257 -0.00012 0.00000 -0.00029 -0.00029 2.53228 R10 2.62308 -0.00140 0.00000 0.00150 0.00151 2.62459 R11 2.06285 -0.00010 0.00000 0.00019 0.00019 2.06304 R12 3.69340 0.00079 0.00000 -0.02911 -0.02911 3.66429 R13 2.05139 -0.00009 0.00000 -0.00013 -0.00013 2.05126 R14 2.03965 0.00000 0.00000 -0.00007 -0.00007 2.03958 R15 2.03955 -0.00001 0.00000 0.00002 0.00002 2.03957 R16 2.04315 -0.00003 0.00000 -0.00002 -0.00002 2.04313 R17 2.04257 -0.00001 0.00000 -0.00008 -0.00008 2.04250 R18 2.70124 -0.00053 0.00000 0.00048 0.00048 2.70172 R19 2.78047 -0.00112 0.00000 0.00152 0.00152 2.78199 A1 2.09232 -0.00005 0.00000 -0.00213 -0.00215 2.09017 A2 2.10098 0.00004 0.00000 0.00089 0.00090 2.10189 A3 2.08194 0.00003 0.00000 0.00156 0.00157 2.08351 A4 2.09861 0.00030 0.00000 -0.00248 -0.00259 2.09602 A5 2.09300 -0.00017 0.00000 -0.00071 -0.00069 2.09231 A6 2.03301 -0.00003 0.00000 0.00027 0.00032 2.03333 A7 2.00943 0.00002 0.00000 0.00294 0.00277 2.01220 A8 2.11922 0.00018 0.00000 -0.00090 -0.00082 2.11840 A9 2.15452 -0.00019 0.00000 -0.00207 -0.00199 2.15254 A10 2.01573 -0.00040 0.00000 -0.00384 -0.00400 2.01173 A11 2.16362 0.00008 0.00000 0.00184 0.00192 2.16554 A12 2.10381 0.00032 0.00000 0.00199 0.00206 2.10587 A13 2.08790 0.00025 0.00000 0.00475 0.00467 2.09256 A14 2.04436 -0.00016 0.00000 0.00016 0.00019 2.04455 A15 1.58810 0.00068 0.00000 -0.00681 -0.00680 1.58129 A16 2.11619 -0.00003 0.00000 -0.00268 -0.00266 2.11353 A17 1.70212 -0.00075 0.00000 -0.00572 -0.00569 1.69643 A18 1.66538 -0.00012 0.00000 0.00475 0.00474 1.67011 A19 2.06052 0.00007 0.00000 0.00063 0.00061 2.06113 A20 2.09705 -0.00004 0.00000 -0.00005 -0.00004 2.09702 A21 2.11489 -0.00004 0.00000 -0.00094 -0.00093 2.11396 A22 2.15349 0.00004 0.00000 0.00028 0.00028 2.15377 A23 2.15914 -0.00007 0.00000 -0.00031 -0.00031 2.15883 A24 1.97049 0.00003 0.00000 0.00004 0.00004 1.97053 A25 2.15631 -0.00005 0.00000 -0.00039 -0.00039 2.15592 A26 2.15443 0.00001 0.00000 0.00001 0.00001 2.15443 A27 1.97244 0.00004 0.00000 0.00039 0.00039 1.97283 A28 2.06495 0.00291 0.00000 0.01854 0.01854 2.08349 A29 2.24916 -0.00037 0.00000 -0.00322 -0.00322 2.24594 D1 0.46839 -0.00033 0.00000 0.00455 0.00448 0.47287 D2 -3.04672 0.00000 0.00000 -0.00433 -0.00439 -3.05111 D3 -2.80926 -0.00015 0.00000 0.00741 0.00739 -2.80187 D4 -0.04119 0.00017 0.00000 -0.00147 -0.00149 -0.04268 D5 -0.00123 0.00029 0.00000 0.00984 0.00984 0.00861 D6 2.98543 0.00024 0.00000 0.00718 0.00721 2.99264 D7 -3.00826 0.00012 0.00000 0.00705 0.00702 -3.00124 D8 -0.02159 0.00007 0.00000 0.00440 0.00439 -0.01721 D9 -0.40809 0.00006 0.00000 -0.02915 -0.02919 -0.43727 D10 2.72852 0.00012 0.00000 -0.03411 -0.03414 2.69439 D11 3.09464 -0.00022 0.00000 -0.02038 -0.02042 3.07422 D12 -0.05193 -0.00016 0.00000 -0.02534 -0.02537 -0.07730 D13 -0.07511 0.00025 0.00000 0.03674 0.03673 -0.03838 D14 3.05922 -0.00001 0.00000 0.03474 0.03475 3.09397 D15 3.07158 0.00019 0.00000 0.04180 0.04178 3.11336 D16 -0.07728 -0.00007 0.00000 0.03981 0.03980 -0.03747 D17 -0.00715 -0.00002 0.00000 0.00608 0.00607 -0.00109 D18 -3.13550 -0.00001 0.00000 0.00550 0.00548 -3.13002 D19 3.12903 0.00005 0.00000 0.00072 0.00073 3.12976 D20 0.00068 0.00005 0.00000 0.00013 0.00014 0.00082 D21 0.53070 -0.00035 0.00000 -0.02350 -0.02349 0.50721 D22 -2.88735 -0.00012 0.00000 -0.01530 -0.01527 -2.90262 D23 -1.20130 0.00009 0.00000 -0.01347 -0.01344 -1.21474 D24 -2.60389 -0.00010 0.00000 -0.02158 -0.02159 -2.62549 D25 0.26124 0.00013 0.00000 -0.01338 -0.01337 0.24788 D26 1.94729 0.00034 0.00000 -0.01155 -0.01154 1.93575 D27 -0.01760 0.00011 0.00000 0.00440 0.00440 -0.01320 D28 3.12913 0.00012 0.00000 0.00238 0.00238 3.13151 D29 3.11638 -0.00016 0.00000 0.00229 0.00230 3.11868 D30 -0.02007 -0.00016 0.00000 0.00027 0.00028 -0.01980 D31 -0.50346 -0.00002 0.00000 -0.00191 -0.00186 -0.50531 D32 2.79473 0.00004 0.00000 0.00069 0.00071 2.79544 D33 2.92624 -0.00025 0.00000 -0.01098 -0.01094 2.91530 D34 -0.05876 -0.00019 0.00000 -0.00838 -0.00836 -0.06713 D35 1.16268 0.00038 0.00000 -0.01230 -0.01228 1.15040 D36 -1.82232 0.00044 0.00000 -0.00970 -0.00971 -1.83203 D37 1.17835 0.00035 0.00000 0.02035 0.02034 1.19869 D38 -0.91722 0.00006 0.00000 0.01720 0.01721 -0.90001 D39 -3.05625 0.00026 0.00000 0.02005 0.02005 -3.03620 D40 1.89551 -0.00084 0.00000 -0.04877 -0.04877 1.84674 Item Value Threshold Converged? Maximum Force 0.002907 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.100384 0.001800 NO RMS Displacement 0.028220 0.001200 NO Predicted change in Energy=-5.320872D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.356602 0.400267 1.824690 2 6 0 -0.041471 -0.805657 1.212527 3 6 0 1.116664 -0.892421 0.299063 4 6 0 1.512370 0.387207 -0.349023 5 6 0 0.652454 1.557296 -0.022216 6 6 0 -0.000380 1.616079 1.202251 7 1 0 1.478898 -2.978920 0.570726 8 1 0 -0.984244 0.419609 2.717964 9 1 0 -0.389595 -1.744309 1.648430 10 6 0 1.758396 -2.052282 0.093117 11 6 0 2.566401 0.520739 -1.165634 12 1 0 0.764524 2.447098 -0.644737 13 1 0 -0.361734 2.558913 1.600684 14 1 0 3.233173 -0.292141 -1.417802 15 8 0 -2.767592 -0.546612 0.061510 16 8 0 -0.809859 0.792991 -1.040752 17 16 0 -1.478742 -0.420868 -0.544344 18 1 0 2.613615 -2.156109 -0.557031 19 1 0 2.839309 1.453705 -1.638198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388634 0.000000 3 C 2.483767 1.477573 0.000000 4 C 2.866750 2.505151 1.487967 0.000000 5 C 2.401660 2.754935 2.513926 1.488410 0.000000 6 C 1.411567 2.422106 2.890694 2.490982 1.388873 7 H 4.044799 2.728828 2.135062 3.489681 4.648854 8 H 1.091901 2.157879 3.462127 3.954812 3.388466 9 H 2.152060 1.091911 2.194385 3.485779 3.844154 10 C 3.672405 2.458998 1.341458 2.491410 3.776964 11 C 4.183359 3.770407 2.498818 1.340024 2.458668 12 H 3.397721 3.831380 3.488145 2.211306 1.091715 13 H 2.170243 3.401994 3.973863 3.468419 2.160005 14 H 4.886683 4.231503 2.790622 2.136578 3.468167 15 O 3.133409 2.970468 3.906848 4.399845 4.016236 16 O 2.927530 2.867640 2.889154 2.456807 1.939056 17 S 2.746959 2.302261 2.769446 3.104495 2.954276 18 H 4.585831 3.464756 2.137911 2.779292 4.233386 19 H 4.828578 4.640069 3.496397 2.135452 2.721114 6 7 8 9 10 6 C 0.000000 7 H 4.868378 0.000000 8 H 2.167236 4.714627 0.000000 9 H 3.412150 2.485353 2.485970 0.000000 10 C 4.216674 1.079299 4.530137 2.669778 0.000000 11 C 3.659920 4.055270 5.263045 4.667688 2.976199 12 H 2.164957 5.606189 4.298449 4.915130 4.666544 13 H 1.085478 5.925904 2.492480 4.303576 5.294414 14 H 4.578411 3.774984 5.949602 4.963368 2.748807 15 O 3.692693 4.920173 3.342253 3.099622 4.769969 16 O 2.522657 4.697082 3.781240 3.721050 3.997145 17 S 3.063544 4.066281 3.404935 2.783163 3.680615 18 H 4.915022 1.799009 5.504953 3.748721 1.079292 19 H 4.019745 5.135974 5.887704 5.608479 4.056817 11 12 13 14 15 11 C 0.000000 12 H 2.688672 0.000000 13 H 4.514493 2.514533 0.000000 14 H 1.081178 3.767664 5.492096 0.000000 15 O 5.576433 4.683688 4.219181 6.185653 0.000000 16 O 3.389520 2.317667 3.208813 4.203068 2.615767 17 S 4.199500 3.642465 3.837701 4.793917 1.429688 18 H 2.745567 4.961487 5.978283 2.144565 5.650704 19 H 1.080843 2.505699 4.685992 1.803242 6.190930 16 17 18 19 16 O 0.000000 17 S 1.472168 0.000000 18 H 4.544376 4.445065 0.000000 19 H 3.756316 4.832815 3.774999 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 0.587928 -0.310322 1.733843 2 6 0 0.204255 0.863152 1.098186 3 6 0 -1.064277 0.915673 0.342350 4 6 0 -1.553264 -0.392707 -0.170564 5 6 0 -0.667301 -1.555681 0.108588 6 6 0 0.142013 -1.554155 1.237294 7 1 0 -1.369805 3.019951 0.535110 8 1 0 1.328571 -0.288151 2.535842 9 1 0 0.615039 1.819680 1.427703 10 6 0 -1.718018 2.071899 0.154541 11 6 0 -2.707577 -0.556170 -0.831251 12 1 0 -0.868536 -2.478035 -0.439690 13 1 0 0.545271 -2.478104 1.639739 14 1 0 -3.395167 0.251434 -1.040874 15 8 0 2.750906 0.494112 -0.385748 16 8 0 0.652933 -0.875175 -1.137942 17 16 0 1.391950 0.354385 -0.807317 18 1 0 -2.651186 2.151778 -0.381827 19 1 0 -3.048641 -1.510353 -1.207325 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5577122 0.9420181 0.8612603 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 347.8584644734 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to ts\to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999823 0.017659 -0.001827 -0.006211 Ang= 2.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.646574159509E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-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 0.000387747 0.000307316 0.000155089 2 6 -0.000372794 0.000070079 -0.000082344 3 6 0.000329289 -0.000222604 -0.000156836 4 6 0.000112971 -0.000006942 0.000233422 5 6 -0.000620488 -0.000127744 -0.000680668 6 6 0.000048927 -0.000077500 0.000620854 7 1 0.000022404 0.000007475 0.000034145 8 1 -0.000064791 -0.000023998 -0.000029946 9 1 -0.000008944 0.000067653 -0.000084519 10 6 -0.000105504 0.000012404 -0.000163118 11 6 0.000075953 -0.000031531 0.000214370 12 1 0.000064700 0.000055221 0.000035289 13 1 0.000105487 0.000034890 0.000032389 14 1 -0.000019816 -0.000003203 -0.000001695 15 8 -0.000417791 0.000037441 -0.000116682 16 8 -0.000186238 0.000206275 -0.000397698 17 16 0.000670237 -0.000315851 0.000399407 18 1 -0.000010956 0.000013182 -0.000012708 19 1 -0.000010393 -0.000002563 0.000001249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000680668 RMS 0.000236718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000571378 RMS 0.000163038 Search for a saddle point. Step number 20 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 6 13 14 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07123 0.00055 0.00855 0.01067 0.01144 Eigenvalues --- 0.01720 0.01876 0.01885 0.02016 0.02062 Eigenvalues --- 0.02316 0.02807 0.04316 0.04400 0.04572 Eigenvalues --- 0.06135 0.07042 0.07919 0.08531 0.08578 Eigenvalues --- 0.08754 0.10148 0.10521 0.10772 0.10856 Eigenvalues --- 0.10930 0.13886 0.14921 0.15216 0.15774 Eigenvalues --- 0.18030 0.25527 0.26190 0.26377 0.26886 Eigenvalues --- 0.26966 0.27331 0.27973 0.28132 0.28285 Eigenvalues --- 0.33873 0.37263 0.38552 0.39813 0.45124 Eigenvalues --- 0.51234 0.57126 0.61230 0.70854 0.75388 Eigenvalues --- 0.77060 Eigenvectors required to have negative eigenvalues: R12 D3 D1 D9 R19 1 0.77796 -0.19573 -0.19359 0.16914 -0.16278 D12 D21 D31 D10 R2 1 -0.15619 -0.13814 0.12926 0.12608 0.12239 RFO step: Lambda0=1.705970702D-06 Lambda=-5.98631010D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04882934 RMS(Int)= 0.00049829 Iteration 2 RMS(Cart)= 0.00089364 RMS(Int)= 0.00011583 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00011583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62414 0.00012 0.00000 -0.00207 -0.00202 2.62212 R2 2.66747 -0.00026 0.00000 0.00204 0.00214 2.66962 R3 2.06339 0.00001 0.00000 0.00017 0.00017 2.06357 R4 2.79221 0.00021 0.00000 -0.00011 -0.00017 2.79204 R5 2.06341 -0.00009 0.00000 -0.00048 -0.00048 2.06293 R6 2.81185 -0.00013 0.00000 0.00002 -0.00009 2.81176 R7 2.53499 -0.00005 0.00000 0.00004 0.00004 2.53503 R8 2.81269 0.00009 0.00000 0.00023 0.00019 2.81288 R9 2.53228 -0.00010 0.00000 -0.00044 -0.00044 2.53184 R10 2.62459 0.00035 0.00000 -0.00129 -0.00123 2.62336 R11 2.06304 0.00003 0.00000 -0.00041 -0.00041 2.06263 R12 3.66429 0.00004 0.00000 0.00731 0.00731 3.67159 R13 2.05126 0.00001 0.00000 -0.00019 -0.00019 2.05107 R14 2.03958 0.00000 0.00000 -0.00007 -0.00007 2.03951 R15 2.03957 0.00000 0.00000 -0.00005 -0.00005 2.03952 R16 2.04313 -0.00001 0.00000 0.00002 0.00002 2.04316 R17 2.04250 -0.00001 0.00000 -0.00001 -0.00001 2.04248 R18 2.70172 0.00032 0.00000 -0.00108 -0.00108 2.70064 R19 2.78199 0.00021 0.00000 -0.00166 -0.00166 2.78033 A1 2.09017 0.00000 0.00000 0.00245 0.00234 2.09250 A2 2.10189 -0.00003 0.00000 -0.00068 -0.00063 2.10126 A3 2.08351 0.00001 0.00000 -0.00171 -0.00164 2.08187 A4 2.09602 0.00005 0.00000 0.00640 0.00606 2.10207 A5 2.09231 -0.00001 0.00000 -0.00058 -0.00048 2.09183 A6 2.03333 -0.00006 0.00000 -0.00079 -0.00065 2.03268 A7 2.01220 -0.00014 0.00000 -0.00086 -0.00141 2.01079 A8 2.11840 0.00014 0.00000 0.00197 0.00222 2.12062 A9 2.15254 0.00000 0.00000 -0.00101 -0.00077 2.15177 A10 2.01173 0.00007 0.00000 0.00117 0.00064 2.01237 A11 2.16554 -0.00013 0.00000 -0.00097 -0.00073 2.16481 A12 2.10587 0.00006 0.00000 -0.00029 -0.00005 2.10582 A13 2.09256 -0.00009 0.00000 -0.00549 -0.00571 2.08686 A14 2.04455 0.00006 0.00000 0.00061 0.00071 2.04526 A15 1.58129 -0.00040 0.00000 0.01182 0.01181 1.59311 A16 2.11353 -0.00002 0.00000 0.00297 0.00306 2.11659 A17 1.69643 0.00047 0.00000 -0.00166 -0.00162 1.69481 A18 1.67011 0.00010 0.00000 -0.00301 -0.00302 1.66709 A19 2.06113 -0.00006 0.00000 -0.00086 -0.00095 2.06018 A20 2.09702 0.00004 0.00000 -0.00033 -0.00028 2.09674 A21 2.11396 0.00001 0.00000 0.00106 0.00111 2.11507 A22 2.15377 0.00001 0.00000 0.00019 0.00019 2.15396 A23 2.15883 -0.00002 0.00000 -0.00032 -0.00032 2.15851 A24 1.97053 0.00001 0.00000 0.00013 0.00013 1.97065 A25 2.15592 -0.00001 0.00000 -0.00024 -0.00024 2.15568 A26 2.15443 0.00000 0.00000 0.00023 0.00023 2.15466 A27 1.97283 0.00001 0.00000 0.00001 0.00001 1.97284 A28 2.08349 -0.00054 0.00000 -0.00320 -0.00320 2.08029 A29 2.24594 -0.00029 0.00000 0.00280 0.00280 2.24873 D1 0.47287 0.00025 0.00000 -0.01433 -0.01446 0.45841 D2 -3.05111 0.00016 0.00000 0.00051 0.00042 -3.05069 D3 -2.80187 0.00005 0.00000 -0.01395 -0.01401 -2.81589 D4 -0.04268 -0.00004 0.00000 0.00090 0.00087 -0.04180 D5 0.00861 -0.00010 0.00000 -0.01066 -0.01067 -0.00206 D6 2.99264 -0.00015 0.00000 -0.01143 -0.01139 2.98125 D7 -3.00124 0.00009 0.00000 -0.01111 -0.01119 -3.01243 D8 -0.01721 0.00005 0.00000 -0.01189 -0.01191 -0.02911 D9 -0.43727 -0.00008 0.00000 0.05427 0.05424 -0.38303 D10 2.69439 -0.00007 0.00000 0.06457 0.06458 2.75897 D11 3.07422 0.00000 0.00000 0.03993 0.03987 3.11410 D12 -0.07730 0.00001 0.00000 0.05024 0.05021 -0.02709 D13 -0.03838 -0.00020 0.00000 -0.06518 -0.06516 -0.10354 D14 3.09397 -0.00013 0.00000 -0.07646 -0.07644 3.01753 D15 3.11336 -0.00022 0.00000 -0.07573 -0.07572 3.03764 D16 -0.03747 -0.00014 0.00000 -0.08701 -0.08700 -0.12448 D17 -0.00109 -0.00004 0.00000 -0.00965 -0.00966 -0.01075 D18 -3.13002 -0.00002 0.00000 -0.00884 -0.00886 -3.13888 D19 3.12976 -0.00003 0.00000 0.00151 0.00152 3.13128 D20 0.00082 -0.00001 0.00000 0.00231 0.00233 0.00315 D21 0.50721 0.00030 0.00000 0.04285 0.04283 0.55004 D22 -2.90262 0.00009 0.00000 0.03564 0.03567 -2.86695 D23 -1.21474 0.00000 0.00000 0.03842 0.03844 -1.17629 D24 -2.62549 0.00023 0.00000 0.05372 0.05370 -2.57178 D25 0.24788 0.00002 0.00000 0.04652 0.04654 0.29441 D26 1.93575 -0.00007 0.00000 0.04929 0.04932 1.98507 D27 -0.01320 -0.00003 0.00000 0.00199 0.00199 -0.01121 D28 3.13151 -0.00004 0.00000 0.00272 0.00272 3.13423 D29 3.11868 0.00005 0.00000 -0.00986 -0.00986 3.10882 D30 -0.01980 0.00003 0.00000 -0.00914 -0.00914 -0.02893 D31 -0.50531 -0.00014 0.00000 -0.00238 -0.00229 -0.50760 D32 2.79544 -0.00010 0.00000 -0.00146 -0.00142 2.79402 D33 2.91530 0.00007 0.00000 0.00556 0.00562 2.92092 D34 -0.06713 0.00011 0.00000 0.00648 0.00649 -0.06064 D35 1.15040 -0.00035 0.00000 0.00947 0.00952 1.15992 D36 -1.83203 -0.00030 0.00000 0.01039 0.01038 -1.82165 D37 1.19869 -0.00005 0.00000 -0.00299 -0.00309 1.19560 D38 -0.90001 0.00006 0.00000 0.00090 0.00100 -0.89901 D39 -3.03620 -0.00003 0.00000 -0.00118 -0.00118 -3.03738 D40 1.84674 0.00057 0.00000 0.00154 0.00154 1.84828 Item Value Threshold Converged? Maximum Force 0.000571 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.151463 0.001800 NO RMS Displacement 0.048818 0.001200 NO Predicted change in Energy=-3.050024D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.342180 0.417192 1.828010 2 6 0 -0.021417 -0.795633 1.235134 3 6 0 1.112276 -0.891404 0.292517 4 6 0 1.517530 0.391106 -0.343757 5 6 0 0.638422 1.554741 -0.045780 6 6 0 -0.009785 1.627513 1.179655 7 1 0 1.432411 -2.991266 0.509291 8 1 0 -0.957636 0.445766 2.729590 9 1 0 -0.353046 -1.729172 1.693651 10 6 0 1.718701 -2.061476 0.042022 11 6 0 2.602602 0.534894 -1.116404 12 1 0 0.738737 2.432534 -0.686704 13 1 0 -0.386614 2.571261 1.560947 14 1 0 3.288344 -0.270980 -1.338439 15 8 0 -2.762431 -0.579650 0.094663 16 8 0 -0.825838 0.759936 -1.045369 17 16 0 -1.479389 -0.449511 -0.521158 18 1 0 2.550247 -2.171164 -0.637181 19 1 0 2.884650 1.469898 -1.579463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387565 0.000000 3 C 2.487089 1.477484 0.000000 4 C 2.859332 2.503918 1.487921 0.000000 5 C 2.401393 2.756880 2.514479 1.488511 0.000000 6 C 1.412702 2.423809 2.896719 2.486398 1.388222 7 H 4.062731 2.731532 2.135157 3.489323 4.648085 8 H 1.091992 2.156612 3.465817 3.946504 3.388200 9 H 2.150593 1.091655 2.193673 3.485063 3.846130 10 C 3.685212 2.460465 1.341480 2.490875 3.775147 11 C 4.165954 3.766366 2.498091 1.339791 2.458521 12 H 3.399084 3.833061 3.485250 2.211686 1.091498 13 H 2.171015 3.402278 3.980658 3.465073 2.159996 14 H 4.866281 4.225288 2.789303 2.136242 3.467897 15 O 3.139395 2.976656 3.892260 4.410515 4.017605 16 O 2.933890 2.875340 2.876308 2.473796 1.942923 17 S 2.750093 2.308689 2.752102 3.117632 2.954341 18 H 4.598141 3.465705 2.137729 2.778099 4.229326 19 H 4.809522 4.636789 3.495907 2.135364 2.721199 6 7 8 9 10 6 C 0.000000 7 H 4.884919 0.000000 8 H 2.167312 4.738696 0.000000 9 H 3.413115 2.486653 2.483759 0.000000 10 C 4.229718 1.079264 4.546655 2.670288 0.000000 11 C 3.645582 4.055371 5.241651 4.664575 2.977310 12 H 2.166019 5.597248 4.300696 4.917100 4.656984 13 H 1.085377 5.946136 2.491891 4.302611 5.310531 14 H 4.563192 3.776049 5.923759 4.957783 2.752331 15 O 3.691318 4.856389 3.354341 3.111800 4.720077 16 O 2.523760 4.646307 3.790302 3.731142 3.951894 17 S 3.060478 4.000115 3.411907 2.794917 3.625380 18 H 4.927941 1.799033 5.521659 3.749299 1.079267 19 H 4.001916 5.135550 5.863441 5.606246 4.057001 11 12 13 14 15 11 C 0.000000 12 H 2.694378 0.000000 13 H 4.500045 2.517457 0.000000 14 H 1.081191 3.772829 5.476320 0.000000 15 O 5.611815 4.684224 4.209837 6.225828 0.000000 16 O 3.436552 2.318215 3.204169 4.251490 2.616210 17 S 4.240993 3.640559 3.828104 4.840567 1.429115 18 H 2.748663 4.947531 5.995625 2.155748 5.594020 19 H 1.080836 2.515677 4.666513 1.803252 6.236414 16 17 18 19 16 O 0.000000 17 S 1.471288 0.000000 18 H 4.489534 4.383550 0.000000 19 H 3.815366 4.883541 3.775852 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 0.573256 -0.411782 1.718861 2 6 0 0.206816 0.799693 1.150188 3 6 0 -1.043115 0.913018 0.370580 4 6 0 -1.567038 -0.367588 -0.176652 5 6 0 -0.687178 -1.551639 0.022182 6 6 0 0.121762 -1.622622 1.148120 7 1 0 -1.273053 3.024918 0.584831 8 1 0 1.306267 -0.443189 2.527660 9 1 0 0.623821 1.730672 1.538898 10 6 0 -1.646275 2.096182 0.181140 11 6 0 -2.751883 -0.492205 -0.789557 12 1 0 -0.898833 -2.436949 -0.580144 13 1 0 0.521817 -2.570494 1.493864 14 1 0 -3.439544 0.329834 -0.932202 15 8 0 2.757264 0.482405 -0.351486 16 8 0 0.646143 -0.818210 -1.185827 17 16 0 1.398437 0.380036 -0.782161 18 1 0 -2.560325 2.218932 -0.379451 19 1 0 -3.120467 -1.426206 -1.189551 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5634748 0.9445131 0.8579330 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 347.8401039537 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to ts\to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999738 -0.021602 -0.000365 0.007535 Ang= -2.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.646279678659E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-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 0.000370933 0.000226344 0.000287242 2 6 0.000096855 0.000220783 0.000040730 3 6 0.000119674 -0.000020165 -0.000018685 4 6 -0.000054289 -0.000022514 -0.000084551 5 6 0.000012299 0.000194118 0.000175547 6 6 0.000063829 -0.000230090 0.000171857 7 1 0.000016320 -0.000001123 0.000022241 8 1 -0.000096657 -0.000024874 -0.000050630 9 1 -0.000155883 -0.000043837 -0.000143506 10 6 0.000106586 0.000016921 0.000144499 11 6 -0.000016045 -0.000000242 -0.000032763 12 1 -0.000047402 0.000022525 0.000002334 13 1 0.000151611 0.000032866 0.000084771 14 1 0.000009193 0.000004993 0.000015799 15 8 -0.000443332 0.000079856 -0.000083040 16 8 -0.000301079 -0.000374413 -0.000204299 17 16 0.000194503 -0.000072071 -0.000286020 18 1 -0.000013375 -0.000002400 -0.000026619 19 1 -0.000013739 -0.000006677 -0.000014906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443332 RMS 0.000148022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001747243 RMS 0.000267405 Search for a saddle point. Step number 21 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 2 6 14 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06503 0.00217 0.00911 0.01031 0.01135 Eigenvalues --- 0.01721 0.01882 0.01913 0.02023 0.02068 Eigenvalues --- 0.02325 0.02812 0.04347 0.04403 0.04645 Eigenvalues --- 0.06126 0.07105 0.07968 0.08533 0.08582 Eigenvalues --- 0.08760 0.10156 0.10542 0.10772 0.10856 Eigenvalues --- 0.10948 0.13898 0.14928 0.15307 0.15843 Eigenvalues --- 0.18096 0.25499 0.26184 0.26377 0.26886 Eigenvalues --- 0.26966 0.27339 0.27973 0.28134 0.28284 Eigenvalues --- 0.33739 0.37280 0.38573 0.39845 0.45216 Eigenvalues --- 0.51262 0.57258 0.61266 0.71141 0.75397 Eigenvalues --- 0.77068 Eigenvectors required to have negative eigenvalues: R12 D1 D3 D9 R19 1 0.77468 -0.20338 -0.20282 0.19108 -0.15847 D10 D12 D31 D21 R2 1 0.15001 -0.13591 0.13580 -0.13051 0.12012 RFO step: Lambda0=9.948648759D-06 Lambda=-5.89234939D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02277155 RMS(Int)= 0.00011268 Iteration 2 RMS(Cart)= 0.00020215 RMS(Int)= 0.00002827 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62212 0.00000 0.00000 0.00196 0.00196 2.62408 R2 2.66962 -0.00024 0.00000 -0.00249 -0.00246 2.66716 R3 2.06357 0.00001 0.00000 -0.00004 -0.00004 2.06353 R4 2.79204 0.00005 0.00000 0.00077 0.00074 2.79279 R5 2.06293 0.00002 0.00000 0.00008 0.00008 2.06301 R6 2.81176 -0.00008 0.00000 0.00019 0.00017 2.81193 R7 2.53503 0.00001 0.00000 -0.00021 -0.00021 2.53482 R8 2.81288 0.00001 0.00000 0.00021 0.00022 2.81310 R9 2.53184 0.00000 0.00000 0.00008 0.00008 2.53192 R10 2.62336 0.00010 0.00000 0.00151 0.00153 2.62489 R11 2.06263 0.00001 0.00000 0.00007 0.00007 2.06270 R12 3.67159 0.00086 0.00000 -0.00117 -0.00117 3.67042 R13 2.05107 0.00001 0.00000 0.00020 0.00020 2.05127 R14 2.03951 0.00001 0.00000 0.00004 0.00004 2.03955 R15 2.03952 0.00001 0.00000 0.00008 0.00008 2.03960 R16 2.04316 0.00000 0.00000 -0.00004 -0.00004 2.04312 R17 2.04248 0.00000 0.00000 -0.00001 -0.00001 2.04247 R18 2.70064 0.00035 0.00000 0.00155 0.00155 2.70219 R19 2.78033 -0.00003 0.00000 0.00190 0.00190 2.78223 A1 2.09250 -0.00008 0.00000 -0.00194 -0.00199 2.09051 A2 2.10126 0.00002 0.00000 -0.00001 0.00001 2.10127 A3 2.08187 0.00005 0.00000 0.00143 0.00146 2.08332 A4 2.10207 0.00004 0.00000 -0.00389 -0.00399 2.09809 A5 2.09183 -0.00001 0.00000 0.00093 0.00096 2.09279 A6 2.03268 -0.00003 0.00000 0.00047 0.00051 2.03319 A7 2.01079 -0.00007 0.00000 0.00012 -0.00002 2.01077 A8 2.12062 0.00002 0.00000 -0.00066 -0.00060 2.12002 A9 2.15177 0.00005 0.00000 0.00055 0.00061 2.15238 A10 2.01237 0.00002 0.00000 -0.00050 -0.00060 2.01176 A11 2.16481 0.00000 0.00000 0.00028 0.00033 2.16515 A12 2.10582 -0.00002 0.00000 0.00025 0.00030 2.10612 A13 2.08686 -0.00012 0.00000 0.00037 0.00034 2.08720 A14 2.04526 0.00003 0.00000 0.00097 0.00098 2.04624 A15 1.59311 -0.00007 0.00000 -0.00731 -0.00730 1.58580 A16 2.11659 0.00003 0.00000 -0.00143 -0.00141 2.11518 A17 1.69481 0.00070 0.00000 0.00794 0.00794 1.70275 A18 1.66709 -0.00041 0.00000 -0.00064 -0.00064 1.66646 A19 2.06018 0.00009 0.00000 0.00049 0.00046 2.06065 A20 2.09674 -0.00002 0.00000 0.00055 0.00057 2.09731 A21 2.11507 -0.00006 0.00000 -0.00085 -0.00083 2.11424 A22 2.15396 0.00000 0.00000 0.00000 0.00000 2.15395 A23 2.15851 -0.00001 0.00000 -0.00006 -0.00006 2.15845 A24 1.97065 0.00000 0.00000 0.00007 0.00007 1.97072 A25 2.15568 0.00000 0.00000 0.00005 0.00005 2.15573 A26 2.15466 0.00000 0.00000 -0.00014 -0.00014 2.15452 A27 1.97284 0.00000 0.00000 0.00009 0.00009 1.97293 A28 2.08029 0.00175 0.00000 0.00093 0.00093 2.08122 A29 2.24873 -0.00042 0.00000 -0.00526 -0.00526 2.24347 D1 0.45841 0.00014 0.00000 0.01270 0.01267 0.47108 D2 -3.05069 0.00012 0.00000 0.00503 0.00500 -3.04569 D3 -2.81589 0.00005 0.00000 0.00830 0.00828 -2.80760 D4 -0.04180 0.00003 0.00000 0.00063 0.00062 -0.04119 D5 -0.00206 0.00001 0.00000 0.00592 0.00590 0.00384 D6 2.98125 0.00008 0.00000 0.00724 0.00723 2.98849 D7 -3.01243 0.00010 0.00000 0.01037 0.01035 -3.00207 D8 -0.02911 0.00017 0.00000 0.01169 0.01168 -0.01743 D9 -0.38303 -0.00011 0.00000 -0.03090 -0.03090 -0.41393 D10 2.75897 -0.00018 0.00000 -0.03718 -0.03717 2.72179 D11 3.11410 -0.00009 0.00000 -0.02361 -0.02362 3.09047 D12 -0.02709 -0.00017 0.00000 -0.02989 -0.02990 -0.05699 D13 -0.10354 -0.00006 0.00000 0.02949 0.02949 -0.07405 D14 3.01753 -0.00013 0.00000 0.03104 0.03104 3.04857 D15 3.03764 0.00001 0.00000 0.03590 0.03590 3.07354 D16 -0.12448 -0.00006 0.00000 0.03745 0.03745 -0.08703 D17 -0.01075 0.00002 0.00000 0.00354 0.00354 -0.00721 D18 -3.13888 0.00001 0.00000 0.00278 0.00278 -3.13610 D19 3.13128 -0.00006 0.00000 -0.00326 -0.00326 3.12803 D20 0.00315 -0.00006 0.00000 -0.00401 -0.00401 -0.00086 D21 0.55004 0.00014 0.00000 -0.01282 -0.01283 0.53721 D22 -2.86695 -0.00011 0.00000 -0.01338 -0.01338 -2.88033 D23 -1.17629 -0.00061 0.00000 -0.01781 -0.01782 -1.19411 D24 -2.57178 0.00021 0.00000 -0.01432 -0.01432 -2.58610 D25 0.29441 -0.00004 0.00000 -0.01487 -0.01487 0.27954 D26 1.98507 -0.00054 0.00000 -0.01931 -0.01931 1.96576 D27 -0.01121 0.00002 0.00000 0.00021 0.00021 -0.01100 D28 3.13423 0.00002 0.00000 -0.00068 -0.00068 3.13355 D29 3.10882 -0.00005 0.00000 0.00183 0.00183 3.11064 D30 -0.02893 -0.00006 0.00000 0.00094 0.00094 -0.02800 D31 -0.50760 -0.00014 0.00000 -0.00637 -0.00636 -0.51396 D32 2.79402 -0.00021 0.00000 -0.00784 -0.00784 2.78618 D33 2.92092 0.00013 0.00000 -0.00619 -0.00619 2.91474 D34 -0.06064 0.00005 0.00000 -0.00766 -0.00766 -0.06831 D35 1.15992 0.00016 0.00000 -0.01018 -0.01018 1.14974 D36 -1.82165 0.00009 0.00000 -0.01165 -0.01166 -1.83330 D37 1.19560 0.00013 0.00000 0.00594 0.00590 1.20150 D38 -0.89901 0.00020 0.00000 0.00593 0.00596 -0.89305 D39 -3.03738 0.00012 0.00000 0.00599 0.00599 -3.03139 D40 1.84828 0.00051 0.00000 0.00429 0.00429 1.85257 Item Value Threshold Converged? Maximum Force 0.001747 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.068880 0.001800 NO RMS Displacement 0.022789 0.001200 NO Predicted change in Energy=-2.481884D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.344593 0.410463 1.829335 2 6 0 -0.032067 -0.799462 1.223834 3 6 0 1.113202 -0.891966 0.294358 4 6 0 1.513230 0.389283 -0.347946 5 6 0 0.641457 1.555208 -0.037079 6 6 0 -0.001521 1.622318 1.192346 7 1 0 1.456260 -2.984884 0.540419 8 1 0 -0.964241 0.434669 2.728143 9 1 0 -0.374803 -1.735490 1.669011 10 6 0 1.737481 -2.057072 0.066148 11 6 0 2.586527 0.529684 -1.137548 12 1 0 0.743138 2.438118 -0.670780 13 1 0 -0.365015 2.566826 1.584843 14 1 0 3.265813 -0.278444 -1.370854 15 8 0 -2.771904 -0.562519 0.071435 16 8 0 -0.819632 0.769237 -1.047033 17 16 0 -1.481077 -0.440935 -0.531642 18 1 0 2.579317 -2.164291 -0.600732 19 1 0 2.864014 1.463840 -1.605036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388604 0.000000 3 C 2.485486 1.477878 0.000000 4 C 2.862256 2.504306 1.488010 0.000000 5 C 2.401299 2.754634 2.514171 1.488626 0.000000 6 C 1.411399 2.422177 2.893201 2.487438 1.389032 7 H 4.053733 2.730978 2.135074 3.489619 4.648639 8 H 1.091973 2.157539 3.463963 3.949968 3.388263 9 H 2.152146 1.091696 2.194394 3.485319 3.843465 10 C 3.678667 2.460309 1.341371 2.491267 3.776306 11 C 4.172299 3.768261 2.498426 1.339833 2.458868 12 H 3.397811 3.830461 3.486818 2.212462 1.091534 13 H 2.170275 3.401922 3.976646 3.464848 2.160321 14 H 4.873483 4.228461 2.789816 2.136293 3.468210 15 O 3.150992 2.981756 3.905416 4.409556 4.018405 16 O 2.937324 2.870176 2.880064 2.464819 1.942302 17 S 2.755120 2.304314 2.759707 3.112696 2.955389 18 H 4.591714 3.465708 2.137637 2.778702 4.231747 19 H 4.816603 4.638138 3.496121 2.135314 2.721506 6 7 8 9 10 6 C 0.000000 7 H 4.876110 0.000000 8 H 2.167029 4.726341 0.000000 9 H 3.411954 2.487468 2.485717 0.000000 10 C 4.222601 1.079284 4.538094 2.671016 0.000000 11 C 3.649692 4.055276 5.249815 4.666612 2.976755 12 H 2.165938 5.602187 4.299027 4.913596 4.662458 13 H 1.085484 5.935431 2.492449 4.303150 5.301637 14 H 4.567096 3.775217 5.933268 4.961638 2.750325 15 O 3.702023 4.895423 3.364540 3.110338 4.750607 16 O 2.532167 4.668309 3.792730 3.721347 3.970644 17 S 3.068913 4.030997 3.414674 2.782551 3.650803 18 H 4.920799 1.799126 5.512967 3.749991 1.079311 19 H 4.007711 5.135747 5.872919 5.607587 4.056939 11 12 13 14 15 11 C 0.000000 12 H 2.694082 0.000000 13 H 4.502551 2.516428 0.000000 14 H 1.081171 3.772758 5.478560 0.000000 15 O 5.600655 4.680837 4.228040 6.214091 0.000000 16 O 3.415772 2.317106 3.219437 4.230054 2.614558 17 S 4.225473 3.640802 3.843400 4.823239 1.429937 18 H 2.746949 4.955666 5.985758 2.149601 5.626104 19 H 1.080829 2.513993 4.671031 1.803285 6.219345 16 17 18 19 16 O 0.000000 17 S 1.472295 0.000000 18 H 4.511943 4.411522 0.000000 19 H 3.789866 4.864170 3.775316 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 0.570978 -0.376014 1.730378 2 6 0 0.204795 0.821821 1.130942 3 6 0 -1.052194 0.913403 0.359115 4 6 0 -1.560022 -0.376997 -0.180473 5 6 0 -0.678150 -1.553669 0.051376 6 6 0 0.121688 -1.598301 1.186134 7 1 0 -1.317238 3.020702 0.577245 8 1 0 1.304434 -0.387460 2.539276 9 1 0 0.622611 1.762555 1.494603 10 6 0 -1.677820 2.085773 0.176319 11 6 0 -2.731706 -0.515559 -0.815381 12 1 0 -0.881213 -2.453062 -0.532836 13 1 0 0.515274 -2.538778 1.558787 14 1 0 -3.419685 0.301298 -0.983788 15 8 0 2.760991 0.482381 -0.366227 16 8 0 0.650555 -0.835333 -1.169720 17 16 0 1.399041 0.373721 -0.788133 18 1 0 -2.598809 2.192791 -0.376167 19 1 0 -3.087809 -1.456707 -1.209868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5596892 0.9416860 0.8587901 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 347.7568367229 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to ts\to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.007363 0.001200 -0.002781 Ang= 0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.644191173274E-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 -0.000049875 -0.000434902 -0.000123947 2 6 -0.000269350 0.000134276 -0.000114889 3 6 0.000043325 0.000024089 0.000103095 4 6 -0.000004267 0.000035972 0.000130358 5 6 -0.000208704 -0.000139695 -0.000109246 6 6 0.000018253 0.000209239 -0.000245483 7 1 0.000002653 0.000003610 -0.000000447 8 1 0.000038617 -0.000014088 0.000011969 9 1 0.000062733 0.000028125 0.000060759 10 6 -0.000033535 -0.000032946 -0.000048066 11 6 -0.000028511 0.000007502 -0.000022433 12 1 0.000034444 -0.000013228 -0.000007448 13 1 0.000033669 0.000011249 -0.000017640 14 1 -0.000002881 -0.000002625 -0.000010305 15 8 0.000184762 0.000001976 -0.000009259 16 8 -0.000000245 -0.000005657 0.000316961 17 16 0.000165654 0.000188581 0.000063770 18 1 0.000007086 -0.000002648 0.000016275 19 1 0.000006172 0.000001171 0.000005977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434902 RMS 0.000114172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000843238 RMS 0.000142291 Search for a saddle point. Step number 22 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 6 14 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06701 0.00162 0.00873 0.01120 0.01340 Eigenvalues --- 0.01719 0.01882 0.01922 0.02040 0.02067 Eigenvalues --- 0.02325 0.02810 0.04358 0.04405 0.04684 Eigenvalues --- 0.06139 0.07169 0.07945 0.08537 0.08594 Eigenvalues --- 0.08820 0.10148 0.10532 0.10772 0.10854 Eigenvalues --- 0.10938 0.13888 0.14926 0.15303 0.15820 Eigenvalues --- 0.18090 0.25486 0.26180 0.26376 0.26886 Eigenvalues --- 0.26966 0.27335 0.27973 0.28133 0.28279 Eigenvalues --- 0.33767 0.37261 0.38557 0.39841 0.45262 Eigenvalues --- 0.51271 0.57345 0.61235 0.71180 0.75394 Eigenvalues --- 0.77067 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D3 D10 1 0.77555 0.20172 -0.20120 -0.19796 0.16776 R19 D31 D21 D32 R2 1 -0.15624 0.14447 -0.12681 0.12553 0.11893 RFO step: Lambda0=3.397261314D-06 Lambda=-6.15516689D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00318035 RMS(Int)= 0.00000647 Iteration 2 RMS(Cart)= 0.00001145 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62408 -0.00025 0.00000 -0.00109 -0.00109 2.62299 R2 2.66716 0.00024 0.00000 0.00155 0.00155 2.66871 R3 2.06353 -0.00001 0.00000 -0.00003 -0.00003 2.06351 R4 2.79279 -0.00004 0.00000 -0.00005 -0.00005 2.79273 R5 2.06301 -0.00002 0.00000 0.00002 0.00002 2.06303 R6 2.81193 0.00002 0.00000 -0.00011 -0.00011 2.81182 R7 2.53482 0.00002 0.00000 0.00004 0.00004 2.53486 R8 2.81310 -0.00005 0.00000 -0.00026 -0.00026 2.81283 R9 2.53192 0.00000 0.00000 0.00011 0.00011 2.53203 R10 2.62489 -0.00020 0.00000 -0.00110 -0.00110 2.62379 R11 2.06270 0.00000 0.00000 0.00001 0.00001 2.06271 R12 3.67042 -0.00053 0.00000 0.00403 0.00403 3.67445 R13 2.05127 -0.00001 0.00000 -0.00009 -0.00009 2.05118 R14 2.03955 0.00000 0.00000 0.00001 0.00001 2.03956 R15 2.03960 0.00000 0.00000 -0.00002 -0.00002 2.03958 R16 2.04312 0.00000 0.00000 0.00001 0.00001 2.04313 R17 2.04247 0.00000 0.00000 0.00001 0.00001 2.04248 R18 2.70219 -0.00017 0.00000 -0.00055 -0.00055 2.70163 R19 2.78223 -0.00029 0.00000 -0.00159 -0.00159 2.78065 A1 2.09051 0.00006 0.00000 0.00068 0.00068 2.09119 A2 2.10127 -0.00005 0.00000 0.00015 0.00015 2.10143 A3 2.08332 -0.00001 0.00000 -0.00066 -0.00066 2.08267 A4 2.09809 -0.00003 0.00000 0.00026 0.00026 2.09835 A5 2.09279 -0.00001 0.00000 -0.00004 -0.00003 2.09275 A6 2.03319 0.00002 0.00000 -0.00004 -0.00004 2.03315 A7 2.01077 0.00000 0.00000 0.00000 0.00000 2.01077 A8 2.12002 -0.00001 0.00000 -0.00020 -0.00019 2.11983 A9 2.15238 0.00002 0.00000 0.00020 0.00020 2.15258 A10 2.01176 0.00001 0.00000 0.00095 0.00095 2.01271 A11 2.16515 0.00002 0.00000 -0.00045 -0.00045 2.16470 A12 2.10612 -0.00003 0.00000 -0.00048 -0.00048 2.10564 A13 2.08720 0.00004 0.00000 0.00093 0.00093 2.08813 A14 2.04624 -0.00001 0.00000 -0.00084 -0.00084 2.04541 A15 1.58580 -0.00001 0.00000 0.00068 0.00068 1.58649 A16 2.11518 -0.00001 0.00000 0.00050 0.00050 2.11568 A17 1.70275 -0.00030 0.00000 -0.00323 -0.00323 1.69952 A18 1.66646 0.00024 0.00000 0.00049 0.00049 1.66694 A19 2.06065 -0.00007 0.00000 -0.00007 -0.00007 2.06057 A20 2.09731 0.00006 0.00000 -0.00014 -0.00014 2.09717 A21 2.11424 0.00001 0.00000 0.00033 0.00033 2.11457 A22 2.15395 0.00000 0.00000 -0.00006 -0.00006 2.15389 A23 2.15845 0.00001 0.00000 0.00010 0.00010 2.15855 A24 1.97072 0.00000 0.00000 -0.00004 -0.00004 1.97068 A25 2.15573 0.00000 0.00000 0.00005 0.00005 2.15579 A26 2.15452 0.00000 0.00000 0.00002 0.00002 2.15454 A27 1.97293 0.00000 0.00000 -0.00007 -0.00007 1.97286 A28 2.08122 -0.00084 0.00000 -0.00111 -0.00111 2.08011 A29 2.24347 0.00006 0.00000 0.00182 0.00182 2.24530 D1 0.47108 0.00002 0.00000 -0.00249 -0.00249 0.46859 D2 -3.04569 -0.00004 0.00000 -0.00192 -0.00192 -3.04760 D3 -2.80760 0.00003 0.00000 -0.00104 -0.00104 -2.80864 D4 -0.04119 -0.00003 0.00000 -0.00047 -0.00047 -0.04165 D5 0.00384 -0.00001 0.00000 0.00042 0.00042 0.00426 D6 2.98849 -0.00005 0.00000 0.00129 0.00129 2.98978 D7 -3.00207 -0.00002 0.00000 -0.00108 -0.00108 -3.00315 D8 -0.01743 -0.00005 0.00000 -0.00020 -0.00020 -0.01764 D9 -0.41393 -0.00005 0.00000 0.00059 0.00059 -0.41334 D10 2.72179 0.00001 0.00000 0.00094 0.00094 2.72273 D11 3.09047 0.00002 0.00000 0.00004 0.00004 3.09052 D12 -0.05699 0.00008 0.00000 0.00039 0.00039 -0.05660 D13 -0.07405 0.00007 0.00000 0.00305 0.00305 -0.07100 D14 3.04857 0.00012 0.00000 0.00443 0.00443 3.05300 D15 3.07354 0.00001 0.00000 0.00270 0.00270 3.07623 D16 -0.08703 0.00006 0.00000 0.00408 0.00408 -0.08295 D17 -0.00721 -0.00003 0.00000 0.00039 0.00039 -0.00682 D18 -3.13610 -0.00002 0.00000 0.00089 0.00089 -3.13521 D19 3.12803 0.00003 0.00000 0.00076 0.00076 3.12878 D20 -0.00086 0.00005 0.00000 0.00126 0.00126 0.00040 D21 0.53721 -0.00004 0.00000 -0.00507 -0.00507 0.53215 D22 -2.88033 0.00005 0.00000 -0.00267 -0.00267 -2.88300 D23 -1.19411 0.00031 0.00000 -0.00183 -0.00183 -1.19594 D24 -2.58610 -0.00009 0.00000 -0.00640 -0.00640 -2.59250 D25 0.27954 0.00000 0.00000 -0.00400 -0.00400 0.27554 D26 1.96576 0.00026 0.00000 -0.00316 -0.00316 1.96260 D27 -0.01100 -0.00002 0.00000 -0.00037 -0.00037 -0.01137 D28 3.13355 -0.00002 0.00000 -0.00023 -0.00023 3.13332 D29 3.11064 0.00004 0.00000 0.00110 0.00110 3.11175 D30 -0.02800 0.00003 0.00000 0.00124 0.00124 -0.02676 D31 -0.51396 0.00001 0.00000 0.00347 0.00347 -0.51049 D32 2.78618 0.00005 0.00000 0.00263 0.00263 2.78881 D33 2.91474 -0.00008 0.00000 0.00119 0.00119 2.91593 D34 -0.06831 -0.00005 0.00000 0.00035 0.00035 -0.06796 D35 1.14974 -0.00017 0.00000 0.00256 0.00256 1.15230 D36 -1.83330 -0.00013 0.00000 0.00172 0.00172 -1.83159 D37 1.20150 -0.00011 0.00000 -0.00577 -0.00577 1.19574 D38 -0.89305 -0.00011 0.00000 -0.00652 -0.00652 -0.89956 D39 -3.03139 -0.00010 0.00000 -0.00650 -0.00650 -3.03789 D40 1.85257 -0.00014 0.00000 0.00423 0.00423 1.85680 Item Value Threshold Converged? Maximum Force 0.000843 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.009711 0.001800 NO RMS Displacement 0.003182 0.001200 NO Predicted change in Energy=-1.378854D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.346258 0.409746 1.828557 2 6 0 -0.032113 -0.799709 1.224282 3 6 0 1.113674 -0.891860 0.295452 4 6 0 1.513249 0.389346 -0.347082 5 6 0 0.643855 1.556462 -0.034695 6 6 0 -0.001757 1.622764 1.192733 7 1 0 1.456826 -2.984698 0.541940 8 1 0 -0.967205 0.434057 2.726449 9 1 0 -0.374465 -1.735807 1.669636 10 6 0 1.738371 -2.056884 0.067855 11 6 0 2.584298 0.528421 -1.140064 12 1 0 0.748090 2.439678 -0.667566 13 1 0 -0.365773 2.566900 1.585506 14 1 0 3.261704 -0.280594 -1.375775 15 8 0 -2.768978 -0.567606 0.069355 16 8 0 -0.821517 0.774376 -1.045560 17 16 0 -1.479280 -0.438338 -0.533845 18 1 0 2.581113 -2.164002 -0.597879 19 1 0 2.861751 1.462332 -1.608075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388027 0.000000 3 C 2.485154 1.477851 0.000000 4 C 2.862095 2.504232 1.487951 0.000000 5 C 2.401455 2.755630 2.514758 1.488487 0.000000 6 C 1.412220 2.422869 2.893551 2.487488 1.388449 7 H 4.053239 2.730697 2.135059 3.489658 4.649254 8 H 1.091960 2.157101 3.463793 3.949842 3.388101 9 H 2.151615 1.091707 2.194353 3.485239 3.844574 10 C 3.678317 2.460168 1.341390 2.491363 3.776871 11 C 4.173123 3.768244 2.498127 1.339891 2.458461 12 H 3.398360 3.831635 3.487148 2.211795 1.091540 13 H 2.170891 3.402333 3.976937 3.465165 2.159950 14 H 4.874598 4.228357 2.789386 2.136381 3.467911 15 O 3.149536 2.979624 3.902723 4.407567 4.021184 16 O 2.935876 2.872817 2.884375 2.467235 1.944433 17 S 2.753893 2.305622 2.759860 3.110494 2.955686 18 H 4.591434 3.465618 2.137700 2.778995 4.232256 19 H 4.817644 4.638267 3.495913 2.135383 2.720928 6 7 8 9 10 6 C 0.000000 7 H 4.876444 0.000000 8 H 2.167349 4.726086 0.000000 9 H 3.412674 2.486977 2.485257 0.000000 10 C 4.222938 1.079288 4.537957 2.670743 0.000000 11 C 3.650645 4.054915 5.250905 4.666414 2.976316 12 H 2.165717 5.602594 4.299313 4.915009 4.662678 13 H 1.085436 5.935583 2.492488 4.303538 5.301893 14 H 4.568390 3.774571 5.934867 4.961239 2.749511 15 O 3.703675 4.891123 3.363013 3.107939 4.747015 16 O 2.530162 4.673503 3.790131 3.724669 3.976022 17 S 3.067945 4.032615 3.413621 2.785564 3.651714 18 H 4.921088 1.799097 5.512860 3.749722 1.079300 19 H 4.008733 5.135412 5.874211 5.607546 4.056551 11 12 13 14 15 11 C 0.000000 12 H 2.692177 0.000000 13 H 4.504115 2.516587 0.000000 14 H 1.081177 3.770901 5.480511 0.000000 15 O 5.596564 4.685784 4.230749 6.208051 0.000000 16 O 3.415991 2.319434 3.216108 4.230212 2.614681 17 S 4.220757 3.641708 3.842265 4.817744 1.429643 18 H 2.746473 4.955673 5.986045 2.148383 5.622913 19 H 1.080835 2.511439 4.672894 1.803252 6.216070 16 17 18 19 16 O 0.000000 17 S 1.471455 0.000000 18 H 4.518005 4.412347 0.000000 19 H 3.788953 4.859123 3.774858 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 0.572643 -0.372058 1.730233 2 6 0 0.204816 0.824345 1.130282 3 6 0 -1.052453 0.914049 0.358744 4 6 0 -1.559379 -0.377311 -0.179228 5 6 0 -0.679414 -1.554456 0.056532 6 6 0 0.122534 -1.596410 1.189188 7 1 0 -1.318169 3.021551 0.573947 8 1 0 1.307078 -0.382199 2.538242 9 1 0 0.621933 1.765847 1.492789 10 6 0 -1.678696 2.085907 0.174631 11 6 0 -2.729074 -0.516032 -0.817882 12 1 0 -0.884519 -2.455036 -0.525145 13 1 0 0.516855 -2.535825 1.563595 14 1 0 -3.415680 0.301131 -0.990391 15 8 0 2.758267 0.488092 -0.368044 16 8 0 0.653420 -0.841683 -1.166713 17 16 0 1.397396 0.370685 -0.790093 18 1 0 -2.600332 2.191761 -0.376976 19 1 0 -3.084858 -1.457670 -1.211506 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5581973 0.9422757 0.8591719 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 347.7566904429 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to ts\to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000985 -0.000043 -0.000211 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.644073800629E-02 A.U. after 14 cycles NFock= 13 Conv=0.71D-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 0.000048048 -0.000079388 -0.000032254 2 6 0.000038842 0.000144076 0.000053047 3 6 -0.000032078 0.000026797 0.000035510 4 6 0.000011977 -0.000000592 -0.000005869 5 6 0.000000464 0.000025935 0.000090251 6 6 0.000075940 -0.000038405 -0.000033942 7 1 0.000001546 -0.000000596 0.000002037 8 1 -0.000010278 -0.000002975 -0.000006095 9 1 -0.000013992 0.000006055 -0.000017373 10 6 -0.000010861 -0.000011634 -0.000011034 11 6 0.000012598 0.000005898 -0.000001351 12 1 -0.000013680 0.000009597 0.000012832 13 1 -0.000005945 -0.000001804 -0.000005567 14 1 0.000000503 0.000001637 0.000000155 15 8 -0.000020918 0.000012683 -0.000014435 16 8 -0.000088116 -0.000147445 0.000007846 17 16 0.000006631 0.000052328 -0.000071019 18 1 0.000000499 -0.000000981 -0.000002012 19 1 -0.000001180 -0.000001187 -0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147445 RMS 0.000040850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000256455 RMS 0.000041490 Search for a saddle point. Step number 23 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 6 14 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07104 0.00204 0.00865 0.01117 0.01491 Eigenvalues --- 0.01719 0.01880 0.01918 0.02042 0.02071 Eigenvalues --- 0.02344 0.02809 0.04374 0.04413 0.04820 Eigenvalues --- 0.06133 0.07237 0.07926 0.08539 0.08600 Eigenvalues --- 0.08878 0.10148 0.10533 0.10772 0.10855 Eigenvalues --- 0.10939 0.13892 0.14925 0.15312 0.15824 Eigenvalues --- 0.18100 0.25499 0.26181 0.26376 0.26886 Eigenvalues --- 0.26966 0.27335 0.27973 0.28134 0.28283 Eigenvalues --- 0.33861 0.37260 0.38560 0.39869 0.45369 Eigenvalues --- 0.51281 0.57439 0.61244 0.71172 0.75394 Eigenvalues --- 0.77067 Eigenvectors required to have negative eigenvalues: R12 D1 D3 D9 R19 1 0.77830 -0.19498 -0.18652 0.17937 -0.16033 D31 D21 D10 D32 R2 1 0.15595 -0.15460 0.14843 0.13652 0.11957 RFO step: Lambda0=4.002185794D-07 Lambda=-5.84680506D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00124849 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62299 -0.00014 0.00000 0.00006 0.00006 2.62305 R2 2.66871 -0.00005 0.00000 -0.00028 -0.00028 2.66843 R3 2.06351 0.00000 0.00000 0.00001 0.00001 2.06352 R4 2.79273 -0.00004 0.00000 -0.00002 -0.00002 2.79271 R5 2.06303 -0.00001 0.00000 0.00001 0.00001 2.06304 R6 2.81182 -0.00002 0.00000 0.00002 0.00002 2.81184 R7 2.53486 0.00001 0.00000 0.00001 0.00001 2.53487 R8 2.81283 -0.00001 0.00000 0.00005 0.00005 2.81289 R9 2.53203 0.00001 0.00000 -0.00003 -0.00003 2.53200 R10 2.62379 -0.00007 0.00000 0.00013 0.00013 2.62392 R11 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R12 3.67445 0.00015 0.00000 -0.00096 -0.00096 3.67348 R13 2.05118 0.00000 0.00000 0.00002 0.00002 2.05119 R14 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R15 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R16 2.04313 0.00000 0.00000 0.00000 0.00000 2.04312 R17 2.04248 0.00000 0.00000 -0.00001 -0.00001 2.04248 R18 2.70163 0.00001 0.00000 0.00009 0.00009 2.70172 R19 2.78065 -0.00008 0.00000 0.00015 0.00015 2.78079 A1 2.09119 -0.00002 0.00000 -0.00018 -0.00018 2.09101 A2 2.10143 0.00001 0.00000 0.00000 0.00000 2.10142 A3 2.08267 0.00001 0.00000 0.00014 0.00014 2.08281 A4 2.09835 0.00003 0.00000 0.00001 0.00001 2.09835 A5 2.09275 -0.00001 0.00000 -0.00007 -0.00007 2.09269 A6 2.03315 -0.00001 0.00000 -0.00006 -0.00006 2.03309 A7 2.01077 0.00000 0.00000 -0.00001 -0.00001 2.01075 A8 2.11983 0.00000 0.00000 0.00005 0.00005 2.11987 A9 2.15258 0.00001 0.00000 -0.00003 -0.00003 2.15254 A10 2.01271 -0.00004 0.00000 -0.00031 -0.00031 2.01240 A11 2.16470 0.00003 0.00000 0.00019 0.00019 2.16489 A12 2.10564 0.00001 0.00000 0.00012 0.00012 2.10576 A13 2.08813 0.00000 0.00000 -0.00028 -0.00028 2.08785 A14 2.04541 0.00001 0.00000 0.00024 0.00024 2.04565 A15 1.58649 -0.00001 0.00000 0.00004 0.00004 1.58653 A16 2.11568 -0.00001 0.00000 -0.00015 -0.00015 2.11553 A17 1.69952 0.00007 0.00000 0.00064 0.00064 1.70016 A18 1.66694 -0.00004 0.00000 0.00000 0.00000 1.66695 A19 2.06057 0.00002 0.00000 -0.00003 -0.00003 2.06055 A20 2.09717 -0.00001 0.00000 0.00005 0.00005 2.09722 A21 2.11457 -0.00001 0.00000 -0.00008 -0.00008 2.11449 A22 2.15389 0.00000 0.00000 0.00002 0.00002 2.15391 A23 2.15855 0.00000 0.00000 -0.00001 -0.00001 2.15853 A24 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15579 0.00000 0.00000 -0.00001 -0.00001 2.15578 A26 2.15454 0.00000 0.00000 0.00000 0.00000 2.15453 A27 1.97286 0.00000 0.00000 0.00001 0.00001 1.97287 A28 2.08011 0.00026 0.00000 0.00042 0.00042 2.08054 A29 2.24530 -0.00005 0.00000 -0.00041 -0.00041 2.24489 D1 0.46859 0.00001 0.00000 0.00064 0.00064 0.46923 D2 -3.04760 0.00002 0.00000 0.00025 0.00025 -3.04735 D3 -2.80864 0.00000 0.00000 0.00031 0.00031 -2.80833 D4 -0.04165 0.00001 0.00000 -0.00008 -0.00008 -0.04173 D5 0.00426 0.00000 0.00000 -0.00026 -0.00026 0.00400 D6 2.98978 -0.00001 0.00000 -0.00064 -0.00064 2.98914 D7 -3.00315 0.00001 0.00000 0.00007 0.00007 -3.00308 D8 -0.01764 0.00001 0.00000 -0.00030 -0.00030 -0.01794 D9 -0.41334 0.00000 0.00000 0.00031 0.00031 -0.41303 D10 2.72273 0.00000 0.00000 0.00069 0.00069 2.72341 D11 3.09052 -0.00001 0.00000 0.00069 0.00069 3.09120 D12 -0.05660 -0.00001 0.00000 0.00106 0.00106 -0.05554 D13 -0.07100 -0.00002 0.00000 -0.00151 -0.00151 -0.07251 D14 3.05300 -0.00003 0.00000 -0.00160 -0.00160 3.05140 D15 3.07623 -0.00002 0.00000 -0.00189 -0.00189 3.07434 D16 -0.08295 -0.00002 0.00000 -0.00198 -0.00198 -0.08493 D17 -0.00682 0.00000 0.00000 -0.00038 -0.00038 -0.00720 D18 -3.13521 0.00000 0.00000 -0.00035 -0.00035 -3.13555 D19 3.12878 0.00000 0.00000 0.00003 0.00003 3.12881 D20 0.00040 0.00000 0.00000 0.00006 0.00006 0.00046 D21 0.53215 0.00002 0.00000 0.00191 0.00191 0.53405 D22 -2.88300 -0.00001 0.00000 0.00114 0.00114 -2.88186 D23 -1.19594 -0.00006 0.00000 0.00118 0.00118 -1.19476 D24 -2.59250 0.00002 0.00000 0.00199 0.00199 -2.59051 D25 0.27554 -0.00001 0.00000 0.00122 0.00122 0.27676 D26 1.96260 -0.00005 0.00000 0.00126 0.00126 1.96386 D27 -0.01137 0.00000 0.00000 -0.00006 -0.00006 -0.01142 D28 3.13332 0.00000 0.00000 -0.00003 -0.00003 3.13328 D29 3.11175 0.00000 0.00000 -0.00016 -0.00016 3.11159 D30 -0.02676 0.00000 0.00000 -0.00013 -0.00013 -0.02689 D31 -0.51049 -0.00002 0.00000 -0.00104 -0.00104 -0.51153 D32 2.78881 -0.00001 0.00000 -0.00067 -0.00067 2.78814 D33 2.91593 0.00001 0.00000 -0.00030 -0.00030 2.91563 D34 -0.06796 0.00001 0.00000 0.00007 0.00007 -0.06789 D35 1.15230 0.00001 0.00000 -0.00068 -0.00068 1.15162 D36 -1.83159 0.00002 0.00000 -0.00031 -0.00031 -1.83190 D37 1.19574 0.00002 0.00000 0.00118 0.00118 1.19692 D38 -0.89956 0.00001 0.00000 0.00140 0.00140 -0.89816 D39 -3.03789 0.00002 0.00000 0.00143 0.00143 -3.03646 D40 1.85680 0.00004 0.00000 -0.00100 -0.00100 1.85580 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.003788 0.001800 NO RMS Displacement 0.001248 0.001200 NO Predicted change in Energy=-9.222999D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345729 0.410130 1.828708 2 6 0 -0.031976 -0.799403 1.224312 3 6 0 1.113548 -0.891773 0.295200 4 6 0 1.513479 0.389456 -0.347089 5 6 0 0.643169 1.556143 -0.035512 6 6 0 -0.001765 1.622840 1.192331 7 1 0 1.455714 -2.984906 0.540642 8 1 0 -0.966208 0.434522 2.726928 9 1 0 -0.374132 -1.735427 1.669982 10 6 0 1.737491 -2.057046 0.066788 11 6 0 2.585323 0.528968 -1.138893 12 1 0 0.746628 2.439165 -0.668781 13 1 0 -0.365913 2.567083 1.584750 14 1 0 3.263374 -0.279746 -1.373771 15 8 0 -2.769378 -0.567125 0.070374 16 8 0 -0.821197 0.772563 -1.045697 17 16 0 -1.479522 -0.439503 -0.532948 18 1 0 2.579829 -2.164331 -0.599432 19 1 0 2.862849 1.462972 -1.606669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388058 0.000000 3 C 2.485174 1.477838 0.000000 4 C 2.862023 2.504219 1.487961 0.000000 5 C 2.401371 2.755281 2.514541 1.488515 0.000000 6 C 1.412074 2.422642 2.893449 2.487371 1.388520 7 H 4.053466 2.730760 2.135071 3.489659 4.649012 8 H 1.091965 2.157132 3.463776 3.949742 3.388098 9 H 2.151608 1.091712 2.194305 3.485223 3.844222 10 C 3.678468 2.460191 1.341394 2.491354 3.776657 11 C 4.172750 3.768230 2.498249 1.339875 2.458555 12 H 3.398187 3.831233 3.486981 2.211980 1.091541 13 H 2.170799 3.402154 3.976861 3.464993 2.159976 14 H 4.874159 4.228404 2.789586 2.136361 3.467981 15 O 3.149737 2.979748 3.902955 4.408196 4.020567 16 O 2.935921 2.871739 2.882925 2.466888 1.943923 17 S 2.754048 2.304969 2.759418 3.111234 2.955649 18 H 4.591579 3.465630 2.137697 2.778957 4.232089 19 H 4.817184 4.638189 3.495995 2.135364 2.721064 6 7 8 9 10 6 C 0.000000 7 H 4.876502 0.000000 8 H 2.167311 4.726314 0.000000 9 H 3.412443 2.486955 2.485230 0.000000 10 C 4.222963 1.079287 4.538088 2.670697 0.000000 11 C 3.650230 4.055141 5.250415 4.666438 2.976568 12 H 2.165690 5.602326 4.299214 4.914584 4.662487 13 H 1.085445 5.935745 2.492536 4.303362 5.301988 14 H 4.567914 3.774984 5.934246 4.961340 2.749968 15 O 3.703299 4.890626 3.363332 3.108195 4.746762 16 O 2.530456 4.671121 3.790514 3.723546 3.973813 17 S 3.068161 4.030792 3.413825 2.784638 3.650384 18 H 4.921148 1.799096 5.512992 3.749678 1.079302 19 H 4.008238 5.135620 5.873623 5.607517 4.056774 11 12 13 14 15 11 C 0.000000 12 H 2.692704 0.000000 13 H 4.503547 2.516448 0.000000 14 H 1.081175 3.771405 5.479872 0.000000 15 O 5.597908 4.684702 4.230040 6.209850 0.000000 16 O 3.416489 2.318987 3.216649 4.230686 2.614535 17 S 4.222330 3.641556 3.842438 4.819499 1.429690 18 H 2.746800 4.955563 5.986177 2.149068 5.622608 19 H 1.080832 2.512166 4.672164 1.803255 6.217375 16 17 18 19 16 O 0.000000 17 S 1.471533 0.000000 18 H 4.515692 4.411098 0.000000 19 H 3.789927 4.860913 3.775176 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 0.572204 -0.374851 1.729812 2 6 0 0.205218 0.822451 1.131068 3 6 0 -1.051919 0.913812 0.359535 4 6 0 -1.559885 -0.376718 -0.179473 5 6 0 -0.679635 -1.554164 0.053893 6 6 0 0.121872 -1.598114 1.186872 7 1 0 -1.315739 3.021441 0.575926 8 1 0 1.306358 -0.386294 2.538066 9 1 0 0.622700 1.763296 1.494876 10 6 0 -1.676988 2.086377 0.175908 11 6 0 -2.730400 -0.514555 -0.816780 12 1 0 -0.884558 -2.453844 -0.529239 13 1 0 0.515891 -2.538250 1.559811 14 1 0 -3.417179 0.302869 -0.987345 15 8 0 2.758898 0.486462 -0.367175 16 8 0 0.652445 -0.839149 -1.168053 17 16 0 1.397754 0.371818 -0.789262 18 1 0 -2.598334 2.193422 -0.375956 19 1 0 -3.086751 -1.455672 -1.211130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587258 0.9422618 0.8590795 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 347.7638633095 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to ts\to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000639 -0.000029 0.000215 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.644063006530E-02 A.U. after 13 cycles NFock= 12 Conv=0.57D-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 0.000010487 -0.000033560 -0.000008458 2 6 0.000002505 0.000035601 0.000015240 3 6 0.000005978 0.000002156 0.000012064 4 6 -0.000004694 0.000001030 -0.000001208 5 6 -0.000008921 0.000007593 0.000010528 6 6 0.000014995 -0.000000110 -0.000016470 7 1 0.000001111 0.000000193 0.000000800 8 1 -0.000002175 -0.000001699 -0.000002327 9 1 -0.000003172 0.000000765 -0.000001210 10 6 -0.000003773 -0.000003215 -0.000005315 11 6 0.000003477 0.000000898 0.000003196 12 1 -0.000001820 -0.000000049 -0.000000111 13 1 0.000003963 0.000000590 -0.000000328 14 1 0.000000534 0.000000446 0.000000546 15 8 -0.000001999 0.000003626 -0.000005077 16 8 -0.000021634 -0.000036908 0.000024407 17 16 0.000005957 0.000023070 -0.000025723 18 1 -0.000000339 -0.000000260 0.000000030 19 1 -0.000000479 -0.000000168 -0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036908 RMS 0.000011540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071943 RMS 0.000010688 Search for a saddle point. Step number 24 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 6 14 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.07207 0.00123 0.00900 0.01109 0.01465 Eigenvalues --- 0.01718 0.01882 0.01925 0.02051 0.02074 Eigenvalues --- 0.02338 0.02807 0.04370 0.04416 0.04867 Eigenvalues --- 0.06124 0.07258 0.07941 0.08539 0.08601 Eigenvalues --- 0.08907 0.10143 0.10533 0.10772 0.10853 Eigenvalues --- 0.10938 0.13894 0.14926 0.15317 0.15837 Eigenvalues --- 0.18115 0.25530 0.26187 0.26377 0.26886 Eigenvalues --- 0.26966 0.27336 0.27973 0.28134 0.28294 Eigenvalues --- 0.33564 0.37252 0.38557 0.39877 0.45394 Eigenvalues --- 0.51295 0.57525 0.61245 0.71055 0.75394 Eigenvalues --- 0.77064 Eigenvectors required to have negative eigenvalues: R12 D1 D9 D3 D10 1 0.77743 -0.20465 0.20154 -0.19102 0.17697 R19 D31 D21 D32 R2 1 -0.16252 0.15548 -0.14140 0.13924 0.11970 RFO step: Lambda0=1.736614190D-08 Lambda=-7.13173023D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00113740 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62305 -0.00004 0.00000 -0.00003 -0.00003 2.62302 R2 2.66843 0.00000 0.00000 0.00000 0.00000 2.66844 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.79271 0.00000 0.00000 -0.00001 -0.00001 2.79270 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 2.81184 0.00000 0.00000 0.00001 0.00001 2.81185 R7 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R8 2.81289 0.00000 0.00000 0.00005 0.00005 2.81294 R9 2.53200 0.00000 0.00000 -0.00001 -0.00001 2.53198 R10 2.62392 -0.00002 0.00000 0.00005 0.00005 2.62398 R11 2.06271 0.00000 0.00000 -0.00001 -0.00001 2.06270 R12 3.67348 0.00002 0.00000 -0.00078 -0.00078 3.67270 R13 2.05119 0.00000 0.00000 -0.00002 -0.00002 2.05118 R14 2.03956 0.00000 0.00000 0.00000 0.00000 2.03955 R15 2.03958 0.00000 0.00000 -0.00001 -0.00001 2.03958 R16 2.04312 0.00000 0.00000 0.00000 0.00000 2.04313 R17 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.70172 0.00000 0.00000 -0.00002 -0.00002 2.70170 R19 2.78079 -0.00003 0.00000 -0.00004 -0.00004 2.78075 A1 2.09101 0.00000 0.00000 0.00005 0.00005 2.09106 A2 2.10142 0.00000 0.00000 -0.00004 -0.00004 2.10139 A3 2.08281 0.00000 0.00000 -0.00003 -0.00003 2.08278 A4 2.09835 0.00000 0.00000 0.00007 0.00007 2.09842 A5 2.09269 0.00000 0.00000 0.00001 0.00001 2.09270 A6 2.03309 0.00000 0.00000 0.00004 0.00004 2.03313 A7 2.01075 0.00000 0.00000 -0.00007 -0.00007 2.01069 A8 2.11987 0.00000 0.00000 0.00008 0.00008 2.11995 A9 2.15254 0.00000 0.00000 -0.00001 -0.00001 2.15254 A10 2.01240 0.00000 0.00000 0.00003 0.00003 2.01243 A11 2.16489 0.00000 0.00000 -0.00001 -0.00001 2.16487 A12 2.10576 0.00000 0.00000 -0.00002 -0.00002 2.10574 A13 2.08785 -0.00001 0.00000 -0.00031 -0.00031 2.08753 A14 2.04565 0.00000 0.00000 0.00005 0.00006 2.04570 A15 1.58653 0.00001 0.00000 0.00044 0.00044 1.58697 A16 2.11553 0.00000 0.00000 0.00016 0.00016 2.11569 A17 1.70016 0.00001 0.00000 0.00014 0.00014 1.70029 A18 1.66695 -0.00001 0.00000 -0.00022 -0.00022 1.66672 A19 2.06055 0.00000 0.00000 -0.00004 -0.00004 2.06051 A20 2.09722 0.00000 0.00000 0.00005 0.00005 2.09727 A21 2.11449 0.00000 0.00000 0.00000 0.00000 2.11450 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 2.15578 0.00000 0.00000 -0.00001 -0.00001 2.15577 A26 2.15453 0.00000 0.00000 0.00001 0.00001 2.15454 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.08054 0.00007 0.00000 0.00039 0.00039 2.08092 A29 2.24489 -0.00001 0.00000 0.00003 0.00003 2.24491 D1 0.46923 0.00000 0.00000 -0.00021 -0.00021 0.46902 D2 -3.04735 0.00000 0.00000 0.00016 0.00016 -3.04719 D3 -2.80833 0.00000 0.00000 -0.00030 -0.00030 -2.80863 D4 -0.04173 0.00000 0.00000 0.00007 0.00007 -0.04166 D5 0.00400 0.00000 0.00000 0.00009 0.00009 0.00409 D6 2.98914 0.00000 0.00000 0.00020 0.00020 2.98934 D7 -3.00308 0.00000 0.00000 0.00019 0.00019 -3.00289 D8 -0.01794 0.00000 0.00000 0.00029 0.00029 -0.01764 D9 -0.41303 0.00000 0.00000 0.00091 0.00091 -0.41212 D10 2.72341 0.00000 0.00000 0.00120 0.00120 2.72462 D11 3.09120 0.00000 0.00000 0.00056 0.00056 3.09176 D12 -0.05554 0.00000 0.00000 0.00085 0.00085 -0.05469 D13 -0.07251 0.00000 0.00000 -0.00139 -0.00139 -0.07390 D14 3.05140 -0.00001 0.00000 -0.00205 -0.00205 3.04935 D15 3.07434 0.00000 0.00000 -0.00169 -0.00169 3.07265 D16 -0.08493 -0.00001 0.00000 -0.00235 -0.00235 -0.08729 D17 -0.00720 0.00000 0.00000 -0.00037 -0.00037 -0.00757 D18 -3.13555 0.00000 0.00000 -0.00033 -0.00033 -3.13588 D19 3.12881 0.00000 0.00000 -0.00005 -0.00005 3.12876 D20 0.00046 0.00000 0.00000 -0.00001 -0.00001 0.00045 D21 0.53405 0.00000 0.00000 0.00128 0.00128 0.53534 D22 -2.88186 0.00000 0.00000 0.00092 0.00092 -2.88094 D23 -1.19476 -0.00001 0.00000 0.00091 0.00091 -1.19385 D24 -2.59051 0.00001 0.00000 0.00193 0.00193 -2.58858 D25 0.27676 0.00000 0.00000 0.00157 0.00157 0.27832 D26 1.96386 -0.00001 0.00000 0.00155 0.00155 1.96541 D27 -0.01142 0.00000 0.00000 0.00014 0.00014 -0.01128 D28 3.13328 0.00000 0.00000 0.00012 0.00012 3.13341 D29 3.11159 0.00000 0.00000 -0.00056 -0.00056 3.11103 D30 -0.02689 0.00000 0.00000 -0.00058 -0.00058 -0.02746 D31 -0.51153 0.00000 0.00000 -0.00059 -0.00059 -0.51212 D32 2.78814 -0.00001 0.00000 -0.00070 -0.00070 2.78744 D33 2.91563 0.00000 0.00000 -0.00019 -0.00019 2.91543 D34 -0.06789 0.00000 0.00000 -0.00030 -0.00030 -0.06819 D35 1.15162 0.00001 0.00000 -0.00005 -0.00005 1.15157 D36 -1.83190 0.00001 0.00000 -0.00016 -0.00016 -1.83206 D37 1.19692 0.00000 0.00000 -0.00022 -0.00022 1.19670 D38 -0.89816 0.00000 0.00000 0.00002 0.00002 -0.89814 D39 -3.03646 0.00000 0.00000 -0.00012 -0.00012 -3.03658 D40 1.85580 0.00001 0.00000 -0.00003 -0.00003 1.85578 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004174 0.001800 NO RMS Displacement 0.001137 0.001200 YES Predicted change in Energy=-2.697586D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345272 0.410476 1.828773 2 6 0 -0.031545 -0.799230 1.224741 3 6 0 1.113456 -0.891807 0.295014 4 6 0 1.513443 0.389469 -0.347155 5 6 0 0.642599 1.555984 -0.036301 6 6 0 -0.001788 1.623034 1.191842 7 1 0 1.454941 -2.985164 0.539488 8 1 0 -0.965485 0.435085 2.727171 9 1 0 -0.373491 -1.735136 1.670820 10 6 0 1.736712 -2.057270 0.065701 11 6 0 2.586182 0.529350 -1.137669 12 1 0 0.745572 2.438654 -0.670128 13 1 0 -0.365791 2.567372 1.584141 14 1 0 3.264906 -0.279086 -1.371562 15 8 0 -2.769636 -0.567687 0.070947 16 8 0 -0.821633 0.771919 -1.045504 17 16 0 -1.479879 -0.440083 -0.532565 18 1 0 2.578465 -2.164688 -0.601232 19 1 0 2.863829 1.463392 -1.605296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388045 0.000000 3 C 2.485206 1.477834 0.000000 4 C 2.861805 2.504167 1.487965 0.000000 5 C 2.401370 2.755309 2.514588 1.488542 0.000000 6 C 1.412076 2.422670 2.893527 2.487191 1.388548 7 H 4.053812 2.730846 2.135069 3.489657 4.649027 8 H 1.091966 2.157098 3.463817 3.949512 3.388086 9 H 2.151604 1.091711 2.194324 3.485210 3.844238 10 C 3.678703 2.460239 1.341394 2.491352 3.776651 11 C 4.172209 3.768103 2.498237 1.339868 2.458557 12 H 3.398228 3.831231 3.486948 2.212034 1.091534 13 H 2.170821 3.402190 3.976926 3.464778 2.159997 14 H 4.873502 4.228230 2.789559 2.136351 3.467982 15 O 3.150286 2.980267 3.903033 4.408597 4.020551 16 O 2.935819 2.871717 2.882628 2.467092 1.943508 17 S 2.754397 2.305381 2.759408 3.111674 2.955583 18 H 4.591800 3.465661 2.137693 2.778946 4.232035 19 H 4.816616 4.638077 3.495990 2.135362 2.721063 6 7 8 9 10 6 C 0.000000 7 H 4.876793 0.000000 8 H 2.167296 4.726787 0.000000 9 H 3.412461 2.487095 2.485195 0.000000 10 C 4.223176 1.079284 4.538406 2.670792 0.000000 11 C 3.649706 4.055166 5.249782 4.666387 2.976626 12 H 2.165806 5.602158 4.299261 4.914556 4.662310 13 H 1.085436 5.936077 2.492549 4.303388 5.302216 14 H 4.567318 3.775042 5.933453 4.961260 2.750099 15 O 3.703600 4.889864 3.363933 3.108704 4.746163 16 O 2.530269 4.670189 3.790413 3.723516 3.972936 17 S 3.068352 4.029876 3.414147 2.784989 3.649614 18 H 4.921346 1.799091 5.513317 3.749770 1.079299 19 H 4.007646 5.135632 5.872933 5.607473 4.056808 11 12 13 14 15 11 C 0.000000 12 H 2.692931 0.000000 13 H 4.502879 2.516629 0.000000 14 H 1.081176 3.771626 5.479093 0.000000 15 O 5.599020 4.684439 4.230464 6.211266 0.000000 16 O 3.417680 2.318414 3.216594 4.232107 2.614522 17 S 4.223601 3.641248 3.842710 4.821082 1.429679 18 H 2.746937 4.955300 5.986391 2.149443 5.621780 19 H 1.080832 2.512506 4.671373 1.803254 6.218601 16 17 18 19 16 O 0.000000 17 S 1.471511 0.000000 18 H 4.514610 4.410117 0.000000 19 H 3.791323 4.862281 3.775254 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 0.571445 -0.376841 1.729631 2 6 0 0.205010 0.821229 1.132117 3 6 0 -1.051631 0.913814 0.359930 4 6 0 -1.560110 -0.376165 -0.179924 5 6 0 -0.679877 -1.553980 0.051801 6 6 0 0.121071 -1.599406 1.185152 7 1 0 -1.314108 3.021558 0.576824 8 1 0 1.305327 -0.389367 2.538117 9 1 0 0.622680 1.761544 1.497073 10 6 0 -1.675685 2.086897 0.176167 11 6 0 -2.731381 -0.513391 -0.815958 12 1 0 -0.884709 -2.452827 -0.532636 13 1 0 0.514560 -2.540064 1.557306 14 1 0 -3.418387 0.304189 -0.984862 15 8 0 2.759322 0.486107 -0.366274 16 8 0 0.652519 -0.838045 -1.168602 17 16 0 1.398220 0.372302 -0.788688 18 1 0 -2.596487 2.194798 -0.376433 19 1 0 -3.088178 -1.454110 -1.210853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589032 0.9422226 0.8589259 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 347.7612642118 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to ts\to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000413 0.000059 0.000156 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.644063864098E-02 A.U. after 12 cycles NFock= 11 Conv=0.25D-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 0.000004125 -0.000020619 -0.000013575 2 6 -0.000010006 0.000024471 -0.000008958 3 6 -0.000020574 0.000006909 0.000006011 4 6 0.000017803 0.000004835 0.000007722 5 6 -0.000011929 -0.000018886 0.000008642 6 6 0.000007963 -0.000000922 -0.000006846 7 1 -0.000000751 -0.000000164 -0.000000417 8 1 0.000002450 -0.000000256 0.000001594 9 1 0.000001726 0.000004988 -0.000003123 10 6 0.000001337 -0.000001190 0.000001395 11 6 -0.000005254 -0.000000640 -0.000009422 12 1 0.000002658 0.000004382 0.000007873 13 1 -0.000005124 -0.000001051 -0.000003394 14 1 -0.000000998 -0.000000081 -0.000001438 15 8 0.000006479 0.000001243 -0.000003227 16 8 -0.000006735 -0.000010288 -0.000003438 17 16 0.000015135 0.000007318 0.000018784 18 1 0.000000988 -0.000000013 0.000000715 19 1 0.000000706 -0.000000036 0.000001102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024471 RMS 0.000008535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070462 RMS 0.000011207 Search for a saddle point. Step number 25 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 6 14 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07425 0.00159 0.00945 0.01090 0.01460 Eigenvalues --- 0.01714 0.01877 0.01927 0.02043 0.02067 Eigenvalues --- 0.02358 0.02804 0.04367 0.04419 0.04915 Eigenvalues --- 0.06119 0.07258 0.07919 0.08540 0.08601 Eigenvalues --- 0.08928 0.10140 0.10534 0.10772 0.10852 Eigenvalues --- 0.10938 0.13893 0.14926 0.15316 0.15832 Eigenvalues --- 0.18111 0.25549 0.26192 0.26378 0.26886 Eigenvalues --- 0.26966 0.27336 0.27973 0.28134 0.28302 Eigenvalues --- 0.33398 0.37247 0.38555 0.39884 0.45431 Eigenvalues --- 0.51291 0.57556 0.61243 0.70765 0.75393 Eigenvalues --- 0.77054 Eigenvectors required to have negative eigenvalues: R12 D1 D9 D3 R19 1 0.78093 -0.19870 0.18479 -0.18224 -0.16599 D10 D31 D21 D32 R2 1 0.16354 0.16121 -0.15810 0.14504 0.12037 RFO step: Lambda0=7.600347948D-09 Lambda=-5.49214442D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051380 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62302 -0.00003 0.00000 -0.00002 -0.00002 2.62300 R2 2.66844 -0.00001 0.00000 -0.00001 -0.00001 2.66843 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.79270 -0.00001 0.00000 0.00000 0.00000 2.79270 R5 2.06304 -0.00001 0.00000 0.00000 0.00000 2.06304 R6 2.81185 0.00000 0.00000 0.00000 0.00000 2.81184 R7 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R8 2.81294 -0.00001 0.00000 -0.00003 -0.00003 2.81291 R9 2.53198 0.00000 0.00000 0.00000 0.00000 2.53199 R10 2.62398 -0.00002 0.00000 -0.00005 -0.00005 2.62393 R11 2.06270 0.00000 0.00000 0.00001 0.00001 2.06271 R12 3.67270 -0.00002 0.00000 0.00042 0.00042 3.67312 R13 2.05118 0.00000 0.00000 0.00001 0.00001 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 2.04313 0.00000 0.00000 0.00000 0.00000 2.04312 R17 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.70170 -0.00001 0.00000 0.00001 0.00001 2.70171 R19 2.78075 -0.00001 0.00000 -0.00001 -0.00001 2.78074 A1 2.09106 0.00000 0.00000 -0.00005 -0.00005 2.09101 A2 2.10139 0.00000 0.00000 0.00003 0.00003 2.10142 A3 2.08278 0.00000 0.00000 0.00003 0.00003 2.08281 A4 2.09842 0.00001 0.00000 -0.00002 -0.00002 2.09840 A5 2.09270 0.00000 0.00000 -0.00002 -0.00002 2.09268 A6 2.03313 0.00000 0.00000 -0.00004 -0.00004 2.03308 A7 2.01069 0.00000 0.00000 0.00004 0.00004 2.01073 A8 2.11995 0.00000 0.00000 -0.00004 -0.00004 2.11991 A9 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A10 2.01243 -0.00002 0.00000 -0.00006 -0.00006 2.01236 A11 2.16487 0.00001 0.00000 0.00004 0.00004 2.16491 A12 2.10574 0.00001 0.00000 0.00003 0.00003 2.10577 A13 2.08753 0.00001 0.00000 0.00017 0.00017 2.08770 A14 2.04570 0.00000 0.00000 -0.00001 -0.00001 2.04569 A15 1.58697 -0.00002 0.00000 -0.00024 -0.00024 1.58673 A16 2.11569 -0.00001 0.00000 -0.00012 -0.00012 2.11557 A17 1.70029 -0.00001 0.00000 -0.00006 -0.00006 1.70024 A18 1.66672 0.00002 0.00000 0.00017 0.00017 1.66690 A19 2.06051 0.00000 0.00000 0.00001 0.00001 2.06052 A20 2.09727 0.00000 0.00000 -0.00002 -0.00002 2.09725 A21 2.11450 0.00000 0.00000 -0.00001 -0.00001 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 2.15577 0.00000 0.00000 0.00000 0.00000 2.15578 A26 2.15454 0.00000 0.00000 -0.00001 -0.00001 2.15453 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.08092 -0.00007 0.00000 -0.00018 -0.00018 2.08075 A29 2.24491 0.00000 0.00000 -0.00005 -0.00005 2.24486 D1 0.46902 0.00000 0.00000 0.00018 0.00018 0.46920 D2 -3.04719 0.00000 0.00000 -0.00010 -0.00010 -3.04729 D3 -2.80863 0.00000 0.00000 0.00022 0.00022 -2.80841 D4 -0.04166 0.00000 0.00000 -0.00006 -0.00006 -0.04172 D5 0.00409 -0.00001 0.00000 -0.00011 -0.00011 0.00399 D6 2.98934 -0.00001 0.00000 -0.00022 -0.00022 2.98913 D7 -3.00289 0.00000 0.00000 -0.00015 -0.00015 -3.00304 D8 -0.01764 -0.00001 0.00000 -0.00025 -0.00025 -0.01790 D9 -0.41212 0.00000 0.00000 -0.00045 -0.00045 -0.41257 D10 2.72462 0.00000 0.00000 -0.00053 -0.00053 2.72409 D11 3.09176 0.00000 0.00000 -0.00018 -0.00018 3.09158 D12 -0.05469 0.00000 0.00000 -0.00026 -0.00026 -0.05495 D13 -0.07390 0.00000 0.00000 0.00060 0.00060 -0.07330 D14 3.04935 0.00001 0.00000 0.00104 0.00104 3.05039 D15 3.07265 0.00000 0.00000 0.00068 0.00068 3.07333 D16 -0.08729 0.00001 0.00000 0.00112 0.00112 -0.08617 D17 -0.00757 0.00000 0.00000 0.00016 0.00016 -0.00741 D18 -3.13588 0.00000 0.00000 0.00016 0.00016 -3.13572 D19 3.12876 0.00000 0.00000 0.00007 0.00007 3.12883 D20 0.00045 0.00000 0.00000 0.00008 0.00008 0.00053 D21 0.53534 0.00000 0.00000 -0.00052 -0.00052 0.53482 D22 -2.88094 0.00000 0.00000 -0.00041 -0.00041 -2.88135 D23 -1.19385 0.00002 0.00000 -0.00034 -0.00034 -1.19419 D24 -2.58858 -0.00001 0.00000 -0.00095 -0.00095 -2.58953 D25 0.27832 0.00000 0.00000 -0.00084 -0.00084 0.27749 D26 1.96541 0.00001 0.00000 -0.00076 -0.00076 1.96465 D27 -0.01128 0.00000 0.00000 -0.00012 -0.00012 -0.01140 D28 3.13341 0.00000 0.00000 -0.00009 -0.00009 3.13331 D29 3.11103 0.00001 0.00000 0.00035 0.00035 3.11138 D30 -0.02746 0.00001 0.00000 0.00037 0.00037 -0.02710 D31 -0.51212 0.00000 0.00000 0.00025 0.00025 -0.51187 D32 2.78744 0.00001 0.00000 0.00036 0.00036 2.78780 D33 2.91543 -0.00001 0.00000 0.00011 0.00011 2.91555 D34 -0.06819 0.00000 0.00000 0.00022 0.00022 -0.06797 D35 1.15157 -0.00002 0.00000 -0.00003 -0.00003 1.15154 D36 -1.83206 -0.00002 0.00000 0.00008 0.00008 -1.83198 D37 1.19670 0.00000 0.00000 0.00019 0.00019 1.19689 D38 -0.89814 -0.00001 0.00000 0.00006 0.00006 -0.89808 D39 -3.03658 0.00000 0.00000 0.00016 0.00016 -3.03642 D40 1.85578 0.00000 0.00000 0.00003 0.00003 1.85581 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002011 0.001800 NO RMS Displacement 0.000514 0.001200 YES Predicted change in Energy=-2.366055D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345481 0.410334 1.828749 2 6 0 -0.031769 -0.799262 1.224517 3 6 0 1.113499 -0.891758 0.295113 4 6 0 1.513523 0.389492 -0.347084 5 6 0 0.642875 1.556051 -0.035918 6 6 0 -0.001783 1.622954 1.192064 7 1 0 1.455165 -2.985047 0.539938 8 1 0 -0.965787 0.434836 2.727087 9 1 0 -0.373786 -1.735225 1.670425 10 6 0 1.737006 -2.057162 0.066174 11 6 0 2.585815 0.529197 -1.138238 12 1 0 0.746066 2.438908 -0.669457 13 1 0 -0.365919 2.567246 1.584363 14 1 0 3.264207 -0.279373 -1.372627 15 8 0 -2.769489 -0.567451 0.070688 16 8 0 -0.821371 0.772066 -1.045588 17 16 0 -1.479642 -0.439918 -0.532660 18 1 0 2.579053 -2.164533 -0.600398 19 1 0 2.863404 1.463226 -1.605925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388032 0.000000 3 C 2.485178 1.477832 0.000000 4 C 2.861919 2.504195 1.487964 0.000000 5 C 2.401353 2.755238 2.514525 1.488527 0.000000 6 C 1.412071 2.422619 2.893467 2.487279 1.388524 7 H 4.053637 2.730802 2.135072 3.489660 4.648978 8 H 1.091966 2.157105 3.463781 3.949628 3.388084 9 H 2.151579 1.091713 2.194297 3.485212 3.844178 10 C 3.678582 2.460211 1.341395 2.491354 3.776619 11 C 4.172486 3.768177 2.498263 1.339870 2.458568 12 H 3.398179 3.831176 3.486938 2.212017 1.091539 13 H 2.170809 3.402135 3.976877 3.464881 2.159975 14 H 4.873844 4.228344 2.789608 2.136355 3.467990 15 O 3.150025 2.979961 3.902965 4.408454 4.020554 16 O 2.935836 2.871571 2.882623 2.466983 1.943729 17 S 2.754179 2.305023 2.759302 3.111494 2.955626 18 H 4.591688 3.465642 2.137696 2.778951 4.232041 19 H 4.816899 4.638133 3.496006 2.135360 2.721082 6 7 8 9 10 6 C 0.000000 7 H 4.876642 0.000000 8 H 2.167308 4.726545 0.000000 9 H 3.412416 2.486990 2.485189 0.000000 10 C 4.223064 1.079286 4.538238 2.670714 0.000000 11 C 3.649969 4.055188 5.250097 4.666415 2.976631 12 H 2.165714 5.602209 4.299216 4.914519 4.662377 13 H 1.085441 5.935919 2.492555 4.303339 5.302108 14 H 4.567622 3.775077 5.933852 4.961316 2.750094 15 O 3.703452 4.890058 3.363684 3.108415 4.746341 16 O 2.530379 4.670376 3.790469 3.723381 3.973140 17 S 3.068254 4.030042 3.413970 2.784658 3.649781 18 H 4.921249 1.799092 5.513145 3.749694 1.079300 19 H 4.007935 5.135659 5.873268 5.607491 4.056824 11 12 13 14 15 11 C 0.000000 12 H 2.692847 0.000000 13 H 4.503214 2.516483 0.000000 14 H 1.081175 3.771542 5.479493 0.000000 15 O 5.598519 4.684564 4.230211 6.210606 0.000000 16 O 3.417087 2.318771 3.216636 4.231363 2.614486 17 S 4.223014 3.641447 3.842552 4.820313 1.429685 18 H 2.746907 4.955429 5.986299 2.149325 5.622092 19 H 1.080832 2.512378 4.671758 1.803254 6.218051 16 17 18 19 16 O 0.000000 17 S 1.471503 0.000000 18 H 4.514941 4.410429 0.000000 19 H 3.790679 4.861677 3.775258 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 0.571840 -0.376199 1.729643 2 6 0 0.205223 0.821576 1.131679 3 6 0 -1.051685 0.913773 0.359882 4 6 0 -1.560073 -0.376362 -0.179684 5 6 0 -0.679843 -1.554050 0.052606 6 6 0 0.121408 -1.598989 1.185732 7 1 0 -1.314537 3.021483 0.576685 8 1 0 1.305844 -0.388353 2.538025 9 1 0 0.622845 1.762073 1.496226 10 6 0 -1.676087 2.086700 0.176286 11 6 0 -2.730993 -0.513725 -0.816337 12 1 0 -0.884775 -2.453224 -0.531298 13 1 0 0.515158 -2.539474 1.558064 14 1 0 -3.417837 0.303846 -0.985935 15 8 0 2.759133 0.486161 -0.366721 16 8 0 0.652366 -0.838325 -1.168475 17 16 0 1.397961 0.372178 -0.788880 18 1 0 -2.597169 2.194338 -0.375902 19 1 0 -3.087645 -1.454566 -1.211072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588590 0.9422623 0.8590108 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 347.7643405605 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to ts\to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000124 -0.000041 -0.000049 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.644061583682E-02 A.U. after 11 cycles NFock= 10 Conv=0.34D-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 0.000001169 -0.000002349 0.000001382 2 6 0.000000903 0.000001140 0.000002449 3 6 0.000003201 -0.000000872 0.000000767 4 6 -0.000002104 0.000000161 -0.000000129 5 6 -0.000001114 0.000001923 -0.000001168 6 6 0.000001097 0.000000638 -0.000001207 7 1 0.000000225 0.000000051 0.000000132 8 1 -0.000000576 -0.000000318 -0.000000527 9 1 -0.000001345 -0.000000547 -0.000000421 10 6 0.000000623 0.000000141 0.000000598 11 6 -0.000000138 -0.000000313 -0.000000151 12 1 0.000000201 -0.000000055 -0.000000211 13 1 0.000000790 0.000000233 0.000000117 14 1 0.000000162 0.000000045 0.000000212 15 8 -0.000000729 0.000000253 -0.000000372 16 8 -0.000001112 -0.000002524 0.000003615 17 16 -0.000000892 0.000002438 -0.000004764 18 1 -0.000000247 -0.000000052 -0.000000156 19 1 -0.000000113 0.000000007 -0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004764 RMS 0.000001312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015293 RMS 0.000002115 Search for a saddle point. Step number 26 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 6 14 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07550 0.00087 0.01015 0.01140 0.01420 Eigenvalues --- 0.01714 0.01879 0.01936 0.02049 0.02076 Eigenvalues --- 0.02367 0.02809 0.04359 0.04421 0.04900 Eigenvalues --- 0.06123 0.07286 0.07899 0.08540 0.08601 Eigenvalues --- 0.08940 0.10135 0.10534 0.10772 0.10850 Eigenvalues --- 0.10938 0.13891 0.14927 0.15307 0.15807 Eigenvalues --- 0.18098 0.25542 0.26189 0.26378 0.26886 Eigenvalues --- 0.26966 0.27335 0.27973 0.28133 0.28303 Eigenvalues --- 0.33076 0.37238 0.38555 0.39889 0.45439 Eigenvalues --- 0.51318 0.57657 0.61240 0.70540 0.75392 Eigenvalues --- 0.77048 Eigenvectors required to have negative eigenvalues: R12 D1 D9 D3 R19 1 0.77870 -0.20097 0.18319 -0.18006 -0.16622 D21 D31 D10 D32 D24 1 -0.16498 0.16446 0.16260 0.14977 -0.12991 RFO step: Lambda0=4.304452905D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050504 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62300 0.00000 0.00000 0.00002 0.00002 2.62302 R2 2.66843 0.00000 0.00000 0.00000 0.00000 2.66843 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.79270 0.00000 0.00000 0.00001 0.00001 2.79271 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 2.81184 0.00000 0.00000 0.00000 0.00000 2.81184 R7 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R8 2.81291 0.00000 0.00000 0.00001 0.00001 2.81292 R9 2.53199 0.00000 0.00000 0.00001 0.00001 2.53199 R10 2.62393 0.00000 0.00000 0.00002 0.00002 2.62395 R11 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R12 3.67312 0.00000 0.00000 -0.00015 -0.00015 3.67297 R13 2.05119 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 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R17 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.70171 0.00000 0.00000 0.00000 0.00000 2.70171 R19 2.78074 0.00000 0.00000 0.00001 0.00001 2.78075 A1 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A2 2.10142 0.00000 0.00000 0.00000 0.00000 2.10141 A3 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A4 2.09840 0.00000 0.00000 -0.00006 -0.00006 2.09833 A5 2.09268 0.00000 0.00000 0.00002 0.00002 2.09270 A6 2.03308 0.00000 0.00000 0.00002 0.00002 2.03311 A7 2.01073 0.00000 0.00000 0.00000 0.00000 2.01072 A8 2.11991 0.00000 0.00000 -0.00001 -0.00001 2.11990 A9 2.15254 0.00000 0.00000 0.00001 0.00001 2.15255 A10 2.01236 0.00000 0.00000 0.00004 0.00004 2.01241 A11 2.16491 0.00000 0.00000 -0.00003 -0.00003 2.16489 A12 2.10577 0.00000 0.00000 -0.00002 -0.00002 2.10575 A13 2.08770 0.00000 0.00000 0.00002 0.00002 2.08772 A14 2.04569 0.00000 0.00000 -0.00001 -0.00001 2.04568 A15 1.58673 0.00000 0.00000 -0.00006 -0.00006 1.58667 A16 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A17 1.70024 0.00000 0.00000 0.00003 0.00003 1.70026 A18 1.66690 0.00000 0.00000 0.00002 0.00002 1.66691 A19 2.06052 0.00000 0.00000 0.00001 0.00001 2.06053 A20 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A21 2.11449 0.00000 0.00000 -0.00001 -0.00001 2.11448 A22 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A23 2.15853 0.00000 0.00000 0.00000 0.00000 2.15854 A24 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A26 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.08075 0.00002 0.00000 0.00003 0.00003 2.08077 A29 2.24486 0.00000 0.00000 0.00003 0.00003 2.24488 D1 0.46920 0.00000 0.00000 0.00009 0.00009 0.46929 D2 -3.04729 0.00000 0.00000 0.00004 0.00004 -3.04725 D3 -2.80841 0.00000 0.00000 0.00008 0.00008 -2.80834 D4 -0.04172 0.00000 0.00000 0.00003 0.00003 -0.04169 D5 0.00399 0.00000 0.00000 0.00016 0.00016 0.00415 D6 2.98913 0.00000 0.00000 0.00017 0.00017 2.98930 D7 -3.00304 0.00000 0.00000 0.00017 0.00017 -3.00286 D8 -0.01790 0.00000 0.00000 0.00019 0.00019 -0.01771 D9 -0.41257 0.00000 0.00000 -0.00051 -0.00051 -0.41307 D10 2.72409 0.00000 0.00000 -0.00060 -0.00060 2.72349 D11 3.09158 0.00000 0.00000 -0.00046 -0.00046 3.09112 D12 -0.05495 0.00000 0.00000 -0.00056 -0.00056 -0.05551 D13 -0.07330 0.00000 0.00000 0.00065 0.00065 -0.07266 D14 3.05039 0.00000 0.00000 0.00074 0.00074 3.05112 D15 3.07333 0.00000 0.00000 0.00074 0.00074 3.07407 D16 -0.08617 0.00000 0.00000 0.00084 0.00084 -0.08533 D17 -0.00741 0.00000 0.00000 0.00007 0.00007 -0.00735 D18 -3.13572 0.00000 0.00000 0.00007 0.00007 -3.13566 D19 3.12883 0.00000 0.00000 -0.00003 -0.00003 3.12880 D20 0.00053 0.00000 0.00000 -0.00004 -0.00004 0.00049 D21 0.53482 0.00000 0.00000 -0.00043 -0.00043 0.53438 D22 -2.88135 0.00000 0.00000 -0.00042 -0.00042 -2.88177 D23 -1.19419 0.00000 0.00000 -0.00043 -0.00043 -1.19462 D24 -2.58953 0.00000 0.00000 -0.00052 -0.00052 -2.59005 D25 0.27749 0.00000 0.00000 -0.00051 -0.00051 0.27698 D26 1.96465 0.00000 0.00000 -0.00052 -0.00052 1.96413 D27 -0.01140 0.00000 0.00000 -0.00003 -0.00003 -0.01143 D28 3.13331 0.00000 0.00000 -0.00003 -0.00003 3.13328 D29 3.11138 0.00000 0.00000 0.00007 0.00007 3.11145 D30 -0.02710 0.00000 0.00000 0.00007 0.00007 -0.02703 D31 -0.51187 0.00000 0.00000 0.00001 0.00001 -0.51186 D32 2.78780 0.00000 0.00000 0.00000 0.00000 2.78780 D33 2.91555 0.00000 0.00000 -0.00001 -0.00001 2.91554 D34 -0.06797 0.00000 0.00000 -0.00002 -0.00002 -0.06799 D35 1.15154 0.00000 0.00000 -0.00004 -0.00004 1.15149 D36 -1.83198 0.00000 0.00000 -0.00006 -0.00006 -1.83203 D37 1.19689 0.00000 0.00000 -0.00012 -0.00012 1.19677 D38 -0.89808 0.00000 0.00000 -0.00013 -0.00013 -0.89821 D39 -3.03642 0.00000 0.00000 -0.00014 -0.00014 -3.03656 D40 1.85581 0.00000 0.00000 0.00008 0.00008 1.85589 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001452 0.001800 YES RMS Displacement 0.000505 0.001200 YES Predicted change in Energy=-2.714608D-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(5,16) 1.9437 -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(10,18) 1.0793 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0812 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0808 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4297 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.8061 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.4023 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.3362 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2294 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.9015 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.4871 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2061 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.4619 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3313 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.3 -DE/DX = 0.0 ! ! A11 A(3,4,11) 124.0404 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.6517 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.6165 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.2095 -DE/DX = 0.0 ! ! A15 A(4,5,16) 90.913 -DE/DX = 0.0 ! ! A16 A(6,5,12) 121.2131 -DE/DX = 0.0 ! ! A17 A(6,5,16) 97.4163 -DE/DX = 0.0 ! ! A18 A(12,5,16) 95.5062 -DE/DX = 0.0 ! ! A19 A(1,6,5) 118.0592 -DE/DX = 0.0 ! ! A20 A(1,6,13) 120.1634 -DE/DX = 0.0 ! ! A21 A(5,6,13) 121.1514 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.41 -DE/DX = 0.0 ! ! A23 A(3,10,18) 123.6748 -DE/DX = 0.0 ! ! A24 A(7,10,18) 112.9114 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.5169 -DE/DX = 0.0 ! ! A26 A(4,11,19) 123.4457 -DE/DX = 0.0 ! ! A27 A(14,11,19) 113.0372 -DE/DX = 0.0 ! ! A28 A(5,16,17) 119.2179 -DE/DX = 0.0 ! ! A29 A(15,17,16) 128.6209 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 26.8833 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -174.597 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -160.9102 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -2.3904 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2285 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 171.2643 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -172.0614 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -1.0256 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -23.6384 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 156.0788 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 177.1344 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -3.1484 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -4.2 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.7742 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 176.0888 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.9371 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -0.4248 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) -179.6636 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 179.2689 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 0.0301 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 30.6427 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -165.0893 -DE/DX = 0.0 ! ! D23 D(3,4,5,16) -68.4222 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) -148.3692 -DE/DX = 0.0 ! ! D25 D(11,4,5,12) 15.8988 -DE/DX = 0.0 ! ! D26 D(11,4,5,16) 112.5659 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -0.6532 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) 179.5256 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 178.2687 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -1.5525 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -29.3279 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 159.7291 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 167.0485 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -3.8944 -DE/DX = 0.0 ! ! D35 D(16,5,6,1) 65.9783 -DE/DX = 0.0 ! ! D36 D(16,5,6,13) -104.9647 -DE/DX = 0.0 ! ! D37 D(4,5,16,17) 68.5769 -DE/DX = 0.0 ! ! D38 D(6,5,16,17) -51.4561 -DE/DX = 0.0 ! ! D39 D(12,5,16,17) -173.9741 -DE/DX = 0.0 ! ! D40 D(5,16,17,15) 106.3299 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345481 0.410334 1.828749 2 6 0 -0.031769 -0.799262 1.224517 3 6 0 1.113499 -0.891758 0.295113 4 6 0 1.513523 0.389492 -0.347084 5 6 0 0.642875 1.556051 -0.035918 6 6 0 -0.001783 1.622954 1.192064 7 1 0 1.455165 -2.985047 0.539938 8 1 0 -0.965787 0.434836 2.727087 9 1 0 -0.373786 -1.735225 1.670425 10 6 0 1.737006 -2.057162 0.066174 11 6 0 2.585815 0.529197 -1.138238 12 1 0 0.746066 2.438908 -0.669457 13 1 0 -0.365919 2.567246 1.584363 14 1 0 3.264207 -0.279373 -1.372627 15 8 0 -2.769489 -0.567451 0.070688 16 8 0 -0.821371 0.772066 -1.045588 17 16 0 -1.479642 -0.439918 -0.532660 18 1 0 2.579053 -2.164533 -0.600398 19 1 0 2.863404 1.463226 -1.605925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388032 0.000000 3 C 2.485178 1.477832 0.000000 4 C 2.861919 2.504195 1.487964 0.000000 5 C 2.401353 2.755238 2.514525 1.488527 0.000000 6 C 1.412071 2.422619 2.893467 2.487279 1.388524 7 H 4.053637 2.730802 2.135072 3.489660 4.648978 8 H 1.091966 2.157105 3.463781 3.949628 3.388084 9 H 2.151579 1.091713 2.194297 3.485212 3.844178 10 C 3.678582 2.460211 1.341395 2.491354 3.776619 11 C 4.172486 3.768177 2.498263 1.339870 2.458568 12 H 3.398179 3.831176 3.486938 2.212017 1.091539 13 H 2.170809 3.402135 3.976877 3.464881 2.159975 14 H 4.873844 4.228344 2.789608 2.136355 3.467990 15 O 3.150025 2.979961 3.902965 4.408454 4.020554 16 O 2.935836 2.871571 2.882623 2.466983 1.943729 17 S 2.754179 2.305023 2.759302 3.111494 2.955626 18 H 4.591688 3.465642 2.137696 2.778951 4.232041 19 H 4.816899 4.638133 3.496006 2.135360 2.721082 6 7 8 9 10 6 C 0.000000 7 H 4.876642 0.000000 8 H 2.167308 4.726545 0.000000 9 H 3.412416 2.486990 2.485189 0.000000 10 C 4.223064 1.079286 4.538238 2.670714 0.000000 11 C 3.649969 4.055188 5.250097 4.666415 2.976631 12 H 2.165714 5.602209 4.299216 4.914519 4.662377 13 H 1.085441 5.935919 2.492555 4.303339 5.302108 14 H 4.567622 3.775077 5.933852 4.961316 2.750094 15 O 3.703452 4.890058 3.363684 3.108415 4.746341 16 O 2.530379 4.670376 3.790469 3.723381 3.973140 17 S 3.068254 4.030042 3.413970 2.784658 3.649781 18 H 4.921249 1.799092 5.513145 3.749694 1.079300 19 H 4.007935 5.135659 5.873268 5.607491 4.056824 11 12 13 14 15 11 C 0.000000 12 H 2.692847 0.000000 13 H 4.503214 2.516483 0.000000 14 H 1.081175 3.771542 5.479493 0.000000 15 O 5.598519 4.684564 4.230211 6.210606 0.000000 16 O 3.417087 2.318771 3.216636 4.231363 2.614486 17 S 4.223014 3.641447 3.842552 4.820313 1.429685 18 H 2.746907 4.955429 5.986299 2.149325 5.622092 19 H 1.080832 2.512378 4.671758 1.803254 6.218051 16 17 18 19 16 O 0.000000 17 S 1.471503 0.000000 18 H 4.514941 4.410429 0.000000 19 H 3.790679 4.861677 3.775258 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 0.571840 -0.376199 1.729643 2 6 0 0.205223 0.821576 1.131679 3 6 0 -1.051685 0.913773 0.359882 4 6 0 -1.560073 -0.376362 -0.179684 5 6 0 -0.679843 -1.554050 0.052606 6 6 0 0.121408 -1.598989 1.185732 7 1 0 -1.314537 3.021483 0.576685 8 1 0 1.305844 -0.388353 2.538025 9 1 0 0.622845 1.762073 1.496226 10 6 0 -1.676087 2.086700 0.176286 11 6 0 -2.730993 -0.513725 -0.816337 12 1 0 -0.884775 -2.453224 -0.531298 13 1 0 0.515158 -2.539474 1.558064 14 1 0 -3.417837 0.303846 -0.985935 15 8 0 2.759133 0.486161 -0.366721 16 8 0 0.652366 -0.838325 -1.168475 17 16 0 1.397961 0.372178 -0.788880 18 1 0 -2.597169 2.194338 -0.375902 19 1 0 -3.087645 -1.454566 -1.211072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588590 0.9422623 0.8590108 ********************************************************************** 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 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61213 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52823 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44428 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10936 -1.07008 -1.01843 -0.99499 1 1 C 1S 0.13047 -0.26548 -0.16744 0.38709 -0.13408 2 1PX -0.01133 0.06620 0.03450 -0.02425 0.00240 3 1PY 0.01381 0.00092 -0.01111 -0.04453 -0.13033 4 1PZ -0.05634 0.08340 0.03586 -0.05446 0.00740 5 2 C 1S 0.14403 -0.26342 -0.17422 0.14104 -0.34808 6 1PX 0.01457 0.06249 0.03113 0.09305 0.05649 7 1PY -0.04761 0.08561 0.03548 -0.13506 -0.03349 8 1PZ -0.03498 0.02215 -0.00339 0.08527 0.01380 9 3 C 1S 0.09591 -0.31219 -0.20567 -0.29257 -0.33515 10 1PX 0.03572 -0.02282 0.00694 0.14012 -0.05904 11 1PY -0.02633 0.06634 0.01798 -0.06311 -0.17927 12 1PZ 0.00353 -0.00078 -0.00964 0.08623 -0.06569 13 4 C 1S 0.07718 -0.33124 -0.20273 -0.31856 0.28880 14 1PX 0.03659 -0.05968 0.00520 0.13757 -0.07035 15 1PY 0.00483 -0.00398 -0.01202 -0.09002 -0.19270 16 1PZ 0.01454 -0.03318 -0.02213 0.06770 -0.07200 17 5 C 1S 0.08926 -0.31022 -0.14155 0.10936 0.37107 18 1PX 0.02673 -0.01369 0.03191 0.12449 -0.05113 19 1PY 0.03927 -0.09044 -0.02802 -0.04173 0.01023 20 1PZ 0.01722 -0.04572 -0.04842 0.11696 -0.00384 21 6 C 1S 0.10123 -0.27315 -0.14399 0.35314 0.16288 22 1PX 0.00171 0.03622 0.02180 0.02675 -0.07561 23 1PY 0.04799 -0.09258 -0.04754 0.08848 -0.04913 24 1PZ -0.02354 0.05757 0.00836 0.00739 -0.09755 25 7 H 1S 0.00969 -0.04319 -0.04042 -0.10478 -0.14793 26 8 H 1S 0.03843 -0.07348 -0.05424 0.14773 -0.05683 27 9 H 1S 0.04678 -0.07390 -0.06398 0.03667 -0.16197 28 10 C 1S 0.02725 -0.13591 -0.11832 -0.31358 -0.33669 29 1PX 0.01406 -0.03614 -0.02338 -0.02107 -0.08533 30 1PY -0.01846 0.07562 0.05402 0.10386 0.07291 31 1PZ 0.00298 -0.00848 -0.00911 0.00721 -0.03917 32 11 C 1S 0.01832 -0.14987 -0.12290 -0.34718 0.30612 33 1PX 0.01551 -0.07824 -0.04869 -0.08865 0.09072 34 1PY 0.00215 -0.00970 -0.00983 -0.04354 -0.04506 35 1PZ 0.00751 -0.04283 -0.03230 -0.05184 0.03911 36 12 H 1S 0.02157 -0.09746 -0.04473 0.02228 0.17205 37 13 H 1S 0.02616 -0.07596 -0.04269 0.13015 0.06584 38 14 H 1S 0.00558 -0.05135 -0.04642 -0.15120 0.08969 39 15 O 1S 0.46272 0.40685 -0.38588 -0.02775 0.07630 40 1PX -0.25083 -0.14054 0.09902 0.01003 -0.00910 41 1PY -0.04845 -0.00706 -0.02097 0.00249 -0.00684 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1.06634 24 1PZ 1.05873 25 7 H 1S 0.83867 26 8 H 1S 0.85344 27 9 H 1S 0.82859 28 10 C 1S 1.12079 29 1PX 1.11313 30 1PY 1.06564 31 1PZ 1.10122 32 11 C 1S 1.12360 33 1PX 1.03871 34 1PY 1.14752 35 1PZ 1.01775 36 12 H 1S 0.85486 37 13 H 1S 0.82742 38 14 H 1S 0.83967 39 15 O 1S 1.87575 40 1PX 1.44268 41 1PY 1.66681 42 1PZ 1.64346 43 16 O 1S 1.88900 44 1PX 1.56519 45 1PY 1.57744 46 1PZ 1.59254 47 17 S 1S 1.87620 48 1PX 0.78378 49 1PY 0.86207 50 1PZ 0.82471 51 1D 0 0.05995 52 1D+1 0.09236 53 1D-1 0.03758 54 1D+2 0.10780 55 1D-2 0.16568 56 18 H 1S 0.83810 57 19 H 1S 0.84181 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996847 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349683 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.900563 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.008090 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877131 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.353763 7 H 0.000000 0.000000 0.000000 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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 0.827417 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839668 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.628693 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.624169 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810139 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838102 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.841808 Mulliken charges: 1 1 C 0.003153 2 C -0.349683 3 C 0.099437 4 C -0.008090 5 C 0.122869 6 C -0.353763 7 H 0.161327 8 H 0.146563 9 H 0.171412 10 C -0.400783 11 C -0.327581 12 H 0.145136 13 H 0.172583 14 H 0.160332 15 O -0.628693 16 O -0.624169 17 S 1.189861 18 H 0.161898 19 H 0.158192 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149715 2 C -0.178272 3 C 0.099437 4 C -0.008090 5 C 0.268005 6 C -0.181180 10 C -0.077559 11 C -0.009057 15 O -0.628693 16 O -0.624169 17 S 1.189861 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4729 Y= 0.3395 Z= 0.0818 Tot= 2.4974 N-N= 3.477643405605D+02 E-N=-6.237563575597D+02 KE=-3.449011679099D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170729 -0.928025 2 O -1.109361 -1.039660 3 O -1.070080 -0.910546 4 O -1.018433 -1.022804 5 O -0.994989 -1.003380 6 O -0.902397 -0.909154 7 O -0.850857 -0.862412 8 O -0.774921 -0.775788 9 O -0.749833 -0.639449 10 O -0.719564 -0.713600 11 O -0.636353 -0.628317 12 O -0.612125 -0.580063 13 O -0.603504 -0.608303 14 O -0.586159 -0.493949 15 O -0.547639 -0.401874 16 O -0.543858 -0.468382 17 O -0.528225 -0.520670 18 O -0.521175 -0.435085 19 O -0.514938 -0.520548 20 O -0.494118 -0.478174 21 O -0.473588 -0.384962 22 O -0.457188 -0.441303 23 O -0.444284 -0.383651 24 O -0.437596 -0.394384 25 O -0.426629 -0.333324 26 O -0.405888 -0.387260 27 O -0.375553 -0.363658 28 O -0.350532 -0.278893 29 O -0.314147 -0.337437 30 V -0.032864 -0.297184 31 V -0.015021 -0.161506 32 V 0.014974 -0.156415 33 V 0.024361 -0.268627 34 V 0.047546 -0.207670 35 V 0.079099 -0.202459 36 V 0.097066 -0.080008 37 V 0.130779 -0.220405 38 V 0.134650 -0.223532 39 V 0.148244 -0.239206 40 V 0.163240 -0.183415 41 V 0.169332 -0.213332 42 V 0.184618 -0.243098 43 V 0.193208 -0.210243 44 V 0.202722 -0.185521 45 V 0.207498 -0.241325 46 V 0.209041 -0.240919 47 V 0.211131 -0.227794 48 V 0.215970 -0.239459 49 V 0.219398 -0.240660 50 V 0.221914 -0.234874 51 V 0.226229 -0.247096 52 V 0.233678 -0.249051 53 V 0.269961 -0.070480 54 V 0.280093 -0.125986 55 V 0.285779 -0.105898 56 V 0.291387 -0.109249 57 V 0.322452 -0.042690 Total kinetic energy from orbitals=-3.449011679099D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RPM6|ZDO|C8H8O2S1|TW2115|16-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.3454812437 ,0.4103341994,1.8287494472|C,-0.0317693056,-0.7992616496,1.224517119|C ,1.1134992402,-0.8917576182,0.2951127872|C,1.5135231192,0.3894924249,- 0.3470839259|C,0.6428748959,1.5560511626,-0.0359176277|C,-0.0017826735 ,1.6229539837,1.1920637877|H,1.4551650901,-2.9850467493,0.5399378765|H ,-0.9657873725,0.4348361777,2.7270867176|H,-0.3737861233,-1.7352245916 ,1.6704254097|C,1.7370063504,-2.0571618126,0.0661737929|C,2.5858145782 ,0.5291967663,-1.1382384798|H,0.7460664907,2.4389081563,-0.6694565564| H,-0.3659192307,2.5672463357,1.5843629629|H,3.2642066911,-0.279373393, -1.3726266001|O,-2.7694886705,-0.5674510591,0.070687939|O,-0.821371495 ,0.7720664973,-1.0455875641|S,-1.479641741,-0.439918374,-0.532659809|H ,2.5790528264,-2.1645328086,-0.6003983907|H,2.8634035738,1.4632263519, -1.6059248862||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064406|RMSD=3. 351e-009|RMSF=1.312e-006|Dipole=0.9715998,-0.1123612,-0.0938372|PG=C01 [X(C8H8O2S1)]||@ MANHOOD BEGINS BY TRYING TO SHAVE FACE, AND ENDS BY TRYING TO SAVE FACE. Job cpu time: 0 days 0 hours 12 minutes 46.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 09:52:16 2017. 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to ts\to ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3454812437,0.4103341994,1.8287494472 C,0,-0.0317693056,-0.7992616496,1.224517119 C,0,1.1134992402,-0.8917576182,0.2951127872 C,0,1.5135231192,0.3894924249,-0.3470839259 C,0,0.6428748959,1.5560511626,-0.0359176277 C,0,-0.0017826735,1.6229539837,1.1920637877 H,0,1.4551650901,-2.9850467493,0.5399378765 H,0,-0.9657873725,0.4348361777,2.7270867176 H,0,-0.3737861233,-1.7352245916,1.6704254097 C,0,1.7370063504,-2.0571618126,0.0661737929 C,0,2.5858145782,0.5291967663,-1.1382384798 H,0,0.7460664907,2.4389081563,-0.6694565564 H,0,-0.3659192307,2.5672463357,1.5843629629 H,0,3.2642066911,-0.279373393,-1.3726266001 O,0,-2.7694886705,-0.5674510591,0.070687939 O,0,-0.821371495,0.7720664973,-1.0455875641 S,0,-1.479641741,-0.439918374,-0.532659809 H,0,2.5790528264,-2.1645328086,-0.6003983907 H,0,2.8634035738,1.4632263519,-1.6059248862 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(5,16) 1.9437 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(10,18) 1.0793 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0812 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0808 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4297 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4715 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.8061 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.4023 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.3362 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2294 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.9015 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.4871 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.2061 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.4619 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.3313 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.3 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 124.0404 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.6517 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.6165 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.2095 calculate D2E/DX2 analytically ! ! A15 A(4,5,16) 90.913 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 121.2131 calculate D2E/DX2 analytically ! ! A17 A(6,5,16) 97.4163 calculate D2E/DX2 analytically ! ! A18 A(12,5,16) 95.5062 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 118.0592 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 120.1634 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 121.1514 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.41 calculate D2E/DX2 analytically ! ! A23 A(3,10,18) 123.6748 calculate D2E/DX2 analytically ! ! A24 A(7,10,18) 112.9114 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.5169 calculate D2E/DX2 analytically ! ! A26 A(4,11,19) 123.4457 calculate D2E/DX2 analytically ! ! A27 A(14,11,19) 113.0372 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 119.2179 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 128.6209 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 26.8833 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -174.597 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -160.9102 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -2.3904 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2285 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 171.2643 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -172.0614 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -1.0256 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -23.6384 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 156.0788 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 177.1344 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -3.1484 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -4.2 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.7742 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 176.0888 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -4.9371 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -0.4248 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) -179.6636 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 179.2689 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 0.0301 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 30.6427 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -165.0893 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,16) -68.4222 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) -148.3692 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,12) 15.8988 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,16) 112.5659 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -0.6532 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) 179.5256 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 178.2687 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -1.5525 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -29.3279 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 159.7291 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 167.0485 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -3.8944 calculate D2E/DX2 analytically ! ! D35 D(16,5,6,1) 65.9783 calculate D2E/DX2 analytically ! ! D36 D(16,5,6,13) -104.9647 calculate D2E/DX2 analytically ! ! D37 D(4,5,16,17) 68.5769 calculate D2E/DX2 analytically ! ! D38 D(6,5,16,17) -51.4561 calculate D2E/DX2 analytically ! ! D39 D(12,5,16,17) -173.9741 calculate D2E/DX2 analytically ! ! D40 D(5,16,17,15) 106.3299 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 -0.345481 0.410334 1.828749 2 6 0 -0.031769 -0.799262 1.224517 3 6 0 1.113499 -0.891758 0.295113 4 6 0 1.513523 0.389492 -0.347084 5 6 0 0.642875 1.556051 -0.035918 6 6 0 -0.001783 1.622954 1.192064 7 1 0 1.455165 -2.985047 0.539938 8 1 0 -0.965787 0.434836 2.727087 9 1 0 -0.373786 -1.735225 1.670425 10 6 0 1.737006 -2.057162 0.066174 11 6 0 2.585815 0.529197 -1.138238 12 1 0 0.746066 2.438908 -0.669457 13 1 0 -0.365919 2.567246 1.584363 14 1 0 3.264207 -0.279373 -1.372627 15 8 0 -2.769489 -0.567451 0.070688 16 8 0 -0.821371 0.772066 -1.045588 17 16 0 -1.479642 -0.439918 -0.532660 18 1 0 2.579053 -2.164533 -0.600398 19 1 0 2.863404 1.463226 -1.605925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388032 0.000000 3 C 2.485178 1.477832 0.000000 4 C 2.861919 2.504195 1.487964 0.000000 5 C 2.401353 2.755238 2.514525 1.488527 0.000000 6 C 1.412071 2.422619 2.893467 2.487279 1.388524 7 H 4.053637 2.730802 2.135072 3.489660 4.648978 8 H 1.091966 2.157105 3.463781 3.949628 3.388084 9 H 2.151579 1.091713 2.194297 3.485212 3.844178 10 C 3.678582 2.460211 1.341395 2.491354 3.776619 11 C 4.172486 3.768177 2.498263 1.339870 2.458568 12 H 3.398179 3.831176 3.486938 2.212017 1.091539 13 H 2.170809 3.402135 3.976877 3.464881 2.159975 14 H 4.873844 4.228344 2.789608 2.136355 3.467990 15 O 3.150025 2.979961 3.902965 4.408454 4.020554 16 O 2.935836 2.871571 2.882623 2.466983 1.943729 17 S 2.754179 2.305023 2.759302 3.111494 2.955626 18 H 4.591688 3.465642 2.137696 2.778951 4.232041 19 H 4.816899 4.638133 3.496006 2.135360 2.721082 6 7 8 9 10 6 C 0.000000 7 H 4.876642 0.000000 8 H 2.167308 4.726545 0.000000 9 H 3.412416 2.486990 2.485189 0.000000 10 C 4.223064 1.079286 4.538238 2.670714 0.000000 11 C 3.649969 4.055188 5.250097 4.666415 2.976631 12 H 2.165714 5.602209 4.299216 4.914519 4.662377 13 H 1.085441 5.935919 2.492555 4.303339 5.302108 14 H 4.567622 3.775077 5.933852 4.961316 2.750094 15 O 3.703452 4.890058 3.363684 3.108415 4.746341 16 O 2.530379 4.670376 3.790469 3.723381 3.973140 17 S 3.068254 4.030042 3.413970 2.784658 3.649781 18 H 4.921249 1.799092 5.513145 3.749694 1.079300 19 H 4.007935 5.135659 5.873268 5.607491 4.056824 11 12 13 14 15 11 C 0.000000 12 H 2.692847 0.000000 13 H 4.503214 2.516483 0.000000 14 H 1.081175 3.771542 5.479493 0.000000 15 O 5.598519 4.684564 4.230211 6.210606 0.000000 16 O 3.417087 2.318771 3.216636 4.231363 2.614486 17 S 4.223014 3.641447 3.842552 4.820313 1.429685 18 H 2.746907 4.955429 5.986299 2.149325 5.622092 19 H 1.080832 2.512378 4.671758 1.803254 6.218051 16 17 18 19 16 O 0.000000 17 S 1.471503 0.000000 18 H 4.514941 4.410429 0.000000 19 H 3.790679 4.861677 3.775258 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 0.571840 -0.376199 1.729643 2 6 0 0.205223 0.821576 1.131679 3 6 0 -1.051685 0.913773 0.359882 4 6 0 -1.560073 -0.376362 -0.179684 5 6 0 -0.679843 -1.554050 0.052606 6 6 0 0.121408 -1.598989 1.185732 7 1 0 -1.314537 3.021483 0.576685 8 1 0 1.305844 -0.388353 2.538025 9 1 0 0.622845 1.762073 1.496226 10 6 0 -1.676087 2.086700 0.176286 11 6 0 -2.730993 -0.513725 -0.816337 12 1 0 -0.884775 -2.453224 -0.531298 13 1 0 0.515158 -2.539474 1.558064 14 1 0 -3.417837 0.303846 -0.985935 15 8 0 2.759133 0.486161 -0.366721 16 8 0 0.652366 -0.838325 -1.168475 17 16 0 1.397961 0.372178 -0.788880 18 1 0 -2.597169 2.194338 -0.375902 19 1 0 -3.087645 -1.454566 -1.211072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588590 0.9422623 0.8590108 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.080621703625 -0.710912945601 3.268552287512 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 0.387814634866 1.552553537488 2.138564308812 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 -1.987396151633 1.726781425390 0.680078447162 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 -2.948109914204 -0.711220260839 -0.339552848369 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 -1.284717514022 -2.936728693862 0.099411260244 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 0.229427378085 -3.021651169399 2.240709544592 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 -2.484115497499 5.709775049263 1.089777353254 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 2.467687300383 -0.733880402221 4.796172385887 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 1.177007131518 3.329834495131 2.827456503515 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 -3.167344978614 3.943290636454 0.333132474265 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 -5.160829465958 -0.970798985249 -1.542653716526 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 -1.671983039138 -4.635922246979 -1.004008559846 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 0.973507179947 -4.798910749906 2.944313410771 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 -6.458776317043 0.574185356805 -1.863146456270 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 5.214005717876 0.918710402157 -0.693002139906 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 O16 Shell 16 SP 6 bf 43 - 46 1.232793099386 -1.584204657050 -2.208097755977 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 S17 Shell 17 SPD 6 bf 47 - 55 2.641764317583 0.703314010453 -1.490766946473 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 H18 Shell 18 S 6 bf 56 - 56 -4.907937683398 4.146698052333 -0.710350927636 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -5.834802847052 -2.748730948813 -2.288593945194 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7643405605 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to ts\to ts.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=1902639. 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) = 0.644061583137E-02 A.U. after 2 cycles NFock= 1 Conv=0.47D-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=8.24D-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=1.76D-03 Max=2.18D-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=1.83D-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=3.47D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.34D-07 Max=6.89D-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=5.52D-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 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61213 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52823 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44428 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10936 -1.07008 -1.01843 -0.99499 1 1 C 1S 0.13047 -0.26548 -0.16744 0.38709 -0.13408 2 1PX -0.01133 0.06620 0.03450 -0.02425 0.00240 3 1PY 0.01381 0.00092 -0.01111 -0.04453 -0.13033 4 1PZ -0.05634 0.08340 0.03586 -0.05446 0.00740 5 2 C 1S 0.14403 -0.26342 -0.17422 0.14104 -0.34808 6 1PX 0.01457 0.06249 0.03113 0.09305 0.05649 7 1PY -0.04761 0.08561 0.03548 -0.13506 -0.03349 8 1PZ -0.03498 0.02215 -0.00339 0.08527 0.01380 9 3 C 1S 0.09591 -0.31219 -0.20567 -0.29257 -0.33515 10 1PX 0.03572 -0.02282 0.00694 0.14012 -0.05904 11 1PY -0.02633 0.06634 0.01798 -0.06311 -0.17927 12 1PZ 0.00353 -0.00078 -0.00964 0.08623 -0.06569 13 4 C 1S 0.07718 -0.33124 -0.20273 -0.31856 0.28880 14 1PX 0.03659 -0.05968 0.00520 0.13757 -0.07035 15 1PY 0.00483 -0.00398 -0.01202 -0.09002 -0.19270 16 1PZ 0.01454 -0.03318 -0.02213 0.06770 -0.07200 17 5 C 1S 0.08926 -0.31022 -0.14155 0.10936 0.37107 18 1PX 0.02673 -0.01369 0.03191 0.12449 -0.05113 19 1PY 0.03927 -0.09044 -0.02802 -0.04173 0.01023 20 1PZ 0.01722 -0.04572 -0.04842 0.11696 -0.00384 21 6 C 1S 0.10123 -0.27315 -0.14399 0.35314 0.16288 22 1PX 0.00171 0.03622 0.02180 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-0.05706 -0.02905 43 16 O 1S -0.03824 0.04950 0.10105 -0.46682 -0.17063 44 1PX 0.03850 0.07466 -0.06047 0.15653 0.00899 45 1PY 0.04800 0.00619 -0.09042 0.24141 0.09268 46 1PZ -0.03250 -0.03576 0.01850 0.06531 0.03343 47 17 S 1S 0.03619 -0.02964 -0.05046 0.48303 0.18345 48 1PX -0.03571 0.03717 0.00154 -0.07596 -0.00604 49 1PY 0.00524 -0.05083 0.02050 0.04412 0.00632 50 1PZ 0.02392 -0.05019 0.04850 0.00855 -0.00187 51 1D 0 0.00806 -0.00297 0.00463 0.00743 0.00292 52 1D+1 -0.00346 0.00693 -0.00344 -0.00859 0.00190 53 1D-1 0.00463 0.00405 -0.00196 0.00153 -0.00405 54 1D+2 -0.00693 -0.00902 -0.00031 -0.01230 0.00127 55 1D-2 -0.00057 0.00460 -0.00454 -0.00296 0.00176 56 18 H 1S -0.12578 0.20264 0.08857 -0.02817 0.20767 57 19 H 1S 0.16220 0.12232 0.18650 0.08054 -0.14872 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61213 -0.60350 -0.58616 -0.54764 1 1 C 1S -0.03603 0.01093 -0.17094 -0.06873 -0.00836 2 1PX -0.21681 0.13295 -0.10667 0.15188 0.15642 3 1PY 0.05269 0.25666 0.10049 -0.18452 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C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.841808 Mulliken charges: 1 1 C 0.003153 2 C -0.349683 3 C 0.099437 4 C -0.008090 5 C 0.122869 6 C -0.353763 7 H 0.161327 8 H 0.146563 9 H 0.171412 10 C -0.400783 11 C -0.327581 12 H 0.145136 13 H 0.172583 14 H 0.160332 15 O -0.628693 16 O -0.624169 17 S 1.189861 18 H 0.161898 19 H 0.158192 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149715 2 C -0.178272 3 C 0.099437 4 C -0.008090 5 C 0.268005 6 C -0.181180 10 C -0.077559 11 C -0.009057 15 O -0.628693 16 O -0.624169 17 S 1.189861 APT charges: 1 1 C 0.309561 2 C -0.612442 3 C 0.219198 4 C -0.023543 5 C 0.339065 6 C -0.744525 7 H 0.218238 8 H 0.163264 9 H 0.185967 10 C -0.519310 11 C -0.397922 12 H 0.145210 13 H 0.217048 14 H 0.166715 15 O -0.762012 16 O -0.566508 17 S 1.275753 18 H 0.170383 19 H 0.215831 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472825 2 C -0.426475 3 C 0.219198 4 C -0.023543 5 C 0.484275 6 C -0.527477 10 C -0.130688 11 C -0.015376 15 O -0.762012 16 O -0.566508 17 S 1.275753 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4729 Y= 0.3395 Z= 0.0818 Tot= 2.4974 N-N= 3.477643405605D+02 E-N=-6.237563576053D+02 KE=-3.449011679105D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170729 -0.928025 2 O -1.109361 -1.039660 3 O -1.070080 -0.910546 4 O -1.018433 -1.022804 5 O -0.994989 -1.003380 6 O -0.902397 -0.909154 7 O -0.850857 -0.862412 8 O -0.774921 -0.775788 9 O -0.749833 -0.639449 10 O -0.719564 -0.713600 11 O -0.636353 -0.628317 12 O -0.612125 -0.580063 13 O -0.603504 -0.608303 14 O -0.586159 -0.493949 15 O -0.547639 -0.401874 16 O -0.543858 -0.468382 17 O -0.528225 -0.520670 18 O -0.521175 -0.435085 19 O -0.514938 -0.520548 20 O -0.494118 -0.478174 21 O -0.473588 -0.384962 22 O -0.457188 -0.441303 23 O -0.444284 -0.383651 24 O -0.437596 -0.394384 25 O -0.426629 -0.333324 26 O -0.405888 -0.387260 27 O -0.375553 -0.363658 28 O -0.350532 -0.278893 29 O -0.314147 -0.337437 30 V -0.032864 -0.297184 31 V -0.015021 -0.161506 32 V 0.014974 -0.156415 33 V 0.024361 -0.268627 34 V 0.047546 -0.207670 35 V 0.079099 -0.202459 36 V 0.097066 -0.080008 37 V 0.130779 -0.220405 38 V 0.134650 -0.223532 39 V 0.148244 -0.239206 40 V 0.163240 -0.183415 41 V 0.169332 -0.213332 42 V 0.184618 -0.243098 43 V 0.193208 -0.210243 44 V 0.202722 -0.185521 45 V 0.207498 -0.241325 46 V 0.209041 -0.240919 47 V 0.211131 -0.227794 48 V 0.215970 -0.239459 49 V 0.219398 -0.240660 50 V 0.221914 -0.234874 51 V 0.226229 -0.247096 52 V 0.233678 -0.249051 53 V 0.269961 -0.070480 54 V 0.280093 -0.125986 55 V 0.285779 -0.105898 56 V 0.291387 -0.109249 57 V 0.322452 -0.042690 Total kinetic energy from orbitals=-3.449011679105D+01 Exact polarizability: 120.741 11.409 119.328 18.433 3.485 76.843 Approx polarizability: 95.249 15.570 98.091 20.924 3.372 65.970 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 --- -453.5273 -1.1503 -0.8267 -0.1839 0.3159 0.5235 Low frequencies --- 1.7152 57.4024 91.9052 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2500893 41.3768985 34.4271896 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 -- -453.5273 57.4024 91.9052 Red. masses -- 9.1990 3.7856 7.4138 Frc consts -- 1.1148 0.0073 0.0369 IR Inten -- 35.5363 0.1063 6.8382 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 0.08 0.05 -0.14 0.22 0.09 -0.40 0.11 0.13 -0.07 15 8 0.02 0.04 -0.02 -0.01 0.01 -0.08 -0.09 0.41 -0.20 16 8 0.27 0.16 -0.27 0.00 -0.09 0.04 0.06 -0.16 0.13 17 16 0.09 -0.04 -0.11 -0.02 -0.05 -0.04 -0.11 -0.01 0.00 18 1 0.05 0.00 -0.08 -0.20 -0.03 0.35 0.33 0.12 -0.24 19 1 -0.04 0.02 0.03 0.21 0.08 -0.34 0.01 0.12 -0.08 4 5 6 A A A Frequencies -- 145.7997 175.8688 222.9921 Red. masses -- 6.3131 10.7396 5.6717 Frc consts -- 0.0791 0.1957 0.1662 IR Inten -- 4.2282 6.3292 16.4908 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 0.24 -0.02 -0.33 0.09 0.10 -0.01 -0.06 -0.06 0.22 15 8 -0.09 -0.22 -0.04 -0.35 0.12 0.55 -0.06 -0.06 -0.05 16 8 -0.23 0.17 -0.06 0.03 -0.16 -0.14 0.06 -0.16 -0.08 17 16 -0.14 0.10 0.02 -0.13 -0.07 -0.12 -0.04 -0.11 -0.05 18 1 0.23 -0.01 -0.30 0.08 0.08 0.06 0.06 0.05 -0.19 19 1 0.26 -0.03 -0.25 0.00 0.08 0.02 0.14 0.01 -0.01 7 8 9 A A A Frequencies -- 261.7524 307.3513 329.2976 Red. masses -- 4.4657 12.7362 2.6947 Frc consts -- 0.1803 0.7089 0.1722 IR Inten -- 0.1905 57.4843 7.5238 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 0.18 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 0.02 0.15 -0.10 -0.06 -0.27 -0.15 -0.18 -0.42 -0.17 15 8 0.05 0.06 -0.06 0.05 0.35 0.06 0.00 -0.03 -0.02 16 8 -0.03 -0.05 0.11 -0.49 0.25 -0.21 0.06 -0.03 0.01 17 16 0.01 -0.08 0.14 0.18 -0.30 0.02 -0.03 0.01 0.04 18 1 -0.03 -0.05 -0.17 0.04 0.10 0.10 0.15 0.43 0.15 19 1 -0.05 0.15 -0.18 0.20 -0.23 -0.03 0.22 -0.37 0.03 10 11 12 A A A Frequencies -- 340.1543 402.0512 429.1160 Red. masses -- 11.7584 2.5724 3.0365 Frc consts -- 0.8016 0.2450 0.3294 IR Inten -- 81.9762 0.1837 7.8649 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 0.00 0.14 0.07 0.12 0.03 -0.12 -0.03 0.20 5 6 0.01 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 0.08 -0.50 8 1 0.17 -0.11 -0.13 0.25 -0.16 -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 -0.12 -0.13 -0.08 -0.10 -0.27 0.02 -0.09 -0.02 0.13 15 8 0.04 -0.01 0.14 0.00 0.00 0.00 0.02 0.00 -0.01 16 8 -0.13 0.00 0.42 0.00 0.00 -0.03 0.10 -0.03 -0.15 17 16 0.19 0.09 -0.37 -0.01 -0.01 0.02 0.00 0.00 0.01 18 1 0.09 0.06 -0.15 -0.08 -0.24 -0.20 -0.12 -0.07 0.17 19 1 0.19 -0.04 -0.33 0.32 -0.19 0.06 0.22 0.11 -0.46 13 14 15 A A A Frequencies -- 454.9111 492.4420 550.1934 Red. masses -- 2.7986 3.6322 3.5549 Frc consts -- 0.3412 0.5190 0.6340 IR Inten -- 7.3088 3.6321 2.4765 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 0.20 -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 -0.17 0.02 0.27 -0.20 -0.21 -0.30 -0.07 -0.09 0.40 15 8 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.00 16 8 0.01 0.00 -0.04 0.02 -0.02 0.03 -0.04 0.02 0.10 17 16 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 18 1 0.23 0.05 -0.19 -0.05 -0.41 0.03 -0.11 -0.11 0.33 19 1 -0.10 0.09 -0.22 0.02 -0.22 0.12 0.27 0.06 -0.32 16 17 18 A A A Frequencies -- 599.2441 604.6219 721.5800 Red. masses -- 1.1494 1.4049 3.4745 Frc consts -- 0.2432 0.3026 1.0659 IR Inten -- 6.5007 4.0241 4.1221 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 -0.16 -0.08 0.30 -0.32 -0.12 0.54 0.07 0.03 -0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 0.02 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.31 0.08 -0.51 -0.22 -0.04 0.30 -0.04 0.01 0.02 19 1 0.18 0.06 -0.30 0.22 0.11 -0.47 -0.21 -0.08 0.41 19 20 21 A A A Frequencies -- 783.7276 824.2751 840.9508 Red. masses -- 1.3368 5.2220 3.0404 Frc consts -- 0.4838 2.0904 1.2668 IR Inten -- 115.6986 0.1224 1.2009 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 0.07 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 0.02 0.00 -0.06 0.29 0.12 0.08 -0.01 -0.10 -0.02 15 8 0.05 0.01 0.02 0.01 0.00 0.00 0.01 0.00 0.00 16 8 -0.03 -0.07 -0.06 0.00 0.01 0.02 -0.01 -0.01 0.00 17 16 0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 18 1 0.04 0.01 -0.05 -0.11 0.30 0.06 0.06 0.08 0.05 19 1 0.01 -0.01 0.02 0.08 0.07 -0.06 0.40 -0.10 0.21 22 23 24 A A A Frequencies -- 863.5410 920.2051 945.9418 Red. masses -- 2.6209 1.4089 1.5571 Frc consts -- 1.1515 0.7029 0.8209 IR Inten -- 4.6644 4.4351 7.6751 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 -0.02 -0.02 -0.05 0.09 0.06 0.08 -0.44 -0.33 -0.29 15 8 -0.14 -0.03 -0.04 -0.03 0.00 -0.01 0.01 0.00 0.00 16 8 0.11 0.18 0.10 0.02 0.04 0.01 -0.01 -0.01 0.00 17 16 -0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 18 1 0.02 0.04 -0.02 0.04 0.00 -0.08 0.02 -0.15 -0.02 19 1 0.07 -0.02 0.05 -0.09 0.03 -0.01 0.48 -0.20 0.21 25 26 27 A A A Frequencies -- 950.0948 981.7993 988.0855 Red. masses -- 1.5577 1.6255 1.5650 Frc consts -- 0.8285 0.9232 0.9002 IR Inten -- 3.4858 13.3755 44.1622 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 0.21 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 -0.14 -0.10 -0.06 -0.08 -0.06 -0.15 -0.09 -0.07 -0.14 15 8 0.02 0.00 0.01 -0.07 -0.01 -0.02 -0.03 -0.01 -0.01 16 8 -0.01 -0.02 -0.01 0.05 0.07 0.01 0.02 0.03 0.00 17 16 0.00 0.01 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 18 1 -0.07 0.65 0.07 0.03 0.20 -0.06 -0.03 -0.09 0.05 19 1 0.12 -0.06 0.07 0.08 -0.03 0.01 0.12 -0.04 0.01 28 29 30 A A A Frequencies -- 1026.0045 1039.1604 1137.3088 Red. masses -- 1.3821 1.3604 1.5413 Frc consts -- 0.8572 0.8655 1.1746 IR Inten -- 50.1772 115.9150 13.2728 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 0.33 13 1 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.07 0.22 0.16 14 1 0.10 0.04 -0.18 0.30 0.13 -0.57 0.00 0.00 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.34 -0.08 0.55 0.11 0.03 -0.17 -0.01 0.02 0.01 19 1 0.09 0.04 -0.18 0.30 0.13 -0.58 0.04 -0.02 0.02 31 32 33 A A A Frequencies -- 1146.7182 1160.5542 1182.5726 Red. masses -- 1.4848 11.1859 1.0784 Frc consts -- 1.1503 8.8767 0.8885 IR Inten -- 40.9029 200.9363 2.6812 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 -0.30 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 0.08 0.06 0.04 0.01 0.01 -0.03 -0.03 -0.02 -0.02 15 8 -0.04 0.00 -0.01 0.53 0.05 0.16 0.00 0.00 0.00 16 8 0.00 -0.01 -0.01 0.11 0.21 0.08 0.00 0.00 0.00 17 16 0.02 0.01 0.01 -0.33 -0.14 -0.11 0.00 0.00 0.00 18 1 0.00 0.09 0.01 0.00 0.01 0.00 0.00 0.05 0.01 19 1 -0.20 0.07 -0.09 -0.10 0.04 -0.04 0.01 -0.01 0.01 34 35 36 A A A Frequencies -- 1244.5198 1305.5629 1328.9164 Red. masses -- 1.3881 1.3337 1.2449 Frc consts -- 1.2667 1.3393 1.2953 IR Inten -- 0.3014 15.3385 17.5498 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 0.07 0.06 0.05 0.18 0.19 0.13 0.33 0.35 0.25 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.10 0.02 0.00 0.34 0.06 -0.02 -0.50 -0.10 19 1 -0.14 0.05 -0.05 0.32 -0.18 0.13 0.36 -0.22 0.14 37 38 39 A A A Frequencies -- 1344.2659 1371.2737 1435.2528 Red. masses -- 1.3859 2.4110 4.2108 Frc consts -- 1.4756 2.6712 5.1106 IR Inten -- 5.1543 31.9698 6.5400 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 0.27 0.31 0.21 -0.08 -0.14 -0.07 0.05 0.08 0.05 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.45 0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 19 1 0.31 -0.21 0.12 -0.36 0.24 -0.13 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1499.9697 1604.8771 1763.8534 Red. masses -- 10.2205 8.7242 9.9427 Frc consts -- 13.5484 13.2391 18.2255 IR Inten -- 258.7054 48.8427 7.7391 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 0.02 0.04 0.02 0.02 -0.05 -0.02 0.07 -0.10 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.08 -0.08 0.02 0.01 0.00 0.00 0.01 0.00 0.00 17 16 0.01 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.05 -0.02 -0.05 -0.03 -0.03 0.22 -0.01 0.13 19 1 0.00 -0.02 0.01 0.00 0.03 0.01 0.07 0.09 0.05 43 44 45 A A A Frequencies -- 1768.2028 2723.4180 2729.5737 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0621 4.7830 4.8046 IR Inten -- 7.0111 37.1339 41.5645 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 -0.16 0.22 -0.04 0.48 -0.51 0.13 0.05 -0.05 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.11 -0.01 0.07 -0.06 0.01 -0.04 0.61 -0.12 0.35 19 1 -0.07 -0.24 -0.09 -0.26 -0.56 -0.26 -0.03 -0.06 -0.03 46 47 48 A A A Frequencies -- 2736.1553 2739.2802 2750.0853 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7823 IR Inten -- 101.5951 34.8271 135.0826 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 -0.09 0.10 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.01 0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 19 1 0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2769.2452 2780.2982 2790.1357 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5094 217.5154 151.8377 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 -0.06 0.08 -0.02 -0.39 0.46 -0.10 -0.17 0.20 -0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.00 -0.02 0.23 -0.03 0.14 -0.53 0.06 -0.32 19 1 -0.03 -0.09 -0.04 -0.22 -0.58 -0.24 -0.10 -0.25 -0.11 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.732191915.327742100.95286 X 0.99861 -0.02361 0.04718 Y 0.02260 0.99950 0.02200 Z -0.04768 -0.02090 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): 1.55886 0.94226 0.85901 1 imaginary frequencies ignored. Zero-point vibrational energy 344898.4 (Joules/Mol) 82.43269 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.59 132.23 209.77 253.04 320.84 (Kelvin) 376.60 442.21 473.79 489.41 578.46 617.40 654.51 708.51 791.60 862.18 869.91 1038.19 1127.61 1185.95 1209.94 1242.44 1323.97 1361.00 1366.97 1412.59 1421.63 1476.19 1495.12 1636.33 1649.87 1669.78 1701.46 1790.58 1878.41 1912.01 1934.10 1972.95 2065.01 2158.12 2309.06 2537.79 2544.05 3918.39 3927.24 3936.71 3941.21 3956.75 3984.32 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 88.849 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 27.530 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 0.862 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 0.103141D-43 -43.986569 -101.282817 Total V=0 0.273492D+17 16.436944 37.847463 Vib (Bot) 0.155933D-57 -57.807063 -133.105682 Vib (Bot) 1 0.359852D+01 0.556124 1.280523 Vib (Bot) 2 0.223639D+01 0.349548 0.804865 Vib (Bot) 3 0.139240D+01 0.143764 0.331029 Vib (Bot) 4 0.114366D+01 0.058297 0.134233 Vib (Bot) 5 0.885925D+00 -0.052603 -0.121123 Vib (Bot) 6 0.741403D+00 -0.129946 -0.299212 Vib (Bot) 7 0.616176D+00 -0.210295 -0.484222 Vib (Bot) 8 0.567653D+00 -0.245917 -0.566244 Vib (Bot) 9 0.545832D+00 -0.262941 -0.605445 Vib (Bot) 10 0.442651D+00 -0.353939 -0.814974 Vib (Bot) 11 0.406321D+00 -0.391131 -0.900612 Vib (Bot) 12 0.375462D+00 -0.425434 -0.979597 Vib (Bot) 13 0.335983D+00 -0.473682 -1.090694 Vib (Bot) 14 0.285179D+00 -0.544883 -1.254639 Vib (Bot) 15 0.249374D+00 -0.603149 -1.388802 Vib (Bot) 16 0.245789D+00 -0.609437 -1.403281 Vib (V=0) 0.413476D+03 2.616450 6.024599 Vib (V=0) 1 0.413309D+01 0.616275 1.419026 Vib (V=0) 2 0.279161D+01 0.445854 1.026617 Vib (V=0) 3 0.197945D+01 0.296545 0.682820 Vib (V=0) 4 0.174818D+01 0.242587 0.558576 Vib (V=0) 5 0.151728D+01 0.181066 0.416921 Vib (V=0) 6 0.139425D+01 0.144340 0.332355 Vib (V=0) 7 0.129352D+01 0.111773 0.257367 Vib (V=0) 8 0.125646D+01 0.099148 0.228298 Vib (V=0) 9 0.124022D+01 0.093500 0.215292 Vib (V=0) 10 0.116779D+01 0.067364 0.155111 Vib (V=0) 11 0.114428D+01 0.058532 0.134776 Vib (V=0) 12 0.112528D+01 0.051260 0.118030 Vib (V=0) 13 0.110240D+01 0.042339 0.097489 Vib (V=0) 14 0.107561D+01 0.031655 0.072888 Vib (V=0) 15 0.105874D+01 0.024788 0.057077 Vib (V=0) 16 0.105715D+01 0.024135 0.055573 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772645D+06 5.887980 13.557575 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001169 -0.000002351 0.000001382 2 6 0.000000903 0.000001140 0.000002452 3 6 0.000003201 -0.000000872 0.000000766 4 6 -0.000002104 0.000000161 -0.000000129 5 6 -0.000001113 0.000001924 -0.000001166 6 6 0.000001098 0.000000639 -0.000001209 7 1 0.000000225 0.000000051 0.000000132 8 1 -0.000000576 -0.000000318 -0.000000528 9 1 -0.000001345 -0.000000547 -0.000000421 10 6 0.000000623 0.000000141 0.000000598 11 6 -0.000000138 -0.000000313 -0.000000152 12 1 0.000000201 -0.000000056 -0.000000211 13 1 0.000000790 0.000000233 0.000000117 14 1 0.000000162 0.000000045 0.000000212 15 8 -0.000000726 0.000000252 -0.000000373 16 8 -0.000001113 -0.000002524 0.000003614 17 16 -0.000000896 0.000002439 -0.000004764 18 1 -0.000000247 -0.000000052 -0.000000157 19 1 -0.000000113 0.000000007 -0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004764 RMS 0.000001312 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015294 RMS 0.000002115 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 --- -0.06423 0.00216 0.01086 0.01140 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02944 0.04199 0.04422 0.04655 Eigenvalues --- 0.06075 0.07775 0.07989 0.08516 0.08589 Eigenvalues --- 0.09249 0.10118 0.10408 0.10656 0.10774 Eigenvalues --- 0.10869 0.14120 0.14727 0.14866 0.16120 Eigenvalues --- 0.18470 0.22900 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27183 0.27650 0.27936 0.28115 Eigenvalues --- 0.28715 0.36840 0.37731 0.39065 0.45015 Eigenvalues --- 0.49934 0.53986 0.61820 0.75672 0.76880 Eigenvalues --- 0.83764 Eigenvectors required to have negative eigenvalues: R12 R19 D1 D9 D3 1 0.77735 -0.21984 -0.18900 0.18259 -0.16065 R2 R1 D31 R10 D21 1 0.15878 -0.15194 0.14974 -0.14619 -0.14245 Angle between quadratic step and forces= 81.37 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016375 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 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R2 2.66843 0.00000 0.00000 0.00000 0.00000 2.66843 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.79270 0.00000 0.00000 0.00000 0.00000 2.79270 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 2.81184 0.00000 0.00000 0.00000 0.00000 2.81185 R7 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R8 2.81291 0.00000 0.00000 0.00000 0.00000 2.81291 R9 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R10 2.62393 0.00000 0.00000 0.00000 0.00000 2.62393 R11 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R12 3.67312 0.00000 0.00000 -0.00006 -0.00006 3.67305 R13 2.05119 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 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R17 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.70171 0.00000 0.00000 0.00000 0.00000 2.70171 R19 2.78074 0.00000 0.00000 -0.00001 -0.00001 2.78073 A1 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A2 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A3 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A4 2.09840 0.00000 0.00000 -0.00002 -0.00002 2.09838 A5 2.09268 0.00000 0.00000 0.00001 0.00001 2.09269 A6 2.03308 0.00000 0.00000 0.00001 0.00001 2.03309 A7 2.01073 0.00000 0.00000 0.00000 0.00000 2.01072 A8 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A9 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A10 2.01236 0.00000 0.00000 0.00001 0.00001 2.01237 A11 2.16491 0.00000 0.00000 -0.00001 -0.00001 2.16491 A12 2.10577 0.00000 0.00000 0.00000 0.00000 2.10577 A13 2.08770 0.00000 0.00000 0.00000 0.00000 2.08770 A14 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 A15 1.58673 0.00000 0.00000 -0.00001 -0.00001 1.58672 A16 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A17 1.70024 0.00000 0.00000 0.00001 0.00001 1.70025 A18 1.66690 0.00000 0.00000 0.00001 0.00001 1.66690 A19 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 A20 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A21 2.11449 0.00000 0.00000 0.00000 0.00000 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 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A26 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.08075 0.00002 0.00000 0.00003 0.00003 2.08077 A29 2.24486 0.00000 0.00000 0.00000 0.00000 2.24486 D1 0.46920 0.00000 0.00000 0.00003 0.00003 0.46924 D2 -3.04729 0.00000 0.00000 0.00003 0.00003 -3.04726 D3 -2.80841 0.00000 0.00000 0.00002 0.00002 -2.80839 D4 -0.04172 0.00000 0.00000 0.00002 0.00002 -0.04170 D5 0.00399 0.00000 0.00000 0.00007 0.00007 0.00406 D6 2.98913 0.00000 0.00000 0.00007 0.00007 2.98920 D7 -3.00304 0.00000 0.00000 0.00008 0.00008 -3.00296 D8 -0.01790 0.00000 0.00000 0.00008 0.00008 -0.01782 D9 -0.41257 0.00000 0.00000 -0.00018 -0.00018 -0.41275 D10 2.72409 0.00000 0.00000 -0.00021 -0.00021 2.72388 D11 3.09158 0.00000 0.00000 -0.00018 -0.00018 3.09140 D12 -0.05495 0.00000 0.00000 -0.00020 -0.00020 -0.05515 D13 -0.07330 0.00000 0.00000 0.00021 0.00021 -0.07309 D14 3.05039 0.00000 0.00000 0.00022 0.00022 3.05061 D15 3.07333 0.00000 0.00000 0.00024 0.00024 3.07357 D16 -0.08617 0.00000 0.00000 0.00025 0.00025 -0.08592 D17 -0.00741 0.00000 0.00000 0.00001 0.00001 -0.00740 D18 -3.13572 0.00000 0.00000 0.00001 0.00001 -3.13571 D19 3.12883 0.00000 0.00000 -0.00001 -0.00001 3.12882 D20 0.00053 0.00000 0.00000 -0.00001 -0.00001 0.00051 D21 0.53482 0.00000 0.00000 -0.00012 -0.00012 0.53469 D22 -2.88135 0.00000 0.00000 -0.00014 -0.00014 -2.88149 D23 -1.19419 0.00000 0.00000 -0.00013 -0.00013 -1.19433 D24 -2.58953 0.00000 0.00000 -0.00013 -0.00013 -2.58967 D25 0.27749 0.00000 0.00000 -0.00015 -0.00015 0.27734 D26 1.96465 0.00000 0.00000 -0.00014 -0.00014 1.96450 D27 -0.01140 0.00000 0.00000 0.00000 0.00000 -0.01140 D28 3.13331 0.00000 0.00000 -0.00001 -0.00001 3.13331 D29 3.11138 0.00000 0.00000 0.00001 0.00001 3.11138 D30 -0.02710 0.00000 0.00000 0.00001 0.00001 -0.02709 D31 -0.51187 0.00000 0.00000 -0.00003 -0.00003 -0.51189 D32 2.78780 0.00000 0.00000 -0.00002 -0.00002 2.78777 D33 2.91555 0.00000 0.00000 -0.00001 -0.00001 2.91553 D34 -0.06797 0.00000 0.00000 -0.00001 -0.00001 -0.06798 D35 1.15154 0.00000 0.00000 -0.00003 -0.00003 1.15151 D36 -1.83198 0.00000 0.00000 -0.00003 -0.00003 -1.83201 D37 1.19689 0.00000 0.00000 -0.00006 -0.00006 1.19683 D38 -0.89808 0.00000 0.00000 -0.00006 -0.00006 -0.89814 D39 -3.03642 0.00000 0.00000 -0.00006 -0.00006 -3.03648 D40 1.85581 0.00000 0.00000 0.00007 0.00007 1.85587 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000466 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-1.078264D-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(5,16) 1.9437 -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(10,18) 1.0793 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0812 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0808 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4297 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.8061 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.4023 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.3362 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2294 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.9015 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.4871 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2061 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.4619 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3313 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.3 -DE/DX = 0.0 ! ! A11 A(3,4,11) 124.0404 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.6517 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.6165 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.2095 -DE/DX = 0.0 ! ! A15 A(4,5,16) 90.913 -DE/DX = 0.0 ! ! A16 A(6,5,12) 121.2131 -DE/DX = 0.0 ! ! A17 A(6,5,16) 97.4163 -DE/DX = 0.0 ! ! A18 A(12,5,16) 95.5062 -DE/DX = 0.0 ! ! A19 A(1,6,5) 118.0592 -DE/DX = 0.0 ! ! A20 A(1,6,13) 120.1634 -DE/DX = 0.0 ! ! A21 A(5,6,13) 121.1514 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.41 -DE/DX = 0.0 ! ! A23 A(3,10,18) 123.6748 -DE/DX = 0.0 ! ! A24 A(7,10,18) 112.9114 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.5169 -DE/DX = 0.0 ! ! A26 A(4,11,19) 123.4457 -DE/DX = 0.0 ! ! A27 A(14,11,19) 113.0372 -DE/DX = 0.0 ! ! A28 A(5,16,17) 119.2179 -DE/DX = 0.0 ! ! A29 A(15,17,16) 128.6209 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 26.8833 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -174.597 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -160.9102 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -2.3904 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2285 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 171.2643 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -172.0614 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -1.0256 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -23.6384 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 156.0788 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 177.1344 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -3.1484 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -4.2 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.7742 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 176.0888 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.9371 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -0.4248 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) -179.6636 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 179.2689 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 0.0301 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 30.6427 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -165.0893 -DE/DX = 0.0 ! ! D23 D(3,4,5,16) -68.4222 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) -148.3692 -DE/DX = 0.0 ! ! D25 D(11,4,5,12) 15.8988 -DE/DX = 0.0 ! ! D26 D(11,4,5,16) 112.5659 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -0.6532 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) 179.5256 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 178.2687 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -1.5525 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -29.3279 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 159.7291 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 167.0485 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -3.8944 -DE/DX = 0.0 ! ! D35 D(16,5,6,1) 65.9783 -DE/DX = 0.0 ! ! D36 D(16,5,6,13) -104.9647 -DE/DX = 0.0 ! ! D37 D(4,5,16,17) 68.5769 -DE/DX = 0.0 ! ! D38 D(6,5,16,17) -51.4561 -DE/DX = 0.0 ! ! D39 D(12,5,16,17) -173.9741 -DE/DX = 0.0 ! ! D40 D(5,16,17,15) 106.3299 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RPM6|ZDO|C8H8O2S1|TW2115|16-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.3454812437,0.4103341994,1.8287494472|C,-0 .0317693056,-0.7992616496,1.224517119|C,1.1134992402,-0.8917576182,0.2 951127872|C,1.5135231192,0.3894924249,-0.3470839259|C,0.6428748959,1.5 560511626,-0.0359176277|C,-0.0017826735,1.6229539837,1.1920637877|H,1. 4551650901,-2.9850467493,0.5399378765|H,-0.9657873725,0.4348361777,2.7 270867176|H,-0.3737861233,-1.7352245916,1.6704254097|C,1.7370063504,-2 .0571618126,0.0661737929|C,2.5858145782,0.5291967663,-1.1382384798|H,0 .7460664907,2.4389081563,-0.6694565564|H,-0.3659192307,2.5672463357,1. 5843629629|H,3.2642066911,-0.279373393,-1.3726266001|O,-2.7694886705,- 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Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 09:52:58 2017.