Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3608. 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. 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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=\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\die ls alder\exercise3_dielsalder_exo_TS_opt_TSbarny_pm6_trial1.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; -------------------------------------------------- exercise3_dielsalder_exo_TS_opt_TSbarny_pm6_trial1 -------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.29102 1.62539 0. C -1.14942 1.17806 0.57576 C -0.15019 2.09969 1.11165 C -0.42003 3.52704 0.99357 C -1.65098 3.94437 0.33555 C -2.55076 3.04335 -0.12754 H -3.04373 0.93629 -0.38321 H -0.94475 0.11316 0.67686 C 0.53366 4.45385 1.34146 H -1.82435 5.01693 0.24125 H -3.47918 3.35144 -0.60265 O 1.90192 3.92348 -0.04438 S 2.43661 2.57298 -0.14671 O 3.70248 2.07317 0.28073 H 1.3322 4.25967 2.04894 H 0.44446 5.49904 1.06695 C 1.05292 1.63005 1.57268 H 1.6853 2.18513 2.25522 H 1.29532 0.57622 1.5695 Add virtual bond connecting atoms O12 and C9 Dist= 3.81D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3546 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4472 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4612 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4574 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3713 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4568 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.3746 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.355 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,11) 1.0875 calculate D2E/DX2 analytically ! ! R13 R(9,12) 2.0184 calculate D2E/DX2 analytically ! ! R14 R(9,15) 1.0844 calculate D2E/DX2 analytically ! ! R15 R(9,16) 1.0843 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4561 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.4265 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0835 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0814 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8162 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5075 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6763 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5964 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3815 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0119 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4777 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.4807 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.6728 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.2671 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 120.7549 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 120.4899 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6673 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 117.0721 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 121.2569 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1484 calculate D2E/DX2 analytically ! ! A17 A(1,6,11) 117.99 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 121.8615 calculate D2E/DX2 analytically ! ! A19 A(4,9,12) 96.8566 calculate D2E/DX2 analytically ! ! A20 A(4,9,15) 123.7309 calculate D2E/DX2 analytically ! ! A21 A(4,9,16) 121.922 calculate D2E/DX2 analytically ! ! A22 A(12,9,15) 84.3593 calculate D2E/DX2 analytically ! ! A23 A(12,9,16) 97.7718 calculate D2E/DX2 analytically ! ! A24 A(15,9,16) 113.4753 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 122.7442 calculate D2E/DX2 analytically ! ! A26 A(12,13,14) 129.0322 calculate D2E/DX2 analytically ! ! A27 A(3,17,18) 123.2573 calculate D2E/DX2 analytically ! ! A28 A(3,17,19) 121.9668 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 111.7336 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1711 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9746 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.8843 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0808 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2622 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,11) 179.6421 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.7912 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,11) -0.3045 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5573 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -173.7018 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.4108 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 7.4447 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8916 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) -172.9154 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 172.1659 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,9) 0.1422 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,18) -159.5323 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,19) -0.9034 calculate D2E/DX2 analytically ! ! D19 D(4,3,17,18) 27.6157 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,19) -173.7554 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.8143 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,10) -178.8854 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,6) 173.86 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,10) -6.8397 calculate D2E/DX2 analytically ! ! D25 D(3,4,9,12) 62.9306 calculate D2E/DX2 analytically ! ! D26 D(3,4,9,15) -24.8486 calculate D2E/DX2 analytically ! ! D27 D(3,4,9,16) 166.5447 calculate D2E/DX2 analytically ! ! D28 D(5,4,9,12) -108.9158 calculate D2E/DX2 analytically ! ! D29 D(5,4,9,15) 163.305 calculate D2E/DX2 analytically ! ! D30 D(5,4,9,16) -5.3017 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.256 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,11) 178.8435 calculate D2E/DX2 analytically ! ! D33 D(10,5,6,1) 179.4728 calculate D2E/DX2 analytically ! ! D34 D(10,5,6,11) -0.4277 calculate D2E/DX2 analytically ! ! D35 D(4,9,12,13) -57.154 calculate D2E/DX2 analytically ! ! D36 D(15,9,12,13) 66.2225 calculate D2E/DX2 analytically ! ! D37 D(16,9,12,13) 179.2095 calculate D2E/DX2 analytically ! ! D38 D(9,12,13,14) -103.0252 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 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 -2.291022 1.625387 0.000000 2 6 0 -1.149416 1.178063 0.575758 3 6 0 -0.150195 2.099689 1.111653 4 6 0 -0.420030 3.527040 0.993574 5 6 0 -1.650978 3.944369 0.335552 6 6 0 -2.550763 3.043355 -0.127543 7 1 0 -3.043727 0.936290 -0.383209 8 1 0 -0.944747 0.113156 0.676858 9 6 0 0.533664 4.453846 1.341460 10 1 0 -1.824347 5.016929 0.241249 11 1 0 -3.479177 3.351443 -0.602646 12 8 0 1.901915 3.923479 -0.044380 13 16 0 2.436608 2.572976 -0.146712 14 8 0 3.702484 2.073171 0.280729 15 1 0 1.332202 4.259670 2.048941 16 1 0 0.444463 5.499043 1.066950 17 6 0 1.052917 1.630053 1.572675 18 1 0 1.685302 2.185135 2.255219 19 1 0 1.295321 0.576222 1.569501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354570 0.000000 3 C 2.458429 1.461171 0.000000 4 C 2.846767 2.494848 1.457424 0.000000 5 C 2.428977 2.821651 2.501505 1.456842 0.000000 6 C 1.447192 2.436744 2.861615 2.455785 1.354952 7 H 1.090077 2.136934 3.458415 3.935899 3.391888 8 H 2.134815 1.089099 2.183271 3.468464 3.910683 9 C 4.216461 3.761624 2.462220 1.374600 2.458471 10 H 3.431988 3.912074 3.474288 2.181254 1.090566 11 H 2.180405 3.397058 3.948143 3.455016 2.138712 12 O 4.781623 4.151205 2.978889 2.574090 3.573211 13 S 4.823892 3.915011 2.915310 3.220384 4.338393 14 O 6.016763 4.942590 3.941354 4.429109 5.671326 15 H 4.925988 4.221966 2.782360 2.172755 3.454632 16 H 4.860707 4.631694 3.451264 2.154421 2.709765 17 C 3.695302 2.459351 1.371342 2.470524 3.767968 18 H 4.605484 3.445346 2.164277 2.797299 4.232114 19 H 4.052892 2.706747 2.149440 3.461423 4.641952 6 7 8 9 10 6 C 0.000000 7 H 2.179014 0.000000 8 H 3.436919 2.491387 0.000000 9 C 3.696099 5.305225 4.633464 0.000000 10 H 2.135107 4.304469 5.001044 2.662281 0.000000 11 H 1.087471 2.463886 4.306619 4.593227 2.494888 12 O 4.539590 5.787701 4.810637 2.018403 3.893873 13 S 5.009540 5.724399 4.261754 3.061621 4.927389 14 O 6.341218 6.873476 5.059183 4.102948 6.262039 15 H 4.614534 6.009073 4.925514 1.084388 3.715507 16 H 4.053220 5.923609 5.575828 1.084320 2.462055 17 C 4.227845 4.592307 2.663480 2.880432 4.639210 18 H 4.935417 5.557394 3.701551 2.703382 4.938904 19 H 4.874327 4.771799 2.455432 3.958294 5.587169 11 12 13 14 15 11 H 0.000000 12 O 5.440132 0.000000 13 S 5.984179 1.456100 0.000000 14 O 7.347829 2.602188 1.426518 0.000000 15 H 5.568228 2.195356 2.980863 3.677715 0.000000 16 H 4.774378 2.416945 3.742123 4.792645 1.813404 17 C 5.313669 2.931803 2.399999 2.980886 2.686953 18 H 6.016603 2.890833 2.546400 2.824919 2.114456 19 H 5.934299 3.765196 2.869660 3.113876 3.714702 16 17 18 19 16 H 0.000000 17 C 3.949058 0.000000 18 H 3.732781 1.083463 0.000000 19 H 5.021024 1.081355 1.791897 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 -2.740241 -1.102903 -0.468580 2 6 0 -1.598635 -1.550227 0.107178 3 6 0 -0.599414 -0.628601 0.643073 4 6 0 -0.869249 0.798750 0.524994 5 6 0 -2.100197 1.216079 -0.133028 6 6 0 -2.999982 0.315065 -0.596123 7 1 0 -3.492946 -1.792000 -0.851789 8 1 0 -1.393966 -2.615134 0.208278 9 6 0 0.084445 1.725556 0.872880 10 1 0 -2.273566 2.288639 -0.227331 11 1 0 -3.928396 0.623153 -1.071226 12 8 0 1.452696 1.195189 -0.512960 13 16 0 1.987389 -0.155314 -0.615292 14 8 0 3.253265 -0.655119 -0.187851 15 1 0 0.882983 1.531380 1.580361 16 1 0 -0.004756 2.770753 0.598370 17 6 0 0.603698 -1.098237 1.104095 18 1 0 1.236083 -0.543155 1.786639 19 1 0 0.846102 -2.152068 1.100921 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0094102 0.6904481 0.5924041 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.178304927086 -2.084184786230 -0.885487806925 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.020982194455 -2.929504534333 0.202537131893 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 -1.132728242642 -1.187883705864 1.215231917876 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.642642624445 1.509418754921 0.992094945831 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.968797266493 2.298056159485 -0.251386423583 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.669144412445 0.595386375175 -1.126509147092 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 -6.600711172822 -3.386389464166 -1.609647868582 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 -2.634213739024 -4.941887102580 0.393588443928 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 C9 Shell 9 SP 6 bf 27 - 30 0.159577765241 3.260828360589 1.649504211296 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 31 - 31 -4.296417294665 4.324900804693 -0.429593267093 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 32 - 32 -7.423592638600 1.177588234966 -2.024323702004 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 O12 Shell 12 SP 6 bf 33 - 36 2.745197484867 2.258580105992 -0.969353852703 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 S13 Shell 13 SPD 6 bf 37 - 45 3.755620943735 -0.293500656674 -1.162733307333 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 O14 Shell 14 SP 6 bf 46 - 49 6.147779947707 -1.237995110575 -0.354986879366 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 H15 Shell 15 S 6 bf 50 - 50 1.668595909729 2.893888972151 2.986449545516 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -0.008987791272 5.235964437332 1.130755490557 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 1.140823987562 -2.075367017810 2.086437239111 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 2.335858397265 -1.026413998593 3.376258472755 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.598901257603 -4.066818975953 2.080439248365 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 337.3707720433 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) = -0.354929453579E-02 A.U. after 22 cycles NFock= 21 Conv=0.74D-08 -V/T= 0.9999 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=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.68D-03 Max=7.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=8.86D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.34D-04 Max=5.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=8.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.86D-05 Max=2.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.70D-06 Max=9.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.43D-06 Max=2.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.87D-07 Max=5.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.58D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=3.33D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=4.93D-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 -- -1.17064 -1.10101 -1.08308 -1.01680 -0.99049 Alpha occ. eigenvalues -- -0.90412 -0.84746 -0.77467 -0.74984 -0.71696 Alpha occ. eigenvalues -- -0.63552 -0.61229 -0.59209 -0.56465 -0.54660 Alpha occ. eigenvalues -- -0.54128 -0.52963 -0.51850 -0.51235 -0.49640 Alpha occ. eigenvalues -- -0.48106 -0.45675 -0.44695 -0.43496 -0.42960 Alpha occ. eigenvalues -- -0.39959 -0.37821 -0.34490 -0.31096 Alpha virt. eigenvalues -- -0.03550 -0.01678 0.02080 0.03136 0.04141 Alpha virt. eigenvalues -- 0.08936 0.10030 0.14069 0.14209 0.15866 Alpha virt. eigenvalues -- 0.16759 0.18114 0.18684 0.19129 0.20472 Alpha virt. eigenvalues -- 0.20643 0.21019 0.21164 0.21416 0.22142 Alpha virt. eigenvalues -- 0.22309 0.22453 0.23675 0.27603 0.28559 Alpha virt. eigenvalues -- 0.29112 0.29708 0.32789 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17064 -1.10101 -1.08308 -1.01680 -0.99049 1 1 C 1S 0.00670 0.27124 -0.19595 0.37665 -0.14307 2 1PX 0.00462 0.07917 -0.04679 0.01820 -0.09319 3 1PY 0.00185 0.05821 -0.03882 0.06088 0.10468 4 1PZ 0.00200 0.03994 -0.02431 0.00965 -0.04637 5 2 C 1S 0.01757 0.29490 -0.18458 0.15694 -0.36725 6 1PX 0.00925 -0.00462 0.02407 -0.16014 -0.04921 7 1PY 0.00754 0.10689 -0.05872 0.01969 -0.01239 8 1PZ 0.00306 -0.00269 0.01018 -0.07956 -0.02404 9 3 C 1S 0.06080 0.37235 -0.14965 -0.26611 -0.32601 10 1PX 0.02727 -0.03590 0.05347 -0.15145 -0.04158 11 1PY 0.00743 0.04664 -0.00054 -0.07059 0.18977 12 1PZ -0.00136 -0.03213 0.02126 -0.06532 -0.00525 13 4 C 1S 0.04306 0.37532 -0.13559 -0.29879 0.26952 14 1PX 0.02013 -0.00867 0.05593 -0.17265 -0.04841 15 1PY -0.01089 -0.05462 0.03380 -0.02671 0.20841 16 1PZ 0.00166 -0.02315 0.01847 -0.07410 -0.03536 17 5 C 1S 0.01049 0.29703 -0.17830 0.12229 0.39293 18 1PX 0.00648 0.03371 0.00517 -0.14264 0.02243 19 1PY -0.00439 -0.09671 0.06354 -0.08690 0.00387 20 1PZ 0.00227 0.01607 0.00022 -0.07157 0.01169 21 6 C 1S 0.00562 0.26617 -0.19085 0.35438 0.19950 22 1PX 0.00407 0.09452 -0.05674 0.03597 0.05516 23 1PY -0.00081 -0.02085 0.01792 -0.06269 0.13018 24 1PZ 0.00173 0.04792 -0.02959 0.01856 0.02876 25 7 H 1S 0.00115 0.07790 -0.06037 0.14535 -0.05848 26 8 H 1S 0.00668 0.08982 -0.05677 0.04207 -0.16930 27 9 C 1S 0.03739 0.20462 -0.01548 -0.35921 0.29359 28 1PX 0.00843 -0.05286 0.04554 0.05192 -0.08787 29 1PY -0.02363 -0.07840 0.00736 0.08649 -0.01106 30 1PZ -0.00494 -0.03031 -0.00546 0.00496 -0.03637 31 10 H 1S 0.00294 0.09273 -0.05393 0.02554 0.18125 32 11 H 1S 0.00086 0.07536 -0.05794 0.13468 0.08050 33 12 O 1S 0.39772 0.24362 0.57581 0.14331 0.03189 34 1PX 0.10536 -0.01415 0.05164 0.06884 -0.02124 35 1PY -0.21078 -0.06660 -0.16933 -0.05099 0.01713 36 1PZ 0.00888 0.01493 -0.01437 -0.05256 0.01889 37 13 S 1S 0.62299 -0.02238 0.04866 0.03680 -0.00937 38 1PX 0.15792 -0.18196 -0.26795 0.00536 0.03708 39 1PY 0.11568 0.13167 0.30946 0.08791 0.01625 40 1PZ 0.12331 -0.01055 -0.04458 -0.04301 -0.01256 41 1D 0 -0.05545 0.00171 -0.01121 -0.01090 -0.00266 42 1D+1 0.02831 -0.01874 -0.02597 0.00240 0.00433 43 1D-1 -0.00809 0.00938 0.01646 0.00105 0.00203 44 1D+2 0.00659 -0.03152 -0.06805 -0.01759 0.00363 45 1D-2 -0.07672 0.00452 -0.00873 -0.01023 -0.00578 46 14 O 1S 0.48629 -0.28718 -0.46329 -0.03739 0.04901 47 1PX -0.23776 0.08423 0.12509 0.01038 -0.00352 48 1PY 0.12081 -0.02778 -0.02336 0.01158 0.00926 49 1PZ -0.06692 0.03631 0.04699 -0.00858 -0.00824 50 15 H 1S 0.02970 0.08120 0.00926 -0.15818 0.08921 51 16 H 1S 0.00856 0.06885 -0.00549 -0.12704 0.13996 52 17 C 1S 0.08314 0.17255 -0.04967 -0.29380 -0.31222 53 1PX 0.01446 -0.08828 0.03064 0.06994 0.10578 54 1PY 0.02648 0.04788 0.00223 -0.06638 0.00999 55 1PZ -0.02426 -0.03461 0.00922 0.01782 0.04134 56 18 H 1S 0.05110 0.06323 -0.01271 -0.13453 -0.09687 57 19 H 1S 0.03001 0.05240 -0.02414 -0.09808 -0.13960 6 7 8 9 10 O O O O O Eigenvalues -- -0.90412 -0.84746 -0.77467 -0.74984 -0.71696 1 1 C 1S 0.31417 0.25804 0.11315 0.13001 -0.20246 2 1PX 0.07930 -0.18211 -0.14370 0.00330 0.05574 3 1PY -0.16105 0.09670 0.16832 -0.11793 0.13207 4 1PZ 0.03975 -0.09425 -0.07101 -0.00111 0.02788 5 2 C 1S 0.26666 -0.21114 -0.29838 -0.02446 0.13289 6 1PX -0.18074 -0.11343 -0.02956 -0.15074 0.20460 7 1PY -0.02991 -0.04787 0.19782 -0.05448 0.03357 8 1PZ -0.08991 -0.06282 -0.01065 -0.08410 0.10192 9 3 C 1S -0.15840 -0.15985 0.18966 -0.16493 0.14028 10 1PX -0.14443 0.23925 -0.01407 0.05201 -0.11227 11 1PY 0.04309 -0.04164 0.32257 0.06825 -0.11394 12 1PZ -0.06002 0.10763 0.00467 0.00231 -0.07535 13 4 C 1S 0.09492 -0.20886 0.23426 0.11568 -0.16770 14 1PX 0.14891 0.18242 0.09633 -0.07680 0.12745 15 1PY 0.13283 0.10251 -0.27811 0.10336 -0.06843 16 1PZ 0.06490 0.08409 0.05870 -0.02900 0.07221 17 5 C 1S -0.29841 -0.16730 -0.28017 0.08498 -0.11162 18 1PX 0.13882 -0.16325 0.07036 0.13555 -0.20757 19 1PY 0.04504 -0.01988 -0.18667 0.06394 -0.06145 20 1PZ 0.06868 -0.08873 0.03951 0.07373 -0.10835 21 6 C 1S -0.24502 0.31665 0.09117 -0.15540 0.19956 22 1PX -0.04130 -0.12902 -0.06590 0.04947 -0.07565 23 1PY -0.20924 -0.12783 -0.22981 -0.05203 0.11476 24 1PZ -0.02254 -0.06835 -0.03301 0.02571 -0.03958 25 7 H 1S 0.15896 0.17296 0.06213 0.10233 -0.17406 26 8 H 1S 0.11162 -0.08119 -0.25474 -0.00082 0.06948 27 9 C 1S 0.38154 0.25569 -0.15305 -0.08169 0.21833 28 1PX -0.01210 0.10246 -0.04302 -0.13832 0.12418 29 1PY 0.00456 0.03913 -0.18504 -0.04564 0.09383 30 1PZ 0.00050 0.05570 0.00190 -0.00529 0.10700 31 10 H 1S -0.12368 -0.06503 -0.24700 0.05955 -0.06231 32 11 H 1S -0.11756 0.20212 0.04530 -0.11117 0.16111 33 12 O 1S 0.05042 -0.03838 -0.06440 -0.42970 -0.27101 34 1PX -0.03923 -0.04952 0.01624 0.09562 0.04934 35 1PY 0.04082 0.02299 -0.05427 -0.25823 -0.14052 36 1PZ 0.04092 0.07164 -0.02646 -0.05238 0.02076 37 13 S 1S -0.03987 0.00793 0.03473 0.43459 0.28677 38 1PX 0.04104 -0.04127 -0.00214 -0.07398 -0.00258 39 1PY 0.01385 -0.04821 0.01470 -0.03213 -0.00205 40 1PZ -0.01259 0.06416 -0.02100 -0.00700 -0.03889 41 1D 0 -0.00224 0.01095 -0.00312 0.00766 0.00035 42 1D+1 0.00436 -0.00641 0.00027 -0.00634 -0.00159 43 1D-1 0.00400 0.00192 0.00016 -0.00298 0.00653 44 1D+2 0.00640 0.00539 0.00067 -0.00917 0.00310 45 1D-2 -0.00527 0.00880 -0.00374 0.00751 0.00238 46 14 O 1S 0.06779 -0.03697 -0.01771 -0.42968 -0.26841 47 1PX 0.00684 -0.01444 -0.00563 -0.19919 -0.14270 48 1PY 0.00720 -0.01294 0.00987 0.05909 0.06710 49 1PZ -0.00766 0.02440 -0.01319 -0.05099 -0.07063 50 15 H 1S 0.16478 0.18687 -0.07715 -0.09181 0.18231 51 16 H 1S 0.17660 0.12559 -0.17677 -0.06071 0.13563 52 17 C 1S -0.32292 0.33417 -0.16581 0.09844 -0.24646 53 1PX 0.04119 0.08863 -0.06676 0.15535 -0.12777 54 1PY -0.00169 0.00742 0.15683 -0.00119 0.03264 55 1PZ 0.01267 0.05265 -0.02925 0.01590 -0.11318 56 18 H 1S -0.12644 0.21285 -0.07215 0.10386 -0.18372 57 19 H 1S -0.14224 0.16140 -0.17524 0.06938 -0.15393 11 12 13 14 15 O O O O O Eigenvalues -- -0.63552 -0.61229 -0.59209 -0.56465 -0.54660 1 1 C 1S -0.03071 -0.03075 -0.18241 -0.00325 -0.02870 2 1PX 0.27636 0.11822 0.11720 0.01387 -0.11223 3 1PY 0.17928 -0.27863 0.12875 -0.00048 -0.09782 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1.06390 25 7 H 1S 0.85941 26 8 H 1S 0.84006 27 9 C 1S 1.13759 28 1PX 0.95578 29 1PY 1.06851 30 1PZ 0.91330 31 10 H 1S 0.85798 32 11 H 1S 0.84605 33 12 O 1S 1.88458 34 1PX 1.61539 35 1PY 1.50687 36 1PZ 1.62208 37 13 S 1S 1.88342 38 1PX 0.80192 39 1PY 0.82687 40 1PZ 0.82276 41 1D 0 0.07426 42 1D+1 0.05203 43 1D-1 0.04592 44 1D+2 0.09555 45 1D-2 0.20612 46 14 O 1S 1.87453 47 1PX 1.49479 48 1PY 1.61945 49 1PZ 1.63598 50 15 H 1S 0.85485 51 16 H 1S 0.85300 52 17 C 1S 1.12768 53 1PX 1.08532 54 1PY 1.17129 55 1PZ 1.16024 56 18 H 1S 0.82389 57 19 H 1S 0.82477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.056105 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259549 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795203 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156204 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.066299 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.224406 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 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 0.859414 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.840063 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.075177 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857983 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.846049 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.628915 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.808852 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.624746 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.854846 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.544521 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823893 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 C 0.000000 10 H 0.000000 11 H 0.000000 12 O 0.000000 13 S 0.000000 14 O 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.824772 Mulliken charges: 1 1 C -0.056105 2 C -0.259549 3 C 0.204797 4 C -0.156204 5 C -0.066299 6 C -0.224406 7 H 0.140586 8 H 0.159937 9 C -0.075177 10 H 0.142017 11 H 0.153951 12 O -0.628915 13 S 1.191148 14 O -0.624746 15 H 0.145154 16 H 0.147000 17 C -0.544521 18 H 0.176107 19 H 0.175228 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084480 2 C -0.099613 3 C 0.204797 4 C -0.156204 5 C 0.075718 6 C -0.070455 9 C 0.216976 12 O -0.628915 13 S 1.191148 14 O -0.624746 17 C -0.193187 APT charges: 1 1 C -0.056105 2 C -0.259549 3 C 0.204797 4 C -0.156204 5 C -0.066299 6 C -0.224406 7 H 0.140586 8 H 0.159937 9 C -0.075177 10 H 0.142017 11 H 0.153951 12 O -0.628915 13 S 1.191148 14 O -0.624746 15 H 0.145154 16 H 0.147000 17 C -0.544521 18 H 0.176107 19 H 0.175228 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084480 2 C -0.099613 3 C 0.204797 4 C -0.156204 5 C 0.075718 6 C -0.070455 9 C 0.216976 12 O -0.628915 13 S 1.191148 14 O -0.624746 17 C -0.193187 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5058 Y= 0.6924 Z= -0.5179 Tot= 2.6508 N-N= 3.373707720433D+02 E-N=-6.032619967793D+02 KE=-3.431193623039D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170636 -0.901570 2 O -1.101013 -1.063532 3 O -1.083083 -0.911006 4 O -1.016804 -1.014291 5 O -0.990494 -1.003260 6 O -0.904119 -0.908565 7 O -0.847458 -0.860307 8 O -0.774665 -0.776654 9 O -0.749837 -0.651602 10 O -0.716964 -0.689003 11 O -0.635515 -0.620752 12 O -0.612289 -0.578434 13 O -0.592094 -0.608918 14 O -0.564648 -0.451313 15 O -0.546596 -0.407172 16 O -0.541277 -0.435196 17 O -0.529630 -0.525411 18 O -0.518502 -0.432070 19 O -0.512349 -0.529095 20 O -0.496399 -0.472681 21 O -0.481056 -0.444643 22 O -0.456751 -0.438144 23 O -0.446951 -0.338535 24 O -0.434957 -0.428555 25 O -0.429596 -0.288908 26 O -0.399589 -0.385012 27 O -0.378213 -0.365511 28 O -0.344904 -0.286407 29 O -0.310963 -0.339421 30 V -0.035499 -0.290531 31 V -0.016777 -0.168792 32 V 0.020799 -0.144590 33 V 0.031357 -0.252924 34 V 0.041406 -0.205845 35 V 0.089358 -0.183685 36 V 0.100297 -0.091651 37 V 0.140693 -0.213937 38 V 0.142087 -0.210328 39 V 0.158659 -0.224506 40 V 0.167592 -0.197447 41 V 0.181143 -0.220723 42 V 0.186838 -0.205779 43 V 0.191293 -0.215283 44 V 0.204723 -0.218217 45 V 0.206429 -0.237935 46 V 0.210187 -0.255719 47 V 0.211645 -0.243690 48 V 0.214157 -0.238554 49 V 0.221419 -0.221309 50 V 0.223092 -0.212139 51 V 0.224528 -0.223729 52 V 0.236748 -0.256346 53 V 0.276033 -0.062753 54 V 0.285586 -0.119605 55 V 0.291117 -0.096498 56 V 0.297084 -0.102185 57 V 0.327894 -0.035778 Total kinetic energy from orbitals=-3.431193623039D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 128.599 -15.536 106.831 18.004 -1.684 38.501 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 0.000014664 -0.000027748 0.000005368 2 6 -0.000017169 -0.000007405 -0.000010354 3 6 0.000015508 0.000005962 0.000002271 4 6 0.000003597 0.000000132 0.000010840 5 6 -0.000013688 -0.000015883 -0.000005180 6 6 -0.000003290 0.000030490 -0.000000037 7 1 -0.000003247 0.000008761 0.000000557 8 1 0.000008048 0.000004982 0.000003831 9 6 -0.000137509 0.000060891 0.000084211 10 1 0.000008676 0.000003305 0.000004656 11 1 0.000002475 -0.000008919 -0.000001057 12 8 0.000130805 -0.000020599 -0.000195045 13 16 -0.001906287 -0.001384838 0.002481376 14 8 -0.000044990 0.000021763 -0.000018985 15 1 0.000005070 -0.000007839 0.000090761 16 1 -0.000002613 -0.000011530 0.000005816 17 6 0.001948662 0.001378706 -0.002407792 18 1 -0.000008100 -0.000017735 -0.000054282 19 1 -0.000000614 -0.000012495 0.000003045 ------------------------------------------------------------------- Cartesian Forces: Max 0.002481376 RMS 0.000639467 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009341080 RMS 0.001847013 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07188 0.00671 0.00809 0.00886 0.01110 Eigenvalues --- 0.01662 0.01981 0.02270 0.02288 0.02431 Eigenvalues --- 0.02536 0.02791 0.03046 0.03275 0.04213 Eigenvalues --- 0.04918 0.06394 0.07010 0.07905 0.08408 Eigenvalues --- 0.10276 0.10695 0.10874 0.10949 0.11173 Eigenvalues --- 0.11211 0.14153 0.14830 0.15009 0.16471 Eigenvalues --- 0.19808 0.23796 0.25872 0.26248 0.26381 Eigenvalues --- 0.26686 0.27399 0.27506 0.27923 0.28055 Eigenvalues --- 0.29485 0.40445 0.41522 0.42626 0.45448 Eigenvalues --- 0.49587 0.62008 0.63896 0.67190 0.70821 Eigenvalues --- 0.86007 Eigenvectors required to have negative eigenvalues: R13 D19 D17 R16 D26 1 -0.72011 0.31427 0.26471 0.20083 -0.19496 A26 D29 R7 R9 R6 1 -0.16229 -0.14874 0.14745 0.13257 -0.13010 RFO step: Lambda0=4.670765813D-04 Lambda=-8.40646869D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02354053 RMS(Int)= 0.00025753 Iteration 2 RMS(Cart)= 0.00034815 RMS(Int)= 0.00010432 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00010432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55977 0.00024 0.00000 -0.00068 -0.00068 2.55908 R2 2.73480 0.00043 0.00000 0.00165 0.00165 2.73645 R3 2.05995 0.00000 0.00000 0.00016 0.00016 2.06011 R4 2.76121 -0.00015 0.00000 -0.00001 -0.00001 2.76120 R5 2.05810 0.00000 0.00000 0.00032 0.00032 2.05842 R6 2.75413 -0.00157 0.00000 0.00397 0.00397 2.75810 R7 2.59146 0.00041 0.00000 0.00089 0.00089 2.59235 R8 2.75303 -0.00024 0.00000 0.00389 0.00389 2.75692 R9 2.59762 -0.00164 0.00000 -0.00834 -0.00834 2.58928 R10 2.56049 0.00017 0.00000 -0.00162 -0.00162 2.55887 R11 2.06087 0.00000 0.00000 0.00014 0.00014 2.06102 R12 2.05502 0.00000 0.00000 0.00040 0.00040 2.05543 R13 3.81423 -0.00243 0.00000 0.11408 0.11408 3.92831 R14 2.04920 0.00006 0.00000 -0.00115 -0.00115 2.04805 R15 2.04907 -0.00001 0.00000 -0.00127 -0.00127 2.04780 R16 2.75163 0.00037 0.00000 -0.00469 -0.00469 2.74694 R17 2.69573 -0.00005 0.00000 0.00263 0.00263 2.69836 R18 2.04745 -0.00005 0.00000 0.00310 0.00310 2.05055 R19 2.04347 0.00001 0.00000 0.00228 0.00228 2.04574 A1 2.10864 0.00007 0.00000 0.00012 0.00012 2.10876 A2 2.12071 -0.00003 0.00000 0.00044 0.00044 2.12115 A3 2.05384 -0.00004 0.00000 -0.00056 -0.00056 2.05327 A4 2.12226 -0.00047 0.00000 0.00031 0.00031 2.12257 A5 2.11851 0.00026 0.00000 -0.00005 -0.00005 2.11846 A6 2.04224 0.00022 0.00000 -0.00026 -0.00026 2.04198 A7 2.05037 0.00026 0.00000 0.00059 0.00059 2.05097 A8 2.10278 0.00168 0.00000 0.00006 0.00006 2.10284 A9 2.12359 -0.00206 0.00000 -0.00096 -0.00096 2.12263 A10 2.06415 0.00078 0.00000 -0.00208 -0.00208 2.06207 A11 2.10757 -0.00441 0.00000 0.00290 0.00289 2.11047 A12 2.10295 0.00352 0.00000 -0.00022 -0.00023 2.10272 A13 2.12349 -0.00066 0.00000 0.00045 0.00045 2.12395 A14 2.04329 0.00032 0.00000 -0.00141 -0.00141 2.04188 A15 2.11633 0.00034 0.00000 0.00097 0.00097 2.11730 A16 2.09699 0.00000 0.00000 0.00064 0.00064 2.09762 A17 2.05931 -0.00001 0.00000 -0.00095 -0.00095 2.05836 A18 2.12689 0.00001 0.00000 0.00032 0.00032 2.12720 A19 1.69047 -0.00723 0.00000 -0.01924 -0.01913 1.67133 A20 2.15951 -0.00043 0.00000 0.00555 0.00494 2.16445 A21 2.12794 0.00096 0.00000 0.00360 0.00343 2.13137 A22 1.47235 0.00016 0.00000 -0.03938 -0.03929 1.43306 A23 1.70644 0.00565 0.00000 0.02065 0.02067 1.72711 A24 1.98052 -0.00016 0.00000 -0.00190 -0.00200 1.97852 A25 2.14229 -0.00934 0.00000 -0.01381 -0.01381 2.12848 A26 2.25204 -0.00001 0.00000 -0.00496 -0.00496 2.24708 A27 2.15125 0.00002 0.00000 -0.00448 -0.00460 2.14665 A28 2.12872 -0.00001 0.00000 -0.00210 -0.00222 2.12650 A29 1.95012 0.00000 0.00000 -0.00197 -0.00209 1.94802 D1 0.02044 0.00037 0.00000 -0.00027 -0.00027 0.02017 D2 3.14115 0.00071 0.00000 0.00020 0.00020 3.14135 D3 -3.12212 -0.00007 0.00000 -0.00021 -0.00021 -3.12233 D4 -0.00141 0.00027 0.00000 0.00026 0.00026 -0.00115 D5 -0.00458 -0.00029 0.00000 -0.00042 -0.00042 -0.00500 D6 3.13535 -0.00036 0.00000 -0.00069 -0.00069 3.13466 D7 3.13795 0.00014 0.00000 -0.00048 -0.00048 3.13747 D8 -0.00532 0.00006 0.00000 -0.00074 -0.00074 -0.00606 D9 -0.00973 0.00021 0.00000 0.00004 0.00004 -0.00968 D10 -3.03167 0.00146 0.00000 0.00295 0.00295 -3.02872 D11 -3.13131 -0.00011 0.00000 -0.00041 -0.00041 -3.13172 D12 0.12994 0.00113 0.00000 0.00250 0.00250 0.13244 D13 -0.01556 -0.00086 0.00000 0.00086 0.00085 -0.01471 D14 -3.01794 -0.00023 0.00000 -0.00398 -0.00398 -3.02193 D15 3.00486 -0.00185 0.00000 -0.00202 -0.00202 3.00285 D16 0.00248 -0.00122 0.00000 -0.00685 -0.00685 -0.00437 D17 -2.78436 -0.00059 0.00000 0.01231 0.01230 -2.77207 D18 -0.01577 -0.00057 0.00000 -0.01710 -0.01708 -0.03285 D19 0.48199 0.00054 0.00000 0.01524 0.01522 0.49720 D20 -3.03260 0.00056 0.00000 -0.01418 -0.01416 -3.04677 D21 0.03167 0.00096 0.00000 -0.00158 -0.00158 0.03009 D22 -3.12214 0.00063 0.00000 -0.00071 -0.00071 -3.12285 D23 3.03443 -0.00032 0.00000 0.00350 0.00349 3.03792 D24 -0.11937 -0.00065 0.00000 0.00437 0.00437 -0.11501 D25 1.09835 -0.00505 0.00000 -0.02083 -0.02086 1.07749 D26 -0.43369 -0.00040 0.00000 0.03890 0.03895 -0.39474 D27 2.90675 -0.00280 0.00000 -0.00776 -0.00778 2.89897 D28 -1.90094 -0.00417 0.00000 -0.02564 -0.02567 -1.92661 D29 2.85021 0.00047 0.00000 0.03410 0.03414 2.88435 D30 -0.09253 -0.00192 0.00000 -0.01257 -0.01259 -0.10513 D31 -0.02192 -0.00038 0.00000 0.00134 0.00134 -0.02058 D32 3.12141 -0.00031 0.00000 0.00161 0.00161 3.12302 D33 3.13239 -0.00004 0.00000 0.00045 0.00045 3.13284 D34 -0.00746 0.00003 0.00000 0.00072 0.00072 -0.00674 D35 -0.99753 0.00039 0.00000 0.00787 0.00744 -0.99008 D36 1.15580 0.00025 0.00000 0.01111 0.01162 1.16742 D37 3.12780 -0.00017 0.00000 0.00398 0.00390 3.13170 D38 -1.79813 -0.00001 0.00000 -0.02117 -0.02117 -1.81930 Item Value Threshold Converged? Maximum Force 0.009341 0.000450 NO RMS Force 0.001847 0.000300 NO Maximum Displacement 0.096941 0.001800 NO RMS Displacement 0.023703 0.001200 NO Predicted change in Energy=-1.915813D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.284029 1.626041 -0.004599 2 6 0 -1.138106 1.184200 0.565943 3 6 0 -0.144885 2.109892 1.105956 4 6 0 -0.425498 3.538116 0.998051 5 6 0 -1.663681 3.948811 0.344888 6 6 0 -2.555679 3.043513 -0.122392 7 1 0 -3.032264 0.933799 -0.391126 8 1 0 -0.924650 0.120150 0.659417 9 6 0 0.515071 4.469216 1.352728 10 1 0 -1.845818 5.020663 0.258512 11 1 0 -3.487586 3.346230 -0.594589 12 8 0 1.925059 3.890376 -0.060837 13 16 0 2.430514 2.529253 -0.130593 14 8 0 3.693870 2.021872 0.300013 15 1 0 1.335820 4.273213 2.032827 16 1 0 0.422602 5.514085 1.080716 17 6 0 1.064468 1.646766 1.558564 18 1 0 1.687052 2.201116 2.253210 19 1 0 1.308221 0.592005 1.558939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354209 0.000000 3 C 2.458329 1.461166 0.000000 4 C 2.848767 2.497087 1.459524 0.000000 5 C 2.429451 2.822794 2.503516 1.458900 0.000000 6 C 1.448066 2.437286 2.862239 2.457172 1.354095 7 H 1.090164 2.136942 3.458527 3.937958 3.391907 8 H 2.134605 1.089267 2.183232 3.470780 3.911999 9 C 4.214373 3.760765 2.462285 1.370187 2.456323 10 H 3.432887 3.913287 3.476194 2.182241 1.090643 11 H 2.180753 3.397243 3.948928 3.456834 2.138305 12 O 4.779833 4.135120 2.969209 2.602009 3.612075 13 S 4.801936 3.876774 2.887490 3.232406 4.359319 14 O 5.998730 4.911253 3.923434 4.444710 5.693722 15 H 4.925641 4.220670 2.780564 2.171030 3.457077 16 H 4.860108 4.631274 3.451262 2.151874 2.710001 17 C 3.695449 2.459795 1.371814 2.472120 3.770308 18 H 4.604117 3.444198 2.163447 2.797473 4.233620 19 H 4.051931 2.705781 2.149579 3.464093 4.644811 6 7 8 9 10 6 C 0.000000 7 H 2.179506 0.000000 8 H 3.437663 2.491526 0.000000 9 C 3.692981 5.303186 4.633341 0.000000 10 H 2.134974 4.304898 5.002429 2.659925 0.000000 11 H 1.087685 2.463440 4.306827 4.590686 2.495377 12 O 4.560480 5.781479 4.780607 2.078771 3.949563 13 S 5.012649 5.696955 4.205356 3.103646 4.964428 14 O 6.346577 6.848537 5.007639 4.147586 6.299415 15 H 4.615289 6.008943 4.923811 1.083781 3.718830 16 H 4.052327 5.922959 5.575582 1.083648 2.462766 17 C 4.228709 4.592693 2.663758 2.882782 4.641453 18 H 4.934965 5.556127 3.700213 2.707154 4.940631 19 H 4.875088 4.770680 2.453059 3.962874 5.590356 11 12 13 14 15 11 H 0.000000 12 O 5.466051 0.000000 13 S 5.992216 1.453618 0.000000 14 O 7.357143 2.598117 1.427910 0.000000 15 H 5.570265 2.208438 2.986660 3.692098 0.000000 16 H 4.774496 2.489368 3.795813 4.848324 1.811144 17 C 5.314644 2.897734 2.344806 2.939117 2.682683 18 H 6.016487 2.874902 2.518516 2.806141 2.113177 19 H 5.934913 3.726045 2.804815 3.052988 3.711688 16 17 18 19 16 H 0.000000 17 C 3.949239 0.000000 18 H 3.734881 1.085103 0.000000 19 H 5.023931 1.082559 1.792976 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 -2.717066 -1.141408 -0.449946 2 6 0 -1.563381 -1.555545 0.125714 3 6 0 -0.583229 -0.605387 0.646778 4 6 0 -0.885739 0.816259 0.514033 5 6 0 -2.131370 1.196381 -0.143463 6 6 0 -3.010470 0.269447 -0.592406 7 1 0 -3.455492 -1.851721 -0.822292 8 1 0 -1.333585 -2.614394 0.237682 9 6 0 0.041303 1.767709 0.849817 10 1 0 -2.329955 2.263632 -0.248545 11 1 0 -3.947846 0.549503 -1.067752 12 8 0 1.456997 1.185102 -0.556479 13 16 0 1.982935 -0.169232 -0.603091 14 8 0 3.254745 -0.649616 -0.166449 15 1 0 0.866341 1.596374 1.531386 16 1 0 -0.067598 2.806020 0.559400 17 6 0 0.633958 -1.041953 1.104754 18 1 0 1.249481 -0.465884 1.787927 19 1 0 0.893713 -2.092721 1.123401 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0121667 0.6912837 0.5922351 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 337.3579749939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_TSbarny_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.011324 -0.000171 -0.004656 Ang= 1.40 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) = -0.372547240130E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9999 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 -0.000052798 0.000075203 -0.000026536 2 6 0.000083878 0.000025720 0.000067059 3 6 -0.000324830 0.000120330 -0.000034890 4 6 -0.000358022 -0.000338615 -0.000159075 5 6 0.000098390 0.000005666 0.000087724 6 6 -0.000036276 -0.000095495 -0.000018500 7 1 0.000000937 -0.000000647 -0.000000593 8 1 -0.000001948 0.000001112 -0.000000912 9 6 0.000406020 0.000076709 -0.000178705 10 1 -0.000000583 -0.000001370 -0.000001273 11 1 0.000003778 -0.000000083 -0.000001481 12 8 -0.000088657 0.000369596 0.000063259 13 16 0.000151116 -0.000213062 -0.000226283 14 8 0.000072976 -0.000014608 0.000023893 15 1 0.000037424 0.000009654 0.000068363 16 1 -0.000081092 0.000109422 0.000114737 17 6 0.000190829 -0.000044771 -0.000004502 18 1 -0.000045460 -0.000001229 0.000130489 19 1 -0.000055682 -0.000083533 0.000097227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406020 RMS 0.000134461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000650025 RMS 0.000163209 Search for a saddle point. Step number 2 out of a maximum of 96 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 --- -0.07376 0.00670 0.00808 0.00886 0.01110 Eigenvalues --- 0.01673 0.01962 0.02275 0.02282 0.02430 Eigenvalues --- 0.02607 0.02784 0.03048 0.03267 0.04214 Eigenvalues --- 0.04918 0.06394 0.07007 0.07910 0.08413 Eigenvalues --- 0.10278 0.10701 0.10916 0.10953 0.11177 Eigenvalues --- 0.11211 0.14153 0.14830 0.15009 0.16471 Eigenvalues --- 0.19818 0.23828 0.25879 0.26248 0.26381 Eigenvalues --- 0.26687 0.27401 0.27506 0.27924 0.28055 Eigenvalues --- 0.29490 0.40445 0.41524 0.42642 0.45447 Eigenvalues --- 0.49611 0.62062 0.63896 0.67198 0.70828 Eigenvalues --- 0.86316 Eigenvectors required to have negative eigenvalues: R13 D19 D17 R16 D26 1 -0.72510 0.30780 0.25769 0.19901 -0.19852 A26 D29 R7 R9 D25 1 -0.15976 -0.14999 0.14639 0.13078 -0.13040 RFO step: Lambda0=2.857512074D-07 Lambda=-5.53639076D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186833 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55908 0.00003 0.00000 0.00011 0.00011 2.55919 R2 2.73645 -0.00010 0.00000 -0.00014 -0.00014 2.73630 R3 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R4 2.76120 -0.00006 0.00000 -0.00014 -0.00014 2.76107 R5 2.05842 0.00000 0.00000 -0.00003 -0.00003 2.05839 R6 2.75810 -0.00002 0.00000 -0.00033 -0.00033 2.75777 R7 2.59235 0.00020 0.00000 0.00010 0.00010 2.59245 R8 2.75692 -0.00006 0.00000 -0.00041 -0.00041 2.75651 R9 2.58928 0.00054 0.00000 0.00076 0.00076 2.59004 R10 2.55887 0.00004 0.00000 0.00017 0.00017 2.55904 R11 2.06102 0.00000 0.00000 -0.00001 -0.00001 2.06101 R12 2.05543 0.00000 0.00000 -0.00003 -0.00003 2.05539 R13 3.92831 0.00015 0.00000 -0.00358 -0.00358 3.92473 R14 2.04805 0.00007 0.00000 0.00030 0.00030 2.04835 R15 2.04780 0.00008 0.00000 0.00025 0.00025 2.04805 R16 2.74694 0.00030 0.00000 0.00071 0.00071 2.74765 R17 2.69836 0.00008 0.00000 -0.00008 -0.00008 2.69828 R18 2.05055 0.00006 0.00000 -0.00006 -0.00006 2.05049 R19 2.04574 0.00007 0.00000 0.00007 0.00007 2.04581 A1 2.10876 -0.00002 0.00000 0.00003 0.00003 2.10879 A2 2.12115 0.00001 0.00000 -0.00006 -0.00006 2.12108 A3 2.05327 0.00001 0.00000 0.00004 0.00004 2.05331 A4 2.12257 0.00003 0.00000 -0.00010 -0.00010 2.12247 A5 2.11846 -0.00002 0.00000 0.00000 0.00000 2.11846 A6 2.04198 -0.00001 0.00000 0.00011 0.00011 2.04209 A7 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10284 -0.00010 0.00000 0.00023 0.00023 2.10308 A9 2.12263 0.00011 0.00000 -0.00016 -0.00016 2.12247 A10 2.06207 -0.00004 0.00000 0.00023 0.00023 2.06230 A11 2.11047 0.00028 0.00000 -0.00037 -0.00037 2.11009 A12 2.10272 -0.00023 0.00000 0.00030 0.00030 2.10302 A13 2.12395 0.00005 0.00000 -0.00011 -0.00011 2.12384 A14 2.04188 -0.00002 0.00000 0.00016 0.00016 2.04204 A15 2.11730 -0.00002 0.00000 -0.00005 -0.00005 2.11725 A16 2.09762 -0.00002 0.00000 -0.00004 -0.00004 2.09758 A17 2.05836 0.00001 0.00000 0.00008 0.00008 2.05844 A18 2.12720 0.00001 0.00000 -0.00004 -0.00004 2.12716 A19 1.67133 0.00065 0.00000 0.00192 0.00192 1.67325 A20 2.16445 0.00004 0.00000 -0.00014 -0.00014 2.16431 A21 2.13137 -0.00007 0.00000 -0.00005 -0.00005 2.13132 A22 1.43306 -0.00002 0.00000 0.00033 0.00033 1.43338 A23 1.72711 -0.00040 0.00000 0.00150 0.00150 1.72861 A24 1.97852 0.00000 0.00000 -0.00037 -0.00037 1.97815 A25 2.12848 0.00064 0.00000 -0.00034 -0.00034 2.12814 A26 2.24708 -0.00004 0.00000 -0.00021 -0.00021 2.24687 A27 2.14665 -0.00005 0.00000 -0.00005 -0.00005 2.14660 A28 2.12650 -0.00004 0.00000 -0.00018 -0.00018 2.12632 A29 1.94802 0.00002 0.00000 -0.00005 -0.00005 1.94797 D1 0.02017 -0.00004 0.00000 -0.00004 -0.00004 0.02013 D2 3.14135 -0.00007 0.00000 0.00000 0.00000 3.14135 D3 -3.12233 0.00000 0.00000 -0.00001 -0.00001 -3.12234 D4 -0.00115 -0.00003 0.00000 0.00003 0.00003 -0.00112 D5 -0.00500 0.00003 0.00000 0.00013 0.00013 -0.00487 D6 3.13466 0.00003 0.00000 0.00011 0.00011 3.13477 D7 3.13747 -0.00001 0.00000 0.00009 0.00009 3.13756 D8 -0.00606 -0.00001 0.00000 0.00008 0.00008 -0.00598 D9 -0.00968 -0.00002 0.00000 -0.00030 -0.00030 -0.00999 D10 -3.02872 -0.00013 0.00000 -0.00104 -0.00104 -3.02976 D11 -3.13172 0.00001 0.00000 -0.00034 -0.00034 -3.13206 D12 0.13244 -0.00011 0.00000 -0.00108 -0.00108 0.13136 D13 -0.01471 0.00008 0.00000 0.00055 0.00055 -0.01416 D14 -3.02193 0.00000 0.00000 -0.00075 -0.00075 -3.02267 D15 3.00285 0.00018 0.00000 0.00133 0.00133 3.00417 D16 -0.00437 0.00010 0.00000 0.00003 0.00003 -0.00434 D17 -2.77207 0.00016 0.00000 0.00001 0.00001 -2.77206 D18 -0.03285 -0.00005 0.00000 -0.00087 -0.00087 -0.03372 D19 0.49720 0.00005 0.00000 -0.00078 -0.00078 0.49643 D20 -3.04677 -0.00016 0.00000 -0.00165 -0.00165 -3.04842 D21 0.03009 -0.00009 0.00000 -0.00049 -0.00049 0.02959 D22 -3.12285 -0.00006 0.00000 -0.00031 -0.00031 -3.12315 D23 3.03792 0.00003 0.00000 0.00074 0.00075 3.03867 D24 -0.11501 0.00006 0.00000 0.00093 0.00093 -0.11408 D25 1.07749 0.00042 0.00000 0.00195 0.00195 1.07944 D26 -0.39474 0.00001 0.00000 0.00028 0.00028 -0.39446 D27 2.89897 0.00035 0.00000 0.00504 0.00504 2.90401 D28 -1.92661 0.00032 0.00000 0.00063 0.00063 -1.92597 D29 2.88435 -0.00009 0.00000 -0.00104 -0.00104 2.88331 D30 -0.10513 0.00025 0.00000 0.00372 0.00372 -0.10140 D31 -0.02058 0.00004 0.00000 0.00015 0.00015 -0.02043 D32 3.12302 0.00003 0.00000 0.00017 0.00017 3.12319 D33 3.13284 0.00000 0.00000 -0.00004 -0.00004 3.13280 D34 -0.00674 0.00000 0.00000 -0.00003 -0.00003 -0.00677 D35 -0.99008 0.00001 0.00000 0.00124 0.00124 -0.98885 D36 1.16742 -0.00001 0.00000 0.00092 0.00092 1.16834 D37 3.13170 0.00001 0.00000 0.00045 0.00045 3.13215 D38 -1.81930 -0.00001 0.00000 -0.00080 -0.00080 -1.82010 Item Value Threshold Converged? Maximum Force 0.000650 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.006088 0.001800 NO RMS Displacement 0.001868 0.001200 NO Predicted change in Energy=-2.625294D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.284701 1.625867 -0.004316 2 6 0 -1.138869 1.183719 0.566309 3 6 0 -0.145262 2.109252 1.105687 4 6 0 -0.425104 3.537370 0.996745 5 6 0 -1.663105 3.948467 0.343979 6 6 0 -2.555718 3.043331 -0.122706 7 1 0 -3.033279 0.933754 -0.390401 8 1 0 -0.925910 0.119624 0.660223 9 6 0 0.516211 4.468142 1.351857 10 1 0 -1.844770 5.020352 0.257100 11 1 0 -3.487560 3.346327 -0.594813 12 8 0 1.926460 3.893495 -0.060374 13 16 0 2.431985 2.532125 -0.132619 14 8 0 3.695187 2.024109 0.297555 15 1 0 1.336477 4.271538 2.032616 16 1 0 0.422448 5.513897 1.083184 17 6 0 1.063619 1.646020 1.559597 18 1 0 1.686074 2.200949 2.253846 19 1 0 1.306300 0.590978 1.562161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354266 0.000000 3 C 2.458244 1.461093 0.000000 4 C 2.848521 2.496880 1.459350 0.000000 5 C 2.429436 2.822779 2.503349 1.458681 0.000000 6 C 1.447989 2.437285 2.862124 2.456982 1.354187 7 H 1.090161 2.136952 3.458427 3.937711 3.391929 8 H 2.134641 1.089252 2.183225 3.470597 3.911969 9 C 4.214598 3.760825 2.462216 1.370589 2.456684 10 H 3.432843 3.913267 3.476052 2.182147 1.090637 11 H 2.180720 3.397267 3.948798 3.456615 2.138349 12 O 4.783217 4.139066 2.972416 2.602725 3.612687 13 S 4.804674 3.880425 2.890402 3.232481 4.359235 14 O 6.000732 4.913918 3.925478 4.444729 5.693558 15 H 4.925606 4.220429 2.780329 2.171451 3.457364 16 H 4.860874 4.631988 3.451726 2.152319 2.710448 17 C 3.695602 2.459939 1.371865 2.471903 3.770148 18 H 4.604027 3.444247 2.163439 2.797033 4.233014 19 H 4.052176 2.705904 2.149548 3.463911 4.644789 6 7 8 9 10 6 C 0.000000 7 H 2.179459 0.000000 8 H 3.437633 2.491510 0.000000 9 C 3.693395 5.303418 4.633323 0.000000 10 H 2.135020 4.304893 5.002395 2.660387 0.000000 11 H 1.087667 2.463466 4.306829 4.591097 2.495370 12 O 4.562520 5.785154 4.785121 2.076877 3.948769 13 S 5.013842 5.700031 4.210014 3.101938 4.963244 14 O 6.347382 6.850870 5.011301 4.146172 6.298431 15 H 4.615527 6.008875 4.923439 1.083939 3.719343 16 H 4.053066 5.923784 5.576303 1.083781 2.462982 17 C 4.228738 4.592863 2.664017 2.882219 4.641266 18 H 4.934613 5.556088 3.700542 2.705980 4.939928 19 H 4.875243 4.770947 2.453249 3.962433 5.590330 11 12 13 14 15 11 H 0.000000 12 O 5.467781 0.000000 13 S 5.993125 1.453996 0.000000 14 O 7.357746 2.598290 1.427869 0.000000 15 H 5.570523 2.207171 2.985622 3.691190 0.000000 16 H 4.775164 2.489072 3.795706 4.848366 1.811168 17 C 5.314674 2.901715 2.349724 2.942932 2.681706 18 H 6.016081 2.877171 2.522157 2.809783 2.111516 19 H 5.935114 3.731467 2.812027 3.059392 3.710628 16 17 18 19 16 H 0.000000 17 C 3.949500 0.000000 18 H 3.734009 1.085070 0.000000 19 H 5.024515 1.082596 1.792948 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 -2.719165 -1.138909 -0.451396 2 6 0 -1.566228 -1.555205 0.124339 3 6 0 -0.584907 -0.606822 0.646232 4 6 0 -0.885112 0.815175 0.513940 5 6 0 -2.129909 1.197749 -0.143227 6 6 0 -3.010413 0.272404 -0.592974 7 1 0 -3.458527 -1.847898 -0.824398 8 1 0 -1.338075 -2.614463 0.235641 9 6 0 0.043536 1.764968 0.851607 10 1 0 -2.326871 2.265356 -0.247686 11 1 0 -3.947246 0.554255 -1.068289 12 8 0 1.459386 1.186697 -0.553524 13 16 0 1.984000 -0.168420 -0.603946 14 8 0 3.254991 -0.651265 -0.167765 15 1 0 0.867653 1.591406 1.533978 16 1 0 -0.065469 2.804644 0.565648 17 6 0 0.631175 -1.045264 1.105501 18 1 0 1.246888 -0.470040 1.789162 19 1 0 0.888764 -2.096583 1.125257 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113234 0.6908235 0.5919346 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 337.3140389720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_TSbarny_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000719 0.000097 0.000357 Ang= -0.09 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) = -0.372773044523E-02 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9999 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 0.000002485 -0.000003173 0.000001701 2 6 -0.000004058 -0.000002431 -0.000005031 3 6 0.000030076 -0.000003790 -0.000006041 4 6 0.000004880 0.000022269 0.000016624 5 6 -0.000002962 -0.000002637 -0.000003465 6 6 0.000001842 0.000003875 0.000000406 7 1 0.000000071 -0.000000040 0.000000017 8 1 0.000000262 -0.000000037 -0.000000050 9 6 0.000012947 -0.000001916 -0.000008941 10 1 -0.000000266 -0.000000063 0.000000104 11 1 -0.000000193 0.000000135 0.000000344 12 8 -0.000003058 -0.000027019 0.000012110 13 16 -0.000024859 -0.000007509 0.000036956 14 8 -0.000009956 0.000000471 -0.000000631 15 1 -0.000008506 -0.000000291 0.000001554 16 1 -0.000010218 -0.000003376 -0.000005716 17 6 -0.000007041 0.000014810 -0.000005229 18 1 0.000006822 -0.000003355 -0.000018025 19 1 0.000011734 0.000014076 -0.000016687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036956 RMS 0.000010808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000144435 RMS 0.000034172 Search for a saddle point. Step number 3 out of a maximum of 96 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 --- -0.07790 0.00665 0.00759 0.00887 0.01109 Eigenvalues --- 0.01645 0.01796 0.02176 0.02278 0.02374 Eigenvalues --- 0.02568 0.02777 0.03045 0.03264 0.04212 Eigenvalues --- 0.04903 0.06421 0.07011 0.07922 0.08437 Eigenvalues --- 0.10289 0.10712 0.10944 0.11115 0.11209 Eigenvalues --- 0.11294 0.14154 0.14830 0.15009 0.16471 Eigenvalues --- 0.19877 0.23978 0.25918 0.26249 0.26385 Eigenvalues --- 0.26698 0.27411 0.27506 0.27929 0.28055 Eigenvalues --- 0.29576 0.40448 0.41531 0.42739 0.45446 Eigenvalues --- 0.49697 0.62314 0.63896 0.67219 0.70856 Eigenvalues --- 0.87710 Eigenvectors required to have negative eigenvalues: R13 D19 D17 R16 D26 1 -0.74423 0.28586 0.24305 0.20095 -0.18574 A26 D29 R7 R9 R6 1 -0.15772 -0.15257 0.14463 0.13104 -0.12964 RFO step: Lambda0=1.041346463D-07 Lambda=-2.03103358D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040051 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55919 0.00000 0.00000 -0.00002 -0.00002 2.55917 R2 2.73630 0.00001 0.00000 0.00003 0.00003 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76107 0.00000 0.00000 0.00003 0.00003 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75777 -0.00002 0.00000 0.00008 0.00008 2.75785 R7 2.59245 -0.00001 0.00000 -0.00005 -0.00005 2.59240 R8 2.75651 0.00000 0.00000 0.00006 0.00006 2.75657 R9 2.59004 -0.00005 0.00000 -0.00011 -0.00011 2.58992 R10 2.55904 0.00000 0.00000 -0.00003 -0.00003 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05539 0.00000 0.00000 0.00000 0.00000 2.05540 R13 3.92473 -0.00005 0.00000 0.00124 0.00124 3.92597 R14 2.04835 -0.00001 0.00000 -0.00004 -0.00004 2.04831 R15 2.04805 0.00000 0.00000 -0.00001 -0.00001 2.04804 R16 2.74765 -0.00001 0.00000 -0.00013 -0.00013 2.74752 R17 2.69828 -0.00001 0.00000 -0.00001 -0.00001 2.69828 R18 2.05049 -0.00001 0.00000 0.00000 0.00000 2.05049 R19 2.04581 -0.00001 0.00000 -0.00001 -0.00001 2.04580 A1 2.10879 0.00000 0.00000 -0.00001 -0.00001 2.10878 A2 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 A3 2.05331 0.00000 0.00000 -0.00001 -0.00001 2.05331 A4 2.12247 -0.00001 0.00000 0.00002 0.00002 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04209 0.00000 0.00000 -0.00002 -0.00002 2.04207 A7 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10308 0.00003 0.00000 -0.00005 -0.00005 2.10303 A9 2.12247 -0.00003 0.00000 0.00005 0.00005 2.12252 A10 2.06230 0.00001 0.00000 -0.00005 -0.00005 2.06225 A11 2.11009 -0.00008 0.00000 0.00006 0.00006 2.11015 A12 2.10302 0.00007 0.00000 -0.00002 -0.00002 2.10299 A13 2.12384 -0.00001 0.00000 0.00003 0.00003 2.12387 A14 2.04204 0.00001 0.00000 -0.00003 -0.00003 2.04202 A15 2.11725 0.00001 0.00000 0.00000 0.00000 2.11725 A16 2.09758 0.00000 0.00000 0.00001 0.00001 2.09759 A17 2.05844 0.00000 0.00000 -0.00001 -0.00001 2.05843 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A19 1.67325 -0.00014 0.00000 -0.00023 -0.00023 1.67302 A20 2.16431 -0.00001 0.00000 0.00007 0.00007 2.16438 A21 2.13132 0.00001 0.00000 -0.00009 -0.00009 2.13123 A22 1.43338 0.00001 0.00000 -0.00046 -0.00046 1.43293 A23 1.72861 0.00011 0.00000 0.00042 0.00042 1.72903 A24 1.97815 0.00001 0.00000 0.00006 0.00006 1.97821 A25 2.12814 -0.00014 0.00000 0.00010 0.00010 2.12823 A26 2.24687 0.00001 0.00000 0.00010 0.00010 2.24697 A27 2.14660 0.00001 0.00000 0.00005 0.00005 2.14665 A28 2.12632 0.00001 0.00000 0.00007 0.00007 2.12639 A29 1.94797 -0.00001 0.00000 0.00000 0.00000 1.94797 D1 0.02013 0.00001 0.00000 0.00001 0.00001 0.02014 D2 3.14135 0.00001 0.00000 0.00001 0.00001 3.14136 D3 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12233 D4 -0.00112 0.00001 0.00000 0.00000 0.00000 -0.00112 D5 -0.00487 -0.00001 0.00000 0.00003 0.00003 -0.00485 D6 3.13477 -0.00001 0.00000 0.00002 0.00002 3.13480 D7 3.13756 0.00000 0.00000 0.00003 0.00003 3.13759 D8 -0.00598 0.00000 0.00000 0.00003 0.00003 -0.00595 D9 -0.00999 0.00000 0.00000 -0.00006 -0.00006 -0.01005 D10 -3.02976 0.00003 0.00000 -0.00007 -0.00007 -3.02983 D11 -3.13206 0.00000 0.00000 -0.00006 -0.00006 -3.13212 D12 0.13136 0.00002 0.00000 -0.00007 -0.00007 0.13129 D13 -0.01416 -0.00002 0.00000 0.00007 0.00007 -0.01408 D14 -3.02267 0.00000 0.00000 0.00015 0.00015 -3.02252 D15 3.00417 -0.00004 0.00000 0.00008 0.00008 3.00425 D16 -0.00434 -0.00002 0.00000 0.00015 0.00015 -0.00419 D17 -2.77206 -0.00003 0.00000 -0.00021 -0.00021 -2.77227 D18 -0.03372 0.00001 0.00000 0.00013 0.00013 -0.03359 D19 0.49643 0.00000 0.00000 -0.00021 -0.00021 0.49621 D20 -3.04842 0.00003 0.00000 0.00012 0.00012 -3.04830 D21 0.02959 0.00002 0.00000 -0.00004 -0.00004 0.02955 D22 -3.12315 0.00001 0.00000 -0.00004 -0.00004 -3.12320 D23 3.03867 -0.00001 0.00000 -0.00011 -0.00011 3.03856 D24 -0.11408 -0.00001 0.00000 -0.00011 -0.00011 -0.11419 D25 1.07944 -0.00010 0.00000 -0.00050 -0.00050 1.07894 D26 -0.39446 -0.00001 0.00000 0.00020 0.00020 -0.39426 D27 2.90401 -0.00006 0.00000 -0.00017 -0.00017 2.90384 D28 -1.92597 -0.00008 0.00000 -0.00042 -0.00042 -1.92639 D29 2.88331 0.00001 0.00000 0.00028 0.00028 2.88359 D30 -0.10140 -0.00004 0.00000 -0.00009 -0.00009 -0.10149 D31 -0.02043 -0.00001 0.00000 -0.00001 -0.00001 -0.02044 D32 3.12319 -0.00001 0.00000 -0.00001 -0.00001 3.12318 D33 3.13280 0.00000 0.00000 -0.00001 -0.00001 3.13279 D34 -0.00677 0.00000 0.00000 -0.00001 -0.00001 -0.00678 D35 -0.98885 0.00000 0.00000 0.00032 0.00032 -0.98853 D36 1.16834 0.00001 0.00000 0.00040 0.00040 1.16874 D37 3.13215 0.00000 0.00000 0.00038 0.00038 3.13253 D38 -1.82010 0.00001 0.00000 -0.00027 -0.00027 -1.82037 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001957 0.001800 NO RMS Displacement 0.000401 0.001200 YES Predicted change in Energy=-4.948459D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.284541 1.625881 -0.004426 2 6 0 -1.138657 1.183830 0.566142 3 6 0 -0.145175 2.109428 1.105682 4 6 0 -0.425185 3.537568 0.996887 5 6 0 -1.663291 3.948535 0.344167 6 6 0 -2.555765 3.043339 -0.122619 7 1 0 -3.033016 0.933719 -0.390624 8 1 0 -0.925535 0.119751 0.659901 9 6 0 0.515971 4.468431 1.351952 10 1 0 -1.845118 5.020407 0.257426 11 1 0 -3.487663 3.346253 -0.594673 12 8 0 1.926735 3.892921 -0.060379 13 16 0 2.431878 2.531473 -0.132429 14 8 0 3.694949 2.023074 0.297668 15 1 0 1.336445 4.271942 2.032457 16 1 0 0.422003 5.514139 1.083179 17 6 0 1.063693 1.646230 1.559585 18 1 0 1.686198 2.201161 2.253790 19 1 0 1.306554 0.591233 1.561943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354255 0.000000 3 C 2.458260 1.461110 0.000000 4 C 2.848575 2.496931 1.459392 0.000000 5 C 2.429442 2.822784 2.503377 1.458714 0.000000 6 C 1.448005 2.437285 2.862142 2.457017 1.354172 7 H 1.090162 2.136949 3.458446 3.937765 3.391928 8 H 2.134632 1.089255 2.183231 3.470646 3.911977 9 C 4.214583 3.760837 2.462246 1.370529 2.456645 10 H 3.432850 3.913274 3.476081 2.182160 1.090639 11 H 2.180728 3.397263 3.948819 3.456651 2.138340 12 O 4.783037 4.138639 2.972096 2.603001 3.613176 13 S 4.804278 3.879802 2.890025 3.232706 4.359543 14 O 6.000276 4.913264 3.925162 4.445009 5.693883 15 H 4.925654 4.220503 2.780392 2.171417 3.457360 16 H 4.860741 4.631907 3.451703 2.152210 2.710296 17 C 3.695566 2.459896 1.371839 2.471952 3.770185 18 H 4.604047 3.444259 2.163444 2.797092 4.233090 19 H 4.052156 2.705892 2.149560 3.463971 4.644829 6 7 8 9 10 6 C 0.000000 7 H 2.179469 0.000000 8 H 3.437638 2.491510 0.000000 9 C 3.693347 5.303401 4.633345 0.000000 10 H 2.135006 4.304890 5.002404 2.660339 0.000000 11 H 1.087670 2.463465 4.306829 4.591047 2.495359 12 O 4.562727 5.784900 4.784460 2.077534 3.949570 13 S 5.013850 5.699521 4.209087 3.102562 4.963816 14 O 6.347363 6.850252 5.010261 4.146950 6.299045 15 H 4.615531 6.008930 4.923531 1.083916 3.719312 16 H 4.052889 5.923638 5.576239 1.083778 2.462819 17 C 4.228735 4.592821 2.663943 2.882348 4.641322 18 H 4.934656 5.556105 3.700526 2.706152 4.940021 19 H 4.875252 4.770920 2.453201 3.962547 5.590383 11 12 13 14 15 11 H 0.000000 12 O 5.468091 0.000000 13 S 5.993204 1.453926 0.000000 14 O 7.357784 2.598289 1.427866 0.000000 15 H 5.570524 2.207275 2.985957 3.691808 0.000000 16 H 4.774976 2.490038 3.796524 4.849406 1.811185 17 C 5.314673 2.901163 2.349149 2.942440 2.681859 18 H 6.016129 2.876680 2.521743 2.809486 2.111741 19 H 5.935120 3.730643 2.811012 3.058266 3.710781 16 17 18 19 16 H 0.000000 17 C 3.949614 0.000000 18 H 3.734213 1.085072 0.000000 19 H 5.024605 1.082592 1.792944 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 -2.718700 -1.139581 -0.451140 2 6 0 -1.565588 -1.555293 0.124640 3 6 0 -0.584631 -0.606420 0.646372 4 6 0 -0.885386 0.815478 0.513788 5 6 0 -2.130403 1.197385 -0.143422 6 6 0 -3.010533 0.271603 -0.592956 7 1 0 -3.457778 -1.848933 -0.824013 8 1 0 -1.336987 -2.614440 0.236114 9 6 0 0.042858 1.765712 0.851085 10 1 0 -2.327812 2.264892 -0.248072 11 1 0 -3.947506 0.552974 -1.068283 12 8 0 1.459354 1.186518 -0.553984 13 16 0 1.983947 -0.168555 -0.603796 14 8 0 3.254951 -0.651312 -0.167564 15 1 0 0.867243 1.592697 1.533235 16 1 0 -0.066636 2.805217 0.564703 17 6 0 0.631564 -1.044361 1.105742 18 1 0 1.247190 -0.468757 1.789164 19 1 0 0.889612 -2.095560 1.125616 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112779 0.6908542 0.5919438 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 337.3151207812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_TSbarny_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000189 -0.000001 -0.000081 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) = -0.372778103855E-02 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9999 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 -0.000000263 0.000000557 -0.000000440 2 6 0.000000667 0.000000044 0.000000103 3 6 -0.000001235 0.000000847 -0.000001617 4 6 -0.000003265 -0.000002918 0.000001347 5 6 0.000000817 0.000000105 0.000000606 6 6 -0.000000206 -0.000000761 -0.000000201 7 1 -0.000000022 0.000000023 0.000000025 8 1 -0.000000164 0.000000005 0.000000392 9 6 0.000002428 0.000002248 0.000000644 10 1 -0.000000067 -0.000000012 0.000000227 11 1 0.000000018 -0.000000031 -0.000000021 12 8 0.000000541 0.000003033 0.000000519 13 16 0.000000631 -0.000003593 -0.000000925 14 8 -0.000000033 -0.000000048 0.000000286 15 1 -0.000000112 -0.000000438 0.000000174 16 1 -0.000000775 0.000000484 -0.000001242 17 6 0.000001645 0.000000598 0.000000462 18 1 -0.000000546 -0.000000218 0.000000269 19 1 -0.000000059 0.000000074 -0.000000608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003593 RMS 0.000001115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003649 RMS 0.000000694 Search for a saddle point. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07646 0.00659 0.00752 0.00870 0.01107 Eigenvalues --- 0.01651 0.01735 0.02175 0.02279 0.02364 Eigenvalues --- 0.02542 0.02777 0.03046 0.03267 0.04216 Eigenvalues --- 0.04901 0.06414 0.07008 0.07909 0.08438 Eigenvalues --- 0.10290 0.10712 0.10944 0.11122 0.11209 Eigenvalues --- 0.11322 0.14156 0.14830 0.15008 0.16471 Eigenvalues --- 0.19878 0.23947 0.25913 0.26249 0.26384 Eigenvalues --- 0.26693 0.27409 0.27506 0.27929 0.28055 Eigenvalues --- 0.29520 0.40446 0.41532 0.42723 0.45445 Eigenvalues --- 0.49704 0.62314 0.63896 0.67222 0.70856 Eigenvalues --- 0.87726 Eigenvectors required to have negative eigenvalues: R13 D19 D17 R16 D26 1 -0.73762 0.29433 0.25076 0.20024 -0.17308 A26 D29 R7 A23 R9 1 -0.16125 -0.14699 0.14517 0.13283 0.12920 RFO step: Lambda0=3.384231090D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003033 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76110 0.00000 0.00000 0.00000 0.00000 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75785 0.00000 0.00000 0.00000 0.00000 2.75785 R7 2.59240 0.00000 0.00000 0.00000 0.00000 2.59240 R8 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R9 2.58992 0.00000 0.00000 0.00001 0.00001 2.58993 R10 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 3.92597 0.00000 0.00000 0.00005 0.00005 3.92602 R14 2.04831 0.00000 0.00000 0.00000 0.00000 2.04830 R15 2.04804 0.00000 0.00000 0.00000 0.00000 2.04805 R16 2.74752 0.00000 0.00000 0.00001 0.00001 2.74753 R17 2.69828 0.00000 0.00000 0.00000 0.00000 2.69828 R18 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R19 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10303 0.00000 0.00000 0.00000 0.00000 2.10303 A9 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11015 0.00000 0.00000 0.00000 0.00000 2.11016 A12 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A13 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 1.67302 0.00000 0.00000 0.00002 0.00002 1.67304 A20 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A21 2.13123 0.00000 0.00000 -0.00001 -0.00001 2.13122 A22 1.43293 0.00000 0.00000 -0.00003 -0.00003 1.43289 A23 1.72903 0.00000 0.00000 -0.00001 -0.00001 1.72902 A24 1.97821 0.00000 0.00000 0.00002 0.00002 1.97823 A25 2.12823 0.00000 0.00000 0.00000 0.00000 2.12823 A26 2.24697 0.00000 0.00000 -0.00001 -0.00001 2.24697 A27 2.14665 0.00000 0.00000 -0.00001 -0.00001 2.14664 A28 2.12639 0.00000 0.00000 0.00000 0.00000 2.12638 A29 1.94797 0.00000 0.00000 0.00001 0.00001 1.94798 D1 0.02014 0.00000 0.00000 -0.00001 -0.00001 0.02013 D2 3.14136 0.00000 0.00000 -0.00002 -0.00002 3.14134 D3 -3.12233 0.00000 0.00000 0.00000 0.00000 -3.12234 D4 -0.00112 0.00000 0.00000 -0.00001 -0.00001 -0.00113 D5 -0.00485 0.00000 0.00000 0.00001 0.00001 -0.00484 D6 3.13480 0.00000 0.00000 0.00001 0.00001 3.13481 D7 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D8 -0.00595 0.00000 0.00000 0.00000 0.00000 -0.00595 D9 -0.01005 0.00000 0.00000 0.00000 0.00000 -0.01004 D10 -3.02983 0.00000 0.00000 0.00000 0.00000 -3.02983 D11 -3.13212 0.00000 0.00000 0.00001 0.00001 -3.13211 D12 0.13129 0.00000 0.00000 0.00001 0.00001 0.13130 D13 -0.01408 0.00000 0.00000 0.00001 0.00001 -0.01407 D14 -3.02252 0.00000 0.00000 0.00003 0.00003 -3.02249 D15 3.00425 0.00000 0.00000 0.00002 0.00002 3.00427 D16 -0.00419 0.00000 0.00000 0.00003 0.00003 -0.00415 D17 -2.77227 0.00000 0.00000 0.00002 0.00002 -2.77225 D18 -0.03359 0.00000 0.00000 0.00000 0.00000 -0.03359 D19 0.49621 0.00000 0.00000 0.00002 0.00002 0.49623 D20 -3.04830 0.00000 0.00000 0.00000 0.00000 -3.04829 D21 0.02955 0.00000 0.00000 -0.00002 -0.00002 0.02953 D22 -3.12320 0.00000 0.00000 -0.00002 -0.00002 -3.12322 D23 3.03856 0.00000 0.00000 -0.00004 -0.00004 3.03852 D24 -0.11419 0.00000 0.00000 -0.00004 -0.00004 -0.11423 D25 1.07894 0.00000 0.00000 -0.00005 -0.00005 1.07889 D26 -0.39426 0.00000 0.00000 -0.00003 -0.00003 -0.39428 D27 2.90384 0.00000 0.00000 -0.00005 -0.00005 2.90380 D28 -1.92639 0.00000 0.00000 -0.00003 -0.00003 -1.92643 D29 2.88359 0.00000 0.00000 -0.00001 -0.00001 2.88359 D30 -0.10149 0.00000 0.00000 -0.00003 -0.00003 -0.10152 D31 -0.02044 0.00000 0.00000 0.00001 0.00001 -0.02043 D32 3.12318 0.00000 0.00000 0.00001 0.00001 3.12319 D33 3.13279 0.00000 0.00000 0.00001 0.00001 3.13280 D34 -0.00678 0.00000 0.00000 0.00001 0.00001 -0.00677 D35 -0.98853 0.00000 0.00000 0.00006 0.00006 -0.98847 D36 1.16874 0.00000 0.00000 0.00006 0.00006 1.16880 D37 3.13253 0.00000 0.00000 0.00007 0.00007 3.13260 D38 -1.82037 0.00000 0.00000 -0.00003 -0.00003 -1.82040 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000110 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-2.631241D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,11) 1.0877 -DE/DX = 0.0 ! ! R13 R(9,12) 2.0775 -DE/DX = 0.0 ! ! R14 R(9,15) 1.0839 -DE/DX = 0.0 ! ! R15 R(9,16) 1.0838 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4539 -DE/DX = 0.0 ! ! R17 R(13,14) 1.4279 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0851 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0826 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8245 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5297 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6458 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6095 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3787 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0022 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5121 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.4946 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.6115 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1582 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.9029 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.4926 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,10) 116.999 -DE/DX = 0.0 ! ! A15 A(6,5,10) 121.3093 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1831 -DE/DX = 0.0 ! ! A17 A(1,6,11) 117.9391 -DE/DX = 0.0 ! ! A18 A(5,6,11) 121.8777 -DE/DX = 0.0 ! ! A19 A(4,9,12) 95.857 -DE/DX = 0.0 ! ! A20 A(4,9,15) 124.0098 -DE/DX = 0.0 ! ! A21 A(4,9,16) 122.1104 -DE/DX = 0.0 ! ! A22 A(12,9,15) 82.1007 -DE/DX = 0.0 ! ! A23 A(12,9,16) 99.0659 -DE/DX = 0.0 ! ! A24 A(15,9,16) 113.3432 -DE/DX = 0.0 ! ! A25 A(9,12,13) 121.9387 -DE/DX = 0.0 ! ! A26 A(12,13,14) 128.7421 -DE/DX = 0.0 ! ! A27 A(3,17,18) 122.9938 -DE/DX = 0.0 ! ! A28 A(3,17,19) 121.833 -DE/DX = 0.0 ! ! A29 A(18,17,19) 111.6104 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1539 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9864 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.8965 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.064 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2778 -DE/DX = 0.0 ! ! D6 D(2,1,6,11) 179.6106 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.7707 -DE/DX = 0.0 ! ! D8 D(7,1,6,11) -0.3408 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5757 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -173.5963 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.457 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 7.5223 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8069 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -173.1777 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 172.1309 -DE/DX = 0.0 ! ! D16 D(17,3,4,9) -0.2399 -DE/DX = 0.0 ! ! D17 D(2,3,17,18) -158.8392 -DE/DX = 0.0 ! ! D18 D(2,3,17,19) -1.9247 -DE/DX = 0.0 ! ! D19 D(4,3,17,18) 28.4309 -DE/DX = 0.0 ! ! D20 D(4,3,17,19) -174.6546 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6932 -DE/DX = 0.0 ! ! D22 D(3,4,5,10) -178.946 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 174.0965 -DE/DX = 0.0 ! ! D24 D(9,4,5,10) -6.5427 -DE/DX = 0.0 ! ! D25 D(3,4,9,12) 61.8188 -DE/DX = 0.0 ! ! D26 D(3,4,9,15) -22.5892 -DE/DX = 0.0 ! ! D27 D(3,4,9,16) 166.378 -DE/DX = 0.0 ! ! D28 D(5,4,9,12) -110.3742 -DE/DX = 0.0 ! ! D29 D(5,4,9,15) 165.2178 -DE/DX = 0.0 ! ! D30 D(5,4,9,16) -5.815 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.171 -DE/DX = 0.0 ! ! D32 D(4,5,6,11) 178.9451 -DE/DX = 0.0 ! ! D33 D(10,5,6,1) 179.4956 -DE/DX = 0.0 ! ! D34 D(10,5,6,11) -0.3883 -DE/DX = 0.0 ! ! D35 D(4,9,12,13) -56.6384 -DE/DX = 0.0 ! ! D36 D(15,9,12,13) 66.9638 -DE/DX = 0.0 ! ! D37 D(16,9,12,13) 179.4806 -DE/DX = 0.0 ! ! D38 D(9,12,13,14) -104.2997 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.284541 1.625881 -0.004426 2 6 0 -1.138657 1.183830 0.566142 3 6 0 -0.145175 2.109428 1.105682 4 6 0 -0.425185 3.537568 0.996887 5 6 0 -1.663291 3.948535 0.344167 6 6 0 -2.555765 3.043339 -0.122619 7 1 0 -3.033016 0.933719 -0.390624 8 1 0 -0.925535 0.119751 0.659901 9 6 0 0.515971 4.468431 1.351952 10 1 0 -1.845118 5.020407 0.257426 11 1 0 -3.487663 3.346253 -0.594673 12 8 0 1.926735 3.892921 -0.060379 13 16 0 2.431878 2.531473 -0.132429 14 8 0 3.694949 2.023074 0.297668 15 1 0 1.336445 4.271942 2.032457 16 1 0 0.422003 5.514139 1.083179 17 6 0 1.063693 1.646230 1.559585 18 1 0 1.686198 2.201161 2.253790 19 1 0 1.306554 0.591233 1.561943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354255 0.000000 3 C 2.458260 1.461110 0.000000 4 C 2.848575 2.496931 1.459392 0.000000 5 C 2.429442 2.822784 2.503377 1.458714 0.000000 6 C 1.448005 2.437285 2.862142 2.457017 1.354172 7 H 1.090162 2.136949 3.458446 3.937765 3.391928 8 H 2.134632 1.089255 2.183231 3.470646 3.911977 9 C 4.214583 3.760837 2.462246 1.370529 2.456645 10 H 3.432850 3.913274 3.476081 2.182160 1.090639 11 H 2.180728 3.397263 3.948819 3.456651 2.138340 12 O 4.783037 4.138639 2.972096 2.603001 3.613176 13 S 4.804278 3.879802 2.890025 3.232706 4.359543 14 O 6.000276 4.913264 3.925162 4.445009 5.693883 15 H 4.925654 4.220503 2.780392 2.171417 3.457360 16 H 4.860741 4.631907 3.451703 2.152210 2.710296 17 C 3.695566 2.459896 1.371839 2.471952 3.770185 18 H 4.604047 3.444259 2.163444 2.797092 4.233090 19 H 4.052156 2.705892 2.149560 3.463971 4.644829 6 7 8 9 10 6 C 0.000000 7 H 2.179469 0.000000 8 H 3.437638 2.491510 0.000000 9 C 3.693347 5.303401 4.633345 0.000000 10 H 2.135006 4.304890 5.002404 2.660339 0.000000 11 H 1.087670 2.463465 4.306829 4.591047 2.495359 12 O 4.562727 5.784900 4.784460 2.077534 3.949570 13 S 5.013850 5.699521 4.209087 3.102562 4.963816 14 O 6.347363 6.850252 5.010261 4.146950 6.299045 15 H 4.615531 6.008930 4.923531 1.083916 3.719312 16 H 4.052889 5.923638 5.576239 1.083778 2.462819 17 C 4.228735 4.592821 2.663943 2.882348 4.641322 18 H 4.934656 5.556105 3.700526 2.706152 4.940021 19 H 4.875252 4.770920 2.453201 3.962547 5.590383 11 12 13 14 15 11 H 0.000000 12 O 5.468091 0.000000 13 S 5.993204 1.453926 0.000000 14 O 7.357784 2.598289 1.427866 0.000000 15 H 5.570524 2.207275 2.985957 3.691808 0.000000 16 H 4.774976 2.490038 3.796524 4.849406 1.811185 17 C 5.314673 2.901163 2.349149 2.942440 2.681859 18 H 6.016129 2.876680 2.521743 2.809486 2.111741 19 H 5.935120 3.730643 2.811012 3.058266 3.710781 16 17 18 19 16 H 0.000000 17 C 3.949614 0.000000 18 H 3.734213 1.085072 0.000000 19 H 5.024605 1.082592 1.792944 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 -2.718700 -1.139581 -0.451140 2 6 0 -1.565588 -1.555293 0.124640 3 6 0 -0.584631 -0.606420 0.646372 4 6 0 -0.885386 0.815478 0.513788 5 6 0 -2.130403 1.197385 -0.143422 6 6 0 -3.010533 0.271603 -0.592956 7 1 0 -3.457778 -1.848933 -0.824013 8 1 0 -1.336987 -2.614440 0.236114 9 6 0 0.042858 1.765712 0.851085 10 1 0 -2.327812 2.264892 -0.248072 11 1 0 -3.947506 0.552974 -1.068283 12 8 0 1.459354 1.186518 -0.553984 13 16 0 1.983947 -0.168555 -0.603796 14 8 0 3.254951 -0.651312 -0.167564 15 1 0 0.867243 1.592697 1.533235 16 1 0 -0.066636 2.805217 0.564703 17 6 0 0.631564 -1.044361 1.105742 18 1 0 1.247190 -0.468757 1.789164 19 1 0 0.889612 -2.095560 1.125616 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112779 0.6908542 0.5919438 ********************************************************************** 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 -- -1.16874 -1.10167 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84890 -0.77589 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10167 -1.08057 -1.01845 -0.99243 1 1 C 1S 0.00815 0.29039 -0.16792 0.37551 -0.14890 2 1PX 0.00532 0.08266 -0.03734 0.01595 -0.09562 3 1PY 0.00230 0.06403 -0.03371 0.06206 0.10134 4 1PZ 0.00229 0.04143 -0.01941 0.00851 -0.04710 5 2 C 1S 0.02044 0.31352 -0.15233 0.15301 -0.36896 6 1PX 0.01010 -0.00934 0.02580 -0.16206 -0.04616 7 1PY 0.00878 0.11233 -0.04612 0.01500 -0.01341 8 1PZ 0.00328 -0.00476 0.01082 -0.07969 -0.02225 9 3 C 1S 0.06748 0.38692 -0.10607 -0.27092 -0.31982 10 1PX 0.02935 -0.04238 0.05034 -0.15111 -0.04395 11 1PY 0.00787 0.04434 0.00587 -0.07190 0.19086 12 1PZ -0.00165 -0.03435 0.01765 -0.06425 -0.00617 13 4 C 1S 0.04702 0.38663 -0.09386 -0.29620 0.27744 14 1PX 0.02075 -0.01402 0.05370 -0.17129 -0.05059 15 1PY -0.01160 -0.05882 0.02785 -0.02851 0.20612 16 1PZ 0.00198 -0.02346 0.01597 -0.07352 -0.03552 17 5 C 1S 0.01234 0.31331 -0.14640 0.12576 0.39193 18 1PX 0.00714 0.03504 0.00818 -0.14048 0.02507 19 1PY -0.00487 -0.10196 0.05336 -0.09071 0.00508 20 1PZ 0.00258 0.01688 0.00182 -0.06991 0.01299 21 6 C 1S 0.00692 0.28447 -0.16342 0.35599 0.19453 22 1PX 0.00475 0.10052 -0.04689 0.03778 0.05233 23 1PY -0.00079 -0.01982 0.01453 -0.06050 0.13276 24 1PZ 0.00206 0.05061 -0.02434 0.01931 0.02719 25 7 H 1S 0.00148 0.08376 -0.05254 0.14490 -0.06085 26 8 H 1S 0.00777 0.09559 -0.04691 0.04019 -0.16973 27 9 C 1S 0.03902 0.20250 0.00417 -0.35197 0.29782 28 1PX 0.00704 -0.05692 0.03670 0.04905 -0.08985 29 1PY -0.02376 -0.08028 0.00044 0.08843 -0.01652 30 1PZ -0.00396 -0.02787 -0.00590 0.00473 -0.03659 31 10 H 1S 0.00348 0.09743 -0.04402 0.02715 0.18068 32 11 H 1S 0.00115 0.08086 -0.05037 0.13529 0.07827 33 12 O 1S 0.40302 0.17236 0.59205 0.15130 0.03337 34 1PX 0.10521 -0.01915 0.04834 0.06494 -0.01665 35 1PY -0.21447 -0.04579 -0.17577 -0.05215 0.01445 36 1PZ 0.01633 0.01603 -0.00724 -0.04665 0.01550 37 13 S 1S 0.62414 -0.03481 0.04120 0.03669 -0.00783 38 1PX 0.15323 -0.15561 -0.28712 0.00748 0.03909 39 1PY 0.12468 0.09543 0.32013 0.08973 0.01914 40 1PZ 0.11730 -0.01004 -0.05770 -0.04703 -0.01498 41 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 42 1D+1 0.02966 -0.01633 -0.02716 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1.06148 25 7 H 1S 0.85873 26 8 H 1S 0.83941 27 9 C 1S 1.13749 28 1PX 0.96652 29 1PY 1.06762 30 1PZ 0.91757 31 10 H 1S 0.85668 32 11 H 1S 0.84551 33 12 O 1S 1.88482 34 1PX 1.62246 35 1PY 1.50553 36 1PZ 1.62598 37 13 S 1S 1.88048 38 1PX 0.80204 39 1PY 0.82766 40 1PZ 0.81831 41 1D 0 0.07276 42 1D+1 0.05373 43 1D-1 0.04771 44 1D+2 0.09634 45 1D-2 0.20283 46 14 O 1S 1.87490 47 1PX 1.49500 48 1PY 1.62546 49 1PZ 1.63781 50 15 H 1S 0.85240 51 16 H 1S 0.85224 52 17 C 1S 1.12853 53 1PX 1.08292 54 1PY 1.17445 55 1PZ 1.15753 56 18 H 1S 0.82142 57 19 H 1S 0.82331 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055111 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259785 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795510 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142519 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069789 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221132 7 H 0.000000 0.000000 0.000000 0.000000 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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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.801868 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.633164 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852404 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852236 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.543427 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821421 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 C 0.000000 10 H 0.000000 11 H 0.000000 12 O 0.000000 13 S 0.000000 14 O 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.823309 Mulliken charges: 1 1 C -0.055111 2 C -0.259785 3 C 0.204490 4 C -0.142519 5 C -0.069789 6 C -0.221132 7 H 0.141273 8 H 0.160585 9 C -0.089199 10 H 0.143324 11 H 0.154485 12 O -0.638791 13 S 1.198132 14 O -0.633164 15 H 0.147596 16 H 0.147764 17 C -0.543427 18 H 0.178579 19 H 0.176691 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086162 2 C -0.099200 3 C 0.204490 4 C -0.142519 5 C 0.073535 6 C -0.066647 9 C 0.206161 12 O -0.638791 13 S 1.198132 14 O -0.633164 17 C -0.188158 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8201 Y= 0.5583 Z= -0.3804 Tot= 2.8999 N-N= 3.373151207812D+02 E-N=-6.031470255305D+02 KE=-3.430471381231D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168742 -0.903630 2 O -1.101674 -1.079822 3 O -1.080571 -0.893088 4 O -1.018450 -1.014056 5 O -0.992432 -1.003333 6 O -0.905682 -0.908852 7 O -0.848904 -0.859792 8 O -0.775893 -0.777237 9 O -0.747673 -0.660437 10 O -0.716778 -0.679382 11 O -0.636857 -0.621374 12 O -0.613533 -0.578997 13 O -0.593757 -0.609629 14 O -0.561407 -0.453673 15 O -0.544895 -0.420785 16 O -0.540174 -0.425711 17 O -0.531518 -0.525534 18 O -0.518628 -0.427118 19 O -0.513115 -0.530803 20 O -0.496813 -0.469521 21 O -0.481659 -0.445772 22 O -0.457804 -0.442639 23 O -0.443670 -0.332505 24 O -0.436213 -0.436615 25 O -0.427618 -0.277559 26 O -0.401413 -0.384041 27 O -0.380393 -0.366197 28 O -0.343877 -0.288697 29 O -0.312838 -0.335557 30 V -0.038821 -0.289057 31 V -0.013121 -0.177978 32 V 0.022819 -0.163564 33 V 0.030637 -0.238957 34 V 0.040731 -0.195694 35 V 0.088664 -0.205875 36 V 0.100920 -0.068875 37 V 0.138643 -0.214491 38 V 0.140114 -0.210254 39 V 0.156064 -0.225796 40 V 0.165490 -0.197083 41 V 0.179587 -0.216205 42 V 0.185507 -0.207826 43 V 0.189864 -0.214370 44 V 0.203150 -0.217393 45 V 0.205692 -0.239002 46 V 0.209844 -0.244558 47 V 0.210880 -0.255905 48 V 0.212362 -0.238423 49 V 0.219697 -0.221976 50 V 0.221229 -0.212581 51 V 0.222687 -0.224489 52 V 0.234455 -0.256052 53 V 0.279222 -0.063808 54 V 0.288624 -0.119638 55 V 0.294518 -0.095715 56 V 0.299863 -0.102749 57 V 0.331069 -0.035812 Total kinetic energy from orbitals=-3.430471381231D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RPM6|ZDO|C8H8O2S1|MMN115|16-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||exercise3_dielsalder_exo_TS_opt_TSbarny_ pm6_trial1||0,1|C,-2.2845405061,1.6258814543,-0.0044256796|C,-1.138657 2807,1.1838300759,0.5661421122|C,-0.1451747247,2.109428104,1.105681803 5|C,-0.4251847056,3.5375679383,0.9968873771|C,-1.6632909678,3.94853527 53,0.3441666192|C,-2.5557653531,3.0433385138,-0.1226189576|H,-3.033015 6859,0.9337193766,-0.3906236379|H,-0.9255345779,0.1197511192,0.6599009 465|C,0.515970603,4.46843085,1.3519518019|H,-1.8451181772,5.0204066127 ,0.2574262344|H,-3.4876627568,3.3462531653,-0.5946733325|O,1.926735257 1,3.8929214184,-0.0603788004|S,2.4318779213,2.5314734825,-0.1324293652 |O,3.6949490692,2.0230738141,0.2976675388|H,1.3364453718,4.2719418785, 2.0324574295|H,0.4220026151,5.5141391186,1.0831785682|C,1.0636930512,1 .6462296092,1.5595850039|H,1.6861975151,2.201160732,2.2537901106|H,1.3 065539819,0.5912328913,1.5619432275||Version=EM64W-G09RevD.01|State=1- A|HF=-0.0037278|RMSD=9.303e-009|RMSF=1.115e-006|Dipole=-1.1059576,0.23 8163,-0.1477865|PG=C01 [X(C8H8O2S1)]||@ ALL SCIENCE IS EITHER PHYSICS, OR STAMP COLLECTING. --ERNEST RUTHERFORD, 1871-1937. Job cpu time: 0 days 0 hours 2 minutes 10.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 13:03:14 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_TSbarny_pm6_trial1.chk" -------------------------------------------------- exercise3_dielsalder_exo_TS_opt_TSbarny_pm6_trial1 -------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.2845405061,1.6258814543,-0.0044256796 C,0,-1.1386572807,1.1838300759,0.5661421122 C,0,-0.1451747247,2.109428104,1.1056818035 C,0,-0.4251847056,3.5375679383,0.9968873771 C,0,-1.6632909678,3.9485352753,0.3441666192 C,0,-2.5557653531,3.0433385138,-0.1226189576 H,0,-3.0330156859,0.9337193766,-0.3906236379 H,0,-0.9255345779,0.1197511192,0.6599009465 C,0,0.515970603,4.46843085,1.3519518019 H,0,-1.8451181772,5.0204066127,0.2574262344 H,0,-3.4876627568,3.3462531653,-0.5946733325 O,0,1.9267352571,3.8929214184,-0.0603788004 S,0,2.4318779213,2.5314734825,-0.1324293652 O,0,3.6949490692,2.0230738141,0.2976675388 H,0,1.3364453718,4.2719418785,2.0324574295 H,0,0.4220026151,5.5141391186,1.0831785682 C,0,1.0636930512,1.6462296092,1.5595850039 H,0,1.6861975151,2.201160732,2.2537901106 H,0,1.3065539819,0.5912328913,1.5619432275 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,11) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(9,12) 2.0775 calculate D2E/DX2 analytically ! ! R14 R(9,15) 1.0839 calculate D2E/DX2 analytically ! ! R15 R(9,16) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4539 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.4279 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0851 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0826 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8245 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5297 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6458 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6095 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3787 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0022 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5121 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.4946 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.6115 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1582 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 120.9029 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 120.4926 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6885 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 116.999 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 121.3093 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1831 calculate D2E/DX2 analytically ! ! A17 A(1,6,11) 117.9391 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 121.8777 calculate D2E/DX2 analytically ! ! A19 A(4,9,12) 95.857 calculate D2E/DX2 analytically ! ! A20 A(4,9,15) 124.0098 calculate D2E/DX2 analytically ! ! A21 A(4,9,16) 122.1104 calculate D2E/DX2 analytically ! ! A22 A(12,9,15) 82.1007 calculate D2E/DX2 analytically ! ! A23 A(12,9,16) 99.0659 calculate D2E/DX2 analytically ! ! A24 A(15,9,16) 113.3432 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 121.9387 calculate D2E/DX2 analytically ! ! A26 A(12,13,14) 128.7421 calculate D2E/DX2 analytically ! ! A27 A(3,17,18) 122.9938 calculate D2E/DX2 analytically ! ! A28 A(3,17,19) 121.833 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 111.6104 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1539 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9864 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.8965 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.064 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2778 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,11) 179.6106 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.7707 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,11) -0.3408 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5757 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -173.5963 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.457 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 7.5223 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8069 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) -173.1777 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 172.1309 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,9) -0.2399 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,18) -158.8392 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,19) -1.9247 calculate D2E/DX2 analytically ! ! D19 D(4,3,17,18) 28.4309 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,19) -174.6546 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.6932 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,10) -178.946 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,6) 174.0965 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,10) -6.5427 calculate D2E/DX2 analytically ! ! D25 D(3,4,9,12) 61.8188 calculate D2E/DX2 analytically ! ! D26 D(3,4,9,15) -22.5892 calculate D2E/DX2 analytically ! ! D27 D(3,4,9,16) 166.378 calculate D2E/DX2 analytically ! ! D28 D(5,4,9,12) -110.3742 calculate D2E/DX2 analytically ! ! D29 D(5,4,9,15) 165.2178 calculate D2E/DX2 analytically ! ! D30 D(5,4,9,16) -5.815 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.171 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,11) 178.9451 calculate D2E/DX2 analytically ! ! D33 D(10,5,6,1) 179.4956 calculate D2E/DX2 analytically ! ! D34 D(10,5,6,11) -0.3883 calculate D2E/DX2 analytically ! ! D35 D(4,9,12,13) -56.6384 calculate D2E/DX2 analytically ! ! D36 D(15,9,12,13) 66.9638 calculate D2E/DX2 analytically ! ! D37 D(16,9,12,13) 179.4806 calculate D2E/DX2 analytically ! ! D38 D(9,12,13,14) -104.2997 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 -2.284541 1.625881 -0.004426 2 6 0 -1.138657 1.183830 0.566142 3 6 0 -0.145175 2.109428 1.105682 4 6 0 -0.425185 3.537568 0.996887 5 6 0 -1.663291 3.948535 0.344167 6 6 0 -2.555765 3.043339 -0.122619 7 1 0 -3.033016 0.933719 -0.390624 8 1 0 -0.925535 0.119751 0.659901 9 6 0 0.515971 4.468431 1.351952 10 1 0 -1.845118 5.020407 0.257426 11 1 0 -3.487663 3.346253 -0.594673 12 8 0 1.926735 3.892921 -0.060379 13 16 0 2.431878 2.531473 -0.132429 14 8 0 3.694949 2.023074 0.297668 15 1 0 1.336445 4.271942 2.032457 16 1 0 0.422003 5.514139 1.083179 17 6 0 1.063693 1.646230 1.559585 18 1 0 1.686198 2.201161 2.253790 19 1 0 1.306554 0.591233 1.561943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354255 0.000000 3 C 2.458260 1.461110 0.000000 4 C 2.848575 2.496931 1.459392 0.000000 5 C 2.429442 2.822784 2.503377 1.458714 0.000000 6 C 1.448005 2.437285 2.862142 2.457017 1.354172 7 H 1.090162 2.136949 3.458446 3.937765 3.391928 8 H 2.134632 1.089255 2.183231 3.470646 3.911977 9 C 4.214583 3.760837 2.462246 1.370529 2.456645 10 H 3.432850 3.913274 3.476081 2.182160 1.090639 11 H 2.180728 3.397263 3.948819 3.456651 2.138340 12 O 4.783037 4.138639 2.972096 2.603001 3.613176 13 S 4.804278 3.879802 2.890025 3.232706 4.359543 14 O 6.000276 4.913264 3.925162 4.445009 5.693883 15 H 4.925654 4.220503 2.780392 2.171417 3.457360 16 H 4.860741 4.631907 3.451703 2.152210 2.710296 17 C 3.695566 2.459896 1.371839 2.471952 3.770185 18 H 4.604047 3.444259 2.163444 2.797092 4.233090 19 H 4.052156 2.705892 2.149560 3.463971 4.644829 6 7 8 9 10 6 C 0.000000 7 H 2.179469 0.000000 8 H 3.437638 2.491510 0.000000 9 C 3.693347 5.303401 4.633345 0.000000 10 H 2.135006 4.304890 5.002404 2.660339 0.000000 11 H 1.087670 2.463465 4.306829 4.591047 2.495359 12 O 4.562727 5.784900 4.784460 2.077534 3.949570 13 S 5.013850 5.699521 4.209087 3.102562 4.963816 14 O 6.347363 6.850252 5.010261 4.146950 6.299045 15 H 4.615531 6.008930 4.923531 1.083916 3.719312 16 H 4.052889 5.923638 5.576239 1.083778 2.462819 17 C 4.228735 4.592821 2.663943 2.882348 4.641322 18 H 4.934656 5.556105 3.700526 2.706152 4.940021 19 H 4.875252 4.770920 2.453201 3.962547 5.590383 11 12 13 14 15 11 H 0.000000 12 O 5.468091 0.000000 13 S 5.993204 1.453926 0.000000 14 O 7.357784 2.598289 1.427866 0.000000 15 H 5.570524 2.207275 2.985957 3.691808 0.000000 16 H 4.774976 2.490038 3.796524 4.849406 1.811185 17 C 5.314673 2.901163 2.349149 2.942440 2.681859 18 H 6.016129 2.876680 2.521743 2.809486 2.111741 19 H 5.935120 3.730643 2.811012 3.058266 3.710781 16 17 18 19 16 H 0.000000 17 C 3.949614 0.000000 18 H 3.734213 1.085072 0.000000 19 H 5.024605 1.082592 1.792944 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 -2.718700 -1.139581 -0.451140 2 6 0 -1.565588 -1.555293 0.124640 3 6 0 -0.584631 -0.606420 0.646372 4 6 0 -0.885386 0.815478 0.513788 5 6 0 -2.130403 1.197385 -0.143422 6 6 0 -3.010533 0.271603 -0.592956 7 1 0 -3.457778 -1.848933 -0.824013 8 1 0 -1.336987 -2.614440 0.236114 9 6 0 0.042858 1.765712 0.851085 10 1 0 -2.327812 2.264892 -0.248072 11 1 0 -3.947506 0.552974 -1.068283 12 8 0 1.459354 1.186518 -0.553984 13 16 0 1.983947 -0.168555 -0.603796 14 8 0 3.254951 -0.651312 -0.167564 15 1 0 0.867243 1.592697 1.533235 16 1 0 -0.066636 2.805217 0.564703 17 6 0 0.631564 -1.044361 1.105742 18 1 0 1.247190 -0.468757 1.789164 19 1 0 0.889612 -2.095560 1.125616 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112779 0.6908542 0.5919438 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.137597804174 -2.153495112157 -0.852530124303 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 -2.958533004121 -2.939078167853 0.235536079985 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 -1.104792548215 -1.145967106132 1.221466925651 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.673137499267 1.541030015427 0.970918688997 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 -4.025879006335 2.262728912772 -0.271028551461 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.689082364857 0.513254988272 -1.120525228369 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 -6.534253927167 -3.493976776668 -1.557158269523 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 -2.526540086347 -4.940575009585 0.446190706255 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 C9 Shell 9 SP 6 bf 27 - 30 0.080989344630 3.336711352103 1.608316985765 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 31 - 31 -4.398927840900 4.280024801627 -0.468789015183 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 32 - 32 -7.459706173356 1.044969791859 -2.018762998693 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 O12 Shell 12 SP 6 bf 33 - 36 2.757779553907 2.242194051101 -1.046878382421 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 S13 Shell 13 SPD 6 bf 37 - 45 3.749117201145 -0.318521912214 -1.141008926430 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 O14 Shell 14 SP 6 bf 46 - 49 6.150965106013 -1.230801911602 -0.316650345899 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 H15 Shell 15 S 6 bf 50 - 50 1.638851677336 3.009760702176 2.897394902438 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -0.125922898397 5.301091736940 1.067133211408 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 1.193482176738 -1.973555667804 2.089550061418 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 2.356847644392 -0.885821635064 3.381029713870 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.681123340369 -3.960035419608 2.127105372768 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 337.3151207812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_TSbarny_pm6_trial1.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) = -0.372778103912E-02 A.U. after 2 cycles NFock= 1 Conv=0.78D-09 -V/T= 0.9999 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=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 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 -- -1.16874 -1.10167 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84890 -0.77589 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10167 -1.08057 -1.01845 -0.99243 1 1 C 1S 0.00815 0.29039 -0.16792 0.37551 -0.14890 2 1PX 0.00532 0.08266 -0.03734 0.01595 -0.09562 3 1PY 0.00230 0.06403 -0.03371 0.06206 0.10134 4 1PZ 0.00229 0.04143 -0.01941 0.00851 -0.04710 5 2 C 1S 0.02044 0.31352 -0.15233 0.15301 -0.36896 6 1PX 0.01010 -0.00934 0.02580 -0.16206 -0.04616 7 1PY 0.00878 0.11233 -0.04612 0.01500 -0.01341 8 1PZ 0.00328 -0.00476 0.01082 -0.07969 -0.02225 9 3 C 1S 0.06748 0.38692 -0.10607 -0.27092 -0.31982 10 1PX 0.02935 -0.04238 0.05034 -0.15111 -0.04395 11 1PY 0.00787 0.04434 0.00587 -0.07190 0.19086 12 1PZ -0.00165 -0.03435 0.01765 -0.06425 -0.00617 13 4 C 1S 0.04702 0.38663 -0.09386 -0.29620 0.27744 14 1PX 0.02075 -0.01402 0.05370 -0.17129 -0.05059 15 1PY -0.01160 -0.05882 0.02785 -0.02851 0.20612 16 1PZ 0.00198 -0.02346 0.01597 -0.07352 -0.03552 17 5 C 1S 0.01234 0.31331 -0.14640 0.12576 0.39193 18 1PX 0.00714 0.03504 0.00818 -0.14048 0.02507 19 1PY -0.00487 -0.10196 0.05336 -0.09071 0.00508 20 1PZ 0.00258 0.01688 0.00182 -0.06991 0.01299 21 6 C 1S 0.00692 0.28447 -0.16342 0.35599 0.19453 22 1PX 0.00475 0.10052 -0.04689 0.03778 0.05233 23 1PY -0.00079 -0.01982 0.01453 -0.06050 0.13276 24 1PZ 0.00206 0.05061 -0.02434 0.01931 0.02719 25 7 H 1S 0.00148 0.08376 -0.05254 0.14490 -0.06085 26 8 H 1S 0.00777 0.09559 -0.04691 0.04019 -0.16973 27 9 C 1S 0.03902 0.20250 0.00417 -0.35197 0.29782 28 1PX 0.00704 -0.05692 0.03670 0.04905 -0.08985 29 1PY -0.02376 -0.08028 0.00044 0.08843 -0.01652 30 1PZ -0.00396 -0.02787 -0.00590 0.00473 -0.03659 31 10 H 1S 0.00348 0.09743 -0.04402 0.02715 0.18068 32 11 H 1S 0.00115 0.08086 -0.05037 0.13529 0.07827 33 12 O 1S 0.40302 0.17236 0.59205 0.15130 0.03337 34 1PX 0.10521 -0.01915 0.04834 0.06494 -0.01665 35 1PY -0.21447 -0.04579 -0.17577 -0.05215 0.01445 36 1PZ 0.01633 0.01603 -0.00724 -0.04665 0.01550 37 13 S 1S 0.62414 -0.03481 0.04120 0.03669 -0.00783 38 1PX 0.15323 -0.15561 -0.28712 0.00748 0.03909 39 1PY 0.12468 0.09543 0.32013 0.08973 0.01914 40 1PZ 0.11730 -0.01004 -0.05770 -0.04703 -0.01498 41 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 42 1D+1 0.02966 -0.01633 -0.02716 0.00320 0.00484 43 1D-1 -0.01114 0.00665 0.01362 0.00006 0.00207 44 1D+2 0.00545 -0.02480 -0.07262 -0.01774 0.00298 45 1D-2 -0.07480 0.00616 -0.00817 -0.01074 -0.00621 46 14 O 1S 0.47652 -0.24410 -0.49697 -0.03437 0.04953 47 1PX -0.23621 0.07414 0.13656 0.01028 -0.00386 48 1PY 0.11710 -0.02570 -0.02515 0.01212 0.00986 49 1PZ -0.06831 0.03244 0.05103 -0.00947 -0.00913 50 15 H 1S 0.03050 0.07831 0.01716 -0.15476 0.09022 51 16 H 1S 0.00919 0.06775 0.00090 -0.12345 0.14049 52 17 C 1S 0.09246 0.17711 -0.02940 -0.29952 -0.30794 53 1PX 0.01508 -0.09345 0.01915 0.07319 0.10422 54 1PY 0.02790 0.04498 0.00928 -0.06395 0.01430 55 1PZ -0.02721 -0.03525 0.00459 0.01836 0.03989 56 18 H 1S 0.05519 0.06382 -0.00562 -0.13607 -0.09488 57 19 H 1S 0.03372 0.05443 -0.01883 -0.10068 -0.13833 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84890 -0.77589 -0.74767 -0.71678 1 1 C 1S 0.30816 0.26575 0.10560 0.14539 -0.19176 2 1PX 0.08557 -0.18384 -0.14761 -0.00135 0.05210 3 1PY -0.16065 0.08742 0.17028 -0.11661 0.12764 4 1PZ 0.04254 -0.09418 -0.07207 -0.00368 0.02522 5 2 C 1S 0.26834 -0.20911 -0.29715 -0.04865 0.12729 6 1PX -0.17806 -0.11896 -0.02563 -0.16421 0.19339 7 1PY -0.03351 -0.05228 0.20079 -0.04618 0.03842 8 1PZ -0.08747 -0.06514 -0.00814 -0.09060 0.09390 9 3 C 1S -0.15307 -0.16656 0.20027 -0.16260 0.13016 10 1PX -0.14890 0.23832 -0.02315 0.05169 -0.10685 11 1PY 0.04240 -0.03092 0.31806 0.09735 -0.10793 12 1PZ -0.06095 0.10572 0.00150 0.00068 -0.07645 13 4 C 1S 0.10519 -0.20155 0.22712 0.13986 -0.15583 14 1PX 0.14443 0.18321 0.10338 -0.08940 0.12489 15 1PY 0.13547 0.11250 -0.28261 0.08294 -0.06003 16 1PZ 0.06294 0.08343 0.06119 -0.03756 0.06835 17 5 C 1S -0.29640 -0.17198 -0.28256 0.08110 -0.10916 18 1PX 0.14322 -0.15735 0.06829 0.15533 -0.19429 19 1PY 0.05004 -0.02312 -0.18796 0.05887 -0.06537 20 1PZ 0.07048 -0.08486 0.03767 0.08279 -0.10094 21 6 C 1S -0.25339 0.30967 0.09791 -0.16776 0.18874 22 1PX -0.03508 -0.12680 -0.06212 0.05787 -0.07496 23 1PY -0.20857 -0.13698 -0.22855 -0.06903 0.10495 24 1PZ -0.01927 -0.06664 -0.03096 0.02954 -0.03904 25 7 H 1S 0.15552 0.17756 0.05645 0.11267 -0.16631 26 8 H 1S 0.11189 -0.08052 -0.25494 -0.02144 0.06552 27 9 C 1S 0.37823 0.26299 -0.15398 -0.11640 0.20961 28 1PX -0.01655 0.09878 -0.03093 -0.14312 0.11432 29 1PY 0.00056 0.04045 -0.18318 -0.06415 0.09306 30 1PZ -0.00078 0.05377 0.00328 -0.01971 0.09786 31 10 H 1S -0.12272 -0.06709 -0.24895 0.04956 -0.06185 32 11 H 1S -0.12190 0.19839 0.04967 -0.12426 0.15278 33 12 O 1S 0.05048 -0.04617 -0.03668 -0.41147 -0.30343 34 1PX -0.03124 -0.04678 0.00922 0.08624 0.05598 35 1PY 0.03599 0.02006 -0.03589 -0.24659 -0.16208 36 1PZ 0.03222 0.06666 -0.02040 -0.03960 0.01664 37 13 S 1S -0.03710 0.01418 0.00794 0.41394 0.31695 38 1PX 0.04396 -0.04525 0.00498 -0.07478 -0.00701 39 1PY 0.01865 -0.04691 0.01636 -0.03753 -0.00532 40 1PZ -0.01788 0.06677 -0.02189 0.00016 -0.04347 41 1D 0 -0.00343 0.01118 -0.00360 0.00861 -0.00013 42 1D+1 0.00511 -0.00717 0.00103 -0.00660 -0.00163 43 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 44 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00242 45 1D-2 -0.00601 0.00887 -0.00420 0.00765 0.00220 46 14 O 1S 0.06761 -0.04543 0.00982 -0.41215 -0.29640 47 1PX 0.00663 -0.01564 0.00520 -0.19169 -0.15646 48 1PY 0.00847 -0.01254 0.00731 0.05161 0.06852 49 1PZ -0.00957 0.02528 -0.01154 -0.04637 -0.07750 50 15 H 1S 0.16104 0.18874 -0.07485 -0.11662 0.17107 51 16 H 1S 0.17366 0.12867 -0.17568 -0.08340 0.13066 52 17 C 1S -0.32729 0.32718 -0.16772 0.10094 -0.24095 53 1PX 0.03949 0.09165 -0.07833 0.16431 -0.11445 54 1PY 0.00042 0.01058 0.15467 0.00906 0.03071 55 1PZ 0.01143 0.05288 -0.03181 0.01547 -0.11700 56 18 H 1S -0.12881 0.21034 -0.07593 0.10791 -0.17718 57 19 H 1S -0.14469 0.15787 -0.17707 0.06745 -0.15042 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 1 1 C 1S -0.03270 -0.03113 -0.18268 -0.00427 -0.02843 2 1PX 0.27513 0.12696 0.10996 0.00959 -0.16902 3 1PY 0.18981 -0.27659 0.12774 -0.00345 -0.10030 4 1PZ 0.14157 0.06505 0.05646 0.09732 -0.02891 5 2 C 1S -0.00751 0.07971 0.17719 0.00425 0.00148 6 1PX -0.12527 -0.20476 0.06595 -0.09700 0.06559 7 1PY 0.25009 -0.18300 -0.20865 -0.02377 -0.07552 8 1PZ -0.05740 -0.09877 0.03372 0.08255 0.11035 9 3 C 1S -0.10299 -0.02735 -0.21073 -0.00371 0.03513 10 1PX -0.15025 0.07587 -0.14925 -0.06065 -0.17242 11 1PY 0.07303 0.27014 0.03600 0.01858 0.08693 12 1PZ -0.06407 0.05654 -0.06074 0.23564 0.05457 13 4 C 1S -0.09592 -0.01551 0.21243 0.01719 0.06749 14 1PX -0.11849 0.18832 0.11581 -0.07685 -0.14030 15 1PY -0.14140 -0.20249 0.13188 0.00397 -0.14855 16 1PZ -0.05576 0.10834 0.04903 0.23939 0.02314 17 5 C 1S -0.00206 0.07564 -0.17456 -0.00558 0.01402 18 1PX -0.00479 -0.25131 0.03363 -0.08450 0.05735 19 1PY -0.27970 0.06210 -0.22374 -0.04685 0.00830 20 1PZ -0.00071 -0.12404 0.01628 0.08627 0.08609 21 6 C 1S -0.04182 -0.02305 0.19246 0.01159 -0.01725 22 1PX 0.32492 0.00225 -0.13980 0.00301 -0.14039 23 1PY -0.04232 0.31659 0.03663 0.02910 0.02782 24 1PZ 0.16630 0.00450 -0.07113 0.09383 -0.02215 25 7 H 1S -0.25362 0.03097 -0.21561 -0.02955 0.12420 26 8 H 1S -0.17875 0.11332 0.24418 0.01022 0.07231 27 9 C 1S 0.05904 -0.05715 -0.02329 0.05252 -0.03550 28 1PX 0.23428 0.18034 -0.20858 -0.08215 0.13000 29 1PY 0.11900 -0.26778 -0.27718 0.01640 0.03431 30 1PZ 0.09853 0.13154 -0.08001 0.24771 0.06103 31 10 H 1S -0.17838 0.10808 -0.25044 -0.03103 0.00009 32 11 H 1S -0.25656 0.03840 0.20746 -0.01931 0.09040 33 12 O 1S 0.01704 -0.02839 0.01984 -0.12513 0.22136 34 1PX -0.02628 -0.04996 -0.03853 0.42060 0.07960 35 1PY 0.04987 -0.03385 -0.02351 -0.08979 0.47035 36 1PZ 0.11509 0.14721 -0.01702 -0.27909 0.06444 37 13 S 1S -0.00361 -0.03347 -0.02013 -0.07738 -0.01229 38 1PX -0.01563 -0.05018 -0.02916 0.20610 0.31407 39 1PY -0.03577 0.00322 -0.01830 0.30810 -0.12394 40 1PZ 0.10652 0.12519 0.02459 -0.27361 0.02468 41 1D 0 0.01297 0.00984 0.00221 -0.01956 0.00900 42 1D+1 -0.00109 -0.00386 0.00299 -0.01030 0.02040 43 1D-1 0.00620 0.01343 -0.00594 -0.00224 -0.00241 44 1D+2 0.00130 0.00340 -0.00630 -0.03315 0.04817 45 1D-2 0.00734 -0.00049 -0.00742 0.03787 0.02841 46 14 O 1S -0.03600 0.03204 0.02086 0.06368 -0.31549 47 1PX -0.04659 0.01050 0.00252 0.27863 -0.38456 48 1PY -0.00606 -0.00708 -0.03694 0.20122 0.17810 49 1PZ 0.05934 0.09076 0.04090 -0.17367 -0.19022 50 15 H 1S 0.18784 0.15699 -0.12322 0.08729 0.08496 51 16 H 1S 0.06891 -0.22918 -0.17240 -0.00516 -0.01022 52 17 C 1S 0.07089 -0.06154 0.02578 0.06328 -0.01149 53 1PX 0.25879 0.06940 0.28163 -0.06733 0.09022 54 1PY -0.00763 0.30594 -0.17538 0.00301 -0.04045 55 1PZ 0.12400 0.06829 0.11834 0.26247 0.15583 56 18 H 1S 0.18726 0.13681 0.10474 0.11334 0.08600 57 19 H 1S 0.07758 -0.20235 0.17717 0.01969 0.04168 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51311 -0.49681 1 1 C 1S -0.02332 0.02695 0.03763 -0.05881 0.00801 2 1PX -0.20302 0.22862 0.12253 0.10161 -0.11272 3 1PY 0.01515 0.07472 0.17681 -0.02854 0.30333 4 1PZ -0.07567 0.13371 0.05223 0.03699 0.10511 5 2 C 1S 0.02207 0.06662 0.00117 0.05272 0.06195 6 1PX 0.19070 -0.11510 -0.05732 -0.08160 0.08317 7 1PY -0.00744 0.43538 -0.00569 -0.11333 -0.10032 8 1PZ 0.12517 -0.02582 -0.03866 -0.04608 0.21008 9 3 C 1S 0.02191 0.05036 -0.03271 0.02935 -0.03620 10 1PX -0.19951 -0.19946 0.21620 0.09596 -0.00942 11 1PY -0.03158 -0.01130 -0.16549 0.11223 -0.15912 12 1PZ -0.06471 -0.05142 0.09516 0.05435 0.16816 13 4 C 1S 0.02509 -0.03890 -0.03186 -0.00671 -0.05852 14 1PX -0.20676 0.13896 0.14174 -0.08176 -0.13450 15 1PY -0.06154 0.03758 0.26098 -0.05179 0.17108 16 1PZ -0.04433 0.09128 0.04452 -0.11529 0.11270 17 5 C 1S 0.02202 -0.06570 -0.00338 -0.07176 0.04171 18 1PX 0.15983 -0.05983 -0.04456 0.07654 0.06094 19 1PY 0.09067 0.44765 -0.00645 -0.10642 0.13166 20 1PZ 0.11885 -0.02129 -0.03988 -0.00668 0.19123 21 6 C 1S -0.02296 -0.03169 0.03747 0.05232 0.02149 22 1PX -0.17136 -0.28856 0.16328 -0.09458 -0.01679 23 1PY -0.10716 -0.03476 -0.10610 0.05676 -0.30626 24 1PZ -0.05839 -0.13635 0.06925 -0.07942 0.14963 25 7 H 1S 0.10241 -0.16875 -0.14375 -0.08177 -0.11741 26 8 H 1S 0.05580 -0.28768 -0.01042 0.08340 0.13060 27 9 C 1S -0.02898 -0.02076 -0.01275 -0.02967 -0.03302 28 1PX 0.12102 -0.11884 -0.16009 -0.17492 0.02598 29 1PY 0.07116 -0.04014 -0.19327 0.42929 -0.11921 30 1PZ 0.10513 -0.05700 -0.09981 -0.26519 0.13861 31 10 H 1S 0.04869 0.29749 -0.00165 -0.11612 0.09893 32 11 H 1S 0.09390 0.19810 -0.12680 0.12681 -0.08608 33 12 O 1S -0.16457 0.02512 0.01460 -0.00380 0.05782 34 1PX 0.19834 0.01107 0.20883 0.02431 -0.17635 35 1PY -0.20184 0.03692 0.17311 0.03484 -0.02625 36 1PZ 0.33167 -0.03086 0.28036 -0.05411 -0.05887 37 13 S 1S -0.08461 -0.01278 -0.09968 -0.00940 0.04062 38 1PX -0.06157 0.02729 0.21434 0.00940 -0.10208 39 1PY 0.22071 -0.00731 0.14116 0.03331 -0.15831 40 1PZ 0.34473 0.01219 0.26331 0.04898 -0.03994 41 1D 0 0.02519 0.00338 0.01996 0.01325 -0.00744 42 1D+1 0.00740 0.00589 0.02287 0.00838 -0.00145 43 1D-1 0.03561 -0.00643 0.02980 -0.00829 -0.01527 44 1D+2 -0.04119 0.00034 0.02528 0.00631 -0.00607 45 1D-2 0.03921 0.00125 0.06339 0.01590 -0.05732 46 14 O 1S 0.08890 -0.02425 -0.14029 -0.00534 0.01099 47 1PX 0.13373 -0.03734 -0.13282 -0.00415 -0.10337 48 1PY 0.13590 0.01142 0.36542 0.06510 -0.26200 49 1PZ 0.40528 0.00889 0.15476 0.07316 -0.04532 50 15 H 1S 0.11013 -0.09508 -0.11408 -0.27053 0.09135 51 16 H 1S 0.00426 -0.01016 -0.11656 0.35519 -0.13453 52 17 C 1S -0.04930 0.01753 0.00554 0.03640 -0.03573 53 1PX 0.14354 0.15050 -0.23128 0.02178 -0.04189 54 1PY 0.00274 0.00556 0.08241 0.42866 0.35497 55 1PZ 0.06616 0.12163 -0.08427 0.12039 0.14599 56 18 H 1S 0.08134 0.12168 -0.09432 0.22142 0.17230 57 19 H 1S -0.00234 0.02403 -0.09943 -0.26707 -0.26890 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 1 1 C 1S 0.00769 0.02965 0.00486 0.01692 -0.00621 2 1PX -0.10788 -0.27342 0.08998 -0.02540 0.01671 3 1PY -0.15891 -0.04002 0.02184 0.30214 -0.04344 4 1PZ 0.29496 -0.12311 -0.25725 0.06162 0.02580 5 2 C 1S -0.04255 0.00915 0.00406 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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 C 0.000000 10 H 0.000000 11 H 0.000000 12 O 0.000000 13 S 0.000000 14 O 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.823309 Mulliken charges: 1 1 C -0.055111 2 C -0.259785 3 C 0.204490 4 C -0.142519 5 C -0.069789 6 C -0.221132 7 H 0.141273 8 H 0.160585 9 C -0.089199 10 H 0.143324 11 H 0.154485 12 O -0.638791 13 S 1.198132 14 O -0.633164 15 H 0.147596 16 H 0.147764 17 C -0.543427 18 H 0.178579 19 H 0.176691 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086162 2 C -0.099200 3 C 0.204490 4 C -0.142519 5 C 0.073535 6 C -0.066647 9 C 0.206161 12 O -0.638791 13 S 1.198132 14 O -0.633164 17 C -0.188158 APT charges: 1 1 C 0.118553 2 C -0.407766 3 C 0.488842 4 C -0.430075 5 C 0.039157 6 C -0.438953 7 H 0.172898 8 H 0.183924 9 C 0.039289 10 H 0.161258 11 H 0.201001 12 O -0.536322 13 S 1.399820 14 O -0.835856 15 H 0.129425 16 H 0.185748 17 C -0.885499 18 H 0.186813 19 H 0.227724 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291451 2 C -0.223843 3 C 0.488842 4 C -0.430075 5 C 0.200415 6 C -0.237951 9 C 0.354462 12 O -0.536322 13 S 1.399820 14 O -0.835856 17 C -0.470961 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8201 Y= 0.5583 Z= -0.3804 Tot= 2.8999 N-N= 3.373151207812D+02 E-N=-6.031470255373D+02 KE=-3.430471381279D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168742 -0.903630 2 O -1.101674 -1.079822 3 O -1.080571 -0.893088 4 O -1.018450 -1.014056 5 O -0.992432 -1.003333 6 O -0.905682 -0.908852 7 O -0.848904 -0.859792 8 O -0.775893 -0.777237 9 O -0.747673 -0.660437 10 O -0.716778 -0.679382 11 O -0.636857 -0.621374 12 O -0.613533 -0.578997 13 O -0.593757 -0.609629 14 O -0.561407 -0.453673 15 O -0.544895 -0.420785 16 O -0.540174 -0.425711 17 O -0.531518 -0.525534 18 O -0.518628 -0.427118 19 O -0.513115 -0.530803 20 O -0.496813 -0.469521 21 O -0.481659 -0.445772 22 O -0.457804 -0.442639 23 O -0.443670 -0.332505 24 O -0.436213 -0.436615 25 O -0.427618 -0.277559 26 O -0.401413 -0.384041 27 O -0.380393 -0.366197 28 O -0.343877 -0.288697 29 O -0.312838 -0.335557 30 V -0.038821 -0.289057 31 V -0.013121 -0.177978 32 V 0.022819 -0.163564 33 V 0.030637 -0.238957 34 V 0.040731 -0.195694 35 V 0.088664 -0.205875 36 V 0.100920 -0.068875 37 V 0.138643 -0.214491 38 V 0.140114 -0.210254 39 V 0.156064 -0.225796 40 V 0.165490 -0.197083 41 V 0.179587 -0.216205 42 V 0.185507 -0.207826 43 V 0.189864 -0.214370 44 V 0.203150 -0.217393 45 V 0.205692 -0.239002 46 V 0.209844 -0.244558 47 V 0.210880 -0.255905 48 V 0.212362 -0.238423 49 V 0.219697 -0.221976 50 V 0.221229 -0.212581 51 V 0.222687 -0.224489 52 V 0.234455 -0.256052 53 V 0.279222 -0.063808 54 V 0.288624 -0.119638 55 V 0.294518 -0.095715 56 V 0.299863 -0.102749 57 V 0.331069 -0.035812 Total kinetic energy from orbitals=-3.430471381279D+01 Exact polarizability: 159.960 -11.122 117.257 17.461 0.060 47.189 Approx polarizability: 127.253 -14.940 106.597 18.817 -1.835 37.926 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 --- -351.5129 -1.6382 -0.7416 -0.3988 0.0725 0.4516 Low frequencies --- 1.1991 66.1042 95.9940 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2592940 37.4168146 41.2802957 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 -- -351.5129 66.1042 95.9940 Red. masses -- 7.2538 7.5120 5.8485 Frc consts -- 0.5281 0.0193 0.0318 IR Inten -- 33.3386 3.0365 0.9186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 2 6 0.02 0.02 0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 3 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 4 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 5 6 0.05 -0.01 0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 6 6 0.01 -0.01 0.02 -0.16 0.06 0.21 -0.11 -0.02 0.03 7 1 0.00 0.00 0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 8 1 0.00 0.02 0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 9 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 10 1 0.05 -0.01 0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 11 1 0.00 0.03 0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 12 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 0.18 0.11 0.17 13 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 0.13 0.10 0.00 14 8 -0.02 0.05 0.02 0.12 0.22 0.34 0.09 -0.04 -0.03 15 1 -0.02 -0.04 0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 16 1 0.39 -0.14 -0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 17 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 18 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 19 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 -0.06 -0.07 -0.18 4 5 6 A A A Frequencies -- 107.7632 158.3248 218.2753 Red. masses -- 4.9993 13.1330 5.5484 Frc consts -- 0.0342 0.1940 0.1557 IR Inten -- 3.9402 6.9543 38.8086 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.04 -0.05 0.05 -0.08 -0.02 0.01 -0.06 2 6 -0.13 -0.02 0.16 -0.07 0.05 -0.03 -0.03 -0.05 -0.09 3 6 -0.03 -0.08 0.08 -0.10 0.04 0.05 -0.05 -0.10 0.06 4 6 0.06 -0.06 0.06 -0.11 0.03 0.01 0.09 -0.09 -0.07 5 6 0.17 0.01 -0.11 -0.11 0.04 0.02 0.06 -0.03 0.03 6 6 0.14 0.07 -0.16 -0.09 0.05 -0.04 -0.03 0.02 0.10 7 1 -0.11 0.09 0.08 0.00 0.05 -0.16 -0.01 0.05 -0.16 8 1 -0.27 -0.04 0.32 -0.07 0.05 -0.05 -0.03 -0.06 -0.21 9 6 0.07 -0.10 0.12 -0.07 0.03 -0.05 0.18 -0.11 -0.22 10 1 0.29 0.02 -0.22 -0.12 0.04 0.06 0.09 -0.02 0.07 11 1 0.24 0.12 -0.33 -0.08 0.04 -0.04 -0.08 0.08 0.25 12 8 -0.16 -0.04 -0.10 -0.12 -0.22 0.12 0.04 0.13 -0.09 13 16 -0.03 0.01 -0.06 0.11 -0.14 0.18 -0.01 0.13 0.06 14 8 0.03 0.25 0.04 0.47 0.23 -0.49 -0.04 0.00 -0.08 15 1 0.06 -0.16 0.12 -0.11 0.06 0.00 0.12 -0.06 -0.13 16 1 0.11 -0.09 0.17 -0.04 0.01 -0.13 0.22 -0.13 -0.33 17 6 -0.03 -0.14 0.02 -0.11 0.04 0.13 -0.18 -0.13 0.32 18 1 0.06 -0.17 -0.05 -0.17 0.08 0.15 -0.15 -0.08 0.22 19 1 -0.07 -0.15 -0.02 -0.16 0.04 0.20 -0.18 -0.13 0.37 7 8 9 A A A Frequencies -- 239.2732 291.7951 303.9808 Red. masses -- 3.7027 10.5454 10.8950 Frc consts -- 0.1249 0.5290 0.5932 IR Inten -- 8.2893 42.1401 109.5585 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.15 0.03 -0.01 -0.06 -0.01 -0.02 -0.01 2 6 -0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 -0.02 0.05 3 6 -0.09 0.00 0.13 -0.05 0.02 0.06 0.01 -0.03 -0.03 4 6 -0.08 -0.01 0.12 -0.01 0.02 -0.06 0.04 -0.01 0.02 5 6 -0.12 -0.01 0.19 -0.03 0.00 -0.01 -0.01 -0.03 0.07 6 6 0.03 -0.01 -0.12 -0.05 -0.02 0.06 0.04 -0.02 -0.04 7 1 0.13 -0.01 -0.33 0.10 -0.02 -0.19 -0.02 -0.02 0.00 8 1 -0.22 0.00 0.38 0.04 0.00 -0.05 -0.10 -0.03 0.16 9 6 0.03 -0.02 -0.14 0.07 -0.05 -0.06 -0.05 0.07 -0.01 10 1 -0.24 -0.01 0.42 -0.07 0.00 0.03 -0.05 -0.03 0.16 11 1 0.10 0.00 -0.25 -0.12 -0.03 0.18 0.08 0.00 -0.11 12 8 0.05 0.03 -0.01 0.26 0.00 0.39 0.47 0.19 -0.20 13 16 0.08 0.04 -0.04 -0.08 -0.16 -0.30 -0.25 -0.13 0.20 14 8 0.02 -0.06 0.03 0.00 0.31 0.11 0.01 0.22 -0.09 15 1 0.06 0.05 -0.14 -0.05 -0.10 0.09 0.14 0.14 -0.24 16 1 0.06 -0.05 -0.28 0.23 -0.06 -0.18 -0.19 0.07 0.04 17 6 0.00 0.00 -0.08 -0.09 0.06 0.19 0.05 -0.12 -0.18 18 1 0.06 -0.04 -0.11 -0.02 0.23 -0.03 0.02 -0.30 0.02 19 1 0.00 0.00 -0.16 -0.11 0.08 0.43 -0.03 -0.15 -0.34 10 11 12 A A A Frequencies -- 348.0435 419.6452 436.5492 Red. masses -- 2.7376 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2897 IR Inten -- 15.5931 4.4515 8.3230 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 0.07 -0.09 -0.06 -0.08 -0.05 0.15 2 6 0.03 0.03 0.00 0.03 0.04 0.07 0.08 0.02 -0.13 3 6 0.05 0.01 0.04 -0.06 0.15 0.03 -0.03 0.07 -0.01 4 6 0.06 0.02 0.02 0.00 0.15 -0.06 -0.08 0.07 0.14 5 6 0.04 -0.01 0.00 -0.04 0.01 -0.08 -0.06 -0.01 0.05 6 6 0.02 0.01 0.03 -0.03 -0.10 0.08 0.07 -0.05 -0.12 7 1 0.04 0.00 0.00 0.20 -0.14 -0.22 -0.21 -0.07 0.48 8 1 0.04 0.03 -0.03 0.12 0.06 0.14 0.23 0.04 -0.29 9 6 -0.10 0.21 -0.11 0.13 -0.01 0.09 0.09 -0.01 -0.03 10 1 0.05 -0.01 -0.03 -0.13 -0.02 -0.16 -0.08 -0.02 -0.02 11 1 0.01 0.01 0.05 -0.14 -0.16 0.24 0.24 -0.07 -0.47 12 8 -0.05 -0.04 0.09 -0.01 0.00 -0.03 0.02 0.01 0.00 13 16 0.00 0.01 -0.02 0.00 0.01 0.01 0.01 0.00 -0.01 14 8 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 15 1 -0.06 0.48 -0.10 0.04 -0.28 0.13 0.11 -0.08 -0.06 16 1 -0.29 0.14 -0.30 0.36 0.04 0.22 0.20 -0.02 -0.09 17 6 -0.03 -0.24 -0.01 -0.11 -0.08 -0.06 -0.08 -0.03 0.02 18 1 0.14 -0.46 0.00 0.06 -0.31 -0.04 -0.08 -0.15 0.11 19 1 -0.21 -0.29 -0.20 -0.34 -0.14 -0.22 -0.13 -0.04 -0.13 13 14 15 A A A Frequencies -- 448.2559 489.3903 558.2130 Red. masses -- 2.8237 4.8022 6.7801 Frc consts -- 0.3343 0.6776 1.2448 IR Inten -- 7.6072 0.5118 1.3801 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 0.16 0.08 -0.25 -0.04 -0.13 2 6 0.02 0.02 -0.06 0.13 0.14 0.06 -0.12 0.33 -0.05 3 6 -0.09 -0.02 0.22 0.18 0.02 0.08 0.15 0.05 0.05 4 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 0.16 0.02 0.06 5 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 0.03 -0.35 0.02 6 6 -0.07 0.01 0.08 -0.17 0.08 -0.11 -0.24 -0.08 -0.12 7 1 0.11 0.02 -0.24 0.18 0.03 0.17 -0.10 -0.22 -0.05 8 1 0.16 0.01 -0.39 0.03 0.11 0.03 -0.13 0.31 0.00 9 6 -0.03 -0.03 -0.02 -0.07 -0.20 -0.04 0.12 0.08 0.09 10 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 0.01 -0.33 0.05 11 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 -0.18 0.17 -0.07 12 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 0.01 -0.01 13 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 14 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 15 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 0.14 0.10 0.08 16 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 0.07 0.09 0.12 17 6 0.05 0.04 -0.07 0.14 -0.15 0.09 0.15 0.00 0.09 18 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 0.15 -0.01 0.10 19 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 0.13 0.00 0.11 16 17 18 A A A Frequencies -- 707.5299 712.6755 747.4719 Red. masses -- 1.4193 1.7303 1.1259 Frc consts -- 0.4186 0.5178 0.3706 IR Inten -- 21.3655 0.6917 7.5400 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 -0.03 0.00 0.05 0.00 0.00 0.01 2 6 -0.01 0.00 0.03 0.00 -0.01 0.00 0.00 0.01 0.01 3 6 0.05 0.01 -0.09 -0.07 -0.01 0.16 0.03 0.00 -0.05 4 6 -0.05 0.01 0.11 0.07 0.00 -0.13 -0.02 0.01 0.05 5 6 -0.01 0.00 -0.02 -0.02 0.00 0.03 -0.01 0.00 0.01 6 6 -0.03 0.00 0.04 0.01 0.00 -0.03 -0.01 0.00 0.01 7 1 0.08 -0.01 -0.14 0.06 0.01 -0.12 0.05 0.00 -0.09 8 1 -0.05 0.01 0.12 0.23 -0.01 -0.49 0.04 0.01 -0.08 9 6 0.03 -0.02 -0.07 0.01 0.01 -0.02 0.00 0.00 0.01 10 1 0.17 0.00 -0.37 -0.04 0.00 0.09 0.05 0.00 -0.10 11 1 0.02 -0.01 -0.08 0.10 0.00 -0.21 0.05 -0.01 -0.10 12 8 -0.01 0.00 0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 13 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.41 -0.08 -0.52 0.20 -0.09 -0.27 -0.13 0.04 0.18 16 1 -0.31 0.08 0.43 -0.23 0.11 0.45 0.15 -0.05 -0.24 17 6 -0.01 -0.01 0.01 0.02 0.01 -0.05 0.00 -0.04 -0.04 18 1 -0.02 0.03 -0.01 0.23 0.07 -0.29 0.29 0.19 -0.47 19 1 -0.05 -0.02 0.14 -0.10 -0.02 0.15 -0.28 -0.09 0.62 19 20 21 A A A Frequencies -- 813.7896 822.3762 855.4588 Red. masses -- 1.2854 5.2320 2.8851 Frc consts -- 0.5015 2.0848 1.2439 IR Inten -- 51.7290 5.3798 28.5616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 0.04 0.04 0.02 2 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 0.06 0.14 0.04 3 6 0.03 0.00 -0.05 0.09 0.04 0.07 -0.07 0.11 -0.04 4 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 -0.01 -0.13 -0.02 5 6 -0.03 0.02 0.06 0.03 0.22 -0.01 0.11 -0.10 0.05 6 6 0.00 -0.01 0.07 0.29 -0.09 0.12 0.05 -0.01 0.02 7 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 0.12 -0.05 0.04 8 1 0.11 0.01 -0.21 0.00 0.21 0.10 0.17 0.16 0.04 9 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 -0.07 -0.12 -0.01 10 1 0.14 0.01 -0.29 -0.14 0.17 0.01 0.18 -0.08 0.14 11 1 0.30 0.00 -0.53 0.19 0.03 0.31 0.08 0.11 0.05 12 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.12 -0.03 13 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 14 8 0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.04 0.02 15 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 -0.13 0.14 0.11 16 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 -0.50 -0.13 0.03 17 6 0.01 -0.01 0.03 0.14 -0.01 0.06 -0.11 0.09 -0.04 18 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 -0.10 -0.18 0.15 19 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 -0.56 -0.04 0.05 22 23 24 A A A Frequencies -- 893.3814 897.8451 945.4740 Red. masses -- 4.4447 1.6020 1.5383 Frc consts -- 2.0901 0.7609 0.8102 IR Inten -- 84.2179 16.4763 6.3028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.03 0.00 -0.07 0.03 0.02 -0.01 2 6 -0.06 -0.12 0.03 0.04 -0.04 -0.11 0.02 0.10 0.03 3 6 0.02 -0.05 0.00 -0.04 -0.01 0.08 -0.03 -0.02 0.02 4 6 -0.04 0.06 0.05 0.03 0.00 -0.06 -0.02 0.00 -0.01 5 6 -0.06 0.09 -0.07 -0.04 0.00 0.07 0.03 -0.04 0.05 6 6 -0.01 0.00 -0.07 -0.04 0.00 0.06 0.04 -0.02 0.00 7 1 -0.08 0.06 -0.08 -0.20 0.03 0.33 0.02 -0.06 0.18 8 1 0.03 -0.13 -0.33 -0.31 -0.04 0.53 0.08 0.09 -0.02 9 6 0.06 0.11 0.02 0.00 0.03 0.00 -0.06 0.04 -0.06 10 1 -0.25 0.07 0.10 0.22 0.00 -0.42 0.10 -0.04 -0.12 11 1 -0.21 -0.10 0.26 0.16 0.01 -0.32 0.01 0.03 0.11 12 8 -0.10 0.29 -0.03 -0.02 0.05 -0.01 -0.01 0.02 0.00 13 16 -0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 14 8 0.19 -0.09 0.06 0.04 -0.02 0.01 0.01 -0.01 0.00 15 1 -0.05 0.10 0.16 -0.08 -0.04 0.08 -0.17 -0.38 0.02 16 1 -0.05 0.17 0.30 0.03 0.06 0.10 0.23 0.12 0.20 17 6 0.10 -0.07 0.04 0.02 0.01 0.00 -0.05 -0.11 -0.05 18 1 -0.14 -0.12 0.31 0.15 -0.07 -0.06 -0.46 0.40 -0.05 19 1 0.03 -0.09 0.35 -0.10 -0.02 0.02 0.42 0.05 0.18 25 26 27 A A A Frequencies -- 955.6350 962.5805 985.6929 Red. masses -- 1.5445 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0100 1.4704 3.7749 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 2 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 3 6 -0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 5 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 6 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 7 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 -0.30 0.01 0.57 8 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 9 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 10 1 -0.21 0.06 0.16 -0.23 -0.03 0.55 -0.13 -0.01 0.28 11 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 12 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 13 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 15 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 16 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 0.04 0.01 0.01 17 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 0.01 0.00 18 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 19 1 0.30 0.04 0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 28 29 30 A A A Frequencies -- 1040.5422 1058.0215 1106.3671 Red. masses -- 1.3832 1.2669 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.5298 19.8474 4.0104 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 0.04 0.16 0.02 2 6 -0.01 0.01 0.02 0.00 0.00 0.00 -0.03 0.06 -0.01 3 6 0.02 0.00 -0.04 0.00 0.00 0.01 -0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 0.01 0.00 -0.04 -0.02 0.03 -0.01 5 6 0.01 -0.01 0.01 0.01 -0.02 0.01 -0.01 -0.06 0.00 6 6 0.00 0.01 0.00 0.01 0.00 0.00 0.10 -0.13 0.05 7 1 0.01 -0.02 0.03 0.00 0.01 0.00 -0.07 0.29 -0.03 8 1 0.07 0.02 -0.07 -0.01 0.00 -0.01 -0.53 -0.07 -0.28 9 6 -0.01 -0.02 0.01 -0.08 0.01 0.09 0.01 -0.01 0.01 10 1 0.04 -0.01 -0.01 0.03 -0.01 -0.02 -0.49 -0.18 -0.27 11 1 0.01 0.02 0.00 0.01 0.04 0.02 0.04 -0.34 0.02 12 8 -0.03 0.05 0.01 -0.02 0.03 0.02 0.00 0.00 0.00 13 16 -0.03 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 14 8 0.07 -0.03 0.02 0.04 -0.02 0.01 -0.01 0.00 0.00 15 1 0.07 -0.02 -0.10 0.43 -0.16 -0.56 0.02 0.05 0.01 16 1 0.06 -0.04 -0.11 0.38 -0.10 -0.47 -0.05 -0.02 -0.02 17 6 -0.08 -0.01 0.09 0.02 0.01 -0.03 0.00 0.02 0.01 18 1 0.43 0.20 -0.55 -0.11 -0.06 0.15 0.06 -0.02 -0.02 19 1 0.31 0.08 -0.54 -0.11 -0.02 0.13 -0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1166.9194 1178.5532 1194.4464 Red. masses -- 1.3699 11.5583 1.0587 Frc consts -- 1.0991 9.4590 0.8900 IR Inten -- 11.9749 266.7418 1.8177 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 -0.01 -0.04 -0.01 4 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 -0.03 0.03 -0.01 5 6 0.01 -0.07 0.01 0.00 0.04 0.00 0.01 0.01 0.01 6 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 0.36 -0.48 0.18 8 1 0.29 0.02 0.15 -0.11 -0.02 -0.06 -0.24 -0.08 -0.12 9 6 0.00 -0.05 0.01 -0.04 0.05 0.06 0.01 0.00 0.00 10 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 -0.27 -0.05 -0.14 11 1 0.13 0.53 0.07 -0.05 -0.21 -0.02 0.14 0.63 0.08 12 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 13 16 0.01 -0.01 0.00 0.29 -0.24 0.07 0.00 0.00 0.00 14 8 -0.02 0.01 -0.01 -0.47 0.18 -0.16 0.00 0.00 0.00 15 1 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 0.04 0.01 16 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 -0.03 0.00 -0.01 17 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 18 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 0.03 -0.03 0.01 19 1 0.18 0.01 0.07 -0.03 -0.01 -0.25 -0.02 -0.01 0.00 34 35 36 A A A Frequencies -- 1271.4424 1301.9253 1322.5853 Red. masses -- 1.3234 1.1476 1.2029 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0053 27.1071 23.0312 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 -0.04 0.00 0.02 0.02 0.01 2 6 -0.01 0.03 -0.01 0.03 0.02 0.01 0.02 0.04 0.01 3 6 -0.04 -0.10 -0.03 0.05 -0.03 0.02 -0.03 -0.06 -0.02 4 6 0.06 -0.07 0.04 0.03 -0.04 0.02 -0.04 -0.03 -0.02 5 6 0.00 0.03 0.00 -0.03 0.03 -0.02 -0.04 0.00 -0.02 6 6 -0.01 0.02 0.00 -0.01 0.00 -0.01 0.01 -0.06 0.01 7 1 0.05 -0.05 0.03 -0.13 0.15 -0.06 -0.08 0.14 -0.04 8 1 0.60 0.19 0.30 -0.06 -0.01 -0.03 0.07 0.05 0.04 9 6 -0.01 0.03 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 10 1 -0.57 -0.11 -0.29 -0.12 0.00 -0.06 0.21 0.05 0.11 11 1 -0.03 -0.08 -0.02 0.02 0.16 0.01 0.08 0.23 0.04 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.08 -0.01 0.01 0.09 0.01 0.12 0.61 -0.01 16 1 0.10 0.04 0.03 0.15 0.04 0.09 0.52 0.14 0.33 17 6 -0.01 0.03 0.00 0.03 0.00 0.01 -0.02 0.02 0.00 18 1 0.11 -0.13 0.01 -0.33 0.51 -0.10 0.11 -0.16 0.02 19 1 -0.05 0.01 0.00 -0.57 -0.16 -0.36 0.10 0.04 0.07 37 38 39 A A A Frequencies -- 1359.6734 1382.1754 1448.0892 Red. masses -- 1.9048 1.9546 6.5212 Frc consts -- 2.0747 2.2001 8.0569 IR Inten -- 7.2017 14.5240 16.7521 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 -0.01 0.14 -0.01 0.00 0.19 0.00 2 6 -0.08 -0.09 -0.04 -0.06 -0.01 -0.03 -0.18 -0.15 -0.09 3 6 0.04 0.09 0.03 -0.04 -0.09 -0.02 0.11 0.35 0.06 4 6 -0.08 0.06 -0.05 -0.07 0.07 -0.03 0.25 -0.28 0.12 5 6 0.10 -0.06 0.05 -0.05 -0.02 -0.03 -0.22 0.06 -0.12 6 6 0.03 0.07 0.01 0.04 -0.14 0.02 0.07 -0.18 0.03 7 1 0.28 -0.36 0.14 0.14 -0.09 0.07 0.29 -0.25 0.14 8 1 0.21 0.01 0.11 0.45 0.13 0.22 0.07 -0.02 0.04 9 6 -0.04 -0.07 -0.01 0.06 0.05 0.03 -0.05 0.01 -0.02 10 1 -0.13 -0.09 -0.06 0.48 0.10 0.25 0.02 0.05 0.02 11 1 -0.08 -0.42 -0.04 0.09 0.15 0.05 0.15 0.39 0.08 12 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.06 0.45 -0.02 0.01 -0.20 0.02 -0.02 -0.12 -0.02 16 1 0.27 0.03 0.20 -0.29 -0.03 -0.17 0.22 0.02 0.09 17 6 0.06 -0.04 0.02 0.08 -0.02 0.04 -0.05 -0.02 -0.03 18 1 -0.13 0.23 -0.02 -0.04 0.17 -0.03 -0.06 0.04 0.00 19 1 -0.11 -0.07 -0.09 -0.24 -0.10 -0.15 0.22 0.09 0.10 40 41 42 A A A Frequencies -- 1572.7438 1651.1071 1658.8201 Red. masses -- 8.3364 9.6259 9.8552 Frc consts -- 12.1491 15.4612 15.9777 IR Inten -- 140.3274 98.4236 18.0755 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.05 -0.05 0.00 -0.02 0.35 -0.24 0.17 2 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 3 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 4 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 5 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 6 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 7 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 8 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.03 9 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 10 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 11 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 12 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 13 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 1 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 16 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 17 6 -0.20 0.14 -0.14 -0.32 0.12 -0.14 0.18 -0.06 0.08 18 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 19 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 43 44 45 A A A Frequencies -- 1734.2779 2707.7565 2709.9295 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0372 4.7355 4.7331 IR Inten -- 48.6760 34.7935 63.6272 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.27 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 8 1 0.04 0.18 0.02 0.00 0.01 0.00 -0.01 0.05 -0.01 9 6 0.01 0.02 0.01 -0.05 0.05 -0.05 0.01 -0.01 0.01 10 1 -0.11 0.14 -0.05 -0.01 0.05 0.00 0.00 0.00 0.00 11 1 -0.09 0.25 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.01 -0.01 0.59 -0.08 0.49 -0.08 0.01 -0.07 16 1 -0.01 0.02 0.00 0.03 -0.59 0.14 0.00 0.09 -0.02 17 6 -0.02 0.01 -0.01 0.00 0.01 0.01 0.03 0.07 0.04 18 1 -0.02 0.01 0.01 -0.07 -0.06 -0.07 -0.49 -0.40 -0.53 19 1 0.00 0.02 0.00 0.02 -0.08 0.00 0.16 -0.52 0.03 46 47 48 A A A Frequencies -- 2743.8976 2746.8371 2756.4947 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5767 50.2001 71.8693 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 2 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 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 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 7 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 8 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 11 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 16 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 19 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 49 50 51 A A A Frequencies -- 2761.2285 2765.5653 2776.0087 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7464 4.8425 4.7895 IR Inten -- 225.1450 209.4365 111.9710 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 0.01 0.01 0.00 2 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 0.01 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 0.00 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 6 6 -0.01 0.00 -0.01 -0.05 0.01 -0.03 0.01 0.00 0.00 7 1 0.13 0.13 0.07 0.22 0.21 0.11 -0.08 -0.08 -0.04 8 1 -0.04 0.19 -0.02 -0.05 0.25 -0.03 0.04 -0.17 0.02 9 6 -0.03 -0.05 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 10 1 0.01 -0.04 0.00 0.05 -0.30 0.03 -0.01 0.08 -0.01 11 1 0.18 -0.05 0.09 0.65 -0.19 0.33 -0.11 0.03 -0.05 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.44 -0.10 0.37 -0.13 0.03 -0.11 0.10 -0.02 0.09 16 1 -0.07 0.69 -0.19 0.02 -0.21 0.06 -0.02 0.17 -0.05 17 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.04 0.04 -0.03 18 1 -0.03 -0.03 -0.04 0.09 0.09 0.10 0.29 0.28 0.33 19 1 -0.03 0.11 0.00 0.06 -0.23 0.00 0.19 -0.76 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.310702612.332793048.83876 X 0.99981 0.00227 0.01922 Y -0.00237 0.99999 0.00493 Z -0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01128 0.69085 0.59194 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.5 (Joules/Mol) 82.76781 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.11 138.11 155.05 227.79 314.05 (Kelvin) 344.26 419.83 437.36 500.76 603.78 628.10 644.94 704.12 803.14 1017.98 1025.38 1075.44 1170.86 1183.21 1230.81 1285.37 1291.80 1360.32 1374.94 1384.94 1418.19 1497.11 1522.26 1591.81 1678.93 1695.67 1718.54 1829.32 1873.18 1902.90 1956.26 1988.64 2083.47 2262.82 2375.57 2386.67 2495.24 3895.85 3898.98 3947.85 3952.08 3965.98 3972.79 3979.03 3994.05 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095804 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138399 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.224 99.480 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.867 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.464 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.857253D-44 -44.066891 -101.467766 Total V=0 0.400187D+17 16.602263 38.228123 Vib (Bot) 0.104639D-57 -57.980304 -133.504584 Vib (Bot) 1 0.312157D+01 0.494373 1.138337 Vib (Bot) 2 0.213954D+01 0.330321 0.760593 Vib (Bot) 3 0.190147D+01 0.279089 0.642626 Vib (Bot) 4 0.127756D+01 0.106381 0.244951 Vib (Bot) 5 0.906865D+00 -0.042457 -0.097762 Vib (Bot) 6 0.819756D+00 -0.086315 -0.198748 Vib (Bot) 7 0.654726D+00 -0.183941 -0.423539 Vib (Bot) 8 0.624212D+00 -0.204668 -0.471265 Vib (Bot) 9 0.530777D+00 -0.275088 -0.633414 Vib (Bot) 10 0.418537D+00 -0.378266 -0.870990 Vib (Bot) 11 0.397080D+00 -0.401122 -0.923617 Vib (Bot) 12 0.383107D+00 -0.416680 -0.959442 Vib (Bot) 13 0.338981D+00 -0.469824 -1.081810 Vib (Bot) 14 0.278913D+00 -0.554531 -1.276855 Vib (V=0) 0.488483D+03 2.688849 6.191305 Vib (V=0) 1 0.366136D+01 0.563643 1.297835 Vib (V=0) 2 0.269719D+01 0.430912 0.992211 Vib (V=0) 3 0.246611D+01 0.392012 0.902641 Vib (V=0) 4 0.187192D+01 0.272287 0.626963 Vib (V=0) 5 0.153557D+01 0.186269 0.428901 Vib (V=0) 6 0.146021D+01 0.164415 0.378579 Vib (V=0) 7 0.132381D+01 0.121826 0.280515 Vib (V=0) 8 0.129978D+01 0.113868 0.262192 Vib (V=0) 9 0.122919D+01 0.089620 0.206359 Vib (V=0) 10 0.115205D+01 0.061472 0.141546 Vib (V=0) 11 0.113849D+01 0.056330 0.129705 Vib (V=0) 12 0.112990D+01 0.053039 0.122127 Vib (V=0) 13 0.110408D+01 0.042999 0.099009 Vib (V=0) 14 0.107253D+01 0.030410 0.070022 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956972D+06 5.980899 13.771530 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000264 0.000000558 -0.000000440 2 6 0.000000669 0.000000045 0.000000104 3 6 -0.000001238 0.000000849 -0.000001618 4 6 -0.000003267 -0.000002921 0.000001345 5 6 0.000000818 0.000000106 0.000000607 6 6 -0.000000206 -0.000000763 -0.000000202 7 1 -0.000000022 0.000000023 0.000000025 8 1 -0.000000164 0.000000004 0.000000392 9 6 0.000002430 0.000002249 0.000000643 10 1 -0.000000068 -0.000000012 0.000000227 11 1 0.000000018 -0.000000031 -0.000000020 12 8 0.000000540 0.000003035 0.000000519 13 16 0.000000631 -0.000003595 -0.000000924 14 8 -0.000000033 -0.000000048 0.000000286 15 1 -0.000000112 -0.000000438 0.000000174 16 1 -0.000000775 0.000000484 -0.000001242 17 6 0.000001648 0.000000599 0.000000462 18 1 -0.000000546 -0.000000218 0.000000269 19 1 -0.000000059 0.000000074 -0.000000608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003595 RMS 0.000001116 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003651 RMS 0.000000694 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 --- -0.04912 0.00557 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04257 Eigenvalues --- 0.04717 0.06361 0.07157 0.08028 0.08477 Eigenvalues --- 0.10303 0.10760 0.10943 0.11130 0.11242 Eigenvalues --- 0.11379 0.14278 0.14804 0.14990 0.16466 Eigenvalues --- 0.20324 0.24758 0.26095 0.26240 0.26409 Eigenvalues --- 0.26900 0.27406 0.27553 0.27990 0.28044 Eigenvalues --- 0.31124 0.40350 0.41657 0.43523 0.45662 Eigenvalues --- 0.49731 0.64045 0.64519 0.67274 0.71105 Eigenvalues --- 0.96909 Eigenvectors required to have negative eigenvalues: R13 D19 D17 D26 R16 1 0.74604 -0.32289 -0.27506 0.21029 -0.16776 D29 A26 R7 R6 R9 1 0.16636 0.15391 -0.12886 0.11364 -0.11281 Angle between quadratic step and forces= 65.36 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76110 0.00000 0.00000 0.00000 0.00000 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75785 0.00000 0.00000 0.00000 0.00000 2.75785 R7 2.59240 0.00000 0.00000 0.00000 0.00000 2.59240 R8 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R9 2.58992 0.00000 0.00000 0.00000 0.00000 2.58993 R10 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 3.92597 0.00000 0.00000 0.00005 0.00005 3.92602 R14 2.04831 0.00000 0.00000 0.00000 0.00000 2.04830 R15 2.04804 0.00000 0.00000 0.00000 0.00000 2.04805 R16 2.74752 0.00000 0.00000 0.00001 0.00001 2.74753 R17 2.69828 0.00000 0.00000 0.00000 0.00000 2.69828 R18 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R19 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10303 0.00000 0.00000 0.00000 0.00000 2.10303 A9 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11015 0.00000 0.00000 0.00000 0.00000 2.11016 A12 2.10299 0.00000 0.00000 -0.00001 -0.00001 2.10299 A13 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 1.67302 0.00000 0.00000 0.00003 0.00003 1.67305 A20 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A21 2.13123 0.00000 0.00000 -0.00001 -0.00001 2.13122 A22 1.43293 0.00000 0.00000 -0.00004 -0.00004 1.43289 A23 1.72903 0.00000 0.00000 0.00000 0.00000 1.72903 A24 1.97821 0.00000 0.00000 0.00001 0.00001 1.97823 A25 2.12823 0.00000 0.00000 0.00000 0.00000 2.12823 A26 2.24697 0.00000 0.00000 -0.00001 -0.00001 2.24697 A27 2.14665 0.00000 0.00000 0.00000 0.00000 2.14664 A28 2.12639 0.00000 0.00000 0.00000 0.00000 2.12638 A29 1.94797 0.00000 0.00000 0.00001 0.00001 1.94797 D1 0.02014 0.00000 0.00000 -0.00001 -0.00001 0.02013 D2 3.14136 0.00000 0.00000 -0.00002 -0.00002 3.14134 D3 -3.12233 0.00000 0.00000 0.00000 0.00000 -3.12234 D4 -0.00112 0.00000 0.00000 -0.00001 -0.00001 -0.00113 D5 -0.00485 0.00000 0.00000 0.00001 0.00001 -0.00484 D6 3.13480 0.00000 0.00000 0.00001 0.00001 3.13481 D7 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D8 -0.00595 0.00000 0.00000 0.00000 0.00000 -0.00595 D9 -0.01005 0.00000 0.00000 0.00000 0.00000 -0.01004 D10 -3.02983 0.00000 0.00000 0.00000 0.00000 -3.02983 D11 -3.13212 0.00000 0.00000 0.00001 0.00001 -3.13211 D12 0.13129 0.00000 0.00000 0.00001 0.00001 0.13130 D13 -0.01408 0.00000 0.00000 0.00001 0.00001 -0.01407 D14 -3.02252 0.00000 0.00000 0.00003 0.00003 -3.02249 D15 3.00425 0.00000 0.00000 0.00002 0.00002 3.00427 D16 -0.00419 0.00000 0.00000 0.00003 0.00003 -0.00415 D17 -2.77227 0.00000 0.00000 0.00001 0.00001 -2.77225 D18 -0.03359 0.00000 0.00000 0.00000 0.00000 -0.03359 D19 0.49621 0.00000 0.00000 0.00001 0.00001 0.49622 D20 -3.04830 0.00000 0.00000 0.00000 0.00000 -3.04830 D21 0.02955 0.00000 0.00000 -0.00002 -0.00002 0.02953 D22 -3.12320 0.00000 0.00000 -0.00002 -0.00002 -3.12322 D23 3.03856 0.00000 0.00000 -0.00004 -0.00004 3.03852 D24 -0.11419 0.00000 0.00000 -0.00004 -0.00004 -0.11423 D25 1.07894 0.00000 0.00000 -0.00005 -0.00005 1.07889 D26 -0.39426 0.00000 0.00000 -0.00002 -0.00002 -0.39428 D27 2.90384 0.00000 0.00000 -0.00004 -0.00004 2.90380 D28 -1.92639 0.00000 0.00000 -0.00004 -0.00004 -1.92643 D29 2.88359 0.00000 0.00000 -0.00001 -0.00001 2.88359 D30 -0.10149 0.00000 0.00000 -0.00002 -0.00002 -0.10151 D31 -0.02044 0.00000 0.00000 0.00001 0.00001 -0.02043 D32 3.12318 0.00000 0.00000 0.00001 0.00001 3.12319 D33 3.13279 0.00000 0.00000 0.00001 0.00001 3.13280 D34 -0.00678 0.00000 0.00000 0.00001 0.00001 -0.00677 D35 -0.98853 0.00000 0.00000 0.00007 0.00007 -0.98845 D36 1.16874 0.00000 0.00000 0.00007 0.00007 1.16881 D37 3.13253 0.00000 0.00000 0.00008 0.00008 3.13261 D38 -1.82037 0.00000 0.00000 -0.00004 -0.00004 -1.82042 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000127 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-2.620691D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,11) 1.0877 -DE/DX = 0.0 ! ! R13 R(9,12) 2.0775 -DE/DX = 0.0 ! ! R14 R(9,15) 1.0839 -DE/DX = 0.0 ! ! R15 R(9,16) 1.0838 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4539 -DE/DX = 0.0 ! ! R17 R(13,14) 1.4279 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0851 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0826 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8245 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5297 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6458 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6095 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3787 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0022 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5121 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.4946 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.6115 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1582 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.9029 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.4926 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,10) 116.999 -DE/DX = 0.0 ! ! A15 A(6,5,10) 121.3093 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1831 -DE/DX = 0.0 ! ! A17 A(1,6,11) 117.9391 -DE/DX = 0.0 ! ! A18 A(5,6,11) 121.8777 -DE/DX = 0.0 ! ! A19 A(4,9,12) 95.857 -DE/DX = 0.0 ! ! A20 A(4,9,15) 124.0098 -DE/DX = 0.0 ! ! A21 A(4,9,16) 122.1104 -DE/DX = 0.0 ! ! A22 A(12,9,15) 82.1007 -DE/DX = 0.0 ! ! A23 A(12,9,16) 99.0659 -DE/DX = 0.0 ! ! A24 A(15,9,16) 113.3432 -DE/DX = 0.0 ! ! A25 A(9,12,13) 121.9387 -DE/DX = 0.0 ! ! A26 A(12,13,14) 128.7421 -DE/DX = 0.0 ! ! A27 A(3,17,18) 122.9938 -DE/DX = 0.0 ! ! A28 A(3,17,19) 121.833 -DE/DX = 0.0 ! ! A29 A(18,17,19) 111.6104 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1539 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9864 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.8965 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.064 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2778 -DE/DX = 0.0 ! ! D6 D(2,1,6,11) 179.6106 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.7707 -DE/DX = 0.0 ! ! D8 D(7,1,6,11) -0.3408 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5757 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -173.5963 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.457 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 7.5223 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8069 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -173.1777 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 172.1309 -DE/DX = 0.0 ! ! D16 D(17,3,4,9) -0.2399 -DE/DX = 0.0 ! ! D17 D(2,3,17,18) -158.8392 -DE/DX = 0.0 ! ! D18 D(2,3,17,19) -1.9247 -DE/DX = 0.0 ! ! D19 D(4,3,17,18) 28.4309 -DE/DX = 0.0 ! ! D20 D(4,3,17,19) -174.6546 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6932 -DE/DX = 0.0 ! ! D22 D(3,4,5,10) -178.946 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 174.0965 -DE/DX = 0.0 ! ! D24 D(9,4,5,10) -6.5427 -DE/DX = 0.0 ! ! D25 D(3,4,9,12) 61.8188 -DE/DX = 0.0 ! ! D26 D(3,4,9,15) -22.5892 -DE/DX = 0.0 ! ! D27 D(3,4,9,16) 166.378 -DE/DX = 0.0 ! ! D28 D(5,4,9,12) -110.3742 -DE/DX = 0.0 ! ! D29 D(5,4,9,15) 165.2178 -DE/DX = 0.0 ! ! D30 D(5,4,9,16) -5.815 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.171 -DE/DX = 0.0 ! ! D32 D(4,5,6,11) 178.9451 -DE/DX = 0.0 ! ! D33 D(10,5,6,1) 179.4956 -DE/DX = 0.0 ! ! D34 D(10,5,6,11) -0.3883 -DE/DX = 0.0 ! ! D35 D(4,9,12,13) -56.6384 -DE/DX = 0.0 ! ! D36 D(15,9,12,13) 66.9638 -DE/DX = 0.0 ! ! D37 D(16,9,12,13) 179.4806 -DE/DX = 0.0 ! ! D38 D(9,12,13,14) -104.2997 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RPM6|ZDO|C8H8O2S1|MMN115|16-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||e xercise3_dielsalder_exo_TS_opt_TSbarny_pm6_trial1||0,1|C,-2.2845405061 ,1.6258814543,-0.0044256796|C,-1.1386572807,1.1838300759,0.5661421122| C,-0.1451747247,2.109428104,1.1056818035|C,-0.4251847056,3.5375679383, 0.9968873771|C,-1.6632909678,3.9485352753,0.3441666192|C,-2.5557653531 ,3.0433385138,-0.1226189576|H,-3.0330156859,0.9337193766,-0.3906236379 |H,-0.9255345779,0.1197511192,0.6599009465|C,0.515970603,4.46843085,1. 3519518019|H,-1.8451181772,5.0204066127,0.2574262344|H,-3.4876627568,3 .3462531653,-0.5946733325|O,1.9267352571,3.8929214184,-0.0603788004|S, 2.4318779213,2.5314734825,-0.1324293652|O,3.6949490692,2.0230738141,0. 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IT ENABLES YOU TO RECOGNIZE A MISTAKE WHEN YOU MAKE IT AGAIN. - BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 13:04:05 2017.