Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8812. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\endoInitial product T S optimisation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.74036 -0.2649 0.8062 C 1.84098 -1.23046 0.49519 C 0.71333 -0.96757 -0.38526 C 0.53328 0.38395 -0.89318 C 1.52566 1.38533 -0.5115 C 2.57588 1.07485 0.28636 H 3.59455 -0.46199 1.44938 H 1.94139 -2.24327 0.88613 H 1.38721 2.39333 -0.89997 H 3.32075 1.82101 0.56271 O -1.80727 1.33401 1.24702 O -1.75853 -1.13279 0.35151 S -2.0688 0.29112 0.31616 C -0.24749 -1.93366 -0.59982 H -0.23609 -2.87762 -0.0655 H -0.92208 -1.92177 -1.45127 C -0.59429 0.7513 -1.58556 H -0.7755 1.77716 -1.86999 H -1.20924 0.05238 -2.13299 Add virtual bond connecting atoms C14 and O12 Dist= 3.70D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3557 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4464 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0873 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4546 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0903 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.455 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.3793 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,17) 1.3732 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.355 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0891 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.4222 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4578 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.9569 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0848 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0864 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0799 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.08 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1194 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.8565 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.023 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6294 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.216 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.1499 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.3662 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.5029 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 120.67 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.4872 calculate D2E/DX2 analytically ! ! A11 A(3,4,17) 121.7428 calculate D2E/DX2 analytically ! ! A12 A(5,4,17) 120.4141 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.5606 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.063 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3759 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.7973 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.7271 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.475 calculate D2E/DX2 analytically ! ! A19 A(13,12,14) 123.525 calculate D2E/DX2 analytically ! ! A20 A(11,13,12) 131.3977 calculate D2E/DX2 analytically ! ! A21 A(3,14,12) 100.1138 calculate D2E/DX2 analytically ! ! A22 A(3,14,15) 121.7055 calculate D2E/DX2 analytically ! ! A23 A(3,14,16) 123.1486 calculate D2E/DX2 analytically ! ! A24 A(12,14,15) 97.1684 calculate D2E/DX2 analytically ! ! A25 A(12,14,16) 84.0917 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.71 calculate D2E/DX2 analytically ! ! A27 A(4,17,18) 121.6496 calculate D2E/DX2 analytically ! ! A28 A(4,17,19) 123.3671 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 112.6892 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.5111 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.304 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.8703 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.3146 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1718 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.8839 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.4613 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.2508 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -2.4228 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -174.6854 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 178.3606 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,14) 6.098 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.6602 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,17) -171.5148 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 173.9093 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,17) 0.7343 calculate D2E/DX2 analytically ! ! D17 D(2,3,14,12) 109.9325 calculate D2E/DX2 analytically ! ! D18 D(2,3,14,15) 4.911 calculate D2E/DX2 analytically ! ! D19 D(2,3,14,16) -160.5482 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,12) -62.1508 calculate D2E/DX2 analytically ! ! D21 D(4,3,14,15) -167.1722 calculate D2E/DX2 analytically ! ! D22 D(4,3,14,16) 27.3686 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0753 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) 179.6734 calculate D2E/DX2 analytically ! ! D25 D(17,4,5,6) 173.1949 calculate D2E/DX2 analytically ! ! D26 D(17,4,5,9) -7.0564 calculate D2E/DX2 analytically ! ! D27 D(3,4,17,18) 173.3548 calculate D2E/DX2 analytically ! ! D28 D(3,4,17,19) -25.1155 calculate D2E/DX2 analytically ! ! D29 D(5,4,17,18) 0.3764 calculate D2E/DX2 analytically ! ! D30 D(5,4,17,19) 161.9062 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.881 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 179.4179 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.3811 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.3201 calculate D2E/DX2 analytically ! ! D35 D(14,12,13,11) -100.2313 calculate D2E/DX2 analytically ! ! D36 D(13,12,14,3) 39.9552 calculate D2E/DX2 analytically ! ! D37 D(13,12,14,15) 164.0448 calculate D2E/DX2 analytically ! ! D38 D(13,12,14,16) -82.7251 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 2.740356 -0.264903 0.806195 2 6 0 1.840980 -1.230462 0.495191 3 6 0 0.713329 -0.967569 -0.385256 4 6 0 0.533281 0.383948 -0.893180 5 6 0 1.525655 1.385334 -0.511498 6 6 0 2.575875 1.074847 0.286363 7 1 0 3.594548 -0.461988 1.449378 8 1 0 1.941388 -2.243266 0.886131 9 1 0 1.387205 2.393325 -0.899973 10 1 0 3.320745 1.821009 0.562712 11 8 0 -1.807267 1.334010 1.247023 12 8 0 -1.758529 -1.132789 0.351508 13 16 0 -2.068800 0.291123 0.316164 14 6 0 -0.247493 -1.933659 -0.599822 15 1 0 -0.236094 -2.877617 -0.065500 16 1 0 -0.922081 -1.921774 -1.451270 17 6 0 -0.594285 0.751302 -1.585556 18 1 0 -0.775495 1.777163 -1.869992 19 1 0 -1.209240 0.052376 -2.132988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355693 0.000000 3 C 2.454004 1.454612 0.000000 4 C 2.860081 2.498794 1.454992 0.000000 5 C 2.436205 2.820504 2.492381 1.460569 0.000000 6 C 1.446447 2.428606 2.844576 2.457815 1.354971 7 H 1.087277 2.139165 3.452958 3.946459 3.396756 8 H 2.135102 1.090270 2.179898 3.471450 3.910619 9 H 3.436307 3.909505 3.466216 2.183307 1.089095 10 H 2.178799 3.392011 3.933628 3.457560 2.136841 11 O 4.840633 4.522331 3.783518 3.310778 3.768740 12 O 4.604338 3.603699 2.584608 3.016974 4.227480 13 S 4.865930 4.199244 3.133135 2.870881 3.847392 14 C 3.699848 2.460744 1.379329 2.463122 3.763983 15 H 4.055291 2.709563 2.156834 3.451782 4.634158 16 H 4.610294 3.449801 2.172892 2.783145 4.220373 17 C 4.227644 3.766618 2.470848 1.373222 2.459622 18 H 4.867568 4.635282 3.457541 2.146650 2.700801 19 H 4.933434 4.225735 2.791259 2.164126 3.447558 6 7 8 9 10 6 C 0.000000 7 H 2.179945 0.000000 8 H 3.431059 2.494622 0.000000 9 H 2.135114 4.306347 4.999526 0.000000 10 H 1.089935 2.464390 4.304133 2.491098 0.000000 11 O 4.494660 5.696153 5.194185 3.992041 5.196341 12 O 4.864664 5.505518 3.899791 4.888285 5.879503 13 S 4.710426 5.824505 4.778033 4.224004 5.607899 14 C 4.219934 4.596337 2.663665 4.635204 5.308610 15 H 4.863430 4.775347 2.459559 5.578017 5.926453 16 H 4.922886 5.562793 3.710290 4.925120 6.005508 17 C 3.695765 5.313118 4.637490 2.663187 4.592035 18 H 4.046578 5.926997 5.580458 2.449054 4.764363 19 H 4.607147 6.014507 4.930670 3.707006 5.560182 11 12 13 14 15 11 O 0.000000 12 O 2.624770 0.000000 13 S 1.422150 1.457753 0.000000 14 C 4.064652 1.956949 3.017589 0.000000 15 H 4.682852 2.352898 3.680406 1.084752 0.000000 16 H 4.320239 2.138259 3.055438 1.086358 1.817848 17 C 3.135981 2.942360 2.450000 2.881137 3.950687 18 H 3.313113 3.790678 2.942827 3.957565 5.021367 19 H 3.663973 2.806965 2.606567 2.686985 3.715694 16 17 18 19 16 H 0.000000 17 C 2.696445 0.000000 18 H 3.725446 1.079876 0.000000 19 H 2.108191 1.079976 1.797830 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 2.740356 0.264903 -0.806195 2 6 0 1.840980 1.230462 -0.495191 3 6 0 0.713329 0.967569 0.385256 4 6 0 0.533281 -0.383948 0.893180 5 6 0 1.525655 -1.385334 0.511498 6 6 0 2.575875 -1.074847 -0.286363 7 1 0 3.594548 0.461988 -1.449378 8 1 0 1.941388 2.243266 -0.886131 9 1 0 1.387205 -2.393325 0.899973 10 1 0 3.320745 -1.821009 -0.562712 11 8 0 -1.807267 -1.334010 -1.247023 12 8 0 -1.758529 1.132789 -0.351508 13 16 0 -2.068800 -0.291123 -0.316164 14 6 0 -0.247493 1.933659 0.599822 15 1 0 -0.236094 2.877617 0.065500 16 1 0 -0.922081 1.921774 1.451270 17 6 0 -0.594285 -0.751302 1.585556 18 1 0 -0.775495 -1.777163 1.869992 19 1 0 -1.209240 -0.052376 2.132988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6493646 0.8037173 0.6957392 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.178522482568 0.500593432116 -1.523487931495 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 3.478948334548 2.325235677223 -0.935775545263 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 1.347996721392 1.828440118072 0.728028159258 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 1.007755055210 -0.725556841841 1.687865415578 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 2.883069947365 -2.617902322685 0.966590965725 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 4.867698185320 -2.031167123334 -0.541147816385 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 6.792711464715 0.873029945591 -2.738927654823 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 3.668692147498 4.239157844539 -1.674545079653 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.621437173778 -4.522729230935 1.700702325198 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 H10 Shell 10 S 6 bf 28 - 28 6.275298348913 -3.441209094865 -1.063371743482 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 O11 Shell 11 SP 6 bf 29 - 32 -3.415239845205 -2.520913388788 -2.356532123203 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 O12 Shell 12 SP 6 bf 33 - 36 -3.323137906767 2.140661136877 -0.664254025312 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 -3.909465392833 -0.550142521817 -0.597463544871 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 C14 Shell 14 SP 6 bf 46 - 49 -0.467693538488 3.654085819367 1.133499136686 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 -0.446152371911 5.437907918160 0.123776889911 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -1.742480113265 3.631626551761 2.742502673080 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 -1.123035950966 -1.419755082575 2.996266436560 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.465473417372 -3.358351388738 3.533772578894 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 -2.285132352932 -0.098976239208 4.030762992938 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1180354224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.441478444486E-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=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=8.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.31D-04 Max=5.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.66D-05 Max=7.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.17D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.02D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.29D-07 Max=4.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.32D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.99D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.79D-09 Max=5.50D-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 -- -1.17104 -1.09849 -1.08525 -1.01189 -0.98523 Alpha occ. eigenvalues -- -0.89931 -0.84304 -0.77063 -0.75223 -0.71314 Alpha occ. eigenvalues -- -0.62999 -0.60794 -0.58774 -0.57079 -0.54791 Alpha occ. eigenvalues -- -0.53686 -0.52313 -0.51706 -0.50912 -0.49321 Alpha occ. eigenvalues -- -0.47794 -0.45363 -0.44589 -0.43148 -0.42812 Alpha occ. eigenvalues -- -0.39529 -0.37327 -0.34446 -0.30541 Alpha virt. eigenvalues -- -0.02830 -0.01670 0.01742 0.03434 0.04651 Alpha virt. eigenvalues -- 0.09513 0.10292 0.14599 0.14766 0.16499 Alpha virt. eigenvalues -- 0.17418 0.18545 0.19028 0.19688 0.20862 Alpha virt. eigenvalues -- 0.21142 0.21209 0.21716 0.21877 0.22699 Alpha virt. eigenvalues -- 0.22958 0.23090 0.23880 0.27716 0.28710 Alpha virt. eigenvalues -- 0.29229 0.29917 0.32866 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17104 -1.09849 -1.08525 -1.01189 -0.98523 1 1 C 1S 0.01103 0.18545 -0.26288 0.36021 0.19291 2 1PX -0.00656 -0.06399 0.07867 -0.03305 -0.05789 3 1PY -0.00064 -0.00528 0.01263 -0.05452 0.12885 4 1PZ 0.00385 0.04457 -0.05761 0.03960 -0.00004 5 2 C 1S 0.01856 0.21843 -0.26662 0.13257 0.38683 6 1PX -0.00871 -0.02691 0.00370 0.13818 -0.02340 7 1PY -0.00655 -0.06277 0.08662 -0.10048 0.00847 8 1PZ 0.00546 0.03626 -0.03154 -0.06084 0.01409 9 3 C 1S 0.05746 0.30542 -0.26162 -0.28870 0.26939 10 1PX -0.02183 -0.01101 -0.05320 0.16883 0.03073 11 1PY -0.01552 -0.03938 0.05614 -0.04201 0.19622 12 1PZ 0.00288 -0.00215 0.01707 -0.08598 -0.09232 13 4 C 1S 0.07658 0.29262 -0.27640 -0.25876 -0.32795 14 1PX -0.02853 0.01115 -0.05565 0.15041 0.03271 15 1PY 0.00656 0.03893 -0.01028 -0.08009 0.18243 16 1PZ -0.00823 -0.03079 0.04277 -0.06200 -0.05974 17 5 C 1S 0.02708 0.20895 -0.27218 0.16079 -0.36218 18 1PX -0.01201 -0.00617 -0.01306 0.14839 0.04880 19 1PY 0.01160 0.07630 -0.08710 0.00521 -0.01808 20 1PZ 0.00078 -0.01924 0.03470 -0.09847 -0.02588 21 6 C 1S 0.01260 0.18654 -0.26848 0.37797 -0.14032 22 1PX -0.00731 -0.05569 0.06990 -0.02180 0.08039 23 1PY 0.00370 0.04637 -0.06108 0.06319 0.08808 24 1PZ 0.00297 0.02323 -0.02863 -0.00362 -0.08035 25 7 H 1S 0.00208 0.05162 -0.07739 0.13626 0.07791 26 8 H 1S 0.00531 0.06936 -0.08173 0.02926 0.17955 27 9 H 1S 0.00955 0.06311 -0.08338 0.04291 -0.16665 28 10 H 1S 0.00251 0.05244 -0.07996 0.14475 -0.05703 29 11 O 1S 0.50449 -0.42619 -0.31230 -0.03437 0.05333 30 1PX -0.03460 0.03755 0.01970 -0.00740 -0.00711 31 1PY 0.22086 -0.08799 -0.04480 0.00811 0.01067 32 1PZ 0.16755 -0.09339 -0.06709 -0.01250 -0.00117 33 12 O 1S 0.37709 0.43046 0.47476 0.13729 0.02950 34 1PX -0.02301 0.00128 -0.04636 -0.07131 0.03311 35 1PY -0.22494 -0.11336 -0.14946 -0.06719 0.02446 36 1PZ -0.01349 0.03979 0.00931 -0.04218 0.00837 37 13 S 1S 0.62242 -0.00159 0.08118 0.04007 -0.01167 38 1PX 0.12188 0.03165 0.00505 -0.03297 -0.01267 39 1PY 0.00303 0.31781 0.30577 0.08120 -0.00164 40 1PZ -0.18974 0.14270 0.07097 -0.03887 -0.03971 41 1D 0 -0.01834 -0.02765 -0.03052 -0.01133 0.00054 42 1D+1 -0.01261 0.01136 0.00560 -0.00330 -0.00364 43 1D-1 0.06322 -0.04114 -0.02886 -0.00448 0.00712 44 1D+2 -0.07816 -0.00959 -0.02763 -0.01881 -0.00246 45 1D-2 0.00299 0.02762 0.02540 0.00440 0.00162 46 14 C 1S 0.03904 0.19403 -0.08579 -0.36002 0.30121 47 1PX -0.00258 0.02944 -0.06630 -0.05293 0.08318 48 1PY -0.02928 -0.07610 0.03204 0.08075 -0.01664 49 1PZ -0.00429 -0.01460 0.00285 -0.01255 -0.04288 50 15 H 1S 0.00911 0.06580 -0.02933 -0.12818 0.14445 51 16 H 1S 0.02273 0.08549 -0.01809 -0.16002 0.09258 52 17 C 1S 0.07504 0.15277 -0.10294 -0.29151 -0.31902 53 1PX -0.00262 0.05687 -0.06472 -0.06264 -0.10039 54 1PY 0.01521 0.04159 -0.00887 -0.06101 0.01699 55 1PZ -0.03638 -0.04163 0.03432 0.04123 0.04818 56 18 H 1S 0.02586 0.04530 -0.03862 -0.09771 -0.14366 57 19 H 1S 0.03629 0.06821 -0.02540 -0.13463 -0.10111 6 7 8 9 10 O O O O O Eigenvalues -- -0.89931 -0.84304 -0.77063 -0.75223 -0.71314 1 1 C 1S -0.24011 0.32171 0.08466 -0.14844 0.20859 2 1PX 0.05216 0.12559 0.07597 -0.04092 0.06698 3 1PY -0.20860 -0.13069 -0.23046 -0.01638 0.11116 4 1PZ 0.02791 -0.04672 0.02077 0.03298 -0.08101 5 2 C 1S -0.30577 -0.15829 -0.27575 0.10129 -0.10993 6 1PX -0.12754 0.15930 -0.06043 -0.10958 0.20986 7 1PY 0.05482 -0.03774 -0.16245 0.09492 -0.08073 8 1PZ 0.06691 -0.10162 0.09473 0.04873 -0.12026 9 3 C 1S 0.08097 -0.21936 0.23889 0.07773 -0.18315 10 1PX -0.14868 -0.17221 -0.07975 0.05720 -0.11883 11 1PY 0.13630 0.11769 -0.23870 0.13354 -0.05155 12 1PZ 0.04845 0.07282 0.13567 -0.06944 0.10315 13 4 C 1S -0.15202 -0.16390 0.16656 -0.18233 0.14966 14 1PX 0.13607 -0.22387 -0.01405 -0.04930 0.10899 15 1PY 0.02254 -0.02612 0.31654 0.01667 -0.13900 16 1PZ -0.08191 0.14030 -0.07815 0.00005 -0.04828 17 5 C 1S 0.27477 -0.20598 -0.29893 0.02231 0.13716 18 1PX 0.16996 0.10673 0.03327 0.13116 -0.20408 19 1PY -0.04607 -0.06129 0.17388 -0.09304 0.05250 20 1PZ -0.09688 -0.05894 -0.07214 -0.06686 0.11910 21 6 C 1S 0.31867 0.25395 0.12806 0.11019 -0.21207 22 1PX -0.06630 0.16256 0.12812 -0.01196 -0.05921 23 1PY -0.14519 0.07433 0.13512 -0.12268 0.13487 24 1PZ 0.08967 -0.13383 -0.12583 0.04366 -0.00250 25 7 H 1S -0.11500 0.20392 0.04248 -0.09975 0.16904 26 8 H 1S -0.12788 -0.05991 -0.24065 0.08266 -0.05806 27 9 H 1S 0.11513 -0.07731 -0.24934 0.03752 0.07402 28 10 H 1S 0.16020 0.16902 0.07416 0.08825 -0.17841 29 11 O 1S 0.06888 0.00060 -0.08945 -0.42606 -0.25592 30 1PX -0.00409 0.00858 -0.00454 -0.03773 -0.03356 31 1PY 0.00219 -0.01020 0.03300 0.14661 0.12414 32 1PZ -0.00952 0.01804 0.01949 0.15154 0.10368 33 12 O 1S 0.05790 -0.02853 -0.12529 -0.43940 -0.23133 34 1PX 0.05619 0.05888 -0.02591 -0.08569 -0.00275 35 1PY 0.05668 0.04645 -0.09641 -0.27555 -0.11094 36 1PZ 0.02531 0.06615 -0.01401 -0.00249 0.04126 37 13 S 1S -0.04677 0.01443 0.08402 0.44609 0.25601 38 1PX -0.00845 0.03011 0.00282 -0.02243 -0.01869 39 1PY -0.00535 -0.04142 0.01968 0.00812 -0.00366 40 1PZ -0.04087 0.06683 -0.00215 0.07992 0.00120 41 1D 0 0.00129 0.00739 -0.00280 -0.00125 0.00016 42 1D+1 -0.00377 0.00448 0.00043 0.00430 -0.00077 43 1D-1 0.00903 0.00422 -0.00346 -0.01372 0.00361 44 1D+2 -0.00004 0.01059 0.00071 0.00503 0.00633 45 1D-2 0.00207 -0.00099 0.00246 0.00063 0.00111 46 14 C 1S 0.37751 0.25323 -0.14628 -0.03345 0.22273 47 1PX 0.00515 -0.10114 0.06620 0.13738 -0.12060 48 1PY 0.00881 0.05510 -0.17947 -0.01331 0.12187 49 1PZ -0.00105 0.05674 0.04542 -0.00700 0.09287 50 15 H 1S 0.17643 0.12666 -0.17600 -0.02304 0.14189 51 16 H 1S 0.16520 0.18686 -0.07708 -0.06553 0.18484 52 17 C 1S -0.31950 0.33787 -0.15592 0.10343 -0.24834 53 1PX -0.03451 -0.08624 0.03934 -0.14928 0.13179 54 1PY -0.00122 0.01519 0.14766 -0.01800 0.00278 55 1PZ 0.01562 0.05921 -0.07207 0.03768 -0.13261 56 18 H 1S -0.14116 0.16550 -0.17028 0.08134 -0.15524 57 19 H 1S -0.12822 0.21630 -0.05952 0.10485 -0.19188 11 12 13 14 15 O O O O O Eigenvalues -- -0.62999 -0.60794 -0.58774 -0.57079 -0.54791 1 1 C 1S 0.04608 -0.02756 -0.19006 0.03134 0.00516 2 1PX 0.30020 -0.03088 -0.12185 -0.01185 0.09982 3 1PY 0.01349 0.29989 -0.03501 -0.03298 0.05553 4 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0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.85513 52 17 C 1S 0.00000 1.12600 53 1PX 0.00000 0.00000 1.10130 54 1PY 0.00000 0.00000 0.00000 1.16452 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.14709 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.82915 57 19 H 1S 0.00000 0.83190 Gross orbital populations: 1 1 1 C 1S 1.10508 2 1PX 1.06253 3 1PY 0.98962 4 1PZ 1.06278 5 2 C 1S 1.10762 6 1PX 0.95921 7 1PY 1.04429 8 1PZ 0.95590 9 3 C 1S 1.08649 10 1PX 1.01613 11 1PY 0.99795 12 1PZ 1.08322 13 4 C 1S 1.08709 14 1PX 0.90126 15 1PY 0.92800 16 1PZ 0.88428 17 5 C 1S 1.11256 18 1PX 1.01299 19 1PY 1.07010 20 1PZ 1.05138 21 6 C 1S 1.10760 22 1PX 0.99895 23 1PY 1.00324 24 1PZ 0.94800 25 7 H 1S 0.84742 26 8 H 1S 0.86004 27 9 H 1S 0.84012 28 10 H 1S 0.85951 29 11 O 1S 1.87379 30 1PX 1.63422 31 1PY 1.48385 32 1PZ 1.60634 33 12 O 1S 1.88353 34 1PX 1.60686 35 1PY 1.43135 36 1PZ 1.70021 37 13 S 1S 1.88279 38 1PX 0.83306 39 1PY 0.78043 40 1PZ 0.85084 41 1D 0 0.06772 42 1D+1 0.01873 43 1D-1 0.14436 44 1D+2 0.17333 45 1D-2 0.07455 46 14 C 1S 1.13738 47 1PX 0.91032 48 1PY 1.02120 49 1PZ 0.99162 50 15 H 1S 0.85507 51 16 H 1S 0.85513 52 17 C 1S 1.12600 53 1PX 1.10130 54 1PY 1.16452 55 1PZ 1.14709 56 18 H 1S 0.82915 57 19 H 1S 0.83190 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.220018 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.067015 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.183794 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.800628 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.247027 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.057782 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 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 0.847422 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860037 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840119 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859505 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.598197 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.621959 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 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 4.825819 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.060520 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.855071 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.855130 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.538915 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829147 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.831898 Mulliken charges: 1 1 C -0.220018 2 C -0.067015 3 C -0.183794 4 C 0.199372 5 C -0.247027 6 C -0.057782 7 H 0.152578 8 H 0.139963 9 H 0.159881 10 H 0.140495 11 O -0.598197 12 O -0.621959 13 S 1.174181 14 C -0.060520 15 H 0.144929 16 H 0.144870 17 C -0.538915 18 H 0.170853 19 H 0.168102 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067439 2 C 0.072948 3 C -0.183794 4 C 0.199372 5 C -0.087146 6 C 0.082713 11 O -0.598197 12 O -0.621959 13 S 1.174181 14 C 0.229280 17 C -0.199960 APT charges: 1 1 C -0.220018 2 C -0.067015 3 C -0.183794 4 C 0.199372 5 C -0.247027 6 C -0.057782 7 H 0.152578 8 H 0.139963 9 H 0.159881 10 H 0.140495 11 O -0.598197 12 O -0.621959 13 S 1.174181 14 C -0.060520 15 H 0.144929 16 H 0.144870 17 C -0.538915 18 H 0.170853 19 H 0.168102 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067439 2 C 0.072948 3 C -0.183794 4 C 0.199372 5 C -0.087146 6 C 0.082713 11 O -0.598197 12 O -0.621959 13 S 1.174181 14 C 0.229280 17 C -0.199960 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2650 Y= 1.5385 Z= 2.1200 Tot= 2.6328 N-N= 3.411180354224D+02 E-N=-6.108209337092D+02 KE=-3.440498838268D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.171042 -0.904530 2 O -1.098489 -0.990056 3 O -1.085251 -0.989974 4 O -1.011889 -1.014982 5 O -0.985228 -1.004290 6 O -0.899309 -0.909578 7 O -0.843039 -0.862007 8 O -0.770632 -0.773007 9 O -0.752226 -0.650966 10 O -0.713136 -0.696556 11 O -0.629987 -0.621845 12 O -0.607940 -0.579766 13 O -0.587742 -0.601854 14 O -0.570793 -0.458576 15 O -0.547910 -0.405618 16 O -0.536861 -0.424462 17 O -0.523126 -0.526102 18 O -0.517057 -0.455707 19 O -0.509120 -0.517915 20 O -0.493213 -0.485609 21 O -0.477941 -0.434805 22 O -0.453635 -0.413226 23 O -0.445888 -0.368636 24 O -0.431476 -0.347729 25 O -0.428117 -0.379676 26 O -0.395295 -0.382937 27 O -0.373274 -0.367660 28 O -0.344459 -0.292461 29 O -0.305413 -0.341962 30 V -0.028295 -0.296978 31 V -0.016704 -0.155217 32 V 0.017420 -0.122642 33 V 0.034335 -0.275357 34 V 0.046513 -0.216727 35 V 0.095127 -0.162161 36 V 0.102916 -0.110523 37 V 0.145985 -0.215398 38 V 0.147660 -0.210613 39 V 0.164988 -0.226544 40 V 0.174184 -0.198575 41 V 0.185452 -0.228971 42 V 0.190283 -0.200111 43 V 0.196875 -0.214712 44 V 0.208615 -0.229587 45 V 0.211423 -0.231604 46 V 0.212091 -0.255696 47 V 0.217158 -0.240421 48 V 0.218767 -0.242270 49 V 0.226990 -0.220508 50 V 0.229581 -0.212904 51 V 0.230903 -0.233969 52 V 0.238803 -0.246750 53 V 0.277163 -0.061452 54 V 0.287104 -0.120794 55 V 0.292289 -0.098516 56 V 0.299171 -0.101764 57 V 0.328662 -0.039017 Total kinetic energy from orbitals=-3.440498838268D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.854 -3.989 121.523 -17.791 2.474 55.986 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 -0.000002784 0.000006946 -0.000005998 2 6 -0.000005947 -0.000024307 -0.000006863 3 6 -0.000035382 0.000002853 0.000020129 4 6 -0.000013886 0.000003011 0.000011136 5 6 0.000010835 0.000007212 -0.000005381 6 6 -0.000006181 -0.000001142 -0.000001566 7 1 -0.000004438 0.000001385 -0.000003840 8 1 -0.000001020 0.000006588 0.000002185 9 1 0.000004051 -0.000007868 0.000003669 10 1 -0.000005952 -0.000006917 -0.000001809 11 8 -0.000007144 0.000009295 0.000021607 12 8 0.000091148 -0.000069505 -0.000035590 13 16 0.004808829 0.001515014 -0.006213367 14 6 -0.000041790 0.000032902 0.000054586 15 1 0.000004289 0.000023724 -0.000001987 16 1 -0.000005946 0.000003828 -0.000013295 17 6 -0.004785308 -0.001512505 0.006163790 18 1 -0.000003087 0.000008615 0.000006208 19 1 -0.000000286 0.000000872 0.000006386 ------------------------------------------------------------------- Cartesian Forces: Max 0.006213367 RMS 0.001494025 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021235945 RMS 0.004209121 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 --- -0.11102 0.00724 0.00871 0.00974 0.01128 Eigenvalues --- 0.01590 0.01942 0.02194 0.02289 0.02334 Eigenvalues --- 0.02639 0.02814 0.03040 0.03259 0.04186 Eigenvalues --- 0.05140 0.06615 0.07320 0.07682 0.08957 Eigenvalues --- 0.09632 0.10287 0.10757 0.10945 0.11168 Eigenvalues --- 0.11233 0.14224 0.14853 0.14939 0.16546 Eigenvalues --- 0.18436 0.20067 0.25800 0.26267 0.26291 Eigenvalues --- 0.26825 0.27413 0.27530 0.27934 0.28075 Eigenvalues --- 0.29676 0.40451 0.41313 0.42736 0.45894 Eigenvalues --- 0.49897 0.58535 0.63721 0.66521 0.70287 Eigenvalues --- 0.77733 Eigenvectors required to have negative eigenvalues: R15 D28 R14 D30 D20 1 0.67079 0.28100 -0.23699 0.21723 -0.19230 D22 R9 A19 A24 R7 1 -0.18340 -0.18068 0.16663 -0.15409 -0.14749 RFO step: Lambda0=3.334626549D-03 Lambda=-5.37182598D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.992 Iteration 1 RMS(Cart)= 0.05860104 RMS(Int)= 0.00772018 Iteration 2 RMS(Cart)= 0.01183657 RMS(Int)= 0.00063150 Iteration 3 RMS(Cart)= 0.00001885 RMS(Int)= 0.00063144 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00063144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56189 0.00039 0.00000 -0.00495 -0.00495 2.55694 R2 2.73339 0.00086 0.00000 0.00513 0.00512 2.73851 R3 2.05466 -0.00001 0.00000 0.00112 0.00112 2.05578 R4 2.74882 -0.00049 0.00000 0.01140 0.01140 2.76022 R5 2.06031 -0.00001 0.00000 0.00022 0.00022 2.06053 R6 2.74954 -0.00381 0.00000 0.01167 0.01168 2.76121 R7 2.60655 -0.00348 0.00000 -0.02431 -0.02431 2.58224 R8 2.76008 -0.00035 0.00000 0.00132 0.00132 2.76139 R9 2.59501 0.00042 0.00000 0.00023 0.00023 2.59525 R10 2.56052 0.00047 0.00000 -0.00257 -0.00258 2.55795 R11 2.05809 -0.00001 0.00000 0.00100 0.00100 2.05909 R12 2.05968 -0.00001 0.00000 0.00030 0.00030 2.05998 R13 2.68747 0.00002 0.00000 0.00637 0.00637 2.69384 R14 2.75475 0.00062 0.00000 -0.01549 -0.01549 2.73926 R15 3.69810 -0.00621 0.00000 0.27201 0.27201 3.97010 R16 2.04988 -0.00002 0.00000 -0.00405 -0.00405 2.04583 R17 2.05292 0.00001 0.00000 -0.00504 -0.00504 2.04788 R18 2.04067 0.00001 0.00000 0.00464 0.00464 2.04531 R19 2.04086 0.00000 0.00000 0.00677 0.00677 2.04763 A1 2.09648 0.00000 0.00000 0.00200 0.00200 2.09848 A2 2.12680 0.00000 0.00000 0.00083 0.00083 2.12763 A3 2.05989 -0.00001 0.00000 -0.00283 -0.00283 2.05706 A4 2.12283 -0.00138 0.00000 0.00145 0.00146 2.12429 A5 2.11562 0.00068 0.00000 0.00265 0.00265 2.11827 A6 2.04465 0.00069 0.00000 -0.00409 -0.00409 2.04056 A7 2.06588 0.00153 0.00000 -0.00609 -0.00608 2.05980 A8 2.10317 0.00736 0.00000 -0.00043 -0.00044 2.10274 A9 2.10609 -0.00915 0.00000 0.00679 0.00678 2.11287 A10 2.05054 0.00078 0.00000 0.00131 0.00131 2.05185 A11 2.12481 -0.00486 0.00000 -0.00183 -0.00185 2.12297 A12 2.10162 0.00381 0.00000 -0.00035 -0.00036 2.10126 A13 2.12163 -0.00109 0.00000 0.00116 0.00116 2.12280 A14 2.04314 0.00055 0.00000 -0.00116 -0.00116 2.04197 A15 2.11841 0.00055 0.00000 0.00001 0.00001 2.11842 A16 2.10831 0.00008 0.00000 0.00017 0.00016 2.10847 A17 2.05473 -0.00005 0.00000 -0.00148 -0.00148 2.05325 A18 2.12014 -0.00004 0.00000 0.00131 0.00131 2.12145 A19 2.15592 -0.02124 0.00000 -0.03385 -0.03385 2.12207 A20 2.29332 -0.00001 0.00000 -0.01188 -0.01188 2.28145 A21 1.74731 -0.01633 0.00000 -0.04896 -0.04811 1.69921 A22 2.12416 0.00119 0.00000 0.00996 0.00851 2.13267 A23 2.14935 0.00040 0.00000 0.01886 0.01489 2.16424 A24 1.69591 0.01302 0.00000 0.03627 0.03647 1.73237 A25 1.46768 -0.00013 0.00000 -0.09360 -0.09301 1.37467 A26 1.98461 -0.00046 0.00000 -0.00316 -0.00441 1.98020 A27 2.12319 0.00000 0.00000 -0.00311 -0.00341 2.11977 A28 2.15316 0.00000 0.00000 -0.00713 -0.00743 2.14573 A29 1.96680 0.00000 0.00000 -0.00178 -0.00210 1.96470 D1 0.02637 0.00088 0.00000 -0.00122 -0.00122 0.02516 D2 -3.12945 0.00007 0.00000 -0.00034 -0.00034 -3.12978 D3 -3.12188 0.00072 0.00000 -0.00190 -0.00190 -3.12378 D4 0.00549 -0.00009 0.00000 -0.00102 -0.00102 0.00447 D5 0.00300 0.00067 0.00000 0.00091 0.00092 0.00391 D6 3.13957 -0.00032 0.00000 0.00020 0.00020 3.13977 D7 -3.13219 0.00082 0.00000 0.00156 0.00156 -3.13063 D8 0.00438 -0.00017 0.00000 0.00085 0.00085 0.00523 D9 -0.04229 -0.00224 0.00000 0.00048 0.00048 -0.04181 D10 -3.04883 0.00066 0.00000 -0.00229 -0.00229 -3.05113 D11 3.11298 -0.00146 0.00000 -0.00041 -0.00042 3.11256 D12 0.10643 0.00144 0.00000 -0.00319 -0.00318 0.10325 D13 0.02898 0.00202 0.00000 0.00074 0.00074 0.02971 D14 -2.99350 0.00438 0.00000 0.00904 0.00904 -2.98446 D15 3.03529 0.00044 0.00000 0.00294 0.00294 3.03822 D16 0.01282 0.00280 0.00000 0.01124 0.01124 0.02405 D17 1.91868 0.00974 0.00000 0.05455 0.05472 1.97340 D18 0.08571 0.00457 0.00000 0.04023 0.04041 0.12612 D19 -2.80209 -0.00099 0.00000 -0.08705 -0.08738 -2.88948 D20 -1.08474 0.01184 0.00000 0.05272 0.05288 -1.03185 D21 -2.91771 0.00667 0.00000 0.03841 0.03858 -2.87913 D22 0.47767 0.00111 0.00000 -0.08888 -0.08921 0.38846 D23 -0.00131 -0.00050 0.00000 -0.00124 -0.00124 -0.00255 D24 3.13589 0.00027 0.00000 0.00145 0.00145 3.13734 D25 3.02282 -0.00345 0.00000 -0.00953 -0.00954 3.01328 D26 -0.12316 -0.00267 0.00000 -0.00685 -0.00685 -0.13001 D27 3.02561 -0.00133 0.00000 0.02234 0.02230 3.04791 D28 -0.43835 -0.00132 0.00000 -0.02505 -0.02500 -0.46335 D29 0.00657 0.00132 0.00000 0.03078 0.03073 0.03730 D30 2.82580 0.00133 0.00000 -0.01662 -0.01658 2.80922 D31 -0.01538 -0.00085 0.00000 0.00034 0.00034 -0.01503 D32 3.13143 0.00017 0.00000 0.00109 0.00109 3.13252 D33 3.13079 -0.00166 0.00000 -0.00246 -0.00246 3.12833 D34 -0.00559 -0.00064 0.00000 -0.00171 -0.00171 -0.00730 D35 -1.74937 -0.00003 0.00000 -0.03277 -0.03277 -1.78213 D36 0.69735 0.00142 0.00000 -0.00201 0.00042 0.69777 D37 2.86312 0.00213 0.00000 0.00602 0.00628 2.86940 D38 -1.44382 0.00089 0.00000 -0.00796 -0.01064 -1.45447 Item Value Threshold Converged? Maximum Force 0.021236 0.000450 NO RMS Force 0.004209 0.000300 NO Maximum Displacement 0.207472 0.001800 NO RMS Displacement 0.059579 0.001200 NO Predicted change in Energy=-1.209917D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.750992 -0.275276 0.799756 2 6 0 1.872751 -1.252520 0.476488 3 6 0 0.728719 -0.999021 -0.395533 4 6 0 0.520752 0.365202 -0.875811 5 6 0 1.497080 1.377699 -0.479664 6 6 0 2.556727 1.073101 0.305589 7 1 0 3.613122 -0.464388 1.435703 8 1 0 1.994998 -2.270760 0.846868 9 1 0 1.335333 2.390961 -0.846293 10 1 0 3.288887 1.827655 0.593504 11 8 0 -1.767193 1.443800 1.152716 12 8 0 -1.811047 -1.044452 0.355282 13 16 0 -2.045088 0.381705 0.243411 14 6 0 -0.200469 -1.975190 -0.621189 15 1 0 -0.191268 -2.915394 -0.084561 16 1 0 -0.936702 -1.939081 -1.415576 17 6 0 -0.622621 0.726824 -1.545144 18 1 0 -0.812371 1.755195 -1.824221 19 1 0 -1.218524 0.024352 -2.115695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353076 0.000000 3 C 2.458070 1.460647 0.000000 4 C 2.862116 2.504723 1.461171 0.000000 5 C 2.437527 2.823722 2.499251 1.461267 0.000000 6 C 1.449158 2.430132 2.850767 2.458053 1.353608 7 H 1.087870 2.137788 3.458184 3.948932 3.396991 8 H 2.134409 1.090385 2.182737 3.476970 3.913932 9 H 3.438369 3.913249 3.473203 2.183601 1.089623 10 H 2.180411 3.392140 3.939892 3.458356 2.136521 11 O 4.847040 4.580024 3.820213 3.242374 3.650276 12 O 4.647729 3.691660 2.648811 2.989983 4.184215 13 S 4.872733 4.251409 3.163647 2.799368 3.749906 14 C 3.690517 2.454667 1.366462 2.462200 3.760794 15 H 4.050818 2.709261 2.148386 3.448964 4.630040 16 H 4.612485 3.456052 2.167447 2.779431 4.219034 17 C 4.228950 3.772489 2.475130 1.373346 2.460085 18 H 4.868842 4.642142 3.464363 2.146807 2.698870 19 H 4.934236 4.231523 2.792491 2.163001 3.447122 6 7 8 9 10 6 C 0.000000 7 H 2.181054 0.000000 8 H 3.433646 2.495602 0.000000 9 H 2.134336 4.306836 5.003358 0.000000 10 H 1.090094 2.463308 4.305269 2.491325 0.000000 11 O 4.421689 5.715685 5.295808 3.810357 5.101374 12 O 4.854272 5.561061 4.028830 4.810982 5.857907 13 S 4.653880 5.844038 4.870527 4.080663 5.537565 14 C 4.213446 4.588770 2.657561 4.633858 5.302143 15 H 4.859195 4.774098 2.462290 5.573880 5.921804 16 H 4.923382 5.568249 3.718000 4.922955 6.006688 17 C 3.695047 5.314692 4.643184 2.662955 4.591899 18 H 4.043781 5.927785 5.587875 2.444008 4.761403 19 H 4.605976 6.016319 4.936703 3.705996 5.559534 11 12 13 14 15 11 O 0.000000 12 O 2.613277 0.000000 13 S 1.425520 1.449556 0.000000 14 C 4.158228 2.100889 3.115302 0.000000 15 H 4.797600 2.513478 3.796719 1.082606 0.000000 16 H 4.327785 2.168128 3.060523 1.083694 1.811203 17 C 3.017043 2.856815 2.311157 2.886657 3.947799 18 H 3.141784 3.685866 2.771492 3.967050 5.022607 19 H 3.605327 2.756656 2.525132 2.695951 3.717911 16 17 18 19 16 H 0.000000 17 C 2.687468 0.000000 18 H 3.718887 1.082329 0.000000 19 H 2.103487 1.083557 1.801593 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 2.773871 0.143753 -0.765569 2 6 0 1.934090 1.170708 -0.499212 3 6 0 0.762072 1.002115 0.356032 4 6 0 0.482984 -0.331897 0.882854 5 6 0 1.420644 -1.401213 0.547213 6 6 0 2.508897 -1.174508 -0.225165 7 1 0 3.656568 0.269706 -1.388820 8 1 0 2.109707 2.167396 -0.905057 9 1 0 1.205878 -2.391329 0.948240 10 1 0 3.212084 -1.971324 -0.467894 11 8 0 -1.808964 -1.386145 -1.153938 12 8 0 -1.757057 1.130688 -0.452459 13 16 0 -2.057388 -0.278298 -0.291924 14 6 0 -0.126631 2.026463 0.523775 15 1 0 -0.064012 2.943797 -0.047726 16 1 0 -0.879954 2.053827 1.302330 17 6 0 -0.689072 -0.616323 1.539714 18 1 0 -0.930684 -1.623682 1.853222 19 1 0 -1.264341 0.133445 2.069819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6578590 0.8152710 0.6915439 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3467149846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\endoInitial product TS optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999527 0.025841 0.006108 0.015499 Ang= 3.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.533150963861E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9998 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 0.000254676 0.000662963 -0.000019866 2 6 -0.000567381 -0.000256649 -0.000655232 3 6 0.002031585 0.002553648 0.000904996 4 6 0.002305591 -0.000658162 0.000427733 5 6 -0.000520281 -0.000273103 -0.000459433 6 6 0.000300430 -0.000458845 0.000363787 7 1 -0.000030172 0.000004338 0.000015872 8 1 -0.000001798 0.000009376 0.000005064 9 1 0.000002454 0.000008907 0.000016552 10 1 -0.000005397 0.000007066 -0.000005746 11 8 0.000068230 0.000313430 0.000459119 12 8 0.000202116 -0.002402241 0.000207378 13 16 -0.001168401 0.001715695 0.000405161 14 6 -0.002129910 -0.000830232 0.000526494 15 1 0.000403103 -0.000799862 -0.000367101 16 1 -0.000347516 -0.000024868 -0.000296001 17 6 -0.001809071 0.000300119 0.000251127 18 1 0.000480438 0.000307489 -0.000760421 19 1 0.000531302 -0.000179072 -0.001019483 ------------------------------------------------------------------- Cartesian Forces: Max 0.002553648 RMS 0.000865376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003568842 RMS 0.000951783 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 --- -0.11854 0.00724 0.00871 0.00977 0.01127 Eigenvalues --- 0.01634 0.01931 0.02272 0.02297 0.02485 Eigenvalues --- 0.02670 0.02787 0.03044 0.03248 0.04185 Eigenvalues --- 0.05150 0.06603 0.07310 0.07786 0.08947 Eigenvalues --- 0.09715 0.10286 0.10759 0.10945 0.11168 Eigenvalues --- 0.11233 0.14221 0.14854 0.14956 0.16546 Eigenvalues --- 0.18825 0.20214 0.25802 0.26267 0.26290 Eigenvalues --- 0.26825 0.27417 0.27530 0.27938 0.28075 Eigenvalues --- 0.29669 0.40470 0.41370 0.42769 0.45914 Eigenvalues --- 0.49990 0.58913 0.63721 0.66522 0.70312 Eigenvalues --- 0.78244 Eigenvectors required to have negative eigenvalues: R15 D28 R14 D30 D22 1 -0.68928 -0.26199 0.23110 -0.19892 0.19353 D20 R9 A19 A24 R6 1 0.18947 0.17623 -0.16599 0.15090 -0.14378 RFO step: Lambda0=2.130988633D-05 Lambda=-2.14680915D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01091753 RMS(Int)= 0.00006118 Iteration 2 RMS(Cart)= 0.00008255 RMS(Int)= 0.00001943 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55694 0.00033 0.00000 0.00135 0.00135 2.55829 R2 2.73851 -0.00058 0.00000 -0.00135 -0.00135 2.73716 R3 2.05578 -0.00002 0.00000 -0.00016 -0.00016 2.05562 R4 2.76022 -0.00046 0.00000 -0.00268 -0.00268 2.75754 R5 2.06053 -0.00001 0.00000 -0.00007 -0.00007 2.06045 R6 2.76121 -0.00010 0.00000 -0.00262 -0.00262 2.75859 R7 2.58224 0.00332 0.00000 0.00523 0.00523 2.58747 R8 2.76139 -0.00039 0.00000 -0.00170 -0.00170 2.75970 R9 2.59525 0.00152 0.00000 0.00230 0.00230 2.59755 R10 2.55795 0.00025 0.00000 0.00109 0.00108 2.55903 R11 2.05909 0.00000 0.00000 -0.00013 -0.00013 2.05896 R12 2.05998 0.00000 0.00000 0.00003 0.00003 2.06001 R13 2.69384 0.00054 0.00000 0.00064 0.00064 2.69448 R14 2.73926 0.00211 0.00000 0.00602 0.00602 2.74528 R15 3.97010 0.00102 0.00000 -0.01346 -0.01346 3.95664 R16 2.04583 0.00052 0.00000 0.00119 0.00119 2.04701 R17 2.04788 0.00045 0.00000 0.00218 0.00218 2.05006 R18 2.04531 0.00040 0.00000 0.00069 0.00069 2.04600 R19 2.04763 0.00036 0.00000 0.00027 0.00027 2.04789 A1 2.09848 -0.00012 0.00000 -0.00030 -0.00030 2.09818 A2 2.12763 0.00005 0.00000 -0.00036 -0.00036 2.12726 A3 2.05706 0.00007 0.00000 0.00066 0.00066 2.05772 A4 2.12429 0.00020 0.00000 -0.00097 -0.00097 2.12332 A5 2.11827 -0.00010 0.00000 -0.00022 -0.00022 2.11805 A6 2.04056 -0.00009 0.00000 0.00121 0.00121 2.04177 A7 2.05980 -0.00009 0.00000 0.00178 0.00176 2.06156 A8 2.10274 -0.00119 0.00000 0.00081 0.00079 2.10352 A9 2.11287 0.00135 0.00000 -0.00134 -0.00136 2.11151 A10 2.05185 -0.00001 0.00000 0.00015 0.00015 2.05200 A11 2.12297 0.00053 0.00000 -0.00183 -0.00183 2.12114 A12 2.10126 -0.00045 0.00000 0.00188 0.00188 2.10314 A13 2.12280 0.00014 0.00000 -0.00072 -0.00072 2.12207 A14 2.04197 -0.00006 0.00000 0.00094 0.00095 2.04292 A15 2.11842 -0.00008 0.00000 -0.00022 -0.00022 2.11820 A16 2.10847 -0.00010 0.00000 0.00026 0.00026 2.10873 A17 2.05325 0.00006 0.00000 0.00039 0.00039 2.05364 A18 2.12145 0.00004 0.00000 -0.00065 -0.00065 2.12080 A19 2.12207 0.00357 0.00000 -0.00476 -0.00476 2.11731 A20 2.28145 -0.00032 0.00000 -0.00530 -0.00530 2.27614 A21 1.69921 0.00341 0.00000 0.00763 0.00762 1.70682 A22 2.13267 -0.00005 0.00000 0.00196 0.00189 2.13456 A23 2.16424 -0.00006 0.00000 -0.00156 -0.00159 2.16265 A24 1.73237 -0.00229 0.00000 0.00823 0.00821 1.74058 A25 1.37467 -0.00009 0.00000 -0.00253 -0.00252 1.37214 A26 1.98020 -0.00005 0.00000 -0.00211 -0.00214 1.97806 A27 2.11977 -0.00027 0.00000 -0.00249 -0.00257 2.11721 A28 2.14573 -0.00035 0.00000 -0.00311 -0.00319 2.14254 A29 1.96470 0.00012 0.00000 -0.00160 -0.00168 1.96302 D1 0.02516 -0.00023 0.00000 -0.00175 -0.00175 0.02340 D2 -3.12978 0.00000 0.00000 0.00034 0.00034 -3.12944 D3 -3.12378 -0.00021 0.00000 -0.00211 -0.00211 -3.12589 D4 0.00447 0.00002 0.00000 -0.00002 -0.00002 0.00445 D5 0.00391 -0.00018 0.00000 -0.00168 -0.00168 0.00224 D6 3.13977 0.00007 0.00000 -0.00107 -0.00107 3.13870 D7 -3.13063 -0.00019 0.00000 -0.00133 -0.00133 -3.13196 D8 0.00523 0.00005 0.00000 -0.00072 -0.00072 0.00450 D9 -0.04181 0.00058 0.00000 0.00617 0.00617 -0.03564 D10 -3.05113 -0.00011 0.00000 -0.00420 -0.00421 -3.05534 D11 3.11256 0.00035 0.00000 0.00417 0.00418 3.11674 D12 0.10325 -0.00034 0.00000 -0.00620 -0.00621 0.09704 D13 0.02971 -0.00052 0.00000 -0.00711 -0.00712 0.02260 D14 -2.98446 -0.00112 0.00000 -0.00906 -0.00906 -2.99352 D15 3.03822 -0.00003 0.00000 0.00350 0.00349 3.04172 D16 0.02405 -0.00063 0.00000 0.00155 0.00155 0.02560 D17 1.97340 -0.00185 0.00000 -0.00072 -0.00071 1.97269 D18 0.12612 -0.00138 0.00000 -0.01667 -0.01668 0.10944 D19 -2.88948 0.00031 0.00000 0.00124 0.00123 -2.88825 D20 -1.03185 -0.00244 0.00000 -0.01165 -0.01164 -1.04349 D21 -2.87913 -0.00198 0.00000 -0.02761 -0.02761 -2.90674 D22 0.38846 -0.00029 0.00000 -0.00970 -0.00970 0.37876 D23 -0.00255 0.00014 0.00000 0.00409 0.00409 0.00154 D24 3.13734 -0.00003 0.00000 0.00436 0.00436 -3.14148 D25 3.01328 0.00081 0.00000 0.00573 0.00573 3.01901 D26 -0.13001 0.00063 0.00000 0.00600 0.00600 -0.12401 D27 3.04791 0.00107 0.00000 0.01291 0.01290 3.06081 D28 -0.46335 -0.00062 0.00000 -0.01162 -0.01161 -0.47496 D29 0.03730 0.00042 0.00000 0.01104 0.01103 0.04833 D30 2.80922 -0.00127 0.00000 -0.01349 -0.01348 2.79574 D31 -0.01503 0.00022 0.00000 0.00040 0.00040 -0.01464 D32 3.13252 -0.00003 0.00000 -0.00024 -0.00023 3.13229 D33 3.12833 0.00040 0.00000 0.00012 0.00011 3.12845 D34 -0.00730 0.00015 0.00000 -0.00052 -0.00052 -0.00782 D35 -1.78213 -0.00019 0.00000 0.00024 0.00024 -1.78189 D36 0.69777 -0.00070 0.00000 0.00191 0.00188 0.69965 D37 2.86940 -0.00040 0.00000 0.00836 0.00839 2.87779 D38 -1.45447 -0.00012 0.00000 0.00474 0.00473 -1.44974 Item Value Threshold Converged? Maximum Force 0.003569 0.000450 NO RMS Force 0.000952 0.000300 NO Maximum Displacement 0.037410 0.001800 NO RMS Displacement 0.010892 0.001200 NO Predicted change in Energy=-9.697655D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.752711 -0.273734 0.798900 2 6 0 1.870610 -1.249572 0.478921 3 6 0 0.725458 -0.992570 -0.388212 4 6 0 0.522542 0.368784 -0.874539 5 6 0 1.500444 1.379716 -0.481603 6 6 0 2.560592 1.073697 0.303411 7 1 0 3.615517 -0.464584 1.433266 8 1 0 1.991053 -2.267459 0.850744 9 1 0 1.340745 2.392877 -0.849212 10 1 0 3.294537 1.827435 0.588975 11 8 0 -1.777967 1.428600 1.170485 12 8 0 -1.817880 -1.056319 0.362481 13 16 0 -2.056028 0.372627 0.253604 14 6 0 -0.207293 -1.968730 -0.615970 15 1 0 -0.190614 -2.918201 -0.094797 16 1 0 -0.944897 -1.927515 -1.410410 17 6 0 -0.619485 0.728158 -1.549849 18 1 0 -0.799739 1.754415 -1.844017 19 1 0 -1.206226 0.022782 -2.126547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353791 0.000000 3 C 2.456770 1.459227 0.000000 4 C 2.861272 2.503640 1.459785 0.000000 5 C 2.437572 2.823612 2.497412 1.460368 0.000000 6 C 1.448444 2.429909 2.848775 2.457257 1.354182 7 H 1.087786 2.138149 3.456732 3.948032 3.397308 8 H 2.134889 1.090345 2.182221 3.476047 3.913788 9 H 3.438129 3.913071 3.471649 2.183357 1.089557 10 H 2.180036 3.392293 3.937955 3.457382 2.136670 11 O 4.854179 4.578535 3.815591 3.255408 3.671480 12 O 4.657596 3.695384 2.652578 3.006445 4.202144 13 S 4.882530 4.254502 3.164231 2.814560 3.768720 14 C 3.692762 2.456350 1.369228 2.462415 3.761185 15 H 4.056484 2.713323 2.152518 3.452659 4.634802 16 H 4.613930 3.457782 2.170045 2.777323 4.216652 17 C 4.229907 3.771988 2.473697 1.374562 2.461661 18 H 4.870143 4.642278 3.462877 2.146693 2.699520 19 H 4.931465 4.227798 2.790009 2.162379 3.445747 6 7 8 9 10 6 C 0.000000 7 H 2.180768 0.000000 8 H 3.433260 2.495711 0.000000 9 H 2.134666 4.306898 5.003147 0.000000 10 H 1.090111 2.463576 4.305317 2.491066 0.000000 11 O 4.438566 5.722138 5.288535 3.838668 5.121281 12 O 4.869443 5.569429 4.026566 4.831362 5.874023 13 S 4.669814 5.853114 4.868829 4.103131 5.554952 14 C 4.214595 4.590828 2.659552 4.634052 5.303355 15 H 4.864458 4.779314 2.465195 5.578687 5.927468 16 H 4.922693 5.569923 3.721315 4.919846 6.005830 17 C 3.696871 5.315717 4.642357 2.665461 4.593750 18 H 4.045571 5.929505 5.587999 2.445187 4.763179 19 H 4.604133 6.013236 4.932755 3.706210 5.557670 11 12 13 14 15 11 O 0.000000 12 O 2.613291 0.000000 13 S 1.425857 1.452741 0.000000 14 C 4.147323 2.093764 3.107400 0.000000 15 H 4.797427 2.514697 3.798776 1.083233 0.000000 16 H 4.314920 2.159682 3.048641 1.084847 1.811419 17 C 3.038571 2.877066 2.332917 2.883615 3.949309 18 H 3.185956 3.715572 2.808491 3.964959 5.026345 19 H 3.629551 2.780978 2.551407 2.691808 3.716027 16 17 18 19 16 H 0.000000 17 C 2.679167 0.000000 18 H 3.710215 1.082696 0.000000 19 H 2.093993 1.083698 1.801002 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 2.774402 0.160394 -0.771139 2 6 0 1.925736 1.179578 -0.499515 3 6 0 0.757147 0.996080 0.354928 4 6 0 0.493320 -0.339305 0.882293 5 6 0 1.437551 -1.399672 0.540646 6 6 0 2.521751 -1.161190 -0.234884 7 1 0 3.654442 0.296507 -1.395865 8 1 0 2.091888 2.178970 -0.902579 9 1 0 1.232434 -2.392981 0.938638 10 1 0 3.230464 -1.951722 -0.482126 11 8 0 -1.812270 -1.378548 -1.167563 12 8 0 -1.768909 1.131926 -0.443041 13 16 0 -2.064274 -0.282350 -0.291256 14 6 0 -0.140574 2.014414 0.533476 15 1 0 -0.078265 2.944418 -0.018434 16 1 0 -0.892369 2.028343 1.315463 17 6 0 -0.672933 -0.631635 1.548491 18 1 0 -0.897872 -1.639714 1.873158 19 1 0 -1.241312 0.114778 2.090906 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6565746 0.8105130 0.6898901 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0742980579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\endoInitial product TS optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003247 -0.001328 -0.002184 Ang= -0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540054177338E-02 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9998 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 -0.000027951 -0.000050597 0.000003893 2 6 0.000038326 0.000063901 0.000026265 3 6 -0.000017279 -0.000393182 -0.000135116 4 6 -0.000336022 0.000048578 0.000070738 5 6 0.000030943 0.000037579 0.000051561 6 6 -0.000024388 0.000029943 -0.000036625 7 1 0.000001683 -0.000003297 -0.000002879 8 1 0.000004933 0.000000251 0.000000513 9 1 -0.000000013 -0.000001294 0.000000549 10 1 -0.000000650 0.000001604 0.000000566 11 8 0.000004670 -0.000042067 -0.000096957 12 8 0.000121200 0.000350257 -0.000238380 13 16 0.000383586 -0.000090892 -0.000395997 14 6 -0.000237930 0.000163424 0.000126017 15 1 0.000158587 0.000030390 0.000047404 16 1 0.000092134 -0.000034207 -0.000003314 17 6 0.000095117 -0.000119174 0.000176182 18 1 -0.000160205 -0.000086541 0.000199771 19 1 -0.000126742 0.000095323 0.000205807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395997 RMS 0.000142692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001708529 RMS 0.000408772 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 --- -0.13194 0.00452 0.00811 0.00878 0.01110 Eigenvalues --- 0.01268 0.01721 0.02212 0.02281 0.02429 Eigenvalues --- 0.02648 0.02767 0.03038 0.03231 0.04199 Eigenvalues --- 0.05176 0.06625 0.07287 0.07929 0.08949 Eigenvalues --- 0.10211 0.10287 0.10768 0.10945 0.11170 Eigenvalues --- 0.11234 0.14248 0.14855 0.14997 0.16547 Eigenvalues --- 0.19495 0.21391 0.25813 0.26268 0.26291 Eigenvalues --- 0.26827 0.27424 0.27532 0.27963 0.28075 Eigenvalues --- 0.29670 0.40526 0.41530 0.42879 0.45968 Eigenvalues --- 0.50209 0.60042 0.63723 0.66519 0.70380 Eigenvalues --- 0.79794 Eigenvectors required to have negative eigenvalues: R15 D28 R14 D30 A24 1 0.66141 0.28810 -0.23365 0.22765 -0.21314 A19 R9 D20 D17 R6 1 0.20061 -0.17492 -0.16231 -0.15823 0.14315 RFO step: Lambda0=2.041846411D-05 Lambda=-3.62444750D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00698665 RMS(Int)= 0.00001552 Iteration 2 RMS(Cart)= 0.00002646 RMS(Int)= 0.00000608 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55829 -0.00001 0.00000 -0.00046 -0.00046 2.55783 R2 2.73716 0.00009 0.00000 0.00046 0.00046 2.73762 R3 2.05562 0.00000 0.00000 0.00008 0.00008 2.05569 R4 2.75754 -0.00001 0.00000 0.00090 0.00090 2.75844 R5 2.06045 0.00000 0.00000 0.00004 0.00004 2.06049 R6 2.75859 -0.00024 0.00000 0.00125 0.00125 2.75985 R7 2.58747 -0.00053 0.00000 -0.00200 -0.00200 2.58546 R8 2.75970 0.00001 0.00000 0.00040 0.00040 2.76010 R9 2.59755 -0.00016 0.00000 -0.00054 -0.00054 2.59700 R10 2.55903 0.00000 0.00000 -0.00032 -0.00032 2.55871 R11 2.05896 0.00000 0.00000 0.00009 0.00009 2.05906 R12 2.06001 0.00000 0.00000 0.00002 0.00002 2.06003 R13 2.69448 -0.00009 0.00000 0.00015 0.00015 2.69463 R14 2.74528 -0.00016 0.00000 -0.00204 -0.00204 2.74324 R15 3.95664 -0.00064 0.00000 0.02010 0.02010 3.97675 R16 2.04701 0.00000 0.00000 -0.00017 -0.00017 2.04685 R17 2.05006 -0.00006 0.00000 -0.00046 -0.00046 2.04960 R18 2.04600 -0.00011 0.00000 0.00008 0.00008 2.04608 R19 2.04789 -0.00010 0.00000 0.00014 0.00014 2.04804 A1 2.09818 0.00001 0.00000 0.00014 0.00014 2.09832 A2 2.12726 -0.00001 0.00000 0.00004 0.00004 2.12730 A3 2.05772 0.00000 0.00000 -0.00018 -0.00018 2.05754 A4 2.12332 -0.00009 0.00000 0.00031 0.00031 2.12364 A5 2.11805 0.00004 0.00000 0.00001 0.00001 2.11806 A6 2.04177 0.00005 0.00000 -0.00033 -0.00032 2.04144 A7 2.06156 0.00008 0.00000 -0.00057 -0.00057 2.06100 A8 2.10352 0.00066 0.00000 0.00006 0.00006 2.10358 A9 2.11151 -0.00076 0.00000 0.00074 0.00074 2.11224 A10 2.05200 0.00007 0.00000 -0.00004 -0.00004 2.05196 A11 2.12114 -0.00034 0.00000 0.00077 0.00077 2.12191 A12 2.10314 0.00023 0.00000 -0.00074 -0.00074 2.10240 A13 2.12207 -0.00009 0.00000 0.00023 0.00023 2.12230 A14 2.04292 0.00004 0.00000 -0.00015 -0.00014 2.04277 A15 2.11820 0.00004 0.00000 -0.00009 -0.00009 2.11811 A16 2.10873 0.00001 0.00000 -0.00004 -0.00004 2.10870 A17 2.05364 0.00000 0.00000 -0.00008 -0.00008 2.05356 A18 2.12080 0.00000 0.00000 0.00011 0.00011 2.12092 A19 2.11731 -0.00171 0.00000 0.00014 0.00014 2.11745 A20 2.27614 0.00009 0.00000 0.00066 0.00066 2.27681 A21 1.70682 -0.00157 0.00000 -0.00423 -0.00422 1.70260 A22 2.13456 -0.00007 0.00000 -0.00063 -0.00063 2.13393 A23 2.16265 0.00007 0.00000 0.00133 0.00131 2.16396 A24 1.74058 0.00143 0.00000 0.01027 0.01026 1.75084 A25 1.37214 -0.00006 0.00000 -0.00933 -0.00932 1.36283 A26 1.97806 0.00005 0.00000 -0.00020 -0.00019 1.97788 A27 2.11721 0.00009 0.00000 0.00057 0.00057 2.11777 A28 2.14254 0.00013 0.00000 0.00053 0.00053 2.14307 A29 1.96302 -0.00008 0.00000 -0.00078 -0.00078 1.96224 D1 0.02340 0.00010 0.00000 0.00038 0.00038 0.02378 D2 -3.12944 0.00001 0.00000 0.00080 0.00080 -3.12865 D3 -3.12589 0.00008 0.00000 0.00008 0.00008 -3.12581 D4 0.00445 -0.00001 0.00000 0.00049 0.00049 0.00494 D5 0.00224 0.00007 0.00000 -0.00107 -0.00107 0.00117 D6 3.13870 -0.00003 0.00000 -0.00161 -0.00161 3.13709 D7 -3.13196 0.00009 0.00000 -0.00078 -0.00078 -3.13273 D8 0.00450 -0.00002 0.00000 -0.00132 -0.00132 0.00319 D9 -0.03564 -0.00024 0.00000 0.00223 0.00223 -0.03341 D10 -3.05534 0.00007 0.00000 0.00009 0.00009 -3.05525 D11 3.11674 -0.00016 0.00000 0.00183 0.00183 3.11857 D12 0.09704 0.00016 0.00000 -0.00031 -0.00031 0.09673 D13 0.02260 0.00022 0.00000 -0.00404 -0.00404 0.01856 D14 -2.99352 0.00049 0.00000 -0.00393 -0.00393 -2.99745 D15 3.04172 0.00000 0.00000 -0.00194 -0.00194 3.03977 D16 0.02560 0.00028 0.00000 -0.00183 -0.00183 0.02377 D17 1.97269 0.00107 0.00000 0.00799 0.00799 1.98068 D18 0.10944 0.00043 0.00000 -0.00145 -0.00145 0.10799 D19 -2.88825 -0.00004 0.00000 -0.00599 -0.00599 -2.89424 D20 -1.04349 0.00133 0.00000 0.00588 0.00588 -1.03761 D21 -2.90674 0.00069 0.00000 -0.00356 -0.00356 -2.91030 D22 0.37876 0.00022 0.00000 -0.00810 -0.00810 0.37066 D23 0.00154 -0.00005 0.00000 0.00350 0.00350 0.00503 D24 -3.14148 0.00003 0.00000 0.00406 0.00406 -3.13743 D25 3.01901 -0.00037 0.00000 0.00350 0.00350 3.02251 D26 -0.12401 -0.00029 0.00000 0.00406 0.00406 -0.11995 D27 3.06081 -0.00037 0.00000 0.00029 0.00029 3.06110 D28 -0.47496 0.00005 0.00000 0.00112 0.00112 -0.47384 D29 0.04833 -0.00007 0.00000 0.00035 0.00035 0.04867 D30 2.79574 0.00035 0.00000 0.00118 0.00118 2.79692 D31 -0.01464 -0.00010 0.00000 -0.00095 -0.00095 -0.01558 D32 3.13229 0.00002 0.00000 -0.00039 -0.00039 3.13190 D33 3.12845 -0.00018 0.00000 -0.00153 -0.00153 3.12691 D34 -0.00782 -0.00007 0.00000 -0.00097 -0.00097 -0.00879 D35 -1.78189 0.00008 0.00000 -0.00287 -0.00287 -1.78476 D36 0.69965 0.00034 0.00000 0.00173 0.00175 0.70141 D37 2.87779 0.00019 0.00000 0.00272 0.00273 2.88053 D38 -1.44974 0.00003 0.00000 0.00003 -0.00001 -1.44974 Item Value Threshold Converged? Maximum Force 0.001709 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.025081 0.001800 NO RMS Displacement 0.007000 0.001200 NO Predicted change in Energy=-7.934294D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.755361 -0.275604 0.796584 2 6 0 1.874520 -1.252168 0.476386 3 6 0 0.726196 -0.995552 -0.387460 4 6 0 0.521228 0.366790 -0.872146 5 6 0 1.497155 1.378964 -0.476712 6 6 0 2.559259 1.073096 0.305416 7 1 0 3.620208 -0.466364 1.428262 8 1 0 1.997654 -2.270697 0.845623 9 1 0 1.333760 2.393215 -0.839811 10 1 0 3.291750 1.827708 0.592436 11 8 0 -1.780421 1.441872 1.157818 12 8 0 -1.821735 -1.046621 0.362632 13 16 0 -2.056933 0.381095 0.245903 14 6 0 -0.204368 -1.972382 -0.614917 15 1 0 -0.183031 -2.923260 -0.096671 16 1 0 -0.947869 -1.929655 -1.403422 17 6 0 -0.620268 0.726111 -1.547799 18 1 0 -0.801735 1.752540 -1.840773 19 1 0 -1.206651 0.021320 -2.125719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353546 0.000000 3 C 2.457192 1.459702 0.000000 4 C 2.861587 2.504190 1.460448 0.000000 5 C 2.437614 2.823767 2.498133 1.460582 0.000000 6 C 1.448686 2.430011 2.849474 2.457457 1.354011 7 H 1.087827 2.137986 3.457194 3.948380 3.397281 8 H 2.134695 1.090366 2.182451 3.476622 3.913962 9 H 3.438216 3.913262 3.472390 2.183495 1.089607 10 H 2.180209 3.392293 3.938662 3.457611 2.136591 11 O 4.863489 4.591383 3.822572 3.251791 3.663079 12 O 4.661822 3.703713 2.656539 3.001979 4.195592 13 S 4.888014 4.263449 3.168930 2.810187 3.761576 14 C 3.692070 2.455896 1.368168 2.462596 3.761091 15 H 4.054890 2.711910 2.151118 3.452791 4.634284 16 H 4.614090 3.458113 2.169614 2.777438 4.217096 17 C 4.230182 3.772915 2.474566 1.374275 2.461082 18 H 4.870518 4.643257 3.463914 2.146805 2.699095 19 H 4.932094 4.229224 2.791320 2.162489 3.445720 6 7 8 9 10 6 C 0.000000 7 H 2.180901 0.000000 8 H 3.433391 2.495550 0.000000 9 H 2.134505 4.306877 5.003351 0.000000 10 H 1.090120 2.463586 4.305312 2.490955 0.000000 11 O 4.437951 5.734222 5.306080 3.820170 5.118148 12 O 4.867195 5.575572 4.039724 4.820320 5.870460 13 S 4.668152 5.860554 4.881735 4.089523 5.551683 14 C 4.214212 4.590213 2.659148 4.634097 5.302945 15 H 4.863403 4.777697 2.463563 5.578334 5.926269 16 H 4.923067 5.570188 3.721642 4.920436 6.006297 17 C 3.696512 5.316068 4.643581 2.664340 4.593257 18 H 4.045251 5.929899 5.589252 2.443916 4.762644 19 H 4.604208 6.013916 4.934550 3.705824 5.557609 11 12 13 14 15 11 O 0.000000 12 O 2.612781 0.000000 13 S 1.425937 1.451660 0.000000 14 C 4.157363 2.104403 3.116387 0.000000 15 H 4.814538 2.533394 3.814135 1.083144 0.000000 16 H 4.315124 2.159245 3.047928 1.084602 1.811029 17 C 3.029626 2.869817 2.323879 2.885327 3.951564 18 H 3.169524 3.705495 2.794745 3.966688 5.028696 19 H 3.623368 2.776818 2.544997 2.694799 3.719594 16 17 18 19 16 H 0.000000 17 C 2.679788 0.000000 18 H 3.710955 1.082737 0.000000 19 H 2.096421 1.083775 1.800632 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 2.780048 0.147854 -0.765496 2 6 0 1.937539 1.172870 -0.497897 3 6 0 0.763179 0.998091 0.351256 4 6 0 0.489142 -0.335522 0.879733 5 6 0 1.426443 -1.402966 0.540134 6 6 0 2.515352 -1.172289 -0.230848 7 1 0 3.664043 0.277670 -1.386035 8 1 0 2.112473 2.170982 -0.900474 9 1 0 1.211598 -2.395276 0.935617 10 1 0 3.218895 -1.968038 -0.476148 11 8 0 -1.819874 -1.382256 -1.156670 12 8 0 -1.765664 1.132906 -0.451227 13 16 0 -2.065978 -0.278020 -0.288689 14 6 0 -0.127266 2.022171 0.525181 15 1 0 -0.054249 2.951768 -0.025926 16 1 0 -0.886404 2.040555 1.299606 17 6 0 -0.679462 -0.619971 1.544629 18 1 0 -0.911599 -1.626198 1.870113 19 1 0 -1.244659 0.130232 2.085290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6583653 0.8106740 0.6885624 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0641986364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\endoInitial product TS optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002084 0.000359 0.002019 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540679024544E-02 A.U. after 15 cycles NFock= 14 Conv=0.24D-08 -V/T= 0.9998 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 0.000013717 0.000027606 -0.000001120 2 6 -0.000050647 0.000013117 0.000010449 3 6 0.000267860 0.000048759 -0.000212728 4 6 0.000001095 0.000004358 0.000253736 5 6 -0.000034947 -0.000004786 0.000004326 6 6 0.000006400 -0.000015237 0.000032007 7 1 0.000000105 0.000003314 -0.000000560 8 1 0.000002013 -0.000002981 -0.000010124 9 1 0.000016191 -0.000007781 -0.000033895 10 1 0.000002752 -0.000003358 -0.000001033 11 8 -0.000006364 0.000020848 0.000016130 12 8 -0.000045019 -0.000138059 -0.000016927 13 16 -0.000065464 0.000133280 0.000106949 14 6 -0.000159310 -0.000081035 -0.000051445 15 1 0.000005636 0.000012535 0.000112538 16 1 0.000030726 -0.000039291 -0.000035215 17 6 0.000045803 0.000026865 -0.000246848 18 1 -0.000007229 0.000032363 0.000038772 19 1 -0.000023318 -0.000030519 0.000034987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267860 RMS 0.000080305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000336424 RMS 0.000071627 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 --- -0.13529 0.00638 0.00875 0.00956 0.01131 Eigenvalues --- 0.01627 0.01724 0.02204 0.02281 0.02393 Eigenvalues --- 0.02605 0.02770 0.03037 0.03252 0.04191 Eigenvalues --- 0.05174 0.06621 0.07275 0.07918 0.08948 Eigenvalues --- 0.10205 0.10287 0.10767 0.10945 0.11170 Eigenvalues --- 0.11234 0.14248 0.14855 0.14996 0.16547 Eigenvalues --- 0.19490 0.21382 0.25814 0.26268 0.26290 Eigenvalues --- 0.26827 0.27423 0.27532 0.27964 0.28075 Eigenvalues --- 0.29667 0.40526 0.41532 0.42881 0.45972 Eigenvalues --- 0.50224 0.60130 0.63723 0.66518 0.70385 Eigenvalues --- 0.79930 Eigenvectors required to have negative eigenvalues: R15 D28 R14 D30 A19 1 0.67967 0.28180 -0.23053 0.22027 0.19993 A24 R9 D20 D17 R6 1 -0.18901 -0.17242 -0.15470 -0.14304 0.14210 RFO step: Lambda0=5.002035114D-07 Lambda=-3.24756017D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00196811 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55783 0.00002 0.00000 0.00011 0.00011 2.55794 R2 2.73762 -0.00003 0.00000 -0.00015 -0.00015 2.73747 R3 2.05569 0.00000 0.00000 -0.00002 -0.00002 2.05567 R4 2.75844 -0.00002 0.00000 -0.00018 -0.00018 2.75826 R5 2.06049 0.00000 0.00000 0.00001 0.00001 2.06050 R6 2.75985 0.00001 0.00000 -0.00032 -0.00032 2.75952 R7 2.58546 0.00021 0.00000 0.00068 0.00068 2.58614 R8 2.76010 -0.00001 0.00000 -0.00006 -0.00006 2.76004 R9 2.59700 0.00008 0.00000 0.00016 0.00016 2.59716 R10 2.55871 0.00001 0.00000 0.00007 0.00007 2.55878 R11 2.05906 0.00000 0.00000 -0.00001 -0.00001 2.05904 R12 2.06003 0.00000 0.00000 -0.00001 -0.00001 2.06002 R13 2.69463 0.00002 0.00000 -0.00006 -0.00006 2.69457 R14 2.74324 0.00015 0.00000 0.00048 0.00048 2.74372 R15 3.97675 0.00015 0.00000 -0.00451 -0.00451 3.97223 R16 2.04685 0.00004 0.00000 0.00023 0.00023 2.04708 R17 2.04960 0.00000 0.00000 -0.00010 -0.00010 2.04950 R18 2.04608 0.00002 0.00000 -0.00004 -0.00004 2.04604 R19 2.04804 0.00001 0.00000 -0.00007 -0.00007 2.04797 A1 2.09832 -0.00001 0.00000 -0.00007 -0.00007 2.09825 A2 2.12730 0.00001 0.00000 0.00001 0.00001 2.12731 A3 2.05754 0.00000 0.00000 0.00006 0.00006 2.05759 A4 2.12364 0.00003 0.00000 0.00010 0.00010 2.12374 A5 2.11806 -0.00001 0.00000 -0.00010 -0.00010 2.11796 A6 2.04144 -0.00002 0.00000 -0.00001 -0.00001 2.04143 A7 2.06100 -0.00003 0.00000 -0.00007 -0.00007 2.06092 A8 2.10358 -0.00009 0.00000 -0.00030 -0.00030 2.10328 A9 2.11224 0.00012 0.00000 0.00004 0.00004 2.11228 A10 2.05196 0.00001 0.00000 0.00008 0.00008 2.05204 A11 2.12191 0.00004 0.00000 0.00012 0.00012 2.12203 A12 2.10240 -0.00004 0.00000 -0.00013 -0.00013 2.10227 A13 2.12230 0.00001 0.00000 0.00001 0.00001 2.12231 A14 2.04277 -0.00001 0.00000 -0.00004 -0.00004 2.04273 A15 2.11811 0.00000 0.00000 0.00003 0.00003 2.11814 A16 2.10870 -0.00001 0.00000 -0.00007 -0.00007 2.10862 A17 2.05356 0.00000 0.00000 0.00005 0.00005 2.05361 A18 2.12092 0.00001 0.00000 0.00003 0.00003 2.12094 A19 2.11745 0.00034 0.00000 0.00091 0.00091 2.11836 A20 2.27681 0.00002 0.00000 0.00016 0.00016 2.27697 A21 1.70260 0.00024 0.00000 0.00142 0.00142 1.70403 A22 2.13393 -0.00006 0.00000 -0.00084 -0.00084 2.13309 A23 2.16396 0.00002 0.00000 0.00013 0.00013 2.16408 A24 1.75084 -0.00022 0.00000 -0.00371 -0.00371 1.74714 A25 1.36283 0.00003 0.00000 0.00280 0.00280 1.36562 A26 1.97788 0.00003 0.00000 0.00066 0.00066 1.97854 A27 2.11777 -0.00001 0.00000 0.00000 0.00000 2.11777 A28 2.14307 0.00000 0.00000 0.00002 0.00001 2.14309 A29 1.96224 0.00003 0.00000 0.00072 0.00072 1.96296 D1 0.02378 -0.00001 0.00000 -0.00032 -0.00032 0.02347 D2 -3.12865 0.00000 0.00000 -0.00071 -0.00071 -3.12936 D3 -3.12581 0.00000 0.00000 -0.00002 -0.00002 -3.12583 D4 0.00494 0.00000 0.00000 -0.00041 -0.00041 0.00453 D5 0.00117 -0.00001 0.00000 0.00044 0.00044 0.00161 D6 3.13709 0.00001 0.00000 0.00087 0.00087 3.13796 D7 -3.13273 -0.00001 0.00000 0.00016 0.00016 -3.13258 D8 0.00319 0.00001 0.00000 0.00058 0.00058 0.00377 D9 -0.03341 0.00001 0.00000 -0.00099 -0.00099 -0.03440 D10 -3.05525 0.00003 0.00000 0.00207 0.00207 -3.05317 D11 3.11857 0.00000 0.00000 -0.00061 -0.00061 3.11796 D12 0.09673 0.00002 0.00000 0.00245 0.00245 0.09918 D13 0.01856 0.00000 0.00000 0.00210 0.00210 0.02066 D14 -2.99745 -0.00005 0.00000 0.00147 0.00147 -2.99598 D15 3.03977 -0.00003 0.00000 -0.00100 -0.00100 3.03877 D16 0.02377 -0.00008 0.00000 -0.00163 -0.00163 0.02214 D17 1.98068 -0.00016 0.00000 -0.00198 -0.00198 1.97870 D18 0.10799 -0.00004 0.00000 0.00186 0.00186 0.10985 D19 -2.89424 0.00003 0.00000 0.00234 0.00234 -2.89190 D20 -1.03761 -0.00013 0.00000 0.00118 0.00118 -1.03642 D21 -2.91030 -0.00002 0.00000 0.00503 0.00503 -2.90528 D22 0.37066 0.00005 0.00000 0.00550 0.00550 0.37616 D23 0.00503 -0.00001 0.00000 -0.00206 -0.00206 0.00298 D24 -3.13743 -0.00003 0.00000 -0.00261 -0.00261 -3.14004 D25 3.02251 0.00005 0.00000 -0.00141 -0.00141 3.02110 D26 -0.11995 0.00002 0.00000 -0.00197 -0.00197 -0.12192 D27 3.06110 0.00000 0.00000 -0.00069 -0.00069 3.06041 D28 -0.47384 0.00007 0.00000 0.00177 0.00177 -0.47207 D29 0.04867 -0.00006 0.00000 -0.00136 -0.00136 0.04732 D30 2.79692 0.00001 0.00000 0.00111 0.00111 2.79803 D31 -0.01558 0.00002 0.00000 0.00079 0.00079 -0.01480 D32 3.13190 0.00000 0.00000 0.00035 0.00035 3.13225 D33 3.12691 0.00004 0.00000 0.00137 0.00137 3.12828 D34 -0.00879 0.00002 0.00000 0.00093 0.00093 -0.00786 D35 -1.78476 -0.00002 0.00000 0.00234 0.00234 -1.78242 D36 0.70141 -0.00005 0.00000 -0.00294 -0.00294 0.69846 D37 2.88053 -0.00010 0.00000 -0.00446 -0.00445 2.87607 D38 -1.44974 -0.00003 0.00000 -0.00290 -0.00290 -1.45264 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.006727 0.001800 NO RMS Displacement 0.001968 0.001200 NO Predicted change in Energy=-1.373632D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.754351 -0.275124 0.797349 2 6 0 1.873845 -1.251748 0.476173 3 6 0 0.726600 -0.995361 -0.389014 4 6 0 0.521506 0.367018 -0.873023 5 6 0 1.497689 1.379010 -0.477866 6 6 0 2.559008 1.073341 0.305469 7 1 0 3.618420 -0.465817 1.430093 8 1 0 1.996808 -2.270301 0.845417 9 1 0 1.335449 2.392843 -0.842622 10 1 0 3.291541 1.827875 0.592562 11 8 0 -1.778352 1.439030 1.161378 12 8 0 -1.820998 -1.048096 0.361015 13 16 0 -2.056085 0.380171 0.247659 14 6 0 -0.204947 -1.972028 -0.615303 15 1 0 -0.185102 -2.921103 -0.093450 16 1 0 -0.946520 -1.931240 -1.405656 17 6 0 -0.620046 0.726696 -1.548563 18 1 0 -0.801806 1.753357 -1.840459 19 1 0 -1.207284 0.021888 -2.125527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353602 0.000000 3 C 2.457229 1.459608 0.000000 4 C 2.861483 2.503909 1.460276 0.000000 5 C 2.437525 2.823574 2.498021 1.460551 0.000000 6 C 1.448608 2.429944 2.849484 2.457468 1.354047 7 H 1.087816 2.138035 3.457194 3.948270 3.397232 8 H 2.134692 1.090372 2.182366 3.476350 3.913779 9 H 3.438144 3.913073 3.472231 2.183436 1.089600 10 H 2.180164 3.392269 3.938664 3.457620 2.136632 11 O 4.859654 4.587847 3.821618 3.252282 3.663764 12 O 4.660653 3.702242 2.656234 3.002119 4.196218 13 S 4.885884 4.261423 3.168718 2.810707 3.762097 14 C 3.692223 2.455912 1.368527 2.462782 3.761292 15 H 4.054023 2.711176 2.151055 3.452357 4.633630 16 H 4.614369 3.457955 2.169968 2.778631 4.218141 17 C 4.230071 3.772704 2.474569 1.374359 2.461039 18 H 4.870217 4.642903 3.463837 2.146863 2.698977 19 H 4.932136 4.228989 2.791089 2.162544 3.445787 6 7 8 9 10 6 C 0.000000 7 H 2.180857 0.000000 8 H 3.433301 2.495523 0.000000 9 H 2.134548 4.306869 5.003177 0.000000 10 H 1.090113 2.463601 4.305266 2.491031 0.000000 11 O 4.436102 5.729380 5.301962 3.823811 5.116499 12 O 4.867035 5.573979 4.037830 4.822029 5.870509 13 S 4.667216 5.857802 4.879370 4.091707 5.550847 14 C 4.214445 4.590257 2.659022 4.634285 5.303172 15 H 4.862598 4.776651 2.462873 5.577755 5.925407 16 H 4.923839 5.570244 3.720951 4.921594 6.007078 17 C 3.696483 5.315926 4.643389 2.664275 4.593204 18 H 4.045058 5.929556 5.588917 2.443866 4.762418 19 H 4.604373 6.013959 4.934252 3.705774 5.557789 11 12 13 14 15 11 O 0.000000 12 O 2.613082 0.000000 13 S 1.425903 1.451916 0.000000 14 C 4.155420 2.102015 3.115165 0.000000 15 H 4.808721 2.528013 3.809901 1.083267 0.000000 16 H 4.317445 2.160041 3.050771 1.084551 1.811483 17 C 3.031975 2.870306 2.325662 2.885549 3.951325 18 H 3.172297 3.705857 2.796264 3.966830 5.028214 19 H 3.624659 2.775680 2.545750 2.694654 3.719595 16 17 18 19 16 H 0.000000 17 C 2.681722 0.000000 18 H 3.712984 1.082715 0.000000 19 H 2.097838 1.083739 1.801016 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 2.778303 0.149459 -0.767034 2 6 0 1.935252 1.173835 -0.498410 3 6 0 0.762412 0.998400 0.352544 4 6 0 0.489684 -0.335396 0.880760 5 6 0 1.428121 -1.401868 0.541370 6 6 0 2.515775 -1.170574 -0.231258 7 1 0 3.661201 0.279875 -1.388988 8 1 0 2.108948 2.172044 -0.901299 9 1 0 1.215478 -2.393853 0.938830 10 1 0 3.220022 -1.965652 -0.476684 11 8 0 -1.817057 -1.381944 -1.159099 12 8 0 -1.766429 1.132318 -0.449085 13 16 0 -2.065224 -0.279525 -0.289453 14 6 0 -0.129894 2.021530 0.525351 15 1 0 -0.059435 2.949193 -0.029576 16 1 0 -0.886804 2.041315 1.301847 17 6 0 -0.678494 -0.621130 1.546027 18 1 0 -0.909864 -1.627753 1.870760 19 1 0 -1.245038 0.128694 2.085731 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575372 0.8108782 0.6890114 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0728491857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\endoInitial product TS optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000133 -0.000021 -0.000393 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824833081E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9998 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 0.000001062 0.000006256 -0.000000277 2 6 -0.000008720 -0.000006930 -0.000009736 3 6 0.000030681 0.000010682 -0.000037080 4 6 0.000008530 -0.000007003 0.000024589 5 6 -0.000004761 -0.000000055 -0.000001840 6 6 0.000000588 -0.000003366 0.000003378 7 1 -0.000000948 -0.000000075 0.000000456 8 1 0.000000706 0.000000434 0.000000059 9 1 0.000001925 -0.000000723 -0.000001595 10 1 0.000000147 0.000000098 -0.000000560 11 8 0.000003289 -0.000002407 -0.000007635 12 8 0.000016788 -0.000043547 -0.000035079 13 16 0.000024876 0.000033621 -0.000026231 14 6 -0.000093629 0.000037608 0.000079027 15 1 0.000032725 -0.000011534 -0.000007114 16 1 0.000014845 -0.000003155 -0.000014072 17 6 -0.000022740 -0.000011416 0.000016459 18 1 -0.000003968 -0.000005623 0.000008228 19 1 -0.000001395 0.000007134 0.000009023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093629 RMS 0.000022428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135361 RMS 0.000026785 Search for a saddle point. Step number 5 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 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.13644 0.00629 0.00864 0.00881 0.01108 Eigenvalues --- 0.01652 0.01806 0.02184 0.02282 0.02331 Eigenvalues --- 0.02664 0.02778 0.03039 0.03235 0.04162 Eigenvalues --- 0.05172 0.06598 0.07275 0.07912 0.08952 Eigenvalues --- 0.10214 0.10286 0.10767 0.10945 0.11170 Eigenvalues --- 0.11234 0.14248 0.14855 0.14994 0.16548 Eigenvalues --- 0.19491 0.21318 0.25816 0.26268 0.26291 Eigenvalues --- 0.26826 0.27424 0.27531 0.27963 0.28075 Eigenvalues --- 0.29670 0.40524 0.41543 0.42884 0.45974 Eigenvalues --- 0.50261 0.60267 0.63723 0.66519 0.70392 Eigenvalues --- 0.80134 Eigenvectors required to have negative eigenvalues: R15 D28 R14 D30 A19 1 0.67412 0.27968 -0.23208 0.22257 0.20355 R9 A24 D20 D22 R6 1 -0.17339 -0.17172 -0.16898 -0.16146 0.14294 RFO step: Lambda0=1.804362855D-07 Lambda=-2.02356357D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039302 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55794 0.00001 0.00000 -0.00003 -0.00003 2.55791 R2 2.73747 0.00000 0.00000 0.00004 0.00004 2.73751 R3 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75826 -0.00001 0.00000 0.00006 0.00006 2.75832 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75952 -0.00004 0.00000 0.00006 0.00006 2.75958 R7 2.58614 0.00000 0.00000 -0.00010 -0.00010 2.58604 R8 2.76004 -0.00001 0.00000 0.00005 0.00005 2.76009 R9 2.59716 0.00000 0.00000 -0.00009 -0.00009 2.59707 R10 2.55878 0.00000 0.00000 -0.00003 -0.00003 2.55875 R11 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.69457 -0.00001 0.00000 -0.00004 -0.00004 2.69453 R14 2.74372 0.00003 0.00000 -0.00011 -0.00011 2.74362 R15 3.97223 -0.00007 0.00000 0.00116 0.00116 3.97340 R16 2.04708 0.00001 0.00000 0.00003 0.00003 2.04710 R17 2.04950 0.00000 0.00000 -0.00002 -0.00002 2.04949 R18 2.04604 -0.00001 0.00000 -0.00001 -0.00001 2.04602 R19 2.04797 -0.00001 0.00000 -0.00003 -0.00003 2.04794 A1 2.09825 0.00000 0.00000 0.00001 0.00001 2.09826 A2 2.12731 0.00000 0.00000 0.00001 0.00001 2.12732 A3 2.05759 0.00000 0.00000 -0.00002 -0.00002 2.05758 A4 2.12374 -0.00001 0.00000 0.00003 0.00003 2.12377 A5 2.11796 0.00000 0.00000 -0.00001 -0.00001 2.11795 A6 2.04143 0.00000 0.00000 -0.00002 -0.00002 2.04142 A7 2.06092 0.00001 0.00000 -0.00005 -0.00005 2.06088 A8 2.10328 0.00003 0.00000 -0.00010 -0.00010 2.10318 A9 2.11228 -0.00003 0.00000 0.00013 0.00013 2.11242 A10 2.05204 0.00001 0.00000 0.00001 0.00001 2.05205 A11 2.12203 -0.00003 0.00000 0.00006 0.00006 2.12208 A12 2.10227 0.00002 0.00000 -0.00004 -0.00004 2.10223 A13 2.12231 -0.00001 0.00000 0.00001 0.00001 2.12232 A14 2.04273 0.00000 0.00000 -0.00002 -0.00002 2.04272 A15 2.11814 0.00000 0.00000 0.00000 0.00000 2.11814 A16 2.10862 0.00000 0.00000 -0.00001 -0.00001 2.10862 A17 2.05361 0.00000 0.00000 -0.00001 -0.00001 2.05360 A18 2.12094 0.00000 0.00000 0.00002 0.00002 2.12096 A19 2.11836 -0.00014 0.00000 -0.00006 -0.00006 2.11830 A20 2.27697 0.00001 0.00000 0.00015 0.00015 2.27712 A21 1.70403 -0.00006 0.00000 0.00023 0.00023 1.70425 A22 2.13309 -0.00001 0.00000 -0.00016 -0.00016 2.13293 A23 2.16408 0.00000 0.00000 0.00006 0.00006 2.16415 A24 1.74714 0.00009 0.00000 0.00076 0.00076 1.74789 A25 1.36562 -0.00001 0.00000 -0.00068 -0.00068 1.36495 A26 1.97854 0.00001 0.00000 0.00006 0.00006 1.97860 A27 2.11777 0.00000 0.00000 0.00006 0.00006 2.11784 A28 2.14309 0.00001 0.00000 0.00008 0.00008 2.14317 A29 1.96296 0.00000 0.00000 0.00006 0.00006 1.96302 D1 0.02347 0.00000 0.00000 -0.00006 -0.00006 0.02341 D2 -3.12936 0.00000 0.00000 -0.00003 -0.00003 -3.12939 D3 -3.12583 0.00000 0.00000 -0.00003 -0.00003 -3.12586 D4 0.00453 0.00000 0.00000 -0.00001 -0.00001 0.00452 D5 0.00161 0.00000 0.00000 -0.00009 -0.00009 0.00153 D6 3.13796 0.00000 0.00000 -0.00005 -0.00005 3.13791 D7 -3.13258 0.00001 0.00000 -0.00011 -0.00011 -3.13269 D8 0.00377 0.00000 0.00000 -0.00007 -0.00007 0.00369 D9 -0.03440 -0.00001 0.00000 0.00023 0.00023 -0.03417 D10 -3.05317 0.00000 0.00000 0.00036 0.00036 -3.05281 D11 3.11796 -0.00001 0.00000 0.00020 0.00020 3.11816 D12 0.09918 0.00001 0.00000 0.00034 0.00034 0.09952 D13 0.02066 0.00001 0.00000 -0.00025 -0.00025 0.02041 D14 -2.99598 0.00003 0.00000 -0.00050 -0.00050 -2.99647 D15 3.03877 0.00000 0.00000 -0.00040 -0.00040 3.03837 D16 0.02214 0.00002 0.00000 -0.00065 -0.00065 0.02149 D17 1.97870 0.00007 0.00000 0.00057 0.00057 1.97928 D18 0.10985 0.00001 0.00000 -0.00046 -0.00046 0.10939 D19 -2.89190 0.00002 0.00000 -0.00009 -0.00009 -2.89199 D20 -1.03642 0.00009 0.00000 0.00072 0.00072 -1.03570 D21 -2.90528 0.00002 0.00000 -0.00031 -0.00031 -2.90559 D22 0.37616 0.00003 0.00000 0.00006 0.00006 0.37622 D23 0.00298 0.00000 0.00000 0.00012 0.00012 0.00310 D24 -3.14004 0.00000 0.00000 0.00009 0.00009 -3.13995 D25 3.02110 -0.00002 0.00000 0.00037 0.00037 3.02147 D26 -0.12192 -0.00002 0.00000 0.00034 0.00034 -0.12158 D27 3.06041 -0.00002 0.00000 0.00011 0.00011 3.06052 D28 -0.47207 0.00000 0.00000 0.00078 0.00078 -0.47129 D29 0.04732 0.00000 0.00000 -0.00014 -0.00014 0.04718 D30 2.79803 0.00001 0.00000 0.00052 0.00052 2.79856 D31 -0.01480 0.00000 0.00000 0.00005 0.00005 -0.01475 D32 3.13225 0.00000 0.00000 0.00001 0.00001 3.13226 D33 3.12828 -0.00001 0.00000 0.00008 0.00008 3.12836 D34 -0.00786 0.00000 0.00000 0.00004 0.00004 -0.00782 D35 -1.78242 0.00001 0.00000 0.00060 0.00060 -1.78182 D36 0.69846 0.00001 0.00000 -0.00080 -0.00080 0.69766 D37 2.87607 0.00001 0.00000 -0.00069 -0.00069 2.87538 D38 -1.45264 0.00000 0.00000 -0.00082 -0.00082 -1.45346 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001524 0.001800 YES RMS Displacement 0.000393 0.001200 YES Predicted change in Energy=-1.095998D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4596 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,14) 1.3685 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,17) 1.3744 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0901 -DE/DX = 0.0 ! ! R13 R(11,13) 1.4259 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4519 -DE/DX = 0.0 ! ! R15 R(12,14) 2.102 -DE/DX = -0.0001 ! ! R16 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0846 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0827 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0837 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2211 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.886 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.8915 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6813 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3504 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.9654 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0823 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.5092 -DE/DX = 0.0 ! ! A9 A(4,3,14) 121.0249 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5735 -DE/DX = 0.0 ! ! A11 A(3,4,17) 121.5832 -DE/DX = 0.0 ! ! A12 A(5,4,17) 120.4512 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.5995 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.04 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3604 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8152 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.6631 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.521 -DE/DX = 0.0 ! ! A19 A(13,12,14) 121.3729 -DE/DX = -0.0001 ! ! A20 A(11,13,12) 130.4607 -DE/DX = 0.0 ! ! A21 A(3,14,12) 97.6335 -DE/DX = -0.0001 ! ! A22 A(3,14,15) 122.2171 -DE/DX = 0.0 ! ! A23 A(3,14,16) 123.9929 -DE/DX = 0.0 ! ! A24 A(12,14,15) 100.1036 -DE/DX = 0.0001 ! ! A25 A(12,14,16) 78.2444 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.3619 -DE/DX = 0.0 ! ! A27 A(4,17,18) 121.3395 -DE/DX = 0.0 ! ! A28 A(4,17,19) 122.7897 -DE/DX = 0.0 ! ! A29 A(18,17,19) 112.4691 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.3446 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.2992 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.0968 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.2594 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0924 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.7918 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.4835 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.2158 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.9709 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -174.934 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 178.646 -DE/DX = 0.0 ! ! D12 D(8,2,3,14) 5.6829 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1838 -DE/DX = 0.0 ! ! D14 D(2,3,4,17) -171.6568 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 174.1089 -DE/DX = 0.0 ! ! D16 D(14,3,4,17) 1.2683 -DE/DX = 0.0 ! ! D17 D(2,3,14,12) 113.3713 -DE/DX = 0.0001 ! ! D18 D(2,3,14,15) 6.294 -DE/DX = 0.0 ! ! D19 D(2,3,14,16) -165.6936 -DE/DX = 0.0 ! ! D20 D(4,3,14,12) -59.3827 -DE/DX = 0.0001 ! ! D21 D(4,3,14,15) -166.4601 -DE/DX = 0.0 ! ! D22 D(4,3,14,16) 21.5524 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1707 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.9109 -DE/DX = 0.0 ! ! D25 D(17,4,5,6) 173.0963 -DE/DX = 0.0 ! ! D26 D(17,4,5,9) -6.9853 -DE/DX = 0.0 ! ! D27 D(3,4,17,18) 175.3484 -DE/DX = 0.0 ! ! D28 D(3,4,17,19) -27.0473 -DE/DX = 0.0 ! ! D29 D(5,4,17,18) 2.7112 -DE/DX = 0.0 ! ! D30 D(5,4,17,19) 160.3154 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.8479 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 179.4645 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.2372 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.4505 -DE/DX = 0.0 ! ! D35 D(14,12,13,11) -102.1253 -DE/DX = 0.0 ! ! D36 D(13,12,14,3) 40.0191 -DE/DX = 0.0 ! ! D37 D(13,12,14,15) 164.7868 -DE/DX = 0.0 ! ! D38 D(13,12,14,16) -83.2303 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.754351 -0.275124 0.797349 2 6 0 1.873845 -1.251748 0.476173 3 6 0 0.726600 -0.995361 -0.389014 4 6 0 0.521506 0.367018 -0.873023 5 6 0 1.497689 1.379010 -0.477866 6 6 0 2.559008 1.073341 0.305469 7 1 0 3.618420 -0.465817 1.430093 8 1 0 1.996808 -2.270301 0.845417 9 1 0 1.335449 2.392843 -0.842622 10 1 0 3.291541 1.827875 0.592562 11 8 0 -1.778352 1.439030 1.161378 12 8 0 -1.820998 -1.048096 0.361015 13 16 0 -2.056085 0.380171 0.247659 14 6 0 -0.204947 -1.972028 -0.615303 15 1 0 -0.185102 -2.921103 -0.093450 16 1 0 -0.946520 -1.931240 -1.405656 17 6 0 -0.620046 0.726696 -1.548563 18 1 0 -0.801806 1.753357 -1.840459 19 1 0 -1.207284 0.021888 -2.125527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353602 0.000000 3 C 2.457229 1.459608 0.000000 4 C 2.861483 2.503909 1.460276 0.000000 5 C 2.437525 2.823574 2.498021 1.460551 0.000000 6 C 1.448608 2.429944 2.849484 2.457468 1.354047 7 H 1.087816 2.138035 3.457194 3.948270 3.397232 8 H 2.134692 1.090372 2.182366 3.476350 3.913779 9 H 3.438144 3.913073 3.472231 2.183436 1.089600 10 H 2.180164 3.392269 3.938664 3.457620 2.136632 11 O 4.859654 4.587847 3.821618 3.252282 3.663764 12 O 4.660653 3.702242 2.656234 3.002119 4.196218 13 S 4.885884 4.261423 3.168718 2.810707 3.762097 14 C 3.692223 2.455912 1.368527 2.462782 3.761292 15 H 4.054023 2.711176 2.151055 3.452357 4.633630 16 H 4.614369 3.457955 2.169968 2.778631 4.218141 17 C 4.230071 3.772704 2.474569 1.374359 2.461039 18 H 4.870217 4.642903 3.463837 2.146863 2.698977 19 H 4.932136 4.228989 2.791089 2.162544 3.445787 6 7 8 9 10 6 C 0.000000 7 H 2.180857 0.000000 8 H 3.433301 2.495523 0.000000 9 H 2.134548 4.306869 5.003177 0.000000 10 H 1.090113 2.463601 4.305266 2.491031 0.000000 11 O 4.436102 5.729380 5.301962 3.823811 5.116499 12 O 4.867035 5.573979 4.037830 4.822029 5.870509 13 S 4.667216 5.857802 4.879370 4.091707 5.550847 14 C 4.214445 4.590257 2.659022 4.634285 5.303172 15 H 4.862598 4.776651 2.462873 5.577755 5.925407 16 H 4.923839 5.570244 3.720951 4.921594 6.007078 17 C 3.696483 5.315926 4.643389 2.664275 4.593204 18 H 4.045058 5.929556 5.588917 2.443866 4.762418 19 H 4.604373 6.013959 4.934252 3.705774 5.557789 11 12 13 14 15 11 O 0.000000 12 O 2.613082 0.000000 13 S 1.425903 1.451916 0.000000 14 C 4.155420 2.102015 3.115165 0.000000 15 H 4.808721 2.528013 3.809901 1.083267 0.000000 16 H 4.317445 2.160041 3.050771 1.084551 1.811483 17 C 3.031975 2.870306 2.325662 2.885549 3.951325 18 H 3.172297 3.705857 2.796264 3.966830 5.028214 19 H 3.624659 2.775680 2.545750 2.694654 3.719595 16 17 18 19 16 H 0.000000 17 C 2.681722 0.000000 18 H 3.712984 1.082715 0.000000 19 H 2.097838 1.083739 1.801016 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 2.778303 0.149459 -0.767034 2 6 0 1.935252 1.173835 -0.498410 3 6 0 0.762412 0.998400 0.352544 4 6 0 0.489684 -0.335396 0.880760 5 6 0 1.428121 -1.401868 0.541370 6 6 0 2.515775 -1.170574 -0.231258 7 1 0 3.661201 0.279875 -1.388988 8 1 0 2.108948 2.172044 -0.901299 9 1 0 1.215478 -2.393853 0.938830 10 1 0 3.220022 -1.965652 -0.476684 11 8 0 -1.817057 -1.381944 -1.159099 12 8 0 -1.766429 1.132318 -0.449085 13 16 0 -2.065224 -0.279525 -0.289453 14 6 0 -0.129894 2.021530 0.525351 15 1 0 -0.059435 2.949193 -0.029576 16 1 0 -0.886804 2.041315 1.301847 17 6 0 -0.678494 -0.621130 1.546027 18 1 0 -0.909864 -1.627753 1.870760 19 1 0 -1.245038 0.128694 2.085731 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575372 0.8108782 0.6890114 ********************************************************************** 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 -- -1.16684 -1.09743 -1.08150 -1.01589 -0.98974 Alpha occ. eigenvalues -- -0.90292 -0.84634 -0.77303 -0.74642 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59126 -0.56413 -0.54223 Alpha occ. eigenvalues -- -0.53457 -0.52714 -0.51714 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47865 -0.45414 -0.43963 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37823 -0.34186 -0.31059 Alpha virt. eigenvalues -- -0.03546 -0.00815 0.02267 0.03183 0.04514 Alpha virt. eigenvalues -- 0.09322 0.10417 0.14094 0.14312 0.15868 Alpha virt. eigenvalues -- 0.16930 0.18168 0.18729 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20815 0.21281 0.21435 0.21469 0.22319 Alpha virt. eigenvalues -- 0.22499 0.22677 0.23314 0.28452 0.29396 Alpha virt. eigenvalues -- 0.30001 0.30515 0.33593 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16684 -1.09743 -1.08150 -1.01589 -0.98974 1 1 C 1S 0.01507 0.27695 -0.16401 0.36619 0.17686 2 1PX -0.00852 -0.09260 0.04627 -0.03899 -0.04933 3 1PY -0.00031 -0.00297 0.00638 -0.04773 0.13496 4 1PZ 0.00495 0.06170 -0.03270 0.03947 -0.00470 5 2 C 1S 0.02358 0.30728 -0.15139 0.14481 0.38245 6 1PX -0.01038 -0.03226 -0.00486 0.13183 -0.03099 7 1PY -0.00768 -0.09035 0.05328 -0.10970 0.01345 8 1PZ 0.00675 0.04649 -0.01381 -0.05440 0.01745 9 3 C 1S 0.06826 0.38391 -0.10945 -0.27894 0.29195 10 1PX -0.02355 0.01062 -0.04880 0.16613 0.03750 11 1PY -0.01773 -0.05941 0.03623 -0.04586 0.19156 12 1PZ 0.00482 -0.00586 0.01390 -0.08312 -0.08855 13 4 C 1S 0.09733 0.38051 -0.12657 -0.27187 -0.31005 14 1PX -0.03426 0.03686 -0.04719 0.15040 0.04020 15 1PY 0.00679 0.03575 0.01155 -0.08263 0.18562 16 1PZ -0.00919 -0.04395 0.02570 -0.06008 -0.06054 17 5 C 1S 0.03683 0.30300 -0.16226 0.15006 -0.36708 18 1PX -0.01455 0.00721 -0.01905 0.15418 0.04007 19 1PY 0.01572 0.10462 -0.04553 -0.00646 -0.01963 20 1PZ 0.00064 -0.03300 0.02464 -0.09602 -0.01963 21 6 C 1S 0.01747 0.28021 -0.16935 0.37491 -0.15789 22 1PX -0.00950 -0.07617 0.03871 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0.05073 0.14542 0.10902 -0.12681 24 1PZ 0.09577 -0.12553 -0.13064 -0.02709 0.00516 25 7 H 1S -0.12716 0.19358 0.05818 0.12450 -0.15389 26 8 H 1S -0.12570 -0.06551 -0.24985 -0.04266 0.05750 27 9 H 1S 0.11606 -0.07447 -0.25269 0.02442 -0.06670 28 10 H 1S 0.15058 0.18162 0.05578 -0.11081 0.16358 29 11 O 1S 0.06579 -0.01844 -0.00151 0.40032 0.31358 30 1PX -0.00669 0.00848 0.00028 0.03155 0.03580 31 1PY 0.00565 -0.00716 0.00766 -0.14185 -0.15208 32 1PZ -0.01139 0.02218 -0.01041 -0.13649 -0.11188 33 12 O 1S 0.05737 -0.05197 -0.03181 0.41802 0.29721 34 1PX 0.03532 0.04911 -0.00436 0.07445 0.01842 35 1PY 0.03727 0.03401 -0.03266 0.25311 0.15714 36 1PZ 0.00904 0.05791 -0.01114 -0.02181 -0.04163 37 13 S 1S -0.04029 0.03297 -0.00673 -0.41637 -0.31012 38 1PX -0.01673 0.03052 0.00520 0.01561 0.02094 39 1PY 0.00272 -0.03439 0.01495 -0.00281 -0.00065 40 1PZ -0.05381 0.07901 -0.02592 -0.08780 -0.00342 41 1D 0 -0.00179 0.00710 -0.00204 -0.00190 0.00134 42 1D+1 -0.00519 0.00551 -0.00103 -0.00489 0.00107 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0.02580 44 1D+2 -0.04060 0.00247 -0.05448 -0.01565 0.00857 45 1D-2 0.00599 -0.00167 -0.00102 -0.00283 -0.00703 46 14 C 1S -0.02748 -0.02140 0.01521 -0.03225 -0.04344 47 1PX -0.13854 0.10990 0.10587 0.15898 -0.01858 48 1PY 0.10629 -0.08581 -0.26477 0.25738 -0.12932 49 1PZ 0.09415 -0.08809 0.07976 -0.37953 0.16303 50 15 H 1S 0.01202 -0.01748 -0.18848 0.29776 -0.17242 51 16 H 1S 0.12444 -0.11238 -0.01154 -0.27510 0.09293 52 17 C 1S -0.06371 0.02044 -0.01741 0.02970 -0.02586 53 1PX -0.20493 -0.13092 0.18684 0.00470 0.06017 54 1PY 0.00216 0.02113 -0.13503 0.43018 0.39014 55 1PZ 0.02490 0.09376 -0.20392 -0.08199 0.05966 56 18 H 1S 0.00488 0.02788 0.00637 -0.28418 -0.27259 57 19 H 1S 0.07307 0.09729 -0.20776 0.17854 0.18942 21 22 23 24 25 O O O O O Eigenvalues -- -0.47865 -0.45414 -0.43963 -0.43349 -0.42443 1 1 C 1S 0.00547 -0.02911 -0.00096 0.01795 0.00649 2 1PX 0.19347 -0.25693 -0.16009 -0.03877 -0.02861 3 1PY 0.20730 0.09997 -0.07002 -0.25506 -0.03215 4 1PZ 0.22909 0.15157 -0.08860 0.17819 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0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.826687 Mulliken charges: 1 1 C -0.209148 2 C -0.079148 3 C -0.142175 4 C 0.191657 5 C -0.243091 6 C -0.058227 7 H 0.153608 8 H 0.143506 9 H 0.161788 10 H 0.142538 11 O -0.621940 12 O -0.645478 13 S 1.191567 14 C -0.101086 15 H 0.147429 16 H 0.151074 17 C -0.529787 18 H 0.173601 19 H 0.173313 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055540 2 C 0.064357 3 C -0.142175 4 C 0.191657 5 C -0.081304 6 C 0.084311 11 O -0.621940 12 O -0.645478 13 S 1.191567 14 C 0.197417 17 C -0.182872 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4327 Y= 1.4001 Z= 2.4973 Tot= 2.8955 N-N= 3.410728491857D+02 E-N=-6.107259777911D+02 KE=-3.438866059854D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166840 -0.910253 2 O -1.097434 -1.073401 3 O -1.081498 -0.901408 4 O -1.015893 -1.014776 5 O -0.989743 -1.004404 6 O -0.902925 -0.910530 7 O -0.846340 -0.860971 8 O -0.773031 -0.778207 9 O -0.746422 -0.663255 10 O -0.713354 -0.678540 11 O -0.633005 -0.623536 12 O -0.610598 -0.581176 13 O -0.591261 -0.608782 14 O -0.564135 -0.457128 15 O -0.542234 -0.411866 16 O -0.534575 -0.438538 17 O -0.527140 -0.524087 18 O -0.517141 -0.439591 19 O -0.510293 -0.510706 20 O -0.496218 -0.483928 21 O -0.478648 -0.444106 22 O -0.454135 -0.442641 23 O -0.439628 -0.332857 24 O -0.433486 -0.429751 25 O -0.424428 -0.287582 26 O -0.399846 -0.381472 27 O -0.378230 -0.372059 28 O -0.341864 -0.293171 29 O -0.310594 -0.335609 30 V -0.035460 -0.293155 31 V -0.008146 -0.172521 32 V 0.022667 -0.138815 33 V 0.031829 -0.272310 34 V 0.045144 -0.197212 35 V 0.093216 -0.224175 36 V 0.104174 -0.046812 37 V 0.140937 -0.216691 38 V 0.143122 -0.210906 39 V 0.158681 -0.229712 40 V 0.169298 -0.198196 41 V 0.181679 -0.213943 42 V 0.187292 -0.207642 43 V 0.193698 -0.211951 44 V 0.206812 -0.223391 45 V 0.208147 -0.236830 46 V 0.212812 -0.253465 47 V 0.214345 -0.248254 48 V 0.214691 -0.242210 49 V 0.223194 -0.221069 50 V 0.224987 -0.220817 51 V 0.226768 -0.233546 52 V 0.233137 -0.242244 53 V 0.284522 -0.064592 54 V 0.293962 -0.120918 55 V 0.300005 -0.096048 56 V 0.305154 -0.103164 57 V 0.335933 -0.038823 Total kinetic energy from orbitals=-3.438866059854D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RPM6|ZDO|C8H8O2S1|JR3915|24-Jan-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,2.7543506705, -0.2751243767,0.7973489322|C,1.873844976,-1.251748398,0.4761734458|C,0 .72659992,-0.9953613798,-0.3890143164|C,0.5215056341,0.3670184554,-0.8 730228984|C,1.4976894685,1.37900957,-0.4778658959|C,2.559008,1.0733412 267,0.3054691084|H,3.6184201443,-0.465816567,1.4300926254|H,1.99680804 75,-2.2703010846,0.8454168117|H,1.3354493541,2.3928430008,-0.842621972 8|H,3.2915409453,1.8278746347,0.5925616802|O,-1.7783519002,1.439030371 9,1.1613776281|O,-1.8209975176,-1.0480959921,0.361014657|S,-2.05608461 55,0.3801708439,0.2476594689|C,-0.2049472355,-1.9720282806,-0.61530343 95|H,-0.1851016335,-2.9211029406,-0.093450366|H,-0.9465203722,-1.93124 02293,-1.4056559812|C,-0.6200462826,0.7266959338,-1.5485632374|H,-0.80 18057594,1.7533569797,-1.840459033|H,-1.2072838439,0.0218882316,-2.125 5272172||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054082|RMSD=4.327e- 009|RMSF=2.243e-005|Dipole=0.1659528,-0.5222488,-0.9987245|PG=C01 [X(C 8H8O2S1)]||@ ONE THORN OF EXPERIENCE IS WORTH A WHOLE WILDERNESS OF WARNING.... LOWELL - AMONG MY BOOKS Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 11:19:59 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\endoInitial product TS optimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.7543506705,-0.2751243767,0.7973489322 C,0,1.873844976,-1.251748398,0.4761734458 C,0,0.72659992,-0.9953613798,-0.3890143164 C,0,0.5215056341,0.3670184554,-0.8730228984 C,0,1.4976894685,1.37900957,-0.4778658959 C,0,2.559008,1.0733412267,0.3054691084 H,0,3.6184201443,-0.465816567,1.4300926254 H,0,1.9968080475,-2.2703010846,0.8454168117 H,0,1.3354493541,2.3928430008,-0.8426219728 H,0,3.2915409453,1.8278746347,0.5925616802 O,0,-1.7783519002,1.4390303719,1.1613776281 O,0,-1.8209975176,-1.0480959921,0.361014657 S,0,-2.0560846155,0.3801708439,0.2476594689 C,0,-0.2049472355,-1.9720282806,-0.6153034395 H,0,-0.1851016335,-2.9211029406,-0.093450366 H,0,-0.9465203722,-1.9312402293,-1.4056559812 C,0,-0.6200462826,0.7266959338,-1.5485632374 H,0,-0.8018057594,1.7533569797,-1.840459033 H,0,-1.2072838439,0.0218882316,-2.1255272172 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4596 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.3685 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,17) 1.3744 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.354 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.4259 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4519 calculate D2E/DX2 analytically ! ! R15 R(12,14) 2.102 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0846 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0827 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0837 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2211 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.886 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.8915 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6813 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3504 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.9654 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.0823 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.5092 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 121.0249 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5735 calculate D2E/DX2 analytically ! ! A11 A(3,4,17) 121.5832 calculate D2E/DX2 analytically ! ! A12 A(5,4,17) 120.4512 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.5995 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.04 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3604 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8152 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.6631 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.521 calculate D2E/DX2 analytically ! ! A19 A(13,12,14) 121.3729 calculate D2E/DX2 analytically ! ! A20 A(11,13,12) 130.4607 calculate D2E/DX2 analytically ! ! A21 A(3,14,12) 97.6335 calculate D2E/DX2 analytically ! ! A22 A(3,14,15) 122.2171 calculate D2E/DX2 analytically ! ! A23 A(3,14,16) 123.9929 calculate D2E/DX2 analytically ! ! A24 A(12,14,15) 100.1036 calculate D2E/DX2 analytically ! ! A25 A(12,14,16) 78.2444 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.3619 calculate D2E/DX2 analytically ! ! A27 A(4,17,18) 121.3395 calculate D2E/DX2 analytically ! ! A28 A(4,17,19) 122.7897 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 112.4691 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.3446 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.2992 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.0968 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.2594 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0924 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.7918 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.4835 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.2158 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.9709 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -174.934 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 178.646 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,14) 5.6829 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.1838 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,17) -171.6568 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 174.1089 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,17) 1.2683 calculate D2E/DX2 analytically ! ! D17 D(2,3,14,12) 113.3713 calculate D2E/DX2 analytically ! ! D18 D(2,3,14,15) 6.294 calculate D2E/DX2 analytically ! ! D19 D(2,3,14,16) -165.6936 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,12) -59.3827 calculate D2E/DX2 analytically ! ! D21 D(4,3,14,15) -166.4601 calculate D2E/DX2 analytically ! ! D22 D(4,3,14,16) 21.5524 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.1707 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.9109 calculate D2E/DX2 analytically ! ! D25 D(17,4,5,6) 173.0963 calculate D2E/DX2 analytically ! ! D26 D(17,4,5,9) -6.9853 calculate D2E/DX2 analytically ! ! D27 D(3,4,17,18) 175.3484 calculate D2E/DX2 analytically ! ! D28 D(3,4,17,19) -27.0473 calculate D2E/DX2 analytically ! ! D29 D(5,4,17,18) 2.7112 calculate D2E/DX2 analytically ! ! D30 D(5,4,17,19) 160.3154 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.8479 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 179.4645 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.2372 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.4505 calculate D2E/DX2 analytically ! ! D35 D(14,12,13,11) -102.1253 calculate D2E/DX2 analytically ! ! D36 D(13,12,14,3) 40.0191 calculate D2E/DX2 analytically ! ! D37 D(13,12,14,15) 164.7868 calculate D2E/DX2 analytically ! ! D38 D(13,12,14,16) -83.2303 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 2.754351 -0.275124 0.797349 2 6 0 1.873845 -1.251748 0.476173 3 6 0 0.726600 -0.995361 -0.389014 4 6 0 0.521506 0.367018 -0.873023 5 6 0 1.497689 1.379010 -0.477866 6 6 0 2.559008 1.073341 0.305469 7 1 0 3.618420 -0.465817 1.430093 8 1 0 1.996808 -2.270301 0.845417 9 1 0 1.335449 2.392843 -0.842622 10 1 0 3.291541 1.827875 0.592562 11 8 0 -1.778352 1.439030 1.161378 12 8 0 -1.820998 -1.048096 0.361015 13 16 0 -2.056085 0.380171 0.247659 14 6 0 -0.204947 -1.972028 -0.615303 15 1 0 -0.185102 -2.921103 -0.093450 16 1 0 -0.946520 -1.931240 -1.405656 17 6 0 -0.620046 0.726696 -1.548563 18 1 0 -0.801806 1.753357 -1.840459 19 1 0 -1.207284 0.021888 -2.125527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353602 0.000000 3 C 2.457229 1.459608 0.000000 4 C 2.861483 2.503909 1.460276 0.000000 5 C 2.437525 2.823574 2.498021 1.460551 0.000000 6 C 1.448608 2.429944 2.849484 2.457468 1.354047 7 H 1.087816 2.138035 3.457194 3.948270 3.397232 8 H 2.134692 1.090372 2.182366 3.476350 3.913779 9 H 3.438144 3.913073 3.472231 2.183436 1.089600 10 H 2.180164 3.392269 3.938664 3.457620 2.136632 11 O 4.859654 4.587847 3.821618 3.252282 3.663764 12 O 4.660653 3.702242 2.656234 3.002119 4.196218 13 S 4.885884 4.261423 3.168718 2.810707 3.762097 14 C 3.692223 2.455912 1.368527 2.462782 3.761292 15 H 4.054023 2.711176 2.151055 3.452357 4.633630 16 H 4.614369 3.457955 2.169968 2.778631 4.218141 17 C 4.230071 3.772704 2.474569 1.374359 2.461039 18 H 4.870217 4.642903 3.463837 2.146863 2.698977 19 H 4.932136 4.228989 2.791089 2.162544 3.445787 6 7 8 9 10 6 C 0.000000 7 H 2.180857 0.000000 8 H 3.433301 2.495523 0.000000 9 H 2.134548 4.306869 5.003177 0.000000 10 H 1.090113 2.463601 4.305266 2.491031 0.000000 11 O 4.436102 5.729380 5.301962 3.823811 5.116499 12 O 4.867035 5.573979 4.037830 4.822029 5.870509 13 S 4.667216 5.857802 4.879370 4.091707 5.550847 14 C 4.214445 4.590257 2.659022 4.634285 5.303172 15 H 4.862598 4.776651 2.462873 5.577755 5.925407 16 H 4.923839 5.570244 3.720951 4.921594 6.007078 17 C 3.696483 5.315926 4.643389 2.664275 4.593204 18 H 4.045058 5.929556 5.588917 2.443866 4.762418 19 H 4.604373 6.013959 4.934252 3.705774 5.557789 11 12 13 14 15 11 O 0.000000 12 O 2.613082 0.000000 13 S 1.425903 1.451916 0.000000 14 C 4.155420 2.102015 3.115165 0.000000 15 H 4.808721 2.528013 3.809901 1.083267 0.000000 16 H 4.317445 2.160041 3.050771 1.084551 1.811483 17 C 3.031975 2.870306 2.325662 2.885549 3.951325 18 H 3.172297 3.705857 2.796264 3.966830 5.028214 19 H 3.624659 2.775680 2.545750 2.694654 3.719595 16 17 18 19 16 H 0.000000 17 C 2.681722 0.000000 18 H 3.712984 1.082715 0.000000 19 H 2.097838 1.083739 1.801016 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 2.778303 0.149459 -0.767034 2 6 0 1.935252 1.173835 -0.498410 3 6 0 0.762412 0.998400 0.352544 4 6 0 0.489684 -0.335396 0.880760 5 6 0 1.428121 -1.401868 0.541370 6 6 0 2.515775 -1.170574 -0.231258 7 1 0 3.661201 0.279875 -1.388988 8 1 0 2.108948 2.172044 -0.901299 9 1 0 1.215478 -2.393853 0.938830 10 1 0 3.220022 -1.965652 -0.476684 11 8 0 -1.817057 -1.381944 -1.159099 12 8 0 -1.766429 1.132318 -0.449085 13 16 0 -2.065224 -0.279525 -0.289453 14 6 0 -0.129894 2.021530 0.525351 15 1 0 -0.059435 2.949193 -0.029576 16 1 0 -0.886804 2.041315 1.301847 17 6 0 -0.678494 -0.621130 1.546027 18 1 0 -0.909864 -1.627753 1.870760 19 1 0 -1.245038 0.128694 2.085731 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575372 0.8108782 0.6890114 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.250230874857 0.282437196790 -1.449485002265 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 3.657096646707 2.218226919942 -0.941859334642 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 1.440749618723 1.886703507245 0.666211694918 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 0.925368733265 -0.633807310948 1.664395397314 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 2.698757036897 -2.649146055304 1.023041548364 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 4.754126342957 -2.212063631629 -0.437014277766 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 6.918667581990 0.528886402501 -2.624806424357 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 3.985334128147 4.104568465116 -1.703207484731 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.296919672078 -4.523727360727 1.774131789186 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 H10 Shell 10 S 6 bf 28 - 28 6.084959508581 -3.714544399766 -0.900803017923 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 O11 Shell 11 SP 6 bf 29 - 32 -3.433739342210 -2.611495500224 -2.190379875369 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 O12 Shell 12 SP 6 bf 33 - 36 -3.338066172765 2.139771355076 -0.848647948477 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 -3.902707233539 -0.528225106976 -0.546986414771 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 C14 Shell 14 SP 6 bf 46 - 49 -0.245464400630 3.820137126692 0.992768703190 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 -0.112315515969 5.573166742086 -0.055890431426 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -1.675816936696 3.857526349893 2.460135100257 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 -1.282167151678 -1.173766258009 2.921568185779 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.719393968701 -3.076007141852 3.535224192463 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 -2.352780819606 0.243196846857 3.941460014276 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0728491857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\endoInitial product TS optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824832672E-02 A.U. after 2 cycles NFock= 1 Conv=0.38D-09 -V/T= 0.9998 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=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.73D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.16D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.76D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.33D-07 Max=5.58D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.44D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.32D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.49 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 -- -1.16684 -1.09743 -1.08150 -1.01589 -0.98974 Alpha occ. eigenvalues -- -0.90292 -0.84634 -0.77303 -0.74642 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59126 -0.56413 -0.54223 Alpha occ. eigenvalues -- -0.53457 -0.52714 -0.51714 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47865 -0.45414 -0.43963 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37823 -0.34186 -0.31059 Alpha virt. eigenvalues -- -0.03546 -0.00815 0.02267 0.03183 0.04514 Alpha virt. eigenvalues -- 0.09322 0.10417 0.14094 0.14312 0.15868 Alpha virt. eigenvalues -- 0.16930 0.18168 0.18729 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20815 0.21281 0.21435 0.21469 0.22319 Alpha virt. eigenvalues -- 0.22499 0.22677 0.23314 0.28452 0.29396 Alpha virt. eigenvalues -- 0.30001 0.30515 0.33593 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16684 -1.09743 -1.08150 -1.01589 -0.98974 1 1 C 1S 0.01507 0.27695 -0.16401 0.36619 0.17686 2 1PX -0.00852 -0.09260 0.04627 -0.03899 -0.04933 3 1PY -0.00031 -0.00297 0.00638 -0.04773 0.13496 4 1PZ 0.00495 0.06170 -0.03270 0.03947 -0.00470 5 2 C 1S 0.02358 0.30728 -0.15139 0.14481 0.38245 6 1PX -0.01038 -0.03226 -0.00486 0.13183 -0.03099 7 1PY -0.00768 -0.09035 0.05328 -0.10970 0.01345 8 1PZ 0.00675 0.04649 -0.01381 -0.05440 0.01745 9 3 C 1S 0.06826 0.38391 -0.10945 -0.27894 0.29195 10 1PX -0.02355 0.01062 -0.04880 0.16613 0.03750 11 1PY -0.01773 -0.05941 0.03623 -0.04586 0.19156 12 1PZ 0.00482 -0.00586 0.01390 -0.08312 -0.08855 13 4 C 1S 0.09733 0.38051 -0.12657 -0.27187 -0.31005 14 1PX -0.03426 0.03686 -0.04719 0.15040 0.04020 15 1PY 0.00679 0.03575 0.01155 -0.08263 0.18562 16 1PZ -0.00919 -0.04395 0.02570 -0.06008 -0.06054 17 5 C 1S 0.03683 0.30300 -0.16226 0.15006 -0.36708 18 1PX -0.01455 0.00721 -0.01905 0.15418 0.04007 19 1PY 0.01572 0.10462 -0.04553 -0.00646 -0.01963 20 1PZ 0.00064 -0.03300 0.02464 -0.09602 -0.01963 21 6 C 1S 0.01747 0.28021 -0.16935 0.37491 -0.15789 22 1PX -0.00950 -0.07617 0.03871 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0.05073 0.14542 0.10902 -0.12681 24 1PZ 0.09577 -0.12553 -0.13064 -0.02709 0.00516 25 7 H 1S -0.12716 0.19358 0.05818 0.12450 -0.15389 26 8 H 1S -0.12570 -0.06551 -0.24985 -0.04266 0.05750 27 9 H 1S 0.11606 -0.07447 -0.25269 0.02442 -0.06670 28 10 H 1S 0.15058 0.18162 0.05578 -0.11081 0.16358 29 11 O 1S 0.06579 -0.01844 -0.00151 0.40032 0.31358 30 1PX -0.00669 0.00848 0.00028 0.03155 0.03580 31 1PY 0.00565 -0.00716 0.00766 -0.14185 -0.15208 32 1PZ -0.01139 0.02218 -0.01041 -0.13649 -0.11188 33 12 O 1S 0.05737 -0.05197 -0.03181 0.41802 0.29721 34 1PX 0.03532 0.04911 -0.00436 0.07445 0.01842 35 1PY 0.03727 0.03401 -0.03266 0.25311 0.15714 36 1PZ 0.00904 0.05791 -0.01114 -0.02181 -0.04163 37 13 S 1S -0.04029 0.03297 -0.00673 -0.41637 -0.31012 38 1PX -0.01673 0.03052 0.00520 0.01561 0.02094 39 1PY 0.00272 -0.03439 0.01495 -0.00281 -0.00065 40 1PZ -0.05381 0.07901 -0.02592 -0.08780 -0.00342 41 1D 0 -0.00179 0.00710 -0.00204 -0.00190 0.00134 42 1D+1 -0.00519 0.00551 -0.00103 -0.00489 0.00107 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0.02580 44 1D+2 -0.04060 0.00247 -0.05448 -0.01565 0.00857 45 1D-2 0.00599 -0.00167 -0.00102 -0.00283 -0.00703 46 14 C 1S -0.02748 -0.02140 0.01521 -0.03225 -0.04344 47 1PX -0.13854 0.10990 0.10587 0.15898 -0.01858 48 1PY 0.10629 -0.08581 -0.26477 0.25738 -0.12932 49 1PZ 0.09415 -0.08809 0.07976 -0.37953 0.16303 50 15 H 1S 0.01202 -0.01748 -0.18848 0.29776 -0.17242 51 16 H 1S 0.12444 -0.11238 -0.01154 -0.27510 0.09293 52 17 C 1S -0.06371 0.02044 -0.01741 0.02970 -0.02586 53 1PX -0.20493 -0.13092 0.18684 0.00470 0.06017 54 1PY 0.00216 0.02113 -0.13503 0.43018 0.39014 55 1PZ 0.02490 0.09376 -0.20392 -0.08199 0.05966 56 18 H 1S 0.00488 0.02788 0.00637 -0.28418 -0.27259 57 19 H 1S 0.07307 0.09729 -0.20776 0.17854 0.18942 21 22 23 24 25 O O O O O Eigenvalues -- -0.47865 -0.45414 -0.43963 -0.43349 -0.42443 1 1 C 1S 0.00547 -0.02911 -0.00096 0.01795 0.00649 2 1PX 0.19347 -0.25693 -0.16009 -0.03877 -0.02861 3 1PY 0.20730 0.09997 -0.07002 -0.25506 -0.03215 4 1PZ 0.22909 0.15157 -0.08860 0.17819 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0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.826687 Mulliken charges: 1 1 C -0.209148 2 C -0.079148 3 C -0.142175 4 C 0.191657 5 C -0.243091 6 C -0.058227 7 H 0.153608 8 H 0.143506 9 H 0.161788 10 H 0.142538 11 O -0.621940 12 O -0.645478 13 S 1.191567 14 C -0.101086 15 H 0.147429 16 H 0.151074 17 C -0.529787 18 H 0.173601 19 H 0.173313 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055540 2 C 0.064357 3 C -0.142175 4 C 0.191657 5 C -0.081304 6 C 0.084311 11 O -0.621940 12 O -0.645478 13 S 1.191567 14 C 0.197417 17 C -0.182872 APT charges: 1 1 C -0.389179 2 C 0.002580 3 C -0.389915 4 C 0.422085 5 C -0.377439 6 C 0.092440 7 H 0.194649 8 H 0.161245 9 H 0.181027 10 H 0.172852 11 O -0.584978 12 O -0.518934 13 S 1.084104 14 C 0.036218 15 H 0.187627 16 H 0.133559 17 C -0.820472 18 H 0.226130 19 H 0.186390 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.194530 2 C 0.163825 3 C -0.389915 4 C 0.422085 5 C -0.196412 6 C 0.265292 11 O -0.584978 12 O -0.518934 13 S 1.084104 14 C 0.357405 17 C -0.407951 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4327 Y= 1.4001 Z= 2.4973 Tot= 2.8955 N-N= 3.410728491857D+02 E-N=-6.107259777923D+02 KE=-3.438866059827D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166840 -0.910253 2 O -1.097434 -1.073401 3 O -1.081498 -0.901408 4 O -1.015893 -1.014776 5 O -0.989743 -1.004404 6 O -0.902925 -0.910530 7 O -0.846340 -0.860971 8 O -0.773031 -0.778207 9 O -0.746422 -0.663255 10 O -0.713354 -0.678540 11 O -0.633005 -0.623536 12 O -0.610598 -0.581176 13 O -0.591261 -0.608782 14 O -0.564135 -0.457128 15 O -0.542234 -0.411866 16 O -0.534575 -0.438538 17 O -0.527140 -0.524087 18 O -0.517141 -0.439591 19 O -0.510293 -0.510706 20 O -0.496218 -0.483928 21 O -0.478648 -0.444106 22 O -0.454135 -0.442641 23 O -0.439627 -0.332857 24 O -0.433486 -0.429751 25 O -0.424428 -0.287582 26 O -0.399846 -0.381472 27 O -0.378230 -0.372059 28 O -0.341864 -0.293171 29 O -0.310594 -0.335609 30 V -0.035460 -0.293155 31 V -0.008146 -0.172521 32 V 0.022667 -0.138815 33 V 0.031829 -0.272310 34 V 0.045144 -0.197212 35 V 0.093216 -0.224175 36 V 0.104174 -0.046812 37 V 0.140937 -0.216691 38 V 0.143122 -0.210906 39 V 0.158681 -0.229712 40 V 0.169298 -0.198196 41 V 0.181679 -0.213943 42 V 0.187292 -0.207642 43 V 0.193698 -0.211951 44 V 0.206812 -0.223391 45 V 0.208147 -0.236830 46 V 0.212812 -0.253465 47 V 0.214345 -0.248254 48 V 0.214691 -0.242210 49 V 0.223194 -0.221069 50 V 0.224987 -0.220817 51 V 0.226768 -0.233546 52 V 0.233137 -0.242244 53 V 0.284522 -0.064592 54 V 0.293962 -0.120918 55 V 0.300005 -0.096048 56 V 0.305154 -0.103164 57 V 0.335933 -0.038823 Total kinetic energy from orbitals=-3.438866059827D+01 Exact polarizability: 132.302 -0.500 127.145 -18.864 -2.738 60.022 Approx polarizability: 99.522 -5.244 124.272 -18.997 1.583 50.940 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 --- -334.8280 -0.7075 -0.2842 -0.0092 1.5397 1.9475 Low frequencies --- 2.9089 63.5346 84.2123 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2484756 16.0654882 44.6945665 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 -- -334.8280 63.5346 84.2123 Red. masses -- 7.0766 7.4445 5.2878 Frc consts -- 0.4674 0.0177 0.0221 IR Inten -- 32.8102 1.6161 0.0352 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 2 6 -0.05 -0.01 0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 3 6 -0.03 -0.07 -0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 4 6 0.00 0.00 -0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 5 6 -0.01 0.02 0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 6 6 0.01 0.02 0.01 0.12 0.06 0.00 0.22 0.04 0.20 7 1 0.00 0.04 0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 8 1 -0.05 0.00 0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 9 1 0.00 0.02 0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 10 1 0.00 0.01 0.02 0.13 0.07 -0.01 0.34 0.10 0.38 11 8 0.03 0.05 0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.17 12 8 0.30 0.10 0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 13 16 0.09 0.01 0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 14 6 -0.32 -0.17 -0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 15 1 -0.44 -0.26 -0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 16 1 0.05 0.00 0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 17 6 -0.22 -0.01 -0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 18 1 -0.15 -0.02 -0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 19 1 0.03 -0.04 0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 4 5 6 A A A Frequencies -- 115.3176 176.9117 224.1079 Red. masses -- 6.5591 8.9163 4.8708 Frc consts -- 0.0514 0.1644 0.1441 IR Inten -- 2.6431 1.3495 19.3404 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.02 0.17 0.03 0.04 0.02 0.02 0.03 0.06 2 6 0.16 -0.01 0.05 -0.11 -0.05 -0.09 -0.02 -0.01 0.08 3 6 0.03 0.01 -0.13 -0.08 -0.11 -0.06 -0.07 -0.07 -0.01 4 6 -0.03 0.02 -0.13 -0.03 -0.15 -0.10 0.07 -0.05 0.12 5 6 -0.10 -0.03 -0.15 0.06 -0.08 -0.07 0.03 -0.06 -0.03 6 6 0.02 -0.04 0.02 0.14 0.03 0.08 -0.02 -0.03 -0.09 7 1 0.32 -0.01 0.36 0.04 0.10 0.05 0.08 0.10 0.16 8 1 0.25 0.00 0.11 -0.24 -0.07 -0.18 0.00 0.03 0.16 9 1 -0.25 -0.06 -0.29 0.09 -0.10 -0.12 0.03 -0.08 -0.09 10 1 -0.01 -0.08 0.03 0.27 0.11 0.19 -0.08 -0.03 -0.24 11 8 0.21 0.10 -0.04 0.30 -0.05 0.38 -0.01 0.11 -0.06 12 8 -0.28 -0.01 0.18 -0.10 0.16 -0.18 -0.05 0.06 -0.11 13 16 -0.08 -0.07 0.10 -0.10 0.18 -0.03 0.02 0.06 -0.01 14 6 0.04 0.03 -0.19 -0.03 -0.11 0.09 -0.20 -0.15 -0.20 15 1 0.06 0.00 -0.23 -0.01 -0.03 0.22 -0.27 -0.22 -0.34 16 1 0.02 0.08 -0.20 -0.03 -0.19 0.09 -0.15 -0.06 -0.15 17 6 -0.02 0.08 -0.06 -0.01 -0.16 -0.08 0.20 -0.03 0.31 18 1 -0.02 0.10 0.00 -0.04 -0.19 -0.19 0.21 -0.01 0.37 19 1 0.08 0.12 -0.01 0.01 -0.20 0.00 0.14 -0.01 0.19 7 8 9 A A A Frequencies -- 242.8148 295.2033 304.9110 Red. masses -- 3.9099 14.1813 9.0824 Frc consts -- 0.1358 0.7281 0.4975 IR Inten -- 0.1974 60.5750 70.6512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.13 0.02 -0.04 0.03 0.07 0.04 0.02 2 6 0.14 0.04 0.16 0.05 -0.01 0.05 0.01 0.01 -0.07 3 6 0.10 0.02 0.11 -0.01 0.01 -0.04 0.06 -0.02 -0.03 4 6 0.09 0.02 0.09 0.04 0.04 0.02 0.04 0.02 0.04 5 6 0.15 0.05 0.16 0.02 0.00 0.04 -0.01 0.01 -0.05 6 6 -0.03 -0.03 -0.12 -0.04 -0.06 -0.06 0.01 0.03 -0.02 7 1 -0.14 -0.07 -0.27 0.07 -0.02 0.11 0.12 0.04 0.09 8 1 0.27 0.09 0.36 0.15 0.01 0.15 -0.04 0.00 -0.11 9 1 0.28 0.10 0.37 0.02 0.03 0.10 -0.06 -0.02 -0.14 10 1 -0.12 -0.07 -0.25 -0.12 -0.09 -0.15 -0.03 0.01 -0.07 11 8 0.06 0.01 0.03 -0.15 -0.34 0.22 0.12 -0.06 0.02 12 8 -0.08 0.01 -0.03 -0.27 0.22 0.48 0.34 -0.09 0.25 13 16 -0.12 0.01 -0.01 0.21 0.09 -0.32 -0.31 -0.01 -0.18 14 6 -0.02 -0.04 -0.09 -0.09 -0.02 -0.09 -0.04 -0.09 0.04 15 1 -0.04 -0.09 -0.18 -0.20 -0.09 -0.21 -0.22 -0.11 -0.02 16 1 -0.07 -0.01 -0.14 0.09 0.07 0.09 0.18 -0.11 0.26 17 6 -0.04 -0.04 -0.13 0.03 0.01 -0.03 0.08 0.18 0.16 18 1 -0.05 -0.07 -0.24 0.01 0.00 -0.06 0.02 0.27 0.36 19 1 -0.07 -0.08 -0.11 -0.10 0.00 -0.15 0.05 0.33 -0.09 10 11 12 A A A Frequencies -- 348.8957 420.3472 434.7970 Red. masses -- 2.7532 2.6379 2.5780 Frc consts -- 0.1975 0.2746 0.2872 IR Inten -- 15.4004 2.7221 9.3203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 0.04 -0.07 0.10 0.08 0.08 0.10 2 6 -0.05 -0.01 0.01 0.03 -0.01 -0.09 -0.06 -0.01 -0.05 3 6 -0.05 0.01 0.03 -0.01 0.13 -0.09 -0.09 -0.11 -0.12 4 6 -0.06 0.01 0.04 0.06 0.15 -0.01 -0.03 -0.07 0.03 5 6 -0.03 0.03 -0.01 -0.03 0.06 0.06 0.10 0.02 0.13 6 6 -0.02 0.02 0.01 -0.07 -0.10 -0.03 -0.09 0.01 -0.15 7 1 -0.02 0.04 0.02 0.16 -0.09 0.26 0.29 0.19 0.41 8 1 -0.06 -0.01 -0.01 0.10 -0.07 -0.17 -0.07 0.03 0.02 9 1 -0.03 0.01 -0.04 -0.12 0.10 0.12 0.26 0.04 0.27 10 1 -0.02 0.02 0.02 -0.22 -0.19 -0.15 -0.26 -0.05 -0.46 11 8 0.03 0.00 0.02 0.01 0.01 0.00 0.00 0.00 0.00 12 8 0.09 -0.02 0.07 0.02 -0.01 -0.03 0.01 -0.01 -0.01 13 16 -0.03 0.01 -0.02 -0.02 0.00 0.01 0.01 0.00 0.01 14 6 0.10 0.17 -0.16 -0.11 0.02 0.09 0.10 0.02 0.02 15 1 0.29 0.05 -0.35 -0.32 0.10 0.21 0.21 0.04 0.07 16 1 0.04 0.44 -0.24 -0.01 -0.21 0.20 0.11 0.07 0.03 17 6 0.02 -0.24 0.05 0.11 -0.11 -0.05 -0.08 0.02 -0.02 18 1 0.17 -0.34 -0.15 0.32 -0.22 -0.22 -0.11 0.07 0.12 19 1 -0.12 -0.43 0.14 -0.06 -0.33 0.07 -0.09 0.11 -0.14 13 14 15 A A A Frequencies -- 448.1377 490.1687 558.0428 Red. masses -- 2.8217 4.8944 6.7862 Frc consts -- 0.3339 0.6929 1.2451 IR Inten -- 6.1313 0.6752 1.6913 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.07 0.16 0.05 -0.14 -0.22 0.12 0.12 2 6 -0.09 -0.05 -0.12 0.17 0.04 -0.10 0.02 0.34 -0.11 3 6 0.11 0.01 0.19 0.15 -0.10 -0.08 0.15 -0.04 -0.07 4 6 0.12 0.03 0.21 -0.16 0.04 0.11 0.14 -0.07 -0.05 5 6 -0.02 -0.01 -0.06 -0.13 0.16 0.02 -0.11 -0.30 0.15 6 6 0.00 0.01 -0.03 -0.11 0.18 0.05 -0.24 0.08 0.14 7 1 0.09 0.07 0.10 0.16 -0.12 -0.15 -0.17 -0.14 0.13 8 1 -0.36 -0.14 -0.46 0.10 0.08 -0.02 0.01 0.31 -0.13 9 1 -0.19 -0.09 -0.37 -0.05 0.11 -0.03 -0.13 -0.30 0.09 10 1 -0.13 -0.04 -0.23 -0.16 0.07 0.18 -0.10 0.23 0.00 11 8 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 12 8 -0.06 0.01 -0.03 -0.03 0.01 -0.01 0.00 0.00 0.01 13 16 -0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 14 6 0.03 -0.02 -0.02 0.07 -0.21 0.00 0.12 -0.10 -0.07 15 1 -0.07 -0.16 -0.26 -0.12 -0.15 0.09 0.07 -0.11 -0.10 16 1 0.08 0.11 0.02 0.14 -0.40 0.09 0.13 -0.12 -0.07 17 6 -0.06 0.03 -0.07 -0.13 -0.12 0.13 0.14 -0.03 -0.10 18 1 -0.17 0.00 -0.23 0.02 -0.21 -0.01 0.11 -0.03 -0.13 19 1 -0.04 0.01 -0.02 -0.27 -0.30 0.23 0.14 -0.03 -0.10 16 17 18 A A A Frequencies -- 703.0697 711.1556 747.8953 Red. masses -- 1.1956 2.2508 1.1282 Frc consts -- 0.3482 0.6707 0.3718 IR Inten -- 23.6606 0.2043 5.8910 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 -0.02 -0.01 -0.04 0.01 0.00 0.01 2 6 0.01 0.00 -0.01 0.02 0.01 0.03 0.01 0.01 0.01 3 6 0.04 0.02 0.05 -0.12 -0.05 -0.17 0.03 0.02 0.04 4 6 -0.02 -0.01 -0.04 0.12 0.04 0.20 -0.03 -0.01 -0.05 5 6 0.01 0.01 0.02 0.00 -0.01 -0.01 0.01 0.00 0.01 6 6 -0.01 0.00 -0.01 0.04 0.01 0.05 0.00 0.00 0.01 7 1 -0.05 -0.04 -0.10 -0.12 -0.04 -0.18 -0.06 -0.03 -0.10 8 1 -0.17 -0.08 -0.27 0.13 0.06 0.21 -0.06 -0.03 -0.11 9 1 -0.01 0.00 0.00 -0.32 -0.15 -0.53 -0.05 -0.02 -0.07 10 1 -0.10 -0.04 -0.13 -0.04 -0.02 -0.08 -0.06 -0.03 -0.09 11 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 12 8 0.02 0.00 0.03 0.01 -0.01 0.01 -0.01 0.01 -0.01 13 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 14 6 -0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 0.01 15 1 0.36 0.21 0.41 0.18 0.17 0.29 -0.15 -0.09 -0.18 16 1 -0.46 -0.23 -0.45 -0.09 -0.11 -0.08 0.12 0.07 0.12 17 6 0.00 -0.01 0.00 -0.02 -0.01 -0.06 -0.01 -0.05 -0.03 18 1 0.06 0.02 0.11 0.10 0.02 0.10 0.35 0.08 0.59 19 1 -0.03 0.01 -0.06 -0.28 -0.02 -0.30 -0.35 0.04 -0.49 19 20 21 A A A Frequencies -- 812.5942 821.9414 853.9332 Red. masses -- 1.2640 5.8116 2.9215 Frc consts -- 0.4917 2.3133 1.2552 IR Inten -- 41.3777 3.1864 33.2129 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.05 0.28 0.04 -0.20 0.06 0.01 -0.03 2 6 0.04 0.02 0.05 0.02 -0.23 0.06 0.10 0.08 -0.08 3 6 -0.02 -0.01 -0.05 -0.10 0.03 0.05 -0.01 0.14 -0.01 4 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 -0.06 -0.10 0.07 5 6 0.03 0.01 0.05 -0.10 -0.17 0.12 0.05 -0.16 0.00 6 6 0.03 0.01 0.04 -0.22 0.26 0.08 0.03 -0.03 -0.01 7 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 0.06 -0.13 -0.06 8 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 0.15 0.03 -0.18 9 1 -0.13 -0.05 -0.20 0.01 -0.23 -0.01 0.17 -0.18 0.00 10 1 -0.27 -0.12 -0.43 -0.28 0.16 0.11 0.10 0.05 -0.08 11 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.01 0.08 0.05 12 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 -0.13 0.02 13 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.03 -0.01 14 6 0.01 0.02 0.01 -0.11 0.11 0.05 -0.07 0.13 -0.01 15 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 -0.52 0.13 -0.02 16 1 0.16 0.05 0.15 -0.12 0.29 0.03 -0.12 -0.15 -0.03 17 6 0.00 0.00 0.03 0.14 0.00 -0.09 -0.10 -0.07 0.07 18 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 -0.55 0.02 -0.03 19 1 0.20 0.00 0.24 0.30 0.15 -0.12 -0.11 0.12 -0.17 22 23 24 A A A Frequencies -- 893.9211 898.1884 948.7246 Red. masses -- 2.9679 1.9334 1.5131 Frc consts -- 1.3973 0.9190 0.8024 IR Inten -- 61.6020 41.3219 4.0139 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.07 -0.05 -0.02 -0.05 0.05 0.02 0.00 2 6 0.02 0.05 -0.11 -0.06 -0.03 -0.06 0.03 0.04 -0.08 3 6 0.04 0.06 0.05 0.03 0.00 0.05 -0.02 -0.01 0.00 4 6 -0.03 -0.04 -0.01 -0.04 -0.01 -0.09 -0.02 0.02 0.00 5 6 0.07 -0.05 0.08 0.04 0.08 0.09 0.01 -0.08 -0.02 6 6 0.04 -0.01 0.02 0.03 0.02 0.07 0.04 -0.02 0.02 7 1 0.26 0.00 0.33 0.15 0.08 0.26 -0.04 -0.12 -0.15 8 1 0.31 0.11 0.19 0.23 0.10 0.41 0.16 0.09 0.12 9 1 -0.18 -0.19 -0.41 -0.35 -0.06 -0.46 0.10 -0.03 0.11 10 1 -0.02 -0.02 -0.16 -0.26 -0.12 -0.30 -0.03 -0.02 -0.17 11 8 0.02 -0.13 -0.09 -0.01 0.07 0.05 0.00 0.00 0.00 12 8 0.01 0.21 -0.03 -0.01 -0.12 0.02 0.00 -0.01 0.00 13 16 -0.04 -0.04 0.03 0.02 0.03 -0.02 0.00 0.00 0.00 14 6 -0.05 0.07 0.00 0.01 -0.04 0.01 -0.07 -0.04 0.09 15 1 0.08 0.16 0.16 -0.01 -0.13 -0.14 0.32 -0.21 -0.22 16 1 -0.01 0.10 0.04 -0.10 0.00 -0.10 -0.22 0.48 -0.12 17 6 -0.08 -0.05 0.05 0.04 0.00 -0.01 -0.04 0.09 0.02 18 1 -0.03 0.02 0.31 -0.09 0.01 -0.09 0.28 -0.07 -0.16 19 1 0.19 0.02 0.25 0.10 0.07 -0.03 -0.34 -0.27 0.13 25 26 27 A A A Frequencies -- 959.0265 962.0463 985.2746 Red. masses -- 1.5529 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9198 2.9255 2.9961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.06 0.03 0.02 0.05 -0.07 -0.03 -0.11 2 6 0.00 -0.03 0.08 -0.10 -0.07 -0.06 0.05 0.02 0.06 3 6 0.02 0.00 0.00 0.04 0.02 0.03 -0.01 -0.01 -0.02 4 6 -0.03 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 0.02 5 6 0.05 -0.09 0.06 -0.03 -0.05 -0.06 -0.06 -0.01 -0.09 6 6 0.00 0.01 -0.02 0.04 0.04 0.05 0.08 0.03 0.13 7 1 0.14 0.19 0.22 -0.19 0.03 -0.25 0.27 0.09 0.41 8 1 -0.23 -0.09 -0.17 0.25 0.10 0.49 -0.16 -0.07 -0.25 9 1 -0.06 -0.16 -0.22 0.22 0.03 0.27 0.21 0.10 0.34 10 1 0.13 0.11 -0.03 -0.16 -0.03 -0.33 -0.36 -0.16 -0.51 11 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 12 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 6 0.03 0.03 -0.05 0.04 0.03 -0.07 -0.01 0.00 0.01 15 1 -0.19 0.11 0.11 -0.22 0.16 0.17 0.03 -0.01 -0.01 16 1 0.14 -0.24 0.09 0.10 -0.36 0.03 0.00 0.05 0.01 17 6 -0.03 0.12 0.02 0.00 0.03 0.01 0.01 -0.01 0.00 18 1 0.39 -0.10 -0.21 0.10 -0.02 -0.04 -0.07 0.01 -0.02 19 1 -0.37 -0.34 0.22 -0.13 -0.08 0.00 -0.01 0.04 -0.08 28 29 30 A A A Frequencies -- 1037.4320 1054.8134 1106.2119 Red. masses -- 1.3558 1.2913 1.7955 Frc consts -- 0.8597 0.8465 1.2946 IR Inten -- 112.2149 6.2015 5.2076 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.11 0.09 2 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.06 0.01 3 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.02 0.02 -0.02 4 6 0.03 0.01 0.04 0.00 0.00 0.01 0.01 -0.04 0.00 5 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.05 -0.03 6 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 7 1 0.01 -0.01 0.01 -0.01 0.04 0.01 -0.03 -0.32 0.11 8 1 0.02 0.01 0.00 -0.04 -0.02 -0.02 0.46 -0.25 -0.25 9 1 0.07 0.00 0.07 0.00 0.00 -0.01 0.50 -0.15 -0.30 10 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 0.27 -0.12 11 8 -0.01 0.04 0.03 0.01 -0.04 -0.03 0.00 0.00 0.00 12 8 -0.02 -0.07 0.00 0.02 0.04 0.01 0.00 0.00 0.00 13 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 14 6 0.00 0.02 0.00 0.09 0.03 0.08 -0.01 -0.01 0.01 15 1 0.01 0.03 0.03 -0.43 -0.23 -0.41 0.05 -0.02 -0.02 16 1 0.02 0.01 0.03 -0.50 -0.29 -0.47 -0.02 0.05 0.00 17 6 -0.09 -0.01 -0.08 -0.01 0.01 -0.02 0.00 0.02 0.01 18 1 0.39 0.06 0.52 0.08 0.00 0.05 0.05 -0.02 -0.04 19 1 0.46 -0.05 0.56 0.05 -0.01 0.08 -0.05 -0.03 0.00 31 32 33 A A A Frequencies -- 1167.2175 1185.5960 1194.5048 Red. masses -- 1.3590 13.4670 1.0617 Frc consts -- 1.0909 11.1530 0.8925 IR Inten -- 6.2650 185.5798 2.8364 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 0.03 0.00 0.03 -0.01 -0.01 0.01 0.00 3 6 0.05 0.05 -0.06 0.00 -0.05 0.00 0.02 0.03 -0.02 4 6 -0.02 0.08 0.00 0.01 -0.01 -0.01 0.01 -0.04 0.00 5 6 -0.01 -0.06 0.02 0.01 0.01 0.00 -0.02 0.00 0.01 6 6 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 7 1 -0.13 0.54 -0.06 0.07 -0.31 0.04 -0.14 0.62 -0.08 8 1 0.27 -0.17 -0.14 -0.22 0.11 0.12 0.25 -0.09 -0.15 9 1 -0.28 0.06 0.16 0.05 -0.03 -0.07 0.24 -0.12 -0.12 10 1 0.31 0.38 -0.31 -0.06 -0.08 0.05 -0.34 -0.41 0.34 11 8 0.00 0.02 0.01 -0.10 0.44 0.35 0.00 0.01 0.01 12 8 0.00 0.01 0.00 0.06 0.34 -0.05 0.00 0.00 0.00 13 16 0.00 -0.01 -0.01 0.01 -0.40 -0.16 0.00 -0.01 0.00 14 6 0.00 -0.04 0.02 0.04 0.07 0.04 -0.01 0.00 0.01 15 1 0.16 -0.09 -0.07 -0.17 -0.01 -0.11 0.03 -0.01 -0.01 16 1 -0.02 0.05 -0.02 -0.21 -0.15 -0.18 -0.01 0.04 0.00 17 6 -0.01 -0.05 0.01 0.00 0.01 0.03 0.00 0.01 0.00 18 1 -0.18 0.03 0.09 -0.01 -0.03 -0.13 0.02 -0.01 -0.01 19 1 0.05 0.04 -0.02 0.01 -0.01 0.04 -0.03 -0.03 0.02 34 35 36 A A A Frequencies -- 1272.7854 1307.3398 1322.7270 Red. masses -- 1.3229 1.1621 1.1882 Frc consts -- 1.2627 1.1702 1.2249 IR Inten -- 1.4685 20.4060 25.6873 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 -0.01 0.01 0.01 -0.01 -0.05 0.02 2 6 0.00 -0.03 0.01 -0.04 -0.02 0.03 0.03 -0.01 -0.02 3 6 0.06 0.05 -0.06 0.03 0.04 -0.03 0.04 -0.03 -0.02 4 6 -0.04 0.10 0.00 0.04 0.02 -0.03 0.03 -0.06 -0.01 5 6 -0.01 -0.03 0.01 0.03 -0.03 -0.01 -0.01 0.04 0.00 6 6 -0.01 -0.03 0.01 0.01 0.04 -0.01 -0.01 0.02 0.00 7 1 -0.03 0.08 0.00 0.03 -0.19 0.03 -0.07 0.20 -0.01 8 1 -0.54 0.19 0.31 -0.08 0.00 0.05 -0.20 0.07 0.11 9 1 0.57 -0.27 -0.30 -0.07 0.03 0.04 -0.08 0.06 0.04 10 1 0.05 0.04 -0.04 -0.14 -0.15 0.13 0.05 0.10 -0.06 11 8 0.00 0.00 0.00 0.00 0.00 0.00 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 6 -0.01 -0.03 0.02 0.00 0.00 0.01 0.02 -0.02 0.00 15 1 0.10 -0.05 -0.03 0.18 -0.08 -0.12 -0.47 0.22 0.32 16 1 -0.01 0.08 -0.01 0.03 -0.14 0.03 -0.12 0.58 -0.16 17 6 -0.01 -0.03 0.01 0.02 0.00 -0.01 0.02 0.01 -0.01 18 1 -0.07 0.00 0.02 -0.52 0.24 0.34 -0.14 0.08 0.10 19 1 0.09 0.11 -0.05 -0.30 -0.44 0.26 -0.13 -0.20 0.10 37 38 39 A A A Frequencies -- 1359.2978 1382.5665 1446.7769 Red. masses -- 1.8935 1.9377 6.5333 Frc consts -- 2.0613 2.1823 8.0572 IR Inten -- 5.7126 11.0495 22.7361 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.00 0.04 0.13 -0.06 -0.06 -0.16 0.08 2 6 -0.09 -0.04 0.07 -0.05 0.03 0.03 0.20 0.03 -0.15 3 6 0.08 0.04 -0.07 -0.06 -0.06 0.05 -0.23 -0.24 0.22 4 6 -0.04 0.09 0.01 -0.04 0.09 0.00 -0.11 0.36 -0.02 5 6 0.08 -0.10 -0.02 -0.05 0.02 0.03 0.17 -0.18 -0.06 6 6 0.04 0.06 -0.04 -0.01 -0.13 0.04 0.00 0.18 -0.05 7 1 0.08 -0.42 0.06 0.09 -0.17 -0.01 -0.15 0.39 -0.01 8 1 0.13 -0.11 -0.05 0.46 -0.17 -0.25 -0.01 0.05 0.00 9 1 -0.20 0.04 0.12 0.42 -0.20 -0.22 -0.05 -0.02 0.04 10 1 -0.25 -0.31 0.25 0.13 0.06 -0.10 -0.26 -0.20 0.23 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.01 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 6 0.04 -0.07 0.00 0.06 -0.06 -0.02 0.05 0.00 -0.03 15 1 -0.24 0.08 0.20 -0.26 0.08 0.18 -0.22 0.05 0.11 16 1 -0.06 0.42 -0.13 0.00 0.18 -0.07 0.02 -0.11 0.01 17 6 -0.06 -0.03 0.04 0.07 0.00 -0.05 0.05 -0.03 -0.03 18 1 0.14 -0.11 -0.10 -0.24 0.15 0.15 -0.23 0.12 0.10 19 1 0.15 0.24 -0.11 -0.04 -0.16 0.09 0.06 0.04 -0.02 40 41 42 A A A Frequencies -- 1574.8508 1649.8666 1661.6248 Red. masses -- 8.4059 9.6645 9.8389 Frc consts -- 12.2832 15.4999 16.0052 IR Inten -- 116.3071 76.3768 9.8034 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 -0.21 0.40 0.03 2 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 0.24 -0.29 -0.08 3 6 -0.21 0.38 0.00 -0.35 0.30 0.11 0.15 -0.17 -0.03 4 6 -0.34 -0.20 0.24 0.43 0.04 -0.24 0.08 0.02 -0.04 5 6 0.16 0.00 -0.10 0.06 0.05 -0.06 0.31 0.07 -0.22 6 6 -0.09 -0.02 0.06 -0.13 -0.04 0.10 -0.31 -0.18 0.25 7 1 -0.07 0.08 0.01 0.00 0.11 -0.04 -0.17 0.10 0.09 8 1 -0.19 0.03 0.11 -0.07 0.03 0.03 0.03 -0.19 0.05 9 1 -0.21 0.13 0.09 0.11 0.01 -0.06 0.05 0.15 -0.07 10 1 -0.08 -0.02 0.05 -0.01 0.11 -0.02 -0.18 0.03 0.11 11 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 13 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 -0.14 0.16 0.04 15 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 0.01 0.08 -0.06 16 1 0.21 0.06 0.01 0.18 0.04 -0.10 -0.11 -0.02 0.07 17 6 0.21 0.10 -0.20 -0.32 -0.07 0.20 -0.08 -0.01 0.05 18 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 -0.04 0.00 19 1 0.16 -0.15 0.15 -0.15 0.15 0.03 -0.05 0.04 0.02 43 44 45 A A A Frequencies -- 1735.4693 2708.0441 2717.0479 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0508 4.7359 4.7623 IR Inten -- 37.2604 39.7810 50.7895 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.09 0.03 0.05 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.37 0.01 -0.24 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 -0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.08 0.22 -0.12 0.01 0.00 -0.01 0.00 0.00 0.00 8 1 0.10 0.13 -0.10 -0.01 -0.05 0.02 0.00 0.01 0.00 9 1 -0.04 0.18 -0.03 0.00 -0.01 0.00 0.01 0.06 -0.02 10 1 0.02 0.26 -0.08 0.00 0.00 0.00 0.01 -0.02 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 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 6 -0.01 0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 15 1 0.01 0.02 -0.01 0.01 0.53 -0.29 0.00 0.00 0.00 16 1 -0.01 0.01 -0.02 0.56 -0.06 -0.56 0.01 0.00 0.00 17 6 0.02 0.01 -0.02 0.00 0.00 0.00 -0.02 0.08 0.02 18 1 0.00 0.02 0.00 0.00 0.01 0.00 -0.16 -0.53 0.20 19 1 0.01 0.01 0.01 0.00 0.01 0.00 0.44 -0.52 -0.42 46 47 48 A A A Frequencies -- 2744.2767 2747.3639 2756.1488 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.7771 53.2468 80.6067 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 2 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 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 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 6 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 7 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 8 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 9 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 10 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 11 8 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 16 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 19 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 49 50 51 A A A Frequencies -- 2761.7888 2765.5211 2775.8629 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7551 4.8364 4.7821 IR Inten -- 212.1591 203.4603 125.0902 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.05 0.00 0.03 -0.01 0.00 0.01 2 6 0.00 0.01 0.00 -0.01 -0.02 0.01 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 -0.01 0.01 0.01 0.02 -0.01 0.00 0.01 0.00 6 6 0.01 -0.01 0.00 -0.02 0.02 0.01 -0.01 0.01 0.00 7 1 -0.23 -0.03 0.16 0.59 0.08 -0.41 0.10 0.01 -0.07 8 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 0.01 0.08 -0.03 9 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 -0.03 -0.15 0.06 10 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 0.08 -0.09 -0.03 11 8 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.03 -0.05 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 15 1 0.04 0.61 -0.36 0.02 0.24 -0.14 0.01 0.15 -0.09 16 1 -0.38 0.01 0.40 -0.15 0.00 0.15 -0.09 0.00 0.10 17 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.04 0.02 -0.04 18 1 0.02 0.08 -0.03 0.05 0.21 -0.07 -0.17 -0.70 0.23 19 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 -0.29 0.39 0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.808852225.662422619.31981 X 0.99948 -0.01444 -0.02898 Y 0.01348 0.99935 -0.03330 Z 0.02944 0.03290 0.99902 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03892 0.03307 Rotational constants (GHZ): 1.65754 0.81088 0.68901 1 imaginary frequencies ignored. Zero-point vibrational energy 346560.0 (Joules/Mol) 82.82983 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.41 121.16 165.92 254.54 322.44 (Kelvin) 349.36 424.73 438.70 501.98 604.79 625.58 644.77 705.24 802.90 1011.56 1023.19 1076.05 1169.14 1182.59 1228.62 1286.15 1292.29 1365.00 1379.82 1384.17 1417.59 1492.63 1517.64 1591.59 1679.36 1705.81 1718.62 1831.25 1880.97 1903.11 1955.72 1989.20 2081.59 2265.86 2373.79 2390.70 2496.95 3896.27 3909.22 3948.40 3952.84 3965.48 3973.59 3978.96 3993.84 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142190 Thermal correction to Enthalpy= 0.143134 Thermal correction to Gibbs Free Energy= 0.095972 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136782 Sum of electronic and thermal Enthalpies= 0.137726 Sum of electronic and thermal Free Energies= 0.090564 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.185 99.261 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.448 32.224 27.766 Vibration 1 0.597 1.972 4.344 Vibration 2 0.601 1.960 3.790 Vibration 3 0.608 1.937 3.177 Vibration 4 0.628 1.871 2.361 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.782 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.664 1.390 Vibration 9 0.726 1.578 1.171 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 0.843 Vibration 12 0.807 1.365 0.801 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.717679D-44 -44.144070 -101.645477 Total V=0 0.372000D+17 16.570543 38.155086 Vib (Bot) 0.929544D-58 -58.031730 -133.622997 Vib (Bot) 1 0.324887D+01 0.511732 1.178306 Vib (Bot) 2 0.244389D+01 0.388082 0.893592 Vib (Bot) 3 0.177401D+01 0.248957 0.573244 Vib (Bot) 4 0.113652D+01 0.055576 0.127968 Vib (Bot) 5 0.881096D+00 -0.054977 -0.126589 Vib (Bot) 6 0.806492D+00 -0.093400 -0.215061 Vib (Bot) 7 0.645951D+00 -0.189800 -0.437031 Vib (Bot) 8 0.621978D+00 -0.206225 -0.474851 Vib (Bot) 9 0.529189D+00 -0.276389 -0.636410 Vib (Bot) 10 0.417614D+00 -0.379225 -0.873198 Vib (Bot) 11 0.399232D+00 -0.398775 -0.918213 Vib (Bot) 12 0.383244D+00 -0.416524 -0.959083 Vib (Bot) 13 0.338213D+00 -0.470809 -1.084078 Vib (Bot) 14 0.279044D+00 -0.554327 -1.276385 Vib (V=0) 0.481818D+03 2.682883 6.177566 Vib (V=0) 1 0.378712D+01 0.578309 1.331605 Vib (V=0) 2 0.299452D+01 0.476327 1.096783 Vib (V=0) 3 0.234313D+01 0.369796 0.851487 Vib (V=0) 4 0.174164D+01 0.240958 0.554827 Vib (V=0) 5 0.151308D+01 0.179862 0.414147 Vib (V=0) 6 0.144891D+01 0.161041 0.370811 Vib (V=0) 7 0.131686D+01 0.119538 0.275247 Vib (V=0) 8 0.129803D+01 0.113286 0.260850 Vib (V=0) 9 0.122804D+01 0.089212 0.205419 Vib (V=0) 10 0.115146D+01 0.061249 0.141031 Vib (V=0) 11 0.113983D+01 0.056841 0.130882 Vib (V=0) 12 0.112998D+01 0.053071 0.122201 Vib (V=0) 13 0.110365D+01 0.042830 0.098619 Vib (V=0) 14 0.107260D+01 0.030436 0.070081 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.901875D+06 5.955146 13.712231 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001062 0.000006255 -0.000000277 2 6 -0.000008719 -0.000006930 -0.000009735 3 6 0.000030679 0.000010681 -0.000037080 4 6 0.000008528 -0.000007002 0.000024588 5 6 -0.000004761 -0.000000054 -0.000001839 6 6 0.000000588 -0.000003365 0.000003377 7 1 -0.000000948 -0.000000075 0.000000455 8 1 0.000000706 0.000000433 0.000000058 9 1 0.000001925 -0.000000723 -0.000001595 10 1 0.000000147 0.000000098 -0.000000560 11 8 0.000003289 -0.000002408 -0.000007634 12 8 0.000016787 -0.000043547 -0.000035079 13 16 0.000024875 0.000033622 -0.000026229 14 6 -0.000093626 0.000037608 0.000079026 15 1 0.000032725 -0.000011534 -0.000007114 16 1 0.000014845 -0.000003155 -0.000014072 17 6 -0.000022739 -0.000011416 0.000016458 18 1 -0.000003968 -0.000005623 0.000008229 19 1 -0.000001395 0.000007134 0.000009023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093626 RMS 0.000022427 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000135358 RMS 0.000026785 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 --- -0.04171 0.00571 0.00723 0.00855 0.01086 Eigenvalues --- 0.01743 0.01939 0.02226 0.02275 0.02326 Eigenvalues --- 0.02654 0.02794 0.03035 0.03348 0.04424 Eigenvalues --- 0.04704 0.06346 0.07710 0.08080 0.09210 Eigenvalues --- 0.10044 0.10324 0.10876 0.10939 0.11149 Eigenvalues --- 0.11336 0.14459 0.14791 0.14966 0.16512 Eigenvalues --- 0.20305 0.25756 0.26242 0.26276 0.26508 Eigenvalues --- 0.27065 0.27437 0.27629 0.28034 0.28978 Eigenvalues --- 0.31711 0.40342 0.42211 0.44214 0.47933 Eigenvalues --- 0.50038 0.63861 0.64166 0.69274 0.71113 Eigenvalues --- 0.94149 Eigenvectors required to have negative eigenvalues: R15 D28 D30 D22 D19 1 0.75789 0.31621 0.25886 -0.22489 -0.18541 R14 A20 R9 D29 R6 1 -0.15620 0.13654 -0.13151 -0.11368 0.10676 Angle between quadratic step and forces= 89.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046321 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55794 0.00001 0.00000 -0.00004 -0.00004 2.55789 R2 2.73747 0.00000 0.00000 0.00006 0.00006 2.73753 R3 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75826 -0.00001 0.00000 0.00009 0.00009 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75952 -0.00004 0.00000 0.00011 0.00011 2.75963 R7 2.58614 0.00000 0.00000 -0.00016 -0.00016 2.58598 R8 2.76004 -0.00001 0.00000 0.00007 0.00007 2.76011 R9 2.59716 0.00000 0.00000 -0.00015 -0.00015 2.59701 R10 2.55878 0.00000 0.00000 -0.00004 -0.00004 2.55873 R11 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.69457 -0.00001 0.00000 -0.00006 -0.00006 2.69451 R14 2.74372 0.00003 0.00000 -0.00017 -0.00017 2.74355 R15 3.97223 -0.00007 0.00000 0.00189 0.00189 3.97412 R16 2.04708 0.00001 0.00000 0.00002 0.00002 2.04710 R17 2.04950 0.00000 0.00000 -0.00002 -0.00002 2.04948 R18 2.04604 -0.00001 0.00000 -0.00002 -0.00002 2.04601 R19 2.04797 -0.00001 0.00000 -0.00003 -0.00003 2.04794 A1 2.09825 0.00000 0.00000 0.00002 0.00002 2.09827 A2 2.12731 0.00000 0.00000 0.00001 0.00001 2.12732 A3 2.05759 0.00000 0.00000 -0.00003 -0.00003 2.05757 A4 2.12374 -0.00001 0.00000 0.00003 0.00003 2.12377 A5 2.11796 0.00000 0.00000 -0.00001 -0.00001 2.11796 A6 2.04143 0.00000 0.00000 -0.00002 -0.00002 2.04141 A7 2.06092 0.00001 0.00000 -0.00006 -0.00006 2.06087 A8 2.10328 0.00003 0.00000 -0.00011 -0.00011 2.10318 A9 2.11228 -0.00003 0.00000 0.00016 0.00016 2.11244 A10 2.05204 0.00001 0.00000 0.00001 0.00001 2.05205 A11 2.12203 -0.00003 0.00000 0.00005 0.00005 2.12208 A12 2.10227 0.00002 0.00000 -0.00003 -0.00003 2.10224 A13 2.12231 -0.00001 0.00000 0.00001 0.00001 2.12233 A14 2.04273 0.00000 0.00000 -0.00002 -0.00002 2.04271 A15 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.05361 0.00000 0.00000 -0.00002 -0.00002 2.05359 A18 2.12094 0.00000 0.00000 0.00002 0.00002 2.12096 A19 2.11836 -0.00014 0.00000 -0.00019 -0.00019 2.11817 A20 2.27697 0.00001 0.00000 0.00018 0.00018 2.27715 A21 1.70403 -0.00006 0.00000 0.00025 0.00025 1.70428 A22 2.13309 -0.00001 0.00000 -0.00017 -0.00017 2.13293 A23 2.16408 0.00000 0.00000 0.00007 0.00007 2.16416 A24 1.74714 0.00009 0.00000 0.00105 0.00105 1.74818 A25 1.36562 -0.00001 0.00000 -0.00102 -0.00102 1.36460 A26 1.97854 0.00001 0.00000 0.00006 0.00006 1.97860 A27 2.11777 0.00000 0.00000 0.00009 0.00009 2.11786 A28 2.14309 0.00001 0.00000 0.00010 0.00010 2.14319 A29 1.96296 0.00000 0.00000 0.00005 0.00005 1.96300 D1 0.02347 0.00000 0.00000 -0.00011 -0.00011 0.02336 D2 -3.12936 0.00000 0.00000 -0.00006 -0.00006 -3.12942 D3 -3.12583 0.00000 0.00000 -0.00009 -0.00009 -3.12592 D4 0.00453 0.00000 0.00000 -0.00003 -0.00003 0.00449 D5 0.00161 0.00000 0.00000 -0.00006 -0.00006 0.00155 D6 3.13796 0.00000 0.00000 -0.00001 -0.00001 3.13795 D7 -3.13258 0.00001 0.00000 -0.00009 -0.00009 -3.13267 D8 0.00377 0.00000 0.00000 -0.00003 -0.00003 0.00373 D9 -0.03440 -0.00001 0.00000 0.00027 0.00027 -0.03413 D10 -3.05317 0.00000 0.00000 0.00033 0.00033 -3.05284 D11 3.11796 -0.00001 0.00000 0.00022 0.00022 3.11818 D12 0.09918 0.00001 0.00000 0.00028 0.00028 0.09946 D13 0.02066 0.00001 0.00000 -0.00025 -0.00025 0.02041 D14 -2.99598 0.00003 0.00000 -0.00051 -0.00051 -2.99649 D15 3.03877 0.00000 0.00000 -0.00033 -0.00033 3.03844 D16 0.02214 0.00002 0.00000 -0.00060 -0.00060 0.02154 D17 1.97870 0.00007 0.00000 0.00072 0.00072 1.97943 D18 0.10985 0.00001 0.00000 -0.00068 -0.00068 0.10917 D19 -2.89190 0.00002 0.00000 -0.00034 -0.00034 -2.89224 D20 -1.03642 0.00009 0.00000 0.00080 0.00080 -1.03562 D21 -2.90528 0.00002 0.00000 -0.00060 -0.00060 -2.90588 D22 0.37616 0.00003 0.00000 -0.00026 -0.00026 0.37590 D23 0.00298 0.00000 0.00000 0.00008 0.00008 0.00306 D24 -3.14004 0.00000 0.00000 0.00004 0.00004 -3.14000 D25 3.02110 -0.00002 0.00000 0.00035 0.00035 3.02145 D26 -0.12192 -0.00002 0.00000 0.00031 0.00031 -0.12161 D27 3.06041 -0.00002 0.00000 0.00012 0.00011 3.06052 D28 -0.47207 0.00000 0.00000 0.00087 0.00087 -0.47120 D29 0.04732 0.00000 0.00000 -0.00016 -0.00016 0.04716 D30 2.79803 0.00001 0.00000 0.00059 0.00059 2.79862 D31 -0.01480 0.00000 0.00000 0.00008 0.00008 -0.01472 D32 3.13225 0.00000 0.00000 0.00002 0.00002 3.13227 D33 3.12828 -0.00001 0.00000 0.00012 0.00012 3.12840 D34 -0.00786 0.00000 0.00000 0.00007 0.00007 -0.00780 D35 -1.78242 0.00001 0.00000 0.00087 0.00087 -1.78155 D36 0.69846 0.00001 0.00000 -0.00118 -0.00118 0.69729 D37 2.87607 0.00001 0.00000 -0.00097 -0.00097 2.87510 D38 -1.45264 0.00000 0.00000 -0.00119 -0.00119 -1.45383 Item Value Threshold Converged? 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WALCOT - ODE TO PITT Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 11:20:02 2018.