Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1160. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\TS comp EX3extension-2 0171120T181434Z-001\TS comp EX3extension\ytsTSoptts EXO.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 1.51703 1.53251 0. C 1.45317 0.16333 -0.06058 C 2.60759 1.57215 -2.14738 C 2.12338 2.26797 -1.06012 H 1.01036 2.08266 0.79354 H 2.05992 3.35076 -1.0651 H 2.90425 2.08736 -3.06296 H 0.89801 -0.40584 0.68496 O 0.853 1.02612 -2.82067 O -0.40764 -1.18977 -2.15363 S -0.00917 0.16736 -2.02795 C 3.04917 0.1607 -1.99678 C 2.39233 -0.60362 -0.90322 C 2.63944 -1.90079 -0.66306 H 2.16365 -2.45861 0.13007 H 3.3263 -2.49718 -1.24488 C 3.99584 -0.34685 -2.79867 H 4.36928 -1.35796 -2.71566 H 4.46415 0.21303 -3.59531 Add virtual bond connecting atoms O9 and C3 Dist= 3.70D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.372 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4256 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.09 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.4766 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3787 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0917 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.9571 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.4866 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0847 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4523 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.42 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.4871 calculate D2E/DX2 analytically ! ! R14 R(12,17) 1.3404 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.3422 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0801 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0798 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0811 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0805 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.1182 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.9296 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.5867 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 120.9725 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 120.9264 calculate D2E/DX2 analytically ! ! A6 A(8,2,13) 116.3004 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 121.2426 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 95.5805 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 120.2409 calculate D2E/DX2 analytically ! ! A10 A(7,3,9) 94.9779 calculate D2E/DX2 analytically ! ! A11 A(7,3,12) 116.8944 calculate D2E/DX2 analytically ! ! A12 A(9,3,12) 92.0781 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 118.388 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 119.5725 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 121.3835 calculate D2E/DX2 analytically ! ! A16 A(3,9,11) 120.6263 calculate D2E/DX2 analytically ! ! A17 A(9,11,10) 133.1106 calculate D2E/DX2 analytically ! ! A18 A(3,12,13) 115.5495 calculate D2E/DX2 analytically ! ! A19 A(3,12,17) 120.5767 calculate D2E/DX2 analytically ! ! A20 A(13,12,17) 123.8646 calculate D2E/DX2 analytically ! ! A21 A(2,13,12) 115.6975 calculate D2E/DX2 analytically ! ! A22 A(2,13,14) 121.1303 calculate D2E/DX2 analytically ! ! A23 A(12,13,14) 123.1616 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 123.3284 calculate D2E/DX2 analytically ! ! A25 A(13,14,16) 123.6761 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 112.9938 calculate D2E/DX2 analytically ! ! A27 A(12,17,18) 123.5157 calculate D2E/DX2 analytically ! ! A28 A(12,17,19) 123.4338 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 113.0504 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -173.2014 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) 22.6452 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) -0.2398 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,13) -164.3932 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 1.5224 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 172.3704 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -171.6027 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) -0.7547 calculate D2E/DX2 analytically ! ! D9 D(1,2,13,12) -20.5395 calculate D2E/DX2 analytically ! ! D10 D(1,2,13,14) 158.3136 calculate D2E/DX2 analytically ! ! D11 D(8,2,13,12) 174.5995 calculate D2E/DX2 analytically ! ! D12 D(8,2,13,14) -6.5474 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) 168.147 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,6) -2.5276 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,1) 68.8678 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,6) -101.8068 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,1) -26.8215 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,6) 162.5039 calculate D2E/DX2 analytically ! ! D19 D(4,3,9,11) -62.9063 calculate D2E/DX2 analytically ! ! D20 D(7,3,9,11) 174.9789 calculate D2E/DX2 analytically ! ! D21 D(12,3,9,11) 57.7518 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,13) 27.2614 calculate D2E/DX2 analytically ! ! D23 D(4,3,12,17) -151.6719 calculate D2E/DX2 analytically ! ! D24 D(7,3,12,13) -167.0749 calculate D2E/DX2 analytically ! ! D25 D(7,3,12,17) 13.9918 calculate D2E/DX2 analytically ! ! D26 D(9,3,12,13) -70.4273 calculate D2E/DX2 analytically ! ! D27 D(9,3,12,17) 110.6394 calculate D2E/DX2 analytically ! ! D28 D(3,9,11,10) -108.6155 calculate D2E/DX2 analytically ! ! D29 D(3,12,13,2) -3.68 calculate D2E/DX2 analytically ! ! D30 D(3,12,13,14) 177.4928 calculate D2E/DX2 analytically ! ! D31 D(17,12,13,2) 175.2139 calculate D2E/DX2 analytically ! ! D32 D(17,12,13,14) -3.6133 calculate D2E/DX2 analytically ! ! D33 D(3,12,17,18) 178.468 calculate D2E/DX2 analytically ! ! D34 D(3,12,17,19) -1.5556 calculate D2E/DX2 analytically ! ! D35 D(13,12,17,18) -0.3729 calculate D2E/DX2 analytically ! ! D36 D(13,12,17,19) 179.6035 calculate D2E/DX2 analytically ! ! D37 D(2,13,14,15) 1.2629 calculate D2E/DX2 analytically ! ! D38 D(2,13,14,16) -179.246 calculate D2E/DX2 analytically ! ! D39 D(12,13,14,15) -179.9717 calculate D2E/DX2 analytically ! ! D40 D(12,13,14,16) -0.4806 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.517028 1.532508 0.000000 2 6 0 1.453174 0.163332 -0.060578 3 6 0 2.607593 1.572149 -2.147379 4 6 0 2.123381 2.267973 -1.060122 5 1 0 1.010359 2.082659 0.793535 6 1 0 2.059920 3.350760 -1.065098 7 1 0 2.904248 2.087359 -3.062957 8 1 0 0.898010 -0.405839 0.684964 9 8 0 0.853000 1.026120 -2.820666 10 8 0 -0.407638 -1.189772 -2.153630 11 16 0 -0.009171 0.167360 -2.027954 12 6 0 3.049171 0.160704 -1.996782 13 6 0 2.392335 -0.603619 -0.903222 14 6 0 2.639441 -1.900794 -0.663057 15 1 0 2.163654 -2.458606 0.130073 16 1 0 3.326305 -2.497184 -1.244876 17 6 0 3.995836 -0.346846 -2.798669 18 1 0 4.369277 -1.357964 -2.715660 19 1 0 4.464146 0.213031 -3.595310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372002 0.000000 3 C 2.408763 2.769871 0.000000 4 C 1.425634 2.424413 1.378681 0.000000 5 H 1.090448 2.146954 3.385373 2.170070 0.000000 6 H 2.176053 3.396601 2.152843 1.084657 2.482776 7 H 3.407924 3.849906 1.091663 2.157249 4.296437 8 H 2.146986 1.089952 3.854514 3.419961 2.493398 9 O 2.941686 2.953421 1.957054 2.501116 3.768751 10 O 3.969039 3.110366 4.088993 4.422422 4.626586 11 S 2.881928 2.451334 2.972398 3.145958 3.559299 12 C 2.866434 2.509203 1.486556 2.484955 3.954306 13 C 2.478913 1.476579 2.515597 2.888424 3.464813 14 C 3.672468 2.455774 3.776978 4.219312 4.543508 15 H 4.045248 2.723176 4.650898 4.874293 4.732162 16 H 4.589294 3.462590 4.229720 4.918118 5.522109 17 C 4.184377 3.771280 2.456408 3.655942 5.264931 18 H 4.885178 4.226992 3.465838 4.575180 5.952702 19 H 4.832471 4.643571 2.718546 4.016111 5.889492 6 7 8 9 10 6 H 0.000000 7 H 2.510082 0.000000 8 H 4.304043 4.928280 0.000000 9 O 3.153193 2.322187 3.787080 0.000000 10 O 5.281115 4.747110 3.221317 2.635208 0.000000 11 S 3.916920 3.639456 2.917440 1.452308 1.419992 12 C 3.467436 2.206747 3.484283 2.500179 3.714555 13 C 3.971626 3.488248 2.189625 2.949948 3.122010 14 C 5.298707 4.662082 2.661697 4.051355 3.465841 15 H 5.931941 5.604437 2.474593 4.750578 3.665622 16 H 5.986192 4.949908 3.740939 4.584105 4.059248 17 C 4.519439 2.680815 4.662157 3.429714 4.529590 18 H 5.498142 3.759944 4.951816 4.249598 4.812804 19 H 4.693359 2.495954 5.605450 3.781741 5.270728 11 12 13 14 15 11 S 0.000000 12 C 3.058508 0.000000 13 C 2.761641 1.487110 0.000000 14 C 3.627031 2.489272 1.342164 0.000000 15 H 4.034098 3.488329 2.135643 1.080085 0.000000 16 H 4.340323 2.776065 2.138835 1.079804 1.801036 17 C 4.110777 1.340449 2.495970 2.969074 4.048944 18 H 4.687255 2.136777 2.786085 2.738645 3.764888 19 H 4.740175 2.135459 3.493802 4.049187 5.129170 16 17 18 19 16 H 0.000000 17 C 2.736147 0.000000 18 H 2.132796 1.081068 0.000000 19 H 3.763574 1.080469 1.803000 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111152 -1.311426 1.591998 2 6 0 0.175006 0.057750 1.531420 3 6 0 -0.979413 -1.351067 -0.555381 4 6 0 -0.495201 -2.046891 0.531876 5 1 0 0.617821 -1.861577 2.385533 6 1 0 -0.431740 -3.129678 0.526900 7 1 0 -1.276068 -1.866277 -1.470959 8 1 0 0.730170 0.626921 2.276962 9 8 0 0.775180 -0.805038 -1.228668 10 8 0 2.035818 1.410854 -0.561632 11 16 0 1.637351 0.053722 -0.435956 12 6 0 -1.420991 0.060378 -0.404784 13 6 0 -0.764155 0.824701 0.688776 14 6 0 -1.011261 2.121876 0.928941 15 1 0 -0.535474 2.679688 1.722071 16 1 0 -1.698125 2.718266 0.347122 17 6 0 -2.367656 0.567928 -1.206671 18 1 0 -2.741097 1.579046 -1.123662 19 1 0 -2.835966 0.008051 -2.003312 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2883220 1.0809238 0.9268452 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.210046874142 -2.478236268475 3.008440030834 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.330713253131 0.109131408269 2.893964201156 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 -1.850822300366 -2.553147056234 -1.049518182676 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 -0.935794131772 -3.868063784491 1.005099783387 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 H5 Shell 5 S 6 bf 17 - 17 1.167512601915 -3.517870918603 4.508003857694 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 H6 Shell 6 S 6 bf 18 - 18 -0.815870068627 -5.914234665772 0.995696506150 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 H7 Shell 7 S 6 bf 19 - 19 -2.411418933505 -3.526752899083 -2.779709855971 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 20 - 20 1.379821091530 1.184708799508 4.302834401720 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 O9 Shell 9 SP 6 bf 21 - 24 1.464877867144 -1.521301537651 -2.321846221508 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 O10 Shell 10 SP 6 bf 25 - 28 3.847138126690 2.666127660562 -1.061330860732 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 S11 Shell 11 SPD 6 bf 29 - 37 3.094144815495 0.101519798073 -0.823837639256 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 C12 Shell 12 SP 6 bf 38 - 41 -2.685283986147 0.114097382990 -0.764931096241 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 C13 Shell 13 SP 6 bf 42 - 45 -1.444043939946 1.558458622884 1.301597813637 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 C14 Shell 14 SP 6 bf 46 - 49 -1.911006789063 4.009764084387 1.755443890341 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 -1.011899740309 5.063876065265 3.254242378117 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 -3.208991723887 5.136777755707 0.655965321432 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 -4.474221647465 1.073227747948 -2.280277915763 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 -5.179923007154 2.983963803202 -2.123413639198 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -5.359199213632 0.015213483662 -3.785711231991 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 348.5861123258 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) = 0.870792715688E-02 A.U. after 22 cycles NFock= 21 Conv=0.28D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.22D-04 Max=4.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.04D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.32D-05 Max=2.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.39D-06 Max=8.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.24D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.03D-07 Max=5.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.36D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.29D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.72D-09 Max=4.67D-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 -- -1.17346 -1.10960 -1.07953 -1.01291 -0.98942 Alpha occ. eigenvalues -- -0.89937 -0.84377 -0.77030 -0.74544 -0.71655 Alpha occ. eigenvalues -- -0.63126 -0.60554 -0.59903 -0.58324 -0.54690 Alpha occ. eigenvalues -- -0.53977 -0.52449 -0.52142 -0.50885 -0.48904 Alpha occ. eigenvalues -- -0.47484 -0.45250 -0.44329 -0.43412 -0.42653 Alpha occ. eigenvalues -- -0.40086 -0.37097 -0.34889 -0.30912 Alpha virt. eigenvalues -- -0.02841 -0.01647 0.02006 0.03121 0.04500 Alpha virt. eigenvalues -- 0.08738 0.10514 0.13740 0.13998 0.15386 Alpha virt. eigenvalues -- 0.16786 0.17966 0.19218 0.19809 0.20932 Alpha virt. eigenvalues -- 0.21333 0.21443 0.21666 0.22121 0.22487 Alpha virt. eigenvalues -- 0.22813 0.22970 0.23903 0.28400 0.29359 Alpha virt. eigenvalues -- 0.29810 0.30659 0.33468 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17346 -1.10960 -1.07953 -1.01291 -0.98942 1 1 C 1S 0.07400 -0.24370 -0.22577 0.39322 -0.12573 2 1PX -0.00099 0.02985 0.03490 -0.01758 -0.03317 3 1PY 0.02713 -0.04465 -0.05055 -0.00075 -0.12263 4 1PZ -0.02887 0.07527 0.05142 -0.06219 -0.05293 5 2 C 1S 0.10310 -0.22316 -0.24701 0.16525 -0.34661 6 1PX 0.00111 0.04912 0.05787 0.03559 0.03779 7 1PY -0.00772 0.05867 0.02764 -0.17895 -0.05476 8 1PZ -0.04443 0.05281 0.04295 0.03046 0.00632 9 3 C 1S 0.06392 -0.26558 -0.22351 0.08902 0.38142 10 1PX 0.02251 -0.03875 0.02069 0.07918 -0.03664 11 1PY 0.02526 -0.04453 -0.03740 -0.12080 0.02075 12 1PZ 0.02101 -0.06832 -0.07000 0.10408 0.00033 13 4 C 1S 0.05836 -0.24512 -0.20816 0.33934 0.18537 14 1PX 0.00856 -0.00966 0.00886 0.04562 -0.06078 15 1PY 0.03403 -0.09947 -0.08023 0.06177 0.01899 16 1PZ -0.00330 0.01764 -0.00059 0.05022 -0.11890 17 5 H 1S 0.01928 -0.07109 -0.06827 0.15347 -0.05383 18 6 H 1S 0.01343 -0.07005 -0.06001 0.12708 0.07473 19 7 H 1S 0.01491 -0.08318 -0.07028 0.01282 0.17523 20 8 H 1S 0.03414 -0.06125 -0.08307 0.04694 -0.16325 21 9 O 1S 0.39396 -0.38865 0.50887 -0.07108 0.01904 22 1PX 0.11578 -0.01648 0.13593 -0.02119 -0.05620 23 1PY 0.15862 -0.03972 0.09935 -0.03084 -0.01948 24 1PZ 0.11941 -0.09955 0.07323 0.01207 0.00316 25 10 O 1S 0.47614 0.46984 -0.28872 0.04259 0.07758 26 1PX -0.09496 -0.03051 0.01460 0.00106 0.00295 27 1PY -0.25098 -0.15307 0.06304 -0.01047 -0.01571 28 1PZ 0.00459 0.01820 -0.03125 0.00786 -0.00855 29 11 S 1S 0.62048 0.04865 0.10352 0.00307 -0.01269 30 1PX -0.08350 0.19430 -0.13373 0.01803 0.02664 31 1PY 0.13586 0.30649 -0.24836 0.01696 0.02603 32 1PZ -0.13959 0.03333 -0.15104 0.04263 -0.03108 33 1D 0 -0.04065 -0.02342 0.01201 -0.00234 -0.00802 34 1D+1 0.02666 -0.01959 0.03602 -0.00733 0.00105 35 1D-1 0.02307 -0.02578 0.03817 -0.00693 -0.00527 36 1D+2 -0.05153 -0.04275 0.01796 -0.00378 -0.00555 37 1D-2 0.07211 0.00335 0.02110 -0.00006 0.00507 38 12 C 1S 0.07501 -0.25464 -0.28970 -0.33230 0.27392 39 1PX 0.03217 -0.04426 -0.01266 0.08990 -0.08657 40 1PY -0.00398 0.03359 0.00195 -0.14288 -0.12665 41 1PZ 0.01486 -0.03119 -0.03727 0.04971 -0.14979 42 13 C 1S 0.09684 -0.22834 -0.29854 -0.27709 -0.34135 43 1PX 0.02705 -0.00411 0.00517 0.09958 -0.07670 44 1PY -0.02455 0.06389 0.03488 -0.12920 -0.11856 45 1PZ -0.01096 0.01631 0.00822 0.07755 -0.14092 46 14 C 1S 0.03354 -0.08857 -0.15787 -0.30198 -0.34736 47 1PX 0.00982 -0.00758 -0.01221 0.00733 -0.04989 48 1PY -0.02303 0.05714 0.08193 0.08999 0.10767 49 1PZ -0.00599 0.01222 0.01723 0.04792 -0.01527 50 15 H 1S 0.01166 -0.02738 -0.05320 -0.09921 -0.15141 51 16 H 1S 0.00989 -0.03092 -0.05744 -0.13740 -0.10966 52 17 C 1S 0.02081 -0.10729 -0.15567 -0.35941 0.28294 53 1PX 0.01446 -0.04770 -0.05563 -0.08208 0.05797 54 1PY -0.00472 0.02706 0.02727 0.01468 -0.08364 55 1PZ 0.00971 -0.03935 -0.05372 -0.07946 0.02578 56 18 H 1S 0.00708 -0.03537 -0.05749 -0.15484 0.07950 57 19 H 1S 0.00579 -0.03627 -0.05172 -0.12530 0.13204 6 7 8 9 10 O O O O O Eigenvalues -- -0.89937 -0.84377 -0.77030 -0.74544 -0.71655 1 1 C 1S 0.29306 0.27039 -0.05250 -0.13933 0.21091 2 1PX 0.07548 -0.01351 0.07819 -0.00408 0.10533 3 1PY 0.13943 -0.24331 0.18959 0.02631 0.01348 4 1PZ 0.10335 -0.02445 0.10237 -0.06487 0.14014 5 2 C 1S 0.26851 -0.24582 0.27435 0.06199 -0.13355 6 1PX 0.05781 0.04508 0.11500 0.05397 0.10561 7 1PY -0.16508 -0.11449 0.05063 0.10014 -0.23659 8 1PZ 0.06993 0.06411 0.16788 -0.04195 0.09011 9 3 C 1S -0.32645 -0.18328 0.25368 0.04609 0.13936 10 1PX -0.05834 0.04767 -0.03007 -0.03657 -0.11699 11 1PY 0.13472 -0.14609 -0.11691 -0.11320 0.21567 12 1PZ -0.06583 0.06324 -0.16761 0.05866 -0.11475 13 4 C 1S -0.25955 0.31630 -0.10819 0.09266 -0.24132 14 1PX 0.08890 0.09492 -0.07336 -0.05376 0.02188 15 1PY 0.01927 -0.08871 -0.00210 -0.04305 0.13197 16 1PZ 0.19552 0.16156 -0.18422 -0.09077 0.07041 17 5 H 1S 0.15314 0.17952 -0.01493 -0.10152 0.18588 18 6 H 1S -0.12546 0.19627 -0.05001 0.06567 -0.19053 19 7 H 1S -0.14165 -0.07770 0.23956 0.02659 0.07779 20 8 H 1S 0.11466 -0.10465 0.24379 0.06031 -0.06603 21 9 O 1S -0.03926 0.03319 0.15274 -0.46824 -0.14599 22 1PX 0.06024 0.07712 -0.09790 0.18724 0.01382 23 1PY 0.03604 -0.00420 -0.07997 0.14802 0.07193 24 1PZ -0.00859 -0.01832 -0.03990 0.16474 0.04601 25 10 O 1S -0.04561 0.02582 0.10329 -0.47256 -0.14432 26 1PX 0.00083 0.01464 0.01337 -0.07107 -0.01736 27 1PY -0.00389 -0.00489 0.04357 -0.23415 -0.09100 28 1PZ 0.00464 -0.01493 0.01043 0.03977 0.00016 29 11 S 1S 0.03792 -0.00215 -0.09841 0.48610 0.15382 30 1PX -0.00538 0.04127 0.00436 0.00311 0.01574 31 1PY -0.01954 -0.02206 0.01700 -0.05279 -0.00995 32 1PZ 0.01946 -0.05336 0.02960 0.06152 -0.00234 33 1D 0 0.00701 -0.00030 -0.00126 0.00728 0.00062 34 1D+1 0.00031 0.00643 -0.00348 -0.00326 0.00184 35 1D-1 0.00312 0.00564 -0.00303 0.00316 -0.00552 36 1D+2 0.00227 -0.00881 -0.00320 0.00822 0.00453 37 1D-2 -0.00116 0.00704 0.00098 -0.00887 -0.00034 38 12 C 1S 0.12351 -0.15563 -0.22599 -0.10374 0.18870 39 1PX -0.14821 -0.16432 -0.10772 -0.04999 0.04239 40 1PY 0.10899 0.14944 -0.17438 -0.01454 -0.18095 41 1PZ -0.11550 -0.09448 -0.21824 -0.04304 -0.06181 42 13 C 1S -0.14179 -0.13876 -0.21610 -0.03569 -0.20372 43 1PX 0.03029 -0.11148 0.14288 0.09194 -0.12040 44 1PY -0.16557 0.25226 0.13515 0.01593 0.08037 45 1PZ -0.01833 -0.00656 0.22990 0.06571 -0.11757 46 14 C 1S -0.31784 0.32278 0.18133 -0.00685 0.24574 47 1PX -0.01643 -0.05003 0.04494 0.03229 -0.07469 48 1PY 0.03432 0.07869 0.13175 0.01576 0.21119 49 1PZ -0.00148 -0.02029 0.10871 0.02825 -0.00599 50 15 H 1S -0.14062 0.15111 0.18326 0.02151 0.16222 51 16 H 1S -0.12379 0.20428 0.08375 -0.01491 0.20718 52 17 C 1S 0.37363 0.26247 0.16822 0.10818 -0.22955 53 1PX 0.01819 -0.05898 -0.10521 -0.06748 0.14975 54 1PY -0.01205 0.07442 -0.04109 0.01470 -0.13401 55 1PZ 0.01423 -0.02503 -0.14186 -0.06055 0.09149 56 18 H 1S 0.15749 0.17822 0.07824 0.06988 -0.20029 57 19 H 1S 0.16481 0.12450 0.17970 0.09053 -0.14986 11 12 13 14 15 O O O O O Eigenvalues -- -0.63126 -0.60554 -0.59903 -0.58324 -0.54690 1 1 C 1S -0.02709 -0.00969 -0.16385 0.07508 -0.00917 2 1PX -0.13633 0.15912 -0.08826 -0.12116 0.10925 3 1PY 0.22073 0.22243 0.15320 0.12296 -0.04631 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24 1PZ 1.64332 25 10 O 1S 1.87333 26 1PX 1.57022 27 1PY 1.47507 28 1PZ 1.67746 29 11 S 1S 1.89052 30 1PX 0.79352 31 1PY 0.79783 32 1PZ 0.87147 33 1D 0 0.06735 34 1D+1 0.03864 35 1D-1 0.09365 36 1D+2 0.11123 37 1D-2 0.17784 38 12 C 1S 1.09889 39 1PX 0.97282 40 1PY 0.96655 41 1PZ 0.96701 42 13 C 1S 1.08533 43 1PX 0.95518 44 1PY 0.95110 45 1PZ 0.95041 46 14 C 1S 1.12252 47 1PX 1.08876 48 1PY 1.03503 49 1PZ 1.10790 50 15 H 1S 0.83977 51 16 H 1S 0.84095 52 17 C 1S 1.12338 53 1PX 1.03100 54 1PY 1.12443 55 1PZ 1.05211 56 18 H 1S 0.84000 57 19 H 1S 0.84295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.026029 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.311719 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.918526 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.320793 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862734 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836629 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.855583 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.835627 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.598116 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.596072 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.842057 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.005268 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.942026 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.354224 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839769 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840955 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.330924 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839998 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.842951 Mulliken charges: 1 1 C -0.026029 2 C -0.311719 3 C 0.081474 4 C -0.320793 5 H 0.137266 6 H 0.163371 7 H 0.144417 8 H 0.164373 9 O -0.598116 10 O -0.596072 11 S 1.157943 12 C -0.005268 13 C 0.057974 14 C -0.354224 15 H 0.160231 16 H 0.159045 17 C -0.330924 18 H 0.160002 19 H 0.157049 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.111237 2 C -0.147345 3 C 0.225891 4 C -0.157422 9 O -0.598116 10 O -0.596072 11 S 1.157943 12 C -0.005268 13 C 0.057974 14 C -0.034947 17 C -0.013874 APT charges: 1 1 C -0.026029 2 C -0.311719 3 C 0.081474 4 C -0.320793 5 H 0.137266 6 H 0.163371 7 H 0.144417 8 H 0.164373 9 O -0.598116 10 O -0.596072 11 S 1.157943 12 C -0.005268 13 C 0.057974 14 C -0.354224 15 H 0.160231 16 H 0.159045 17 C -0.330924 18 H 0.160002 19 H 0.157049 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.111237 2 C -0.147345 3 C 0.225891 4 C -0.157422 9 O -0.598116 10 O -0.596072 11 S 1.157943 12 C -0.005268 13 C 0.057974 14 C -0.034947 17 C -0.013874 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3991 Y= -0.8565 Z= 1.2778 Tot= 1.5892 N-N= 3.485861123258D+02 E-N=-6.255050649668D+02 KE=-3.454770646443D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173460 -0.919081 2 O -1.109604 -0.994604 3 O -1.079527 -0.978316 4 O -1.012915 -1.023949 5 O -0.989418 -1.005090 6 O -0.899375 -0.911387 7 O -0.843773 -0.861367 8 O -0.770300 -0.771197 9 O -0.745437 -0.632485 10 O -0.716555 -0.721748 11 O -0.631256 -0.628766 12 O -0.605537 -0.581108 13 O -0.599027 -0.599134 14 O -0.583244 -0.495034 15 O -0.546902 -0.398684 16 O -0.539773 -0.436269 17 O -0.524494 -0.506572 18 O -0.521424 -0.468933 19 O -0.508845 -0.530341 20 O -0.489037 -0.482919 21 O -0.474839 -0.390794 22 O -0.452497 -0.430314 23 O -0.443293 -0.382702 24 O -0.434121 -0.345412 25 O -0.426525 -0.401943 26 O -0.400862 -0.397185 27 O -0.370967 -0.361670 28 O -0.348888 -0.271622 29 O -0.309125 -0.345228 30 V -0.028407 -0.289870 31 V -0.016472 -0.163095 32 V 0.020061 -0.115818 33 V 0.031208 -0.268988 34 V 0.045001 -0.251467 35 V 0.087385 -0.220277 36 V 0.105142 -0.053010 37 V 0.137395 -0.221271 38 V 0.139980 -0.224234 39 V 0.153864 -0.240174 40 V 0.167862 -0.186773 41 V 0.179662 -0.211080 42 V 0.192178 -0.242099 43 V 0.198093 -0.213730 44 V 0.209324 -0.197468 45 V 0.213326 -0.246639 46 V 0.214428 -0.222237 47 V 0.216657 -0.227857 48 V 0.221207 -0.235917 49 V 0.224865 -0.240576 50 V 0.228135 -0.236574 51 V 0.229699 -0.241026 52 V 0.239029 -0.250206 53 V 0.283996 -0.063249 54 V 0.293594 -0.126959 55 V 0.298097 -0.104153 56 V 0.306591 -0.107701 57 V 0.334680 -0.047316 Total kinetic energy from orbitals=-3.454770646443D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 65.654 17.495 123.002 21.839 5.489 72.146 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 -0.000036459 -0.000003862 0.000040390 2 6 0.001508914 -0.000003392 0.002055709 3 6 0.009782403 0.003115006 0.003782655 4 6 0.000040644 0.000016178 -0.000079754 5 1 0.000009991 0.000007456 -0.000009531 6 1 -0.000004303 -0.000021627 0.000009566 7 1 0.000015783 -0.000006626 0.000008850 8 1 0.000006240 -0.000004798 0.000010847 9 8 -0.009828003 -0.003073177 -0.003765940 10 8 0.000004453 -0.000019885 -0.000019316 11 16 -0.001549462 0.000045584 -0.002033172 12 6 0.000010780 -0.000006775 0.000016005 13 6 0.000032615 -0.000041271 -0.000019561 14 6 -0.000011372 0.000000896 0.000004023 15 1 0.000007704 0.000001983 0.000003928 16 1 -0.000000974 -0.000001881 -0.000004298 17 6 0.000011471 -0.000009599 0.000005095 18 1 -0.000004704 0.000003407 -0.000004668 19 1 0.000004278 0.000002384 -0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.009828003 RMS 0.002106717 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013048436 RMS 0.001737140 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03401 0.00190 0.00876 0.01054 0.01162 Eigenvalues --- 0.01682 0.01835 0.01937 0.01972 0.02078 Eigenvalues --- 0.02403 0.02873 0.03530 0.04135 0.04433 Eigenvalues --- 0.04566 0.06401 0.07499 0.07852 0.08538 Eigenvalues --- 0.08595 0.10179 0.10480 0.10685 0.10809 Eigenvalues --- 0.10951 0.13722 0.14362 0.14869 0.15639 Eigenvalues --- 0.17829 0.18533 0.25986 0.26139 0.26847 Eigenvalues --- 0.26865 0.27002 0.27663 0.27937 0.28013 Eigenvalues --- 0.28132 0.36881 0.37490 0.39088 0.45590 Eigenvalues --- 0.50198 0.57283 0.59062 0.69424 0.75571 Eigenvalues --- 0.77018 Eigenvectors required to have negative eigenvalues: R8 D9 D2 D17 D4 1 0.75837 0.21669 -0.21082 0.19376 -0.17973 D10 D22 R11 D18 D23 1 0.17304 -0.17218 -0.16146 0.15620 -0.13543 RFO step: Lambda0=3.330593217D-03 Lambda=-1.15856239D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05030149 RMS(Int)= 0.00168055 Iteration 2 RMS(Cart)= 0.00255061 RMS(Int)= 0.00064903 Iteration 3 RMS(Cart)= 0.00000420 RMS(Int)= 0.00064903 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59271 0.00000 0.00000 0.02945 0.02945 2.62216 R2 2.69406 0.00041 0.00000 -0.03341 -0.03332 2.66073 R3 2.06065 -0.00001 0.00000 0.00036 0.00036 2.06101 R4 2.05971 0.00001 0.00000 0.00018 0.00018 2.05989 R5 2.79033 0.00025 0.00000 0.00455 0.00443 2.79476 R6 2.60533 0.00037 0.00000 0.03073 0.03081 2.63614 R7 2.06294 -0.00001 0.00000 0.00038 0.00038 2.06332 R8 3.69830 0.01305 0.00000 -0.13077 -0.13077 3.56752 R9 2.80918 0.00031 0.00000 0.00468 0.00472 2.81390 R10 2.04970 -0.00002 0.00000 -0.00100 -0.00100 2.04870 R11 2.74447 -0.00022 0.00000 0.03940 0.03940 2.78387 R12 2.68340 0.00002 0.00000 0.01212 0.01212 2.69551 R13 2.81023 0.00049 0.00000 -0.00032 -0.00041 2.80982 R14 2.53308 0.00001 0.00000 -0.00140 -0.00140 2.53169 R15 2.53632 0.00000 0.00000 -0.00142 -0.00142 2.53490 R16 2.04106 0.00000 0.00000 -0.00014 -0.00014 2.04093 R17 2.04053 0.00000 0.00000 -0.00056 -0.00056 2.03997 R18 2.04292 -0.00001 0.00000 0.00106 0.00106 2.04398 R19 2.04179 0.00000 0.00000 0.00027 0.00027 2.04206 A1 2.09646 0.00013 0.00000 -0.00746 -0.00890 2.08756 A2 2.11062 0.00000 0.00000 -0.00881 -0.00816 2.10246 A3 2.06973 -0.00007 0.00000 0.01471 0.01539 2.08512 A4 2.11137 0.00023 0.00000 -0.00772 -0.00931 2.10206 A5 2.11056 -0.00037 0.00000 -0.02185 -0.02541 2.08516 A6 2.02982 0.00020 0.00000 0.00075 -0.00101 2.02882 A7 2.11608 0.00031 0.00000 -0.00501 -0.00520 2.11089 A8 1.66819 0.00178 0.00000 0.01250 0.01287 1.68106 A9 2.09860 -0.00102 0.00000 -0.01783 -0.01966 2.07894 A10 1.65768 -0.00247 0.00000 0.01578 0.01557 1.67325 A11 2.04019 0.00048 0.00000 0.00626 0.00573 2.04593 A12 1.60707 0.00153 0.00000 0.03758 0.03790 1.64497 A13 2.06626 0.00068 0.00000 -0.01032 -0.01167 2.05459 A14 2.08693 -0.00016 0.00000 0.01727 0.01788 2.10481 A15 2.11854 -0.00042 0.00000 -0.00852 -0.00784 2.11070 A16 2.10533 0.00702 0.00000 -0.00265 -0.00265 2.10267 A17 2.32322 -0.00005 0.00000 -0.04291 -0.04291 2.28031 A18 2.01672 0.00045 0.00000 -0.00871 -0.01011 2.00661 A19 2.10446 -0.00020 0.00000 0.00255 0.00325 2.10771 A20 2.16184 -0.00025 0.00000 0.00624 0.00693 2.16877 A21 2.01930 0.00021 0.00000 -0.00905 -0.01063 2.00867 A22 2.11412 -0.00012 0.00000 0.00592 0.00671 2.12083 A23 2.14958 -0.00010 0.00000 0.00322 0.00400 2.15357 A24 2.15249 0.00000 0.00000 -0.00079 -0.00079 2.15170 A25 2.15855 0.00000 0.00000 0.00030 0.00030 2.15885 A26 1.97211 0.00000 0.00000 0.00048 0.00048 1.97260 A27 2.15576 0.00000 0.00000 -0.00213 -0.00213 2.15363 A28 2.15433 0.00000 0.00000 0.00166 0.00166 2.15599 A29 1.97310 0.00000 0.00000 0.00047 0.00047 1.97357 D1 -3.02293 -0.00024 0.00000 -0.00928 -0.00897 -3.03190 D2 0.39523 -0.00051 0.00000 0.11481 0.11423 0.50947 D3 -0.00418 0.00030 0.00000 -0.02312 -0.02279 -0.02697 D4 -2.86920 0.00002 0.00000 0.10097 0.10041 -2.76879 D5 0.02657 0.00036 0.00000 0.00106 0.00083 0.02741 D6 3.00843 0.00100 0.00000 -0.01062 -0.01092 2.99751 D7 -2.99503 -0.00017 0.00000 0.01617 0.01614 -2.97889 D8 -0.01317 0.00048 0.00000 0.00450 0.00439 -0.00879 D9 -0.35848 0.00057 0.00000 -0.13244 -0.13194 -0.49042 D10 2.76309 0.00012 0.00000 -0.12748 -0.12709 2.63600 D11 3.04734 0.00030 0.00000 -0.01281 -0.01271 3.03462 D12 -0.11427 -0.00016 0.00000 -0.00785 -0.00786 -0.12213 D13 2.93472 0.00089 0.00000 -0.01947 -0.01965 2.91507 D14 -0.04411 0.00021 0.00000 -0.01003 -0.01031 -0.05443 D15 1.20197 0.00263 0.00000 -0.04508 -0.04515 1.15682 D16 -1.77686 0.00195 0.00000 -0.03564 -0.03581 -1.81267 D17 -0.46812 -0.00006 0.00000 -0.09363 -0.09338 -0.56151 D18 2.83623 -0.00074 0.00000 -0.08419 -0.08405 2.75218 D19 -1.09792 0.00010 0.00000 -0.02745 -0.02711 -1.12503 D20 3.05396 -0.00009 0.00000 -0.02709 -0.02693 3.02703 D21 1.00796 -0.00055 0.00000 -0.03913 -0.03963 0.96833 D22 0.47580 0.00008 0.00000 0.06829 0.06788 0.54368 D23 -2.64717 0.00056 0.00000 0.06353 0.06330 -2.58388 D24 -2.91601 -0.00084 0.00000 -0.00419 -0.00455 -2.92056 D25 0.24420 -0.00036 0.00000 -0.00895 -0.00914 0.23506 D26 -1.22919 -0.00278 0.00000 0.03352 0.03359 -1.19560 D27 1.93102 -0.00231 0.00000 0.02875 0.02900 1.96002 D28 -1.89570 0.00000 0.00000 0.06157 0.06157 -1.83413 D29 -0.06423 -0.00050 0.00000 0.04123 0.04134 -0.02289 D30 3.09783 -0.00003 0.00000 0.03613 0.03635 3.13419 D31 3.05806 -0.00099 0.00000 0.04611 0.04606 3.10412 D32 -0.06306 -0.00052 0.00000 0.04101 0.04107 -0.02199 D33 3.11486 -0.00025 0.00000 0.00515 0.00507 3.11992 D34 -0.02715 -0.00025 0.00000 0.00433 0.00425 -0.02290 D35 -0.00651 0.00026 0.00000 0.00014 0.00023 -0.00628 D36 3.13467 0.00026 0.00000 -0.00067 -0.00059 3.13408 D37 0.02204 0.00024 0.00000 -0.00258 -0.00253 0.01951 D38 -3.12843 0.00024 0.00000 -0.00369 -0.00364 -3.13207 D39 -3.14110 -0.00025 0.00000 0.00262 0.00257 -3.13853 D40 -0.00839 -0.00025 0.00000 0.00151 0.00146 -0.00693 Item Value Threshold Converged? Maximum Force 0.013048 0.000450 NO RMS Force 0.001737 0.000300 NO Maximum Displacement 0.164321 0.001800 NO RMS Displacement 0.050894 0.001200 NO Predicted change in Energy= 1.210874D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.518678 1.529035 -0.014230 2 6 0 1.380462 0.153734 -0.136056 3 6 0 2.569618 1.556918 -2.170710 4 6 0 2.142623 2.259377 -1.043675 5 1 0 1.038317 2.062438 0.806884 6 1 0 2.141697 3.343417 -1.029889 7 1 0 2.864475 2.082232 -3.081351 8 1 0 0.811055 -0.411579 0.601781 9 8 0 0.849033 1.070809 -2.776740 10 8 0 -0.334825 -1.197586 -2.147809 11 16 0 -0.002248 0.178222 -1.971254 12 6 0 3.033271 0.150462 -2.015186 13 6 0 2.373583 -0.610608 -0.921368 14 6 0 2.656256 -1.890959 -0.638211 15 1 0 2.174019 -2.442954 0.154993 16 1 0 3.380034 -2.478867 -1.182128 17 6 0 3.988332 -0.348223 -2.811423 18 1 0 4.370439 -1.356274 -2.723406 19 1 0 4.455248 0.213731 -3.607610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387588 0.000000 3 C 2.399095 2.742779 0.000000 4 C 1.408000 2.416277 1.394985 0.000000 5 H 1.090639 2.156236 3.386222 2.163988 0.000000 6 H 2.170644 3.398896 2.162445 1.084127 2.496415 7 H 3.394765 3.820492 1.091862 2.169003 4.295768 8 H 2.155501 1.090049 3.828085 3.408021 2.492885 9 O 2.879211 2.845463 1.887852 2.467708 3.723106 10 O 3.927098 2.969078 4.002950 4.394025 4.609066 11 S 2.822738 2.297920 2.924906 3.129230 3.514413 12 C 2.863263 2.502582 1.489053 2.486887 3.949629 13 C 2.476254 1.478926 2.509473 2.881860 3.451806 14 C 3.657840 2.461824 3.774111 4.201608 4.509476 15 H 4.029244 2.730793 4.643745 4.852804 4.691838 16 H 4.570767 3.467440 4.233394 4.899114 5.482998 17 C 4.177030 3.769686 2.460249 3.651185 5.254143 18 H 4.878236 4.232548 3.469166 4.567011 5.937473 19 H 4.823469 4.637844 2.724781 4.013312 5.880553 6 7 8 9 10 6 H 0.000000 7 H 2.514258 0.000000 8 H 4.304991 4.899091 0.000000 9 O 3.144394 2.275471 3.689624 0.000000 10 O 5.291844 4.675920 3.080762 2.634899 0.000000 11 S 3.937147 3.616029 2.762216 1.473160 1.426404 12 C 3.458420 2.212901 3.478886 2.489557 3.630274 13 C 3.962304 3.486816 2.191139 2.931522 3.030540 14 C 5.274170 4.668890 2.670377 4.075712 3.421435 15 H 5.906528 5.606064 2.486720 4.764156 3.626036 16 H 5.954464 4.967542 3.749089 4.642085 4.046529 17 C 4.495790 2.691287 4.663589 3.445294 4.455500 18 H 5.470135 3.770858 4.961707 4.277134 4.742995 19 H 4.668201 2.509742 5.602690 3.798646 5.202656 11 12 13 14 15 11 S 0.000000 12 C 3.035963 0.000000 13 C 2.714605 1.486894 0.000000 14 C 3.623003 2.491104 1.341410 0.000000 15 H 4.015922 3.489097 2.134449 1.080011 0.000000 16 H 4.372947 2.779857 2.138068 1.079507 1.801015 17 C 4.111904 1.339710 2.499714 2.979481 4.059465 18 H 4.694763 2.135380 2.791200 2.751791 3.780254 19 H 4.748493 2.135846 3.496965 4.059978 5.139958 16 17 18 19 16 H 0.000000 17 C 2.750322 0.000000 18 H 2.148641 1.081628 0.000000 19 H 3.780097 1.080610 1.803863 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.229000 -1.272173 1.585650 2 6 0 0.293578 0.106067 1.438399 3 6 0 -0.892550 -1.388465 -0.531957 4 6 0 -0.392346 -2.049814 0.589825 5 1 0 0.763471 -1.767171 2.397322 6 1 0 -0.336403 -3.132081 0.619856 7 1 0 -1.191661 -1.942993 -1.423694 8 1 0 0.858790 0.711305 2.147222 9 8 0 0.779595 -0.827560 -1.205232 10 8 0 1.868687 1.507164 -0.652387 11 16 0 1.612010 0.119662 -0.443618 12 6 0 -1.420778 -0.004418 -0.381406 13 6 0 -0.763094 0.806767 0.677029 14 6 0 -1.099955 2.076031 0.950663 15 1 0 -0.619183 2.664559 1.718072 16 1 0 -1.870627 2.617991 0.423710 17 6 0 -2.426469 0.432704 -1.151038 18 1 0 -2.855571 1.421823 -1.064821 19 1 0 -2.891550 -0.165057 -1.921816 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3023270 1.1089746 0.9389622 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.0436483967 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\yts15\Desktop\Transition States\TS comp EX3extension-20171120T181434Z-001\TS comp EX3extension\ytsTSoptts EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999527 0.008741 -0.014674 -0.025566 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) = 0.942957107281E-02 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001157109 0.005536115 -0.000923679 2 6 -0.002752379 -0.003822549 -0.001671294 3 6 -0.001553293 -0.002487408 -0.003561595 4 6 -0.002505581 0.000771257 0.004061464 5 1 0.000376328 -0.000009112 0.000174605 6 1 0.000297030 0.000063116 0.000208255 7 1 0.000075285 0.000103247 -0.000129826 8 1 0.000333219 -0.000216316 0.000897050 9 8 0.004703250 0.003280081 -0.001790084 10 8 -0.000196665 -0.001054765 -0.000172633 11 16 -0.001759456 -0.001222417 0.002971840 12 6 0.000586561 -0.000288429 -0.000145214 13 6 0.001401593 -0.000872031 0.000116835 14 6 0.000052850 0.000253640 -0.000072628 15 1 0.000004484 0.000005431 0.000015236 16 1 -0.000060608 -0.000030712 -0.000067126 17 6 -0.000130801 0.000004989 0.000107639 18 1 -0.000031174 -0.000019391 -0.000020323 19 1 0.000002249 0.000005255 0.000001479 ------------------------------------------------------------------- Cartesian Forces: Max 0.005536115 RMS 0.001663667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004580293 RMS 0.000917098 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05505 0.00238 0.00904 0.01064 0.01294 Eigenvalues --- 0.01697 0.01828 0.01934 0.01974 0.02067 Eigenvalues --- 0.02399 0.02866 0.03535 0.04340 0.04434 Eigenvalues --- 0.04676 0.06398 0.07507 0.07835 0.08538 Eigenvalues --- 0.08595 0.10162 0.10446 0.10684 0.10805 Eigenvalues --- 0.10920 0.13700 0.14353 0.14867 0.15614 Eigenvalues --- 0.17823 0.18504 0.25968 0.26116 0.26837 Eigenvalues --- 0.26856 0.26979 0.27600 0.27937 0.28010 Eigenvalues --- 0.28124 0.36856 0.37458 0.39085 0.45586 Eigenvalues --- 0.50193 0.57231 0.59054 0.69167 0.75569 Eigenvalues --- 0.77010 Eigenvectors required to have negative eigenvalues: R8 D9 D2 R11 D4 1 -0.75003 -0.21676 0.20579 0.18767 0.18343 D17 D10 D18 D22 R2 1 -0.17672 -0.17541 -0.15085 0.15000 -0.14664 RFO step: Lambda0=4.850544663D-04 Lambda=-2.22473470D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01491187 RMS(Int)= 0.00013444 Iteration 2 RMS(Cart)= 0.00017635 RMS(Int)= 0.00004985 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62216 0.00458 0.00000 -0.00188 -0.00187 2.62029 R2 2.66073 -0.00197 0.00000 0.00487 0.00487 2.66560 R3 2.06101 -0.00004 0.00000 -0.00045 -0.00045 2.06056 R4 2.05989 0.00055 0.00000 0.00077 0.00077 2.06066 R5 2.79476 0.00127 0.00000 0.00066 0.00067 2.79543 R6 2.63614 0.00364 0.00000 -0.00486 -0.00487 2.63127 R7 2.06332 0.00018 0.00000 -0.00021 -0.00021 2.06311 R8 3.56752 -0.00309 0.00000 0.06466 0.06466 3.63219 R9 2.81390 0.00056 0.00000 -0.00260 -0.00261 2.81129 R10 2.04870 0.00007 0.00000 0.00063 0.00063 2.04934 R11 2.78387 0.00404 0.00000 -0.00423 -0.00423 2.77964 R12 2.69551 0.00108 0.00000 -0.00058 -0.00058 2.69493 R13 2.80982 0.00018 0.00000 0.00015 0.00015 2.80997 R14 2.53169 -0.00016 0.00000 0.00055 0.00055 2.53224 R15 2.53490 -0.00024 0.00000 0.00004 0.00004 2.53494 R16 2.04093 0.00001 0.00000 0.00006 0.00006 2.04098 R17 2.03997 0.00001 0.00000 0.00022 0.00022 2.04020 R18 2.04398 0.00001 0.00000 -0.00019 -0.00019 2.04379 R19 2.04206 0.00000 0.00000 0.00001 0.00001 2.04206 A1 2.08756 -0.00010 0.00000 0.00266 0.00254 2.09009 A2 2.10246 0.00010 0.00000 0.00071 0.00075 2.10322 A3 2.08512 0.00003 0.00000 -0.00219 -0.00215 2.08297 A4 2.10206 0.00002 0.00000 0.00032 0.00034 2.10240 A5 2.08516 -0.00038 0.00000 0.00430 0.00417 2.08933 A6 2.02882 0.00010 0.00000 0.00013 0.00015 2.02897 A7 2.11089 0.00002 0.00000 0.00066 0.00058 2.11146 A8 1.68106 -0.00047 0.00000 -0.00803 -0.00796 1.67310 A9 2.07894 0.00012 0.00000 0.00845 0.00821 2.08715 A10 1.67325 0.00033 0.00000 -0.00549 -0.00551 1.66774 A11 2.04593 -0.00015 0.00000 -0.00033 -0.00043 2.04550 A12 1.64497 0.00018 0.00000 -0.01339 -0.01334 1.63163 A13 2.05459 -0.00008 0.00000 0.00518 0.00502 2.05961 A14 2.10481 -0.00005 0.00000 -0.00382 -0.00378 2.10102 A15 2.11070 0.00015 0.00000 0.00064 0.00068 2.11138 A16 2.10267 -0.00187 0.00000 -0.00837 -0.00837 2.09430 A17 2.28031 -0.00017 0.00000 0.00161 0.00161 2.28192 A18 2.00661 0.00021 0.00000 0.00420 0.00406 2.01067 A19 2.10771 -0.00003 0.00000 -0.00130 -0.00123 2.10648 A20 2.16877 -0.00018 0.00000 -0.00289 -0.00281 2.16596 A21 2.00867 0.00004 0.00000 0.00386 0.00374 2.01241 A22 2.12083 0.00009 0.00000 -0.00265 -0.00259 2.11824 A23 2.15357 -0.00013 0.00000 -0.00122 -0.00116 2.15242 A24 2.15170 -0.00001 0.00000 0.00027 0.00027 2.15197 A25 2.15885 0.00000 0.00000 -0.00004 -0.00004 2.15882 A26 1.97260 0.00001 0.00000 -0.00024 -0.00024 1.97236 A27 2.15363 -0.00001 0.00000 0.00052 0.00052 2.15415 A28 2.15599 0.00000 0.00000 -0.00048 -0.00048 2.15551 A29 1.97357 0.00001 0.00000 -0.00004 -0.00005 1.97353 D1 -3.03190 -0.00047 0.00000 -0.01094 -0.01095 -3.04285 D2 0.50947 0.00024 0.00000 -0.02451 -0.02452 0.48494 D3 -0.02697 -0.00025 0.00000 -0.00116 -0.00115 -0.02812 D4 -2.76879 0.00046 0.00000 -0.01472 -0.01472 -2.78351 D5 0.02741 -0.00014 0.00000 -0.00549 -0.00547 0.02193 D6 2.99751 0.00005 0.00000 0.00759 0.00759 3.00510 D7 -2.97889 -0.00036 0.00000 -0.01540 -0.01539 -2.99428 D8 -0.00879 -0.00017 0.00000 -0.00232 -0.00232 -0.01111 D9 -0.49042 -0.00038 0.00000 0.02266 0.02268 -0.46774 D10 2.63600 -0.00022 0.00000 0.02226 0.02227 2.65828 D11 3.03462 0.00032 0.00000 0.00966 0.00967 3.04430 D12 -0.12213 0.00048 0.00000 0.00926 0.00926 -0.11287 D13 2.91507 -0.00002 0.00000 0.00498 0.00498 2.92005 D14 -0.05443 -0.00020 0.00000 -0.00769 -0.00770 -0.06213 D15 1.15682 -0.00012 0.00000 0.01642 0.01641 1.17324 D16 -1.81267 -0.00029 0.00000 0.00375 0.00373 -1.80895 D17 -0.56151 -0.00008 0.00000 0.03497 0.03503 -0.52648 D18 2.75218 -0.00025 0.00000 0.02230 0.02234 2.77452 D19 -1.12503 0.00014 0.00000 0.00772 0.00774 -1.11729 D20 3.02703 0.00015 0.00000 0.00965 0.00966 3.03669 D21 0.96833 0.00022 0.00000 0.01283 0.01279 0.98112 D22 0.54368 0.00005 0.00000 -0.03473 -0.03478 0.50890 D23 -2.58388 0.00001 0.00000 -0.03586 -0.03591 -2.61979 D24 -2.92056 0.00003 0.00000 -0.00574 -0.00574 -2.92631 D25 0.23506 -0.00001 0.00000 -0.00687 -0.00688 0.22819 D26 -1.19560 0.00047 0.00000 -0.01915 -0.01912 -1.21472 D27 1.96002 0.00043 0.00000 -0.02028 -0.02025 1.93977 D28 -1.83413 0.00005 0.00000 -0.01358 -0.01358 -1.84770 D29 -0.02289 0.00030 0.00000 0.00627 0.00626 -0.01663 D30 3.13419 0.00014 0.00000 0.00669 0.00670 3.14088 D31 3.10412 0.00034 0.00000 0.00747 0.00746 3.11157 D32 -0.02199 0.00018 0.00000 0.00789 0.00789 -0.01410 D33 3.11992 0.00006 0.00000 0.00173 0.00172 3.12164 D34 -0.02290 0.00003 0.00000 0.00076 0.00076 -0.02214 D35 -0.00628 0.00001 0.00000 0.00042 0.00043 -0.00586 D36 3.13408 -0.00002 0.00000 -0.00054 -0.00054 3.13355 D37 0.01951 -0.00010 0.00000 0.00019 0.00019 0.01971 D38 -3.13207 -0.00017 0.00000 -0.00023 -0.00023 -3.13230 D39 -3.13853 0.00007 0.00000 -0.00021 -0.00021 -3.13874 D40 -0.00693 0.00000 0.00000 -0.00063 -0.00063 -0.00756 Item Value Threshold Converged? Maximum Force 0.004580 0.000450 NO RMS Force 0.000917 0.000300 NO Maximum Displacement 0.044146 0.001800 NO RMS Displacement 0.014927 0.001200 NO Predicted change in Energy= 1.328812D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511907 1.530454 -0.011451 2 6 0 1.391663 0.153360 -0.120140 3 6 0 2.588322 1.563187 -2.159335 4 6 0 2.135383 2.262336 -1.043610 5 1 0 1.026580 2.065706 0.805215 6 1 0 2.123676 3.346665 -1.031327 7 1 0 2.887836 2.088594 -3.068264 8 1 0 0.831966 -0.413146 0.624779 9 8 0 0.845872 1.063796 -2.798734 10 8 0 -0.346983 -1.195949 -2.161360 11 16 0 -0.007825 0.178780 -1.991541 12 6 0 3.037448 0.152832 -2.009850 13 6 0 2.379846 -0.608410 -0.914791 14 6 0 2.660638 -1.890279 -0.636571 15 1 0 2.180895 -2.443563 0.157289 16 1 0 3.380190 -2.478593 -1.185864 17 6 0 3.981428 -0.353366 -2.815002 18 1 0 4.353291 -1.365721 -2.734028 19 1 0 4.447934 0.206645 -3.612803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386600 0.000000 3 C 2.402737 2.752803 0.000000 4 C 1.410577 2.419442 1.392409 0.000000 5 H 1.090404 2.155605 3.388232 2.164778 0.000000 6 H 2.170951 3.400486 2.160808 1.084461 2.493464 7 H 3.398354 3.830810 1.091748 2.166932 4.297516 8 H 2.155154 1.090456 3.839528 3.411836 2.493018 9 O 2.903501 2.881258 1.922070 2.485920 3.744987 10 O 3.938382 3.001683 4.028505 4.401278 4.617969 11 S 2.838550 2.336954 2.946985 3.135781 3.528786 12 C 2.866830 2.505916 1.487670 2.489447 3.953134 13 C 2.478725 1.479280 2.511610 2.884014 3.455524 14 C 3.662209 2.460378 3.774980 4.205447 4.516493 15 H 4.033463 2.728344 4.646159 4.856924 4.699549 16 H 4.576263 3.466581 4.232102 4.903691 5.491314 17 C 4.184162 3.771729 2.458418 3.658908 5.262035 18 H 4.886074 4.232170 3.467548 4.575961 5.947095 19 H 4.831403 4.641372 2.722303 4.021754 5.889028 6 7 8 9 10 6 H 0.000000 7 H 2.513125 0.000000 8 H 4.306667 4.911607 0.000000 9 O 3.157214 2.300538 3.728538 0.000000 10 O 5.293059 4.698378 3.124944 2.633552 0.000000 11 S 3.937105 3.632021 2.810829 1.470922 1.426095 12 C 3.463099 2.211289 3.482206 2.501040 3.646442 13 C 3.965075 3.488457 2.191880 2.949338 3.055280 14 C 5.279180 4.668639 2.667765 4.085938 3.442798 15 H 5.911245 5.607531 2.482086 4.777230 3.650046 16 H 5.961236 4.964378 3.746725 4.644636 4.060614 17 C 4.508100 2.687612 4.664202 3.440978 4.457840 18 H 5.484246 3.767169 4.958701 4.267169 4.738074 19 H 4.682512 2.504429 5.605040 3.791078 5.202421 11 12 13 14 15 11 S 0.000000 12 C 3.045439 0.000000 13 C 2.734965 1.486972 0.000000 14 C 3.638358 2.490419 1.341432 0.000000 15 H 4.035424 3.488760 2.134648 1.080041 0.000000 16 H 4.380571 2.778638 2.138166 1.079626 1.800998 17 C 4.107969 1.340002 2.498182 2.975257 4.055287 18 H 4.685734 2.135856 2.788840 2.745827 3.773694 19 H 4.741630 2.135843 3.495793 4.055795 5.135821 16 17 18 19 16 H 0.000000 17 C 2.744480 0.000000 18 H 2.140613 1.081527 0.000000 19 H 3.773673 1.080614 1.803755 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212869 -1.281921 1.588162 2 6 0 0.261703 0.098166 1.463121 3 6 0 -0.903825 -1.392197 -0.536451 4 6 0 -0.393907 -2.055430 0.576612 5 1 0 0.740856 -1.783177 2.399921 6 1 0 -0.327610 -3.137619 0.599579 7 1 0 -1.194967 -1.941962 -1.433618 8 1 0 0.807266 0.700142 2.190500 9 8 0 0.798095 -0.813591 -1.216922 10 8 0 1.888830 1.509817 -0.627286 11 16 0 1.622522 0.121844 -0.436606 12 6 0 -1.419969 -0.004444 -0.391891 13 6 0 -0.779315 0.800789 0.681537 14 6 0 -1.118323 2.070057 0.952596 15 1 0 -0.650942 2.655381 1.730697 16 1 0 -1.877438 2.615585 0.412470 17 6 0 -2.404248 0.445033 -1.182315 18 1 0 -2.824677 1.438401 -1.103841 19 1 0 -2.858154 -0.146392 -1.964563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2944484 1.0994401 0.9354899 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 349.4344819065 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\yts15\Desktop\Transition States\TS comp EX3extension-20171120T181434Z-001\TS comp EX3extension\ytsTSoptts EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.002773 0.005577 0.000102 Ang= -0.71 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) = 0.953189568105E-02 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207151 -0.000881911 0.000282004 2 6 0.000497136 0.000626391 0.000217278 3 6 0.000651655 0.000529081 0.000840304 4 6 0.000523196 -0.000110421 -0.000869143 5 1 -0.000091076 0.000022046 -0.000040126 6 1 -0.000074290 -0.000009077 -0.000054465 7 1 -0.000083517 -0.000041150 0.000020780 8 1 -0.000128235 0.000032105 -0.000216602 9 8 -0.001021168 -0.000643723 0.000331780 10 8 -0.000003978 0.000178632 0.000013662 11 16 0.000377306 0.000120471 -0.000461747 12 6 -0.000207284 0.000131012 0.000018991 13 6 -0.000268631 0.000085090 -0.000060928 14 6 0.000008114 -0.000040527 0.000002600 15 1 0.000000254 -0.000001232 -0.000005458 16 1 0.000006453 0.000007152 0.000015081 17 6 0.000013179 -0.000003932 -0.000037277 18 1 0.000007498 -0.000000046 0.000009626 19 1 0.000000539 0.000000040 -0.000006359 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021168 RMS 0.000331088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000756936 RMS 0.000173064 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06700 0.00231 0.00916 0.01065 0.01350 Eigenvalues --- 0.01686 0.01837 0.01936 0.01971 0.02091 Eigenvalues --- 0.02427 0.02891 0.03546 0.04383 0.04433 Eigenvalues --- 0.04758 0.06431 0.07518 0.07846 0.08538 Eigenvalues --- 0.08595 0.10170 0.10455 0.10685 0.10807 Eigenvalues --- 0.10926 0.13718 0.14361 0.14868 0.15635 Eigenvalues --- 0.17825 0.18541 0.25984 0.26139 0.26846 Eigenvalues --- 0.26863 0.26998 0.27658 0.27937 0.28012 Eigenvalues --- 0.28128 0.36866 0.37471 0.39085 0.45587 Eigenvalues --- 0.50195 0.57254 0.59059 0.69197 0.75569 Eigenvalues --- 0.77011 Eigenvectors required to have negative eigenvalues: R8 D9 D2 R11 D17 1 0.75910 0.20199 -0.19478 -0.19378 0.17860 D4 D10 D22 D18 R2 1 -0.17544 0.16466 -0.15595 0.15203 0.15104 RFO step: Lambda0=1.626115877D-05 Lambda=-9.80486339D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00407979 RMS(Int)= 0.00000763 Iteration 2 RMS(Cart)= 0.00001242 RMS(Int)= 0.00000220 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62029 -0.00069 0.00000 0.00117 0.00117 2.62147 R2 2.66560 0.00037 0.00000 -0.00110 -0.00110 2.66451 R3 2.06056 0.00002 0.00000 0.00004 0.00004 2.06061 R4 2.06066 -0.00010 0.00000 -0.00005 -0.00005 2.06062 R5 2.79543 -0.00020 0.00000 0.00020 0.00020 2.79563 R6 2.63127 -0.00076 0.00000 0.00094 0.00094 2.63221 R7 2.06311 -0.00006 0.00000 -0.00004 -0.00004 2.06307 R8 3.63219 0.00072 0.00000 -0.00776 -0.00776 3.62442 R9 2.81129 -0.00021 0.00000 0.00006 0.00006 2.81135 R10 2.04934 -0.00001 0.00000 -0.00005 -0.00005 2.04929 R11 2.77964 -0.00064 0.00000 0.00124 0.00124 2.78088 R12 2.69493 -0.00017 0.00000 0.00040 0.00040 2.69532 R13 2.80997 -0.00007 0.00000 -0.00001 -0.00001 2.80996 R14 2.53224 0.00004 0.00000 -0.00004 -0.00004 2.53220 R15 2.53494 0.00004 0.00000 -0.00009 -0.00009 2.53485 R16 2.04098 0.00000 0.00000 -0.00001 -0.00001 2.04097 R17 2.04020 -0.00001 0.00000 -0.00004 -0.00004 2.04015 R18 2.04379 0.00000 0.00000 0.00006 0.00006 2.04385 R19 2.04206 0.00000 0.00000 0.00002 0.00002 2.04208 A1 2.09009 -0.00006 0.00000 -0.00087 -0.00088 2.08922 A2 2.10322 0.00003 0.00000 -0.00006 -0.00005 2.10316 A3 2.08297 0.00002 0.00000 0.00062 0.00062 2.08359 A4 2.10240 -0.00002 0.00000 -0.00026 -0.00026 2.10214 A5 2.08933 0.00012 0.00000 -0.00126 -0.00127 2.08806 A6 2.02897 -0.00004 0.00000 0.00002 0.00002 2.02899 A7 2.11146 -0.00009 0.00000 -0.00023 -0.00023 2.11124 A8 1.67310 0.00005 0.00000 0.00008 0.00008 1.67318 A9 2.08715 0.00012 0.00000 -0.00051 -0.00051 2.08663 A10 1.66774 0.00007 0.00000 0.00111 0.00111 1.66885 A11 2.04550 0.00000 0.00000 0.00027 0.00027 2.04577 A12 1.63163 -0.00023 0.00000 0.00040 0.00041 1.63204 A13 2.05961 -0.00002 0.00000 -0.00092 -0.00093 2.05868 A14 2.10102 0.00002 0.00000 0.00076 0.00076 2.10178 A15 2.11138 -0.00001 0.00000 -0.00021 -0.00021 2.11118 A16 2.09430 0.00023 0.00000 0.00147 0.00147 2.09577 A17 2.28192 0.00005 0.00000 -0.00077 -0.00077 2.28114 A18 2.01067 -0.00005 0.00000 -0.00068 -0.00068 2.00998 A19 2.10648 0.00001 0.00000 0.00029 0.00030 2.10678 A20 2.16596 0.00004 0.00000 0.00040 0.00040 2.16636 A21 2.01241 -0.00006 0.00000 -0.00098 -0.00099 2.01142 A22 2.11824 0.00003 0.00000 0.00060 0.00060 2.11884 A23 2.15242 0.00003 0.00000 0.00038 0.00039 2.15281 A24 2.15197 0.00000 0.00000 -0.00003 -0.00003 2.15194 A25 2.15882 0.00000 0.00000 0.00001 0.00001 2.15883 A26 1.97236 0.00000 0.00000 0.00002 0.00002 1.97238 A27 2.15415 0.00000 0.00000 -0.00014 -0.00014 2.15401 A28 2.15551 0.00000 0.00000 0.00010 0.00010 2.15561 A29 1.97353 0.00000 0.00000 0.00004 0.00004 1.97356 D1 -3.04285 0.00016 0.00000 0.00238 0.00238 -3.04047 D2 0.48494 -0.00002 0.00000 0.00681 0.00681 0.49175 D3 -0.02812 0.00004 0.00000 -0.00036 -0.00036 -0.02848 D4 -2.78351 -0.00014 0.00000 0.00407 0.00407 -2.77945 D5 0.02193 -0.00002 0.00000 0.00029 0.00029 0.02223 D6 3.00510 -0.00011 0.00000 -0.00237 -0.00237 3.00273 D7 -2.99428 0.00009 0.00000 0.00305 0.00305 -2.99123 D8 -0.01111 0.00000 0.00000 0.00039 0.00039 -0.01072 D9 -0.46774 0.00005 0.00000 -0.00890 -0.00890 -0.47664 D10 2.65828 0.00006 0.00000 -0.00892 -0.00892 2.64936 D11 3.04430 -0.00012 0.00000 -0.00460 -0.00460 3.03969 D12 -0.11287 -0.00012 0.00000 -0.00462 -0.00462 -0.11749 D13 2.92005 -0.00008 0.00000 -0.00339 -0.00339 2.91666 D14 -0.06213 0.00001 0.00000 -0.00080 -0.00081 -0.06293 D15 1.17324 -0.00017 0.00000 -0.00471 -0.00471 1.16852 D16 -1.80895 -0.00009 0.00000 -0.00213 -0.00213 -1.81107 D17 -0.52648 0.00004 0.00000 -0.00514 -0.00514 -0.53162 D18 2.77452 0.00013 0.00000 -0.00256 -0.00256 2.77197 D19 -1.11729 -0.00014 0.00000 -0.00328 -0.00328 -1.12057 D20 3.03669 -0.00007 0.00000 -0.00326 -0.00326 3.03343 D21 0.98112 -0.00004 0.00000 -0.00372 -0.00372 0.97740 D22 0.50890 -0.00001 0.00000 0.00266 0.00266 0.51157 D23 -2.61979 -0.00004 0.00000 0.00174 0.00173 -2.61806 D24 -2.92631 0.00009 0.00000 0.00090 0.00090 -2.92541 D25 0.22819 0.00006 0.00000 -0.00003 -0.00003 0.22816 D26 -1.21472 0.00004 0.00000 0.00241 0.00241 -1.21231 D27 1.93977 0.00002 0.00000 0.00148 0.00148 1.94125 D28 -1.84770 -0.00009 0.00000 0.00173 0.00173 -1.84597 D29 -0.01663 -0.00003 0.00000 0.00413 0.00413 -0.01249 D30 3.14088 -0.00003 0.00000 0.00415 0.00415 -3.13816 D31 3.11157 0.00000 0.00000 0.00510 0.00509 3.11667 D32 -0.01410 0.00000 0.00000 0.00511 0.00511 -0.00899 D33 3.12164 0.00001 0.00000 0.00070 0.00069 3.12234 D34 -0.02214 0.00001 0.00000 0.00078 0.00078 -0.02136 D35 -0.00586 -0.00003 0.00000 -0.00031 -0.00031 -0.00617 D36 3.13355 -0.00002 0.00000 -0.00023 -0.00023 3.13332 D37 0.01971 0.00000 0.00000 0.00009 0.00009 0.01980 D38 -3.13230 0.00001 0.00000 0.00023 0.00024 -3.13207 D39 -3.13874 0.00000 0.00000 0.00006 0.00006 -3.13868 D40 -0.00756 0.00001 0.00000 0.00020 0.00020 -0.00736 Item Value Threshold Converged? Maximum Force 0.000757 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.015640 0.001800 NO RMS Displacement 0.004081 0.001200 NO Predicted change in Energy= 3.230122D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512087 1.530278 -0.012023 2 6 0 1.387284 0.153342 -0.125402 3 6 0 2.587654 1.563020 -2.159498 4 6 0 2.137933 2.262238 -1.041897 5 1 0 1.026339 2.064635 0.805008 6 1 0 2.128743 3.346556 -1.028658 7 1 0 2.886088 2.088890 -3.068492 8 1 0 0.823793 -0.413311 0.616503 9 8 0 0.847021 1.065760 -2.793143 10 8 0 -0.342822 -1.197537 -2.161442 11 16 0 -0.005243 0.177232 -1.987099 12 6 0 3.036825 0.152551 -2.010901 13 6 0 2.378925 -0.608478 -0.915882 14 6 0 2.662129 -1.889063 -0.634430 15 1 0 2.181891 -2.441853 0.159466 16 1 0 3.384402 -2.476727 -1.180795 17 6 0 3.979824 -0.353853 -2.817041 18 1 0 4.350956 -1.366570 -2.736796 19 1 0 4.446236 0.206217 -3.614868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387222 0.000000 3 C 2.401992 2.750568 0.000000 4 C 1.409996 2.418859 1.392906 0.000000 5 H 1.090426 2.156151 3.387864 2.164659 0.000000 6 H 2.170870 3.400330 2.161111 1.084437 2.494183 7 H 3.397341 3.828124 1.091729 2.167227 4.296889 8 H 2.155535 1.090432 3.837092 3.411131 2.493346 9 O 2.897019 2.870754 1.917962 2.482917 3.738529 10 O 3.937215 2.993927 4.025962 4.401996 4.616946 11 S 2.834422 2.324998 2.945037 3.135899 3.524530 12 C 2.866788 2.505213 1.487703 2.489529 3.953159 13 C 2.478437 1.479385 2.511087 2.883569 3.454922 14 C 3.660859 2.460845 3.774687 4.204060 4.514369 15 H 4.031857 2.729027 4.645562 4.855274 4.696856 16 H 4.574679 3.466930 4.232284 4.902119 5.488884 17 C 4.184233 3.771396 2.458638 3.658912 5.262262 18 H 4.886235 4.232359 3.467709 4.575850 5.947321 19 H 4.831445 4.640728 2.722745 4.021899 5.889373 6 7 8 9 10 6 H 0.000000 7 H 2.513209 0.000000 8 H 4.306512 4.908488 0.000000 9 O 3.155670 2.297913 3.716702 0.000000 10 O 5.295339 4.695657 3.113355 2.633872 0.000000 11 S 3.939177 3.630928 2.795493 1.471578 1.426305 12 C 3.462814 2.211477 3.481517 2.498218 3.642446 13 C 3.964544 3.488085 2.191969 2.945151 3.050626 14 C 5.277464 4.668932 2.668737 4.084806 3.440888 15 H 5.909327 5.607427 2.483605 4.775262 3.648166 16 H 5.959065 4.965539 3.747624 4.646201 4.060812 17 C 4.507532 2.688211 4.664042 3.439524 4.452738 18 H 5.483569 3.767766 4.959253 4.265790 4.731930 19 H 4.681986 2.505404 5.604499 3.790567 5.197889 11 12 13 14 15 11 S 0.000000 12 C 3.042261 0.000000 13 C 2.729305 1.486965 0.000000 14 C 3.635129 2.490634 1.341387 0.000000 15 H 4.031241 3.488888 2.134586 1.080035 0.000000 16 H 4.379876 2.779027 2.138111 1.079603 1.800986 17 C 4.105071 1.339983 2.498423 2.976068 4.056095 18 H 4.682076 2.135789 2.789146 2.746831 3.774839 19 H 4.739846 2.135891 3.496002 4.056630 5.136646 16 17 18 19 16 H 0.000000 17 C 2.745619 0.000000 18 H 2.141918 1.081561 0.000000 19 H 3.774969 1.080623 1.803814 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216973 -1.283464 1.585044 2 6 0 0.271066 0.096701 1.456193 3 6 0 -0.905348 -1.390998 -0.535898 4 6 0 -0.395818 -2.055791 0.577033 5 1 0 0.747355 -1.784921 2.395145 6 1 0 -0.332874 -3.138158 0.599929 7 1 0 -1.198562 -1.940185 -1.432721 8 1 0 0.823045 0.697913 2.179315 9 8 0 0.793437 -0.815448 -1.215200 10 8 0 1.884623 1.509879 -0.632578 11 16 0 1.619381 0.122063 -0.437750 12 6 0 -1.419933 -0.002819 -0.389534 13 6 0 -0.775053 0.800783 0.682575 14 6 0 -1.114423 2.068749 0.958993 15 1 0 -0.643680 2.652563 1.736193 16 1 0 -1.877307 2.614619 0.424601 17 6 0 -2.405254 0.448393 -1.177636 18 1 0 -2.823896 1.442447 -1.097831 19 1 0 -2.861924 -0.142053 -1.959027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955547 1.1018246 0.9365272 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 349.5625717349 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\yts15\Desktop\Transition States\TS comp EX3extension-20171120T181434Z-001\TS comp EX3extension\ytsTSoptts EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000366 -0.001297 0.000316 Ang= -0.16 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) = 0.953553911933E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023248 0.000105186 -0.000009965 2 6 -0.000067714 -0.000088402 -0.000000202 3 6 -0.000035855 -0.000008368 -0.000021212 4 6 0.000008788 -0.000022645 0.000020721 5 1 0.000006945 -0.000000995 0.000003483 6 1 0.000004433 -0.000000162 0.000000512 7 1 -0.000011853 -0.000009148 0.000001783 8 1 0.000019450 -0.000008678 0.000043127 9 8 0.000035599 0.000012487 -0.000003133 10 8 0.000017660 -0.000022906 0.000011415 11 16 -0.000058923 0.000049138 -0.000055658 12 6 0.000006618 0.000023973 0.000006960 13 6 0.000046574 -0.000041786 -0.000001211 14 6 0.000006561 0.000012078 -0.000002892 15 1 0.000000448 0.000000134 0.000000712 16 1 -0.000001587 0.000000016 -0.000001515 17 6 0.000000386 0.000000023 0.000007197 18 1 -0.000000840 -0.000000392 0.000000468 19 1 0.000000062 0.000000447 -0.000000590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105186 RMS 0.000028339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127856 RMS 0.000029935 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06727 0.00184 0.00919 0.01066 0.01332 Eigenvalues --- 0.01673 0.01834 0.01933 0.01966 0.02090 Eigenvalues --- 0.02425 0.02902 0.03614 0.04385 0.04435 Eigenvalues --- 0.04807 0.06548 0.07537 0.07856 0.08538 Eigenvalues --- 0.08596 0.10171 0.10452 0.10685 0.10808 Eigenvalues --- 0.10924 0.13757 0.14359 0.14870 0.15705 Eigenvalues --- 0.17845 0.18621 0.25986 0.26140 0.26846 Eigenvalues --- 0.26864 0.27000 0.27669 0.27937 0.28013 Eigenvalues --- 0.28130 0.36862 0.37470 0.39088 0.45600 Eigenvalues --- 0.50202 0.57255 0.59073 0.69567 0.75571 Eigenvalues --- 0.77022 Eigenvectors required to have negative eigenvalues: R8 D9 D2 R11 D17 1 -0.76406 -0.19766 0.19141 0.19001 -0.18244 D4 D10 D22 D18 R2 1 0.17151 -0.16297 0.16068 -0.15236 -0.14911 RFO step: Lambda0=5.372978451D-11 Lambda=-3.83499598D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00061208 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62147 0.00010 0.00000 0.00003 0.00003 2.62150 R2 2.66451 0.00000 0.00000 0.00007 0.00007 2.66458 R3 2.06061 0.00000 0.00000 -0.00001 -0.00001 2.06060 R4 2.06062 0.00002 0.00000 0.00002 0.00002 2.06064 R5 2.79563 0.00004 0.00000 0.00004 0.00004 2.79568 R6 2.63221 0.00001 0.00000 -0.00009 -0.00009 2.63212 R7 2.06307 -0.00001 0.00000 -0.00003 -0.00003 2.06304 R8 3.62442 0.00001 0.00000 -0.00005 -0.00005 3.62437 R9 2.81135 0.00001 0.00000 -0.00003 -0.00003 2.81132 R10 2.04929 0.00000 0.00000 0.00001 0.00001 2.04930 R11 2.78088 -0.00002 0.00000 -0.00013 -0.00013 2.78075 R12 2.69532 0.00002 0.00000 0.00001 0.00001 2.69534 R13 2.80996 0.00002 0.00000 0.00002 0.00002 2.80997 R14 2.53220 0.00000 0.00000 0.00001 0.00001 2.53221 R15 2.53485 -0.00001 0.00000 -0.00002 -0.00002 2.53483 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.04385 0.00000 0.00000 0.00000 0.00000 2.04386 R19 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 A1 2.08922 0.00001 0.00000 0.00009 0.00009 2.08931 A2 2.10316 0.00000 0.00000 -0.00002 -0.00002 2.10314 A3 2.08359 -0.00001 0.00000 -0.00005 -0.00005 2.08354 A4 2.10214 0.00002 0.00000 0.00003 0.00003 2.10216 A5 2.08806 -0.00005 0.00000 -0.00015 -0.00015 2.08791 A6 2.02899 0.00002 0.00000 0.00002 0.00002 2.02901 A7 2.11124 0.00002 0.00000 0.00012 0.00012 2.11136 A8 1.67318 0.00004 0.00000 0.00021 0.00021 1.67339 A9 2.08663 -0.00004 0.00000 -0.00013 -0.00013 2.08650 A10 1.66885 -0.00007 0.00000 -0.00056 -0.00056 1.66828 A11 2.04577 0.00001 0.00000 0.00002 0.00002 2.04579 A12 1.63204 0.00007 0.00000 0.00031 0.00031 1.63234 A13 2.05868 0.00002 0.00000 0.00007 0.00007 2.05875 A14 2.10178 -0.00001 0.00000 -0.00006 -0.00006 2.10173 A15 2.11118 -0.00002 0.00000 -0.00002 -0.00002 2.11116 A16 2.09577 0.00013 0.00000 0.00010 0.00010 2.09587 A17 2.28114 0.00000 0.00000 -0.00009 -0.00009 2.28105 A18 2.00998 0.00004 0.00000 0.00013 0.00013 2.01011 A19 2.10678 -0.00002 0.00000 -0.00004 -0.00004 2.10673 A20 2.16636 -0.00003 0.00000 -0.00009 -0.00009 2.16627 A21 2.01142 0.00000 0.00000 0.00003 0.00003 2.01145 A22 2.11884 0.00001 0.00000 0.00000 0.00000 2.11884 A23 2.15281 -0.00001 0.00000 -0.00003 -0.00003 2.15278 A24 2.15194 0.00000 0.00000 -0.00001 -0.00001 2.15193 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A27 2.15401 0.00000 0.00000 -0.00001 -0.00001 2.15400 A28 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A29 1.97356 0.00000 0.00000 0.00001 0.00001 1.97357 D1 -3.04047 -0.00003 0.00000 -0.00053 -0.00053 -3.04101 D2 0.49175 -0.00001 0.00000 -0.00021 -0.00021 0.49154 D3 -0.02848 -0.00001 0.00000 -0.00030 -0.00030 -0.02879 D4 -2.77945 0.00002 0.00000 0.00002 0.00002 -2.77943 D5 0.02223 0.00001 0.00000 0.00032 0.00032 0.02254 D6 3.00273 0.00003 0.00000 0.00029 0.00029 3.00302 D7 -2.99123 -0.00001 0.00000 0.00009 0.00009 -2.99114 D8 -0.01072 0.00001 0.00000 0.00006 0.00006 -0.01066 D9 -0.47664 0.00000 0.00000 -0.00010 -0.00010 -0.47673 D10 2.64936 -0.00001 0.00000 -0.00040 -0.00040 2.64896 D11 3.03969 0.00003 0.00000 0.00021 0.00021 3.03990 D12 -0.11749 0.00002 0.00000 -0.00009 -0.00009 -0.11759 D13 2.91666 0.00002 0.00000 -0.00017 -0.00017 2.91650 D14 -0.06293 0.00000 0.00000 -0.00013 -0.00013 -0.06307 D15 1.16852 0.00008 0.00000 0.00035 0.00035 1.16887 D16 -1.81107 0.00006 0.00000 0.00038 0.00038 -1.81070 D17 -0.53162 -0.00001 0.00000 -0.00011 -0.00011 -0.53173 D18 2.77197 -0.00003 0.00000 -0.00008 -0.00008 2.77189 D19 -1.12057 0.00003 0.00000 -0.00008 -0.00008 -1.12064 D20 3.03343 0.00001 0.00000 -0.00014 -0.00014 3.03329 D21 0.97740 0.00001 0.00000 -0.00014 -0.00014 0.97726 D22 0.51157 0.00001 0.00000 -0.00020 -0.00020 0.51137 D23 -2.61806 0.00003 0.00000 -0.00009 -0.00009 -2.61815 D24 -2.92541 -0.00002 0.00000 -0.00012 -0.00012 -2.92553 D25 0.22816 0.00000 0.00000 -0.00002 -0.00002 0.22814 D26 -1.21231 -0.00006 0.00000 -0.00059 -0.00059 -1.21291 D27 1.94125 -0.00005 0.00000 -0.00049 -0.00049 1.94076 D28 -1.84597 0.00005 0.00000 0.00211 0.00211 -1.84386 D29 -0.01249 0.00000 0.00000 0.00029 0.00029 -0.01220 D30 -3.13816 0.00001 0.00000 0.00060 0.00060 -3.13756 D31 3.11667 -0.00002 0.00000 0.00018 0.00018 3.11685 D32 -0.00899 0.00000 0.00000 0.00049 0.00049 -0.00850 D33 3.12234 -0.00001 0.00000 -0.00005 -0.00005 3.12229 D34 -0.02136 -0.00001 0.00000 -0.00007 -0.00007 -0.02143 D35 -0.00617 0.00001 0.00000 0.00006 0.00006 -0.00610 D36 3.13332 0.00001 0.00000 0.00005 0.00005 3.13337 D37 0.01980 0.00001 0.00000 0.00020 0.00020 0.01999 D38 -3.13207 0.00000 0.00000 0.00012 0.00012 -3.13195 D39 -3.13868 -0.00001 0.00000 -0.00013 -0.00013 -3.13881 D40 -0.00736 -0.00001 0.00000 -0.00021 -0.00021 -0.00756 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.002551 0.001800 NO RMS Displacement 0.000612 0.001200 YES Predicted change in Energy=-1.917232D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512007 1.530088 -0.011905 2 6 0 1.387184 0.153127 -0.125147 3 6 0 2.587538 1.562955 -2.159440 4 6 0 2.137991 2.262045 -1.041749 5 1 0 1.026345 2.064502 0.805134 6 1 0 2.128981 3.346366 -1.028353 7 1 0 2.885925 2.088786 -3.068451 8 1 0 0.824005 -0.413521 0.617019 9 8 0 0.846958 1.066495 -2.793777 10 8 0 -0.342044 -1.197184 -2.162325 11 16 0 -0.005905 0.178005 -1.988449 12 6 0 3.036537 0.152447 -2.010872 13 6 0 2.378875 -0.608591 -0.915705 14 6 0 2.662578 -1.888995 -0.633984 15 1 0 2.182612 -2.441771 0.160085 16 1 0 3.384971 -2.476539 -1.180316 17 6 0 3.979375 -0.354050 -2.817150 18 1 0 4.350437 -1.366796 -2.736929 19 1 0 4.445696 0.205956 -3.615073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387237 0.000000 3 C 2.402031 2.750785 0.000000 4 C 1.410034 2.418968 1.392858 0.000000 5 H 1.090421 2.156150 3.387856 2.164660 0.000000 6 H 2.170873 3.400415 2.161061 1.084441 2.494125 7 H 3.397391 3.828321 1.091711 2.167244 4.296893 8 H 2.155576 1.090444 3.837346 3.411263 2.493376 9 O 2.897589 2.871877 1.917936 2.483085 3.739032 10 O 3.936981 2.993937 4.025025 4.401423 4.617022 11 S 2.835298 2.326631 2.945042 3.136201 3.525410 12 C 2.866698 2.505260 1.487685 2.489375 3.953064 13 C 2.478359 1.479408 2.511181 2.883481 3.454859 14 C 3.660727 2.460855 3.774733 4.203878 4.514250 15 H 4.031744 2.729022 4.645643 4.855129 4.696759 16 H 4.574521 3.466941 4.232269 4.901871 5.488732 17 C 4.184170 3.771414 2.458598 3.658783 5.262197 18 H 4.886141 4.232309 3.467672 4.575700 5.947234 19 H 4.831426 4.640784 2.722695 4.021816 5.889345 6 7 8 9 10 6 H 0.000000 7 H 2.513259 0.000000 8 H 4.306618 4.908741 0.000000 9 O 3.155648 2.297370 3.718131 0.000000 10 O 5.294875 4.694512 3.114249 2.633761 0.000000 11 S 3.939294 3.630450 2.797698 1.471511 1.426312 12 C 3.462676 2.211462 3.481584 2.498536 3.641325 13 C 3.964445 3.488160 2.192011 2.946157 3.050230 14 C 5.277240 4.668967 2.668779 4.086087 3.441248 15 H 5.909128 5.607499 2.483627 4.776736 3.649174 16 H 5.958761 4.965510 3.747666 4.647350 4.061002 17 C 4.507419 2.688166 4.664054 3.439554 4.451329 18 H 5.483429 3.767724 4.959175 4.265970 4.730573 19 H 4.681929 2.505340 5.604552 3.790247 5.196319 11 12 13 14 15 11 S 0.000000 12 C 3.042632 0.000000 13 C 2.730694 1.486973 0.000000 14 C 3.637014 2.490613 1.341376 0.000000 15 H 4.033489 3.488869 2.134571 1.080034 0.000000 16 H 4.381521 2.778992 2.138102 1.079601 1.800986 17 C 4.105153 1.339987 2.498376 2.975940 4.055966 18 H 4.682344 2.135788 2.789048 2.746623 3.774616 19 H 4.739561 2.135897 3.495973 4.056504 5.136519 16 17 18 19 16 H 0.000000 17 C 2.745450 0.000000 18 H 2.141658 1.081562 0.000000 19 H 3.774780 1.080623 1.803819 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217911 -1.282283 1.585983 2 6 0 0.269620 0.097971 1.456942 3 6 0 -0.902316 -1.392562 -0.535969 4 6 0 -0.392725 -2.056003 0.577681 5 1 0 0.748416 -1.782614 2.396694 6 1 0 -0.328002 -3.138258 0.601086 7 1 0 -1.193698 -1.942485 -1.432917 8 1 0 0.819562 0.700366 2.180650 9 8 0 0.795982 -0.814905 -1.214626 10 8 0 1.881547 1.512903 -0.631915 11 16 0 1.620118 0.124307 -0.437438 12 6 0 -1.419391 -0.005238 -0.390466 13 6 0 -0.777151 0.799827 0.682142 14 6 0 -1.119560 2.067043 0.958201 15 1 0 -0.650831 2.651900 1.735832 16 1 0 -1.883085 2.611249 0.423031 17 6 0 -2.404692 0.444062 -1.179693 18 1 0 -2.825150 1.437403 -1.100549 19 1 0 -2.859515 -0.147362 -1.961421 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2952469 1.1016107 0.9365487 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 349.5522915042 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\yts15\Desktop\Transition States\TS comp EX3extension-20171120T181434Z-001\TS comp EX3extension\ytsTSoptts EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000181 0.000350 -0.000879 Ang= 0.11 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) = 0.953543716747E-02 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013288 -0.000037070 -0.000000626 2 6 0.000017270 0.000030657 0.000008732 3 6 0.000018969 0.000015104 0.000030907 4 6 0.000007055 0.000000794 -0.000027785 5 1 -0.000001727 0.000000668 -0.000001031 6 1 -0.000001994 -0.000000799 -0.000000620 7 1 0.000003058 0.000002173 0.000001279 8 1 -0.000003857 0.000002933 -0.000012124 9 8 -0.000038289 -0.000022388 -0.000001885 10 8 -0.000013017 0.000006872 -0.000009665 11 16 0.000048895 -0.000003774 0.000023031 12 6 -0.000004016 -0.000001341 -0.000005360 13 6 -0.000016321 0.000008193 -0.000002675 14 6 -0.000004050 -0.000003432 -0.000003766 15 1 -0.000000060 0.000000119 -0.000000387 16 1 0.000000162 0.000000396 0.000000605 17 6 0.000001297 0.000000804 0.000001169 18 1 0.000000173 0.000000226 0.000000371 19 1 -0.000000260 -0.000000138 -0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048895 RMS 0.000013941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066849 RMS 0.000012983 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06594 -0.00205 0.00808 0.01047 0.01311 Eigenvalues --- 0.01658 0.01811 0.01925 0.01945 0.02079 Eigenvalues --- 0.02438 0.02861 0.04032 0.04386 0.04457 Eigenvalues --- 0.04858 0.06614 0.07695 0.08175 0.08539 Eigenvalues --- 0.08597 0.10173 0.10455 0.10685 0.10808 Eigenvalues --- 0.10925 0.13855 0.14390 0.14878 0.15844 Eigenvalues --- 0.17890 0.18803 0.26016 0.26300 0.26850 Eigenvalues --- 0.26896 0.27136 0.27804 0.27938 0.28024 Eigenvalues --- 0.28253 0.36862 0.37467 0.39102 0.45638 Eigenvalues --- 0.50251 0.57290 0.59213 0.70555 0.75581 Eigenvalues --- 0.77057 Eigenvectors required to have negative eigenvalues: R8 D9 D2 R11 D17 1 -0.76537 -0.19451 0.19151 0.19041 -0.18294 D4 D22 D10 D18 R2 1 0.16739 0.16455 -0.15717 -0.14986 -0.14885 RFO step: Lambda0=2.007288363D-09 Lambda=-2.05319673D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15395009 RMS(Int)= 0.01132497 Iteration 2 RMS(Cart)= 0.02087448 RMS(Int)= 0.00115930 Iteration 3 RMS(Cart)= 0.00022784 RMS(Int)= 0.00115238 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00115238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62150 -0.00003 0.00000 -0.00427 -0.00357 2.61793 R2 2.66458 0.00000 0.00000 0.00147 0.00263 2.66721 R3 2.06060 0.00000 0.00000 0.00014 0.00014 2.06074 R4 2.06064 -0.00001 0.00000 0.00049 0.00049 2.06113 R5 2.79568 -0.00001 0.00000 -0.00483 -0.00530 2.79037 R6 2.63212 -0.00002 0.00000 0.00352 0.00396 2.63608 R7 2.06304 0.00000 0.00000 -0.00099 -0.00099 2.06204 R8 3.62437 0.00000 0.00000 -0.04586 -0.04586 3.57851 R9 2.81132 -0.00001 0.00000 0.00643 0.00594 2.81726 R10 2.04930 0.00000 0.00000 -0.00081 -0.00081 2.04849 R11 2.78075 -0.00002 0.00000 -0.00533 -0.00533 2.77542 R12 2.69534 0.00000 0.00000 -0.00905 -0.00905 2.68629 R13 2.80997 0.00000 0.00000 0.00029 -0.00090 2.80907 R14 2.53221 0.00000 0.00000 -0.00108 -0.00108 2.53113 R15 2.53483 0.00000 0.00000 0.00130 0.00130 2.53613 R16 2.04097 0.00000 0.00000 0.00045 0.00045 2.04142 R17 2.04015 0.00000 0.00000 0.00019 0.00019 2.04034 R18 2.04386 0.00000 0.00000 -0.00092 -0.00092 2.04293 R19 2.04208 0.00000 0.00000 -0.00044 -0.00044 2.04164 A1 2.08931 0.00000 0.00000 0.00431 0.00338 2.09268 A2 2.10314 0.00000 0.00000 -0.00243 -0.00199 2.10116 A3 2.08354 0.00000 0.00000 -0.00165 -0.00110 2.08244 A4 2.10216 0.00000 0.00000 0.00178 0.00215 2.10431 A5 2.08791 0.00001 0.00000 0.01780 0.01412 2.10203 A6 2.02901 0.00000 0.00000 0.00558 0.00628 2.03529 A7 2.11136 -0.00001 0.00000 0.00604 0.00670 2.11806 A8 1.67339 -0.00001 0.00000 0.03521 0.03548 1.70887 A9 2.08650 0.00002 0.00000 -0.02261 -0.02526 2.06123 A10 1.66828 0.00003 0.00000 -0.00665 -0.00694 1.66135 A11 2.04579 0.00000 0.00000 0.00292 0.00370 2.04949 A12 1.63234 -0.00003 0.00000 0.01637 0.01682 1.64916 A13 2.05875 -0.00001 0.00000 0.00309 0.00184 2.06059 A14 2.10173 0.00000 0.00000 -0.00050 0.00011 2.10184 A15 2.11116 0.00000 0.00000 -0.00053 0.00005 2.11121 A16 2.09587 -0.00007 0.00000 0.03249 0.03249 2.12836 A17 2.28105 0.00000 0.00000 0.03514 0.03514 2.31619 A18 2.01011 -0.00001 0.00000 0.00167 -0.00362 2.00649 A19 2.10673 0.00001 0.00000 -0.00305 -0.00056 2.10618 A20 2.16627 0.00001 0.00000 0.00108 0.00356 2.16983 A21 2.01145 0.00000 0.00000 0.00331 -0.00215 2.00930 A22 2.11884 0.00000 0.00000 0.00089 0.00317 2.12202 A23 2.15278 0.00000 0.00000 -0.00355 -0.00127 2.15150 A24 2.15193 0.00000 0.00000 0.00031 0.00030 2.15224 A25 2.15883 0.00000 0.00000 0.00013 0.00012 2.15895 A26 1.97238 0.00000 0.00000 -0.00037 -0.00038 1.97200 A27 2.15400 0.00000 0.00000 0.00141 0.00141 2.15541 A28 2.15561 0.00000 0.00000 -0.00017 -0.00017 2.15544 A29 1.97357 0.00000 0.00000 -0.00123 -0.00124 1.97233 D1 -3.04101 0.00001 0.00000 0.05494 0.05419 -2.98682 D2 0.49154 0.00000 0.00000 -0.01981 -0.02079 0.47074 D3 -0.02879 0.00000 0.00000 0.05694 0.05669 0.02790 D4 -2.77943 -0.00001 0.00000 -0.01781 -0.01829 -2.79772 D5 0.02254 -0.00001 0.00000 -0.05654 -0.05656 -0.03402 D6 3.00302 -0.00001 0.00000 -0.04229 -0.04198 2.96104 D7 -2.99114 0.00000 0.00000 -0.05845 -0.05897 -3.05010 D8 -0.01066 -0.00001 0.00000 -0.04420 -0.04438 -0.05504 D9 -0.47673 0.00000 0.00000 0.16009 0.15992 -0.31681 D10 2.64896 0.00001 0.00000 0.20409 0.20415 2.85311 D11 3.03990 -0.00001 0.00000 0.08936 0.08880 3.12870 D12 -0.11759 0.00000 0.00000 0.13336 0.13303 0.01544 D13 2.91650 -0.00001 0.00000 0.05305 0.05345 2.96995 D14 -0.06307 0.00000 0.00000 0.03872 0.03877 -0.02429 D15 1.16887 -0.00003 0.00000 0.03753 0.03750 1.20637 D16 -1.81070 -0.00003 0.00000 0.02320 0.02283 -1.78787 D17 -0.53173 0.00001 0.00000 0.00191 0.00276 -0.52897 D18 2.77189 0.00001 0.00000 -0.01243 -0.01191 2.75998 D19 -1.12064 -0.00001 0.00000 0.16087 0.16170 -0.95894 D20 3.03329 -0.00001 0.00000 0.14959 0.14957 -3.10033 D21 0.97726 0.00000 0.00000 0.14510 0.14429 1.12156 D22 0.51137 0.00000 0.00000 0.13828 0.13764 0.64901 D23 -2.61815 -0.00001 0.00000 0.16434 0.16378 -2.45437 D24 -2.92553 0.00001 0.00000 0.08979 0.08974 -2.83579 D25 0.22814 0.00000 0.00000 0.11585 0.11588 0.34402 D26 -1.21291 0.00003 0.00000 0.09131 0.09136 -1.12155 D27 1.94076 0.00002 0.00000 0.11736 0.11749 2.05825 D28 -1.84386 -0.00004 0.00000 -0.17619 -0.17619 -2.02004 D29 -0.01220 0.00000 0.00000 -0.20981 -0.20970 -0.22190 D30 -3.13756 0.00000 0.00000 -0.25481 -0.25481 2.89082 D31 3.11685 0.00000 0.00000 -0.23690 -0.23695 2.87990 D32 -0.00850 0.00000 0.00000 -0.28191 -0.28206 -0.29056 D33 3.12229 0.00000 0.00000 -0.02909 -0.02922 3.09307 D34 -0.02143 0.00000 0.00000 -0.02297 -0.02310 -0.04453 D35 -0.00610 0.00000 0.00000 -0.00060 -0.00047 -0.00657 D36 3.13337 0.00000 0.00000 0.00551 0.00564 3.13901 D37 0.01999 0.00000 0.00000 -0.03496 -0.03506 -0.01506 D38 -3.13195 0.00000 0.00000 -0.02582 -0.02592 3.12532 D39 -3.13881 0.00000 0.00000 0.01274 0.01283 -3.12598 D40 -0.00756 0.00000 0.00000 0.02188 0.02197 0.01441 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.470721 0.001800 NO RMS Displacement 0.165232 0.001200 NO Predicted change in Energy=-5.820540D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.579865 1.544256 -0.015373 2 6 0 1.481964 0.163514 -0.071545 3 6 0 2.529279 1.531080 -2.226470 4 6 0 2.094096 2.258646 -1.118702 5 1 0 1.154798 2.093656 0.825256 6 1 0 2.021583 3.339628 -1.154857 7 1 0 2.786750 2.025055 -3.164756 8 1 0 0.956953 -0.387583 0.709664 9 8 0 0.837803 0.916082 -2.815253 10 8 0 -0.581192 -1.149022 -1.959865 11 16 0 -0.072044 0.177848 -1.929682 12 6 0 3.077341 0.163712 -1.997338 13 6 0 2.392479 -0.616519 -0.933441 14 6 0 2.550332 -1.939622 -0.773415 15 1 0 2.042205 -2.509642 -0.009302 16 1 0 3.195015 -2.545224 -1.392598 17 6 0 4.138520 -0.271856 -2.688864 18 1 0 4.599532 -1.236605 -2.529348 19 1 0 4.624785 0.305921 -3.461501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385347 0.000000 3 C 2.406348 2.758769 0.000000 4 C 1.411426 2.420913 1.394951 0.000000 5 H 1.090495 2.153308 3.393924 2.165288 0.000000 6 H 2.171843 3.398889 2.162627 1.084014 2.494917 7 H 3.406810 3.838718 1.091185 2.172712 4.311401 8 H 2.155389 1.090703 3.843743 3.411532 2.491797 9 O 2.963880 2.917060 1.893668 2.501807 3.839333 10 O 3.962949 3.089518 4.114493 4.413268 4.613624 11 S 2.874100 2.422358 2.947236 3.111201 3.572834 12 C 2.841922 2.500780 1.490828 2.475383 3.922740 13 C 2.484378 1.476602 2.510541 2.896537 3.459757 14 C 3.695109 2.461140 3.762656 4.237078 4.557477 15 H 4.080181 2.731942 4.634707 4.895920 4.761757 16 H 4.607527 3.466553 4.213645 4.936012 5.531779 17 C 4.122200 3.754623 2.460496 3.612274 5.181437 18 H 4.813693 4.209555 3.469548 4.525916 5.848949 19 H 4.762437 4.624868 2.723502 3.963109 5.797680 6 7 8 9 10 6 H 0.000000 7 H 2.520571 0.000000 8 H 4.301393 4.917329 0.000000 9 O 3.167305 2.269442 3.760158 0.000000 10 O 5.250757 4.782214 3.173652 2.647620 0.000000 11 S 3.870462 3.620813 2.888718 1.468689 1.421523 12 C 3.451208 2.216283 3.482503 2.500115 3.887099 13 C 3.979659 3.480249 2.193841 2.882204 3.190584 14 C 5.319356 4.636062 2.673425 3.906009 3.440807 15 H 5.960426 5.574470 2.489541 4.589067 3.540931 16 H 6.005410 4.918809 3.752845 4.422787 4.065823 17 C 4.458409 2.707315 4.656797 3.510257 4.855569 18 H 5.429268 3.785281 4.947769 4.343548 5.212666 19 H 4.615262 2.534137 5.597549 3.889880 5.610167 11 12 13 14 15 11 S 0.000000 12 C 3.150143 0.000000 13 C 2.774417 1.486496 0.000000 14 C 3.563353 2.489927 1.342061 0.000000 15 H 3.921799 3.488640 2.135565 1.080270 0.000000 16 H 4.286870 2.778110 2.138877 1.079703 1.801041 17 C 4.302028 1.339414 2.499793 2.995452 4.072135 18 H 4.917713 2.135647 2.793297 2.788683 3.809354 19 H 4.941971 2.135084 3.496452 4.070826 5.149252 16 17 18 19 16 H 0.000000 17 C 2.781854 0.000000 18 H 2.230998 1.081073 0.000000 19 H 3.801793 1.080392 1.802480 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015089 -1.263590 1.607709 2 6 0 0.202970 0.103699 1.487676 3 6 0 -1.041572 -1.272023 -0.554213 4 6 0 -0.601158 -1.983640 0.561818 5 1 0 0.443972 -1.807487 2.449978 6 1 0 -0.603662 -3.067629 0.568724 7 1 0 -1.378777 -1.783673 -1.457092 8 1 0 0.802697 0.647475 2.218613 9 8 0 0.655693 -0.799866 -1.248718 10 8 0 2.252120 1.193873 -0.551350 11 16 0 1.656778 -0.092166 -0.439991 12 6 0 -1.483871 0.138126 -0.358207 13 6 0 -0.695146 0.910385 0.637383 14 6 0 -0.755095 2.246556 0.747753 15 1 0 -0.171778 2.809690 1.461620 16 1 0 -1.387853 2.870506 0.134514 17 6 0 -2.546766 0.618668 -1.016511 18 1 0 -2.933001 1.618683 -0.876825 19 1 0 -3.109252 0.045945 -1.739591 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3482868 1.0531093 0.8957016 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3051350723 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\yts15\Desktop\Transition States\TS comp EX3extension-20171120T181434Z-001\TS comp EX3extension\ytsTSoptts EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997976 0.010466 -0.002510 0.062670 Ang= 7.29 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) = 0.107518696693E-01 A.U. after 17 cycles NFock= 16 Conv=0.76D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002564064 -0.004983269 0.000753166 2 6 0.000146719 0.003546050 0.000493112 3 6 0.004293169 0.001669264 0.006075434 4 6 0.002870099 -0.000515938 -0.004934812 5 1 -0.000675482 0.000094003 -0.000420205 6 1 0.000110329 -0.000189411 0.000135286 7 1 -0.000825615 -0.000302110 -0.000166185 8 1 0.000963978 0.000322273 -0.000496412 9 8 -0.006667498 -0.000545295 0.000997940 10 8 0.000924037 0.000362885 0.000306793 11 16 0.004728193 0.000082145 -0.001069722 12 6 0.000012497 0.000216872 -0.001029755 13 6 -0.003936972 -0.000160419 -0.001211493 14 6 0.001434427 0.000490726 0.000528956 15 1 -0.000052183 0.000058831 -0.000112621 16 1 -0.000084567 0.000147419 0.000028495 17 6 -0.000512864 -0.000279823 0.000053923 18 1 -0.000105244 0.000001845 0.000131675 19 1 -0.000058960 -0.000016050 -0.000063573 ------------------------------------------------------------------- Cartesian Forces: Max 0.006667498 RMS 0.002008883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010061234 RMS 0.001629840 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06592 0.00161 0.00979 0.01067 0.01339 Eigenvalues --- 0.01661 0.01819 0.01928 0.01951 0.02079 Eigenvalues --- 0.02438 0.02872 0.04032 0.04387 0.04457 Eigenvalues --- 0.04858 0.06622 0.07683 0.08167 0.08539 Eigenvalues --- 0.08597 0.10179 0.10480 0.10685 0.10810 Eigenvalues --- 0.10949 0.13840 0.14385 0.14850 0.15822 Eigenvalues --- 0.17864 0.18799 0.26010 0.26303 0.26850 Eigenvalues --- 0.26897 0.27138 0.27819 0.27938 0.28025 Eigenvalues --- 0.28276 0.36847 0.37471 0.39058 0.45621 Eigenvalues --- 0.50289 0.57264 0.59321 0.70856 0.75578 Eigenvalues --- 0.77087 Eigenvectors required to have negative eigenvalues: R8 D9 D2 R11 D17 1 -0.76157 -0.20339 0.19547 0.19053 -0.18055 D4 D10 D22 R2 D18 1 0.17133 -0.16892 0.15633 -0.14929 -0.14627 RFO step: Lambda0=8.413513369D-05 Lambda=-1.96909767D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08800092 RMS(Int)= 0.00317682 Iteration 2 RMS(Cart)= 0.00586669 RMS(Int)= 0.00028807 Iteration 3 RMS(Cart)= 0.00003734 RMS(Int)= 0.00028753 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61793 -0.00415 0.00000 0.00272 0.00292 2.62085 R2 2.66721 0.00178 0.00000 -0.00339 -0.00314 2.66407 R3 2.06074 -0.00001 0.00000 -0.00001 -0.00001 2.06072 R4 2.06113 -0.00098 0.00000 -0.00091 -0.00091 2.06022 R5 2.79037 -0.00078 0.00000 0.00435 0.00426 2.79463 R6 2.63608 -0.00424 0.00000 -0.00246 -0.00242 2.63365 R7 2.06204 -0.00019 0.00000 0.00101 0.00101 2.06305 R8 3.57851 0.00087 0.00000 0.02496 0.02496 3.60348 R9 2.81726 -0.00126 0.00000 -0.00475 -0.00487 2.81238 R10 2.04849 -0.00020 0.00000 0.00023 0.00023 2.04872 R11 2.77542 -0.00419 0.00000 0.00614 0.00614 2.78156 R12 2.68629 -0.00068 0.00000 0.00783 0.00783 2.69412 R13 2.80907 0.00007 0.00000 0.00169 0.00142 2.81050 R14 2.53113 -0.00050 0.00000 -0.00007 -0.00007 2.53105 R15 2.53613 -0.00048 0.00000 -0.00098 -0.00098 2.53515 R16 2.04142 -0.00009 0.00000 -0.00023 -0.00023 2.04118 R17 2.04034 -0.00015 0.00000 -0.00020 -0.00020 2.04015 R18 2.04293 -0.00003 0.00000 0.00074 0.00074 2.04367 R19 2.04164 0.00001 0.00000 0.00030 0.00030 2.04194 A1 2.09268 -0.00020 0.00000 -0.00105 -0.00123 2.09145 A2 2.10116 0.00010 0.00000 0.00071 0.00078 2.10194 A3 2.08244 0.00006 0.00000 0.00048 0.00059 2.08303 A4 2.10431 -0.00003 0.00000 -0.00400 -0.00427 2.10004 A5 2.10203 0.00041 0.00000 -0.00405 -0.00511 2.09692 A6 2.03529 -0.00028 0.00000 -0.00724 -0.00736 2.02793 A7 2.11806 -0.00108 0.00000 -0.00496 -0.00491 2.11315 A8 1.70887 -0.00107 0.00000 -0.03102 -0.03100 1.67788 A9 2.06123 0.00159 0.00000 0.01628 0.01559 2.07682 A10 1.66135 0.00220 0.00000 0.00149 0.00134 1.66269 A11 2.04949 0.00010 0.00000 -0.00111 -0.00096 2.04853 A12 1.64916 -0.00290 0.00000 0.00096 0.00120 1.65037 A13 2.06059 -0.00022 0.00000 -0.00295 -0.00332 2.05728 A14 2.10184 -0.00018 0.00000 0.00058 0.00073 2.10257 A15 2.11121 0.00028 0.00000 0.00060 0.00075 2.11197 A16 2.12836 -0.01006 0.00000 -0.03104 -0.03104 2.09731 A17 2.31619 -0.00041 0.00000 -0.03015 -0.03015 2.28604 A18 2.00649 -0.00132 0.00000 0.00155 0.00033 2.00682 A19 2.10618 0.00120 0.00000 0.00145 0.00206 2.10824 A20 2.16983 0.00013 0.00000 -0.00284 -0.00224 2.16759 A21 2.00930 0.00041 0.00000 0.00362 0.00232 2.01161 A22 2.12202 0.00044 0.00000 -0.00049 -0.00002 2.12199 A23 2.15150 -0.00084 0.00000 -0.00239 -0.00193 2.14958 A24 2.15224 0.00001 0.00000 -0.00013 -0.00014 2.15210 A25 2.15895 -0.00009 0.00000 -0.00038 -0.00040 2.15855 A26 1.97200 0.00008 0.00000 0.00050 0.00049 1.97249 A27 2.15541 -0.00021 0.00000 -0.00176 -0.00176 2.15365 A28 2.15544 0.00009 0.00000 0.00047 0.00047 2.15591 A29 1.97233 0.00012 0.00000 0.00130 0.00130 1.97363 D1 -2.98682 -0.00038 0.00000 -0.05434 -0.05458 -3.04140 D2 0.47074 -0.00070 0.00000 0.00349 0.00318 0.47393 D3 0.02790 -0.00072 0.00000 -0.05310 -0.05320 -0.02530 D4 -2.79772 -0.00105 0.00000 0.00474 0.00456 -2.79316 D5 -0.03402 -0.00006 0.00000 0.03953 0.03947 0.00545 D6 2.96104 -0.00096 0.00000 0.02610 0.02614 2.98718 D7 -3.05010 0.00028 0.00000 0.03828 0.03809 -3.01201 D8 -0.05504 -0.00063 0.00000 0.02485 0.02476 -0.03028 D9 -0.31681 0.00042 0.00000 -0.07750 -0.07754 -0.39435 D10 2.85311 0.00005 0.00000 -0.10587 -0.10593 2.74718 D11 3.12870 0.00007 0.00000 -0.02242 -0.02261 3.10609 D12 0.01544 -0.00030 0.00000 -0.05078 -0.05100 -0.03556 D13 2.96995 -0.00165 0.00000 -0.04590 -0.04577 2.92417 D14 -0.02429 -0.00070 0.00000 -0.03240 -0.03236 -0.05666 D15 1.20637 -0.00331 0.00000 -0.02630 -0.02640 1.17997 D16 -1.78787 -0.00236 0.00000 -0.01279 -0.01299 -1.80086 D17 -0.52897 0.00029 0.00000 -0.01364 -0.01341 -0.54237 D18 2.75998 0.00124 0.00000 -0.00013 0.00001 2.75999 D19 -0.95894 -0.00229 0.00000 -0.13627 -0.13599 -1.09493 D20 -3.10033 -0.00145 0.00000 -0.12539 -0.12545 3.05741 D21 1.12156 -0.00143 0.00000 -0.12462 -0.12484 0.99672 D22 0.64901 -0.00083 0.00000 -0.06182 -0.06200 0.58701 D23 -2.45437 -0.00099 0.00000 -0.06627 -0.06646 -2.52083 D24 -2.83579 0.00077 0.00000 -0.03181 -0.03180 -2.86759 D25 0.34402 0.00061 0.00000 -0.03626 -0.03626 0.30775 D26 -1.12155 0.00174 0.00000 -0.02977 -0.02978 -1.15133 D27 2.05825 0.00157 0.00000 -0.03422 -0.03424 2.02401 D28 -2.02004 0.00153 0.00000 0.14195 0.14195 -1.87809 D29 -0.22190 0.00057 0.00000 0.10372 0.10363 -0.11827 D30 2.89082 0.00097 0.00000 0.13266 0.13256 3.02338 D31 2.87990 0.00076 0.00000 0.10846 0.10838 2.98827 D32 -0.29056 0.00116 0.00000 0.13740 0.13730 -0.15326 D33 3.09307 0.00005 0.00000 0.00914 0.00912 3.10220 D34 -0.04453 0.00000 0.00000 0.00398 0.00396 -0.04057 D35 -0.00657 -0.00010 0.00000 0.00414 0.00416 -0.00241 D36 3.13901 -0.00015 0.00000 -0.00102 -0.00100 3.13801 D37 -0.01506 0.00030 0.00000 0.02153 0.02150 0.00643 D38 3.12532 0.00019 0.00000 0.01124 0.01120 3.13652 D39 -3.12598 -0.00013 0.00000 -0.00929 -0.00925 -3.13522 D40 0.01441 -0.00023 0.00000 -0.01958 -0.01954 -0.00513 Item Value Threshold Converged? Maximum Force 0.010061 0.000450 NO RMS Force 0.001630 0.000300 NO Maximum Displacement 0.377415 0.001800 NO RMS Displacement 0.089231 0.001200 NO Predicted change in Energy=-1.119766D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.540530 1.544233 -0.018296 2 6 0 1.422741 0.165037 -0.104424 3 6 0 2.556431 1.549806 -2.194248 4 6 0 2.122492 2.266052 -1.080247 5 1 0 1.083025 2.087050 0.809474 6 1 0 2.091885 3.349707 -1.090217 7 1 0 2.826188 2.058995 -3.121508 8 1 0 0.891286 -0.391316 0.667977 9 8 0 0.822232 1.019636 -2.783870 10 8 0 -0.381472 -1.211446 -2.059378 11 16 0 -0.017983 0.161303 -1.933041 12 6 0 3.049328 0.157731 -2.009678 13 6 0 2.371125 -0.611064 -0.932224 14 6 0 2.591265 -1.915934 -0.711787 15 1 0 2.095806 -2.477860 0.066339 16 1 0 3.271810 -2.515503 -1.297372 17 6 0 4.058629 -0.316329 -2.751636 18 1 0 4.473118 -1.307647 -2.628943 19 1 0 4.541631 0.250878 -3.534307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386893 0.000000 3 C 2.401427 2.751400 0.000000 4 C 1.409766 2.419947 1.393668 0.000000 5 H 1.090488 2.155168 3.388495 2.164157 0.000000 6 H 2.170885 3.400245 2.162020 1.084133 2.494179 7 H 3.398208 3.828777 1.091720 2.169057 4.300235 8 H 2.153797 1.090219 3.838359 3.410829 2.489796 9 O 2.905091 2.875827 1.906877 2.479226 3.757593 10 O 3.931142 2.995286 4.034102 4.395626 4.610330 11 S 2.829789 2.327990 2.936626 3.120714 3.527337 12 C 2.857351 2.505160 1.488249 2.483522 3.941603 13 C 2.484040 1.478856 2.509263 2.891630 3.460134 14 C 3.682082 2.462677 3.769650 4.224277 4.540144 15 H 4.061124 2.732596 4.641608 4.880581 4.734594 16 H 4.595086 3.468065 4.224084 4.922534 5.514805 17 C 4.156159 3.766610 2.459622 3.634675 5.226084 18 H 4.852707 4.224546 3.468095 4.549200 5.902491 19 H 4.800177 4.636695 2.724700 3.991938 5.848240 6 7 8 9 10 6 H 0.000000 7 H 2.516204 0.000000 8 H 4.304410 4.909997 0.000000 9 O 3.147970 2.282566 3.729719 0.000000 10 O 5.278342 4.702445 3.119454 2.636573 0.000000 11 S 3.915076 3.619806 2.810241 1.471939 1.425667 12 C 3.456995 2.213766 3.482590 2.510420 3.694253 13 C 3.973744 3.482709 2.190629 2.913219 3.034424 14 C 5.302789 4.654246 2.667984 4.005069 3.339082 15 H 5.941227 5.592753 2.483245 4.688087 3.501341 16 H 5.986303 4.944904 3.747221 4.550529 3.953187 17 C 4.479756 2.701459 4.661700 3.501444 4.582025 18 H 5.452421 3.780116 4.953672 4.332346 4.888835 19 H 4.645166 2.526348 5.603269 3.871443 5.343290 11 12 13 14 15 11 S 0.000000 12 C 3.068270 0.000000 13 C 2.702965 1.487250 0.000000 14 C 3.551696 2.488862 1.341544 0.000000 15 H 3.928207 3.487892 2.134914 1.080148 0.000000 16 H 4.288601 2.775439 2.138096 1.079599 1.801141 17 C 4.185331 1.339375 2.498960 2.978738 4.057816 18 H 4.776199 2.134948 2.789706 2.754427 3.779623 19 H 4.833441 2.135448 3.496409 4.057785 5.137385 16 17 18 19 16 H 0.000000 17 C 2.751424 0.000000 18 H 2.162206 1.081464 0.000000 19 H 3.777457 1.080550 1.803713 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129372 -1.301439 1.574966 2 6 0 0.285178 0.071516 1.455836 3 6 0 -1.008974 -1.311979 -0.539486 4 6 0 -0.534684 -2.022408 0.561718 5 1 0 0.616241 -1.844297 2.385786 6 1 0 -0.538650 -3.106496 0.570845 7 1 0 -1.347129 -1.828222 -1.440040 8 1 0 0.877096 0.623730 2.186090 9 8 0 0.704421 -0.848539 -1.236395 10 8 0 2.016866 1.354686 -0.624181 11 16 0 1.618383 -0.003177 -0.451131 12 6 0 -1.446671 0.098316 -0.354083 13 6 0 -0.684220 0.863385 0.668292 14 6 0 -0.850421 2.178333 0.875733 15 1 0 -0.293922 2.737380 1.613632 16 1 0 -1.544229 2.789334 0.318201 17 6 0 -2.481408 0.591813 -1.046691 18 1 0 -2.856953 1.598008 -0.919795 19 1 0 -3.025903 0.027005 -1.789730 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3185216 1.1014476 0.9244807 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 349.6734001664 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\yts15\Desktop\Transition States\TS comp EX3extension-20171120T181434Z-001\TS comp EX3extension\ytsTSoptts EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999685 -0.009195 -0.008062 -0.021908 Ang= -2.88 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) = 0.969094120723E-02 A.U. after 17 cycles NFock= 16 Conv=0.53D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000635049 0.000834356 0.000204890 2 6 -0.000309352 -0.000429831 -0.000744029 3 6 -0.000231244 -0.000025584 -0.000627300 4 6 -0.000233121 -0.000061703 0.000565535 5 1 -0.000126253 0.000009972 -0.000029985 6 1 0.000111550 0.000045908 0.000041893 7 1 0.000128608 -0.000082867 0.000007154 8 1 -0.000194590 -0.000110222 -0.000006328 9 8 0.000751164 0.000419411 0.000207723 10 8 -0.000092503 -0.000314264 -0.000068622 11 16 -0.000990511 -0.000154723 -0.000085383 12 6 -0.000136856 0.000111782 0.000579601 13 6 0.000505669 -0.000081669 -0.000027598 14 6 0.000420032 0.000047432 0.000441340 15 1 -0.000029134 -0.000024585 0.000003436 16 1 -0.000007176 -0.000036443 -0.000012833 17 6 -0.000227647 -0.000146571 -0.000423257 18 1 0.000015158 -0.000002137 -0.000030475 19 1 0.000011155 0.000001737 0.000004237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990511 RMS 0.000326492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002515164 RMS 0.000349403 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05822 0.00175 0.01035 0.01130 0.01334 Eigenvalues --- 0.01655 0.01827 0.01925 0.01951 0.02073 Eigenvalues --- 0.02442 0.02887 0.04029 0.04370 0.04457 Eigenvalues --- 0.04818 0.06681 0.07698 0.08172 0.08539 Eigenvalues --- 0.08597 0.10177 0.10466 0.10685 0.10809 Eigenvalues --- 0.10933 0.13851 0.14392 0.14875 0.15857 Eigenvalues --- 0.17919 0.18819 0.26018 0.26317 0.26850 Eigenvalues --- 0.26900 0.27162 0.27859 0.27938 0.28028 Eigenvalues --- 0.28326 0.36863 0.37493 0.39099 0.45642 Eigenvalues --- 0.50322 0.57294 0.59517 0.71129 0.75591 Eigenvalues --- 0.77114 Eigenvectors required to have negative eigenvalues: R8 D9 D2 R11 D17 1 0.76401 0.20853 -0.19228 -0.18882 0.18082 D10 D4 D22 R2 D18 1 0.17228 -0.16535 -0.14920 0.14694 0.14388 RFO step: Lambda0=1.943075344D-06 Lambda=-3.77525885D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09140416 RMS(Int)= 0.00169469 Iteration 2 RMS(Cart)= 0.00302658 RMS(Int)= 0.00038551 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00038551 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62085 0.00069 0.00000 -0.00041 -0.00023 2.62061 R2 2.66407 -0.00039 0.00000 0.00232 0.00273 2.66680 R3 2.06072 0.00004 0.00000 -0.00016 -0.00016 2.06057 R4 2.06022 0.00015 0.00000 0.00084 0.00084 2.06105 R5 2.79463 0.00007 0.00000 0.00112 0.00093 2.79556 R6 2.63365 0.00034 0.00000 -0.00394 -0.00372 2.62994 R7 2.06305 -0.00001 0.00000 -0.00057 -0.00057 2.06248 R8 3.60348 0.00030 0.00000 0.04061 0.04061 3.64409 R9 2.81238 0.00010 0.00000 -0.00122 -0.00137 2.81101 R10 2.04872 0.00004 0.00000 0.00087 0.00087 2.04959 R11 2.78156 0.00080 0.00000 -0.00420 -0.00420 2.77736 R12 2.69412 0.00033 0.00000 0.00063 0.00063 2.69475 R13 2.81050 -0.00023 0.00000 -0.00093 -0.00134 2.80916 R14 2.53105 0.00015 0.00000 0.00172 0.00172 2.53277 R15 2.53515 0.00015 0.00000 -0.00025 -0.00025 2.53490 R16 2.04118 0.00003 0.00000 -0.00018 -0.00018 2.04100 R17 2.04015 0.00002 0.00000 0.00004 0.00004 2.04018 R18 2.04367 0.00000 0.00000 0.00004 0.00004 2.04371 R19 2.04194 0.00000 0.00000 0.00011 0.00011 2.04206 A1 2.09145 -0.00005 0.00000 -0.00223 -0.00265 2.08881 A2 2.10194 0.00003 0.00000 0.00153 0.00172 2.10366 A3 2.08303 0.00002 0.00000 -0.00006 0.00016 2.08319 A4 2.10004 -0.00005 0.00000 0.00260 0.00301 2.10306 A5 2.09692 0.00000 0.00000 -0.01003 -0.01103 2.08589 A6 2.02793 -0.00003 0.00000 0.00164 0.00208 2.03002 A7 2.11315 0.00013 0.00000 0.00021 0.00050 2.11365 A8 1.67788 0.00008 0.00000 -0.00323 -0.00309 1.67479 A9 2.07682 -0.00014 0.00000 0.01014 0.00927 2.08610 A10 1.66269 -0.00038 0.00000 0.00313 0.00305 1.66574 A11 2.04853 -0.00007 0.00000 -0.00325 -0.00297 2.04556 A12 1.65037 0.00057 0.00000 -0.02269 -0.02264 1.62773 A13 2.05728 -0.00004 0.00000 0.00245 0.00211 2.05938 A14 2.10257 0.00006 0.00000 -0.00184 -0.00166 2.10091 A15 2.11197 -0.00002 0.00000 -0.00058 -0.00041 2.11156 A16 2.09731 0.00252 0.00000 0.00688 0.00688 2.10420 A17 2.28604 -0.00008 0.00000 -0.00237 -0.00237 2.28367 A18 2.00682 0.00027 0.00000 0.00695 0.00514 2.01196 A19 2.10824 -0.00027 0.00000 -0.00395 -0.00315 2.10509 A20 2.16759 -0.00001 0.00000 -0.00232 -0.00152 2.16607 A21 2.01161 -0.00023 0.00000 0.00066 -0.00117 2.01044 A22 2.12199 0.00000 0.00000 -0.00481 -0.00397 2.11803 A23 2.14958 0.00023 0.00000 0.00415 0.00499 2.15457 A24 2.15210 -0.00001 0.00000 -0.00020 -0.00020 2.15190 A25 2.15855 0.00003 0.00000 0.00049 0.00049 2.15904 A26 1.97249 -0.00002 0.00000 -0.00027 -0.00028 1.97221 A27 2.15365 0.00004 0.00000 0.00086 0.00086 2.15451 A28 2.15591 -0.00002 0.00000 -0.00049 -0.00049 2.15542 A29 1.97363 -0.00002 0.00000 -0.00038 -0.00038 1.97325 D1 -3.04140 -0.00003 0.00000 0.00568 0.00557 -3.03583 D2 0.47393 0.00020 0.00000 0.02317 0.02291 0.49684 D3 -0.02530 -0.00003 0.00000 -0.00131 -0.00134 -0.02663 D4 -2.79316 0.00021 0.00000 0.01619 0.01601 -2.77715 D5 0.00545 0.00021 0.00000 0.01707 0.01700 0.02245 D6 2.98718 0.00023 0.00000 0.01722 0.01727 3.00445 D7 -3.01201 0.00020 0.00000 0.02386 0.02371 -2.98830 D8 -0.03028 0.00022 0.00000 0.02401 0.02398 -0.00630 D9 -0.39435 -0.00044 0.00000 -0.09450 -0.09435 -0.48871 D10 2.74718 -0.00042 0.00000 -0.11201 -0.11182 2.63536 D11 3.10609 -0.00020 0.00000 -0.07804 -0.07806 3.02803 D12 -0.03556 -0.00019 0.00000 -0.09554 -0.09552 -0.13108 D13 2.92417 0.00007 0.00000 -0.01188 -0.01177 2.91240 D14 -0.05666 0.00005 0.00000 -0.01191 -0.01192 -0.06858 D15 1.17997 0.00045 0.00000 -0.01360 -0.01354 1.16643 D16 -1.80086 0.00043 0.00000 -0.01364 -0.01369 -1.81455 D17 -0.54237 -0.00022 0.00000 0.01260 0.01282 -0.52955 D18 2.75999 -0.00025 0.00000 0.01257 0.01267 2.77265 D19 -1.09493 -0.00001 0.00000 -0.01567 -0.01535 -1.11028 D20 3.05741 -0.00008 0.00000 -0.01589 -0.01588 3.04153 D21 0.99672 -0.00004 0.00000 -0.00970 -0.01003 0.98668 D22 0.58701 0.00004 0.00000 -0.08438 -0.08448 0.50254 D23 -2.52083 0.00005 0.00000 -0.10595 -0.10602 -2.62686 D24 -2.86759 -0.00021 0.00000 -0.06028 -0.06030 -2.92789 D25 0.30775 -0.00020 0.00000 -0.08184 -0.08185 0.22590 D26 -1.15133 -0.00035 0.00000 -0.06936 -0.06929 -1.22062 D27 2.02401 -0.00034 0.00000 -0.09092 -0.09083 1.93317 D28 -1.87809 -0.00006 0.00000 0.02357 0.02357 -1.85452 D29 -0.11827 0.00030 0.00000 0.11910 0.11914 0.00087 D30 3.02338 0.00029 0.00000 0.13692 0.13701 -3.12279 D31 2.98827 0.00029 0.00000 0.14146 0.14151 3.12978 D32 -0.15326 0.00027 0.00000 0.15928 0.15938 0.00612 D33 3.10220 0.00001 0.00000 0.02007 0.02000 3.12220 D34 -0.04057 0.00001 0.00000 0.01904 0.01896 -0.02160 D35 -0.00241 0.00001 0.00000 -0.00374 -0.00366 -0.00607 D36 3.13801 0.00001 0.00000 -0.00477 -0.00470 3.13331 D37 0.00643 0.00001 0.00000 0.01488 0.01490 0.02133 D38 3.13652 -0.00003 0.00000 0.01663 0.01664 -3.13002 D39 -3.13522 0.00003 0.00000 -0.00403 -0.00404 -3.13927 D40 -0.00513 -0.00001 0.00000 -0.00228 -0.00230 -0.00743 Item Value Threshold Converged? Maximum Force 0.002515 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.254054 0.001800 NO RMS Displacement 0.091367 0.001200 NO Predicted change in Energy=-2.190284D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511983 1.526104 -0.010941 2 6 0 1.385778 0.150065 -0.128076 3 6 0 2.593596 1.563979 -2.155874 4 6 0 2.142207 2.259984 -1.038440 5 1 0 1.022753 2.059813 0.804407 6 1 0 2.135442 3.344423 -1.021241 7 1 0 2.891883 2.089376 -3.064814 8 1 0 0.815995 -0.418157 0.608140 9 8 0 0.846031 1.063312 -2.799268 10 8 0 -0.373320 -1.186354 -2.177109 11 16 0 -0.020379 0.184079 -2.001553 12 6 0 3.037801 0.151859 -2.009851 13 6 0 2.383799 -0.609081 -0.913009 14 6 0 2.675688 -1.885739 -0.622611 15 1 0 2.197445 -2.436925 0.173624 16 1 0 3.403971 -2.471602 -1.162933 17 6 0 3.975535 -0.356066 -2.821656 18 1 0 4.344548 -1.369771 -2.745199 19 1 0 4.439309 0.204025 -3.620986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386770 0.000000 3 C 2.402511 2.751352 0.000000 4 C 1.411211 2.419237 1.391702 0.000000 5 H 1.090406 2.156026 3.387722 2.165486 0.000000 6 H 2.171564 3.400538 2.160388 1.084596 2.494251 7 H 3.398168 3.828017 1.091417 2.167329 4.297138 8 H 2.155878 1.090662 3.837773 3.412112 2.494315 9 O 2.903866 2.874129 1.928369 2.492512 3.743089 10 O 3.950199 3.013134 4.045660 4.416072 4.623425 11 S 2.848105 2.342723 2.959865 3.148610 3.532692 12 C 2.865713 2.504049 1.487523 2.487955 3.952310 13 C 2.476450 1.479347 2.512154 2.881950 3.453253 14 C 3.656367 2.460271 3.776002 4.200540 4.509541 15 H 4.026104 2.728066 4.646582 4.851093 4.690250 16 H 4.570377 3.466579 4.234212 4.898515 5.484008 17 C 4.184707 3.770727 2.457559 3.658507 5.263433 18 H 4.887298 4.232441 3.466991 4.575856 5.949460 19 H 4.832137 4.639761 2.720788 4.021590 5.890747 6 7 8 9 10 6 H 0.000000 7 H 2.514664 0.000000 8 H 4.307300 4.907915 0.000000 9 O 3.166611 2.304091 3.715654 0.000000 10 O 5.306397 4.709562 3.124453 2.633419 0.000000 11 S 3.949221 3.638949 2.805835 1.469716 1.425999 12 C 3.461801 2.210930 3.480692 2.501556 3.668042 13 C 3.962775 3.488565 2.192796 2.952898 3.087539 14 C 5.273079 4.670400 2.669645 4.096631 3.493144 15 H 5.903857 5.608665 2.484478 4.787073 3.701176 16 H 5.954442 4.968089 3.748460 4.660071 4.116836 17 C 4.507888 2.685817 4.663695 3.436413 4.474076 18 H 5.484141 3.765380 4.959953 4.261741 4.755485 19 H 4.682796 2.501680 5.603661 3.784870 5.213380 11 12 13 14 15 11 S 0.000000 12 C 3.058360 0.000000 13 C 2.755740 1.486543 0.000000 14 C 3.668025 2.491459 1.341412 0.000000 15 H 4.064456 3.489350 2.134599 1.080052 0.000000 16 H 4.413853 2.780988 2.138269 1.079619 1.800914 17 C 4.114809 1.340284 2.498114 2.977466 4.057497 18 H 4.692552 2.136278 2.789284 2.748945 3.777354 19 H 4.744658 2.136048 3.495626 4.058045 5.138058 16 17 18 19 16 H 0.000000 17 C 2.748371 0.000000 18 H 2.145294 1.081487 0.000000 19 H 3.777953 1.080609 1.803556 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189735 -1.276566 1.593592 2 6 0 0.246186 0.102661 1.460642 3 6 0 -0.905623 -1.392146 -0.541563 4 6 0 -0.411215 -2.052321 0.579403 5 1 0 0.711441 -1.776134 2.410439 6 1 0 -0.350209 -3.134817 0.608171 7 1 0 -1.184524 -1.941836 -1.442256 8 1 0 0.792728 0.706720 2.185865 9 8 0 0.809622 -0.812249 -1.205084 10 8 0 1.920093 1.502147 -0.617446 11 16 0 1.637380 0.117875 -0.424218 12 6 0 -1.418566 -0.002367 -0.406931 13 6 0 -0.794669 0.802368 0.676104 14 6 0 -1.147586 2.066056 0.955259 15 1 0 -0.691140 2.649209 1.741454 16 1 0 -1.908459 2.608864 0.414880 17 6 0 -2.386889 0.449150 -1.216156 18 1 0 -2.805407 1.444004 -1.147448 19 1 0 -2.828464 -0.142211 -2.005473 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2951047 1.0893674 0.9309790 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 349.1227169378 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\yts15\Desktop\Transition States\TS comp EX3extension-20171120T181434Z-001\TS comp EX3extension\ytsTSoptts EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999074 -0.000820 0.017675 -0.039221 Ang= -4.93 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) = 0.955393248023E-02 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000966489 -0.001760150 -0.000055758 2 6 0.000754425 0.000992556 0.001341001 3 6 0.001160690 0.000389520 0.001623718 4 6 0.000512055 0.000008253 -0.001412234 5 1 -0.000015952 0.000016506 -0.000073445 6 1 -0.000159213 -0.000066691 -0.000042530 7 1 -0.000072448 0.000070204 0.000021117 8 1 0.000096626 0.000101315 -0.000214707 9 8 -0.001982801 -0.000644031 -0.000080574 10 8 0.000238476 0.000514677 0.000225520 11 16 0.001689634 0.000183733 -0.000420071 12 6 0.000104216 -0.000029804 -0.000585304 13 6 -0.001177136 0.000115183 -0.000321413 14 6 -0.000081944 0.000046970 -0.000179408 15 1 0.000012962 0.000023729 -0.000021809 16 1 0.000021428 0.000058058 0.000031398 17 6 -0.000100720 -0.000027986 0.000128865 18 1 -0.000025014 0.000005191 0.000033635 19 1 -0.000008793 0.000002766 0.000001999 ------------------------------------------------------------------- Cartesian Forces: Max 0.001982801 RMS 0.000643693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003633301 RMS 0.000533245 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06437 0.00214 0.01014 0.01112 0.01334 Eigenvalues --- 0.01654 0.01828 0.01931 0.01952 0.02119 Eigenvalues --- 0.02443 0.02882 0.04025 0.04349 0.04458 Eigenvalues --- 0.04775 0.06711 0.07722 0.08198 0.08539 Eigenvalues --- 0.08598 0.10174 0.10455 0.10685 0.10809 Eigenvalues --- 0.10925 0.13860 0.14394 0.14877 0.15858 Eigenvalues --- 0.17943 0.18830 0.26017 0.26323 0.26850 Eigenvalues --- 0.26901 0.27170 0.27880 0.27939 0.28030 Eigenvalues --- 0.28358 0.36862 0.37500 0.39109 0.45642 Eigenvalues --- 0.50347 0.57288 0.59672 0.71423 0.75596 Eigenvalues --- 0.77141 Eigenvectors required to have negative eigenvalues: R8 D9 R11 D2 D17 1 -0.76737 -0.19718 0.19173 0.18845 -0.18218 D4 D22 D10 R2 D18 1 0.16316 0.15866 -0.15836 -0.14808 -0.14571 RFO step: Lambda0=2.462648811D-05 Lambda=-5.95449194D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01170946 RMS(Int)= 0.00003671 Iteration 2 RMS(Cart)= 0.00007288 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62061 -0.00139 0.00000 0.00086 0.00086 2.62147 R2 2.66680 0.00087 0.00000 -0.00222 -0.00221 2.66459 R3 2.06057 -0.00004 0.00000 0.00004 0.00004 2.06061 R4 2.06105 -0.00025 0.00000 -0.00044 -0.00044 2.06061 R5 2.79556 -0.00022 0.00000 0.00020 0.00020 2.79576 R6 2.62994 -0.00092 0.00000 0.00215 0.00216 2.63209 R7 2.06248 0.00000 0.00000 0.00057 0.00057 2.06305 R8 3.64409 0.00013 0.00000 -0.02072 -0.02072 3.62337 R9 2.81101 -0.00020 0.00000 0.00043 0.00043 2.81144 R10 2.04959 -0.00007 0.00000 -0.00032 -0.00032 2.04927 R11 2.77736 -0.00166 0.00000 0.00323 0.00323 2.78059 R12 2.69475 -0.00058 0.00000 0.00058 0.00058 2.69533 R13 2.80916 0.00031 0.00000 0.00087 0.00087 2.81003 R14 2.53277 -0.00019 0.00000 -0.00059 -0.00059 2.53218 R15 2.53490 -0.00017 0.00000 -0.00009 -0.00009 2.53481 R16 2.04100 -0.00003 0.00000 -0.00002 -0.00002 2.04098 R17 2.04018 -0.00003 0.00000 -0.00004 -0.00004 2.04014 R18 2.04371 -0.00001 0.00000 0.00013 0.00013 2.04385 R19 2.04206 0.00000 0.00000 0.00003 0.00003 2.04209 A1 2.08881 0.00009 0.00000 0.00041 0.00040 2.08921 A2 2.10366 -0.00004 0.00000 -0.00048 -0.00048 2.10318 A3 2.08319 -0.00005 0.00000 0.00038 0.00038 2.08357 A4 2.10306 0.00010 0.00000 -0.00053 -0.00053 2.10253 A5 2.08589 0.00003 0.00000 0.00157 0.00156 2.08744 A6 2.03002 0.00003 0.00000 -0.00088 -0.00088 2.02914 A7 2.11365 -0.00019 0.00000 -0.00232 -0.00232 2.11133 A8 1.67479 -0.00012 0.00000 -0.00038 -0.00039 1.67440 A9 2.08610 0.00024 0.00000 0.00017 0.00015 2.08625 A10 1.66574 0.00054 0.00000 0.00222 0.00222 1.66796 A11 2.04556 0.00010 0.00000 0.00034 0.00033 2.04589 A12 1.62773 -0.00094 0.00000 0.00448 0.00448 1.63221 A13 2.05938 0.00006 0.00000 -0.00074 -0.00075 2.05864 A14 2.10091 -0.00010 0.00000 0.00084 0.00084 2.10174 A15 2.11156 0.00003 0.00000 -0.00036 -0.00036 2.11120 A16 2.10420 -0.00363 0.00000 -0.00954 -0.00954 2.09466 A17 2.28367 0.00019 0.00000 -0.00231 -0.00231 2.28135 A18 2.01196 -0.00036 0.00000 -0.00201 -0.00202 2.00994 A19 2.10509 0.00035 0.00000 0.00170 0.00170 2.10679 A20 2.16607 0.00001 0.00000 0.00031 0.00031 2.16638 A21 2.01044 0.00035 0.00000 0.00096 0.00094 2.01139 A22 2.11803 -0.00003 0.00000 0.00079 0.00079 2.11882 A23 2.15457 -0.00032 0.00000 -0.00175 -0.00174 2.15283 A24 2.15190 0.00001 0.00000 0.00000 0.00000 2.15190 A25 2.15904 -0.00004 0.00000 -0.00020 -0.00020 2.15884 A26 1.97221 0.00003 0.00000 0.00019 0.00019 1.97241 A27 2.15451 -0.00005 0.00000 -0.00048 -0.00048 2.15403 A28 2.15542 0.00002 0.00000 0.00017 0.00017 2.15560 A29 1.97325 0.00003 0.00000 0.00031 0.00031 1.97356 D1 -3.03583 0.00005 0.00000 -0.00399 -0.00398 -3.03981 D2 0.49684 -0.00042 0.00000 -0.00424 -0.00424 0.49260 D3 -0.02663 0.00002 0.00000 -0.00123 -0.00123 -0.02786 D4 -2.77715 -0.00045 0.00000 -0.00148 -0.00149 -2.77864 D5 0.02245 -0.00016 0.00000 0.00087 0.00087 0.02332 D6 3.00445 -0.00024 0.00000 -0.00104 -0.00105 3.00341 D7 -2.98830 -0.00014 0.00000 -0.00178 -0.00178 -2.99009 D8 -0.00630 -0.00021 0.00000 -0.00370 -0.00370 -0.01000 D9 -0.48871 0.00053 0.00000 0.00973 0.00974 -0.47897 D10 2.63536 0.00040 0.00000 0.00973 0.00974 2.64510 D11 3.02803 0.00006 0.00000 0.00944 0.00944 3.03748 D12 -0.13108 -0.00007 0.00000 0.00944 0.00945 -0.12164 D13 2.91240 -0.00017 0.00000 0.00327 0.00327 2.91567 D14 -0.06858 -0.00008 0.00000 0.00509 0.00508 -0.06349 D15 1.16643 -0.00069 0.00000 0.00137 0.00137 1.16780 D16 -1.81455 -0.00060 0.00000 0.00319 0.00319 -1.81137 D17 -0.52955 0.00042 0.00000 -0.00364 -0.00365 -0.53320 D18 2.77265 0.00051 0.00000 -0.00183 -0.00183 2.77082 D19 -1.11028 -0.00021 0.00000 -0.00973 -0.00972 -1.12001 D20 3.04153 -0.00010 0.00000 -0.00770 -0.00769 3.03384 D21 0.98668 -0.00013 0.00000 -0.00891 -0.00892 0.97776 D22 0.50254 -0.00033 0.00000 0.00903 0.00903 0.51157 D23 -2.62686 -0.00039 0.00000 0.00944 0.00944 -2.61742 D24 -2.92789 0.00019 0.00000 0.00193 0.00192 -2.92597 D25 0.22590 0.00013 0.00000 0.00233 0.00233 0.22823 D26 -1.22062 0.00031 0.00000 0.00684 0.00684 -1.21378 D27 1.93317 0.00026 0.00000 0.00725 0.00725 1.94042 D28 -1.85452 0.00035 0.00000 0.00993 0.00993 -1.84460 D29 0.00087 -0.00016 0.00000 -0.01152 -0.01152 -0.01065 D30 -3.12279 -0.00002 0.00000 -0.01155 -0.01155 -3.13434 D31 3.12978 -0.00010 0.00000 -0.01193 -0.01193 3.11785 D32 0.00612 0.00003 0.00000 -0.01196 -0.01196 -0.00584 D33 3.12220 0.00002 0.00000 -0.00019 -0.00019 3.12200 D34 -0.02160 0.00002 0.00000 -0.00017 -0.00017 -0.02177 D35 -0.00607 -0.00003 0.00000 0.00027 0.00027 -0.00580 D36 3.13331 -0.00003 0.00000 0.00029 0.00030 3.13360 D37 0.02133 0.00007 0.00000 -0.00009 -0.00009 0.02124 D38 -3.13002 0.00011 0.00000 -0.00087 -0.00087 -3.13088 D39 -3.13927 -0.00007 0.00000 -0.00005 -0.00005 -3.13932 D40 -0.00743 -0.00002 0.00000 -0.00083 -0.00083 -0.00826 Item Value Threshold Converged? Maximum Force 0.003633 0.000450 NO RMS Force 0.000533 0.000300 NO Maximum Displacement 0.059805 0.001800 NO RMS Displacement 0.011718 0.001200 NO Predicted change in Energy=-1.750956D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511472 1.529620 -0.012333 2 6 0 1.385448 0.152866 -0.126604 3 6 0 2.587468 1.562760 -2.159531 4 6 0 2.138809 2.261600 -1.041346 5 1 0 1.025589 2.063988 0.804612 6 1 0 2.131155 3.345907 -1.027122 7 1 0 2.886143 2.088883 -3.068289 8 1 0 0.820430 -0.413969 0.613994 9 8 0 0.847607 1.067101 -2.794867 10 8 0 -0.341672 -1.196173 -2.162072 11 16 0 -0.004834 0.178928 -1.988900 12 6 0 3.035915 0.151966 -2.011373 13 6 0 2.378067 -0.608824 -0.916106 14 6 0 2.663654 -1.888318 -0.632212 15 1 0 2.183836 -2.440696 0.162234 16 1 0 3.387433 -2.475513 -1.177076 17 6 0 3.978734 -0.354652 -2.817568 18 1 0 4.349552 -1.367490 -2.737443 19 1 0 4.445262 0.205341 -3.615386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387224 0.000000 3 C 2.401942 2.750536 0.000000 4 C 1.410041 2.418898 1.392843 0.000000 5 H 1.090427 2.156165 3.387749 2.164687 0.000000 6 H 2.170876 3.400371 2.161061 1.084427 2.494162 7 H 3.397258 3.828023 1.091720 2.167219 4.296702 8 H 2.155774 1.090428 3.836968 3.411296 2.493731 9 O 2.897781 2.871363 1.917405 2.483720 3.739212 10 O 3.935158 2.990983 4.023876 4.400569 4.615113 11 S 2.833791 2.324158 2.943491 3.135378 3.524051 12 C 2.866708 2.505273 1.487749 2.489238 3.953101 13 C 2.478050 1.479451 2.511122 2.883100 3.454561 14 C 3.659791 2.460870 3.774712 4.202936 4.513141 15 H 4.030627 2.728995 4.645555 4.854094 4.695356 16 H 4.573505 3.466960 4.232353 4.900788 5.487483 17 C 4.184161 3.771471 2.458679 3.658560 5.262231 18 H 4.886119 4.232478 3.467750 4.575415 5.947262 19 H 4.831441 4.640777 2.722774 4.021642 5.889407 6 7 8 9 10 6 H 0.000000 7 H 2.513261 0.000000 8 H 4.306731 4.908222 0.000000 9 O 3.156798 2.296612 3.716805 0.000000 10 O 5.294665 4.693784 3.109480 2.633861 0.000000 11 S 3.939191 3.629154 2.794216 1.471425 1.426306 12 C 3.462456 2.211594 3.481552 2.498004 3.639819 13 C 3.963986 3.488217 2.192124 2.946315 3.048670 14 C 5.276042 4.669272 2.669122 4.087738 3.442604 15 H 5.907802 5.607727 2.484067 4.778556 3.650950 16 H 5.957319 4.966054 3.747986 4.649525 4.063638 17 C 4.507037 2.688397 4.664120 3.438873 4.450139 18 H 5.482936 3.767962 4.959439 4.265460 4.729480 19 H 4.681597 2.505573 5.604516 3.789327 5.195296 11 12 13 14 15 11 S 0.000000 12 C 3.040952 0.000000 13 C 2.729406 1.487002 0.000000 14 C 3.637986 2.490667 1.341365 0.000000 15 H 4.034859 3.488912 2.134549 1.080042 0.000000 16 H 4.383217 2.779076 2.138096 1.079598 1.801002 17 C 4.103683 1.339970 2.498459 2.976130 4.056163 18 H 4.681068 2.135782 2.789193 2.746909 3.774947 19 H 4.738091 2.135876 3.496036 4.056705 5.136728 16 17 18 19 16 H 0.000000 17 C 2.745706 0.000000 18 H 2.141993 1.081557 0.000000 19 H 3.775094 1.080626 1.803812 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221177 -1.279396 1.587164 2 6 0 0.271255 0.100660 1.455528 3 6 0 -0.899313 -1.394617 -0.534287 4 6 0 -0.389235 -2.055569 0.580601 5 1 0 0.752935 -1.777685 2.398319 6 1 0 -0.323641 -3.137711 0.606069 7 1 0 -1.189861 -1.946436 -1.430351 8 1 0 0.821776 0.705246 2.176939 9 8 0 0.797089 -0.815106 -1.214603 10 8 0 1.878249 1.515185 -0.633173 11 16 0 1.618938 0.126319 -0.437831 12 6 0 -1.418686 -0.007880 -0.390742 13 6 0 -0.777864 0.799452 0.681050 14 6 0 -1.124633 2.065291 0.957931 15 1 0 -0.657197 2.651568 1.735283 16 1 0 -1.890610 2.606939 0.423677 17 6 0 -2.404904 0.438653 -1.180363 18 1 0 -2.827148 1.431327 -1.102419 19 1 0 -2.858743 -0.154562 -1.961311 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954356 1.1019453 0.9370222 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 349.5782846335 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\yts15\Desktop\Transition States\TS comp EX3extension-20171120T181434Z-001\TS comp EX3extension\ytsTSoptts EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.000140 -0.006740 -0.002375 Ang= -0.82 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) = 0.953602104369E-02 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075720 0.000239153 -0.000038606 2 6 -0.000100781 -0.000122923 -0.000120093 3 6 0.000001290 -0.000111474 -0.000174008 4 6 -0.000159226 0.000013688 0.000180649 5 1 0.000013280 0.000001524 0.000006126 6 1 -0.000001114 0.000006409 0.000001113 7 1 0.000023717 0.000000641 0.000000669 8 1 0.000045833 0.000000452 0.000062249 9 8 0.000248561 0.000162641 -0.000011702 10 8 -0.000024405 -0.000058527 -0.000039436 11 16 -0.000230627 -0.000114148 0.000091555 12 6 0.000018211 0.000010238 0.000020191 13 6 0.000146374 -0.000015831 0.000070235 14 6 -0.000042298 -0.000004513 -0.000037113 15 1 0.000004951 0.000002314 0.000001235 16 1 -0.000005455 -0.000002198 -0.000006323 17 6 -0.000010863 -0.000003318 -0.000005416 18 1 -0.000005059 -0.000005342 -0.000002165 19 1 0.000001891 0.000001214 0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248561 RMS 0.000084946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000438912 RMS 0.000066929 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06614 0.00094 0.01054 0.01218 0.01237 Eigenvalues --- 0.01649 0.01805 0.01928 0.01954 0.02072 Eigenvalues --- 0.02455 0.02874 0.04035 0.04340 0.04458 Eigenvalues --- 0.04751 0.06762 0.07744 0.08258 0.08539 Eigenvalues --- 0.08599 0.10175 0.10456 0.10685 0.10809 Eigenvalues --- 0.10925 0.13872 0.14397 0.14879 0.15882 Eigenvalues --- 0.17952 0.18862 0.26018 0.26327 0.26850 Eigenvalues --- 0.26902 0.27172 0.27912 0.27943 0.28033 Eigenvalues --- 0.28397 0.36861 0.37513 0.39114 0.45644 Eigenvalues --- 0.50419 0.57293 0.60004 0.71824 0.75604 Eigenvalues --- 0.77170 Eigenvectors required to have negative eigenvalues: R8 R11 D9 D17 D2 1 -0.77400 0.19293 -0.18035 -0.17946 0.17825 D22 D4 R2 D18 R6 1 0.16292 0.15616 -0.14844 -0.14288 0.14103 RFO step: Lambda0=2.377412459D-07 Lambda=-2.54129187D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00765752 RMS(Int)= 0.00001282 Iteration 2 RMS(Cart)= 0.00002270 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62147 0.00016 0.00000 -0.00008 -0.00008 2.62139 R2 2.66459 -0.00014 0.00000 0.00006 0.00006 2.66465 R3 2.06061 0.00000 0.00000 -0.00001 -0.00001 2.06060 R4 2.06061 0.00002 0.00000 0.00002 0.00002 2.06063 R5 2.79576 0.00005 0.00000 -0.00019 -0.00019 2.79557 R6 2.63209 0.00016 0.00000 0.00000 0.00000 2.63209 R7 2.06305 0.00001 0.00000 -0.00006 -0.00006 2.06300 R8 3.62337 0.00000 0.00000 0.00117 0.00117 3.62454 R9 2.81144 0.00000 0.00000 -0.00014 -0.00014 2.81130 R10 2.04927 0.00001 0.00000 0.00001 0.00001 2.04928 R11 2.78059 0.00028 0.00000 0.00011 0.00011 2.78070 R12 2.69533 0.00007 0.00000 -0.00009 -0.00009 2.69524 R13 2.81003 -0.00002 0.00000 -0.00007 -0.00007 2.80996 R14 2.53218 0.00000 0.00000 -0.00001 -0.00001 2.53216 R15 2.53481 -0.00001 0.00000 0.00005 0.00005 2.53486 R16 2.04098 0.00000 0.00000 -0.00001 -0.00001 2.04098 R17 2.04014 0.00000 0.00000 0.00001 0.00001 2.04015 R18 2.04385 0.00000 0.00000 -0.00001 -0.00001 2.04384 R19 2.04209 0.00000 0.00000 -0.00002 -0.00002 2.04207 A1 2.08921 -0.00003 0.00000 0.00029 0.00029 2.08950 A2 2.10318 0.00002 0.00000 -0.00011 -0.00011 2.10307 A3 2.08357 0.00001 0.00000 -0.00012 -0.00012 2.08345 A4 2.10253 -0.00002 0.00000 -0.00061 -0.00061 2.10192 A5 2.08744 0.00002 0.00000 0.00135 0.00134 2.08878 A6 2.02914 -0.00001 0.00000 -0.00023 -0.00023 2.02891 A7 2.11133 -0.00001 0.00000 0.00038 0.00039 2.11172 A8 1.67440 0.00001 0.00000 -0.00147 -0.00147 1.67293 A9 2.08625 0.00001 0.00000 -0.00037 -0.00037 2.08588 A10 1.66796 -0.00005 0.00000 -0.00019 -0.00019 1.66777 A11 2.04589 0.00000 0.00000 0.00002 0.00002 2.04591 A12 1.63221 0.00007 0.00000 0.00161 0.00161 1.63382 A13 2.05864 0.00001 0.00000 0.00004 0.00004 2.05868 A14 2.10174 0.00000 0.00000 0.00000 0.00000 2.10175 A15 2.11120 -0.00001 0.00000 0.00005 0.00005 2.11125 A16 2.09466 0.00044 0.00000 0.00287 0.00287 2.09753 A17 2.28135 -0.00006 0.00000 -0.00001 -0.00001 2.28134 A18 2.00994 0.00000 0.00000 0.00021 0.00020 2.01014 A19 2.10679 0.00001 0.00000 -0.00011 -0.00010 2.10669 A20 2.16638 -0.00001 0.00000 -0.00012 -0.00012 2.16626 A21 2.01139 -0.00001 0.00000 0.00011 0.00009 2.01148 A22 2.11882 0.00001 0.00000 0.00021 0.00021 2.11903 A23 2.15283 0.00000 0.00000 -0.00027 -0.00027 2.15257 A24 2.15190 0.00000 0.00000 0.00006 0.00006 2.15196 A25 2.15884 0.00000 0.00000 -0.00003 -0.00003 2.15881 A26 1.97241 0.00000 0.00000 -0.00003 -0.00003 1.97237 A27 2.15403 0.00000 0.00000 -0.00004 -0.00004 2.15398 A28 2.15560 0.00000 0.00000 0.00004 0.00004 2.15563 A29 1.97356 0.00000 0.00000 0.00001 0.00001 1.97357 D1 -3.03981 -0.00003 0.00000 -0.00131 -0.00131 -3.04112 D2 0.49260 0.00001 0.00000 -0.00272 -0.00272 0.48988 D3 -0.02786 -0.00002 0.00000 -0.00077 -0.00078 -0.02864 D4 -2.77864 0.00002 0.00000 -0.00219 -0.00219 -2.78083 D5 0.02332 0.00000 0.00000 -0.00205 -0.00205 0.02127 D6 3.00341 0.00002 0.00000 -0.00143 -0.00143 3.00198 D7 -2.99009 -0.00002 0.00000 -0.00258 -0.00258 -2.99266 D8 -0.01000 0.00001 0.00000 -0.00195 -0.00196 -0.01196 D9 -0.47897 -0.00001 0.00000 0.00878 0.00878 -0.47019 D10 2.64510 0.00001 0.00000 0.01132 0.01132 2.65642 D11 3.03748 0.00003 0.00000 0.00752 0.00752 3.04500 D12 -0.12164 0.00005 0.00000 0.01006 0.01006 -0.11157 D13 2.91567 0.00003 0.00000 0.00090 0.00090 2.91657 D14 -0.06349 0.00000 0.00000 0.00028 0.00028 -0.06321 D15 1.16780 0.00008 0.00000 0.00197 0.00197 1.16977 D16 -1.81137 0.00006 0.00000 0.00135 0.00135 -1.81002 D17 -0.53320 0.00000 0.00000 0.00103 0.00103 -0.53217 D18 2.77082 -0.00003 0.00000 0.00041 0.00041 2.77123 D19 -1.12001 -0.00004 0.00000 -0.00030 -0.00029 -1.12030 D20 3.03384 -0.00002 0.00000 -0.00039 -0.00039 3.03345 D21 0.97776 -0.00003 0.00000 -0.00061 -0.00062 0.97715 D22 0.51157 0.00000 0.00000 0.00517 0.00517 0.51674 D23 -2.61742 0.00000 0.00000 0.00680 0.00680 -2.61061 D24 -2.92597 -0.00003 0.00000 0.00536 0.00536 -2.92061 D25 0.22823 -0.00003 0.00000 0.00699 0.00699 0.23522 D26 -1.21378 -0.00005 0.00000 0.00600 0.00600 -1.20778 D27 1.94042 -0.00005 0.00000 0.00763 0.00763 1.94806 D28 -1.84460 -0.00005 0.00000 -0.00174 -0.00174 -1.84633 D29 -0.01065 0.00000 0.00000 -0.00955 -0.00955 -0.02020 D30 -3.13434 -0.00002 0.00000 -0.01215 -0.01215 3.13669 D31 3.11785 0.00000 0.00000 -0.01125 -0.01125 3.10660 D32 -0.00584 -0.00002 0.00000 -0.01385 -0.01385 -0.01969 D33 3.12200 0.00000 0.00000 -0.00146 -0.00146 3.12054 D34 -0.02177 0.00000 0.00000 -0.00144 -0.00144 -0.02322 D35 -0.00580 0.00001 0.00000 0.00032 0.00032 -0.00548 D36 3.13360 0.00000 0.00000 0.00034 0.00034 3.13394 D37 0.02124 -0.00001 0.00000 -0.00218 -0.00218 0.01906 D38 -3.13088 -0.00002 0.00000 -0.00224 -0.00224 -3.13312 D39 -3.13932 0.00001 0.00000 0.00057 0.00057 -3.13875 D40 -0.00826 0.00000 0.00000 0.00051 0.00051 -0.00775 Item Value Threshold Converged? Maximum Force 0.000439 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.021537 0.001800 NO RMS Displacement 0.007658 0.001200 NO Predicted change in Energy=-1.151867D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.514295 1.531562 -0.012438 2 6 0 1.390105 0.154399 -0.123223 3 6 0 2.585675 1.562005 -2.162048 4 6 0 2.137110 2.262590 -1.044916 5 1 0 1.030554 2.066821 0.805186 6 1 0 2.126490 3.346911 -1.033513 7 1 0 2.881601 2.086154 -3.072808 8 1 0 0.829261 -0.411258 0.621451 9 8 0 0.844189 1.063243 -2.792345 10 8 0 -0.347322 -1.198527 -2.158369 11 16 0 -0.008491 0.176063 -1.985431 12 6 0 3.037631 0.152769 -2.010505 13 6 0 2.378398 -0.608698 -0.916594 14 6 0 2.657410 -1.891085 -0.639167 15 1 0 2.176400 -2.444390 0.153906 16 1 0 3.376526 -2.479879 -1.188473 17 6 0 3.985984 -0.351514 -2.811647 18 1 0 4.360435 -1.362729 -2.728053 19 1 0 4.453814 0.208888 -3.608400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387182 0.000000 3 C 2.402000 2.750918 0.000000 4 C 1.410075 2.419091 1.392844 0.000000 5 H 1.090420 2.156055 3.387878 2.164640 0.000000 6 H 2.170914 3.400444 2.161094 1.084432 2.494097 7 H 3.397493 3.828353 1.091690 2.167428 4.297160 8 H 2.155374 1.090437 3.837528 3.411262 2.493020 9 O 2.897628 2.871974 1.918023 2.482657 3.739536 10 O 3.940054 2.998481 4.027782 4.403580 4.619924 11 S 2.837068 2.329026 2.946477 3.137159 3.527340 12 C 2.865989 2.505230 1.487675 2.488904 3.952223 13 C 2.478888 1.479350 2.511190 2.884265 3.455374 14 C 3.662515 2.460949 3.774672 4.205754 4.516397 15 H 4.034135 2.729242 4.645681 4.857404 4.699803 16 H 4.576312 3.466995 4.232036 4.903853 5.490969 17 C 4.182199 3.771228 2.458536 3.656940 5.259694 18 H 4.883851 4.231983 3.467594 4.573737 5.944215 19 H 4.829201 4.640662 2.722647 4.019485 5.886456 6 7 8 9 10 6 H 0.000000 7 H 2.513648 0.000000 8 H 4.306453 4.908840 0.000000 9 O 3.154826 2.296967 3.718653 0.000000 10 O 5.295853 4.695878 3.119542 2.633862 0.000000 11 S 3.939362 3.630905 2.800465 1.471483 1.426258 12 C 3.462258 2.211517 3.481697 2.500285 3.647708 13 C 3.965346 3.487793 2.191891 2.944084 3.052778 14 C 5.279582 4.668115 2.668553 4.080687 3.437445 15 H 5.911989 5.606676 2.483346 4.770605 3.642522 16 H 5.961383 4.964305 3.747476 4.640997 4.055812 17 C 4.505310 2.688882 4.664185 3.445691 4.463378 18 H 5.481121 3.768368 4.959200 4.272407 4.744943 19 H 4.679067 2.506559 5.604783 3.798060 5.209061 11 12 13 14 15 11 S 0.000000 12 C 3.046314 0.000000 13 C 2.730476 1.486964 0.000000 14 C 3.632156 2.490477 1.341391 0.000000 15 H 4.027068 3.488786 2.134604 1.080038 0.000000 16 H 4.375787 2.778745 2.138106 1.079603 1.800984 17 C 4.113003 1.339964 2.498340 2.975745 4.055765 18 H 4.691149 2.135748 2.788982 2.746434 3.774346 19 H 4.748396 2.135882 3.495943 4.056266 5.136287 16 17 18 19 16 H 0.000000 17 C 2.745191 0.000000 18 H 2.141590 1.081554 0.000000 19 H 3.774396 1.080616 1.803804 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206240 -1.286038 1.584719 2 6 0 0.268310 0.093948 1.457996 3 6 0 -0.913095 -1.384870 -0.538232 4 6 0 -0.408596 -2.053856 0.574402 5 1 0 0.731701 -1.791483 2.395541 6 1 0 -0.350981 -3.136545 0.595784 7 1 0 -1.207492 -1.930723 -1.436655 8 1 0 0.821610 0.690888 2.183650 9 8 0 0.789965 -0.818531 -1.214736 10 8 0 1.897455 1.498748 -0.630859 11 16 0 1.622352 0.112781 -0.436886 12 6 0 -1.421688 0.005203 -0.389220 13 6 0 -0.770344 0.805634 0.681351 14 6 0 -1.097774 2.077714 0.953261 15 1 0 -0.622540 2.659397 1.729328 16 1 0 -1.854323 2.629359 0.415800 17 6 0 -2.409478 0.459958 -1.172146 18 1 0 -2.825101 1.455010 -1.089159 19 1 0 -2.871327 -0.128289 -1.952140 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2966364 1.1005646 0.9348543 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 349.5103284265 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\yts15\Desktop\Transition States\TS comp EX3extension-20171120T181434Z-001\TS comp EX3extension\ytsTSoptts EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000723 -0.000147 0.004901 Ang= -0.57 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) = 0.953648700471E-02 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066922 -0.000237957 0.000046999 2 6 0.000056602 0.000075709 0.000057629 3 6 0.000058854 0.000101716 0.000168813 4 6 0.000095404 -0.000008254 -0.000181899 5 1 -0.000016709 -0.000000455 -0.000008771 6 1 -0.000007820 -0.000003038 -0.000003018 7 1 0.000006834 0.000005409 0.000010434 8 1 -0.000025385 0.000005552 -0.000043230 9 8 -0.000252386 -0.000171374 -0.000013432 10 8 0.000038934 0.000070659 0.000051322 11 16 0.000225358 0.000113266 -0.000069415 12 6 -0.000010085 0.000010640 0.000018880 13 6 -0.000085888 0.000064007 -0.000013474 14 6 0.000001232 -0.000016337 0.000019977 15 1 0.000001197 -0.000000187 0.000000630 16 1 0.000006203 -0.000000149 0.000006146 17 6 -0.000030772 -0.000010695 -0.000048348 18 1 0.000004695 0.000002370 -0.000000268 19 1 0.000000656 -0.000000883 0.000001025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252386 RMS 0.000078419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000548732 RMS 0.000077988 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06516 0.00095 0.01029 0.01101 0.01335 Eigenvalues --- 0.01620 0.01799 0.01922 0.01954 0.02068 Eigenvalues --- 0.02452 0.02870 0.04048 0.04282 0.04459 Eigenvalues --- 0.04682 0.06767 0.07747 0.08286 0.08539 Eigenvalues --- 0.08599 0.10178 0.10458 0.10685 0.10809 Eigenvalues --- 0.10926 0.13880 0.14396 0.14880 0.15902 Eigenvalues --- 0.17957 0.18925 0.26019 0.26337 0.26850 Eigenvalues --- 0.26903 0.27186 0.27932 0.27972 0.28036 Eigenvalues --- 0.28491 0.36862 0.37513 0.39116 0.45649 Eigenvalues --- 0.50461 0.57295 0.60272 0.72130 0.75610 Eigenvalues --- 0.77188 Eigenvectors required to have negative eigenvalues: R8 D9 R11 D2 D17 1 0.76875 0.19315 -0.18969 -0.18630 0.18169 D4 D22 D10 R2 D18 1 -0.16088 -0.16009 0.14876 0.14713 0.14386 RFO step: Lambda0=1.462455751D-07 Lambda=-2.43560089D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00765913 RMS(Int)= 0.00001201 Iteration 2 RMS(Cart)= 0.00002136 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62139 -0.00014 0.00000 0.00013 0.00014 2.62153 R2 2.66465 0.00015 0.00000 -0.00017 -0.00017 2.66448 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.06063 -0.00002 0.00000 0.00000 0.00000 2.06063 R5 2.79557 -0.00007 0.00000 0.00011 0.00011 2.79567 R6 2.63209 -0.00014 0.00000 0.00010 0.00011 2.63220 R7 2.06300 0.00000 0.00000 0.00007 0.00007 2.06306 R8 3.62454 0.00000 0.00000 -0.00096 -0.00096 3.62357 R9 2.81130 -0.00001 0.00000 0.00003 0.00003 2.81133 R10 2.04928 0.00000 0.00000 0.00002 0.00002 2.04930 R11 2.78070 -0.00027 0.00000 0.00019 0.00019 2.78089 R12 2.69524 -0.00008 0.00000 0.00012 0.00012 2.69536 R13 2.80996 0.00002 0.00000 0.00001 0.00001 2.80997 R14 2.53216 0.00001 0.00000 0.00005 0.00005 2.53221 R15 2.53486 0.00002 0.00000 -0.00003 -0.00003 2.53483 R16 2.04098 0.00000 0.00000 -0.00001 -0.00001 2.04096 R17 2.04015 0.00000 0.00000 -0.00001 -0.00001 2.04015 R18 2.04384 0.00000 0.00000 0.00002 0.00002 2.04386 R19 2.04207 0.00000 0.00000 0.00002 0.00002 2.04209 A1 2.08950 0.00003 0.00000 -0.00022 -0.00023 2.08927 A2 2.10307 -0.00002 0.00000 0.00008 0.00008 2.10315 A3 2.08345 -0.00001 0.00000 0.00012 0.00012 2.08358 A4 2.10192 0.00001 0.00000 0.00029 0.00029 2.10221 A5 2.08878 -0.00001 0.00000 -0.00087 -0.00088 2.08790 A6 2.02891 0.00001 0.00000 0.00011 0.00011 2.02903 A7 2.11172 0.00002 0.00000 -0.00055 -0.00055 2.11117 A8 1.67293 -0.00004 0.00000 0.00030 0.00030 1.67324 A9 2.08588 0.00001 0.00000 0.00086 0.00085 2.08673 A10 1.66777 0.00009 0.00000 0.00122 0.00122 1.66898 A11 2.04591 -0.00001 0.00000 -0.00025 -0.00024 2.04567 A12 1.63382 -0.00009 0.00000 -0.00176 -0.00176 1.63206 A13 2.05868 -0.00003 0.00000 0.00007 0.00007 2.05874 A14 2.10175 0.00001 0.00000 0.00000 0.00000 2.10175 A15 2.11125 0.00002 0.00000 -0.00013 -0.00013 2.11112 A16 2.09753 -0.00055 0.00000 -0.00145 -0.00145 2.09608 A17 2.28134 0.00006 0.00000 -0.00039 -0.00039 2.28095 A18 2.01014 0.00000 0.00000 -0.00005 -0.00007 2.01008 A19 2.10669 -0.00002 0.00000 0.00009 0.00009 2.10678 A20 2.16626 0.00002 0.00000 0.00000 0.00001 2.16627 A21 2.01148 0.00001 0.00000 -0.00003 -0.00004 2.01144 A22 2.11903 -0.00003 0.00000 -0.00021 -0.00021 2.11883 A23 2.15257 0.00001 0.00000 0.00022 0.00023 2.15279 A24 2.15196 0.00000 0.00000 -0.00003 -0.00003 2.15193 A25 2.15881 0.00000 0.00000 0.00002 0.00002 2.15883 A26 1.97237 0.00000 0.00000 0.00001 0.00001 1.97238 A27 2.15398 0.00000 0.00000 0.00001 0.00001 2.15400 A28 2.15563 0.00000 0.00000 -0.00002 -0.00002 2.15561 A29 1.97357 0.00000 0.00000 0.00001 0.00001 1.97358 D1 -3.04112 0.00003 0.00000 0.00021 0.00021 -3.04091 D2 0.48988 -0.00001 0.00000 0.00158 0.00158 0.49145 D3 -0.02864 0.00001 0.00000 0.00001 0.00001 -0.02863 D4 -2.78083 -0.00003 0.00000 0.00138 0.00138 -2.77945 D5 0.02127 -0.00001 0.00000 0.00172 0.00172 0.02299 D6 3.00198 -0.00003 0.00000 0.00132 0.00133 3.00330 D7 -2.99266 0.00002 0.00000 0.00192 0.00192 -2.99075 D8 -0.01196 -0.00001 0.00000 0.00153 0.00153 -0.01043 D9 -0.47019 0.00001 0.00000 -0.00751 -0.00751 -0.47770 D10 2.65642 0.00001 0.00000 -0.00869 -0.00869 2.64773 D11 3.04500 -0.00003 0.00000 -0.00625 -0.00625 3.03875 D12 -0.11157 -0.00002 0.00000 -0.00743 -0.00743 -0.11900 D13 2.91657 -0.00002 0.00000 0.00042 0.00042 2.91700 D14 -0.06321 0.00000 0.00000 0.00080 0.00080 -0.06241 D15 1.16977 -0.00010 0.00000 -0.00109 -0.00109 1.16867 D16 -1.81002 -0.00008 0.00000 -0.00071 -0.00071 -1.81073 D17 -0.53217 0.00003 0.00000 0.00062 0.00062 -0.53155 D18 2.77123 0.00005 0.00000 0.00100 0.00100 2.77223 D19 -1.12030 0.00006 0.00000 -0.00126 -0.00126 -1.12156 D20 3.03345 0.00004 0.00000 -0.00098 -0.00098 3.03247 D21 0.97715 0.00006 0.00000 -0.00063 -0.00063 0.97652 D22 0.51674 -0.00003 0.00000 -0.00659 -0.00659 0.51015 D23 -2.61061 -0.00005 0.00000 -0.00937 -0.00937 -2.61998 D24 -2.92061 0.00003 0.00000 -0.00646 -0.00646 -2.92707 D25 0.23522 0.00000 0.00000 -0.00924 -0.00924 0.22598 D26 -1.20778 0.00007 0.00000 -0.00605 -0.00604 -1.21382 D27 1.94806 0.00005 0.00000 -0.00882 -0.00882 1.93923 D28 -1.84633 0.00008 0.00000 0.00215 0.00215 -1.84418 D29 -0.02020 0.00002 0.00000 0.00953 0.00953 -0.01067 D30 3.13669 0.00001 0.00000 0.01074 0.01074 -3.13575 D31 3.10660 0.00004 0.00000 0.01242 0.01242 3.11902 D32 -0.01969 0.00004 0.00000 0.01363 0.01363 -0.00606 D33 3.12054 0.00001 0.00000 0.00226 0.00226 3.12280 D34 -0.02322 0.00001 0.00000 0.00232 0.00232 -0.02089 D35 -0.00548 -0.00002 0.00000 -0.00078 -0.00078 -0.00626 D36 3.13394 -0.00001 0.00000 -0.00072 -0.00072 3.13323 D37 0.01906 -0.00001 0.00000 0.00119 0.00119 0.02025 D38 -3.13312 0.00000 0.00000 0.00145 0.00145 -3.13167 D39 -3.13875 0.00000 0.00000 -0.00010 -0.00010 -3.13885 D40 -0.00775 0.00001 0.00000 0.00017 0.00017 -0.00758 Item Value Threshold Converged? Maximum Force 0.000549 0.000450 NO RMS Force 0.000078 0.000300 YES Maximum Displacement 0.022858 0.001800 NO RMS Displacement 0.007659 0.001200 NO Predicted change in Energy=-1.144687D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511234 1.530221 -0.012108 2 6 0 1.386540 0.153238 -0.125432 3 6 0 2.588193 1.562999 -2.158915 4 6 0 2.138115 2.262100 -1.041392 5 1 0 1.024872 2.064643 0.804509 6 1 0 2.129324 3.346422 -1.027944 7 1 0 2.887752 2.089074 -3.067417 8 1 0 0.822645 -0.413435 0.616159 9 8 0 0.848151 1.067127 -2.793909 10 8 0 -0.341424 -1.197087 -2.165396 11 16 0 -0.005088 0.177837 -1.989730 12 6 0 3.036493 0.152232 -2.010622 13 6 0 2.378906 -0.608452 -0.915168 14 6 0 2.663436 -1.888418 -0.632303 15 1 0 2.183541 -2.440916 0.161996 16 1 0 3.386510 -2.475856 -1.177845 17 6 0 3.978170 -0.355004 -2.817796 18 1 0 4.348339 -1.368120 -2.738076 19 1 0 4.444356 0.204720 -3.616000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387254 0.000000 3 C 2.402019 2.750718 0.000000 4 C 1.409984 2.418915 1.392900 0.000000 5 H 1.090421 2.156169 3.387846 2.164636 0.000000 6 H 2.170840 3.400395 2.161077 1.084441 2.494125 7 H 3.397356 3.828364 1.091726 2.167180 4.296827 8 H 2.155614 1.090436 3.837249 3.411220 2.493440 9 O 2.896990 2.871555 1.917513 2.482596 3.738299 10 O 3.937917 2.995111 4.025018 4.401985 4.618006 11 S 2.835342 2.326552 2.944895 3.136370 3.525426 12 C 2.866937 2.505252 1.487692 2.489585 3.953340 13 C 2.478365 1.479406 2.511156 2.883398 3.454871 14 C 3.660506 2.460841 3.774716 4.203584 4.513980 15 H 4.031407 2.729004 4.645612 4.854747 4.696319 16 H 4.574304 3.466928 4.232276 4.901565 5.488461 17 C 4.184702 3.771429 2.458637 3.659323 5.262866 18 H 4.886763 4.232339 3.467708 4.576278 5.948042 19 H 4.831997 4.640792 2.722748 4.022457 5.890084 6 7 8 9 10 6 H 0.000000 7 H 2.513083 0.000000 8 H 4.306624 4.908761 0.000000 9 O 3.155190 2.297641 3.717697 0.000000 10 O 5.295457 4.694684 3.115479 2.633777 0.000000 11 S 3.939629 3.630806 2.797392 1.471583 1.426322 12 C 3.462869 2.211401 3.481533 2.497882 3.640733 13 C 3.964346 3.488229 2.192017 2.946259 3.051189 14 C 5.276870 4.669104 2.668846 4.086936 3.443471 15 H 5.908654 5.607658 2.483744 4.777762 3.652303 16 H 5.958348 4.965664 3.747724 4.648404 4.063004 17 C 4.508033 2.687906 4.663989 3.438030 4.449001 18 H 5.484112 3.767488 4.959116 4.264372 4.727694 19 H 4.682702 2.504945 5.604469 3.788440 5.193554 11 12 13 14 15 11 S 0.000000 12 C 3.041760 0.000000 13 C 2.730634 1.486970 0.000000 14 C 3.637724 2.490619 1.341373 0.000000 15 H 4.034587 3.488870 2.134567 1.080030 0.000000 16 H 4.382258 2.779006 2.138099 1.079600 1.800981 17 C 4.103164 1.339990 2.498375 2.975947 4.055969 18 H 4.679993 2.135790 2.789043 2.746614 3.774607 19 H 4.737407 2.135901 3.495973 4.056519 5.136529 16 17 18 19 16 H 0.000000 17 C 2.745453 0.000000 18 H 2.141615 1.081566 0.000000 19 H 3.774801 1.080625 1.803828 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.218808 -1.283118 1.585492 2 6 0 0.269060 0.097285 1.457294 3 6 0 -0.900778 -1.393197 -0.536796 4 6 0 -0.390986 -2.056798 0.576719 5 1 0 0.749783 -1.783386 2.395934 6 1 0 -0.325371 -3.139012 0.599553 7 1 0 -1.191911 -1.943153 -1.433822 8 1 0 0.818412 0.699850 2.181296 9 8 0 0.797015 -0.813959 -1.214172 10 8 0 1.880095 1.515146 -0.631946 11 16 0 1.619768 0.126427 -0.436798 12 6 0 -1.418757 -0.006214 -0.391179 13 6 0 -0.778390 0.798485 0.682818 14 6 0 -1.123152 2.064699 0.960533 15 1 0 -0.655797 2.649271 1.739198 16 1 0 -1.887414 2.608314 0.425815 17 6 0 -2.402702 0.443348 -1.181950 18 1 0 -2.823409 1.436610 -1.103085 19 1 0 -2.856078 -0.147768 -1.964755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2948186 1.1017128 0.9368265 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 349.5538779415 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\yts15\Desktop\Transition States\TS comp EX3extension-20171120T181434Z-001\TS comp EX3extension\ytsTSoptts EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000097 0.000490 -0.004475 Ang= -0.52 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) = 0.953556898361E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006996 -0.000030598 0.000006190 2 6 -0.000038689 -0.000010300 -0.000032249 3 6 0.000018979 0.000013719 0.000017137 4 6 0.000004528 0.000005341 -0.000013837 5 1 0.000002495 -0.000001920 0.000001700 6 1 0.000005453 -0.000000178 0.000001416 7 1 -0.000017925 -0.000003366 -0.000006993 8 1 0.000008755 0.000005619 0.000002202 9 8 -0.000035137 -0.000023271 -0.000021548 10 8 0.000017201 0.000017178 0.000018398 11 16 0.000040815 0.000024252 0.000015704 12 6 -0.000006005 -0.000004288 -0.000009101 13 6 0.000005421 0.000009006 0.000018283 14 6 -0.000011206 -0.000006244 -0.000011124 15 1 0.000001744 0.000000547 0.000001351 16 1 -0.000000641 0.000000043 0.000000025 17 6 0.000011326 0.000003980 0.000012354 18 1 0.000000493 0.000000862 0.000000410 19 1 -0.000000613 -0.000000385 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040815 RMS 0.000014590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212344 RMS 0.000027513 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06653 0.00208 0.00755 0.01080 0.01290 Eigenvalues --- 0.01667 0.01799 0.01937 0.01950 0.02118 Eigenvalues --- 0.02447 0.02858 0.04121 0.04337 0.04463 Eigenvalues --- 0.04716 0.06801 0.07750 0.08349 0.08539 Eigenvalues --- 0.08601 0.10187 0.10457 0.10685 0.10810 Eigenvalues --- 0.10926 0.13899 0.14402 0.14880 0.15935 Eigenvalues --- 0.17962 0.19079 0.26020 0.26352 0.26851 Eigenvalues --- 0.26905 0.27205 0.27935 0.28010 0.28056 Eigenvalues --- 0.28774 0.36875 0.37522 0.39135 0.45657 Eigenvalues --- 0.50560 0.57289 0.60955 0.73080 0.75638 Eigenvalues --- 0.77291 Eigenvectors required to have negative eigenvalues: R8 R11 D9 D2 D17 1 -0.77790 0.19599 -0.18745 0.17765 -0.17451 D4 D22 R2 D10 R6 1 0.15619 0.15053 -0.15033 -0.14369 0.14304 RFO step: Lambda0=1.420701270D-08 Lambda=-4.40010584D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00240571 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62153 -0.00001 0.00000 0.00001 0.00001 2.62154 R2 2.66448 0.00003 0.00000 0.00004 0.00004 2.66452 R3 2.06060 0.00000 0.00000 0.00001 0.00001 2.06061 R4 2.06063 -0.00001 0.00000 0.00001 0.00001 2.06064 R5 2.79567 -0.00001 0.00000 -0.00001 -0.00001 2.79567 R6 2.63220 -0.00001 0.00000 -0.00004 -0.00004 2.63216 R7 2.06306 0.00000 0.00000 -0.00002 -0.00002 2.06304 R8 3.62357 -0.00003 0.00000 0.00065 0.00065 3.62422 R9 2.81133 0.00000 0.00000 -0.00001 -0.00001 2.81132 R10 2.04930 0.00000 0.00000 0.00000 0.00000 2.04929 R11 2.78089 -0.00004 0.00000 -0.00006 -0.00006 2.78083 R12 2.69536 -0.00002 0.00000 0.00000 0.00000 2.69536 R13 2.80997 0.00000 0.00000 -0.00001 -0.00001 2.80995 R14 2.53221 0.00000 0.00000 -0.00001 -0.00001 2.53221 R15 2.53483 0.00000 0.00000 0.00001 0.00001 2.53484 R16 2.04096 0.00000 0.00000 0.00001 0.00001 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.04386 0.00000 0.00000 -0.00001 -0.00001 2.04386 R19 2.04209 0.00000 0.00000 0.00000 0.00000 2.04208 A1 2.08927 0.00001 0.00000 0.00004 0.00004 2.08931 A2 2.10315 -0.00001 0.00000 -0.00004 -0.00004 2.10311 A3 2.08358 0.00000 0.00000 -0.00002 -0.00002 2.08356 A4 2.10221 0.00000 0.00000 -0.00019 -0.00019 2.10202 A5 2.08790 -0.00001 0.00000 0.00012 0.00012 2.08802 A6 2.02903 0.00000 0.00000 -0.00010 -0.00010 2.02893 A7 2.11117 0.00001 0.00000 0.00017 0.00017 2.11134 A8 1.67324 -0.00003 0.00000 -0.00013 -0.00013 1.67311 A9 2.08673 0.00000 0.00000 -0.00023 -0.00023 2.08650 A10 1.66898 0.00003 0.00000 -0.00027 -0.00027 1.66871 A11 2.04567 -0.00001 0.00000 0.00006 0.00006 2.04572 A12 1.63206 -0.00002 0.00000 0.00041 0.00041 1.63248 A13 2.05874 -0.00002 0.00000 -0.00006 -0.00006 2.05868 A14 2.10175 0.00001 0.00000 0.00002 0.00002 2.10177 A15 2.11112 0.00001 0.00000 0.00004 0.00004 2.11117 A16 2.09608 -0.00021 0.00000 -0.00035 -0.00035 2.09572 A17 2.28095 0.00002 0.00000 0.00007 0.00007 2.28102 A18 2.01008 0.00001 0.00000 0.00001 0.00001 2.01008 A19 2.10678 0.00000 0.00000 -0.00004 -0.00004 2.10674 A20 2.16627 0.00000 0.00000 0.00003 0.00003 2.16630 A21 2.01144 0.00000 0.00000 -0.00003 -0.00003 2.01141 A22 2.11883 0.00000 0.00000 0.00007 0.00007 2.11890 A23 2.15279 0.00000 0.00000 -0.00002 -0.00002 2.15277 A24 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A27 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A28 2.15561 0.00000 0.00000 0.00001 0.00001 2.15562 A29 1.97358 0.00000 0.00000 -0.00001 -0.00001 1.97357 D1 -3.04091 0.00000 0.00000 -0.00038 -0.00038 -3.04129 D2 0.49145 0.00001 0.00000 0.00013 0.00013 0.49159 D3 -0.02863 0.00000 0.00000 -0.00056 -0.00056 -0.02919 D4 -2.77945 0.00000 0.00000 -0.00005 -0.00005 -2.77950 D5 0.02299 -0.00001 0.00000 -0.00081 -0.00081 0.02218 D6 3.00330 -0.00001 0.00000 -0.00080 -0.00080 3.00250 D7 -2.99075 0.00000 0.00000 -0.00063 -0.00063 -2.99138 D8 -0.01043 -0.00001 0.00000 -0.00061 -0.00061 -0.01105 D9 -0.47770 -0.00001 0.00000 0.00162 0.00162 -0.47608 D10 2.64773 0.00000 0.00000 0.00269 0.00269 2.65041 D11 3.03875 0.00000 0.00000 0.00213 0.00213 3.04088 D12 -0.11900 0.00001 0.00000 0.00320 0.00320 -0.11581 D13 2.91700 -0.00002 0.00000 -0.00016 -0.00016 2.91683 D14 -0.06241 -0.00001 0.00000 -0.00018 -0.00018 -0.06258 D15 1.16867 -0.00004 0.00000 0.00020 0.00020 1.16887 D16 -1.81073 -0.00003 0.00000 0.00019 0.00019 -1.81054 D17 -0.53155 0.00000 0.00000 -0.00017 -0.00017 -0.53172 D18 2.77223 0.00001 0.00000 -0.00018 -0.00018 2.77205 D19 -1.12156 0.00003 0.00000 0.00097 0.00097 -1.12059 D20 3.03247 0.00002 0.00000 0.00087 0.00087 3.03334 D21 0.97652 0.00003 0.00000 0.00079 0.00079 0.97730 D22 0.51015 0.00000 0.00000 0.00191 0.00191 0.51206 D23 -2.61998 0.00000 0.00000 0.00222 0.00222 -2.61776 D24 -2.92707 0.00002 0.00000 0.00193 0.00193 -2.92514 D25 0.22598 0.00002 0.00000 0.00224 0.00224 0.22822 D26 -1.21382 0.00005 0.00000 0.00185 0.00185 -1.21197 D27 1.93923 0.00005 0.00000 0.00216 0.00216 1.94139 D28 -1.84418 0.00004 0.00000 0.00011 0.00011 -1.84407 D29 -0.01067 0.00001 0.00000 -0.00248 -0.00248 -0.01316 D30 -3.13575 0.00000 0.00000 -0.00357 -0.00357 -3.13932 D31 3.11902 0.00001 0.00000 -0.00281 -0.00281 3.11621 D32 -0.00606 0.00000 0.00000 -0.00390 -0.00390 -0.00996 D33 3.12280 0.00000 0.00000 -0.00045 -0.00045 3.12235 D34 -0.02089 0.00000 0.00000 -0.00038 -0.00038 -0.02128 D35 -0.00626 0.00000 0.00000 -0.00011 -0.00011 -0.00637 D36 3.13323 0.00000 0.00000 -0.00004 -0.00004 3.13319 D37 0.02025 -0.00001 0.00000 -0.00081 -0.00081 0.01944 D38 -3.13167 -0.00001 0.00000 -0.00073 -0.00073 -3.13241 D39 -3.13885 0.00000 0.00000 0.00035 0.00035 -3.13850 D40 -0.00758 0.00001 0.00000 0.00042 0.00042 -0.00716 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.008603 0.001800 NO RMS Displacement 0.002406 0.001200 NO Predicted change in Energy=-2.129021D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511854 1.530569 -0.012445 2 6 0 1.387114 0.153550 -0.125345 3 6 0 2.587664 1.562825 -2.159784 4 6 0 2.137738 2.262307 -1.042466 5 1 0 1.026075 2.065134 0.804432 6 1 0 2.128266 3.346628 -1.029621 7 1 0 2.886310 2.088360 -3.068882 8 1 0 0.824189 -0.412852 0.617198 9 8 0 0.847173 1.065826 -2.793701 10 8 0 -0.341449 -1.197694 -2.160844 11 16 0 -0.005384 0.177613 -1.987672 12 6 0 3.037056 0.152516 -2.010500 13 6 0 2.378774 -0.608446 -0.915665 14 6 0 2.661286 -1.889269 -0.634629 15 1 0 2.180673 -2.442084 0.159024 16 1 0 3.383326 -2.477112 -1.181107 17 6 0 3.980478 -0.353950 -2.816110 18 1 0 4.351789 -1.366564 -2.735371 19 1 0 4.447132 0.205966 -3.613902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387259 0.000000 3 C 2.401973 2.750695 0.000000 4 C 1.410005 2.418967 1.392877 0.000000 5 H 1.090426 2.156151 3.387839 2.164649 0.000000 6 H 2.170871 3.400407 2.161080 1.084439 2.494154 7 H 3.397363 3.828250 1.091713 2.167252 4.296927 8 H 2.155508 1.090442 3.837287 3.411212 2.493237 9 O 2.897097 2.871221 1.917855 2.482730 3.738608 10 O 3.936212 2.992832 4.024943 4.400993 4.616170 11 S 2.834435 2.325487 2.944882 3.135655 3.524555 12 C 2.866617 2.505219 1.487687 2.489393 3.952973 13 C 2.478455 1.479403 2.511152 2.883643 3.454933 14 C 3.661093 2.460893 3.774715 4.204285 4.514656 15 H 4.032207 2.729088 4.645623 4.855586 4.697304 16 H 4.574897 3.466970 4.232255 4.902326 5.489171 17 C 4.184024 3.771381 2.458602 3.658730 5.262014 18 H 4.885994 4.232291 3.467673 4.575658 5.947027 19 H 4.831245 4.640743 2.722710 4.021706 5.889127 6 7 8 9 10 6 H 0.000000 7 H 2.513256 0.000000 8 H 4.306544 4.908727 0.000000 9 O 3.155192 2.297691 3.717694 0.000000 10 O 5.294338 4.694797 3.113231 2.633790 0.000000 11 S 3.938651 3.630684 2.796818 1.471549 1.426323 12 C 3.462712 2.211423 3.481554 2.498625 3.641423 13 C 3.964637 3.488080 2.191954 2.945506 3.049147 14 C 5.277760 4.668807 2.668671 4.084750 3.438607 15 H 5.909722 5.607337 2.483497 4.775169 3.645736 16 H 5.959368 4.965306 3.747566 4.645959 4.058416 17 C 4.507384 2.688118 4.664036 3.440039 4.452003 18 H 5.483412 3.767673 4.959158 4.266410 4.731287 19 H 4.681816 2.505318 5.604540 3.791015 5.197321 11 12 13 14 15 11 S 0.000000 12 C 3.042629 0.000000 13 C 2.729707 1.486964 0.000000 14 C 3.635086 2.490604 1.341381 0.000000 15 H 4.031124 3.488864 2.134579 1.080036 0.000000 16 H 4.379665 2.778981 2.138106 1.079601 1.800986 17 C 4.105602 1.339985 2.498383 2.975959 4.055986 18 H 4.682787 2.135782 2.789061 2.746659 3.774653 19 H 4.740287 2.135901 3.495977 4.056516 5.136534 16 17 18 19 16 H 0.000000 17 C 2.745477 0.000000 18 H 2.141723 1.081562 0.000000 19 H 3.774797 1.080622 1.803818 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.218303 -1.282668 1.585383 2 6 0 0.271227 0.097556 1.456282 3 6 0 -0.904196 -1.391754 -0.535365 4 6 0 -0.393919 -2.055804 0.577632 5 1 0 0.749126 -1.783478 2.395596 6 1 0 -0.329829 -3.138101 0.600699 7 1 0 -1.197199 -1.941329 -1.431999 8 1 0 0.822182 0.699322 2.179739 9 8 0 0.793988 -0.815465 -1.215239 10 8 0 1.882096 1.511224 -0.632663 11 16 0 1.619485 0.122823 -0.438303 12 6 0 -1.420097 -0.004077 -0.389041 13 6 0 -0.775484 0.800560 0.682451 14 6 0 -1.115206 2.068667 0.957764 15 1 0 -0.644568 2.653312 1.734403 16 1 0 -1.878311 2.613828 0.422965 17 6 0 -2.406195 0.445970 -1.176840 18 1 0 -2.825801 1.439622 -1.097061 19 1 0 -2.862637 -0.145115 -1.957880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955566 1.1020370 0.9365671 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 349.5689263514 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\yts15\Desktop\Transition States\TS comp EX3extension-20171120T181434Z-001\TS comp EX3extension\ytsTSoptts EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000315 -0.000686 0.000994 Ang= 0.14 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) = 0.953546903207E-02 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018758 0.000063995 -0.000007071 2 6 0.000007990 -0.000013008 0.000017642 3 6 -0.000013077 -0.000012684 -0.000019062 4 6 -0.000019952 -0.000003730 0.000040200 5 1 0.000004028 0.000000437 0.000002361 6 1 0.000009088 0.000000437 0.000005388 7 1 -0.000011799 0.000001750 -0.000004373 8 1 -0.000011404 -0.000007122 0.000000592 9 8 0.000049115 0.000020021 -0.000019137 10 8 -0.000021529 -0.000020652 -0.000019473 11 16 -0.000022956 -0.000013102 0.000018832 12 6 -0.000007646 -0.000007668 -0.000016064 13 6 -0.000003952 -0.000020875 -0.000021599 14 6 0.000017039 0.000009379 0.000015044 15 1 -0.000002149 -0.000000737 -0.000001144 16 1 0.000000241 -0.000000175 -0.000000378 17 6 0.000008717 0.000004046 0.000009044 18 1 0.000000404 -0.000000019 0.000000062 19 1 -0.000000917 -0.000000294 -0.000000862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063995 RMS 0.000016661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125990 RMS 0.000020311 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06747 0.00098 0.01036 0.01133 0.01381 Eigenvalues --- 0.01655 0.01801 0.01930 0.01938 0.02091 Eigenvalues --- 0.02451 0.02865 0.04272 0.04406 0.04630 Eigenvalues --- 0.04753 0.06798 0.07742 0.08404 0.08540 Eigenvalues --- 0.08601 0.10193 0.10456 0.10685 0.10811 Eigenvalues --- 0.10926 0.13905 0.14400 0.14880 0.15946 Eigenvalues --- 0.17958 0.19302 0.26021 0.26355 0.26851 Eigenvalues --- 0.26905 0.27205 0.27935 0.28018 0.28067 Eigenvalues --- 0.28856 0.36870 0.37524 0.39145 0.45657 Eigenvalues --- 0.50610 0.57286 0.61310 0.73724 0.75669 Eigenvalues --- 0.77405 Eigenvectors required to have negative eigenvalues: R8 R11 D9 D2 D17 1 -0.77701 0.19666 -0.18670 0.17926 -0.17365 D4 D22 R2 R6 D10 1 0.15543 0.15196 -0.15106 0.14393 -0.13738 RFO step: Lambda0=1.488574035D-09 Lambda=-1.64963720D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076492 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62154 0.00004 0.00000 -0.00004 -0.00004 2.62150 R2 2.66452 -0.00003 0.00000 0.00002 0.00002 2.66454 R3 2.06061 0.00000 0.00000 -0.00001 -0.00001 2.06060 R4 2.06064 0.00001 0.00000 0.00000 0.00000 2.06064 R5 2.79567 0.00002 0.00000 0.00000 0.00000 2.79567 R6 2.63216 0.00004 0.00000 -0.00001 -0.00001 2.63215 R7 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R8 3.62422 0.00001 0.00000 -0.00017 -0.00017 3.62405 R9 2.81132 0.00000 0.00000 0.00002 0.00002 2.81134 R10 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R11 2.78083 0.00005 0.00000 -0.00005 -0.00005 2.78077 R12 2.69536 0.00003 0.00000 -0.00004 -0.00004 2.69533 R13 2.80995 0.00001 0.00000 0.00002 0.00002 2.80998 R14 2.53221 0.00000 0.00000 -0.00001 -0.00001 2.53219 R15 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R19 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 A1 2.08931 -0.00001 0.00000 0.00001 0.00001 2.08933 A2 2.10311 0.00001 0.00000 0.00001 0.00001 2.10312 A3 2.08356 0.00000 0.00000 -0.00002 -0.00002 2.08354 A4 2.10202 0.00000 0.00000 0.00008 0.00008 2.10211 A5 2.08802 -0.00001 0.00000 0.00005 0.00005 2.08808 A6 2.02893 0.00000 0.00000 0.00004 0.00004 2.02897 A7 2.11134 -0.00001 0.00000 0.00005 0.00005 2.11139 A8 1.67311 0.00004 0.00000 0.00039 0.00039 1.67350 A9 2.08650 -0.00001 0.00000 -0.00016 -0.00016 2.08633 A10 1.66871 -0.00004 0.00000 -0.00051 -0.00051 1.66821 A11 2.04572 0.00001 0.00000 0.00011 0.00011 2.04584 A12 1.63248 0.00001 0.00000 0.00013 0.00013 1.63261 A13 2.05868 0.00002 0.00000 0.00003 0.00003 2.05871 A14 2.10177 -0.00001 0.00000 -0.00003 -0.00003 2.10175 A15 2.11117 -0.00001 0.00000 0.00001 0.00001 2.11118 A16 2.09572 0.00013 0.00000 0.00024 0.00024 2.09597 A17 2.28102 -0.00001 0.00000 0.00012 0.00012 2.28114 A18 2.01008 0.00000 0.00000 -0.00002 -0.00002 2.01006 A19 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A20 2.16630 0.00000 0.00000 0.00002 0.00002 2.16632 A21 2.01141 0.00000 0.00000 0.00004 0.00004 2.01145 A22 2.11890 0.00000 0.00000 -0.00002 -0.00002 2.11888 A23 2.15277 0.00000 0.00000 -0.00003 -0.00003 2.15274 A24 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A27 2.15400 0.00000 0.00000 0.00001 0.00001 2.15401 A28 2.15562 0.00000 0.00000 -0.00001 -0.00001 2.15561 A29 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 D1 -3.04129 0.00000 0.00000 0.00029 0.00029 -3.04100 D2 0.49159 0.00000 0.00000 -0.00025 -0.00025 0.49134 D3 -0.02919 0.00000 0.00000 0.00038 0.00038 -0.02881 D4 -2.77950 0.00001 0.00000 -0.00015 -0.00015 -2.77966 D5 0.02218 0.00000 0.00000 0.00006 0.00006 0.02224 D6 3.00250 0.00001 0.00000 0.00017 0.00017 3.00268 D7 -2.99138 0.00000 0.00000 -0.00004 -0.00004 -2.99141 D8 -0.01105 0.00001 0.00000 0.00007 0.00007 -0.01097 D9 -0.47608 0.00000 0.00000 0.00071 0.00071 -0.47537 D10 2.65041 -0.00001 0.00000 0.00020 0.00020 2.65061 D11 3.04088 0.00000 0.00000 0.00019 0.00019 3.04107 D12 -0.11581 -0.00001 0.00000 -0.00033 -0.00033 -0.11613 D13 2.91683 0.00001 0.00000 -0.00030 -0.00030 2.91653 D14 -0.06258 0.00000 0.00000 -0.00041 -0.00041 -0.06299 D15 1.16887 0.00003 0.00000 0.00005 0.00005 1.16892 D16 -1.81054 0.00002 0.00000 -0.00006 -0.00006 -1.81061 D17 -0.53172 -0.00001 0.00000 -0.00031 -0.00031 -0.53203 D18 2.77205 -0.00002 0.00000 -0.00042 -0.00042 2.77163 D19 -1.12059 -0.00002 0.00000 0.00025 0.00025 -1.12033 D20 3.03334 -0.00001 0.00000 0.00023 0.00023 3.03357 D21 0.97730 -0.00002 0.00000 0.00016 0.00016 0.97746 D22 0.51206 0.00001 0.00000 0.00076 0.00076 0.51282 D23 -2.61776 0.00002 0.00000 0.00143 0.00143 -2.61633 D24 -2.92514 -0.00001 0.00000 0.00074 0.00074 -2.92440 D25 0.22822 0.00000 0.00000 0.00141 0.00141 0.22964 D26 -1.21197 -0.00004 0.00000 0.00026 0.00026 -1.21172 D27 1.94139 -0.00003 0.00000 0.00092 0.00092 1.94232 D28 -1.84407 -0.00005 0.00000 -0.00122 -0.00122 -1.84529 D29 -0.01316 -0.00001 0.00000 -0.00093 -0.00093 -0.01409 D30 -3.13932 0.00001 0.00000 -0.00041 -0.00041 -3.13973 D31 3.11621 -0.00002 0.00000 -0.00163 -0.00163 3.11458 D32 -0.00996 0.00000 0.00000 -0.00110 -0.00110 -0.01106 D33 3.12235 -0.00001 0.00000 -0.00046 -0.00046 3.12189 D34 -0.02128 -0.00001 0.00000 -0.00052 -0.00052 -0.02180 D35 -0.00637 0.00001 0.00000 0.00027 0.00027 -0.00610 D36 3.13319 0.00001 0.00000 0.00021 0.00021 3.13340 D37 0.01944 0.00001 0.00000 0.00033 0.00033 0.01977 D38 -3.13241 0.00001 0.00000 0.00021 0.00021 -3.13219 D39 -3.13850 -0.00001 0.00000 -0.00023 -0.00023 -3.13873 D40 -0.00716 -0.00001 0.00000 -0.00034 -0.00034 -0.00750 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003321 0.001800 NO RMS Displacement 0.000765 0.001200 YES Predicted change in Energy=-8.173764D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512332 1.530617 -0.012295 2 6 0 1.387513 0.153605 -0.124960 3 6 0 2.587209 1.562647 -2.160133 4 6 0 2.137810 2.262224 -1.042670 5 1 0 1.026985 2.065304 0.804756 6 1 0 2.128486 3.346546 -1.029846 7 1 0 2.885230 2.088045 -3.069515 8 1 0 0.824675 -0.412730 0.617700 9 8 0 0.846806 1.065430 -2.793849 10 8 0 -0.343206 -1.197509 -2.161401 11 16 0 -0.005936 0.177433 -1.987829 12 6 0 3.036923 0.152454 -2.010638 13 6 0 2.378610 -0.608550 -0.915836 14 6 0 2.661068 -1.889415 -0.634934 15 1 0 2.180600 -2.442223 0.158812 16 1 0 3.382843 -2.477331 -1.181685 17 6 0 3.981155 -0.353620 -2.815535 18 1 0 4.353021 -1.365992 -2.734352 19 1 0 4.447943 0.206393 -3.613180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387241 0.000000 3 C 2.401998 2.750745 0.000000 4 C 1.410016 2.418969 1.392872 0.000000 5 H 1.090423 2.156141 3.387850 2.164646 0.000000 6 H 2.170865 3.400402 2.161081 1.084438 2.494123 7 H 3.397377 3.828266 1.091712 2.167274 4.296925 8 H 2.155543 1.090443 3.837317 3.411236 2.493305 9 O 2.897649 2.871717 1.917765 2.483069 3.739274 10 O 3.937556 2.994660 4.025642 4.401903 4.617516 11 S 2.835309 2.326489 2.944980 3.136132 3.525551 12 C 2.866546 2.505262 1.487695 2.489277 3.952883 13 C 2.478480 1.479405 2.511153 2.883647 3.454970 14 C 3.661133 2.460883 3.774708 4.204302 4.514724 15 H 4.032285 2.729073 4.645624 4.855638 4.697432 16 H 4.574924 3.466963 4.232235 4.902328 5.489220 17 C 4.183729 3.771398 2.458600 3.658362 5.261636 18 H 4.885638 4.232297 3.467671 4.575249 5.946561 19 H 4.830916 4.640764 2.722701 4.021278 5.888689 6 7 8 9 10 6 H 0.000000 7 H 2.513312 0.000000 8 H 4.306563 4.908699 0.000000 9 O 3.155614 2.297152 3.718079 0.000000 10 O 5.295103 4.694927 3.115000 2.633821 0.000000 11 S 3.939132 3.630334 2.797676 1.471522 1.426305 12 C 3.462577 2.211503 3.481614 2.498711 3.642856 13 C 3.964637 3.488070 2.191983 2.945432 3.050670 14 C 5.277773 4.668793 2.668713 4.084553 3.440130 15 H 5.909778 5.607311 2.483536 4.775023 3.647231 16 H 5.959363 4.965298 3.747610 4.645612 4.059707 17 C 4.506917 2.688362 4.664114 3.440685 4.454227 18 H 5.482875 3.767907 4.959252 4.267188 4.734047 19 H 4.681245 2.505645 5.604617 3.791758 5.199395 11 12 13 14 15 11 S 0.000000 12 C 3.043048 0.000000 13 C 2.730018 1.486975 0.000000 14 C 3.635258 2.490594 1.341381 0.000000 15 H 4.031328 3.488861 2.134580 1.080036 0.000000 16 H 4.379665 2.778955 2.138107 1.079602 1.800986 17 C 4.106581 1.339979 2.498399 2.975956 4.055983 18 H 4.684012 2.135779 2.789089 2.746676 3.774663 19 H 4.741270 2.135890 3.495989 4.056511 5.136529 16 17 18 19 16 H 0.000000 17 C 2.745467 0.000000 18 H 2.141750 1.081560 0.000000 19 H 3.774782 1.080622 1.803814 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215329 -1.283265 1.585575 2 6 0 0.269964 0.096916 1.456924 3 6 0 -0.905270 -1.390528 -0.536298 4 6 0 -0.396845 -2.055425 0.577033 5 1 0 0.744739 -1.784924 2.396183 6 1 0 -0.334139 -3.137805 0.599969 7 1 0 -1.197812 -1.939486 -1.433461 8 1 0 0.821139 0.697892 2.180872 9 8 0 0.793827 -0.815850 -1.215001 10 8 0 1.885664 1.509012 -0.631973 11 16 0 1.620172 0.121192 -0.437516 12 6 0 -1.419991 -0.002418 -0.389836 13 6 0 -0.775003 0.801389 0.682069 14 6 0 -1.113389 2.069883 0.957242 15 1 0 -0.642639 2.653878 1.734303 16 1 0 -1.875340 2.616062 0.421836 17 6 0 -2.405939 0.448427 -1.177356 18 1 0 -2.824995 1.442278 -1.097203 19 1 0 -2.862764 -0.142138 -1.958565 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2956282 1.1015298 0.9362631 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 349.5499255722 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\yts15\Desktop\Transition States\TS comp EX3extension-20171120T181434Z-001\TS comp EX3extension\ytsTSoptts EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000064 0.000269 0.000585 Ang= -0.07 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) = 0.953542925936E-02 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010330 -0.000025441 0.000002447 2 6 0.000009597 0.000003004 -0.000001898 3 6 0.000012785 0.000010868 0.000013777 4 6 -0.000002723 0.000001859 -0.000021735 5 1 -0.000000558 -0.000000470 -0.000000075 6 1 0.000001446 0.000000002 0.000000333 7 1 0.000005002 0.000000080 0.000001976 8 1 -0.000005170 0.000002389 -0.000008837 9 8 -0.000018396 -0.000015151 0.000004592 10 8 0.000008177 0.000011617 0.000008304 11 16 0.000012051 0.000007038 0.000000573 12 6 -0.000003582 0.000001063 0.000001782 13 6 -0.000006577 0.000005885 0.000000876 14 6 0.000001262 -0.000000963 0.000002282 15 1 0.000000712 0.000000136 0.000000171 16 1 -0.000000037 -0.000000108 0.000000150 17 6 -0.000003526 -0.000001692 -0.000004465 18 1 -0.000000550 -0.000000243 -0.000000661 19 1 0.000000416 0.000000127 0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025441 RMS 0.000007442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070221 RMS 0.000011168 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06762 -0.00055 0.01002 0.01123 0.01359 Eigenvalues --- 0.01652 0.01802 0.01928 0.01944 0.02091 Eigenvalues --- 0.02454 0.02860 0.04280 0.04415 0.04676 Eigenvalues --- 0.04829 0.06835 0.07751 0.08408 0.08540 Eigenvalues --- 0.08602 0.10195 0.10456 0.10686 0.10811 Eigenvalues --- 0.10926 0.13912 0.14450 0.14881 0.15961 Eigenvalues --- 0.18021 0.19338 0.26023 0.26362 0.26851 Eigenvalues --- 0.26906 0.27219 0.27935 0.28020 0.28074 Eigenvalues --- 0.29021 0.36874 0.37528 0.39156 0.45673 Eigenvalues --- 0.50637 0.57279 0.61503 0.74226 0.75711 Eigenvalues --- 0.77531 Eigenvectors required to have negative eigenvalues: R8 R11 D9 D2 D17 1 -0.77606 0.19662 -0.18939 0.18173 -0.17429 D4 D22 R2 R6 D10 1 0.15603 0.15224 -0.15115 0.14412 -0.13964 RFO step: Lambda0=3.308936458D-12 Lambda=-5.50780098D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15924069 RMS(Int)= 0.01178370 Iteration 2 RMS(Cart)= 0.02189105 RMS(Int)= 0.00114665 Iteration 3 RMS(Cart)= 0.00024868 RMS(Int)= 0.00113823 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00113823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62150 -0.00001 0.00000 0.00204 0.00259 2.62409 R2 2.66454 0.00001 0.00000 -0.00123 -0.00012 2.66442 R3 2.06060 0.00000 0.00000 -0.00062 -0.00062 2.05998 R4 2.06064 0.00000 0.00000 0.00027 0.00027 2.06091 R5 2.79567 -0.00001 0.00000 0.00341 0.00297 2.79864 R6 2.63215 -0.00002 0.00000 -0.00098 -0.00046 2.63168 R7 2.06304 0.00000 0.00000 0.00033 0.00033 2.06337 R8 3.62405 -0.00001 0.00000 0.02629 0.02629 3.65034 R9 2.81134 0.00000 0.00000 -0.00209 -0.00260 2.80874 R10 2.04929 0.00000 0.00000 0.00146 0.00146 2.05075 R11 2.78077 -0.00002 0.00000 0.00214 0.00214 2.78291 R12 2.69533 -0.00001 0.00000 0.00340 0.00340 2.69872 R13 2.80998 -0.00001 0.00000 0.00103 -0.00008 2.80990 R14 2.53219 0.00000 0.00000 0.00113 0.00113 2.53333 R15 2.53484 0.00000 0.00000 -0.00139 -0.00139 2.53345 R16 2.04097 0.00000 0.00000 -0.00051 -0.00051 2.04046 R17 2.04015 0.00000 0.00000 -0.00020 -0.00020 2.03995 R18 2.04385 0.00000 0.00000 0.00057 0.00057 2.04442 R19 2.04208 0.00000 0.00000 0.00048 0.00048 2.04256 A1 2.08933 0.00000 0.00000 -0.00515 -0.00619 2.08313 A2 2.10312 0.00000 0.00000 0.00293 0.00341 2.10653 A3 2.08354 0.00000 0.00000 0.00174 0.00235 2.08589 A4 2.10211 0.00000 0.00000 0.00211 0.00267 2.10478 A5 2.08808 0.00000 0.00000 -0.02139 -0.02457 2.06350 A6 2.02897 0.00000 0.00000 -0.00098 -0.00008 2.02889 A7 2.11139 0.00000 0.00000 -0.00880 -0.00788 2.10351 A8 1.67350 -0.00002 0.00000 -0.00331 -0.00285 1.67065 A9 2.08633 0.00001 0.00000 0.01850 0.01605 2.10239 A10 1.66821 0.00002 0.00000 0.00726 0.00709 1.67530 A11 2.04584 -0.00001 0.00000 -0.00164 -0.00055 2.04528 A12 1.63261 -0.00001 0.00000 -0.03110 -0.03109 1.60152 A13 2.05871 -0.00001 0.00000 0.00602 0.00501 2.06372 A14 2.10175 0.00001 0.00000 -0.00353 -0.00301 2.09873 A15 2.11118 0.00001 0.00000 -0.00477 -0.00432 2.10686 A16 2.09597 -0.00007 0.00000 -0.01284 -0.01284 2.08312 A17 2.28114 0.00001 0.00000 -0.01649 -0.01649 2.26465 A18 2.01006 0.00000 0.00000 0.00163 -0.00423 2.00583 A19 2.10674 0.00000 0.00000 0.00323 0.00507 2.11181 A20 2.16632 0.00000 0.00000 -0.00406 -0.00222 2.16410 A21 2.01145 0.00000 0.00000 -0.00007 -0.00523 2.00622 A22 2.11888 0.00000 0.00000 -0.00233 0.00020 2.11908 A23 2.15274 0.00000 0.00000 0.00219 0.00473 2.15747 A24 2.15194 0.00000 0.00000 -0.00007 -0.00008 2.15185 A25 2.15883 0.00000 0.00000 0.00006 0.00005 2.15888 A26 1.97238 0.00000 0.00000 0.00008 0.00007 1.97245 A27 2.15401 0.00000 0.00000 -0.00029 -0.00029 2.15372 A28 2.15561 0.00000 0.00000 -0.00066 -0.00067 2.15495 A29 1.97357 0.00000 0.00000 0.00096 0.00096 1.97452 D1 -3.04100 0.00000 0.00000 -0.02037 -0.02102 -3.06202 D2 0.49134 0.00000 0.00000 0.03909 0.03797 0.52931 D3 -0.02881 0.00000 0.00000 -0.02455 -0.02470 -0.05351 D4 -2.77966 0.00000 0.00000 0.03492 0.03429 -2.74537 D5 0.02224 0.00000 0.00000 0.02208 0.02194 0.04418 D6 3.00268 0.00000 0.00000 0.00585 0.00623 3.00890 D7 -2.99141 0.00000 0.00000 0.02611 0.02549 -2.96593 D8 -0.01097 0.00000 0.00000 0.00988 0.00977 -0.00120 D9 -0.47537 0.00000 0.00000 -0.16051 -0.16021 -0.63558 D10 2.65061 0.00000 0.00000 -0.17488 -0.17456 2.47605 D11 3.04107 -0.00001 0.00000 -0.10439 -0.10467 2.93640 D12 -0.11613 0.00000 0.00000 -0.11876 -0.11902 -0.23516 D13 2.91653 0.00000 0.00000 0.00144 0.00213 2.91867 D14 -0.06299 0.00000 0.00000 0.01763 0.01779 -0.04520 D15 1.16892 -0.00002 0.00000 -0.00322 -0.00281 1.16611 D16 -1.81061 -0.00001 0.00000 0.01298 0.01284 -1.79776 D17 -0.53203 0.00001 0.00000 0.03160 0.03246 -0.49957 D18 2.77163 0.00001 0.00000 0.04780 0.04812 2.81975 D19 -1.12033 0.00001 0.00000 -0.08635 -0.08533 -1.20566 D20 3.03357 0.00001 0.00000 -0.07810 -0.07805 2.95551 D21 0.97746 0.00002 0.00000 -0.07286 -0.07393 0.90353 D22 0.51282 -0.00001 0.00000 -0.15369 -0.15362 0.35919 D23 -2.61633 -0.00001 0.00000 -0.22147 -0.22167 -2.83800 D24 -2.92440 0.00000 0.00000 -0.12606 -0.12568 -3.05008 D25 0.22964 0.00000 0.00000 -0.19384 -0.19373 0.03591 D26 -1.21172 0.00003 0.00000 -0.13450 -0.13407 -1.34579 D27 1.94232 0.00002 0.00000 -0.20228 -0.20211 1.74021 D28 -1.84529 0.00002 0.00000 0.05182 0.05182 -1.79347 D29 -0.01409 0.00001 0.00000 0.20711 0.20709 0.19300 D30 -3.13973 0.00000 0.00000 0.22184 0.22185 -2.91789 D31 3.11458 0.00001 0.00000 0.27757 0.27750 -2.89111 D32 -0.01106 0.00001 0.00000 0.29229 0.29226 0.28119 D33 3.12189 0.00000 0.00000 0.05055 0.05068 -3.11062 D34 -0.02180 0.00000 0.00000 0.05405 0.05419 0.03239 D35 -0.00610 0.00000 0.00000 -0.02361 -0.02374 -0.02984 D36 3.13340 0.00000 0.00000 -0.02010 -0.02024 3.11316 D37 0.01977 0.00000 0.00000 0.01978 0.01985 0.03962 D38 -3.13219 0.00000 0.00000 0.02805 0.02812 -3.10408 D39 -3.13873 0.00000 0.00000 0.00420 0.00413 -3.13460 D40 -0.00750 0.00000 0.00000 0.01247 0.01239 0.00489 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.562534 0.001800 NO RMS Displacement 0.173489 0.001200 NO Predicted change in Energy=-1.571890D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466647 1.505285 0.008813 2 6 0 1.329238 0.132995 -0.152981 3 6 0 2.649631 1.578924 -2.084228 4 6 0 2.166085 2.249276 -0.963414 5 1 0 0.938615 2.027128 0.807044 6 1 0 2.177796 3.333475 -0.918116 7 1 0 3.009041 2.136354 -2.951588 8 1 0 0.730179 -0.451162 0.546496 9 8 0 0.914089 1.157798 -2.820382 10 8 0 -0.212662 -1.185122 -2.447253 11 16 0 0.054670 0.181379 -2.129941 12 6 0 3.014820 0.140486 -2.002492 13 6 0 2.399837 -0.598717 -0.868318 14 6 0 2.791234 -1.820558 -0.479424 15 1 0 2.336703 -2.355303 0.341153 16 1 0 3.589326 -2.372535 -0.952372 17 6 0 3.788681 -0.429532 -2.937035 18 1 0 4.055341 -1.477997 -2.930985 19 1 0 4.210796 0.111149 -3.772366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388611 0.000000 3 C 2.405347 2.750248 0.000000 4 C 1.409951 2.415732 1.392627 0.000000 5 H 1.090097 2.159161 3.389382 2.165769 0.000000 6 H 2.169611 3.398317 2.158910 1.085208 2.493650 7 H 3.397234 3.829803 1.091887 2.162443 4.292541 8 H 2.158511 1.090586 3.837479 3.410868 2.500650 9 O 2.903517 2.887491 1.931677 2.491415 3.730222 10 O 4.011312 3.062445 3.995555 4.433430 4.715340 11 S 2.884558 2.352708 2.947719 3.177272 3.579669 12 C 2.881817 2.502386 1.486320 2.499406 3.970333 13 C 2.463133 1.480976 2.506582 2.859151 3.440504 14 C 3.613051 2.461781 3.761904 4.145915 4.460032 15 H 3.971346 2.729612 4.632336 4.788858 4.623571 16 H 4.524062 3.467666 4.216415 4.835998 5.429443 17 C 4.220590 3.757160 2.461425 3.701893 5.308124 18 H 4.923791 4.212391 3.469551 4.618786 5.997728 19 H 4.875581 4.626425 2.727895 4.079540 5.945515 6 7 8 9 10 6 H 0.000000 7 H 2.501814 0.000000 8 H 4.308615 4.911724 0.000000 9 O 3.154227 2.315946 3.736100 0.000000 10 O 5.335754 4.654667 3.223380 2.626418 0.000000 11 S 3.988972 3.636666 2.831913 1.472653 1.428103 12 C 3.474430 2.210047 3.473755 2.473245 3.517341 13 C 3.938771 3.491670 2.193451 3.017175 3.108385 14 C 5.208917 4.670780 2.678750 4.227808 3.646850 15 H 5.828654 5.609739 2.499768 4.935689 3.955224 16 H 5.878108 4.966254 3.756728 4.807245 4.254377 17 C 4.564122 2.681758 4.635718 3.285803 4.101407 18 H 5.543201 3.762805 4.919752 4.102086 4.305301 19 H 4.760590 2.493863 5.575254 3.587482 4.796168 11 12 13 14 15 11 S 0.000000 12 C 2.963175 0.000000 13 C 2.774897 1.486936 0.000000 14 C 3.771040 2.493075 1.340644 0.000000 15 H 4.212925 3.490198 2.133636 1.079767 0.000000 16 H 4.516961 2.783538 2.137377 1.079495 1.800713 17 C 3.868779 1.340578 2.497419 2.994946 4.069809 18 H 4.404608 2.136415 2.787189 2.779472 3.798719 19 H 4.469439 2.136275 3.495280 4.073097 5.149432 16 17 18 19 16 H 0.000000 17 C 2.784580 0.000000 18 H 2.220873 1.081860 0.000000 19 H 3.808842 1.080878 1.804847 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.259597 -1.395128 1.521278 2 6 0 0.116404 -0.014026 1.504181 3 6 0 -0.624529 -1.460146 -0.714742 4 6 0 -0.143605 -2.145777 0.397928 5 1 0 0.789707 -1.889577 2.335412 6 1 0 0.073145 -3.207730 0.343603 7 1 0 -0.750642 -1.973074 -1.670366 8 1 0 0.488874 0.592906 2.330181 9 8 0 1.054033 -0.614274 -1.160055 10 8 0 1.597841 1.847582 -0.424116 11 16 0 1.595502 0.427679 -0.271319 12 6 0 -1.297899 -0.144645 -0.556068 13 6 0 -0.994633 0.565336 0.714733 14 6 0 -1.682991 1.628941 1.153177 15 1 0 -1.454267 2.144481 2.073939 16 1 0 -2.519742 2.060102 0.624728 17 6 0 -2.060615 0.363031 -1.534679 18 1 0 -2.545579 1.328063 -1.471871 19 1 0 -2.254898 -0.150013 -2.465988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2491462 1.1050630 0.9680299 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 349.3917206933 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\yts15\Desktop\Transition States\TS comp EX3extension-20171120T181434Z-001\TS comp EX3extension\ytsTSoptts EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993631 -0.050724 0.059267 -0.081311 Ang= -12.94 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) = 0.104996056376E-01 A.U. after 17 cycles NFock= 16 Conv=0.87D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002901587 -0.004071373 -0.001123436 2 6 0.003280119 0.001068793 0.002671625 3 6 0.001634458 0.002425016 0.002201602 4 6 0.000580339 0.000422473 -0.003313090 5 1 -0.000098959 -0.000056837 -0.000173288 6 1 0.000437405 -0.000122185 0.000246729 7 1 -0.000072150 -0.000236542 -0.000154220 8 1 -0.000697022 0.000436784 -0.001346562 9 8 -0.002638298 -0.002488128 0.000709537 10 8 0.000955757 0.001801274 0.001456973 11 16 0.001339539 0.001565030 0.000198937 12 6 -0.001341364 -0.000488478 -0.001371341 13 6 -0.001678136 -0.000716049 -0.000980331 14 6 -0.000061492 0.000110998 -0.000592798 15 1 0.000061441 0.000028119 0.000015689 16 1 -0.000104088 0.000082418 -0.000064976 17 6 0.001444943 0.000161886 0.001582140 18 1 -0.000057241 0.000061996 0.000063251 19 1 -0.000083664 0.000014807 -0.000026439 ------------------------------------------------------------------- Cartesian Forces: Max 0.004071373 RMS 0.001392525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008617644 RMS 0.001607042 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06760 0.00201 0.01014 0.01124 0.01386 Eigenvalues --- 0.01656 0.01808 0.01929 0.01943 0.02090 Eigenvalues --- 0.02453 0.02861 0.04283 0.04415 0.04689 Eigenvalues --- 0.04836 0.06839 0.07756 0.08401 0.08539 Eigenvalues --- 0.08601 0.10178 0.10410 0.10684 0.10806 Eigenvalues --- 0.10896 0.13914 0.14408 0.14792 0.15863 Eigenvalues --- 0.17993 0.19347 0.26004 0.26358 0.26851 Eigenvalues --- 0.26905 0.27198 0.27935 0.28018 0.28069 Eigenvalues --- 0.29029 0.36843 0.37497 0.39070 0.45642 Eigenvalues --- 0.50631 0.57214 0.61538 0.74349 0.75709 Eigenvalues --- 0.77601 Eigenvectors required to have negative eigenvalues: R8 R11 D9 D2 D17 1 -0.77651 0.19654 -0.18695 0.17840 -0.17636 D22 D4 R2 R6 D18 1 0.15470 0.15296 -0.15080 0.14539 -0.13776 RFO step: Lambda0=8.892645385D-06 Lambda=-1.53320000D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10554782 RMS(Int)= 0.00236393 Iteration 2 RMS(Cart)= 0.00393407 RMS(Int)= 0.00036771 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00036771 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62409 -0.00197 0.00000 -0.00189 -0.00174 2.62236 R2 2.66442 0.00254 0.00000 -0.00062 -0.00030 2.66412 R3 2.05998 -0.00011 0.00000 0.00046 0.00046 2.06045 R4 2.06091 -0.00071 0.00000 -0.00054 -0.00054 2.06037 R5 2.79864 -0.00127 0.00000 -0.00139 -0.00152 2.79712 R6 2.63168 -0.00283 0.00000 0.00037 0.00053 2.63222 R7 2.06337 -0.00002 0.00000 -0.00015 -0.00015 2.06322 R8 3.65034 -0.00078 0.00000 -0.02129 -0.02129 3.62905 R9 2.80874 0.00063 0.00000 0.00267 0.00252 2.81126 R10 2.05075 -0.00011 0.00000 -0.00136 -0.00136 2.04938 R11 2.78291 -0.00280 0.00000 -0.00057 -0.00057 2.78234 R12 2.69872 -0.00223 0.00000 -0.00221 -0.00221 2.69651 R13 2.80990 -0.00112 0.00000 0.00052 0.00020 2.81010 R14 2.53333 -0.00048 0.00000 -0.00093 -0.00093 2.53239 R15 2.53345 -0.00042 0.00000 0.00027 0.00027 2.53372 R16 2.04046 -0.00003 0.00000 0.00035 0.00035 2.04081 R17 2.03995 -0.00009 0.00000 0.00009 0.00009 2.04004 R18 2.04442 -0.00007 0.00000 -0.00038 -0.00038 2.04404 R19 2.04256 0.00000 0.00000 -0.00030 -0.00030 2.04227 A1 2.08313 0.00103 0.00000 0.00516 0.00485 2.08798 A2 2.10653 -0.00050 0.00000 -0.00274 -0.00261 2.10392 A3 2.08589 -0.00050 0.00000 -0.00192 -0.00173 2.08415 A4 2.10478 -0.00013 0.00000 -0.00002 -0.00005 2.10473 A5 2.06350 0.00073 0.00000 0.01768 0.01654 2.08004 A6 2.02889 0.00000 0.00000 0.00083 0.00094 2.02984 A7 2.10351 0.00102 0.00000 0.00529 0.00554 2.10905 A8 1.67065 -0.00437 0.00000 -0.00414 -0.00397 1.66668 A9 2.10239 0.00072 0.00000 -0.00747 -0.00823 2.09416 A10 1.67530 0.00283 0.00000 0.00542 0.00539 1.68069 A11 2.04528 -0.00142 0.00000 -0.00279 -0.00249 2.04279 A12 1.60152 0.00044 0.00000 0.01721 0.01716 1.61869 A13 2.06372 -0.00180 0.00000 -0.00410 -0.00439 2.05933 A14 2.09873 0.00085 0.00000 0.00281 0.00294 2.10168 A15 2.10686 0.00088 0.00000 0.00344 0.00355 2.11041 A16 2.08312 -0.00862 0.00000 0.00722 0.00722 2.09034 A17 2.26465 0.00125 0.00000 0.01088 0.01088 2.27553 A18 2.00583 0.00085 0.00000 0.00675 0.00480 2.01063 A19 2.11181 0.00025 0.00000 -0.00288 -0.00241 2.10940 A20 2.16410 -0.00110 0.00000 -0.00144 -0.00098 2.16312 A21 2.00622 -0.00095 0.00000 0.00418 0.00257 2.00879 A22 2.11908 0.00109 0.00000 0.00001 0.00082 2.11990 A23 2.15747 -0.00014 0.00000 -0.00420 -0.00340 2.15407 A24 2.15185 0.00008 0.00000 0.00006 0.00006 2.15191 A25 2.15888 -0.00013 0.00000 -0.00043 -0.00044 2.15844 A26 1.97245 0.00005 0.00000 0.00036 0.00035 1.97280 A27 2.15372 -0.00008 0.00000 -0.00013 -0.00014 2.15358 A28 2.15495 0.00000 0.00000 0.00053 0.00053 2.15548 A29 1.97452 0.00008 0.00000 -0.00039 -0.00039 1.97413 D1 -3.06202 0.00070 0.00000 0.02051 0.02025 -3.04177 D2 0.52931 -0.00079 0.00000 -0.02543 -0.02588 0.50343 D3 -0.05351 0.00086 0.00000 0.02469 0.02464 -0.02887 D4 -2.74537 -0.00063 0.00000 -0.02124 -0.02150 -2.76686 D5 0.04418 0.00058 0.00000 -0.00664 -0.00670 0.03748 D6 3.00890 0.00023 0.00000 0.00728 0.00745 3.01635 D7 -2.96593 0.00042 0.00000 -0.01070 -0.01096 -2.97688 D8 -0.00120 0.00008 0.00000 0.00322 0.00319 0.00199 D9 -0.63558 0.00071 0.00000 0.09252 0.09255 -0.54303 D10 2.47605 0.00098 0.00000 0.09195 0.09205 2.56810 D11 2.93640 -0.00066 0.00000 0.04903 0.04884 2.98524 D12 -0.23516 -0.00040 0.00000 0.04846 0.04834 -0.18682 D13 2.91867 -0.00060 0.00000 -0.00048 -0.00016 2.91850 D14 -0.04520 -0.00025 0.00000 -0.01440 -0.01431 -0.05951 D15 1.16611 -0.00145 0.00000 -0.00543 -0.00523 1.16088 D16 -1.79776 -0.00110 0.00000 -0.01935 -0.01938 -1.81714 D17 -0.49957 0.00055 0.00000 -0.02192 -0.02161 -0.52117 D18 2.81975 0.00090 0.00000 -0.03584 -0.03575 2.78400 D19 -1.20566 0.00270 0.00000 0.06790 0.06824 -1.13742 D20 2.95551 0.00194 0.00000 0.06227 0.06234 3.01785 D21 0.90353 0.00306 0.00000 0.06229 0.06188 0.96541 D22 0.35919 -0.00049 0.00000 0.08729 0.08733 0.44653 D23 -2.83800 -0.00054 0.00000 0.13382 0.13387 -2.70413 D24 -3.05008 0.00099 0.00000 0.06782 0.06798 -2.98211 D25 0.03591 0.00094 0.00000 0.11435 0.11451 0.15042 D26 -1.34579 0.00427 0.00000 0.08266 0.08276 -1.26303 D27 1.74021 0.00422 0.00000 0.12918 0.12929 1.86950 D28 -1.79347 0.00219 0.00000 -0.02251 -0.02251 -1.81598 D29 0.19300 0.00032 0.00000 -0.11706 -0.11694 0.07606 D30 -2.91789 0.00003 0.00000 -0.11656 -0.11652 -3.03441 D31 -2.89111 0.00032 0.00000 -0.16512 -0.16505 -3.05616 D32 0.28119 0.00003 0.00000 -0.16463 -0.16463 0.11656 D33 -3.11062 -0.00001 0.00000 -0.03087 -0.03076 -3.14138 D34 0.03239 -0.00008 0.00000 -0.03521 -0.03510 -0.00271 D35 -0.02984 0.00001 0.00000 0.02028 0.02017 -0.00968 D36 3.11316 -0.00006 0.00000 0.01594 0.01583 3.12899 D37 0.03962 -0.00019 0.00000 -0.00670 -0.00672 0.03290 D38 -3.10408 -0.00020 0.00000 -0.01394 -0.01396 -3.11803 D39 -3.13460 0.00008 0.00000 -0.00717 -0.00715 3.14144 D40 0.00489 0.00007 0.00000 -0.01440 -0.01438 -0.00949 Item Value Threshold Converged? Maximum Force 0.008618 0.000450 NO RMS Force 0.001607 0.000300 NO Maximum Displacement 0.404413 0.001800 NO RMS Displacement 0.105118 0.001200 NO Predicted change in Energy=-9.097345D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.483895 1.516244 -0.012392 2 6 0 1.356660 0.140970 -0.146992 3 6 0 2.614085 1.570590 -2.131522 4 6 0 2.147188 2.256107 -1.012473 5 1 0 0.974665 2.043505 0.794779 6 1 0 2.153732 3.340093 -0.980204 7 1 0 2.944893 2.110537 -3.020942 8 1 0 0.767871 -0.434409 0.567865 9 8 0 0.875226 1.106416 -2.801519 10 8 0 -0.301007 -1.178228 -2.233247 11 16 0 0.012064 0.198680 -2.027707 12 6 0 3.026975 0.146363 -2.012271 13 6 0 2.384986 -0.608267 -0.903366 14 6 0 2.722617 -1.862629 -0.571254 15 1 0 2.255105 -2.408792 0.234620 16 1 0 3.481460 -2.433938 -1.084255 17 6 0 3.909090 -0.387564 -2.868205 18 1 0 4.237574 -1.416989 -2.819535 19 1 0 4.362986 0.164637 -3.678768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387691 0.000000 3 C 2.402289 2.750144 0.000000 4 C 1.409792 2.418222 1.392910 0.000000 5 H 1.090342 2.156964 3.387416 2.164756 0.000000 6 H 2.170660 3.400582 2.160694 1.084486 2.494375 7 H 3.396921 3.829004 1.091808 2.165981 4.294883 8 H 2.157414 1.090299 3.836041 3.411576 2.496860 9 O 2.884037 2.865376 1.920412 2.477976 3.717713 10 O 3.921512 2.973315 4.008006 4.390741 4.601722 11 S 2.822013 2.312652 2.943370 3.134081 3.506624 12 C 2.873532 2.503847 1.487656 2.494922 3.961143 13 C 2.473732 1.480174 2.511627 2.876298 3.450305 14 C 3.641915 2.461757 3.772692 4.182078 4.492134 15 H 4.007704 2.730223 4.643596 4.829924 4.666504 16 H 4.554459 3.467476 4.229108 4.876675 5.464640 17 C 4.202586 3.768190 2.460510 3.679271 5.285679 18 H 4.905778 4.227220 3.469107 4.596392 5.973681 19 H 4.853691 4.638103 2.725679 4.048844 5.918065 6 7 8 9 10 6 H 0.000000 7 H 2.510449 0.000000 8 H 4.308595 4.908738 0.000000 9 O 3.152947 2.310828 3.706537 0.000000 10 O 5.292549 4.687463 3.089012 2.631740 0.000000 11 S 3.943663 3.639121 2.776516 1.472352 1.426932 12 C 3.468086 2.209555 3.478210 2.484882 3.588710 13 C 3.955873 3.491349 2.193127 2.970269 3.050901 14 C 5.249684 4.672946 2.675525 4.147549 3.517518 15 H 5.876713 5.612382 2.494215 4.845503 3.760102 16 H 5.925633 4.968996 3.753823 4.719700 4.147777 17 C 4.532246 2.682073 4.655752 3.382419 4.330502 18 H 5.509570 3.762317 4.947603 4.203960 4.582517 19 H 4.716627 2.496047 5.596212 3.717658 5.064154 11 12 13 14 15 11 S 0.000000 12 C 3.015405 0.000000 13 C 2.747010 1.487040 0.000000 14 C 3.703694 2.491027 1.340789 0.000000 15 H 4.116828 3.489000 2.133957 1.079952 0.000000 16 H 4.456175 2.779520 2.137300 1.079540 1.801113 17 C 4.029508 1.340086 2.496437 2.976495 4.055682 18 H 4.592637 2.135719 2.785286 2.747446 3.773821 19 H 4.653782 2.135994 3.494670 4.056755 5.136176 16 17 18 19 16 H 0.000000 17 C 2.748272 0.000000 18 H 2.148742 1.081659 0.000000 19 H 3.776398 1.080721 1.804314 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.325770 -1.247502 1.591007 2 6 0 0.253642 0.131384 1.452594 3 6 0 -0.772271 -1.469885 -0.534045 4 6 0 -0.217735 -2.077944 0.589766 5 1 0 0.901141 -1.693614 2.402658 6 1 0 -0.067695 -3.151405 0.625551 7 1 0 -1.016337 -2.054171 -1.423476 8 1 0 0.748873 0.787598 2.168750 9 8 0 0.885111 -0.760834 -1.196099 10 8 0 1.715370 1.671253 -0.628933 11 16 0 1.603439 0.264058 -0.420586 12 6 0 -1.387404 -0.120029 -0.421709 13 6 0 -0.867750 0.722214 0.688189 14 6 0 -1.385106 1.915394 1.014348 15 1 0 -1.006184 2.525390 1.820957 16 1 0 -2.215553 2.369726 0.495361 17 6 0 -2.332415 0.278649 -1.284171 18 1 0 -2.806543 1.249883 -1.240661 19 1 0 -2.696964 -0.335364 -2.095374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2824441 1.1054288 0.9499058 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 349.7536708966 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\yts15\Desktop\Transition States\TS comp EX3extension-20171120T181434Z-001\TS comp EX3extension\ytsTSoptts EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996961 0.051108 -0.047330 0.034883 Ang= 8.94 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) = 0.965132014539E-02 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000442536 0.000850953 0.000015964 2 6 -0.000415851 -0.000421512 -0.000176745 3 6 -0.000165391 -0.000593098 -0.000439046 4 6 -0.000095106 0.000004666 0.000703613 5 1 0.000029033 0.000014855 0.000046764 6 1 0.000011774 0.000034743 0.000005901 7 1 -0.000303995 0.000023336 -0.000101093 8 1 0.000192903 -0.000044353 0.000319142 9 8 0.000509885 0.000353531 -0.000338588 10 8 -0.000212015 -0.000276856 -0.000213717 11 16 -0.000037042 -0.000314630 0.000240691 12 6 -0.000180728 -0.000099736 -0.000168357 13 6 0.000102399 0.000546082 0.000136108 14 6 -0.000353992 -0.000253210 -0.000173895 15 1 0.000011717 0.000001926 0.000011602 16 1 -0.000007928 -0.000045832 -0.000005355 17 6 0.000447680 0.000238924 0.000161242 18 1 0.000026790 -0.000005786 -0.000014546 19 1 -0.000002669 -0.000014003 -0.000009684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000850953 RMS 0.000276480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000877028 RMS 0.000262911 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06332 0.00125 0.01013 0.01117 0.01420 Eigenvalues --- 0.01659 0.01820 0.01930 0.01943 0.02091 Eigenvalues --- 0.02456 0.02865 0.04294 0.04416 0.04712 Eigenvalues --- 0.04878 0.06853 0.07761 0.08405 0.08540 Eigenvalues --- 0.08602 0.10193 0.10447 0.10686 0.10810 Eigenvalues --- 0.10919 0.13914 0.14505 0.14865 0.15945 Eigenvalues --- 0.18043 0.19619 0.26019 0.26365 0.26851 Eigenvalues --- 0.26906 0.27215 0.27936 0.28022 0.28073 Eigenvalues --- 0.29030 0.36883 0.37520 0.39192 0.45672 Eigenvalues --- 0.50639 0.57272 0.61596 0.74489 0.75741 Eigenvalues --- 0.77691 Eigenvectors required to have negative eigenvalues: R8 R11 D9 D2 D17 1 -0.78235 0.19645 -0.18207 0.17793 -0.17292 D22 D4 R2 R6 D18 1 0.15511 0.15199 -0.15098 0.14484 -0.13577 RFO step: Lambda0=1.825478021D-06 Lambda=-3.91684191D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10440896 RMS(Int)= 0.00229728 Iteration 2 RMS(Cart)= 0.00412546 RMS(Int)= 0.00046678 Iteration 3 RMS(Cart)= 0.00000401 RMS(Int)= 0.00046677 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62236 0.00041 0.00000 -0.00124 -0.00095 2.62140 R2 2.66412 -0.00046 0.00000 0.00067 0.00115 2.66527 R3 2.06045 0.00003 0.00000 0.00013 0.00013 2.06057 R4 2.06037 0.00013 0.00000 0.00072 0.00072 2.06109 R5 2.79712 0.00012 0.00000 -0.00226 -0.00244 2.79468 R6 2.63222 0.00067 0.00000 -0.00101 -0.00084 2.63138 R7 2.06322 0.00000 0.00000 -0.00041 -0.00041 2.06281 R8 3.62905 -0.00007 0.00000 0.00618 0.00618 3.63523 R9 2.81126 -0.00023 0.00000 -0.00102 -0.00124 2.81002 R10 2.04938 0.00003 0.00000 0.00041 0.00041 2.04979 R11 2.78234 0.00052 0.00000 -0.00329 -0.00329 2.77905 R12 2.69651 0.00034 0.00000 -0.00160 -0.00160 2.69491 R13 2.81010 0.00025 0.00000 0.00026 -0.00023 2.80987 R14 2.53239 0.00014 0.00000 0.00001 0.00001 2.53240 R15 2.53372 0.00015 0.00000 0.00228 0.00228 2.53601 R16 2.04081 0.00000 0.00000 0.00020 0.00020 2.04101 R17 2.04004 0.00002 0.00000 0.00020 0.00020 2.04024 R18 2.04404 0.00001 0.00000 -0.00028 -0.00028 2.04376 R19 2.04227 0.00000 0.00000 -0.00027 -0.00027 2.04200 A1 2.08798 -0.00022 0.00000 0.00094 0.00048 2.08847 A2 2.10392 0.00010 0.00000 -0.00075 -0.00053 2.10340 A3 2.08415 0.00011 0.00000 -0.00059 -0.00034 2.08381 A4 2.10473 0.00005 0.00000 -0.00534 -0.00481 2.09992 A5 2.08004 -0.00014 0.00000 0.01034 0.00915 2.08919 A6 2.02984 0.00002 0.00000 -0.00216 -0.00155 2.02829 A7 2.10905 -0.00022 0.00000 0.00220 0.00270 2.11175 A8 1.66668 0.00088 0.00000 0.01515 0.01522 1.68190 A9 2.09416 -0.00010 0.00000 -0.01052 -0.01152 2.08264 A10 1.68069 -0.00039 0.00000 -0.02817 -0.02822 1.65246 A11 2.04279 0.00028 0.00000 0.00696 0.00748 2.05027 A12 1.61869 -0.00037 0.00000 0.01738 0.01749 1.63618 A13 2.05933 0.00034 0.00000 0.00141 0.00084 2.06017 A14 2.10168 -0.00018 0.00000 -0.00108 -0.00079 2.10089 A15 2.11041 -0.00014 0.00000 0.00016 0.00044 2.11085 A16 2.09034 0.00071 0.00000 0.00453 0.00453 2.09486 A17 2.27553 -0.00014 0.00000 0.00727 0.00727 2.28279 A18 2.01063 -0.00027 0.00000 -0.00064 -0.00289 2.00774 A19 2.10940 -0.00009 0.00000 -0.00560 -0.00467 2.10473 A20 2.16312 0.00036 0.00000 0.00648 0.00740 2.17052 A21 2.00879 0.00033 0.00000 0.00751 0.00531 2.01410 A22 2.11990 -0.00034 0.00000 -0.00413 -0.00319 2.11671 A23 2.15407 0.00000 0.00000 -0.00264 -0.00170 2.15237 A24 2.15191 -0.00002 0.00000 0.00005 0.00005 2.15196 A25 2.15844 0.00004 0.00000 0.00110 0.00110 2.15954 A26 1.97280 -0.00002 0.00000 -0.00115 -0.00115 1.97165 A27 2.15358 0.00003 0.00000 0.00104 0.00104 2.15462 A28 2.15548 0.00000 0.00000 0.00001 0.00001 2.15549 A29 1.97413 -0.00003 0.00000 -0.00105 -0.00105 1.97308 D1 -3.04177 -0.00005 0.00000 -0.00392 -0.00412 -3.04588 D2 0.50343 0.00012 0.00000 -0.01147 -0.01172 0.49171 D3 -0.02887 -0.00015 0.00000 -0.00754 -0.00760 -0.03647 D4 -2.76686 0.00002 0.00000 -0.01509 -0.01521 -2.78207 D5 0.03748 -0.00024 0.00000 -0.02996 -0.02995 0.00753 D6 3.01635 -0.00016 0.00000 -0.02657 -0.02648 2.98986 D7 -2.97688 -0.00015 0.00000 -0.02637 -0.02648 -3.00336 D8 0.00199 -0.00006 0.00000 -0.02298 -0.02302 -0.02103 D9 -0.54303 0.00010 0.00000 0.09642 0.09646 -0.44657 D10 2.56810 0.00007 0.00000 0.12287 0.12291 2.69102 D11 2.98524 0.00025 0.00000 0.09007 0.09003 3.07527 D12 -0.18682 0.00022 0.00000 0.11652 0.11648 -0.07033 D13 2.91850 0.00004 0.00000 -0.00743 -0.00737 2.91113 D14 -0.05951 -0.00004 0.00000 -0.01071 -0.01074 -0.07025 D15 1.16088 0.00000 0.00000 0.01596 0.01596 1.17683 D16 -1.81714 -0.00008 0.00000 0.01268 0.01260 -1.80454 D17 -0.52117 -0.00007 0.00000 -0.01157 -0.01130 -0.53248 D18 2.78400 -0.00015 0.00000 -0.01485 -0.01467 2.76933 D19 -1.13742 -0.00040 0.00000 0.01219 0.01249 -1.12493 D20 3.01785 -0.00027 0.00000 0.01219 0.01216 3.03002 D21 0.96541 -0.00045 0.00000 0.00569 0.00542 0.97083 D22 0.44653 0.00027 0.00000 0.09597 0.09574 0.54227 D23 -2.70413 0.00036 0.00000 0.12539 0.12509 -2.57904 D24 -2.98211 0.00007 0.00000 0.09133 0.09129 -2.89082 D25 0.15042 0.00016 0.00000 0.12075 0.12064 0.27106 D26 -1.26303 -0.00052 0.00000 0.06948 0.06953 -1.19350 D27 1.86950 -0.00043 0.00000 0.09890 0.09888 1.96837 D28 -1.81598 -0.00044 0.00000 -0.04937 -0.04937 -1.86535 D29 0.07606 -0.00036 0.00000 -0.13184 -0.13182 -0.05577 D30 -3.03441 -0.00032 0.00000 -0.15885 -0.15885 3.08993 D31 -3.05616 -0.00045 0.00000 -0.16220 -0.16235 3.06468 D32 0.11656 -0.00041 0.00000 -0.18921 -0.18938 -0.07281 D33 -3.14138 -0.00005 0.00000 -0.02849 -0.02854 3.11326 D34 -0.00271 -0.00006 0.00000 -0.02671 -0.02676 -0.02947 D35 -0.00968 0.00004 0.00000 0.00355 0.00360 -0.00607 D36 3.12899 0.00004 0.00000 0.00533 0.00538 3.13438 D37 0.03290 0.00000 0.00000 -0.02255 -0.02247 0.01043 D38 -3.11803 -0.00001 0.00000 -0.02259 -0.02251 -3.14054 D39 3.14144 -0.00003 0.00000 0.00633 0.00625 -3.13550 D40 -0.00949 -0.00004 0.00000 0.00629 0.00621 -0.00328 Item Value Threshold Converged? Maximum Force 0.000877 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.306859 0.001800 NO RMS Displacement 0.104525 0.001200 NO Predicted change in Energy=-2.385334D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.532798 1.541057 -0.005754 2 6 0 1.403809 0.163745 -0.109024 3 6 0 2.575809 1.559266 -2.170561 4 6 0 2.136164 2.266123 -1.054307 5 1 0 1.064544 2.080804 0.817898 6 1 0 2.118023 3.350672 -1.052491 7 1 0 2.850451 2.077019 -3.091472 8 1 0 0.860454 -0.396965 0.652525 9 8 0 0.831747 1.041602 -2.795720 10 8 0 -0.349749 -1.224154 -2.157567 11 16 0 -0.006744 0.148849 -1.981708 12 6 0 3.040930 0.156328 -2.007495 13 6 0 2.375081 -0.604631 -0.917303 14 6 0 2.625159 -1.898162 -0.661969 15 1 0 2.137274 -2.452004 0.126546 16 1 0 3.325908 -2.495890 -1.225271 17 6 0 4.009174 -0.336703 -2.791884 18 1 0 4.399957 -1.340666 -2.696946 19 1 0 4.479277 0.227035 -3.584885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387188 0.000000 3 C 2.403038 2.751544 0.000000 4 C 1.410403 2.418656 1.392465 0.000000 5 H 1.090409 2.156247 3.389219 2.165147 0.000000 6 H 2.170911 3.399519 2.160737 1.084702 2.494140 7 H 3.397811 3.827321 1.091593 2.167027 4.297982 8 H 2.154369 1.090682 3.839153 3.410682 2.491654 9 O 2.919732 2.883786 1.923681 2.496693 3.767276 10 O 3.977521 3.032781 4.038129 4.424815 4.666516 11 S 2.865803 2.344532 2.948647 3.151980 3.566217 12 C 2.863373 2.506873 1.486997 2.485639 3.948741 13 C 2.478778 1.478881 2.508664 2.883935 3.455430 14 C 3.667710 2.459452 3.772545 4.211213 4.523018 15 H 4.040721 2.726831 4.643199 4.863654 4.709041 16 H 4.582510 3.466140 4.230899 4.911363 5.498585 17 C 4.173840 3.773077 2.456679 3.647196 5.248400 18 H 4.875186 4.235268 3.466151 4.564203 5.931742 19 H 4.818565 4.641564 2.719989 4.006480 5.872082 6 7 8 9 10 6 H 0.000000 7 H 2.513183 0.000000 8 H 4.305036 4.908992 0.000000 9 O 3.166253 2.287952 3.736401 0.000000 10 O 5.314144 4.691610 3.169456 2.633785 0.000000 11 S 3.953447 3.621184 2.826505 1.470608 1.426085 12 C 3.459425 2.213672 3.483722 2.507089 3.664009 13 C 3.965952 3.484858 2.191251 2.936054 3.057248 14 C 5.287717 4.664259 2.663770 4.051102 3.397231 15 H 5.921279 5.601456 2.475905 4.738071 3.593059 16 H 5.972531 4.961881 3.743002 4.604454 3.999618 17 C 4.494293 2.694150 4.667121 3.463492 4.493344 18 H 5.469928 3.773221 4.963629 4.291512 4.781654 19 H 4.663223 2.513756 5.607218 3.819787 5.240485 11 12 13 14 15 11 S 0.000000 12 C 3.047792 0.000000 13 C 2.715471 1.486921 0.000000 14 C 3.585928 2.490831 1.341997 0.000000 15 H 3.975674 3.489143 2.135172 1.080059 0.000000 16 H 4.321274 2.779811 2.139106 1.079647 1.800607 17 C 4.125499 1.340090 2.501219 2.981643 4.061495 18 H 4.706297 2.136186 2.794458 2.757144 3.785091 19 H 4.764522 2.135883 3.497899 4.061731 5.141687 16 17 18 19 16 H 0.000000 17 C 2.753764 0.000000 18 H 2.157301 1.081512 0.000000 19 H 3.783167 1.080577 1.803445 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095063 -1.335576 1.572360 2 6 0 0.257905 0.038449 1.473235 3 6 0 -0.996767 -1.314067 -0.568209 4 6 0 -0.550751 -2.038574 0.534115 5 1 0 0.567452 -1.892111 2.382366 6 1 0 -0.561138 -3.123218 0.529965 7 1 0 -1.305708 -1.819172 -1.485269 8 1 0 0.832924 0.580363 2.225079 9 8 0 0.745734 -0.838727 -1.230246 10 8 0 2.000616 1.391600 -0.607560 11 16 0 1.625640 0.027075 -0.430971 12 6 0 -1.420977 0.099624 -0.387417 13 6 0 -0.710831 0.836626 0.691218 14 6 0 -0.920920 2.134786 0.958798 15 1 0 -0.400910 2.671134 1.738828 16 1 0 -1.618250 2.753885 0.414661 17 6 0 -2.393397 0.622338 -1.147029 18 1 0 -2.755361 1.635640 -1.038081 19 1 0 -2.895999 0.075657 -1.931999 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2963578 1.0987187 0.9318247 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 349.3113280982 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\yts15\Desktop\Transition States\TS comp EX3extension-20171120T181434Z-001\TS comp EX3extension\ytsTSoptts EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996495 -0.007283 -0.009573 0.082785 Ang= -9.60 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) = 0.963355781943E-02 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001491523 -0.002199663 -0.000298927 2 6 0.001749143 0.001032931 0.001133161 3 6 0.000347153 0.001609849 0.001002345 4 6 0.000425686 0.000043733 -0.001803974 5 1 -0.000072151 -0.000030015 -0.000123762 6 1 -0.000026792 -0.000096828 -0.000001539 7 1 0.000511356 -0.000088174 0.000100919 8 1 -0.000475440 0.000135671 -0.000691900 9 8 -0.001219446 -0.001143256 0.000981423 10 8 0.000498860 0.000756481 0.000494725 11 16 -0.000035574 0.000969258 -0.000583413 12 6 0.000081710 0.000009507 -0.000095652 13 6 -0.000338682 -0.001235804 -0.000426178 14 6 0.000468971 0.000394216 -0.000010734 15 1 -0.000014992 0.000003359 -0.000018018 16 1 0.000000862 0.000107895 -0.000000716 17 6 -0.000326602 -0.000323451 0.000289756 18 1 -0.000058556 0.000028924 0.000049301 19 1 -0.000023982 0.000025366 0.000003185 ------------------------------------------------------------------- Cartesian Forces: Max 0.002199663 RMS 0.000718013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002355144 RMS 0.000662307 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06377 0.00208 0.00958 0.01090 0.01383 Eigenvalues --- 0.01654 0.01836 0.01935 0.01944 0.02103 Eigenvalues --- 0.02454 0.02862 0.04288 0.04413 0.04722 Eigenvalues --- 0.04887 0.06919 0.07767 0.08401 0.08540 Eigenvalues --- 0.08602 0.10193 0.10455 0.10686 0.10811 Eigenvalues --- 0.10924 0.13914 0.14654 0.14883 0.15989 Eigenvalues --- 0.18115 0.19994 0.26025 0.26381 0.26851 Eigenvalues --- 0.26907 0.27223 0.27936 0.28024 0.28075 Eigenvalues --- 0.29127 0.36911 0.37526 0.39244 0.45696 Eigenvalues --- 0.50644 0.57307 0.61641 0.74674 0.75776 Eigenvalues --- 0.77811 Eigenvectors required to have negative eigenvalues: R8 R11 D9 D2 D17 1 -0.78375 0.19454 -0.18644 0.17855 -0.17422 D22 D4 R2 R6 D10 1 0.15184 0.15144 -0.14970 0.14321 -0.14129 RFO step: Lambda0=1.689610294D-05 Lambda=-2.06256894D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03144812 RMS(Int)= 0.00021350 Iteration 2 RMS(Cart)= 0.00038677 RMS(Int)= 0.00003734 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62140 -0.00106 0.00000 0.00022 0.00025 2.62166 R2 2.66527 0.00128 0.00000 -0.00095 -0.00091 2.66436 R3 2.06057 -0.00008 0.00000 0.00003 0.00003 2.06061 R4 2.06109 -0.00032 0.00000 -0.00048 -0.00048 2.06061 R5 2.79468 -0.00031 0.00000 0.00095 0.00094 2.79562 R6 2.63138 -0.00171 0.00000 0.00104 0.00105 2.63243 R7 2.06281 0.00000 0.00000 0.00024 0.00024 2.06305 R8 3.63523 0.00024 0.00000 -0.01361 -0.01361 3.62162 R9 2.81002 0.00065 0.00000 0.00153 0.00152 2.81153 R10 2.04979 -0.00010 0.00000 -0.00057 -0.00057 2.04922 R11 2.77905 -0.00136 0.00000 0.00206 0.00206 2.78110 R12 2.69491 -0.00091 0.00000 0.00038 0.00038 2.69529 R13 2.80987 -0.00061 0.00000 0.00013 0.00010 2.80997 R14 2.53240 -0.00040 0.00000 -0.00031 -0.00031 2.53209 R15 2.53601 -0.00041 0.00000 -0.00118 -0.00118 2.53483 R16 2.04101 -0.00001 0.00000 -0.00003 -0.00003 2.04099 R17 2.04024 -0.00006 0.00000 -0.00010 -0.00010 2.04014 R18 2.04376 -0.00004 0.00000 0.00007 0.00007 2.04384 R19 2.04200 0.00000 0.00000 0.00009 0.00009 2.04208 A1 2.08847 0.00062 0.00000 0.00122 0.00118 2.08965 A2 2.10340 -0.00026 0.00000 -0.00049 -0.00047 2.10293 A3 2.08381 -0.00032 0.00000 -0.00036 -0.00034 2.08347 A4 2.09992 -0.00010 0.00000 0.00194 0.00197 2.10189 A5 2.08919 0.00037 0.00000 -0.00054 -0.00064 2.08855 A6 2.02829 -0.00003 0.00000 0.00060 0.00064 2.02892 A7 2.11175 0.00060 0.00000 -0.00012 -0.00006 2.11169 A8 1.68190 -0.00236 0.00000 -0.00953 -0.00953 1.67236 A9 2.08264 0.00023 0.00000 0.00343 0.00335 2.08598 A10 1.65246 0.00092 0.00000 0.01593 0.01594 1.66840 A11 2.05027 -0.00074 0.00000 -0.00467 -0.00464 2.04563 A12 1.63618 0.00116 0.00000 -0.00176 -0.00174 1.63444 A13 2.06017 -0.00084 0.00000 -0.00160 -0.00166 2.05851 A14 2.10089 0.00046 0.00000 0.00097 0.00100 2.10189 A15 2.11085 0.00035 0.00000 0.00032 0.00035 2.11119 A16 2.09486 -0.00146 0.00000 0.00172 0.00172 2.09658 A17 2.28279 0.00044 0.00000 -0.00145 -0.00145 2.28134 A18 2.00774 0.00071 0.00000 0.00246 0.00229 2.01002 A19 2.10473 0.00020 0.00000 0.00199 0.00207 2.10680 A20 2.17052 -0.00091 0.00000 -0.00432 -0.00424 2.16628 A21 2.01410 -0.00073 0.00000 -0.00239 -0.00256 2.01153 A22 2.11671 0.00084 0.00000 0.00239 0.00245 2.11916 A23 2.15237 -0.00011 0.00000 -0.00004 0.00002 2.15239 A24 2.15196 0.00005 0.00000 0.00000 0.00000 2.15196 A25 2.15954 -0.00011 0.00000 -0.00072 -0.00072 2.15882 A26 1.97165 0.00006 0.00000 0.00072 0.00072 1.97237 A27 2.15462 -0.00007 0.00000 -0.00065 -0.00065 2.15397 A28 2.15549 0.00000 0.00000 0.00014 0.00014 2.15563 A29 1.97308 0.00007 0.00000 0.00051 0.00051 1.97358 D1 -3.04588 0.00014 0.00000 0.00429 0.00428 -3.04160 D2 0.49171 -0.00054 0.00000 -0.00157 -0.00158 0.49013 D3 -0.03647 0.00048 0.00000 0.00752 0.00752 -0.02896 D4 -2.78207 -0.00020 0.00000 0.00166 0.00165 -2.78042 D5 0.00753 0.00065 0.00000 0.01410 0.01410 0.02163 D6 2.98986 0.00050 0.00000 0.01192 0.01192 3.00178 D7 -3.00336 0.00031 0.00000 0.01092 0.01091 -2.99245 D8 -0.02103 0.00016 0.00000 0.00874 0.00873 -0.01230 D9 -0.44657 0.00014 0.00000 -0.02466 -0.02466 -0.47122 D10 2.69102 0.00025 0.00000 -0.03504 -0.03505 2.65597 D11 3.07527 -0.00049 0.00000 -0.03060 -0.03059 3.04468 D12 -0.07033 -0.00038 0.00000 -0.04097 -0.04098 -0.11131 D13 2.91113 -0.00005 0.00000 0.00599 0.00599 2.91712 D14 -0.07025 0.00009 0.00000 0.00812 0.00812 -0.06213 D15 1.17683 0.00021 0.00000 -0.00690 -0.00691 1.16993 D16 -1.80454 0.00035 0.00000 -0.00477 -0.00478 -1.80932 D17 -0.53248 0.00018 0.00000 0.00005 0.00006 -0.53242 D18 2.76933 0.00032 0.00000 0.00218 0.00219 2.77152 D19 -1.12493 0.00122 0.00000 0.00511 0.00512 -1.11981 D20 3.03002 0.00084 0.00000 0.00391 0.00393 3.03395 D21 0.97083 0.00132 0.00000 0.00697 0.00694 0.97776 D22 0.54227 -0.00044 0.00000 -0.02606 -0.02609 0.51618 D23 -2.57904 -0.00050 0.00000 -0.03313 -0.03318 -2.61222 D24 -2.89082 0.00001 0.00000 -0.03108 -0.03108 -2.92189 D25 0.27106 -0.00005 0.00000 -0.03815 -0.03816 0.23289 D26 -1.19350 0.00157 0.00000 -0.01455 -0.01456 -1.20806 D27 1.96837 0.00152 0.00000 -0.02163 -0.02164 1.94673 D28 -1.86535 0.00094 0.00000 0.01928 0.01928 -1.84607 D29 -0.05577 0.00056 0.00000 0.03675 0.03675 -0.01902 D30 3.08993 0.00044 0.00000 0.04736 0.04735 3.13728 D31 3.06468 0.00063 0.00000 0.04422 0.04419 3.10887 D32 -0.07281 0.00052 0.00000 0.05482 0.05480 -0.01802 D33 3.11326 0.00004 0.00000 0.00790 0.00789 3.12115 D34 -0.02947 0.00004 0.00000 0.00701 0.00700 -0.02248 D35 -0.00607 -0.00004 0.00000 0.00005 0.00006 -0.00602 D36 3.13438 -0.00005 0.00000 -0.00085 -0.00084 3.13354 D37 0.01043 -0.00004 0.00000 0.00843 0.00845 0.01888 D38 -3.14054 -0.00004 0.00000 0.00749 0.00750 -3.13303 D39 -3.13550 0.00008 0.00000 -0.00279 -0.00281 -3.13830 D40 -0.00328 0.00008 0.00000 -0.00373 -0.00375 -0.00702 Item Value Threshold Converged? Maximum Force 0.002355 0.000450 NO RMS Force 0.000662 0.000300 NO Maximum Displacement 0.099038 0.001800 NO RMS Displacement 0.031418 0.001200 NO Predicted change in Energy=-9.670941D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513196 1.531406 -0.013325 2 6 0 1.389319 0.154066 -0.123988 3 6 0 2.585735 1.561728 -2.162241 4 6 0 2.136556 2.262470 -1.045235 5 1 0 1.028811 2.066561 0.803995 6 1 0 2.125590 3.346760 -1.034103 7 1 0 2.882701 2.085893 -3.072689 8 1 0 0.828391 -0.411590 0.620613 9 8 0 0.845489 1.064289 -2.792311 10 8 0 -0.346200 -1.196890 -2.155656 11 16 0 -0.007160 0.177856 -1.984155 12 6 0 3.037838 0.152428 -2.010499 13 6 0 2.378701 -0.608753 -0.916320 14 6 0 2.658346 -1.890866 -0.638352 15 1 0 2.177216 -2.444233 0.154612 16 1 0 3.378317 -2.479306 -1.186899 17 6 0 3.985231 -0.352406 -2.812365 18 1 0 4.359260 -1.363789 -2.728942 19 1 0 4.452727 0.207705 -3.609528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387321 0.000000 3 C 2.401896 2.750891 0.000000 4 C 1.409919 2.419179 1.393020 0.000000 5 H 1.090427 2.156098 3.387835 2.164516 0.000000 6 H 2.170835 3.400544 2.161196 1.084402 2.494081 7 H 3.397456 3.828444 1.091720 2.167598 4.297204 8 H 2.155474 1.090430 3.837515 3.411296 2.492996 9 O 2.895997 2.871273 1.916479 2.480881 3.737857 10 O 3.935802 2.994125 4.025700 4.400487 4.615225 11 S 2.833329 2.326143 2.944473 3.134120 3.523383 12 C 2.866151 2.505303 1.487799 2.489241 3.952401 13 C 2.478868 1.479379 2.511209 2.884298 3.455285 14 C 3.662510 2.461046 3.774641 4.205713 4.516302 15 H 4.034208 2.729388 4.645688 4.857400 4.699766 16 H 4.576217 3.467065 4.231953 4.903720 5.490787 17 C 4.182623 3.771292 2.458690 3.657585 5.260217 18 H 4.884344 4.232047 3.467736 4.574390 5.944816 19 H 4.829670 4.640726 2.722807 4.020237 5.887082 6 7 8 9 10 6 H 0.000000 7 H 2.513729 0.000000 8 H 4.306507 4.908980 0.000000 9 O 3.152718 2.296197 3.718408 0.000000 10 O 5.292672 4.695041 3.115129 2.634081 0.000000 11 S 3.936137 3.629987 2.798287 1.471696 1.426285 12 C 3.462556 2.211470 3.481742 2.499823 3.646018 13 C 3.965353 3.487844 2.191917 2.944342 3.050728 14 C 5.279505 4.668077 2.668706 4.081536 3.436730 15 H 5.911963 5.606712 2.483572 4.771539 3.641542 16 H 5.961184 4.964159 3.747623 4.642158 4.056489 17 C 4.506030 2.688614 4.664170 3.444620 4.461582 18 H 5.481882 3.768116 4.959158 4.271553 4.743191 19 H 4.679962 2.506146 5.604769 3.796544 5.207334 11 12 13 14 15 11 S 0.000000 12 C 3.045219 0.000000 13 C 2.729718 1.486972 0.000000 14 C 3.632592 2.490353 1.341373 0.000000 15 H 4.027552 3.488700 2.134591 1.080043 0.000000 16 H 4.376937 2.778537 2.138086 1.079594 1.800979 17 C 4.111727 1.339926 2.498327 2.975536 4.055565 18 H 4.690097 2.135704 2.788959 2.746176 3.774064 19 H 4.746928 2.135851 3.495934 4.056069 5.136095 16 17 18 19 16 H 0.000000 17 C 2.744847 0.000000 18 H 2.141150 1.081551 0.000000 19 H 3.774058 1.080623 1.803819 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216373 -1.281308 1.585623 2 6 0 0.271163 0.098880 1.456252 3 6 0 -0.906918 -1.389681 -0.534655 4 6 0 -0.396796 -2.054148 0.578343 5 1 0 0.746197 -1.782463 2.396277 6 1 0 -0.333504 -3.136455 0.601454 7 1 0 -1.201064 -1.938780 -1.431215 8 1 0 0.822743 0.699937 2.179805 9 8 0 0.791122 -0.817704 -1.214651 10 8 0 1.888422 1.505556 -0.634326 11 16 0 1.620183 0.118455 -0.438664 12 6 0 -1.422229 -0.001769 -0.387341 13 6 0 -0.773225 0.803640 0.680927 14 6 0 -1.107065 2.074330 0.951442 15 1 0 -0.633366 2.659911 1.725520 16 1 0 -1.867962 2.620830 0.414883 17 6 0 -2.412541 0.447204 -1.170352 18 1 0 -2.832496 1.440554 -1.088828 19 1 0 -2.872406 -0.144515 -1.948901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2970060 1.1014619 0.9354424 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 349.5569939917 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\yts15\Desktop\Transition States\TS comp EX3extension-20171120T181434Z-001\TS comp EX3extension\ytsTSoptts EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999330 0.009240 -0.001423 -0.035380 Ang= 4.19 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) = 0.953622107994E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093531 0.000068004 0.000063327 2 6 -0.000036003 0.000012290 -0.000106495 3 6 -0.000100924 -0.000072721 -0.000055960 4 6 0.000011764 -0.000018286 0.000074578 5 1 -0.000008537 0.000001239 0.000005512 6 1 0.000024457 0.000008051 0.000010159 7 1 0.000000364 0.000021436 0.000015944 8 1 -0.000019122 -0.000008752 -0.000016026 9 8 0.000068778 -0.000022336 -0.000043374 10 8 0.000006186 -0.000029494 -0.000003070 11 16 0.000016031 -0.000021542 0.000027758 12 6 -0.000057453 0.000061114 0.000049375 13 6 -0.000031202 0.000031356 -0.000022106 14 6 0.000012180 -0.000018743 0.000059487 15 1 -0.000000607 0.000000218 0.000000950 16 1 0.000000887 -0.000007896 -0.000003060 17 6 0.000010541 0.000004229 -0.000052946 18 1 0.000006570 -0.000005731 -0.000003263 19 1 0.000002559 -0.000002438 -0.000000791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106495 RMS 0.000038770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174272 RMS 0.000043428 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07167 0.00202 0.00960 0.01095 0.01404 Eigenvalues --- 0.01641 0.01822 0.01933 0.01946 0.02107 Eigenvalues --- 0.02465 0.02853 0.04278 0.04414 0.04699 Eigenvalues --- 0.04901 0.06911 0.07772 0.08407 0.08540 Eigenvalues --- 0.08603 0.10196 0.10457 0.10686 0.10811 Eigenvalues --- 0.10926 0.13918 0.14756 0.14891 0.15995 Eigenvalues --- 0.18126 0.20410 0.26025 0.26398 0.26851 Eigenvalues --- 0.26907 0.27229 0.27936 0.28026 0.28077 Eigenvalues --- 0.29244 0.36925 0.37536 0.39269 0.45699 Eigenvalues --- 0.50669 0.57320 0.61800 0.74950 0.75858 Eigenvalues --- 0.78061 Eigenvectors required to have negative eigenvalues: R8 R11 D9 D2 D17 1 0.77623 -0.20486 0.18923 -0.18147 0.16836 R2 D4 R6 D22 D10 1 0.15706 -0.15630 -0.14811 -0.14597 0.14091 RFO step: Lambda0=1.929925704D-07 Lambda=-1.96314065D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00519291 RMS(Int)= 0.00000545 Iteration 2 RMS(Cart)= 0.00000967 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62166 0.00001 0.00000 -0.00024 -0.00024 2.62142 R2 2.66436 -0.00007 0.00000 0.00027 0.00027 2.66463 R3 2.06061 0.00001 0.00000 -0.00001 -0.00001 2.06060 R4 2.06061 0.00000 0.00000 0.00001 0.00001 2.06063 R5 2.79562 -0.00002 0.00000 0.00004 0.00004 2.79566 R6 2.63243 0.00006 0.00000 -0.00037 -0.00037 2.63205 R7 2.06305 0.00000 0.00000 -0.00002 -0.00002 2.06303 R8 3.62162 -0.00006 0.00000 0.00306 0.00306 3.62468 R9 2.81153 -0.00007 0.00000 -0.00022 -0.00022 2.81131 R10 2.04922 0.00001 0.00000 0.00008 0.00008 2.04931 R11 2.78110 0.00003 0.00000 -0.00045 -0.00045 2.78065 R12 2.69529 0.00003 0.00000 0.00001 0.00001 2.69530 R13 2.80997 0.00001 0.00000 0.00002 0.00002 2.80999 R14 2.53209 0.00005 0.00000 0.00012 0.00012 2.53221 R15 2.53483 0.00004 0.00000 0.00001 0.00001 2.53484 R16 2.04099 0.00000 0.00000 -0.00001 -0.00001 2.04097 R17 2.04014 0.00001 0.00000 0.00001 0.00001 2.04015 R18 2.04384 0.00001 0.00000 0.00002 0.00002 2.04385 R19 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 A1 2.08965 -0.00005 0.00000 -0.00037 -0.00038 2.08927 A2 2.10293 0.00002 0.00000 0.00024 0.00024 2.10317 A3 2.08347 0.00003 0.00000 0.00007 0.00007 2.08354 A4 2.10189 -0.00001 0.00000 0.00028 0.00028 2.10217 A5 2.08855 0.00002 0.00000 -0.00059 -0.00059 2.08796 A6 2.02892 -0.00002 0.00000 0.00006 0.00006 2.02898 A7 2.11169 -0.00005 0.00000 -0.00040 -0.00040 2.11129 A8 1.67236 0.00016 0.00000 0.00132 0.00132 1.67369 A9 2.08598 0.00001 0.00000 0.00048 0.00048 2.08647 A10 1.66840 0.00002 0.00000 0.00013 0.00013 1.66853 A11 2.04563 0.00003 0.00000 0.00017 0.00017 2.04580 A12 1.63444 -0.00017 0.00000 -0.00236 -0.00236 1.63208 A13 2.05851 0.00002 0.00000 0.00028 0.00028 2.05879 A14 2.10189 -0.00002 0.00000 -0.00022 -0.00022 2.10168 A15 2.11119 -0.00001 0.00000 -0.00005 -0.00005 2.11115 A16 2.09658 -0.00011 0.00000 -0.00093 -0.00093 2.09565 A17 2.28134 -0.00002 0.00000 -0.00014 -0.00014 2.28120 A18 2.01002 -0.00003 0.00000 0.00006 0.00006 2.01008 A19 2.10680 -0.00002 0.00000 -0.00003 -0.00002 2.10677 A20 2.16628 0.00005 0.00000 -0.00002 -0.00002 2.16627 A21 2.01153 0.00000 0.00000 -0.00007 -0.00008 2.01146 A22 2.11916 -0.00005 0.00000 -0.00030 -0.00030 2.11886 A23 2.15239 0.00005 0.00000 0.00035 0.00036 2.15275 A24 2.15196 0.00000 0.00000 -0.00002 -0.00002 2.15193 A25 2.15882 0.00001 0.00000 0.00001 0.00001 2.15883 A26 1.97237 0.00000 0.00000 0.00001 0.00001 1.97238 A27 2.15397 0.00001 0.00000 0.00003 0.00003 2.15400 A28 2.15563 0.00000 0.00000 -0.00002 -0.00002 2.15561 A29 1.97358 -0.00001 0.00000 -0.00001 -0.00001 1.97357 D1 -3.04160 0.00003 0.00000 0.00073 0.00073 -3.04087 D2 0.49013 0.00006 0.00000 0.00146 0.00146 0.49158 D3 -0.02896 -0.00002 0.00000 0.00015 0.00015 -0.02881 D4 -2.78042 0.00001 0.00000 0.00088 0.00088 -2.77954 D5 0.02163 -0.00004 0.00000 0.00069 0.00069 0.02232 D6 3.00178 -0.00005 0.00000 0.00080 0.00080 3.00258 D7 -2.99245 0.00001 0.00000 0.00125 0.00125 -2.99120 D8 -0.01230 0.00000 0.00000 0.00136 0.00136 -0.01094 D9 -0.47122 -0.00004 0.00000 -0.00519 -0.00519 -0.47641 D10 2.65597 -0.00005 0.00000 -0.00641 -0.00641 2.64956 D11 3.04468 -0.00001 0.00000 -0.00455 -0.00455 3.04013 D12 -0.11131 -0.00002 0.00000 -0.00576 -0.00576 -0.11708 D13 2.91712 0.00000 0.00000 -0.00026 -0.00026 2.91686 D14 -0.06213 0.00001 0.00000 -0.00035 -0.00035 -0.06248 D15 1.16993 -0.00012 0.00000 -0.00116 -0.00116 1.16877 D16 -1.80932 -0.00011 0.00000 -0.00125 -0.00125 -1.81057 D17 -0.53242 -0.00002 0.00000 0.00072 0.00072 -0.53169 D18 2.77152 0.00000 0.00000 0.00063 0.00063 2.77215 D19 -1.11981 -0.00004 0.00000 -0.00053 -0.00053 -1.12034 D20 3.03395 -0.00003 0.00000 -0.00038 -0.00038 3.03356 D21 0.97776 -0.00004 0.00000 -0.00023 -0.00023 0.97753 D22 0.51618 0.00003 0.00000 -0.00448 -0.00448 0.51169 D23 -2.61222 0.00002 0.00000 -0.00587 -0.00587 -2.61810 D24 -2.92189 0.00001 0.00000 -0.00364 -0.00364 -2.92553 D25 0.23289 0.00000 0.00000 -0.00503 -0.00503 0.22786 D26 -1.20806 -0.00005 0.00000 -0.00472 -0.00472 -1.21277 D27 1.94673 -0.00007 0.00000 -0.00611 -0.00611 1.94063 D28 -1.84607 0.00002 0.00000 0.00109 0.00109 -1.84498 D29 -0.01902 -0.00002 0.00000 0.00633 0.00633 -0.01269 D30 3.13728 -0.00001 0.00000 0.00758 0.00758 -3.13833 D31 3.10887 -0.00001 0.00000 0.00777 0.00777 3.11664 D32 -0.01802 0.00000 0.00000 0.00902 0.00902 -0.00900 D33 3.12115 0.00001 0.00000 0.00120 0.00120 3.12235 D34 -0.02248 0.00001 0.00000 0.00120 0.00120 -0.02128 D35 -0.00602 -0.00001 0.00000 -0.00032 -0.00032 -0.00633 D36 3.13354 -0.00001 0.00000 -0.00032 -0.00032 3.13322 D37 0.01888 0.00001 0.00000 0.00099 0.00099 0.01987 D38 -3.13303 0.00000 0.00000 0.00105 0.00105 -3.13198 D39 -3.13830 -0.00001 0.00000 -0.00033 -0.00033 -3.13863 D40 -0.00702 -0.00001 0.00000 -0.00027 -0.00027 -0.00729 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.015866 0.001800 NO RMS Displacement 0.005194 0.001200 NO Predicted change in Energy=-8.850694D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512014 1.530763 -0.012352 2 6 0 1.387147 0.153809 -0.125096 3 6 0 2.587670 1.562790 -2.159858 4 6 0 2.137980 2.262308 -1.042536 5 1 0 1.026299 2.065521 0.804434 6 1 0 2.128637 3.346638 -1.029723 7 1 0 2.886341 2.088331 -3.068938 8 1 0 0.823899 -0.412550 0.617225 9 8 0 0.847287 1.065336 -2.794454 10 8 0 -0.342021 -1.197881 -2.161816 11 16 0 -0.005341 0.177231 -1.988548 12 6 0 3.036787 0.152397 -2.010587 13 6 0 2.378765 -0.608285 -0.915374 14 6 0 2.661901 -1.888809 -0.633611 15 1 0 2.181582 -2.441396 0.160377 16 1 0 3.384206 -2.476617 -1.179775 17 6 0 3.979780 -0.354420 -2.816481 18 1 0 4.350864 -1.367116 -2.735752 19 1 0 4.446270 0.205278 -3.614523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387194 0.000000 3 C 2.402050 2.750771 0.000000 4 C 1.410060 2.418929 1.392823 0.000000 5 H 1.090423 2.156126 3.387867 2.164684 0.000000 6 H 2.170868 3.400340 2.161025 1.084446 2.494101 7 H 3.397407 3.828337 1.091707 2.167168 4.296892 8 H 2.155536 1.090436 3.837322 3.411228 2.493361 9 O 2.898030 2.871899 1.918100 2.483515 3.739573 10 O 3.937403 2.994214 4.025469 4.401830 4.617438 11 S 2.835448 2.326376 2.944966 3.136289 3.525715 12 C 2.866666 2.505273 1.487682 2.489318 3.953030 13 C 2.478352 1.479402 2.511165 2.883479 3.454871 14 C 3.660830 2.460868 3.774715 4.203984 4.514409 15 H 4.031899 2.729049 4.645633 4.855279 4.696998 16 H 4.574613 3.466949 4.232239 4.901972 5.488882 17 C 4.184128 3.771418 2.458622 3.658740 5.262147 18 H 4.886071 4.232299 3.467688 4.575649 5.947154 19 H 4.831398 4.640795 2.722734 4.021777 5.889302 6 7 8 9 10 6 H 0.000000 7 H 2.513135 0.000000 8 H 4.306538 4.908754 0.000000 9 O 3.156022 2.297738 3.718097 0.000000 10 O 5.295134 4.695145 3.114351 2.633788 0.000000 11 S 3.939333 3.630615 2.797415 1.471458 1.426292 12 C 3.462659 2.211466 3.481585 2.498363 3.641767 13 C 3.964474 3.488153 2.191980 2.945738 3.050233 14 C 5.277421 4.668922 2.668742 4.085222 3.440399 15 H 5.909355 5.607459 2.483592 4.775829 3.647943 16 H 5.958966 4.965437 3.747633 4.646351 4.060092 17 C 4.507446 2.688193 4.664044 3.439288 4.451739 18 H 5.483458 3.767752 4.959147 4.265597 4.730879 19 H 4.681961 2.505380 5.604549 3.790104 5.196821 11 12 13 14 15 11 S 0.000000 12 C 3.042309 0.000000 13 C 2.729963 1.486985 0.000000 14 C 3.635733 2.490607 1.341379 0.000000 15 H 4.032086 3.488872 2.134577 1.080036 0.000000 16 H 4.380189 2.778968 2.138104 1.079601 1.800987 17 C 4.104792 1.339987 2.498381 2.975916 4.055943 18 H 4.681863 2.135786 2.789047 2.746590 3.774577 19 H 4.739348 2.135895 3.495979 4.056477 5.136494 16 17 18 19 16 H 0.000000 17 C 2.745403 0.000000 18 H 2.141609 1.081561 0.000000 19 H 3.774724 1.080623 1.803819 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216298 -1.283489 1.585535 2 6 0 0.270079 0.096690 1.457005 3 6 0 -0.904420 -1.391259 -0.536309 4 6 0 -0.395563 -2.055889 0.576924 5 1 0 0.746192 -1.784954 2.395947 6 1 0 -0.332109 -3.138236 0.599719 7 1 0 -1.196979 -1.940466 -1.433307 8 1 0 0.821050 0.697982 2.180835 9 8 0 0.794420 -0.815109 -1.215353 10 8 0 1.883806 1.510660 -0.631510 11 16 0 1.619793 0.122490 -0.437628 12 6 0 -1.419542 -0.003292 -0.390040 13 6 0 -0.775658 0.800476 0.682570 14 6 0 -1.115622 2.068338 0.958701 15 1 0 -0.645612 2.652322 1.736217 16 1 0 -1.878309 2.613944 0.423761 17 6 0 -2.404404 0.447782 -1.178801 18 1 0 -2.823403 1.441694 -1.099103 19 1 0 -2.860341 -0.142663 -1.960620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2952576 1.1017355 0.9365956 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 349.5551560735 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\yts15\Desktop\Transition States\TS comp EX3extension-20171120T181434Z-001\TS comp EX3extension\ytsTSoptts EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000887 0.000838 -0.000914 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953542393194E-02 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024420 -0.000004588 -0.000015251 2 6 0.000031737 -0.000008259 0.000024471 3 6 0.000071374 0.000020000 0.000042528 4 6 -0.000025121 0.000003100 -0.000032041 5 1 0.000001809 0.000000663 -0.000000399 6 1 0.000007036 -0.000000041 0.000004691 7 1 -0.000011881 -0.000006065 -0.000009335 8 1 -0.000006012 -0.000000125 -0.000000852 9 8 -0.000024642 -0.000002866 0.000009080 10 8 -0.000002526 0.000001228 -0.000001820 11 16 -0.000015768 0.000010086 -0.000005005 12 6 -0.000015269 -0.000012601 -0.000014281 13 6 0.000002740 -0.000006974 -0.000014732 14 6 0.000004683 0.000002613 0.000007446 15 1 0.000000077 -0.000000122 -0.000000387 16 1 -0.000001344 -0.000001037 -0.000001643 17 6 0.000008360 0.000005081 0.000008336 18 1 0.000000070 0.000000177 -0.000000512 19 1 -0.000000903 -0.000000268 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071374 RMS 0.000015718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056768 RMS 0.000012552 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07136 0.00204 0.01026 0.01121 0.01308 Eigenvalues --- 0.01654 0.01826 0.01901 0.01942 0.02115 Eigenvalues --- 0.02444 0.02855 0.04248 0.04415 0.04680 Eigenvalues --- 0.04945 0.06957 0.07761 0.08447 0.08541 Eigenvalues --- 0.08605 0.10203 0.10456 0.10687 0.10811 Eigenvalues --- 0.10926 0.13934 0.14854 0.15006 0.16019 Eigenvalues --- 0.18263 0.20671 0.26026 0.26401 0.26851 Eigenvalues --- 0.26908 0.27231 0.27936 0.28028 0.28081 Eigenvalues --- 0.29428 0.36937 0.37525 0.39288 0.45709 Eigenvalues --- 0.50686 0.57305 0.61923 0.75188 0.76014 Eigenvalues --- 0.78458 Eigenvectors required to have negative eigenvalues: R8 R11 D9 D2 D17 1 -0.77959 0.20491 -0.18698 0.18169 -0.16466 R2 D4 R6 D22 D10 1 -0.15668 0.15588 0.15033 0.14502 -0.13637 RFO step: Lambda0=2.691380054D-08 Lambda=-7.27515945D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041745 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62142 0.00001 0.00000 0.00010 0.00010 2.62152 R2 2.66463 0.00001 0.00000 -0.00009 -0.00009 2.66454 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.06063 0.00000 0.00000 0.00001 0.00001 2.06064 R5 2.79566 0.00000 0.00000 0.00001 0.00001 2.79568 R6 2.63205 -0.00002 0.00000 0.00009 0.00009 2.63214 R7 2.06303 0.00000 0.00000 0.00001 0.00001 2.06304 R8 3.62468 0.00004 0.00000 -0.00045 -0.00045 3.62423 R9 2.81131 0.00001 0.00000 0.00001 0.00001 2.81133 R10 2.04931 0.00000 0.00000 -0.00001 -0.00001 2.04929 R11 2.78065 0.00000 0.00000 0.00013 0.00013 2.78078 R12 2.69530 0.00000 0.00000 0.00004 0.00004 2.69534 R13 2.80999 -0.00001 0.00000 -0.00002 -0.00002 2.80997 R14 2.53221 0.00000 0.00000 -0.00001 -0.00001 2.53220 R15 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R19 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 A1 2.08927 0.00001 0.00000 0.00003 0.00003 2.08930 A2 2.10317 0.00000 0.00000 -0.00004 -0.00004 2.10313 A3 2.08354 0.00000 0.00000 0.00002 0.00002 2.08356 A4 2.10217 0.00000 0.00000 -0.00005 -0.00005 2.10213 A5 2.08796 0.00000 0.00000 0.00002 0.00002 2.08797 A6 2.02898 0.00000 0.00000 0.00001 0.00001 2.02899 A7 2.11129 0.00001 0.00000 0.00006 0.00006 2.11135 A8 1.67369 -0.00004 0.00000 -0.00031 -0.00031 1.67338 A9 2.08647 0.00001 0.00000 0.00000 0.00000 2.08646 A10 1.66853 -0.00001 0.00000 -0.00011 -0.00011 1.66842 A11 2.04580 -0.00001 0.00000 -0.00002 -0.00002 2.04579 A12 1.63208 0.00004 0.00000 0.00031 0.00031 1.63239 A13 2.05879 -0.00001 0.00000 -0.00008 -0.00008 2.05871 A14 2.10168 0.00001 0.00000 0.00008 0.00008 2.10176 A15 2.11115 0.00000 0.00000 0.00003 0.00003 2.11117 A16 2.09565 0.00006 0.00000 0.00019 0.00019 2.09584 A17 2.28120 0.00000 0.00000 -0.00012 -0.00012 2.28108 A18 2.01008 0.00001 0.00000 -0.00001 -0.00001 2.01007 A19 2.10677 -0.00001 0.00000 -0.00003 -0.00003 2.10675 A20 2.16627 0.00000 0.00000 0.00003 0.00003 2.16630 A21 2.01146 -0.00001 0.00000 -0.00003 -0.00003 2.01143 A22 2.11886 0.00000 0.00000 0.00001 0.00001 2.11887 A23 2.15275 0.00001 0.00000 0.00002 0.00002 2.15277 A24 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A27 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A28 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A29 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 D1 -3.04087 0.00000 0.00000 -0.00007 -0.00007 -3.04094 D2 0.49158 -0.00002 0.00000 -0.00001 -0.00001 0.49158 D3 -0.02881 0.00001 0.00000 0.00005 0.00005 -0.02876 D4 -2.77954 0.00000 0.00000 0.00012 0.00012 -2.77942 D5 0.02232 0.00001 0.00000 0.00002 0.00002 0.02235 D6 3.00258 0.00002 0.00000 0.00025 0.00025 3.00283 D7 -2.99120 0.00000 0.00000 -0.00009 -0.00009 -2.99130 D8 -0.01094 0.00001 0.00000 0.00013 0.00013 -0.01081 D9 -0.47641 0.00001 0.00000 0.00013 0.00013 -0.47628 D10 2.64956 0.00001 0.00000 0.00002 0.00002 2.64959 D11 3.04013 0.00000 0.00000 0.00021 0.00021 3.04034 D12 -0.11708 0.00000 0.00000 0.00010 0.00010 -0.11698 D13 2.91686 0.00000 0.00000 -0.00029 -0.00029 2.91657 D14 -0.06248 -0.00001 0.00000 -0.00053 -0.00053 -0.06301 D15 1.16877 0.00003 0.00000 0.00002 0.00002 1.16878 D16 -1.81057 0.00003 0.00000 -0.00022 -0.00022 -1.81079 D17 -0.53169 0.00000 0.00000 -0.00016 -0.00016 -0.53185 D18 2.77215 0.00000 0.00000 -0.00040 -0.00040 2.77176 D19 -1.12034 0.00001 0.00000 -0.00008 -0.00008 -1.12042 D20 3.03356 0.00001 0.00000 -0.00006 -0.00006 3.03351 D21 0.97753 0.00001 0.00000 -0.00007 -0.00007 0.97746 D22 0.51169 -0.00001 0.00000 0.00029 0.00029 0.51198 D23 -2.61810 0.00000 0.00000 0.00065 0.00065 -2.61745 D24 -2.92553 0.00000 0.00000 0.00043 0.00043 -2.92511 D25 0.22786 0.00001 0.00000 0.00079 0.00079 0.22865 D26 -1.21277 0.00001 0.00000 0.00046 0.00046 -1.21231 D27 1.94063 0.00002 0.00000 0.00083 0.00083 1.94145 D28 -1.84498 -0.00001 0.00000 0.00010 0.00010 -1.84488 D29 -0.01269 0.00001 0.00000 -0.00024 -0.00024 -0.01293 D30 -3.13833 0.00001 0.00000 -0.00013 -0.00013 -3.13846 D31 3.11664 0.00000 0.00000 -0.00062 -0.00062 3.11602 D32 -0.00900 0.00000 0.00000 -0.00051 -0.00051 -0.00950 D33 3.12235 0.00000 0.00000 -0.00018 -0.00018 3.12217 D34 -0.02128 0.00000 0.00000 -0.00025 -0.00025 -0.02153 D35 -0.00633 0.00000 0.00000 0.00021 0.00021 -0.00612 D36 3.13322 0.00000 0.00000 0.00014 0.00014 3.13336 D37 0.01987 0.00000 0.00000 0.00000 0.00000 0.01987 D38 -3.13198 0.00000 0.00000 -0.00009 -0.00009 -3.13206 D39 -3.13863 0.00000 0.00000 -0.00012 -0.00012 -3.13875 D40 -0.00729 0.00000 0.00000 -0.00020 -0.00020 -0.00750 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001410 0.001800 YES RMS Displacement 0.000417 0.001200 YES Predicted change in Energy=-2.291889D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4101 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0904 -DE/DX = 0.0 ! ! R5 R(2,13) 1.4794 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3928 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9181 -DE/DX = 0.0 ! ! R9 R(3,12) 1.4877 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0844 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4715 -DE/DX = 0.0 ! ! R12 R(10,11) 1.4263 -DE/DX = 0.0 ! ! R13 R(12,13) 1.487 -DE/DX = 0.0 ! ! R14 R(12,17) 1.34 -DE/DX = 0.0 ! ! R15 R(13,14) 1.3414 -DE/DX = 0.0 ! ! R16 R(14,15) 1.08 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0796 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0816 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0806 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.7064 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.5026 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.378 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.4456 -DE/DX = 0.0 ! ! A5 A(1,2,13) 119.6312 -DE/DX = 0.0 ! ! A6 A(8,2,13) 116.252 -DE/DX = 0.0 ! ! A7 A(4,3,7) 120.9681 -DE/DX = 0.0 ! ! A8 A(4,3,9) 95.8952 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.5457 -DE/DX = 0.0 ! ! A10 A(7,3,9) 95.5999 -DE/DX = 0.0 ! ! A11 A(7,3,12) 117.2159 -DE/DX = 0.0 ! ! A12 A(9,3,12) 93.5111 -DE/DX = 0.0 ! ! A13 A(1,4,3) 117.9598 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.4171 -DE/DX = 0.0 ! ! A15 A(3,4,6) 120.9598 -DE/DX = 0.0 ! ! A16 A(3,9,11) 120.0718 -DE/DX = 0.0001 ! ! A17 A(9,11,10) 130.7033 -DE/DX = 0.0 ! ! A18 A(3,12,13) 115.1691 -DE/DX = 0.0 ! ! A19 A(3,12,17) 120.7092 -DE/DX = 0.0 ! ! A20 A(13,12,17) 124.1179 -DE/DX = 0.0 ! ! A21 A(2,13,12) 115.2481 -DE/DX = 0.0 ! ! A22 A(2,13,14) 121.402 -DE/DX = 0.0 ! ! A23 A(12,13,14) 123.3435 -DE/DX = 0.0 ! ! A24 A(13,14,15) 123.2968 -DE/DX = 0.0 ! ! A25 A(13,14,16) 123.6917 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.0092 -DE/DX = 0.0 ! ! A27 A(12,17,18) 123.4153 -DE/DX = 0.0 ! ! A28 A(12,17,19) 123.5073 -DE/DX = 0.0 ! ! A29 A(18,17,19) 113.0773 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -174.2293 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) 28.1657 -DE/DX = 0.0 ! ! D3 D(5,1,2,8) -1.6509 -DE/DX = 0.0 ! ! D4 D(5,1,2,13) -159.256 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 1.279 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) 172.0352 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -171.3832 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) -0.627 -DE/DX = 0.0 ! ! D9 D(1,2,13,12) -27.2965 -DE/DX = 0.0 ! ! D10 D(1,2,13,14) 151.8088 -DE/DX = 0.0 ! ! D11 D(8,2,13,12) 174.1867 -DE/DX = 0.0 ! ! D12 D(8,2,13,14) -6.708 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) 167.1238 -DE/DX = 0.0 ! ! D14 D(7,3,4,6) -3.5798 -DE/DX = 0.0 ! ! D15 D(9,3,4,1) 66.9653 -DE/DX = 0.0 ! ! D16 D(9,3,4,6) -103.7383 -DE/DX = 0.0 ! ! D17 D(12,3,4,1) -30.4637 -DE/DX = 0.0 ! ! D18 D(12,3,4,6) 158.8327 -DE/DX = 0.0 ! ! D19 D(4,3,9,11) -64.1907 -DE/DX = 0.0 ! ! D20 D(7,3,9,11) 173.8105 -DE/DX = 0.0 ! ! D21 D(12,3,9,11) 56.0084 -DE/DX = 0.0 ! ! D22 D(4,3,12,13) 29.3177 -DE/DX = 0.0 ! ! D23 D(4,3,12,17) -150.006 -DE/DX = 0.0 ! ! D24 D(7,3,12,13) -167.6208 -DE/DX = 0.0 ! ! D25 D(7,3,12,17) 13.0555 -DE/DX = 0.0 ! ! D26 D(9,3,12,13) -69.4867 -DE/DX = 0.0 ! ! D27 D(9,3,12,17) 111.1896 -DE/DX = 0.0 ! ! D28 D(3,9,11,10) -105.7097 -DE/DX = 0.0 ! ! D29 D(3,12,13,2) -0.7271 -DE/DX = 0.0 ! ! D30 D(3,12,13,14) -179.813 -DE/DX = 0.0 ! ! D31 D(17,12,13,2) 178.5705 -DE/DX = 0.0 ! ! D32 D(17,12,13,14) -0.5154 -DE/DX = 0.0 ! ! D33 D(3,12,17,18) 178.8977 -DE/DX = 0.0 ! ! D34 D(3,12,17,19) -1.2193 -DE/DX = 0.0 ! ! D35 D(13,12,17,18) -0.3629 -DE/DX = 0.0 ! ! D36 D(13,12,17,19) 179.5201 -DE/DX = 0.0 ! ! D37 D(2,13,14,15) 1.1382 -DE/DX = 0.0 ! ! D38 D(2,13,14,16) -179.4492 -DE/DX = 0.0 ! ! D39 D(12,13,14,15) -179.8304 -DE/DX = 0.0 ! ! D40 D(12,13,14,16) -0.4178 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512014 1.530763 -0.012352 2 6 0 1.387147 0.153809 -0.125096 3 6 0 2.587670 1.562790 -2.159858 4 6 0 2.137980 2.262308 -1.042536 5 1 0 1.026299 2.065521 0.804434 6 1 0 2.128637 3.346638 -1.029723 7 1 0 2.886341 2.088331 -3.068938 8 1 0 0.823899 -0.412550 0.617225 9 8 0 0.847287 1.065336 -2.794454 10 8 0 -0.342021 -1.197881 -2.161816 11 16 0 -0.005341 0.177231 -1.988548 12 6 0 3.036787 0.152397 -2.010587 13 6 0 2.378765 -0.608285 -0.915374 14 6 0 2.661901 -1.888809 -0.633611 15 1 0 2.181582 -2.441396 0.160377 16 1 0 3.384206 -2.476617 -1.179775 17 6 0 3.979780 -0.354420 -2.816481 18 1 0 4.350864 -1.367116 -2.735752 19 1 0 4.446270 0.205278 -3.614523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387194 0.000000 3 C 2.402050 2.750771 0.000000 4 C 1.410060 2.418929 1.392823 0.000000 5 H 1.090423 2.156126 3.387867 2.164684 0.000000 6 H 2.170868 3.400340 2.161025 1.084446 2.494101 7 H 3.397407 3.828337 1.091707 2.167168 4.296892 8 H 2.155536 1.090436 3.837322 3.411228 2.493361 9 O 2.898030 2.871899 1.918100 2.483515 3.739573 10 O 3.937403 2.994214 4.025469 4.401830 4.617438 11 S 2.835448 2.326376 2.944966 3.136289 3.525715 12 C 2.866666 2.505273 1.487682 2.489318 3.953030 13 C 2.478352 1.479402 2.511165 2.883479 3.454871 14 C 3.660830 2.460868 3.774715 4.203984 4.514409 15 H 4.031899 2.729049 4.645633 4.855279 4.696998 16 H 4.574613 3.466949 4.232239 4.901972 5.488882 17 C 4.184128 3.771418 2.458622 3.658740 5.262147 18 H 4.886071 4.232299 3.467688 4.575649 5.947154 19 H 4.831398 4.640795 2.722734 4.021777 5.889302 6 7 8 9 10 6 H 0.000000 7 H 2.513135 0.000000 8 H 4.306538 4.908754 0.000000 9 O 3.156022 2.297738 3.718097 0.000000 10 O 5.295134 4.695145 3.114351 2.633788 0.000000 11 S 3.939333 3.630615 2.797415 1.471458 1.426292 12 C 3.462659 2.211466 3.481585 2.498363 3.641767 13 C 3.964474 3.488153 2.191980 2.945738 3.050233 14 C 5.277421 4.668922 2.668742 4.085222 3.440399 15 H 5.909355 5.607459 2.483592 4.775829 3.647943 16 H 5.958966 4.965437 3.747633 4.646351 4.060092 17 C 4.507446 2.688193 4.664044 3.439288 4.451739 18 H 5.483458 3.767752 4.959147 4.265597 4.730879 19 H 4.681961 2.505380 5.604549 3.790104 5.196821 11 12 13 14 15 11 S 0.000000 12 C 3.042309 0.000000 13 C 2.729963 1.486985 0.000000 14 C 3.635733 2.490607 1.341379 0.000000 15 H 4.032086 3.488872 2.134577 1.080036 0.000000 16 H 4.380189 2.778968 2.138104 1.079601 1.800987 17 C 4.104792 1.339987 2.498381 2.975916 4.055943 18 H 4.681863 2.135786 2.789047 2.746590 3.774577 19 H 4.739348 2.135895 3.495979 4.056477 5.136494 16 17 18 19 16 H 0.000000 17 C 2.745403 0.000000 18 H 2.141609 1.081561 0.000000 19 H 3.774724 1.080623 1.803819 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216298 -1.283489 1.585535 2 6 0 0.270079 0.096690 1.457005 3 6 0 -0.904420 -1.391259 -0.536309 4 6 0 -0.395563 -2.055889 0.576924 5 1 0 0.746192 -1.784954 2.395947 6 1 0 -0.332109 -3.138236 0.599719 7 1 0 -1.196979 -1.940466 -1.433307 8 1 0 0.821050 0.697982 2.180835 9 8 0 0.794420 -0.815109 -1.215353 10 8 0 1.883806 1.510660 -0.631510 11 16 0 1.619793 0.122490 -0.437628 12 6 0 -1.419542 -0.003292 -0.390040 13 6 0 -0.775658 0.800476 0.682570 14 6 0 -1.115622 2.068338 0.958701 15 1 0 -0.645612 2.652322 1.736217 16 1 0 -1.878309 2.613944 0.423761 17 6 0 -2.404404 0.447782 -1.178801 18 1 0 -2.823403 1.441694 -1.099103 19 1 0 -2.860341 -0.142663 -1.960620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2952576 1.1017355 0.9365956 ********************************************************************** 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 -- -1.16843 -1.10720 -1.07134 -1.01435 -0.99005 Alpha occ. eigenvalues -- -0.89902 -0.84808 -0.77211 -0.74854 -0.71658 Alpha occ. eigenvalues -- -0.63357 -0.60731 -0.60119 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53932 -0.52507 -0.51868 -0.51033 -0.49098 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36913 -0.35011 -0.30769 Alpha virt. eigenvalues -- -0.03076 -0.01505 0.02235 0.02840 0.04470 Alpha virt. eigenvalues -- 0.08419 0.10159 0.13395 0.13874 0.15208 Alpha virt. eigenvalues -- 0.16634 0.17307 0.18842 0.19594 0.20804 Alpha virt. eigenvalues -- 0.20988 0.21170 0.21470 0.21974 0.22279 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23895 0.27507 0.28506 Alpha virt. eigenvalues -- 0.29045 0.29774 0.32662 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16843 -1.10720 -1.07134 -1.01435 -0.99005 1 1 C 1S 0.09740 -0.28298 -0.16316 0.39600 -0.11295 2 1PX -0.00426 0.03990 0.03122 -0.01925 -0.03169 3 1PY 0.03261 -0.04343 -0.03452 -0.00726 -0.12224 4 1PZ -0.03767 0.08727 0.03382 -0.06431 -0.04838 5 2 C 1S 0.13603 -0.25190 -0.18803 0.16744 -0.33901 6 1PX -0.00152 0.06307 0.05364 0.03930 0.04864 7 1PY -0.01134 0.07118 0.01120 -0.16978 -0.05829 8 1PZ -0.05511 0.04928 0.02280 0.03353 0.00310 9 3 C 1S 0.08529 -0.30681 -0.16317 0.07351 0.37940 10 1PX 0.02478 -0.03351 0.03782 0.08464 -0.03941 11 1PY 0.03186 -0.05136 -0.02828 -0.11772 0.01504 12 1PZ 0.02665 -0.07935 -0.05418 0.10502 0.00063 13 4 C 1S 0.07797 -0.28533 -0.14963 0.33853 0.18685 14 1PX 0.00907 -0.00763 0.01278 0.05067 -0.06061 15 1PY 0.04378 -0.11360 -0.05619 0.06447 0.01352 16 1PZ -0.00470 0.01951 -0.00360 0.05452 -0.11478 17 5 H 1S 0.02568 -0.08304 -0.04983 0.15431 -0.04954 18 6 H 1S 0.01821 -0.08179 -0.04341 0.12601 0.07649 19 7 H 1S 0.02074 -0.09665 -0.05229 0.00665 0.17541 20 8 H 1S 0.04508 -0.06917 -0.06754 0.04975 -0.16008 21 9 O 1S 0.37409 -0.27293 0.59716 -0.10059 0.01960 22 1PX 0.09399 0.01966 0.13304 -0.02320 -0.05900 23 1PY 0.16052 -0.01292 0.12023 -0.03718 -0.02313 24 1PZ 0.11548 -0.08213 0.09271 0.00979 0.00276 25 10 O 1S 0.47370 0.42971 -0.33869 0.05207 0.09461 26 1PX -0.07199 -0.01593 0.00635 0.00253 0.00487 27 1PY -0.25712 -0.15231 0.07580 -0.01189 -0.02034 28 1PZ 0.02056 0.02000 -0.03881 0.01024 -0.00907 29 11 S 1S 0.61126 0.09333 0.11893 -0.00064 -0.01376 30 1PX -0.10420 0.14137 -0.14536 0.02201 0.02976 31 1PY 0.13470 0.27107 -0.30273 0.02914 0.03420 32 1PZ -0.12865 -0.01736 -0.14984 0.05168 -0.03980 33 1D 0 -0.03978 -0.02149 0.01110 -0.00167 -0.00920 34 1D+1 0.02010 -0.00942 0.03638 -0.00884 0.00191 35 1D-1 0.01512 -0.02114 0.04633 -0.00975 -0.00682 36 1D+2 -0.05946 -0.04308 0.01944 -0.00414 -0.00794 37 1D-2 0.05842 0.00226 0.02859 -0.00220 0.00451 38 12 C 1S 0.09641 -0.29665 -0.24430 -0.34326 0.25812 39 1PX 0.03861 -0.04824 0.00085 0.09974 -0.08180 40 1PY -0.00442 0.03581 -0.00899 -0.13138 -0.13759 41 1PZ 0.01845 -0.03498 -0.02845 0.05446 -0.14821 42 13 C 1S 0.12203 -0.26230 -0.25382 -0.26374 -0.35625 43 1PX 0.03356 -0.00491 0.00983 0.11109 -0.06799 44 1PY -0.03008 0.07156 0.01769 -0.11346 -0.12591 45 1PZ -0.01256 0.01810 0.00648 0.07667 -0.13460 46 14 C 1S 0.04179 -0.10383 -0.14567 -0.28331 -0.36013 47 1PX 0.01339 -0.01272 -0.01487 0.00354 -0.05866 48 1PY -0.02797 0.06514 0.07023 0.08496 0.10816 49 1PZ -0.00764 0.01557 0.01751 0.04939 -0.00806 50 15 H 1S 0.01454 -0.03217 -0.04942 -0.09150 -0.15499 51 16 H 1S 0.01221 -0.03655 -0.05408 -0.13039 -0.11567 52 17 C 1S 0.02796 -0.12915 -0.14392 -0.36942 0.27122 53 1PX 0.01887 -0.05778 -0.04945 -0.08630 0.05886 54 1PY -0.00559 0.02885 0.01943 0.01340 -0.08023 55 1PZ 0.01252 -0.04591 -0.04695 -0.07877 0.02175 56 18 H 1S 0.00938 -0.04274 -0.05449 -0.15695 0.07424 57 19 H 1S 0.00801 -0.04388 -0.04800 -0.13013 0.12841 6 7 8 9 10 O O O O O Eigenvalues -- -0.89902 -0.84808 -0.77211 -0.74854 -0.71658 1 1 C 1S 0.29882 0.26222 -0.04301 -0.15149 0.21143 2 1PX 0.07650 -0.01659 0.08199 -0.01037 0.11087 3 1PY 0.13488 -0.25070 0.19085 0.00729 0.01516 4 1PZ 0.09305 -0.02099 0.09148 -0.08061 0.13662 5 2 C 1S 0.26474 -0.26035 0.27558 0.04588 -0.13655 6 1PX 0.06609 0.04450 0.12060 0.06005 0.12133 7 1PY -0.15829 -0.10315 0.05330 0.10342 -0.22560 8 1PZ 0.07079 0.06082 0.16310 -0.06806 0.08525 9 3 C 1S -0.33543 -0.18359 0.25072 0.03581 0.13539 10 1PX -0.05827 0.05443 -0.02312 -0.03267 -0.13156 11 1PY 0.12481 -0.14172 -0.12678 -0.11894 0.20576 12 1PZ -0.05992 0.06642 -0.16674 0.07619 -0.11318 13 4 C 1S -0.24220 0.32340 -0.10589 0.11437 -0.23693 14 1PX 0.09564 0.09879 -0.06964 -0.05352 0.02411 15 1PY 0.02685 -0.08068 -0.00921 -0.05514 0.13165 16 1PZ 0.19831 0.16183 -0.17874 -0.08840 0.07242 17 5 H 1S 0.15836 0.17147 -0.00713 -0.11076 0.18936 18 6 H 1S -0.11860 0.19701 -0.04709 0.08134 -0.18728 19 7 H 1S -0.14879 -0.07829 0.24038 0.01708 0.07499 20 8 H 1S 0.11424 -0.11199 0.24349 0.04739 -0.06641 21 9 O 1S -0.05026 0.05063 0.13599 -0.46265 -0.15596 22 1PX 0.06756 0.08120 -0.09718 0.18365 0.01980 23 1PY 0.04195 -0.00062 -0.08552 0.16076 0.08152 24 1PZ -0.00739 -0.02129 -0.03072 0.16090 0.04608 25 10 O 1S -0.05651 0.04158 0.08326 -0.46898 -0.14914 26 1PX 0.00089 0.01636 0.00750 -0.04845 -0.00604 27 1PY -0.00395 -0.00393 0.03589 -0.22344 -0.09515 28 1PZ 0.00641 -0.01891 0.01488 0.05215 0.00172 29 11 S 1S 0.04856 -0.00910 -0.07794 0.48625 0.16517 30 1PX -0.00662 0.04608 0.00326 -0.00170 0.02102 31 1PY -0.02468 -0.02002 0.01867 -0.05945 -0.01555 32 1PZ 0.02888 -0.06762 0.04451 0.06958 -0.00787 33 1D 0 0.00808 -0.00214 0.00032 0.00772 0.00093 34 1D+1 -0.00058 0.00780 -0.00485 -0.00259 0.00357 35 1D-1 0.00379 0.00579 -0.00429 0.00636 -0.00475 36 1D+2 0.00293 -0.01170 -0.00243 0.00997 0.00393 37 1D-2 -0.00062 0.00757 -0.00101 -0.00608 0.00178 38 12 C 1S 0.11454 -0.15044 -0.23549 -0.10154 0.18763 39 1PX -0.15796 -0.17215 -0.10651 -0.04911 0.04384 40 1PY 0.10569 0.14118 -0.17711 -0.00780 -0.17912 41 1PZ -0.11533 -0.08509 -0.21672 -0.03614 -0.06270 42 13 C 1S -0.14364 -0.12563 -0.21662 -0.03472 -0.20505 43 1PX 0.04409 -0.13562 0.14327 0.08780 -0.13443 44 1PY -0.15778 0.24446 0.14872 0.02404 0.07256 45 1PZ -0.02115 0.00198 0.22562 0.04802 -0.10413 46 14 C 1S -0.31332 0.32632 0.18662 -0.00423 0.24492 47 1PX -0.01841 -0.05536 0.03907 0.02799 -0.09300 48 1PY 0.03382 0.06705 0.13308 0.01886 0.20265 49 1PZ 0.00026 -0.01788 0.10711 0.02075 0.00355 50 15 H 1S -0.13802 0.15016 0.18450 0.01918 0.16158 51 16 H 1S -0.12194 0.20297 0.08703 -0.01002 0.20650 52 17 C 1S 0.37685 0.25400 0.17502 0.10580 -0.22436 53 1PX 0.01631 -0.06086 -0.11021 -0.06738 0.15765 54 1PY -0.00810 0.06982 -0.04442 0.01543 -0.12672 55 1PZ 0.01201 -0.02090 -0.14258 -0.05522 0.09121 56 18 H 1S 0.16066 0.17274 0.08383 0.07095 -0.19839 57 19 H 1S 0.16671 0.11901 0.18433 0.08561 -0.14789 11 12 13 14 15 O O O O O Eigenvalues -- -0.63357 -0.60731 -0.60119 -0.58671 -0.54654 1 1 C 1S -0.02570 0.00243 -0.16632 0.06190 -0.01399 2 1PX -0.13841 0.17863 -0.07031 -0.10992 0.13494 3 1PY 0.20502 0.20145 0.15739 0.16860 -0.05291 4 1PZ -0.27297 0.11693 -0.09418 0.12438 0.11952 5 2 C 1S -0.02493 0.03203 0.19428 -0.00658 -0.01798 6 1PX -0.08866 0.18955 0.13244 -0.20749 0.09511 7 1PY -0.22086 -0.18542 0.05571 -0.16312 0.04546 8 1PZ -0.17330 0.10085 0.16681 0.14011 -0.00405 9 3 C 1S -0.01777 0.08529 -0.12957 0.10489 0.04552 10 1PX 0.14262 0.14174 -0.02176 -0.21260 -0.05807 11 1PY 0.10332 -0.26819 -0.00679 -0.15021 0.01228 12 1PZ 0.22030 -0.05030 0.25298 0.11527 0.01730 13 4 C 1S -0.05129 -0.05319 0.17619 -0.04400 -0.02459 14 1PX -0.00530 -0.04718 -0.10255 -0.22710 -0.02620 15 1PY 0.37516 -0.04621 -0.13172 0.11035 -0.09750 16 1PZ -0.05519 -0.27931 -0.07040 -0.06401 -0.05884 17 5 H 1S -0.25640 0.05603 -0.20657 0.00538 0.12390 18 6 H 1S -0.26496 -0.00259 0.17111 -0.10609 0.05215 19 7 H 1S -0.18597 0.13195 -0.20958 0.07793 0.01419 20 8 H 1S -0.18973 0.04851 0.23818 -0.07835 0.03626 21 9 O 1S -0.02521 0.02450 0.01027 -0.07327 -0.25978 22 1PX -0.06839 -0.07622 0.18704 0.42681 0.11848 23 1PY -0.01292 -0.11970 0.01747 0.09795 0.35941 24 1PZ 0.11527 0.05179 -0.02299 -0.17457 0.32384 25 10 O 1S 0.06900 -0.03779 0.11001 0.05875 0.29034 26 1PX -0.01211 0.00810 0.06272 0.18300 -0.17731 27 1PY 0.06420 -0.05205 0.11263 0.00589 0.49741 28 1PZ 0.01496 0.06032 -0.03368 -0.25418 -0.10865 29 11 S 1S -0.03185 0.05651 -0.05921 -0.02818 -0.06485 30 1PX -0.06200 0.02488 0.03819 0.21776 -0.34971 31 1PY -0.01934 0.00588 -0.07830 -0.12497 -0.19342 32 1PZ 0.06146 0.10149 -0.04254 -0.35112 -0.04460 33 1D 0 -0.01042 -0.01002 0.01311 0.02750 0.01874 34 1D+1 -0.00404 -0.01056 0.00633 0.01264 0.03870 35 1D-1 -0.00602 -0.00942 0.02104 0.01384 0.03298 36 1D+2 0.00445 -0.00745 -0.00370 -0.00857 0.04228 37 1D-2 0.00694 0.00217 0.00772 0.01597 -0.00763 38 12 C 1S -0.10191 -0.05145 0.19262 -0.06050 -0.01380 39 1PX 0.10617 0.03462 -0.17827 -0.09641 0.11188 40 1PY -0.05238 0.28932 0.06618 -0.07556 -0.03548 41 1PZ 0.09402 0.14302 -0.02823 0.15012 0.02896 42 13 C 1S -0.10778 0.00352 -0.20189 0.07748 0.01243 43 1PX 0.01856 -0.20466 -0.02336 -0.15937 0.02567 44 1PY -0.13200 0.01900 -0.13041 0.00004 0.02388 45 1PZ -0.03497 -0.23202 -0.02432 0.13339 -0.08825 46 14 C 1S 0.09741 -0.04180 0.04115 -0.01142 -0.00164 47 1PX -0.11126 -0.20724 -0.09364 -0.05507 -0.00438 48 1PY 0.23965 -0.04950 0.27985 -0.15984 0.00216 49 1PZ 0.00756 -0.25397 0.07248 0.00981 -0.07386 50 15 H 1S 0.10089 -0.21070 0.13501 -0.07756 -0.03594 51 16 H 1S 0.18190 0.14784 0.13343 -0.03766 0.02815 52 17 C 1S 0.08614 -0.02148 -0.04882 0.00332 -0.00370 53 1PX -0.19227 -0.01451 0.23057 -0.13374 -0.07479 54 1PY 0.13877 0.32306 -0.04234 -0.01164 0.03680 55 1PZ -0.12273 0.13282 0.27539 -0.00273 -0.09412 56 18 H 1S 0.17564 0.20016 -0.09405 0.02873 0.04079 57 19 H 1S 0.10106 -0.17852 -0.21283 0.04767 0.05545 16 17 18 19 20 O O O O O Eigenvalues -- -0.53932 -0.52507 -0.51868 -0.51033 -0.49098 1 1 C 1S 0.02834 -0.05017 -0.02257 0.04493 0.00278 2 1PX 0.03663 0.09598 0.08068 0.02824 -0.19224 3 1PY 0.04078 -0.23765 -0.03078 -0.16044 -0.22088 4 1PZ 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44 1PY 0.30176 0.04383 -0.28504 -0.09293 0.06073 45 1PZ 0.07371 -0.05237 -0.04334 0.08584 0.04577 46 14 C 1S 0.00516 -0.01668 0.00595 -0.03884 -0.02538 47 1PX 0.13135 -0.00138 -0.08932 0.27792 -0.20256 48 1PY -0.29824 -0.05357 0.22741 0.10743 -0.02131 49 1PZ -0.01448 -0.01378 0.04696 0.35421 -0.26569 50 15 H 1S -0.08171 -0.02843 0.08727 0.28986 -0.22511 51 16 H 1S -0.17424 -0.02104 0.11522 -0.22612 0.19411 52 17 C 1S 0.00736 0.00820 -0.01623 0.03559 -0.03445 53 1PX 0.16012 -0.20420 -0.12056 0.06132 0.01433 54 1PY -0.19015 0.06502 -0.02388 0.41027 0.23050 55 1PZ 0.08677 -0.11376 -0.11217 0.28418 0.08359 56 18 H 1S -0.16838 0.10092 0.00909 0.27110 0.15719 57 19 H 1S -0.01993 0.09426 0.10255 -0.31307 -0.16082 21 22 23 24 25 O O O O O Eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42618 1 1 C 1S 0.01884 -0.01852 -0.02195 0.01483 0.01092 2 1PX -0.12877 -0.08653 -0.06727 0.07177 -0.16976 3 1PY -0.04812 0.24699 -0.00837 0.03764 -0.07967 4 1PZ 0.11681 -0.08655 0.19170 0.15012 -0.00738 5 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0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.843401 Mulliken charges: 1 1 C -0.005668 2 C -0.345729 3 C 0.122602 4 C -0.339759 5 H 0.136606 6 H 0.166714 7 H 0.143170 8 H 0.167757 9 O -0.610799 10 O -0.612369 11 S 1.169964 12 C -0.021815 13 C 0.069525 14 C -0.357994 15 H 0.161013 16 H 0.158951 17 C -0.319889 18 H 0.161121 19 H 0.156599 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130938 2 C -0.177972 3 C 0.265773 4 C -0.173045 9 O -0.610799 10 O -0.612369 11 S 1.169964 12 C -0.021815 13 C 0.069525 14 C -0.038031 17 C -0.002169 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6147 Y= -1.0767 Z= 1.4830 Tot= 1.9330 N-N= 3.495551560735D+02 E-N=-6.274441694761D+02 KE=-3.453937366588D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168430 -0.927381 2 O -1.107195 -1.027330 3 O -1.071344 -0.931123 4 O -1.014349 -1.021978 5 O -0.990052 -1.003310 6 O -0.899021 -0.909168 7 O -0.848085 -0.862470 8 O -0.772113 -0.773501 9 O -0.748539 -0.638203 10 O -0.716578 -0.719261 11 O -0.633566 -0.629360 12 O -0.607307 -0.580565 13 O -0.601186 -0.604292 14 O -0.586708 -0.497731 15 O -0.546543 -0.405633 16 O -0.539317 -0.464879 17 O -0.525066 -0.511730 18 O -0.518677 -0.434682 19 O -0.510333 -0.528897 20 O -0.490983 -0.485158 21 O -0.471891 -0.380363 22 O -0.453995 -0.435133 23 O -0.443488 -0.394756 24 O -0.433309 -0.382087 25 O -0.426182 -0.355478 26 O -0.402669 -0.386159 27 O -0.369125 -0.361209 28 O -0.350105 -0.281302 29 O -0.307691 -0.336547 30 V -0.030762 -0.281995 31 V -0.015053 -0.177740 32 V 0.022352 -0.140548 33 V 0.028395 -0.245282 34 V 0.044696 -0.247394 35 V 0.084192 -0.212041 36 V 0.101593 -0.067966 37 V 0.133950 -0.221185 38 V 0.138737 -0.224534 39 V 0.152080 -0.239699 40 V 0.166338 -0.180813 41 V 0.173074 -0.214208 42 V 0.188422 -0.249055 43 V 0.195945 -0.212928 44 V 0.208036 -0.210023 45 V 0.209879 -0.234052 46 V 0.211701 -0.217178 47 V 0.214698 -0.225453 48 V 0.219744 -0.241850 49 V 0.222787 -0.243514 50 V 0.227011 -0.244668 51 V 0.228418 -0.232251 52 V 0.238947 -0.253138 53 V 0.275072 -0.067938 54 V 0.285058 -0.126675 55 V 0.290454 -0.107156 56 V 0.297738 -0.108781 57 V 0.326619 -0.045369 Total kinetic energy from orbitals=-3.453937366588D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RPM6|ZDO|C8H8O2S1|YTS15|20-Nov-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,1.512013638,1. 5307631205,-0.0123520671|C,1.3871473432,0.1538085328,-0.1250958305|C,2 .5876701383,1.5627898459,-2.1598576891|C,2.1379796932,2.2623081044,-1. 0425359746|H,1.0262994189,2.065520676,0.8044336682|H,2.1286367322,3.34 66378105,-1.029722539|H,2.8863406215,2.0883310738,-3.068937758|H,0.823 8985688,-0.4125499528,0.6172245489|O,0.8472871754,1.0653358121,-2.7944 543263|O,-0.3420214303,-1.1978812371,-2.1618162819|S,-0.0053408617,0.1 772310979,-1.9885482478|C,3.036787338,0.1523967631,-2.0105872051|C,2.3 787646035,-0.6082847875,-0.9153735679|C,2.6619013745,-1.8888085182,-0. 6336109016|H,2.1815815377,-2.4413963769,0.1603772685|H,3.3842062598,-2 .4766174729,-1.1797745869|C,3.9797801396,-0.3544204084,-2.8164810785|H ,4.3508642425,-1.3671162271,-2.7357522993|H,4.446269617,0.2052778239,- 3.614523132||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=5.18 7e-009|RMSF=1.572e-005|Dipole=0.2757999,0.4165608,0.5733786|PG=C01 [X( C8H8O2S1)]||@ HONESTY IN A LAWYER IS LIKE A HEN'S HIND LEGS. -- MAGNUS OLESON, LAKE WOBEGON PATRIARCH, C.1875 Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 20 18:25:58 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\TS comp EX3extension-20171120T181434Z-001\TS comp EX3extension\ytsTSoptts EXO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.512013638,1.5307631205,-0.0123520671 C,0,1.3871473432,0.1538085328,-0.1250958305 C,0,2.5876701383,1.5627898459,-2.1598576891 C,0,2.1379796932,2.2623081044,-1.0425359746 H,0,1.0262994189,2.065520676,0.8044336682 H,0,2.1286367322,3.3466378105,-1.029722539 H,0,2.8863406215,2.0883310738,-3.068937758 H,0,0.8238985688,-0.4125499528,0.6172245489 O,0,0.8472871754,1.0653358121,-2.7944543263 O,0,-0.3420214303,-1.1978812371,-2.1618162819 S,0,-0.0053408617,0.1772310979,-1.9885482478 C,0,3.036787338,0.1523967631,-2.0105872051 C,0,2.3787646035,-0.6082847875,-0.9153735679 C,0,2.6619013745,-1.8888085182,-0.6336109016 H,0,2.1815815377,-2.4413963769,0.1603772685 H,0,3.3842062598,-2.4766174729,-1.1797745869 C,0,3.9797801396,-0.3544204084,-2.8164810785 H,0,4.3508642425,-1.3671162271,-2.7357522993 H,0,4.446269617,0.2052778239,-3.614523132 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4101 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0904 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.4794 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3928 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0917 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.9181 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.4877 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0844 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4715 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.4263 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.487 calculate D2E/DX2 analytically ! ! R14 R(12,17) 1.34 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.3414 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.08 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0796 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0816 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0806 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.7064 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.5026 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.378 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 120.4456 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 119.6312 calculate D2E/DX2 analytically ! ! A6 A(8,2,13) 116.252 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 120.9681 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 95.8952 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 119.5457 calculate D2E/DX2 analytically ! ! A10 A(7,3,9) 95.5999 calculate D2E/DX2 analytically ! ! A11 A(7,3,12) 117.2159 calculate D2E/DX2 analytically ! ! A12 A(9,3,12) 93.5111 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 117.9598 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 120.4171 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 120.9598 calculate D2E/DX2 analytically ! ! A16 A(3,9,11) 120.0718 calculate D2E/DX2 analytically ! ! A17 A(9,11,10) 130.7033 calculate D2E/DX2 analytically ! ! A18 A(3,12,13) 115.1691 calculate D2E/DX2 analytically ! ! A19 A(3,12,17) 120.7092 calculate D2E/DX2 analytically ! ! A20 A(13,12,17) 124.1179 calculate D2E/DX2 analytically ! ! A21 A(2,13,12) 115.2481 calculate D2E/DX2 analytically ! ! A22 A(2,13,14) 121.402 calculate D2E/DX2 analytically ! ! A23 A(12,13,14) 123.3435 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 123.2968 calculate D2E/DX2 analytically ! ! A25 A(13,14,16) 123.6917 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.0092 calculate D2E/DX2 analytically ! ! A27 A(12,17,18) 123.4153 calculate D2E/DX2 analytically ! ! A28 A(12,17,19) 123.5073 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 113.0773 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -174.2293 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) 28.1657 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) -1.6509 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,13) -159.256 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 1.279 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 172.0352 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -171.3832 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) -0.627 calculate D2E/DX2 analytically ! ! D9 D(1,2,13,12) -27.2965 calculate D2E/DX2 analytically ! ! D10 D(1,2,13,14) 151.8088 calculate D2E/DX2 analytically ! ! D11 D(8,2,13,12) 174.1867 calculate D2E/DX2 analytically ! ! D12 D(8,2,13,14) -6.708 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) 167.1238 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,6) -3.5798 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,1) 66.9653 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,6) -103.7383 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,1) -30.4637 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,6) 158.8327 calculate D2E/DX2 analytically ! ! D19 D(4,3,9,11) -64.1907 calculate D2E/DX2 analytically ! ! D20 D(7,3,9,11) 173.8105 calculate D2E/DX2 analytically ! ! D21 D(12,3,9,11) 56.0084 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,13) 29.3177 calculate D2E/DX2 analytically ! ! D23 D(4,3,12,17) -150.006 calculate D2E/DX2 analytically ! ! D24 D(7,3,12,13) -167.6208 calculate D2E/DX2 analytically ! ! D25 D(7,3,12,17) 13.0555 calculate D2E/DX2 analytically ! ! D26 D(9,3,12,13) -69.4867 calculate D2E/DX2 analytically ! ! D27 D(9,3,12,17) 111.1896 calculate D2E/DX2 analytically ! ! D28 D(3,9,11,10) -105.7097 calculate D2E/DX2 analytically ! ! D29 D(3,12,13,2) -0.7271 calculate D2E/DX2 analytically ! ! D30 D(3,12,13,14) -179.813 calculate D2E/DX2 analytically ! ! D31 D(17,12,13,2) 178.5705 calculate D2E/DX2 analytically ! ! D32 D(17,12,13,14) -0.5154 calculate D2E/DX2 analytically ! ! D33 D(3,12,17,18) 178.8977 calculate D2E/DX2 analytically ! ! D34 D(3,12,17,19) -1.2193 calculate D2E/DX2 analytically ! ! D35 D(13,12,17,18) -0.3629 calculate D2E/DX2 analytically ! ! D36 D(13,12,17,19) 179.5201 calculate D2E/DX2 analytically ! ! D37 D(2,13,14,15) 1.1382 calculate D2E/DX2 analytically ! ! D38 D(2,13,14,16) -179.4492 calculate D2E/DX2 analytically ! ! D39 D(12,13,14,15) -179.8304 calculate D2E/DX2 analytically ! ! D40 D(12,13,14,16) -0.4178 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 1.512014 1.530763 -0.012352 2 6 0 1.387147 0.153809 -0.125096 3 6 0 2.587670 1.562790 -2.159858 4 6 0 2.137980 2.262308 -1.042536 5 1 0 1.026299 2.065521 0.804434 6 1 0 2.128637 3.346638 -1.029723 7 1 0 2.886341 2.088331 -3.068938 8 1 0 0.823899 -0.412550 0.617225 9 8 0 0.847287 1.065336 -2.794454 10 8 0 -0.342021 -1.197881 -2.161816 11 16 0 -0.005341 0.177231 -1.988548 12 6 0 3.036787 0.152397 -2.010587 13 6 0 2.378765 -0.608285 -0.915374 14 6 0 2.661901 -1.888809 -0.633611 15 1 0 2.181582 -2.441396 0.160377 16 1 0 3.384206 -2.476617 -1.179775 17 6 0 3.979780 -0.354420 -2.816481 18 1 0 4.350864 -1.367116 -2.735752 19 1 0 4.446270 0.205278 -3.614523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387194 0.000000 3 C 2.402050 2.750771 0.000000 4 C 1.410060 2.418929 1.392823 0.000000 5 H 1.090423 2.156126 3.387867 2.164684 0.000000 6 H 2.170868 3.400340 2.161025 1.084446 2.494101 7 H 3.397407 3.828337 1.091707 2.167168 4.296892 8 H 2.155536 1.090436 3.837322 3.411228 2.493361 9 O 2.898030 2.871899 1.918100 2.483515 3.739573 10 O 3.937403 2.994214 4.025469 4.401830 4.617438 11 S 2.835448 2.326376 2.944966 3.136289 3.525715 12 C 2.866666 2.505273 1.487682 2.489318 3.953030 13 C 2.478352 1.479402 2.511165 2.883479 3.454871 14 C 3.660830 2.460868 3.774715 4.203984 4.514409 15 H 4.031899 2.729049 4.645633 4.855279 4.696998 16 H 4.574613 3.466949 4.232239 4.901972 5.488882 17 C 4.184128 3.771418 2.458622 3.658740 5.262147 18 H 4.886071 4.232299 3.467688 4.575649 5.947154 19 H 4.831398 4.640795 2.722734 4.021777 5.889302 6 7 8 9 10 6 H 0.000000 7 H 2.513135 0.000000 8 H 4.306538 4.908754 0.000000 9 O 3.156022 2.297738 3.718097 0.000000 10 O 5.295134 4.695145 3.114351 2.633788 0.000000 11 S 3.939333 3.630615 2.797415 1.471458 1.426292 12 C 3.462659 2.211466 3.481585 2.498363 3.641767 13 C 3.964474 3.488153 2.191980 2.945738 3.050233 14 C 5.277421 4.668922 2.668742 4.085222 3.440399 15 H 5.909355 5.607459 2.483592 4.775829 3.647943 16 H 5.958966 4.965437 3.747633 4.646351 4.060092 17 C 4.507446 2.688193 4.664044 3.439288 4.451739 18 H 5.483458 3.767752 4.959147 4.265597 4.730879 19 H 4.681961 2.505380 5.604549 3.790104 5.196821 11 12 13 14 15 11 S 0.000000 12 C 3.042309 0.000000 13 C 2.729963 1.486985 0.000000 14 C 3.635733 2.490607 1.341379 0.000000 15 H 4.032086 3.488872 2.134577 1.080036 0.000000 16 H 4.380189 2.778968 2.138104 1.079601 1.800987 17 C 4.104792 1.339987 2.498381 2.975916 4.055943 18 H 4.681863 2.135786 2.789047 2.746590 3.774577 19 H 4.739348 2.135895 3.495979 4.056477 5.136494 16 17 18 19 16 H 0.000000 17 C 2.745403 0.000000 18 H 2.141609 1.081561 0.000000 19 H 3.774724 1.080623 1.803819 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216298 -1.283489 1.585535 2 6 0 0.270079 0.096690 1.457005 3 6 0 -0.904420 -1.391259 -0.536309 4 6 0 -0.395563 -2.055889 0.576924 5 1 0 0.746192 -1.784954 2.395947 6 1 0 -0.332109 -3.138236 0.599719 7 1 0 -1.196979 -1.940466 -1.433307 8 1 0 0.821050 0.697982 2.180835 9 8 0 0.794420 -0.815109 -1.215353 10 8 0 1.883806 1.510660 -0.631510 11 16 0 1.619793 0.122490 -0.437628 12 6 0 -1.419542 -0.003292 -0.390040 13 6 0 -0.775658 0.800476 0.682570 14 6 0 -1.115622 2.068338 0.958701 15 1 0 -0.645612 2.652322 1.736217 16 1 0 -1.878309 2.613944 0.423761 17 6 0 -2.404404 0.447782 -1.178801 18 1 0 -2.823403 1.441694 -1.099103 19 1 0 -2.860341 -0.142663 -1.960620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2952576 1.1017355 0.9365956 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.408743376073 -2.425443327312 2.996226265707 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.510376064017 0.182717110657 2.753339663648 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 -1.709106251244 -2.629098284475 -1.013477119162 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 -0.747505575607 -3.885066559472 1.090227548734 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 H5 Shell 5 S 6 bf 17 - 17 1.410099073749 -3.373074682077 4.527682897492 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 H6 Shell 6 S 6 bf 18 - 18 -0.627594827261 -5.930407097987 1.133305502058 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 H7 Shell 7 S 6 bf 19 - 19 -2.261961816636 -3.666949199013 -2.708557577662 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 20 - 20 1.551559146251 1.318994191814 4.121180741961 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 O9 Shell 9 SP 6 bf 21 - 24 1.501236001670 -1.540333443888 -2.296684363352 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 O10 Shell 10 SP 6 bf 25 - 28 3.559877777164 2.854733398982 -1.193381472056 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 S11 Shell 11 SPD 6 bf 29 - 37 3.060965850313 0.231471881958 -0.826997455567 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 C12 Shell 12 SP 6 bf 38 - 41 -2.682546006248 -0.006221585408 -0.737069068095 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 C13 Shell 13 SP 6 bf 42 - 45 -1.465781433529 1.512679886997 1.289871195246 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 C14 Shell 14 SP 6 bf 46 - 49 -2.108219381061 3.908592020828 1.811682615405 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 -1.220030644466 5.012162828761 3.280974882762 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 -3.549489678130 4.939638040686 0.800793124915 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 -4.543664872760 0.846186029838 -2.227610357997 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 -5.335458761094 2.724407670524 -2.077003340842 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -5.405261845935 -0.269593254693 -3.705034719266 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 349.5551560735 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\yts15\Desktop\Transition States\TS comp EX3extension-20171120T181434Z-001\TS comp EX3extension\ytsTSoptts EXO.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) = 0.953542393182E-02 A.U. after 2 cycles NFock= 1 Conv=0.41D-09 -V/T= 1.0003 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=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.76D-08 Max=2.83D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.25D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.37 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 -- -1.16843 -1.10720 -1.07134 -1.01435 -0.99005 Alpha occ. eigenvalues -- -0.89902 -0.84808 -0.77211 -0.74854 -0.71658 Alpha occ. eigenvalues -- -0.63357 -0.60731 -0.60119 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53932 -0.52507 -0.51868 -0.51033 -0.49098 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36913 -0.35011 -0.30769 Alpha virt. eigenvalues -- -0.03076 -0.01505 0.02235 0.02840 0.04470 Alpha virt. eigenvalues -- 0.08419 0.10159 0.13395 0.13874 0.15208 Alpha virt. eigenvalues -- 0.16634 0.17307 0.18842 0.19594 0.20804 Alpha virt. eigenvalues -- 0.20988 0.21170 0.21470 0.21974 0.22279 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23895 0.27507 0.28506 Alpha virt. eigenvalues -- 0.29045 0.29774 0.32662 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16843 -1.10720 -1.07134 -1.01435 -0.99005 1 1 C 1S 0.09740 -0.28298 -0.16316 0.39600 -0.11295 2 1PX -0.00426 0.03990 0.03122 -0.01925 -0.03169 3 1PY 0.03261 -0.04343 -0.03452 -0.00726 -0.12224 4 1PZ -0.03767 0.08727 0.03382 -0.06431 -0.04838 5 2 C 1S 0.13603 -0.25190 -0.18803 0.16744 -0.33901 6 1PX -0.00152 0.06307 0.05364 0.03930 0.04864 7 1PY -0.01134 0.07118 0.01120 -0.16978 -0.05829 8 1PZ -0.05511 0.04928 0.02280 0.03353 0.00310 9 3 C 1S 0.08529 -0.30681 -0.16317 0.07351 0.37940 10 1PX 0.02478 -0.03351 0.03782 0.08464 -0.03941 11 1PY 0.03186 -0.05136 -0.02828 -0.11772 0.01504 12 1PZ 0.02665 -0.07935 -0.05418 0.10502 0.00063 13 4 C 1S 0.07797 -0.28533 -0.14963 0.33853 0.18685 14 1PX 0.00907 -0.00763 0.01278 0.05067 -0.06061 15 1PY 0.04378 -0.11360 -0.05619 0.06447 0.01352 16 1PZ -0.00470 0.01951 -0.00360 0.05452 -0.11478 17 5 H 1S 0.02568 -0.08304 -0.04983 0.15431 -0.04954 18 6 H 1S 0.01821 -0.08179 -0.04341 0.12601 0.07649 19 7 H 1S 0.02074 -0.09665 -0.05229 0.00665 0.17541 20 8 H 1S 0.04508 -0.06917 -0.06754 0.04975 -0.16008 21 9 O 1S 0.37409 -0.27293 0.59716 -0.10059 0.01960 22 1PX 0.09399 0.01966 0.13304 -0.02320 -0.05900 23 1PY 0.16052 -0.01292 0.12023 -0.03718 -0.02313 24 1PZ 0.11548 -0.08213 0.09271 0.00979 0.00276 25 10 O 1S 0.47370 0.42971 -0.33869 0.05207 0.09461 26 1PX -0.07199 -0.01593 0.00635 0.00253 0.00487 27 1PY -0.25712 -0.15231 0.07580 -0.01189 -0.02034 28 1PZ 0.02056 0.02000 -0.03881 0.01024 -0.00907 29 11 S 1S 0.61126 0.09333 0.11893 -0.00064 -0.01376 30 1PX -0.10420 0.14137 -0.14536 0.02201 0.02976 31 1PY 0.13470 0.27107 -0.30273 0.02914 0.03420 32 1PZ -0.12865 -0.01736 -0.14984 0.05168 -0.03980 33 1D 0 -0.03978 -0.02149 0.01110 -0.00167 -0.00920 34 1D+1 0.02010 -0.00942 0.03638 -0.00884 0.00191 35 1D-1 0.01512 -0.02114 0.04633 -0.00975 -0.00682 36 1D+2 -0.05946 -0.04308 0.01944 -0.00414 -0.00794 37 1D-2 0.05842 0.00226 0.02859 -0.00220 0.00451 38 12 C 1S 0.09641 -0.29665 -0.24430 -0.34326 0.25812 39 1PX 0.03861 -0.04824 0.00085 0.09974 -0.08180 40 1PY -0.00442 0.03581 -0.00899 -0.13138 -0.13759 41 1PZ 0.01845 -0.03498 -0.02845 0.05446 -0.14821 42 13 C 1S 0.12203 -0.26230 -0.25382 -0.26374 -0.35625 43 1PX 0.03356 -0.00491 0.00983 0.11109 -0.06799 44 1PY -0.03008 0.07156 0.01769 -0.11346 -0.12591 45 1PZ -0.01256 0.01810 0.00648 0.07667 -0.13460 46 14 C 1S 0.04179 -0.10383 -0.14567 -0.28331 -0.36013 47 1PX 0.01339 -0.01272 -0.01487 0.00354 -0.05866 48 1PY -0.02797 0.06514 0.07023 0.08496 0.10816 49 1PZ -0.00764 0.01557 0.01751 0.04939 -0.00806 50 15 H 1S 0.01454 -0.03217 -0.04942 -0.09150 -0.15499 51 16 H 1S 0.01221 -0.03655 -0.05408 -0.13039 -0.11567 52 17 C 1S 0.02796 -0.12915 -0.14392 -0.36942 0.27122 53 1PX 0.01887 -0.05778 -0.04945 -0.08630 0.05886 54 1PY -0.00559 0.02885 0.01943 0.01340 -0.08023 55 1PZ 0.01252 -0.04591 -0.04695 -0.07877 0.02175 56 18 H 1S 0.00938 -0.04274 -0.05449 -0.15695 0.07424 57 19 H 1S 0.00801 -0.04388 -0.04800 -0.13013 0.12841 6 7 8 9 10 O O O O O Eigenvalues -- -0.89902 -0.84808 -0.77211 -0.74854 -0.71658 1 1 C 1S 0.29882 0.26222 -0.04301 -0.15149 0.21143 2 1PX 0.07650 -0.01659 0.08199 -0.01037 0.11087 3 1PY 0.13488 -0.25070 0.19085 0.00729 0.01516 4 1PZ 0.09305 -0.02099 0.09148 -0.08061 0.13662 5 2 C 1S 0.26474 -0.26035 0.27558 0.04588 -0.13655 6 1PX 0.06609 0.04450 0.12060 0.06005 0.12133 7 1PY -0.15829 -0.10315 0.05330 0.10342 -0.22560 8 1PZ 0.07079 0.06082 0.16310 -0.06806 0.08525 9 3 C 1S -0.33543 -0.18359 0.25072 0.03581 0.13539 10 1PX -0.05827 0.05443 -0.02312 -0.03267 -0.13156 11 1PY 0.12481 -0.14172 -0.12678 -0.11894 0.20576 12 1PZ -0.05992 0.06642 -0.16674 0.07619 -0.11318 13 4 C 1S -0.24220 0.32340 -0.10589 0.11437 -0.23693 14 1PX 0.09564 0.09879 -0.06964 -0.05352 0.02411 15 1PY 0.02685 -0.08068 -0.00921 -0.05514 0.13165 16 1PZ 0.19831 0.16183 -0.17874 -0.08840 0.07242 17 5 H 1S 0.15836 0.17147 -0.00713 -0.11076 0.18936 18 6 H 1S -0.11860 0.19701 -0.04709 0.08134 -0.18728 19 7 H 1S -0.14879 -0.07829 0.24038 0.01708 0.07499 20 8 H 1S 0.11424 -0.11199 0.24349 0.04739 -0.06641 21 9 O 1S -0.05026 0.05063 0.13599 -0.46265 -0.15596 22 1PX 0.06756 0.08120 -0.09718 0.18365 0.01980 23 1PY 0.04195 -0.00062 -0.08552 0.16076 0.08152 24 1PZ -0.00739 -0.02129 -0.03072 0.16090 0.04608 25 10 O 1S -0.05651 0.04158 0.08326 -0.46898 -0.14914 26 1PX 0.00089 0.01636 0.00750 -0.04845 -0.00604 27 1PY -0.00395 -0.00393 0.03589 -0.22344 -0.09515 28 1PZ 0.00641 -0.01891 0.01488 0.05215 0.00172 29 11 S 1S 0.04856 -0.00910 -0.07794 0.48625 0.16517 30 1PX -0.00662 0.04608 0.00326 -0.00170 0.02102 31 1PY -0.02468 -0.02002 0.01867 -0.05945 -0.01555 32 1PZ 0.02888 -0.06762 0.04451 0.06958 -0.00787 33 1D 0 0.00808 -0.00214 0.00032 0.00772 0.00093 34 1D+1 -0.00058 0.00780 -0.00485 -0.00259 0.00357 35 1D-1 0.00379 0.00579 -0.00429 0.00636 -0.00475 36 1D+2 0.00293 -0.01170 -0.00243 0.00997 0.00393 37 1D-2 -0.00062 0.00757 -0.00101 -0.00608 0.00178 38 12 C 1S 0.11454 -0.15044 -0.23549 -0.10154 0.18763 39 1PX -0.15796 -0.17215 -0.10651 -0.04911 0.04384 40 1PY 0.10569 0.14118 -0.17711 -0.00780 -0.17912 41 1PZ -0.11533 -0.08509 -0.21672 -0.03614 -0.06270 42 13 C 1S -0.14364 -0.12563 -0.21662 -0.03472 -0.20505 43 1PX 0.04409 -0.13562 0.14327 0.08780 -0.13443 44 1PY -0.15778 0.24446 0.14872 0.02404 0.07256 45 1PZ -0.02115 0.00198 0.22562 0.04802 -0.10413 46 14 C 1S -0.31332 0.32632 0.18662 -0.00423 0.24492 47 1PX -0.01841 -0.05536 0.03907 0.02799 -0.09300 48 1PY 0.03382 0.06705 0.13308 0.01886 0.20265 49 1PZ 0.00026 -0.01788 0.10711 0.02075 0.00355 50 15 H 1S -0.13802 0.15016 0.18450 0.01918 0.16158 51 16 H 1S -0.12194 0.20297 0.08703 -0.01002 0.20650 52 17 C 1S 0.37685 0.25400 0.17502 0.10580 -0.22436 53 1PX 0.01631 -0.06086 -0.11021 -0.06738 0.15765 54 1PY -0.00810 0.06982 -0.04442 0.01543 -0.12672 55 1PZ 0.01201 -0.02090 -0.14258 -0.05522 0.09121 56 18 H 1S 0.16066 0.17274 0.08383 0.07095 -0.19839 57 19 H 1S 0.16671 0.11901 0.18433 0.08561 -0.14789 11 12 13 14 15 O O O O O Eigenvalues -- -0.63357 -0.60731 -0.60119 -0.58671 -0.54654 1 1 C 1S -0.02570 0.00243 -0.16632 0.06190 -0.01399 2 1PX -0.13841 0.17863 -0.07031 -0.10992 0.13494 3 1PY 0.20502 0.20145 0.15739 0.16860 -0.05291 4 1PZ -0.27297 0.11693 -0.09418 0.12438 0.11952 5 2 C 1S -0.02493 0.03203 0.19428 -0.00658 -0.01798 6 1PX -0.08866 0.18955 0.13244 -0.20749 0.09511 7 1PY -0.22086 -0.18542 0.05571 -0.16312 0.04546 8 1PZ -0.17330 0.10085 0.16681 0.14011 -0.00405 9 3 C 1S -0.01777 0.08529 -0.12957 0.10489 0.04552 10 1PX 0.14262 0.14174 -0.02176 -0.21260 -0.05807 11 1PY 0.10332 -0.26819 -0.00679 -0.15021 0.01228 12 1PZ 0.22030 -0.05030 0.25298 0.11527 0.01730 13 4 C 1S -0.05129 -0.05319 0.17619 -0.04400 -0.02459 14 1PX -0.00530 -0.04718 -0.10255 -0.22710 -0.02620 15 1PY 0.37516 -0.04621 -0.13172 0.11035 -0.09750 16 1PZ -0.05519 -0.27931 -0.07040 -0.06401 -0.05884 17 5 H 1S -0.25640 0.05603 -0.20657 0.00538 0.12390 18 6 H 1S -0.26496 -0.00259 0.17111 -0.10609 0.05215 19 7 H 1S -0.18597 0.13195 -0.20958 0.07793 0.01419 20 8 H 1S -0.18973 0.04851 0.23818 -0.07835 0.03626 21 9 O 1S -0.02521 0.02450 0.01027 -0.07327 -0.25978 22 1PX -0.06839 -0.07622 0.18704 0.42681 0.11848 23 1PY -0.01292 -0.11970 0.01747 0.09795 0.35941 24 1PZ 0.11527 0.05179 -0.02299 -0.17457 0.32384 25 10 O 1S 0.06900 -0.03779 0.11001 0.05875 0.29034 26 1PX -0.01211 0.00810 0.06272 0.18300 -0.17731 27 1PY 0.06420 -0.05205 0.11263 0.00589 0.49741 28 1PZ 0.01496 0.06032 -0.03368 -0.25418 -0.10865 29 11 S 1S -0.03185 0.05651 -0.05921 -0.02818 -0.06485 30 1PX -0.06200 0.02488 0.03819 0.21776 -0.34971 31 1PY -0.01934 0.00588 -0.07830 -0.12497 -0.19342 32 1PZ 0.06146 0.10149 -0.04254 -0.35112 -0.04460 33 1D 0 -0.01042 -0.01002 0.01311 0.02750 0.01874 34 1D+1 -0.00404 -0.01056 0.00633 0.01264 0.03870 35 1D-1 -0.00602 -0.00942 0.02104 0.01384 0.03298 36 1D+2 0.00445 -0.00745 -0.00370 -0.00857 0.04228 37 1D-2 0.00694 0.00217 0.00772 0.01597 -0.00763 38 12 C 1S -0.10191 -0.05145 0.19262 -0.06050 -0.01380 39 1PX 0.10617 0.03462 -0.17827 -0.09641 0.11188 40 1PY -0.05238 0.28932 0.06618 -0.07556 -0.03548 41 1PZ 0.09402 0.14302 -0.02823 0.15012 0.02896 42 13 C 1S -0.10778 0.00352 -0.20189 0.07748 0.01243 43 1PX 0.01856 -0.20466 -0.02336 -0.15937 0.02567 44 1PY -0.13200 0.01900 -0.13041 0.00004 0.02388 45 1PZ -0.03497 -0.23202 -0.02432 0.13339 -0.08825 46 14 C 1S 0.09741 -0.04180 0.04115 -0.01142 -0.00164 47 1PX -0.11126 -0.20724 -0.09364 -0.05507 -0.00438 48 1PY 0.23965 -0.04950 0.27985 -0.15984 0.00216 49 1PZ 0.00756 -0.25397 0.07248 0.00981 -0.07386 50 15 H 1S 0.10089 -0.21070 0.13501 -0.07756 -0.03594 51 16 H 1S 0.18190 0.14784 0.13343 -0.03766 0.02815 52 17 C 1S 0.08614 -0.02148 -0.04882 0.00332 -0.00370 53 1PX -0.19227 -0.01451 0.23057 -0.13374 -0.07479 54 1PY 0.13877 0.32306 -0.04234 -0.01164 0.03680 55 1PZ -0.12273 0.13282 0.27539 -0.00273 -0.09412 56 18 H 1S 0.17564 0.20016 -0.09405 0.02873 0.04079 57 19 H 1S 0.10106 -0.17852 -0.21283 0.04767 0.05545 16 17 18 19 20 O O O O O Eigenvalues -- -0.53932 -0.52507 -0.51868 -0.51033 -0.49098 1 1 C 1S 0.02834 -0.05017 -0.02257 0.04493 0.00278 2 1PX 0.03663 0.09598 0.08068 0.02824 -0.19224 3 1PY 0.04078 -0.23765 -0.03078 -0.16044 -0.22088 4 1PZ 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44 1PY 0.30176 0.04383 -0.28504 -0.09293 0.06073 45 1PZ 0.07371 -0.05237 -0.04334 0.08584 0.04577 46 14 C 1S 0.00516 -0.01668 0.00595 -0.03884 -0.02538 47 1PX 0.13135 -0.00138 -0.08932 0.27792 -0.20256 48 1PY -0.29824 -0.05357 0.22741 0.10743 -0.02131 49 1PZ -0.01448 -0.01378 0.04696 0.35421 -0.26569 50 15 H 1S -0.08171 -0.02843 0.08727 0.28986 -0.22511 51 16 H 1S -0.17424 -0.02104 0.11522 -0.22612 0.19411 52 17 C 1S 0.00736 0.00820 -0.01623 0.03559 -0.03445 53 1PX 0.16012 -0.20420 -0.12056 0.06132 0.01433 54 1PY -0.19015 0.06502 -0.02388 0.41027 0.23050 55 1PZ 0.08677 -0.11376 -0.11217 0.28418 0.08359 56 18 H 1S -0.16838 0.10092 0.00909 0.27110 0.15719 57 19 H 1S -0.01993 0.09426 0.10255 -0.31307 -0.16082 21 22 23 24 25 O O O O O Eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42618 1 1 C 1S 0.01884 -0.01852 -0.02195 0.01483 0.01092 2 1PX -0.12877 -0.08653 -0.06727 0.07177 -0.16976 3 1PY -0.04812 0.24699 -0.00837 0.03764 -0.07967 4 1PZ 0.11681 -0.08655 0.19170 0.15012 -0.00738 5 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0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.843401 Mulliken charges: 1 1 C -0.005668 2 C -0.345729 3 C 0.122602 4 C -0.339759 5 H 0.136606 6 H 0.166714 7 H 0.143170 8 H 0.167757 9 O -0.610799 10 O -0.612369 11 S 1.169964 12 C -0.021815 13 C 0.069525 14 C -0.357994 15 H 0.161013 16 H 0.158951 17 C -0.319889 18 H 0.161121 19 H 0.156599 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130938 2 C -0.177972 3 C 0.265773 4 C -0.173045 9 O -0.610799 10 O -0.612369 11 S 1.169964 12 C -0.021815 13 C 0.069525 14 C -0.038031 17 C -0.002169 APT charges: 1 1 C 0.315927 2 C -0.604611 3 C 0.317359 4 C -0.749117 5 H 0.156117 6 H 0.217126 7 H 0.142638 8 H 0.180114 9 O -0.518597 10 O -0.677962 11 S 1.197254 12 C -0.021275 13 C 0.124439 14 C -0.441849 15 H 0.213618 16 H 0.158399 17 C -0.384223 18 H 0.162692 19 H 0.211955 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472044 2 C -0.424497 3 C 0.459997 4 C -0.531991 9 O -0.518597 10 O -0.677962 11 S 1.197254 12 C -0.021275 13 C 0.124439 14 C -0.069833 17 C -0.009575 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6147 Y= -1.0767 Z= 1.4830 Tot= 1.9330 N-N= 3.495551560735D+02 E-N=-6.274441694748D+02 KE=-3.453937366613D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168430 -0.927381 2 O -1.107195 -1.027330 3 O -1.071344 -0.931123 4 O -1.014349 -1.021978 5 O -0.990052 -1.003310 6 O -0.899021 -0.909168 7 O -0.848085 -0.862470 8 O -0.772113 -0.773501 9 O -0.748539 -0.638203 10 O -0.716578 -0.719261 11 O -0.633566 -0.629360 12 O -0.607307 -0.580565 13 O -0.601186 -0.604292 14 O -0.586708 -0.497731 15 O -0.546543 -0.405633 16 O -0.539317 -0.464879 17 O -0.525066 -0.511730 18 O -0.518677 -0.434682 19 O -0.510333 -0.528897 20 O -0.490983 -0.485158 21 O -0.471891 -0.380363 22 O -0.453995 -0.435133 23 O -0.443488 -0.394756 24 O -0.433309 -0.382087 25 O -0.426182 -0.355478 26 O -0.402669 -0.386159 27 O -0.369125 -0.361209 28 O -0.350105 -0.281302 29 O -0.307691 -0.336547 30 V -0.030762 -0.281995 31 V -0.015053 -0.177740 32 V 0.022352 -0.140548 33 V 0.028395 -0.245282 34 V 0.044696 -0.247394 35 V 0.084192 -0.212041 36 V 0.101593 -0.067966 37 V 0.133950 -0.221185 38 V 0.138737 -0.224534 39 V 0.152080 -0.239699 40 V 0.166338 -0.180813 41 V 0.173074 -0.214208 42 V 0.188422 -0.249055 43 V 0.195945 -0.212928 44 V 0.208036 -0.210023 45 V 0.209879 -0.234052 46 V 0.211701 -0.217178 47 V 0.214698 -0.225453 48 V 0.219744 -0.241850 49 V 0.222787 -0.243514 50 V 0.227011 -0.244668 51 V 0.228418 -0.232251 52 V 0.238947 -0.253138 53 V 0.275072 -0.067938 54 V 0.285058 -0.126675 55 V 0.290454 -0.107156 56 V 0.297738 -0.108781 57 V 0.326619 -0.045369 Total kinetic energy from orbitals=-3.453937366613D+01 Exact polarizability: 93.802 11.204 130.081 19.097 6.216 92.229 Approx polarizability: 69.720 17.918 123.294 17.799 5.507 75.232 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 --- -482.3644 -1.8773 -1.6803 -0.1133 0.0185 0.2852 Low frequencies --- 1.9846 53.3880 97.6001 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9067424 14.0343861 46.6079779 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 -- -482.3644 53.3879 97.6001 Red. masses -- 9.3124 4.0851 6.4743 Frc consts -- 1.2766 0.0069 0.0363 IR Inten -- 36.7818 0.2385 1.9950 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 -0.05 -0.04 -0.01 -0.03 0.07 0.11 -0.02 2 6 0.24 0.05 -0.29 -0.05 -0.01 -0.01 0.02 0.11 -0.07 3 6 0.45 0.19 -0.24 0.02 0.00 -0.06 -0.02 0.01 0.03 4 6 0.07 0.02 0.07 0.02 -0.01 -0.07 0.05 0.06 0.03 5 1 -0.22 0.06 0.16 -0.07 -0.02 -0.01 0.13 0.16 -0.03 6 1 -0.28 0.01 0.07 0.07 -0.01 -0.10 0.07 0.07 0.07 7 1 0.31 0.08 -0.14 0.06 0.03 -0.08 -0.03 -0.03 0.06 8 1 0.11 -0.02 -0.13 -0.08 -0.02 0.03 0.04 0.16 -0.13 9 8 -0.36 -0.13 0.14 0.00 0.09 -0.02 -0.10 0.09 -0.08 10 8 -0.04 -0.01 -0.01 0.13 0.00 0.14 0.41 -0.12 0.07 11 16 -0.07 -0.02 0.13 0.02 0.01 0.04 0.03 -0.06 -0.05 12 6 0.02 0.04 -0.02 -0.07 -0.04 0.02 -0.06 0.00 0.00 13 6 0.01 0.02 0.00 0.01 0.01 -0.07 -0.11 0.02 0.01 14 6 -0.01 0.00 0.02 0.15 0.08 -0.21 -0.32 -0.06 0.14 15 1 0.01 0.01 0.00 0.21 0.12 -0.28 -0.38 -0.05 0.17 16 1 -0.05 -0.01 0.06 0.21 0.10 -0.28 -0.45 -0.16 0.24 17 6 -0.02 -0.02 0.01 -0.25 -0.14 0.19 -0.07 -0.05 -0.02 18 1 -0.11 -0.06 0.09 -0.35 -0.19 0.28 -0.10 -0.06 -0.04 19 1 0.03 0.00 -0.03 -0.32 -0.17 0.25 -0.04 -0.07 -0.01 4 5 6 A A A Frequencies -- 146.6667 181.1602 222.0833 Red. masses -- 6.8155 10.3123 5.5512 Frc consts -- 0.0864 0.1994 0.1613 IR Inten -- 5.2057 0.3203 14.9268 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.04 -0.12 -0.16 0.09 -0.03 0.02 0.09 2 6 0.06 -0.01 0.00 -0.11 -0.14 0.15 -0.22 0.03 0.28 3 6 -0.04 -0.09 0.12 0.04 -0.06 0.00 0.22 0.10 -0.07 4 6 0.08 -0.05 0.10 -0.03 -0.12 0.01 0.22 0.05 -0.09 5 1 0.18 0.04 0.03 -0.20 -0.18 0.12 -0.07 0.00 0.10 6 1 0.10 -0.04 0.13 -0.04 -0.12 -0.03 0.38 0.06 -0.21 7 1 -0.12 -0.16 0.19 0.07 -0.04 -0.02 0.19 0.12 -0.08 8 1 0.07 0.03 -0.04 -0.18 -0.20 0.24 -0.30 0.02 0.34 9 8 -0.25 0.14 -0.13 -0.14 0.14 0.12 -0.04 -0.03 -0.16 10 8 0.00 0.03 0.33 0.39 0.03 -0.39 -0.05 -0.11 -0.04 11 16 -0.14 0.01 -0.08 -0.14 0.21 0.03 -0.05 -0.10 -0.05 12 6 0.01 -0.07 0.03 0.01 -0.07 0.04 0.08 0.05 0.04 13 6 0.04 -0.04 -0.01 -0.02 -0.10 0.08 -0.06 0.05 0.12 14 6 0.14 0.02 -0.13 0.12 -0.04 -0.03 -0.03 0.10 -0.01 15 1 0.21 0.07 -0.21 0.11 -0.05 -0.02 -0.15 0.11 0.04 16 1 0.16 0.01 -0.17 0.23 0.02 -0.13 0.11 0.12 -0.20 17 6 0.20 0.00 -0.17 0.11 -0.03 -0.06 0.06 0.00 0.04 18 1 0.32 0.06 -0.32 0.13 -0.02 -0.09 -0.07 -0.06 0.13 19 1 0.24 -0.01 -0.18 0.18 0.00 -0.12 0.17 0.02 -0.03 7 8 9 A A A Frequencies -- 252.7336 296.5056 327.8469 Red. masses -- 4.6235 11.4519 3.0880 Frc consts -- 0.1740 0.5932 0.1956 IR Inten -- 13.8556 40.5941 16.7982 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 -0.16 -0.13 -0.01 0.11 0.02 0.04 -0.03 2 6 -0.02 0.02 -0.03 0.03 -0.02 -0.01 -0.01 0.03 -0.04 3 6 -0.13 0.00 0.03 -0.01 0.00 0.05 -0.03 0.03 0.01 4 6 0.18 -0.01 -0.12 -0.07 0.00 0.07 0.02 0.03 -0.03 5 1 0.47 0.01 -0.30 -0.29 -0.01 0.22 0.05 0.05 -0.04 6 1 0.38 -0.01 -0.24 -0.13 0.00 0.10 0.06 0.03 -0.04 7 1 -0.21 0.01 0.05 0.11 0.00 0.01 -0.04 0.03 0.02 8 1 -0.10 0.04 0.03 0.02 -0.02 0.00 0.00 0.03 -0.04 9 8 -0.04 0.03 0.08 -0.21 0.50 -0.21 0.08 -0.03 -0.07 10 8 -0.02 -0.07 -0.10 -0.20 -0.04 -0.21 0.02 -0.03 -0.01 11 16 -0.01 -0.05 0.17 0.27 -0.12 0.13 -0.09 0.00 0.06 12 6 -0.13 -0.01 0.05 -0.03 -0.01 0.02 -0.01 0.05 -0.02 13 6 -0.10 -0.01 0.03 0.02 -0.02 -0.01 -0.02 0.06 -0.02 14 6 0.00 0.04 -0.10 0.04 -0.03 0.06 0.16 0.06 0.20 15 1 0.07 0.11 -0.20 0.10 -0.06 0.04 0.32 -0.15 0.26 16 1 -0.01 0.02 -0.12 0.01 -0.01 0.12 0.19 0.27 0.37 17 6 0.00 0.11 -0.05 0.00 -0.15 -0.10 -0.04 -0.19 -0.12 18 1 0.11 0.16 -0.08 -0.05 -0.16 -0.27 -0.21 -0.25 -0.31 19 1 0.02 0.18 -0.11 0.11 -0.27 -0.07 0.10 -0.40 -0.06 10 11 12 A A A Frequencies -- 334.8942 401.4459 427.4317 Red. masses -- 7.1806 2.5830 3.0198 Frc consts -- 0.4745 0.2453 0.3251 IR Inten -- 71.5292 0.0335 2.6574 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 -0.06 -0.08 0.06 0.12 0.06 0.00 -0.01 2 6 -0.15 -0.03 0.06 -0.04 0.03 -0.05 -0.05 0.00 0.10 3 6 0.01 0.09 0.01 0.02 -0.06 0.00 -0.05 -0.02 0.01 4 6 -0.01 -0.02 -0.03 0.16 0.02 0.00 0.05 0.01 -0.03 5 1 0.19 -0.05 -0.16 -0.27 0.14 0.28 0.11 -0.02 -0.05 6 1 0.00 -0.02 -0.12 0.40 0.03 -0.05 0.10 0.02 -0.05 7 1 -0.01 0.11 -0.01 0.07 -0.12 0.03 -0.16 -0.08 0.08 8 1 -0.15 -0.05 0.07 -0.09 0.11 -0.07 -0.17 0.00 0.19 9 8 -0.16 -0.08 0.30 -0.01 -0.01 0.02 -0.12 0.02 0.12 10 8 -0.01 0.08 0.07 0.00 0.01 0.01 -0.02 -0.01 0.00 11 16 0.20 0.01 -0.19 0.02 0.00 -0.02 0.00 -0.01 0.00 12 6 -0.14 0.04 0.07 -0.11 -0.08 -0.06 0.14 0.07 -0.18 13 6 -0.16 0.00 0.11 -0.06 -0.07 -0.11 0.17 0.04 -0.16 14 6 0.09 0.08 0.06 0.10 -0.07 0.07 -0.01 -0.05 0.04 15 1 0.24 0.01 0.02 0.32 -0.24 0.07 -0.36 -0.24 0.39 16 1 0.18 0.22 0.08 0.07 0.10 0.30 0.17 0.05 -0.12 17 6 -0.03 -0.11 -0.16 -0.06 0.13 -0.02 -0.06 -0.02 0.01 18 1 -0.22 -0.19 -0.31 0.15 0.21 0.11 0.09 0.05 -0.14 19 1 0.26 -0.23 -0.25 -0.21 0.30 -0.05 -0.38 -0.19 0.32 13 14 15 A A A Frequencies -- 455.2977 490.9520 550.1023 Red. masses -- 2.7436 3.6166 3.3724 Frc consts -- 0.3351 0.5136 0.6013 IR Inten -- 7.1920 3.2420 3.2549 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.01 0.02 0.00 -0.05 0.15 -0.04 0.17 -0.09 2 6 -0.05 0.00 0.08 0.16 -0.06 0.09 0.06 0.14 0.14 3 6 0.08 0.04 -0.03 -0.07 0.17 0.01 -0.08 -0.10 -0.17 4 6 -0.11 0.10 0.12 0.06 0.17 -0.05 -0.06 0.12 -0.10 5 1 0.42 -0.03 -0.17 -0.21 -0.17 0.21 -0.08 0.03 -0.13 6 1 -0.42 0.08 0.26 0.19 0.16 -0.26 0.00 0.13 0.07 7 1 0.16 -0.07 0.01 -0.09 0.14 0.03 -0.10 -0.10 -0.16 8 1 -0.08 0.10 0.02 0.16 -0.03 0.05 0.02 0.13 0.17 9 8 0.02 0.01 -0.05 0.03 -0.03 0.01 -0.06 0.02 0.08 10 8 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 11 16 0.00 0.00 0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 12 6 -0.02 0.00 -0.13 -0.12 0.12 0.01 0.07 -0.10 0.01 13 6 -0.09 -0.13 0.01 0.12 -0.11 0.04 0.06 -0.06 0.01 14 6 0.07 -0.09 -0.01 -0.01 -0.14 -0.08 0.05 -0.07 0.02 15 1 0.04 -0.21 0.10 -0.04 0.09 -0.24 0.34 0.04 -0.24 16 1 0.26 0.07 -0.12 -0.18 -0.39 -0.11 -0.23 -0.20 0.29 17 6 -0.08 0.06 -0.03 -0.10 -0.01 -0.12 0.07 -0.06 0.04 18 1 -0.22 -0.02 0.24 -0.23 -0.06 -0.32 -0.15 -0.18 0.31 19 1 0.01 0.21 -0.20 0.06 -0.19 -0.08 0.31 0.09 -0.21 16 17 18 A A A Frequencies -- 596.8150 603.7149 720.9531 Red. masses -- 1.1846 1.4053 3.5484 Frc consts -- 0.2486 0.3018 1.0867 IR Inten -- 5.4423 5.3389 5.5855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.01 -0.01 0.05 -0.03 0.02 0.02 -0.07 2 6 0.06 0.02 -0.04 0.03 0.05 0.03 -0.02 0.03 0.07 3 6 -0.05 -0.02 0.00 0.02 0.00 -0.07 0.07 0.03 0.02 4 6 0.02 0.02 -0.02 -0.04 0.05 -0.02 -0.04 -0.05 0.02 5 1 -0.11 0.02 0.05 0.01 0.00 -0.07 0.06 0.02 -0.09 6 1 0.13 0.02 -0.04 -0.03 0.05 0.02 -0.10 -0.05 0.05 7 1 -0.08 -0.02 0.01 0.13 0.04 -0.13 0.32 0.15 -0.14 8 1 0.15 0.03 -0.12 0.08 0.05 -0.02 -0.27 -0.03 0.31 9 8 0.00 0.00 0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.03 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 6 0.00 -0.01 0.01 -0.05 -0.06 0.07 -0.24 -0.09 0.20 13 6 -0.02 -0.02 0.04 -0.04 -0.05 0.06 0.22 0.08 -0.20 14 6 0.01 0.00 0.00 0.02 -0.02 0.00 -0.01 -0.03 0.01 15 1 -0.39 -0.18 0.36 -0.12 -0.09 0.13 -0.30 -0.17 0.30 16 1 0.43 0.19 -0.42 0.21 0.07 -0.19 0.03 -0.02 -0.03 17 6 0.01 -0.01 0.01 0.02 -0.01 0.00 0.00 0.03 -0.03 18 1 -0.20 -0.12 0.20 0.48 0.21 -0.43 -0.06 0.00 0.00 19 1 0.24 0.09 -0.20 -0.37 -0.21 0.38 0.30 0.16 -0.31 19 20 21 A A A Frequencies -- 779.3133 823.5926 840.7464 Red. masses -- 1.4017 5.1097 2.8458 Frc consts -- 0.5016 2.0421 1.1852 IR Inten -- 112.2634 0.7717 1.6140 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 0.14 -0.15 0.23 -0.04 0.03 -0.01 2 6 0.00 -0.02 0.00 -0.09 -0.17 -0.09 -0.12 0.01 -0.11 3 6 0.03 0.00 0.01 -0.08 -0.03 -0.18 -0.01 0.15 0.07 4 6 -0.06 -0.01 0.02 0.00 0.30 -0.04 -0.06 0.05 0.02 5 1 0.35 -0.04 -0.23 0.13 -0.26 0.14 0.22 0.12 -0.13 6 1 0.44 0.01 -0.22 -0.25 0.26 -0.07 0.30 0.07 -0.31 7 1 0.49 0.12 -0.21 -0.19 -0.15 -0.06 -0.17 0.21 0.08 8 1 0.37 0.03 -0.33 0.05 -0.03 -0.30 -0.28 0.10 -0.06 9 8 0.02 0.07 0.08 0.00 0.01 0.03 -0.03 -0.04 -0.03 10 8 -0.02 -0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 11 16 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 12 6 0.01 0.00 -0.02 -0.02 -0.14 0.10 0.09 0.04 0.10 13 6 0.01 0.02 -0.01 0.00 0.12 -0.12 -0.04 -0.10 -0.09 14 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 -0.07 15 1 0.00 0.02 -0.01 -0.03 -0.04 0.11 0.21 -0.39 0.01 16 1 -0.05 -0.02 0.03 -0.07 0.26 0.17 0.05 0.04 0.09 17 6 0.00 0.00 -0.01 0.10 -0.08 0.06 0.12 -0.01 0.12 18 1 -0.03 -0.01 0.05 0.27 0.00 0.16 -0.01 -0.07 -0.04 19 1 -0.01 0.02 -0.01 0.07 0.08 -0.03 0.29 -0.25 0.18 22 23 24 A A A Frequencies -- 856.2154 916.7805 947.1541 Red. masses -- 2.6366 1.4189 1.5575 Frc consts -- 1.1388 0.7026 0.8232 IR Inten -- 6.6182 2.7894 7.9037 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.04 -0.07 0.02 0.03 -0.02 0.00 -0.04 2 6 -0.03 0.00 -0.05 -0.07 0.01 0.06 0.03 0.02 0.05 3 6 0.02 0.06 0.04 0.03 0.00 -0.01 0.03 0.12 0.07 4 6 0.09 -0.02 -0.07 0.08 -0.04 -0.05 -0.02 -0.01 -0.02 5 1 -0.38 0.10 0.27 0.28 0.01 -0.21 -0.06 -0.08 -0.06 6 1 -0.68 -0.04 0.28 -0.35 -0.05 0.21 -0.06 -0.01 -0.19 7 1 0.06 0.17 -0.04 -0.26 -0.04 0.10 -0.29 0.09 0.18 8 1 -0.03 0.06 -0.10 0.56 0.07 -0.47 0.18 -0.02 -0.04 9 8 0.10 0.15 0.13 -0.02 -0.03 -0.02 0.01 0.01 0.00 10 8 -0.04 -0.14 0.01 0.01 0.04 -0.01 0.00 -0.01 0.00 11 16 -0.05 -0.01 -0.05 0.01 0.00 0.02 0.00 0.00 0.00 12 6 0.01 0.03 0.04 -0.02 0.01 0.02 0.00 -0.04 0.00 13 6 -0.03 -0.04 -0.03 0.03 0.00 -0.03 0.00 0.00 -0.01 14 6 0.00 -0.05 -0.03 0.01 -0.02 -0.01 -0.02 0.00 -0.03 15 1 0.06 -0.15 0.02 0.01 -0.07 0.02 0.08 -0.14 0.03 16 1 0.05 0.04 0.01 -0.05 -0.03 0.06 0.01 0.14 0.09 17 6 0.03 0.01 0.03 -0.01 0.03 0.01 0.01 -0.13 -0.06 18 1 -0.02 -0.01 -0.08 -0.09 0.00 -0.12 0.42 0.06 0.45 19 1 0.09 -0.11 0.08 0.09 -0.07 0.01 -0.36 0.39 -0.17 25 26 27 A A A Frequencies -- 949.8981 980.5222 989.3547 Red. masses -- 1.5539 1.5754 1.5628 Frc consts -- 0.8261 0.8924 0.9013 IR Inten -- 4.4752 2.6718 47.7982 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.01 -0.12 0.00 0.07 -0.05 0.00 0.05 2 6 -0.08 -0.01 -0.10 0.11 0.00 -0.03 0.03 0.00 -0.02 3 6 0.01 0.03 0.00 0.04 -0.02 -0.03 -0.12 0.01 0.06 4 6 0.02 0.03 0.00 0.03 0.00 -0.01 0.10 0.01 -0.05 5 1 0.23 0.15 -0.10 0.52 -0.09 -0.39 0.24 -0.01 -0.14 6 1 -0.06 0.03 0.04 -0.05 0.00 0.08 -0.39 -0.01 0.15 7 1 -0.16 -0.02 0.09 -0.31 -0.15 0.18 0.62 0.27 -0.34 8 1 -0.19 0.03 -0.02 -0.31 -0.12 0.39 -0.16 -0.01 0.14 9 8 0.01 0.02 0.01 0.04 0.04 0.03 -0.04 -0.04 -0.02 10 8 0.00 -0.02 0.00 -0.01 -0.05 0.01 0.01 0.05 0.00 11 16 0.00 0.00 -0.01 -0.01 0.01 -0.02 0.00 -0.01 0.01 12 6 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.03 0.01 -0.01 13 6 0.03 -0.02 0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 14 6 0.11 -0.03 0.10 -0.04 0.01 -0.02 -0.01 -0.01 0.00 15 1 -0.30 0.45 -0.08 0.11 -0.11 -0.01 0.07 -0.02 -0.03 16 1 -0.05 -0.56 -0.33 0.07 0.21 0.04 0.03 0.05 0.00 17 6 0.01 -0.05 -0.01 -0.02 0.02 0.00 0.02 -0.04 -0.02 18 1 0.15 0.02 0.13 -0.03 0.02 -0.11 0.07 -0.02 0.20 19 1 -0.10 0.12 -0.06 0.04 -0.03 0.00 -0.11 0.08 -0.01 28 29 30 A A A Frequencies -- 1028.5616 1039.6120 1138.6008 Red. masses -- 1.3860 1.3606 1.5367 Frc consts -- 0.8639 0.8664 1.1738 IR Inten -- 34.0258 102.9629 7.8876 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.11 2 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.06 0.05 0.04 3 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.06 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 -0.02 5 1 -0.03 0.01 0.02 0.02 0.00 -0.01 0.11 0.05 0.10 6 1 0.02 0.00 -0.01 0.01 0.00 0.01 -0.08 -0.12 -0.23 7 1 -0.04 -0.01 0.02 -0.06 -0.01 0.02 -0.33 0.47 -0.25 8 1 0.06 0.01 -0.06 -0.03 -0.01 0.03 -0.27 0.59 -0.16 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 10 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 6 -0.02 -0.01 0.02 -0.04 -0.02 0.03 0.01 0.02 0.01 13 6 0.04 0.02 -0.04 -0.01 0.00 0.01 -0.03 0.00 -0.04 14 6 -0.11 -0.05 0.11 0.04 0.02 -0.04 0.01 0.01 0.02 15 1 0.44 0.22 -0.43 -0.16 -0.07 0.15 -0.06 0.09 -0.01 16 1 0.45 0.20 -0.43 -0.15 -0.07 0.15 0.00 -0.02 -0.02 17 6 0.04 0.02 -0.04 0.11 0.06 -0.11 0.00 0.00 0.00 18 1 -0.16 -0.08 0.14 -0.45 -0.22 0.42 0.00 0.00 -0.01 19 1 -0.14 -0.08 0.14 -0.44 -0.23 0.43 -0.02 0.03 -0.01 31 32 33 A A A Frequencies -- 1146.2112 1168.1380 1182.6837 Red. masses -- 1.4808 9.6241 1.0942 Frc consts -- 1.1462 7.7375 0.9018 IR Inten -- 31.8807 180.9644 7.8523 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.00 0.03 -0.03 0.00 0.00 0.02 2 6 -0.05 -0.04 -0.03 -0.01 -0.05 -0.04 -0.01 0.02 0.00 3 6 -0.02 -0.04 -0.08 0.09 0.00 -0.02 -0.01 0.00 -0.03 4 6 0.00 -0.02 0.03 -0.03 0.02 0.00 -0.01 -0.02 0.00 5 1 0.14 0.45 0.20 -0.02 0.03 0.00 0.21 0.62 0.26 6 1 0.28 0.01 0.47 0.31 0.05 0.52 -0.28 -0.05 -0.56 7 1 -0.20 0.34 -0.24 -0.24 0.10 0.03 0.07 -0.20 0.07 8 1 0.07 -0.23 0.05 -0.02 -0.24 0.15 0.09 -0.17 0.09 9 8 0.00 -0.01 -0.01 0.12 0.15 0.13 0.01 0.01 0.01 10 8 -0.01 -0.04 0.01 0.10 0.49 -0.07 0.00 0.02 0.00 11 16 0.01 0.03 0.00 -0.12 -0.32 -0.03 -0.01 -0.01 0.00 12 6 0.00 0.09 0.04 -0.01 0.04 0.03 0.00 -0.03 -0.01 13 6 0.06 0.00 0.06 0.01 0.00 0.02 0.04 0.00 0.04 14 6 -0.03 -0.03 -0.04 0.00 -0.01 -0.03 -0.01 0.00 -0.01 15 1 0.11 -0.18 0.02 0.00 -0.10 0.06 0.03 -0.05 0.01 16 1 0.01 0.08 0.05 -0.03 0.00 0.03 0.01 0.04 0.03 17 6 -0.02 -0.04 -0.04 -0.01 -0.01 -0.02 0.00 0.01 0.00 18 1 0.07 0.02 0.07 0.01 0.01 0.00 -0.03 0.00 -0.03 19 1 -0.15 0.16 -0.08 -0.09 0.07 -0.02 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1243.9741 1305.8749 1328.8592 Red. masses -- 1.3948 1.3361 1.2508 Frc consts -- 1.2717 1.3425 1.3014 IR Inten -- 0.6710 15.7601 19.1503 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.02 0.04 0.02 -0.02 0.01 -0.03 2 6 0.03 0.01 0.02 -0.05 0.05 -0.05 -0.02 -0.03 -0.02 3 6 0.01 0.02 0.04 0.02 -0.09 0.00 0.01 0.01 0.04 4 6 0.00 0.02 0.01 0.02 0.01 0.05 0.01 0.04 0.01 5 1 0.02 0.04 0.02 -0.13 -0.39 -0.15 -0.02 0.01 -0.03 6 1 -0.02 0.02 -0.02 -0.19 -0.01 -0.40 -0.02 0.03 -0.02 7 1 -0.25 0.55 -0.21 -0.07 0.14 -0.10 -0.06 0.16 -0.04 8 1 0.30 -0.56 0.27 0.05 -0.17 0.06 -0.08 0.11 -0.08 9 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.11 -0.06 0.02 0.04 0.04 0.02 -0.08 -0.02 13 6 -0.08 0.00 -0.08 0.03 0.02 0.04 0.06 -0.03 0.05 14 6 0.02 0.02 0.03 -0.01 0.00 -0.01 0.00 -0.03 -0.02 15 1 -0.08 0.13 -0.02 0.24 -0.31 0.09 -0.25 0.32 -0.11 16 1 -0.01 -0.08 -0.06 -0.06 -0.26 -0.19 0.10 0.41 0.31 17 6 0.01 0.03 0.03 0.00 -0.01 0.00 0.02 0.00 0.02 18 1 -0.07 -0.02 -0.08 -0.19 -0.07 -0.23 -0.32 -0.12 -0.40 19 1 0.11 -0.11 0.05 -0.24 0.30 -0.09 -0.25 0.34 -0.09 37 38 39 A A A Frequencies -- 1344.5328 1371.1371 1433.9971 Red. masses -- 1.3760 2.4256 4.2625 Frc consts -- 1.4656 2.6868 5.1643 IR Inten -- 4.7583 26.3417 10.0260 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.01 0.02 0.00 0.04 0.11 -0.02 0.19 2 6 0.05 -0.03 0.04 0.04 0.04 0.04 -0.11 0.25 -0.11 3 6 -0.02 0.08 0.01 -0.01 -0.03 -0.06 -0.12 0.23 -0.12 4 6 -0.02 0.00 -0.05 -0.01 -0.05 -0.02 -0.04 -0.21 -0.04 5 1 0.09 0.26 0.11 0.03 0.00 0.04 -0.05 -0.47 -0.03 6 1 0.13 0.02 0.27 0.00 -0.04 -0.03 0.19 -0.15 0.34 7 1 0.08 -0.13 0.09 0.17 -0.35 0.10 0.09 -0.31 0.10 8 1 -0.05 0.13 -0.04 0.22 -0.33 0.18 0.16 -0.31 0.20 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 -0.06 0.00 0.02 0.19 0.12 0.00 -0.12 -0.05 13 6 -0.05 0.03 -0.04 -0.15 -0.03 -0.17 0.09 0.00 0.09 14 6 -0.01 0.05 0.02 0.04 -0.07 0.01 0.01 -0.03 -0.01 15 1 0.23 -0.27 0.11 -0.31 0.36 -0.13 -0.01 0.01 -0.01 16 1 -0.10 -0.34 -0.27 0.07 0.15 0.14 0.04 0.07 0.08 17 6 0.04 -0.01 0.04 0.05 -0.06 0.02 0.02 0.00 0.02 18 1 -0.28 -0.12 -0.36 -0.08 -0.07 -0.12 -0.06 -0.04 -0.10 19 1 -0.23 0.33 -0.07 -0.26 0.36 -0.07 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 1491.2810 1600.5295 1761.1516 Red. masses -- 9.7140 8.6329 9.9172 Frc consts -- 12.7282 13.0296 18.1230 IR Inten -- 233.3315 50.8244 3.2446 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.41 0.25 0.02 0.46 -0.01 0.00 -0.02 -0.01 2 6 0.00 -0.22 -0.10 0.05 -0.43 0.05 0.04 -0.05 0.03 3 6 0.21 -0.11 0.22 -0.16 0.22 -0.26 -0.01 -0.02 -0.01 4 6 -0.26 -0.06 -0.51 0.13 -0.21 0.28 0.01 0.00 0.02 5 1 -0.06 0.01 0.09 -0.18 -0.20 -0.21 0.00 0.00 0.03 6 1 -0.07 0.00 0.07 -0.13 -0.15 -0.28 -0.01 -0.01 0.00 7 1 0.08 -0.15 0.24 0.00 -0.16 -0.07 -0.04 0.02 -0.04 8 1 -0.07 -0.28 0.12 -0.13 -0.02 -0.12 -0.06 0.12 -0.03 9 8 -0.09 -0.07 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 0.01 -0.01 -0.01 -0.03 -0.02 -0.17 0.01 -0.17 13 6 0.02 0.02 0.07 -0.02 -0.01 -0.03 -0.15 0.63 0.15 14 6 -0.01 -0.01 -0.02 -0.02 0.06 0.01 0.13 -0.49 -0.11 15 1 0.01 -0.05 0.01 0.03 0.00 0.03 -0.11 -0.15 -0.19 16 1 0.01 0.07 0.01 -0.05 0.00 -0.04 0.19 -0.14 0.14 17 6 -0.02 0.02 -0.02 0.04 -0.02 0.03 0.12 -0.05 0.10 18 1 0.02 0.03 0.03 0.01 -0.04 -0.03 0.03 -0.08 -0.01 19 1 0.00 -0.02 0.01 0.00 0.02 0.02 0.06 0.02 0.07 43 44 45 A A A Frequencies -- 1767.6242 2723.0433 2728.1399 Red. masses -- 9.8019 1.0946 1.0950 Frc consts -- 18.0443 4.7818 4.8015 IR Inten -- 3.6776 37.0606 40.8791 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.01 3 6 -0.03 0.06 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 0.03 6 1 0.01 0.02 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 7 1 0.07 -0.09 0.03 0.04 0.08 0.13 0.00 0.00 0.00 8 1 -0.04 0.01 -0.03 0.01 0.01 0.01 -0.06 -0.07 -0.08 9 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.48 -0.24 0.38 0.00 0.01 0.00 0.00 0.00 0.00 13 6 -0.10 0.20 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.05 -0.17 -0.03 0.01 0.00 0.01 -0.06 0.00 -0.06 15 1 -0.07 -0.02 -0.08 -0.03 -0.04 -0.05 0.26 0.40 0.47 16 1 0.07 -0.05 0.05 -0.05 0.04 -0.04 0.50 -0.40 0.33 17 6 -0.39 0.18 -0.31 0.00 0.08 0.04 0.00 0.01 0.00 18 1 -0.09 0.27 0.03 0.31 -0.65 -0.02 0.03 -0.07 0.00 19 1 -0.11 -0.17 -0.20 -0.30 -0.32 -0.48 -0.03 -0.04 -0.05 46 47 48 A A A Frequencies -- 2736.1496 2743.3563 2753.0466 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7335 4.7445 4.7934 IR Inten -- 96.1458 23.7640 127.1938 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.03 -0.04 -0.02 0.01 -0.03 2 6 0.00 0.00 -0.01 0.02 0.03 0.02 -0.03 -0.03 -0.04 3 6 -0.02 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 5 1 -0.02 0.02 -0.02 0.39 -0.37 0.61 0.25 -0.25 0.40 6 1 0.01 -0.14 0.00 -0.01 0.10 0.00 -0.01 0.23 -0.01 7 1 0.26 0.48 0.80 0.03 0.05 0.09 -0.01 -0.02 -0.03 8 1 0.05 0.06 0.07 -0.28 -0.30 -0.36 0.41 0.45 0.53 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 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 0.01 0.00 0.01 -0.01 0.00 0.00 15 1 0.01 0.01 0.02 -0.02 -0.04 -0.04 0.00 0.00 0.00 16 1 0.01 -0.01 0.01 -0.05 0.04 -0.03 0.07 -0.06 0.05 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.12 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 19 1 0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0305 2779.5111 2788.2632 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3972 220.4971 122.7353 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.01 0.00 5 1 -0.10 0.10 -0.16 0.01 -0.01 0.01 0.02 -0.02 0.04 6 1 -0.05 0.94 -0.03 0.01 -0.13 0.00 0.00 -0.08 0.00 7 1 0.04 0.07 0.11 -0.01 -0.02 -0.04 -0.01 -0.02 -0.03 8 1 -0.05 -0.06 -0.07 0.00 0.00 0.00 0.03 0.04 0.05 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 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 -0.01 0.03 0.01 0.01 -0.05 -0.01 15 1 0.01 0.01 0.01 -0.15 -0.18 -0.24 0.28 0.35 0.47 16 1 -0.02 0.02 -0.01 0.22 -0.16 0.16 -0.42 0.30 -0.30 17 6 0.01 0.00 0.01 0.04 -0.02 0.04 0.02 -0.01 0.02 18 1 -0.04 0.11 0.01 -0.23 0.54 0.04 -0.12 0.28 0.02 19 1 -0.05 -0.07 -0.09 -0.28 -0.35 -0.47 -0.14 -0.18 -0.24 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 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 -- 1393.345351638.089321926.91611 X 0.99024 -0.11600 0.07732 Y 0.11448 0.99314 0.02374 Z -0.07954 -0.01466 0.99672 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06216 0.05287 0.04495 Rotational constants (GHZ): 1.29526 1.10174 0.93660 1 imaginary frequencies ignored. Zero-point vibrational energy 344635.0 (Joules/Mol) 82.36975 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.81 140.42 211.02 260.65 319.53 (Kelvin) 363.63 426.60 471.70 481.84 577.59 614.98 655.07 706.37 791.47 858.68 868.61 1037.29 1121.26 1184.96 1209.64 1231.90 1319.04 1362.74 1366.69 1410.75 1423.46 1479.87 1495.77 1638.19 1649.14 1680.69 1701.62 1789.80 1878.86 1911.93 1934.48 1972.76 2063.20 2145.62 2302.80 2533.90 2543.21 3917.85 3925.18 3936.70 3947.07 3961.02 3986.89 3999.09 4011.68 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095518 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151055 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105053 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.805 38.812 98.806 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.851 27.675 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.502 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.316 Vibration 5 0.648 1.807 1.942 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.437 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.411 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.116142D-43 -43.935013 -101.164105 Total V=0 0.276924D+17 16.442361 37.859935 Vib (Bot) 0.180716D-57 -57.743003 -132.958177 Vib (Bot) 1 0.387078D+01 0.587798 1.353455 Vib (Bot) 2 0.210371D+01 0.322985 0.743701 Vib (Bot) 3 0.138383D+01 0.141083 0.324856 Vib (Bot) 4 0.110825D+01 0.044636 0.102779 Vib (Bot) 5 0.889893D+00 -0.050662 -0.116654 Vib (Bot) 6 0.771238D+00 -0.112812 -0.259758 Vib (Bot) 7 0.642649D+00 -0.192026 -0.442156 Vib (Bot) 8 0.570672D+00 -0.243613 -0.560940 Vib (Bot) 9 0.556238D+00 -0.254739 -0.586558 Vib (Bot) 10 0.443516D+00 -0.353091 -0.813022 Vib (Bot) 11 0.408457D+00 -0.388854 -0.895370 Vib (Bot) 12 0.375025D+00 -0.425940 -0.980763 Vib (Bot) 13 0.337443D+00 -0.471800 -1.086360 Vib (Bot) 14 0.285251D+00 -0.544773 -1.254387 Vib (Bot) 15 0.251014D+00 -0.600303 -1.382248 Vib (Bot) 16 0.246389D+00 -0.608378 -1.400842 Vib (V=0) 0.430894D+03 2.634371 6.065863 Vib (V=0) 1 0.440294D+01 0.643742 1.482272 Vib (V=0) 2 0.266231D+01 0.425258 0.979194 Vib (V=0) 3 0.197139D+01 0.294773 0.678739 Vib (V=0) 4 0.171582D+01 0.234471 0.539889 Vib (V=0) 5 0.152074D+01 0.182055 0.419197 Vib (V=0) 6 0.141913D+01 0.152024 0.350047 Vib (V=0) 7 0.131425D+01 0.118677 0.273264 Vib (V=0) 8 0.125873D+01 0.099932 0.230101 Vib (V=0) 9 0.124793D+01 0.096191 0.221487 Vib (V=0) 10 0.116836D+01 0.067577 0.155602 Vib (V=0) 11 0.114563D+01 0.059044 0.135954 Vib (V=0) 12 0.112501D+01 0.051158 0.117796 Vib (V=0) 13 0.110321D+01 0.042660 0.098228 Vib (V=0) 14 0.107565D+01 0.031669 0.072921 Vib (V=0) 15 0.105947D+01 0.025089 0.057770 Vib (V=0) 16 0.105741D+01 0.024244 0.055824 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750717D+06 5.875476 13.528783 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024419 -0.000004587 -0.000015252 2 6 0.000031737 -0.000008260 0.000024471 3 6 0.000071374 0.000019999 0.000042528 4 6 -0.000025122 0.000003100 -0.000032040 5 1 0.000001809 0.000000663 -0.000000399 6 1 0.000007036 -0.000000041 0.000004690 7 1 -0.000011881 -0.000006065 -0.000009335 8 1 -0.000006012 -0.000000125 -0.000000852 9 8 -0.000024642 -0.000002864 0.000009081 10 8 -0.000002525 0.000001228 -0.000001821 11 16 -0.000015769 0.000010084 -0.000005004 12 6 -0.000015270 -0.000012601 -0.000014282 13 6 0.000002740 -0.000006974 -0.000014732 14 6 0.000004683 0.000002613 0.000007446 15 1 0.000000077 -0.000000122 -0.000000386 16 1 -0.000001344 -0.000001037 -0.000001643 17 6 0.000008361 0.000005081 0.000008336 18 1 0.000000069 0.000000177 -0.000000512 19 1 -0.000000903 -0.000000268 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071374 RMS 0.000015718 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056767 RMS 0.000012552 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 --- -0.07484 0.00215 0.01082 0.01160 0.01248 Eigenvalues --- 0.01688 0.01837 0.01926 0.01960 0.02071 Eigenvalues --- 0.02529 0.02975 0.04213 0.04429 0.04711 Eigenvalues --- 0.05442 0.07217 0.07903 0.08492 0.08531 Eigenvalues --- 0.08609 0.10138 0.10339 0.10662 0.10776 Eigenvalues --- 0.10853 0.13987 0.14736 0.15122 0.16087 Eigenvalues --- 0.18489 0.22355 0.25907 0.26452 0.26828 Eigenvalues --- 0.26898 0.27048 0.27603 0.27924 0.28068 Eigenvalues --- 0.28530 0.36634 0.37091 0.39170 0.44807 Eigenvalues --- 0.50194 0.53868 0.62493 0.75609 0.76641 Eigenvalues --- 0.81617 Eigenvectors required to have negative eigenvalues: R8 R11 D9 D2 R2 1 -0.76469 0.23228 -0.18920 0.18351 -0.16927 D4 R6 R1 D17 D10 1 0.16465 0.16210 0.15543 -0.15023 -0.14116 Angle between quadratic step and forces= 79.23 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040988 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62142 0.00001 0.00000 0.00011 0.00011 2.62153 R2 2.66463 0.00001 0.00000 -0.00009 -0.00009 2.66454 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.06063 0.00000 0.00000 0.00001 0.00001 2.06064 R5 2.79566 0.00000 0.00000 0.00002 0.00002 2.79568 R6 2.63205 -0.00002 0.00000 0.00009 0.00009 2.63214 R7 2.06303 0.00000 0.00000 0.00001 0.00001 2.06304 R8 3.62468 0.00004 0.00000 -0.00044 -0.00044 3.62425 R9 2.81131 0.00001 0.00000 0.00001 0.00001 2.81132 R10 2.04931 0.00000 0.00000 -0.00001 -0.00001 2.04929 R11 2.78065 0.00000 0.00000 0.00014 0.00014 2.78079 R12 2.69530 0.00000 0.00000 0.00004 0.00004 2.69534 R13 2.80999 -0.00001 0.00000 -0.00002 -0.00002 2.80997 R14 2.53221 0.00000 0.00000 -0.00001 -0.00001 2.53220 R15 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R19 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 A1 2.08927 0.00001 0.00000 0.00003 0.00003 2.08930 A2 2.10317 0.00000 0.00000 -0.00004 -0.00004 2.10313 A3 2.08354 0.00000 0.00000 0.00002 0.00002 2.08356 A4 2.10217 0.00000 0.00000 -0.00005 -0.00005 2.10212 A5 2.08796 0.00000 0.00000 0.00002 0.00002 2.08798 A6 2.02898 0.00000 0.00000 0.00001 0.00001 2.02899 A7 2.11129 0.00001 0.00000 0.00005 0.00005 2.11134 A8 1.67369 -0.00004 0.00000 -0.00029 -0.00029 1.67339 A9 2.08647 0.00001 0.00000 0.00000 0.00000 2.08647 A10 1.66853 -0.00001 0.00000 -0.00013 -0.00013 1.66841 A11 2.04580 -0.00001 0.00000 -0.00001 -0.00001 2.04579 A12 1.63208 0.00004 0.00000 0.00028 0.00028 1.63235 A13 2.05879 -0.00001 0.00000 -0.00007 -0.00007 2.05872 A14 2.10168 0.00001 0.00000 0.00008 0.00008 2.10176 A15 2.11115 0.00000 0.00000 0.00002 0.00002 2.11117 A16 2.09565 0.00006 0.00000 0.00018 0.00018 2.09583 A17 2.28120 0.00000 0.00000 -0.00012 -0.00012 2.28108 A18 2.01008 0.00001 0.00000 -0.00001 -0.00001 2.01007 A19 2.10677 -0.00001 0.00000 -0.00003 -0.00003 2.10675 A20 2.16627 0.00000 0.00000 0.00003 0.00003 2.16630 A21 2.01146 -0.00001 0.00000 -0.00002 -0.00002 2.01144 A22 2.11886 0.00000 0.00000 0.00000 0.00000 2.11887 A23 2.15275 0.00001 0.00000 0.00002 0.00002 2.15277 A24 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A27 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A28 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A29 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 D1 -3.04087 0.00000 0.00000 -0.00007 -0.00007 -3.04095 D2 0.49158 -0.00002 0.00000 -0.00003 -0.00003 0.49156 D3 -0.02881 0.00001 0.00000 0.00005 0.00005 -0.02877 D4 -2.77954 0.00000 0.00000 0.00010 0.00010 -2.77944 D5 0.02232 0.00001 0.00000 0.00001 0.00001 0.02233 D6 3.00258 0.00002 0.00000 0.00026 0.00026 3.00284 D7 -2.99120 0.00000 0.00000 -0.00011 -0.00011 -2.99131 D8 -0.01094 0.00001 0.00000 0.00014 0.00014 -0.01080 D9 -0.47641 0.00001 0.00000 0.00016 0.00016 -0.47625 D10 2.64956 0.00001 0.00000 0.00007 0.00007 2.64963 D11 3.04013 0.00000 0.00000 0.00022 0.00022 3.04035 D12 -0.11708 0.00000 0.00000 0.00013 0.00013 -0.11695 D13 2.91686 0.00000 0.00000 -0.00029 -0.00029 2.91657 D14 -0.06248 -0.00001 0.00000 -0.00055 -0.00055 -0.06303 D15 1.16877 0.00003 0.00000 0.00003 0.00003 1.16880 D16 -1.81057 0.00003 0.00000 -0.00023 -0.00023 -1.81080 D17 -0.53169 0.00000 0.00000 -0.00012 -0.00012 -0.53181 D18 2.77215 0.00000 0.00000 -0.00038 -0.00038 2.77177 D19 -1.12034 0.00001 0.00000 -0.00003 -0.00003 -1.12037 D20 3.03356 0.00001 0.00000 -0.00001 -0.00001 3.03355 D21 0.97753 0.00001 0.00000 -0.00003 -0.00003 0.97750 D22 0.51169 -0.00001 0.00000 0.00026 0.00026 0.51195 D23 -2.61810 0.00000 0.00000 0.00062 0.00062 -2.61748 D24 -2.92553 0.00000 0.00000 0.00043 0.00043 -2.92510 D25 0.22786 0.00001 0.00000 0.00079 0.00079 0.22865 D26 -1.21277 0.00001 0.00000 0.00043 0.00043 -1.21234 D27 1.94063 0.00002 0.00000 0.00079 0.00079 1.94142 D28 -1.84498 -0.00001 0.00000 0.00004 0.00004 -1.84495 D29 -0.01269 0.00001 0.00000 -0.00025 -0.00025 -0.01294 D30 -3.13833 0.00001 0.00000 -0.00015 -0.00015 -3.13848 D31 3.11664 0.00000 0.00000 -0.00062 -0.00062 3.11602 D32 -0.00900 0.00000 0.00000 -0.00052 -0.00052 -0.00952 D33 3.12235 0.00000 0.00000 -0.00018 -0.00018 3.12218 D34 -0.02128 0.00000 0.00000 -0.00025 -0.00025 -0.02153 D35 -0.00633 0.00000 0.00000 0.00022 0.00022 -0.00612 D36 3.13322 0.00000 0.00000 0.00014 0.00014 3.13336 D37 0.01987 0.00000 0.00000 -0.00001 -0.00001 0.01985 D38 -3.13198 0.00000 0.00000 -0.00010 -0.00010 -3.13208 D39 -3.13863 0.00000 0.00000 -0.00012 -0.00012 -3.13875 D40 -0.00729 0.00000 0.00000 -0.00021 -0.00021 -0.00750 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001388 0.001800 YES RMS Displacement 0.000410 0.001200 YES Predicted change in Energy=-2.297680D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4101 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0904 -DE/DX = 0.0 ! ! R5 R(2,13) 1.4794 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3928 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R8 R(3,9) 1.9181 -DE/DX = 0.0 ! ! R9 R(3,12) 1.4877 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0844 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4715 -DE/DX = 0.0 ! ! R12 R(10,11) 1.4263 -DE/DX = 0.0 ! ! R13 R(12,13) 1.487 -DE/DX = 0.0 ! ! R14 R(12,17) 1.34 -DE/DX = 0.0 ! ! R15 R(13,14) 1.3414 -DE/DX = 0.0 ! ! R16 R(14,15) 1.08 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0796 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0816 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0806 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.7064 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.5026 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.378 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.4456 -DE/DX = 0.0 ! ! A5 A(1,2,13) 119.6312 -DE/DX = 0.0 ! ! A6 A(8,2,13) 116.252 -DE/DX = 0.0 ! ! A7 A(4,3,7) 120.9681 -DE/DX = 0.0 ! ! A8 A(4,3,9) 95.8952 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.5457 -DE/DX = 0.0 ! ! A10 A(7,3,9) 95.5999 -DE/DX = 0.0 ! ! A11 A(7,3,12) 117.2159 -DE/DX = 0.0 ! ! A12 A(9,3,12) 93.5111 -DE/DX = 0.0 ! ! A13 A(1,4,3) 117.9598 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.4171 -DE/DX = 0.0 ! ! A15 A(3,4,6) 120.9598 -DE/DX = 0.0 ! ! A16 A(3,9,11) 120.0718 -DE/DX = 0.0001 ! ! A17 A(9,11,10) 130.7033 -DE/DX = 0.0 ! ! A18 A(3,12,13) 115.1691 -DE/DX = 0.0 ! ! A19 A(3,12,17) 120.7092 -DE/DX = 0.0 ! ! A20 A(13,12,17) 124.1179 -DE/DX = 0.0 ! ! A21 A(2,13,12) 115.2481 -DE/DX = 0.0 ! ! A22 A(2,13,14) 121.402 -DE/DX = 0.0 ! ! A23 A(12,13,14) 123.3435 -DE/DX = 0.0 ! ! A24 A(13,14,15) 123.2968 -DE/DX = 0.0 ! ! A25 A(13,14,16) 123.6917 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.0092 -DE/DX = 0.0 ! ! A27 A(12,17,18) 123.4153 -DE/DX = 0.0 ! ! A28 A(12,17,19) 123.5073 -DE/DX = 0.0 ! ! A29 A(18,17,19) 113.0773 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -174.2293 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) 28.1657 -DE/DX = 0.0 ! ! D3 D(5,1,2,8) -1.6509 -DE/DX = 0.0 ! ! D4 D(5,1,2,13) -159.256 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 1.279 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) 172.0352 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -171.3832 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) -0.627 -DE/DX = 0.0 ! ! D9 D(1,2,13,12) -27.2965 -DE/DX = 0.0 ! ! D10 D(1,2,13,14) 151.8088 -DE/DX = 0.0 ! ! D11 D(8,2,13,12) 174.1867 -DE/DX = 0.0 ! ! D12 D(8,2,13,14) -6.708 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) 167.1238 -DE/DX = 0.0 ! ! D14 D(7,3,4,6) -3.5798 -DE/DX = 0.0 ! ! D15 D(9,3,4,1) 66.9653 -DE/DX = 0.0 ! ! D16 D(9,3,4,6) -103.7383 -DE/DX = 0.0 ! ! D17 D(12,3,4,1) -30.4637 -DE/DX = 0.0 ! ! D18 D(12,3,4,6) 158.8327 -DE/DX = 0.0 ! ! D19 D(4,3,9,11) -64.1907 -DE/DX = 0.0 ! ! D20 D(7,3,9,11) 173.8105 -DE/DX = 0.0 ! ! D21 D(12,3,9,11) 56.0084 -DE/DX = 0.0 ! ! D22 D(4,3,12,13) 29.3177 -DE/DX = 0.0 ! ! D23 D(4,3,12,17) -150.006 -DE/DX = 0.0 ! ! D24 D(7,3,12,13) -167.6208 -DE/DX = 0.0 ! ! D25 D(7,3,12,17) 13.0555 -DE/DX = 0.0 ! ! D26 D(9,3,12,13) -69.4867 -DE/DX = 0.0 ! ! D27 D(9,3,12,17) 111.1896 -DE/DX = 0.0 ! ! D28 D(3,9,11,10) -105.7097 -DE/DX = 0.0 ! ! D29 D(3,12,13,2) -0.7271 -DE/DX = 0.0 ! ! D30 D(3,12,13,14) -179.813 -DE/DX = 0.0 ! ! D31 D(17,12,13,2) 178.5705 -DE/DX = 0.0 ! ! D32 D(17,12,13,14) -0.5154 -DE/DX = 0.0 ! ! D33 D(3,12,17,18) 178.8977 -DE/DX = 0.0 ! ! D34 D(3,12,17,19) -1.2193 -DE/DX = 0.0 ! ! D35 D(13,12,17,18) -0.3629 -DE/DX = 0.0 ! ! D36 D(13,12,17,19) 179.5201 -DE/DX = 0.0 ! ! D37 D(2,13,14,15) 1.1382 -DE/DX = 0.0 ! ! D38 D(2,13,14,16) -179.4492 -DE/DX = 0.0 ! ! D39 D(12,13,14,15) -179.8304 -DE/DX = 0.0 ! ! D40 D(12,13,14,16) -0.4178 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RPM6|ZDO|C8H8O2S1|YTS15|20-Nov-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,1.512013638,1.5307631205,-0.0123520671|C,1.38 71473432,0.1538085328,-0.1250958305|C,2.5876701383,1.5627898459,-2.159 8576891|C,2.1379796932,2.2623081044,-1.0425359746|H,1.0262994189,2.065 520676,0.8044336682|H,2.1286367322,3.3466378105,-1.029722539|H,2.88634 06215,2.0883310738,-3.068937758|H,0.8238985688,-0.4125499528,0.6172245 489|O,0.8472871754,1.0653358121,-2.7944543263|O,-0.3420214303,-1.19788 12371,-2.1618162819|S,-0.0053408617,0.1772310979,-1.9885482478|C,3.036 787338,0.1523967631,-2.0105872051|C,2.3787646035,-0.6082847875,-0.9153 735679|C,2.6619013745,-1.8888085182,-0.6336109016|H,2.1815815377,-2.44 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 03 18:30:04 2017.