Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 21028. 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 19-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\TS x ylxlene TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.21654 2.08661 0. C -1.22801 3.01532 0.25205 C -2.54136 2.58376 0.47833 C -2.84631 1.20887 0.45161 C -1.82481 0.28288 0.17897 C -0.51835 0.7207 -0.04257 H 0.8042 2.42479 -0.16863 H -0.99447 4.07933 0.27057 H -2.05009 -0.78147 0.14808 H 0.26909 -0.00337 -0.24789 S -5.90045 1.46527 -0.34037 C -3.64733 3.57575 0.70117 H -3.99939 3.59106 1.75063 H -3.37997 4.60737 0.3952 C -4.02161 0.57553 0.85895 H -4.19552 -0.45896 0.50875 H -4.17929 0.53229 1.95981 O -5.00504 2.83963 -0.4642 O -6.83188 1.50679 0.78961 Add virtual bond connecting atoms O18 and C12 Dist= 3.66D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4008 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0895 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5023 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4054 calculate D2E/DX2 analytically ! ! R9 R(4,15) 1.3958 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3956 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0893 calculate D2E/DX2 analytically ! ! R13 R(11,18) 1.645 calculate D2E/DX2 analytically ! ! R14 R(11,19) 1.465 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.107 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1088 calculate D2E/DX2 analytically ! ! R17 R(12,18) 1.9348 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.1059 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.1129 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9002 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0479 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.051 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2309 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.829 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.94 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0414 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.7138 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 119.2068 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.3035 calculate D2E/DX2 analytically ! ! A11 A(3,4,15) 128.2904 calculate D2E/DX2 analytically ! ! A12 A(5,4,15) 111.6938 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2987 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.9591 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.7403 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2152 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 119.9085 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 119.8762 calculate D2E/DX2 analytically ! ! A19 A(18,11,19) 112.363 calculate D2E/DX2 analytically ! ! A20 A(3,12,13) 112.5735 calculate D2E/DX2 analytically ! ! A21 A(3,12,14) 113.3238 calculate D2E/DX2 analytically ! ! A22 A(3,12,18) 100.1391 calculate D2E/DX2 analytically ! ! A23 A(13,12,14) 108.9909 calculate D2E/DX2 analytically ! ! A24 A(13,12,18) 110.6769 calculate D2E/DX2 analytically ! ! A25 A(14,12,18) 110.9161 calculate D2E/DX2 analytically ! ! A26 A(4,15,16) 117.6731 calculate D2E/DX2 analytically ! ! A27 A(4,15,17) 115.1871 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 104.7502 calculate D2E/DX2 analytically ! ! A29 A(11,18,12) 130.8826 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.7605 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.1119 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.5792 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.5484 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.6222 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.4632 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.7175 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.197 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0289 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) -177.7682 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.8434 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,12) 2.104 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8342 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,15) 168.6382 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) 176.9391 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,15) -13.5884 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,13) -108.4288 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,14) 15.8361 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,18) 134.0031 calculate D2E/DX2 analytically ! ! D20 D(4,3,12,13) 73.8132 calculate D2E/DX2 analytically ! ! D21 D(4,3,12,14) -161.9219 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,18) -43.7549 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.9742 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.5267 calculate D2E/DX2 analytically ! ! D25 D(15,4,5,6) -170.1476 calculate D2E/DX2 analytically ! ! D26 D(15,4,5,9) 9.3515 calculate D2E/DX2 analytically ! ! D27 D(3,4,15,16) 163.1695 calculate D2E/DX2 analytically ! ! D28 D(3,4,15,17) -72.4752 calculate D2E/DX2 analytically ! ! D29 D(5,4,15,16) -26.704 calculate D2E/DX2 analytically ! ! D30 D(5,4,15,17) 97.6513 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.2504 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 179.6642 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.7506 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.164 calculate D2E/DX2 analytically ! ! D35 D(19,11,18,12) 66.551 calculate D2E/DX2 analytically ! ! D36 D(3,12,18,11) 69.9618 calculate D2E/DX2 analytically ! ! D37 D(13,12,18,11) -49.0046 calculate D2E/DX2 analytically ! ! D38 D(14,12,18,11) -170.109 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216535 2.086614 0.000000 2 6 0 -1.228013 3.015315 0.252054 3 6 0 -2.541356 2.583760 0.478328 4 6 0 -2.846311 1.208868 0.451613 5 6 0 -1.824810 0.282877 0.178969 6 6 0 -0.518346 0.720700 -0.042569 7 1 0 0.804197 2.424793 -0.168630 8 1 0 -0.994469 4.079327 0.270569 9 1 0 -2.050094 -0.781471 0.148077 10 1 0 0.269088 -0.003374 -0.247886 11 16 0 -5.900445 1.465266 -0.340366 12 6 0 -3.647329 3.575751 0.701168 13 1 0 -3.999385 3.591059 1.750631 14 1 0 -3.379969 4.607374 0.395202 15 6 0 -4.021614 0.575527 0.858949 16 1 0 -4.195522 -0.458958 0.508746 17 1 0 -4.179292 0.532287 1.959807 18 8 0 -5.005038 2.839628 -0.464202 19 8 0 -6.831879 1.506785 0.789605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396103 0.000000 3 C 2.425025 1.400825 0.000000 4 C 2.808935 2.433508 1.408559 0.000000 5 C 2.423230 2.797807 2.428398 1.405439 0.000000 6 C 1.399508 2.419853 2.799088 2.429392 1.395570 7 H 1.088437 2.157677 3.411239 3.897356 3.408857 8 H 2.156222 1.089499 2.161653 3.420765 3.887273 9 H 3.407312 3.886156 3.416897 2.165074 1.088368 10 H 2.159937 3.406425 3.888347 3.415339 2.156050 11 S 5.727893 4.958350 3.633836 3.165550 4.275342 12 C 3.805196 2.523664 1.502292 2.511184 3.799643 13 H 4.431480 3.202767 2.181572 2.948196 4.259456 14 H 4.064201 2.680682 2.192076 3.440613 4.600712 15 C 4.183277 3.758337 2.523695 1.395844 2.318181 16 H 4.750905 4.576306 3.463427 2.145991 2.505863 17 H 4.686173 4.218044 3.014325 2.123499 2.962630 18 O 4.869525 3.848351 2.650200 2.856256 4.130919 19 O 6.687485 5.828202 4.434564 4.010953 5.190527 6 7 8 9 10 6 C 0.000000 7 H 2.160774 0.000000 8 H 3.406629 2.483058 0.000000 9 H 2.153861 4.304348 4.975611 0.000000 10 H 1.089261 2.487693 4.305092 2.478069 0.000000 11 S 5.441512 6.775132 5.592420 4.484597 6.342601 12 C 4.300581 4.679459 2.734350 4.673591 5.389727 13 H 4.855117 5.302654 3.385042 5.048459 5.927384 14 H 4.846315 4.752769 2.446421 5.556014 5.915080 15 C 3.620317 5.269170 4.667592 2.496733 4.468818 16 H 3.900918 5.811372 5.558732 2.199309 4.551131 17 H 4.177025 5.739946 5.057481 3.088982 4.994890 18 O 4.979763 5.831523 4.261620 4.713697 5.995486 19 O 6.416474 7.750523 6.400213 5.339770 7.333533 11 12 13 14 15 11 S 0.000000 12 C 3.258139 0.000000 13 H 3.536282 1.107046 0.000000 14 H 4.094716 1.108757 1.803818 0.000000 15 C 2.400000 3.027594 3.144682 4.108839 0.000000 16 H 2.707470 4.076324 4.240682 5.132810 1.105914 17 H 3.020532 3.336140 3.071190 4.437707 1.112933 18 O 1.644980 1.934771 2.545873 2.550363 2.800715 19 O 1.464967 3.798658 3.645654 4.656704 2.961358 16 17 18 19 16 H 0.000000 17 H 1.757387 0.000000 18 O 3.533074 3.446955 0.000000 19 O 3.300516 3.058633 2.585701 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 3.282258 0.308170 -0.216420 2 6 0 2.270780 1.236871 0.035634 3 6 0 0.957437 0.805316 0.261908 4 6 0 0.652482 -0.569576 0.235193 5 6 0 1.673983 -1.495567 -0.037451 6 6 0 2.980447 -1.057744 -0.258989 7 1 0 4.302990 0.646349 -0.385050 8 1 0 2.504324 2.300883 0.054149 9 1 0 1.448699 -2.559915 -0.068343 10 1 0 3.767881 -1.781818 -0.464306 11 16 0 -2.401652 -0.313178 -0.556786 12 6 0 -0.148536 1.797307 0.484748 13 1 0 -0.500592 1.812615 1.534211 14 1 0 0.118824 2.828930 0.178782 15 6 0 -0.522821 -1.202917 0.642529 16 1 0 -0.696729 -2.237402 0.292326 17 1 0 -0.680499 -1.246157 1.743387 18 8 0 -1.506245 1.061184 -0.680622 19 8 0 -3.333086 -0.271659 0.573185 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2711376 0.6084839 0.5183679 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 6.202568727307 0.582357319485 -0.408974443782 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 4.291152218076 2.337347760135 0.067338586916 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 1.809293675906 1.521826857734 0.494934477908 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.233012390789 -1.076342517330 0.444450444268 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.163369624759 -2.826211799083 -0.070772047506 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.632228740187 -1.998846094020 -0.489418195533 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 8.131472626041 1.221423123059 -0.727638961571 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 4.732486303723 4.348039067334 0.102326866266 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.737644677006 -4.837538053375 -0.129149467203 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 7.120263425715 -3.367147569351 -0.877411095959 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 S11 Shell 11 SPD 6 bf 29 - 37 -4.538464469897 -0.591820844489 -1.052172968728 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 -0.280692511053 3.396418055180 0.916041049361 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 H13 Shell 13 S 6 bf 42 - 42 -0.945981936137 3.425345944993 2.899238705957 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 43 - 43 0.224544556983 5.345903026295 0.337849103386 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 C15 Shell 15 SP 6 bf 44 - 47 -0.987988334315 -2.273183682349 1.214203928334 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 H16 Shell 16 S 6 bf 48 - 48 -1.316626715474 -4.228077039614 0.552416167419 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 H17 Shell 17 S 6 bf 49 - 49 -1.285956566850 -2.354895457278 3.294524059530 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 O18 Shell 18 SP 6 bf 50 - 53 -2.846390610108 2.005347039171 -1.286189094120 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -6.298619645216 -0.513361405264 1.083162759375 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0961115483 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) = 0.639950873017E-01 A.U. after 23 cycles NFock= 22 Conv=0.81D-08 -V/T= 1.0019 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=1.26D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.16D-03 Max=4.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.22D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.40D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.67D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.44D-06 Max=9.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.81D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.95D-07 Max=8.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.06D-07 Max=2.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=6.00D-08 Max=6.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.31D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.09D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 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 -- -1.13055 -1.10861 -1.00502 -0.99604 -0.97639 Alpha occ. eigenvalues -- -0.89172 -0.83894 -0.78525 -0.76036 -0.71388 Alpha occ. eigenvalues -- -0.62667 -0.59125 -0.58317 -0.57128 -0.54259 Alpha occ. eigenvalues -- -0.52648 -0.52196 -0.51631 -0.49856 -0.48893 Alpha occ. eigenvalues -- -0.46418 -0.45394 -0.44726 -0.43280 -0.40461 Alpha occ. eigenvalues -- -0.37787 -0.36581 -0.35171 -0.30001 Alpha virt. eigenvalues -- -0.04414 -0.02174 0.00927 0.02274 0.03295 Alpha virt. eigenvalues -- 0.06175 0.09221 0.12397 0.15063 0.16590 Alpha virt. eigenvalues -- 0.17126 0.17577 0.17977 0.18451 0.18644 Alpha virt. eigenvalues -- 0.19134 0.20113 0.20444 0.20918 0.21010 Alpha virt. eigenvalues -- 0.21617 0.21901 0.22077 0.22220 0.22456 Alpha virt. eigenvalues -- 0.22735 0.24693 0.25779 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.13055 -1.10861 -1.00502 -0.99604 -0.97639 1 1 C 1S 0.01623 0.32027 0.40238 0.02245 0.16407 2 1PX -0.00779 -0.12380 -0.04749 -0.04271 -0.00188 3 1PY -0.00258 -0.03690 -0.02786 0.13875 -0.03306 4 1PZ 0.00124 0.02103 0.00633 0.01768 -0.00271 5 2 C 1S 0.01872 0.34479 0.23820 0.33266 0.02979 6 1PX -0.00498 -0.04327 0.12674 -0.11125 0.07751 7 1PY -0.00844 -0.12282 -0.07015 0.03518 -0.02904 8 1PZ 0.00047 0.00137 -0.02949 0.02385 -0.01890 9 3 C 1S 0.03661 0.38781 -0.15069 0.38373 -0.12395 10 1PX -0.00513 0.07307 0.17522 0.00658 0.03782 11 1PY -0.01426 -0.08893 0.07194 0.19038 0.00831 12 1PZ 0.00049 -0.01664 -0.03295 0.00951 -0.01734 13 4 C 1S 0.05974 0.41772 -0.37199 -0.16655 -0.14090 14 1PX -0.01237 0.09894 0.11905 -0.02729 0.01711 15 1PY -0.00047 0.02733 0.03419 0.22720 -0.00624 16 1PZ 0.00156 -0.00778 -0.04216 0.00907 -0.02020 17 5 C 1S 0.03165 0.36288 -0.05632 -0.36985 -0.00806 18 1PX -0.00888 0.00046 0.19539 -0.00082 0.08443 19 1PY 0.01083 0.13385 0.00097 -0.01202 -0.00569 20 1PZ 0.00279 0.01275 -0.04341 -0.00455 -0.02065 21 6 C 1S 0.01841 0.32679 0.29545 -0.25114 0.14874 22 1PX -0.00814 -0.09956 0.04397 0.08118 0.02304 23 1PY 0.00418 0.08054 0.10961 0.05763 0.04022 24 1PZ 0.00200 0.02597 -0.00178 -0.01263 -0.00242 25 7 H 1S 0.00394 0.08952 0.15745 0.01104 0.06908 26 8 H 1S 0.00480 0.10203 0.08707 0.16067 0.00705 27 9 H 1S 0.01164 0.10984 -0.04842 -0.16464 -0.00998 28 10 H 1S 0.00470 0.09239 0.11462 -0.10383 0.06303 29 11 S 1S 0.56919 -0.04254 -0.05705 0.00880 0.19005 30 1PX -0.14025 0.03577 -0.13266 0.01122 0.21837 31 1PY 0.08593 -0.00749 -0.05844 0.03074 0.22658 32 1PZ 0.26040 -0.02127 0.03699 -0.00432 -0.11079 33 1D 0 0.02056 -0.00326 0.01579 -0.00167 -0.03699 34 1D+1 -0.07365 0.00891 -0.01745 0.00083 0.02167 35 1D-1 -0.00204 0.00027 0.00212 0.00152 -0.00724 36 1D+2 0.02570 -0.00193 0.00935 -0.00091 -0.02946 37 1D-2 0.01447 -0.00110 -0.01146 0.00400 0.04197 38 12 C 1S 0.01756 0.13517 -0.19191 0.41423 -0.09372 39 1PX -0.00200 0.06342 -0.01381 0.11243 -0.06411 40 1PY -0.01436 -0.05037 0.05917 -0.02738 -0.00178 41 1PZ 0.00128 -0.00532 -0.00387 0.00400 -0.02707 42 13 H 1S 0.01162 0.05160 -0.08917 0.16939 -0.04079 43 14 H 1S 0.00311 0.05119 -0.06111 0.19097 -0.04305 44 15 C 1S 0.07620 0.15475 -0.33688 -0.17216 -0.08699 45 1PX -0.02090 0.10058 -0.11413 -0.07489 -0.05615 46 1PY 0.02053 0.03508 -0.04860 0.03330 -0.00166 47 1PZ -0.01613 -0.02405 0.03164 0.02089 -0.00731 48 16 H 1S 0.03212 0.05721 -0.13118 -0.09466 -0.03487 49 17 H 1S 0.03033 0.05420 -0.12842 -0.06087 -0.03867 50 18 O 1S 0.18182 0.00445 -0.26694 0.11106 0.74678 51 1PX -0.08190 0.02239 -0.00438 0.03232 -0.10721 52 1PY -0.10647 0.00351 0.06127 0.00287 -0.17508 53 1PZ 0.04232 0.00700 -0.03320 0.03418 0.01718 54 19 O 1S 0.63377 -0.07244 0.17028 -0.01109 -0.31476 55 1PX 0.21084 -0.01870 0.01040 -0.00010 -0.01122 56 1PY 0.00356 -0.00013 -0.01111 0.00636 0.04176 57 1PZ -0.24077 0.02644 -0.03682 0.00176 0.04083 6 7 8 9 10 O O O O O Eigenvalues -- -0.89172 -0.83894 -0.78525 -0.76036 -0.71388 1 1 C 1S -0.15052 0.35547 0.11858 -0.10897 -0.20372 2 1PX 0.05873 0.13622 0.08196 -0.02425 -0.05802 3 1PY -0.23930 -0.04896 -0.21611 -0.08401 -0.14903 4 1PZ -0.02832 -0.02828 -0.03059 -0.00048 0.00122 5 2 C 1S -0.32858 -0.08551 -0.30769 0.01001 0.11112 6 1PX -0.09987 0.21193 -0.05415 -0.13086 -0.25391 7 1PY 0.03076 0.00260 -0.19023 0.02262 0.08450 8 1PZ 0.02003 -0.03651 -0.00156 0.03023 0.05182 9 3 C 1S 0.01839 -0.20635 0.21671 0.11359 0.18696 10 1PX -0.19316 -0.17168 -0.16123 0.03856 0.11705 11 1PY 0.12079 0.09726 -0.29169 0.05902 0.12772 12 1PZ 0.04324 0.05307 0.01421 0.01057 -0.02133 13 4 C 1S -0.14160 -0.05911 0.20992 -0.09053 -0.16155 14 1PX 0.08928 -0.27669 -0.02868 -0.03293 -0.16646 15 1PY 0.02711 -0.11235 0.32901 0.07800 0.09647 16 1PZ -0.03330 0.08728 0.02503 0.00261 0.08012 17 5 C 1S 0.22873 -0.22302 -0.32550 -0.03687 -0.14895 18 1PX 0.20818 -0.00532 0.02219 0.12217 0.22893 19 1PY -0.03656 -0.05636 0.19207 -0.02532 -0.08985 20 1PZ -0.04767 0.00758 0.00756 -0.02836 -0.03854 21 6 C 1S 0.36701 0.12094 0.09859 0.12203 0.24567 22 1PX -0.04968 0.20880 0.17038 0.01328 0.09864 23 1PY -0.13157 0.13965 0.17503 -0.07217 -0.16270 24 1PZ -0.00101 -0.02739 -0.02046 -0.00851 -0.02735 25 7 H 1S -0.07508 0.22719 0.06156 -0.07833 -0.15561 26 8 H 1S -0.14160 -0.00810 -0.25847 0.00076 0.06798 27 9 H 1S 0.09923 -0.06365 -0.26290 -0.01541 -0.03872 28 10 H 1S 0.19418 0.09187 0.04992 0.09087 0.22768 29 11 S 1S -0.05301 0.02217 -0.02644 0.52988 -0.21161 30 1PX -0.03791 0.04825 -0.00575 0.08756 0.03094 31 1PY 0.00694 -0.06460 0.00883 -0.02656 -0.03124 32 1PZ 0.01112 0.03373 0.00212 -0.05802 0.04421 33 1D 0 0.00485 0.00195 0.00067 -0.01070 0.00240 34 1D+1 -0.00442 0.01040 -0.00179 0.01394 0.00319 35 1D-1 0.00430 0.00067 0.00119 -0.00502 -0.00476 36 1D+2 0.00350 0.00394 0.00302 -0.00912 0.00171 37 1D-2 -0.00202 -0.01026 0.00171 0.00810 -0.00533 38 12 C 1S 0.44243 0.26674 -0.11954 -0.04813 -0.19498 39 1PX 0.01667 -0.04157 0.00163 0.11362 0.09418 40 1PY 0.03779 0.06053 -0.16601 -0.02191 -0.12361 41 1PZ 0.04024 0.05882 -0.01686 0.04478 -0.11337 42 13 H 1S 0.21721 0.16353 -0.06493 -0.02384 -0.17705 43 14 H 1S 0.21334 0.13886 -0.14858 -0.03043 -0.12875 44 15 C 1S -0.22990 0.42271 -0.10550 0.06041 0.29763 45 1PX -0.04137 -0.00633 0.03215 -0.11683 -0.09300 46 1PY 0.00030 -0.03504 0.15618 0.00350 -0.08273 47 1PZ 0.00651 0.03235 -0.00570 -0.01209 0.11224 48 16 H 1S -0.10154 0.20851 -0.14005 0.04264 0.17669 49 17 H 1S -0.09613 0.21209 -0.05700 0.03316 0.21453 50 18 O 1S 0.05100 -0.08132 -0.01344 -0.42865 0.15393 51 1PX 0.05952 0.05106 0.01945 -0.15375 0.05977 52 1PY 0.05465 0.01995 -0.01387 -0.24139 0.06515 53 1PZ 0.04591 0.04312 0.00333 -0.02069 -0.02996 54 19 O 1S 0.06221 -0.04557 0.02839 -0.47999 0.18625 55 1PX -0.00653 0.01723 -0.00771 0.14910 -0.06034 56 1PY 0.00314 -0.01567 0.00389 -0.01069 -0.01449 57 1PZ -0.00050 0.01008 0.00500 -0.15610 0.10557 11 12 13 14 15 O O O O O Eigenvalues -- -0.62667 -0.59125 -0.58317 -0.57128 -0.54259 1 1 C 1S 0.03197 -0.03335 0.16795 -0.08430 0.00510 2 1PX 0.35346 -0.18221 0.09712 -0.08815 -0.16418 3 1PY 0.15952 0.28837 0.08995 0.01783 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26 8 H 1S 0.85975 27 9 H 1S 0.84097 28 10 H 1S 0.85974 29 11 S 1S 1.87518 30 1PX 0.79835 31 1PY 0.83241 32 1PZ 0.95390 33 1D 0 0.07431 34 1D+1 0.08621 35 1D-1 0.04148 36 1D+2 0.05313 37 1D-2 0.10385 38 12 C 1S 1.15602 39 1PX 0.77785 40 1PY 0.99287 41 1PZ 0.92598 42 13 H 1S 0.85934 43 14 H 1S 0.86775 44 15 C 1S 1.14222 45 1PX 1.14136 46 1PY 1.17155 47 1PZ 1.15340 48 16 H 1S 0.84530 49 17 H 1S 0.81182 50 18 O 1S 1.92236 51 1PX 1.58885 52 1PY 1.54017 53 1PZ 1.63184 54 19 O 1S 1.88698 55 1PX 1.54791 56 1PY 1.69031 57 1PZ 1.52459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209470 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.087663 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.183676 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.782630 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259257 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.071998 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847563 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859754 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840967 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859743 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.818806 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.852714 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 H 0.859337 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867749 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.608541 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.845304 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.811822 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.683214 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.649791 Mulliken charges: 1 1 C -0.209470 2 C -0.087663 3 C -0.183676 4 C 0.217370 5 C -0.259257 6 C -0.071998 7 H 0.152437 8 H 0.140246 9 H 0.159033 10 H 0.140257 11 S 1.181194 12 C 0.147286 13 H 0.140663 14 H 0.132251 15 C -0.608541 16 H 0.154696 17 H 0.188178 18 O -0.683214 19 O -0.649791 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.057033 2 C 0.052583 3 C -0.183676 4 C 0.217370 5 C -0.100224 6 C 0.068260 11 S 1.181194 12 C 0.420200 15 C -0.265667 18 O -0.683214 19 O -0.649791 APT charges: 1 1 C -0.209470 2 C -0.087663 3 C -0.183676 4 C 0.217370 5 C -0.259257 6 C -0.071998 7 H 0.152437 8 H 0.140246 9 H 0.159033 10 H 0.140257 11 S 1.181194 12 C 0.147286 13 H 0.140663 14 H 0.132251 15 C -0.608541 16 H 0.154696 17 H 0.188178 18 O -0.683214 19 O -0.649791 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.057033 2 C 0.052583 3 C -0.183676 4 C 0.217370 5 C -0.100224 6 C 0.068260 11 S 1.181194 12 C 0.420200 15 C -0.265667 18 O -0.683214 19 O -0.649791 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1667 Y= 0.0435 Z= -1.1186 Tot= 3.3587 N-N= 3.330961115483D+02 E-N=-5.956067714121D+02 KE=-3.391315215792D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.130553 -0.867033 2 O -1.108613 -1.114531 3 O -1.005024 -0.991072 4 O -0.996044 -1.000061 5 O -0.976387 -0.814904 6 O -0.891720 -0.893647 7 O -0.838935 -0.853786 8 O -0.785251 -0.782863 9 O -0.760356 -0.640424 10 O -0.713878 -0.709684 11 O -0.626669 -0.624303 12 O -0.591246 -0.547449 13 O -0.583169 -0.581752 14 O -0.571285 -0.481953 15 O -0.542586 -0.471378 16 O -0.526476 -0.522512 17 O -0.521964 -0.504654 18 O -0.516313 -0.486947 19 O -0.498562 -0.397670 20 O -0.488931 -0.392407 21 O -0.464182 -0.462579 22 O -0.453935 -0.440867 23 O -0.447263 -0.444616 24 O -0.432801 -0.317761 25 O -0.404609 -0.257026 26 O -0.377875 -0.270559 27 O -0.365808 -0.393454 28 O -0.351708 -0.376441 29 O -0.300014 -0.314243 30 V -0.044139 -0.271548 31 V -0.021738 -0.205344 32 V 0.009273 -0.269823 33 V 0.022739 -0.255314 34 V 0.032949 -0.094669 35 V 0.061751 -0.102641 36 V 0.092212 -0.240814 37 V 0.123967 -0.212775 38 V 0.150628 -0.206935 39 V 0.165903 -0.233752 40 V 0.171259 -0.197205 41 V 0.175769 -0.220440 42 V 0.179773 -0.208498 43 V 0.184510 -0.237235 44 V 0.186443 -0.209106 45 V 0.191337 -0.231492 46 V 0.201126 -0.085466 47 V 0.204444 -0.231242 48 V 0.209180 -0.221677 49 V 0.210098 -0.132970 50 V 0.216166 -0.234372 51 V 0.219011 -0.115006 52 V 0.220770 -0.223864 53 V 0.222200 -0.102602 54 V 0.224557 -0.207528 55 V 0.227345 -0.222045 56 V 0.246932 -0.259958 57 V 0.257787 -0.019819 Total kinetic energy from orbitals=-3.391315215792D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 156.298 5.696 107.318 0.829 -1.731 44.191 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 -0.001935759 0.010197433 0.001550620 2 6 0.008892706 -0.000260420 -0.007152458 3 6 -0.037507107 0.017712263 -0.000485450 4 6 0.022033638 0.008854495 0.003124832 5 6 0.032947184 -0.002675545 -0.014871422 6 6 -0.006875907 -0.008179231 -0.000622201 7 1 -0.000304849 -0.000089776 0.000606004 8 1 0.000284444 -0.000192105 -0.000020683 9 1 0.001168993 -0.000548543 -0.000048389 10 1 0.000442720 0.000049319 0.000435255 11 16 0.079811001 0.032205518 0.065347978 12 6 0.006838087 -0.041168914 -0.014341237 13 1 -0.017644904 -0.008687320 -0.016383139 14 1 -0.018920390 -0.011611510 -0.013057907 15 6 -0.080932819 -0.021219920 -0.004459976 16 1 0.000962288 0.008086967 0.001897146 17 1 -0.011941572 0.012362457 -0.014818808 18 8 0.019804856 0.009620653 0.029637264 19 8 0.002877389 -0.004455822 -0.016337427 ------------------------------------------------------------------- Cartesian Forces: Max 0.080932819 RMS 0.022231844 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.216419534 RMS 0.041734918 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.35292 -0.03315 -0.00172 0.00078 0.00979 Eigenvalues --- 0.01190 0.01284 0.01807 0.02334 0.02487 Eigenvalues --- 0.02594 0.02777 0.02895 0.02999 0.03826 Eigenvalues --- 0.04953 0.05342 0.07149 0.07965 0.09446 Eigenvalues --- 0.10936 0.11093 0.11293 0.11403 0.12343 Eigenvalues --- 0.13694 0.14675 0.15359 0.16024 0.16611 Eigenvalues --- 0.17354 0.22578 0.23915 0.24768 0.25126 Eigenvalues --- 0.25621 0.26319 0.26436 0.26895 0.27762 Eigenvalues --- 0.28145 0.32444 0.37923 0.45341 0.46630 Eigenvalues --- 0.52383 0.53407 0.54342 0.64543 0.72817 Eigenvalues --- 1.20559 Eigenvectors required to have negative eigenvalues: A29 R17 R13 A22 D22 1 0.56817 0.43156 -0.28657 0.25521 -0.21127 D19 A25 R9 D29 D36 1 -0.19659 -0.19347 -0.17429 -0.11557 0.10556 RFO step: Lambda0=1.495866251D-01 Lambda=-1.52358390D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.270 Iteration 1 RMS(Cart)= 0.03996470 RMS(Int)= 0.00194807 Iteration 2 RMS(Cart)= 0.00270434 RMS(Int)= 0.00045123 Iteration 3 RMS(Cart)= 0.00000441 RMS(Int)= 0.00045122 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00045122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63825 -0.00438 0.00000 -0.02193 -0.02195 2.61630 R2 2.64469 0.01418 0.00000 0.01984 0.01981 2.66449 R3 2.05685 -0.00041 0.00000 -0.00056 -0.00056 2.05628 R4 2.64717 0.00045 0.00000 0.02559 0.02561 2.67278 R5 2.05885 -0.00013 0.00000 0.00079 0.00079 2.05964 R6 2.66179 -0.00137 0.00000 0.01004 0.01008 2.67187 R7 2.83892 -0.06431 0.00000 -0.05961 -0.05961 2.77931 R8 2.65589 0.02635 0.00000 0.02756 0.02758 2.68348 R9 2.63776 0.07267 0.00000 -0.00228 -0.00228 2.63548 R10 2.63725 0.00135 0.00000 -0.02131 -0.02133 2.61592 R11 2.05672 0.00030 0.00000 0.00030 0.00030 2.05701 R12 2.05841 0.00021 0.00000 0.00078 0.00078 2.05919 R13 3.10856 -0.06450 0.00000 -0.14259 -0.14259 2.96597 R14 2.76839 -0.01456 0.00000 -0.01309 -0.01309 2.75529 R15 2.09201 -0.01004 0.00000 -0.00689 -0.00689 2.08513 R16 2.09525 -0.01176 0.00000 -0.00819 -0.00819 2.08706 R17 3.65619 -0.13351 0.00000 0.21605 0.21605 3.87224 R18 2.08987 -0.00832 0.00000 -0.00752 -0.00752 2.08235 R19 2.10314 -0.01345 0.00000 -0.01461 -0.01461 2.08853 A1 2.09265 0.00121 0.00000 -0.00121 -0.00126 2.09139 A2 2.09523 -0.00067 0.00000 0.00522 0.00525 2.10048 A3 2.09529 -0.00053 0.00000 -0.00402 -0.00399 2.09129 A4 2.09842 -0.01316 0.00000 0.00791 0.00791 2.10633 A5 2.09141 0.00626 0.00000 0.00061 0.00061 2.09202 A6 2.09335 0.00691 0.00000 -0.00852 -0.00852 2.08483 A7 2.09512 0.02737 0.00000 -0.00582 -0.00579 2.08933 A8 2.10685 0.06208 0.00000 -0.01392 -0.01397 2.09288 A9 2.08055 -0.08977 0.00000 0.01926 0.01919 2.09974 A10 2.08224 -0.01911 0.00000 -0.01045 -0.01043 2.07181 A11 2.23909 -0.03932 0.00000 -0.00330 -0.00338 2.23571 A12 1.94942 0.06131 0.00000 0.01617 0.01613 1.96555 A13 2.09961 -0.00284 0.00000 0.00805 0.00806 2.10766 A14 2.09368 0.00265 0.00000 -0.00981 -0.00981 2.08387 A15 2.08986 0.00023 0.00000 0.00175 0.00175 2.09161 A16 2.09815 0.00660 0.00000 0.00147 0.00142 2.09957 A17 2.09280 -0.00360 0.00000 -0.00550 -0.00548 2.08732 A18 2.09223 -0.00299 0.00000 0.00404 0.00406 2.09630 A19 1.96110 0.01935 0.00000 0.04863 0.04863 2.00974 A20 1.96478 0.02644 0.00000 0.03744 0.03499 1.99976 A21 1.97787 0.06227 0.00000 0.03300 0.03221 2.01008 A22 1.74776 -0.14922 0.00000 -0.05166 -0.05160 1.69615 A23 1.90225 -0.00522 0.00000 0.01513 0.01377 1.91602 A24 1.93168 -0.00624 0.00000 -0.06933 -0.06886 1.86282 A25 1.93585 0.06526 0.00000 0.02808 0.02868 1.96454 A26 2.05378 0.00065 0.00000 0.00252 0.00238 2.05616 A27 2.01039 0.01440 0.00000 0.02752 0.02737 2.03777 A28 1.82824 0.00126 0.00000 -0.00381 -0.00403 1.82421 A29 2.28433 -0.21642 0.00000 0.01788 0.01788 2.30221 D1 0.01327 0.00439 0.00000 0.00745 0.00744 0.02071 D2 -3.12609 -0.00095 0.00000 0.00263 0.00256 -3.12353 D3 -3.13425 0.00435 0.00000 0.00641 0.00643 -3.12782 D4 0.00957 -0.00099 0.00000 0.00159 0.00155 0.01112 D5 -0.01086 0.00346 0.00000 0.00093 0.00096 -0.00990 D6 3.13222 -0.00115 0.00000 -0.00043 -0.00042 3.13181 D7 3.13666 0.00350 0.00000 0.00195 0.00194 3.13860 D8 -0.00344 -0.00111 0.00000 0.00058 0.00056 -0.00288 D9 -0.00050 -0.01190 0.00000 -0.01056 -0.01056 -0.01106 D10 -3.10264 -0.00063 0.00000 0.00337 0.00319 -3.09945 D11 3.13886 -0.00657 0.00000 -0.00572 -0.00569 3.13317 D12 0.03672 0.00470 0.00000 0.00820 0.00806 0.04478 D13 -0.01456 0.01165 0.00000 0.00540 0.00540 -0.00916 D14 2.94329 0.03907 0.00000 0.02477 0.02468 2.96798 D15 3.08817 0.00394 0.00000 -0.00905 -0.00915 3.07902 D16 -0.23716 0.03135 0.00000 0.01031 0.01013 -0.22703 D17 -1.89244 -0.02223 0.00000 -0.08757 -0.08848 -1.98092 D18 0.27639 0.04162 0.00000 -0.01072 -0.00999 0.26640 D19 2.33880 0.05786 0.00000 0.00630 0.00643 2.34523 D20 1.28828 -0.01363 0.00000 -0.07321 -0.07409 1.21420 D21 -2.82607 0.05022 0.00000 0.00365 0.00440 -2.82167 D22 -0.76367 0.06645 0.00000 0.02066 0.02083 -0.74284 D23 0.01700 -0.00397 0.00000 0.00301 0.00295 0.01996 D24 -3.13333 0.00076 0.00000 0.00156 0.00155 -3.13178 D25 -2.96964 -0.01836 0.00000 -0.01186 -0.01197 -2.98160 D26 0.16321 -0.01363 0.00000 -0.01331 -0.01337 0.14984 D27 2.84784 -0.01016 0.00000 0.01141 0.01128 2.85912 D28 -1.26493 0.00606 0.00000 0.03450 0.03451 -1.23042 D29 -0.46607 0.00941 0.00000 0.02741 0.02741 -0.43867 D30 1.70434 0.02563 0.00000 0.05050 0.05064 1.75498 D31 -0.00437 -0.00382 0.00000 -0.00624 -0.00624 -0.01061 D32 3.13573 0.00078 0.00000 -0.00488 -0.00486 3.13087 D33 -3.13724 -0.00855 0.00000 -0.00473 -0.00477 3.14117 D34 0.00286 -0.00395 0.00000 -0.00337 -0.00340 -0.00053 D35 1.16153 0.01498 0.00000 0.01784 0.01784 1.17938 D36 1.22106 -0.03923 0.00000 -0.00147 0.00011 1.22118 D37 -0.85529 0.01219 0.00000 0.01167 0.00999 -0.84531 D38 -2.96896 -0.02082 0.00000 0.02043 0.02054 -2.94842 Item Value Threshold Converged? Maximum Force 0.216420 0.000450 NO RMS Force 0.041735 0.000300 NO Maximum Displacement 0.162203 0.001800 NO RMS Displacement 0.041324 0.001200 NO Predicted change in Energy=-3.820184D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.218004 2.093926 -0.015883 2 6 0 -1.213637 3.018224 0.250934 3 6 0 -2.539552 2.597343 0.506408 4 6 0 -2.855511 1.219540 0.476150 5 6 0 -1.824875 0.289852 0.176209 6 6 0 -0.530134 0.719588 -0.058779 7 1 0 0.802893 2.422964 -0.199046 8 1 0 -0.976417 4.081882 0.267541 9 1 0 -2.057647 -0.772906 0.140848 10 1 0 0.254613 -0.003896 -0.278176 11 16 0 -5.858568 1.438234 -0.350091 12 6 0 -3.594792 3.595916 0.735351 13 1 0 -4.012256 3.596539 1.756732 14 1 0 -3.338221 4.627520 0.435829 15 6 0 -4.036943 0.598568 0.880650 16 1 0 -4.217421 -0.434005 0.540829 17 1 0 -4.238321 0.571933 1.967025 18 8 0 -5.012647 2.753794 -0.480928 19 8 0 -6.839691 1.437114 0.728460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384487 0.000000 3 C 2.432242 1.414376 0.000000 4 C 2.821895 2.445759 1.413891 0.000000 5 C 2.423554 2.797000 2.438096 1.420034 0.000000 6 C 1.409989 2.418021 2.807697 2.437925 1.384285 7 H 1.088139 2.150165 3.420528 3.909992 3.405311 8 H 2.146506 1.089916 2.168940 3.430381 3.886864 9 H 3.409923 3.885504 3.424098 2.172293 1.088525 10 H 2.166338 3.401312 3.897355 3.426175 2.148725 11 S 5.688373 4.942973 3.618424 3.122315 4.226873 12 C 3.771342 2.497656 1.470746 2.502176 3.791479 13 H 4.449309 3.230192 2.174984 2.937358 4.268122 14 H 4.044613 2.671680 2.182767 3.442232 4.601411 15 C 4.198114 3.771251 2.525339 1.394635 2.341962 16 H 4.764000 4.585263 3.464895 2.143173 2.526102 17 H 4.734061 4.251826 3.020183 2.134073 3.018496 18 O 4.862128 3.877888 2.667491 2.814812 4.082245 19 O 6.695684 5.863482 4.459443 3.998085 5.173932 6 7 8 9 10 6 C 0.000000 7 H 2.167515 0.000000 8 H 3.407443 2.477025 0.000000 9 H 2.144921 4.302534 4.975346 0.000000 10 H 1.089675 2.489281 4.301955 2.472550 0.000000 11 S 5.384563 6.735545 5.586210 4.424608 6.281392 12 C 4.277387 4.646348 2.703867 4.669353 5.366917 13 H 4.868069 5.328039 3.416075 5.052091 5.942234 14 H 4.837553 4.734127 2.429848 5.558011 5.904936 15 C 3.632476 5.283765 4.677200 2.519099 4.485899 16 H 3.909781 5.823507 5.565251 2.222490 4.566710 17 H 4.228041 5.790683 5.084093 3.146244 5.055587 18 O 4.940559 5.831758 4.314530 4.642870 5.948948 19 O 6.398835 7.761524 6.448661 5.300700 7.308828 11 12 13 14 15 11 S 0.000000 12 C 3.310357 0.000000 13 H 3.536362 1.103402 0.000000 14 H 4.140214 1.104422 1.806110 0.000000 15 C 2.353313 3.033267 3.123453 4.113215 0.000000 16 H 2.644311 4.082373 4.214949 5.138390 1.101933 17 H 2.957145 3.328007 3.040324 4.427475 1.105204 18 O 1.569522 2.049101 2.591934 2.674882 2.729632 19 O 1.458039 3.897415 3.703356 4.746011 2.929457 16 17 18 19 16 H 0.000000 17 H 1.745390 0.000000 18 O 3.440702 3.369358 0.000000 19 O 3.226855 3.008273 2.556239 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 3.277471 0.269914 -0.241468 2 6 0 2.298085 1.214307 0.014908 3 6 0 0.966072 0.819182 0.279626 4 6 0 0.627171 -0.553454 0.269475 5 6 0 1.641374 -1.504281 -0.020035 6 6 0 2.942422 -1.099498 -0.264313 7 1 0 4.303184 0.579308 -0.431819 8 1 0 2.552999 2.273992 0.016009 9 1 0 1.390871 -2.563404 -0.039912 10 1 0 3.714421 -1.838949 -0.475550 11 16 0 -2.374119 -0.296320 -0.552105 12 6 0 -0.071783 1.838296 0.497242 13 1 0 -0.486341 1.860136 1.519573 14 1 0 0.201068 2.861199 0.182646 15 6 0 -0.563292 -1.148949 0.685639 16 1 0 -0.761852 -2.183016 0.360776 17 1 0 -0.762067 -1.157053 1.772790 18 8 0 -1.506813 1.003010 -0.703509 19 8 0 -3.352125 -0.266033 0.528850 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2771466 0.6113932 0.5218737 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 333.5068359475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\TS xylxlene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.007679 0.000699 0.005238 Ang= 1.07 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) = 0.600630719271E-01 A.U. after 18 cycles NFock= 17 Conv=0.80D-08 -V/T= 1.0018 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 -0.001725513 0.010379816 0.001473478 2 6 0.009154853 -0.000390794 -0.009403456 3 6 -0.034638227 0.017014844 -0.000302306 4 6 0.017240817 0.003852024 0.008592288 5 6 0.026708724 -0.001538280 -0.015793095 6 6 -0.006804347 -0.008270321 -0.000606529 7 1 0.000011821 -0.000467692 0.000706058 8 1 -0.000165807 0.000003617 0.000181027 9 1 0.000406268 -0.000416996 0.000229028 10 1 0.000739331 0.000258705 0.000620754 11 16 0.064716729 0.027670503 0.055310774 12 6 0.020595790 -0.033093627 0.000883050 13 1 -0.018596683 -0.008918464 -0.016831661 14 1 -0.016498130 -0.009750696 -0.012612129 15 6 -0.061522174 -0.020502197 -0.005078916 16 1 0.002541859 0.005142055 0.002086650 17 1 -0.011586142 0.013727209 -0.012866900 18 8 0.008528473 0.009581453 0.016214224 19 8 0.000892357 -0.004281160 -0.012802337 ------------------------------------------------------------------- Cartesian Forces: Max 0.064716729 RMS 0.018438325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.169355617 RMS 0.032097814 Search for a saddle point. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.39097 -0.02470 -0.00345 0.00088 0.00971 Eigenvalues --- 0.01190 0.01284 0.01787 0.02299 0.02497 Eigenvalues --- 0.02690 0.02778 0.02900 0.03006 0.03809 Eigenvalues --- 0.04986 0.05347 0.07277 0.08078 0.09450 Eigenvalues --- 0.10936 0.11093 0.11282 0.11399 0.12399 Eigenvalues --- 0.13706 0.14661 0.15359 0.16022 0.16690 Eigenvalues --- 0.17385 0.22800 0.23916 0.24882 0.25125 Eigenvalues --- 0.25872 0.26343 0.26459 0.27505 0.28134 Eigenvalues --- 0.28246 0.32374 0.37925 0.45331 0.46693 Eigenvalues --- 0.52383 0.53406 0.54343 0.64591 0.72824 Eigenvalues --- 1.21035 Eigenvectors required to have negative eigenvalues: A29 R17 R13 A22 D22 1 0.55119 0.47858 -0.28574 0.24247 -0.19930 D19 A25 R9 D28 D21 1 -0.18810 -0.18379 -0.17123 0.10967 -0.10013 RFO step: Lambda0=8.782995829D-02 Lambda=-1.11884773D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.296 Iteration 1 RMS(Cart)= 0.04452362 RMS(Int)= 0.00412368 Iteration 2 RMS(Cart)= 0.00570144 RMS(Int)= 0.00058634 Iteration 3 RMS(Cart)= 0.00001039 RMS(Int)= 0.00058631 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00058631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61630 -0.00442 0.00000 -0.02115 -0.02118 2.59512 R2 2.66449 0.01183 0.00000 0.01942 0.01938 2.68387 R3 2.05628 -0.00025 0.00000 -0.00006 -0.00006 2.05623 R4 2.67278 0.00297 0.00000 0.02777 0.02779 2.70057 R5 2.05964 -0.00003 0.00000 0.00103 0.00103 2.06067 R6 2.67187 0.00337 0.00000 0.01349 0.01353 2.68539 R7 2.77931 -0.05085 0.00000 -0.05704 -0.05704 2.72227 R8 2.68348 0.02150 0.00000 0.02542 0.02545 2.70892 R9 2.63548 0.05591 0.00000 0.00125 0.00125 2.63673 R10 2.61592 -0.00012 0.00000 -0.01981 -0.01983 2.59610 R11 2.05701 0.00031 0.00000 0.00096 0.00096 2.05798 R12 2.05919 0.00024 0.00000 0.00082 0.00082 2.06000 R13 2.96597 -0.05142 0.00000 -0.09621 -0.09621 2.86976 R14 2.75529 -0.01007 0.00000 -0.00671 -0.00671 2.74858 R15 2.08513 -0.00855 0.00000 -0.00943 -0.00943 2.07570 R16 2.08706 -0.00952 0.00000 -0.00772 -0.00772 2.07933 R17 3.87224 -0.09970 0.00000 0.23627 0.23627 4.10851 R18 2.08235 -0.00588 0.00000 -0.00103 -0.00103 2.08133 R19 2.08853 -0.01087 0.00000 -0.01009 -0.01009 2.07844 A1 2.09139 0.00101 0.00000 -0.00122 -0.00128 2.09011 A2 2.10048 -0.00013 0.00000 0.00599 0.00602 2.10650 A3 2.09129 -0.00088 0.00000 -0.00477 -0.00474 2.08655 A4 2.10633 -0.00877 0.00000 0.00928 0.00927 2.11561 A5 2.09202 0.00458 0.00000 0.00090 0.00090 2.09292 A6 2.08483 0.00418 0.00000 -0.01020 -0.01020 2.07462 A7 2.08933 0.01896 0.00000 -0.00854 -0.00849 2.08084 A8 2.09288 0.04329 0.00000 -0.02179 -0.02183 2.07106 A9 2.09974 -0.06259 0.00000 0.02996 0.02991 2.12966 A10 2.07181 -0.01535 0.00000 -0.00941 -0.00940 2.06241 A11 2.23571 -0.02800 0.00000 0.00032 0.00023 2.23594 A12 1.96555 0.04559 0.00000 0.01157 0.01151 1.97706 A13 2.10766 -0.00098 0.00000 0.00917 0.00918 2.11685 A14 2.08387 0.00088 0.00000 -0.01020 -0.01021 2.07366 A15 2.09161 0.00013 0.00000 0.00102 0.00102 2.09262 A16 2.09957 0.00510 0.00000 0.00058 0.00053 2.10010 A17 2.08732 -0.00320 0.00000 -0.00555 -0.00552 2.08179 A18 2.09630 -0.00190 0.00000 0.00497 0.00499 2.10129 A19 2.00974 0.01923 0.00000 0.03726 0.03726 2.04700 A20 1.99976 0.01842 0.00000 0.04230 0.03904 2.03880 A21 2.01008 0.04632 0.00000 0.02536 0.02420 2.03428 A22 1.69615 -0.11280 0.00000 -0.06365 -0.06336 1.63279 A23 1.91602 -0.00367 0.00000 0.02313 0.02144 1.93747 A24 1.86282 -0.01001 0.00000 -0.07593 -0.07495 1.78787 A25 1.96454 0.05069 0.00000 0.03152 0.03208 1.99661 A26 2.05616 -0.00121 0.00000 -0.00792 -0.00792 2.04824 A27 2.03777 0.01276 0.00000 0.02167 0.02167 2.05944 A28 1.82421 0.00207 0.00000 -0.00415 -0.00415 1.82005 A29 2.30221 -0.16936 0.00000 -0.01944 -0.01944 2.28277 D1 0.02071 0.00386 0.00000 0.00658 0.00657 0.02728 D2 -3.12353 -0.00084 0.00000 0.00112 0.00105 -3.12248 D3 -3.12782 0.00390 0.00000 0.00642 0.00644 -3.12138 D4 0.01112 -0.00080 0.00000 0.00096 0.00092 0.01204 D5 -0.00990 0.00283 0.00000 0.00140 0.00143 -0.00847 D6 3.13181 -0.00094 0.00000 -0.00006 -0.00005 3.13176 D7 3.13860 0.00279 0.00000 0.00152 0.00151 3.14011 D8 -0.00288 -0.00098 0.00000 0.00005 0.00004 -0.00284 D9 -0.01106 -0.00999 0.00000 -0.00954 -0.00953 -0.02059 D10 -3.09945 -0.00076 0.00000 -0.00245 -0.00261 -3.10207 D11 3.13317 -0.00530 0.00000 -0.00412 -0.00408 3.12909 D12 0.04478 0.00392 0.00000 0.00297 0.00283 0.04761 D13 -0.00916 0.00929 0.00000 0.00467 0.00467 -0.00449 D14 2.96798 0.03162 0.00000 0.02569 0.02562 2.99359 D15 3.07902 0.00332 0.00000 -0.00405 -0.00414 3.07488 D16 -0.22703 0.02565 0.00000 0.01697 0.01681 -0.21022 D17 -1.98092 -0.02193 0.00000 -0.09309 -0.09423 -2.07515 D18 0.26640 0.03520 0.00000 0.00629 0.00703 0.27343 D19 2.34523 0.04508 0.00000 0.01498 0.01533 2.36056 D20 1.21420 -0.01519 0.00000 -0.08476 -0.08587 1.12832 D21 -2.82167 0.04194 0.00000 0.01461 0.01539 -2.80628 D22 -0.74284 0.05182 0.00000 0.02331 0.02369 -0.71915 D23 0.01996 -0.00269 0.00000 0.00320 0.00314 0.02309 D24 -3.13178 0.00094 0.00000 0.00231 0.00229 -3.12949 D25 -2.98160 -0.01589 0.00000 -0.01401 -0.01409 -2.99569 D26 0.14984 -0.01226 0.00000 -0.01490 -0.01494 0.13491 D27 2.85912 -0.00675 0.00000 0.03267 0.03260 2.89172 D28 -1.23042 0.00808 0.00000 0.04040 0.04033 -1.19010 D29 -0.43867 0.01012 0.00000 0.05104 0.05111 -0.38756 D30 1.75498 0.02496 0.00000 0.05877 0.05884 1.81382 D31 -0.01061 -0.00357 0.00000 -0.00637 -0.00637 -0.01698 D32 3.13087 0.00022 0.00000 -0.00490 -0.00488 3.12599 D33 3.14117 -0.00722 0.00000 -0.00541 -0.00545 3.13572 D34 -0.00053 -0.00343 0.00000 -0.00394 -0.00396 -0.00449 D35 1.17938 0.01432 0.00000 0.03636 0.03636 1.21573 D36 1.22118 -0.02447 0.00000 -0.01287 -0.01077 1.21041 D37 -0.84531 0.00479 0.00000 -0.00958 -0.01178 -0.85709 D38 -2.94842 -0.01418 0.00000 -0.00680 -0.00671 -2.95513 Item Value Threshold Converged? Maximum Force 0.169356 0.000450 NO RMS Force 0.032098 0.000300 NO Maximum Displacement 0.159494 0.001800 NO RMS Displacement 0.045780 0.001200 NO Predicted change in Energy=-1.063025D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.222505 2.100038 -0.022201 2 6 0 -1.202120 3.021580 0.255314 3 6 0 -2.544492 2.615577 0.530027 4 6 0 -2.873320 1.233677 0.489979 5 6 0 -1.834596 0.300010 0.167117 6 6 0 -0.547985 0.718465 -0.071293 7 1 0 0.800911 2.417335 -0.211737 8 1 0 -0.958861 4.084360 0.276034 9 1 0 -2.077577 -0.760623 0.122273 10 1 0 0.233786 -0.005571 -0.301382 11 16 0 -5.794569 1.378046 -0.322771 12 6 0 -3.538974 3.630845 0.765515 13 1 0 -4.031458 3.623783 1.747311 14 1 0 -3.276795 4.655796 0.463062 15 6 0 -4.064589 0.620329 0.879255 16 1 0 -4.227897 -0.419535 0.555104 17 1 0 -4.315850 0.613380 1.950011 18 8 0 -5.016873 2.669393 -0.506597 19 8 0 -6.813367 1.355243 0.715045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373281 0.000000 3 C 2.441795 1.429080 0.000000 4 C 2.835442 2.458572 1.421049 0.000000 5 C 2.423794 2.795487 2.448980 1.433500 0.000000 6 C 1.420244 2.416383 2.818983 2.446969 1.373794 7 H 1.088109 2.143684 3.432381 3.923446 3.401836 8 H 2.137451 1.090461 2.176250 3.440541 3.885882 9 H 3.412557 3.884480 3.432637 2.178451 1.089034 10 H 2.172495 3.396377 3.909026 3.437455 2.142679 11 S 5.626679 4.911820 3.580747 3.035638 4.133224 12 C 3.736688 2.468278 1.440562 2.503085 3.789122 13 H 4.467784 3.254821 2.170099 2.938499 4.286104 14 H 4.011990 2.649169 2.168697 3.445928 4.597868 15 C 4.214709 3.788012 2.532522 1.395296 2.362755 16 H 4.767043 4.592001 3.470790 2.138277 2.529065 17 H 4.780716 4.285643 3.027020 2.144144 3.071406 18 O 4.852295 3.906006 2.681446 2.765730 4.024271 19 O 6.673658 5.871467 4.454881 3.948342 5.118780 6 7 8 9 10 6 C 0.000000 7 H 2.173800 0.000000 8 H 3.408622 2.472588 0.000000 9 H 2.136544 4.300776 4.974840 0.000000 10 H 1.090107 2.490008 4.299227 2.468194 0.000000 11 S 5.293859 6.677785 5.573758 4.311381 6.185137 12 C 4.257725 4.611099 2.665005 4.672733 5.347477 13 H 4.887001 5.352119 3.437680 5.067684 5.963360 14 H 4.820220 4.700399 2.394648 5.558045 5.885312 15 C 3.644129 5.300243 4.691368 2.535402 4.501297 16 H 3.902457 5.824499 5.572213 2.219811 4.561967 17 H 4.277093 5.840261 5.110702 3.199746 5.113810 18 O 4.895567 5.830702 4.368307 4.560697 5.896352 19 O 6.346560 7.743655 6.474261 5.220726 7.248951 11 12 13 14 15 11 S 0.000000 12 C 3.368558 0.000000 13 H 3.526633 1.098414 0.000000 14 H 4.207180 1.100336 1.812143 0.000000 15 C 2.238713 3.058172 3.126557 4.132654 0.000000 16 H 2.540950 4.113936 4.219997 5.164500 1.101391 17 H 2.817244 3.333416 3.030593 4.430776 1.099863 18 O 1.518611 2.174131 2.638561 2.813167 2.650678 19 O 1.454487 3.987802 3.735086 4.844016 2.850061 16 17 18 19 16 H 0.000000 17 H 1.737934 0.000000 18 O 3.360234 3.279260 0.000000 19 O 3.140075 2.883243 2.539053 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 3.268148 0.214645 -0.245732 2 6 0 2.325665 1.182492 0.001046 3 6 0 0.968305 0.838724 0.286818 4 6 0 0.585185 -0.529701 0.290358 5 6 0 1.586254 -1.513433 -0.001283 6 6 0 2.888387 -1.153873 -0.251237 7 1 0 4.303297 0.485119 -0.443956 8 1 0 2.610686 2.234968 -0.011764 9 1 0 1.301596 -2.564544 -0.012652 10 1 0 3.640974 -1.915151 -0.457155 11 16 0 -2.328065 -0.296159 -0.530333 12 6 0 0.014668 1.899424 0.488587 13 1 0 -0.477739 1.943081 1.469476 14 1 0 0.317110 2.903076 0.153997 15 6 0 -0.629377 -1.082858 0.697429 16 1 0 -0.833597 -2.125269 0.406335 17 1 0 -0.880748 -1.045771 1.767540 18 8 0 -1.499995 0.956988 -0.754173 19 8 0 -3.346999 -0.245674 0.506372 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2750633 0.6208332 0.5287562 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 334.2770840557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\TS xylxlene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 0.011269 0.001310 0.006875 Ang= 1.52 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) = 0.504826489145E-01 A.U. after 18 cycles NFock= 17 Conv=0.54D-08 -V/T= 1.0015 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 -0.000769711 0.008394696 0.001137593 2 6 0.007685736 0.000162826 -0.010464918 3 6 -0.028292590 0.016024807 -0.000364860 4 6 0.014231098 -0.000264694 0.012354833 5 6 0.018739556 -0.000709420 -0.014979127 6 6 -0.004843323 -0.006860116 -0.000870112 7 1 0.000288985 -0.000712649 0.000677737 8 1 -0.000494972 0.000210498 0.000266930 9 1 -0.000109343 -0.000395957 0.000390167 10 1 0.000908639 0.000389461 0.000693773 11 16 0.045457161 0.021455366 0.041260812 12 6 0.026728170 -0.026421159 0.010626009 13 1 -0.018778189 -0.008272876 -0.017062994 14 1 -0.013629408 -0.007330275 -0.010339531 15 6 -0.042452246 -0.020748692 -0.003879612 16 1 0.003745411 0.002028581 0.002676101 17 1 -0.010604657 0.014151199 -0.010239937 18 8 0.003342842 0.013060520 0.006882934 19 8 -0.001153159 -0.004162117 -0.008765798 ------------------------------------------------------------------- Cartesian Forces: Max 0.045457161 RMS 0.014589409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.120180898 RMS 0.021466781 Search for a saddle point. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.43294 -0.01022 -0.00345 0.00170 0.00954 Eigenvalues --- 0.01190 0.01284 0.01732 0.02228 0.02502 Eigenvalues --- 0.02772 0.02835 0.02925 0.03057 0.03775 Eigenvalues --- 0.05107 0.05383 0.07390 0.08339 0.09496 Eigenvalues --- 0.10936 0.11091 0.11275 0.11402 0.12513 Eigenvalues --- 0.13701 0.14624 0.15359 0.16025 0.16802 Eigenvalues --- 0.17497 0.22951 0.23911 0.24975 0.25125 Eigenvalues --- 0.26000 0.26358 0.26470 0.27624 0.28143 Eigenvalues --- 0.30866 0.32482 0.37959 0.45342 0.46996 Eigenvalues --- 0.52381 0.53405 0.54352 0.64642 0.72823 Eigenvalues --- 1.23263 Eigenvectors required to have negative eigenvalues: R17 A29 R13 A22 D22 1 0.54075 0.51786 -0.27690 0.22518 -0.18752 D19 A25 R9 D28 A9 1 -0.17769 -0.17283 -0.16331 0.11689 0.11075 RFO step: Lambda0=3.645696718D-02 Lambda=-7.17572563D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.439 Iteration 1 RMS(Cart)= 0.06273381 RMS(Int)= 0.00503289 Iteration 2 RMS(Cart)= 0.00596644 RMS(Int)= 0.00074060 Iteration 3 RMS(Cart)= 0.00003704 RMS(Int)= 0.00074002 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00074002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59512 -0.00303 0.00000 -0.01799 -0.01800 2.57713 R2 2.68387 0.00819 0.00000 0.02175 0.02173 2.70560 R3 2.05623 -0.00005 0.00000 0.00053 0.00053 2.05676 R4 2.70057 0.00490 0.00000 0.02851 0.02853 2.72910 R5 2.06067 0.00010 0.00000 0.00063 0.00063 2.06130 R6 2.68539 0.00896 0.00000 0.01491 0.01492 2.70032 R7 2.72227 -0.03350 0.00000 -0.07406 -0.07406 2.64820 R8 2.70892 0.01635 0.00000 0.02037 0.02038 2.72930 R9 2.63673 0.04092 0.00000 0.00208 0.00208 2.63881 R10 2.59610 -0.00023 0.00000 -0.01635 -0.01637 2.57973 R11 2.05798 0.00039 0.00000 0.00088 0.00088 2.05885 R12 2.06000 0.00025 0.00000 0.00105 0.00105 2.06105 R13 2.86976 -0.03346 0.00000 -0.02292 -0.02292 2.84684 R14 2.74858 -0.00538 0.00000 -0.00314 -0.00314 2.74544 R15 2.07570 -0.00678 0.00000 -0.00336 -0.00336 2.07234 R16 2.07933 -0.00723 0.00000 -0.01204 -0.01204 2.06729 R17 4.10851 -0.06885 0.00000 0.15136 0.15136 4.25987 R18 2.08133 -0.00326 0.00000 -0.00157 -0.00157 2.07975 R19 2.07844 -0.00764 0.00000 -0.00831 -0.00831 2.07013 A1 2.09011 0.00087 0.00000 0.00179 0.00177 2.09189 A2 2.10650 0.00025 0.00000 0.00737 0.00738 2.11388 A3 2.08655 -0.00113 0.00000 -0.00916 -0.00915 2.07740 A4 2.11561 -0.00398 0.00000 0.00210 0.00211 2.11772 A5 2.09292 0.00256 0.00000 0.00839 0.00839 2.10131 A6 2.07462 0.00139 0.00000 -0.01052 -0.01053 2.06409 A7 2.08084 0.00999 0.00000 -0.00596 -0.00598 2.07486 A8 2.07106 0.02196 0.00000 -0.00254 -0.00261 2.06844 A9 2.12966 -0.03219 0.00000 0.00956 0.00948 2.13914 A10 2.06241 -0.01120 0.00000 -0.00373 -0.00372 2.05869 A11 2.23594 -0.01592 0.00000 -0.03095 -0.03104 2.20490 A12 1.97706 0.02859 0.00000 0.03657 0.03655 2.01361 A13 2.11685 0.00086 0.00000 0.00246 0.00246 2.11931 A14 2.07366 -0.00058 0.00000 -0.01001 -0.01001 2.06365 A15 2.09262 -0.00026 0.00000 0.00749 0.00749 2.10011 A16 2.10010 0.00337 0.00000 0.00305 0.00302 2.10312 A17 2.08179 -0.00255 0.00000 -0.00914 -0.00913 2.07267 A18 2.10129 -0.00082 0.00000 0.00609 0.00611 2.10739 A19 2.04700 0.01712 0.00000 0.02146 0.02146 2.06846 A20 2.03880 0.01148 0.00000 0.02253 0.02158 2.06038 A21 2.03428 0.02809 0.00000 0.06270 0.06008 2.09435 A22 1.63279 -0.06659 0.00000 0.04554 0.04402 1.67681 A23 1.93747 -0.00180 0.00000 -0.00881 -0.01237 1.92510 A24 1.78787 -0.01276 0.00000 -0.15906 -0.15935 1.62851 A25 1.99661 0.02931 0.00000 0.01186 0.00846 2.00507 A26 2.04824 -0.00246 0.00000 -0.00389 -0.00404 2.04420 A27 2.05944 0.01024 0.00000 0.02331 0.02316 2.08260 A28 1.82005 0.00276 0.00000 0.00877 0.00856 1.82861 A29 2.28277 -0.12018 0.00000 -0.14381 -0.14381 2.13897 D1 0.02728 0.00282 0.00000 0.00660 0.00666 0.03394 D2 -3.12248 -0.00081 0.00000 0.00266 0.00266 -3.11982 D3 -3.12138 0.00300 0.00000 0.00668 0.00671 -3.11468 D4 0.01204 -0.00063 0.00000 0.00273 0.00271 0.01475 D5 -0.00847 0.00195 0.00000 -0.00245 -0.00244 -0.01091 D6 3.13176 -0.00058 0.00000 0.00010 0.00004 3.13180 D7 3.14011 0.00177 0.00000 -0.00259 -0.00255 3.13756 D8 -0.00284 -0.00076 0.00000 -0.00004 -0.00007 -0.00291 D9 -0.02059 -0.00689 0.00000 -0.00175 -0.00181 -0.02240 D10 -3.10207 -0.00148 0.00000 -0.02166 -0.02163 -3.12370 D11 3.12909 -0.00330 0.00000 0.00207 0.00202 3.13110 D12 0.04761 0.00211 0.00000 -0.01784 -0.01780 0.02981 D13 -0.00449 0.00607 0.00000 -0.00689 -0.00685 -0.01134 D14 2.99359 0.02187 0.00000 0.01361 0.01335 3.00695 D15 3.07488 0.00247 0.00000 0.01326 0.01336 3.08824 D16 -0.21022 0.01827 0.00000 0.03375 0.03356 -0.17666 D17 -2.07515 -0.01975 0.00000 -0.17918 -0.17982 -2.25497 D18 0.27343 0.02482 0.00000 -0.09127 -0.09193 0.18151 D19 2.36056 0.02856 0.00000 -0.02732 -0.02588 2.33468 D20 1.12832 -0.01578 0.00000 -0.19910 -0.19983 0.92849 D21 -2.80628 0.02880 0.00000 -0.11119 -0.11194 -2.91822 D22 -0.71915 0.03254 0.00000 -0.04724 -0.04590 -0.76505 D23 0.02309 -0.00141 0.00000 0.01107 0.01112 0.03421 D24 -3.12949 0.00094 0.00000 0.00545 0.00556 -3.12393 D25 -2.99569 -0.01185 0.00000 -0.00150 -0.00181 -2.99750 D26 0.13491 -0.00949 0.00000 -0.00711 -0.00737 0.12754 D27 2.89172 -0.00243 0.00000 0.05846 0.05842 2.95014 D28 -1.19010 0.00979 0.00000 0.09182 0.09191 -1.09819 D29 -0.38756 0.01018 0.00000 0.07566 0.07557 -0.31199 D30 1.81382 0.02240 0.00000 0.10901 0.10906 1.92287 D31 -0.01698 -0.00278 0.00000 -0.00662 -0.00671 -0.02369 D32 3.12599 -0.00022 0.00000 -0.00919 -0.00923 3.11676 D33 3.13572 -0.00516 0.00000 -0.00083 -0.00092 3.13480 D34 -0.00449 -0.00260 0.00000 -0.00340 -0.00345 -0.00794 D35 1.21573 0.01286 0.00000 0.09595 0.09595 1.31168 D36 1.21041 -0.01148 0.00000 -0.04717 -0.04758 1.16282 D37 -0.85709 -0.00207 0.00000 -0.05334 -0.05137 -0.90846 D38 -2.95513 -0.00677 0.00000 0.05511 0.05356 -2.90157 Item Value Threshold Converged? Maximum Force 0.120181 0.000450 NO RMS Force 0.021467 0.000300 NO Maximum Displacement 0.229700 0.001800 NO RMS Displacement 0.062673 0.001200 NO Predicted change in Energy=-1.963175D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211464 2.106685 -0.028321 2 6 0 -1.188681 3.019618 0.238953 3 6 0 -2.544288 2.608325 0.519682 4 6 0 -2.863739 1.215915 0.487554 5 6 0 -1.808099 0.286508 0.159253 6 6 0 -0.532290 0.712122 -0.074734 7 1 0 0.814285 2.419093 -0.214946 8 1 0 -0.958225 4.085648 0.256429 9 1 0 -2.050429 -0.774859 0.116991 10 1 0 0.261260 -0.001637 -0.299163 11 16 0 -5.766850 1.409900 -0.288594 12 6 0 -3.506236 3.597414 0.765026 13 1 0 -4.125899 3.502231 1.664788 14 1 0 -3.270130 4.648787 0.576272 15 6 0 -4.072475 0.635228 0.877017 16 1 0 -4.226543 -0.423564 0.619234 17 1 0 -4.396245 0.718679 1.920212 18 8 0 -5.092737 2.725626 -0.578307 19 8 0 -6.768346 1.360411 0.762718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363757 0.000000 3 C 2.448269 1.444176 0.000000 4 C 2.845023 2.474059 1.428946 0.000000 5 C 2.428471 2.803556 2.462259 1.444283 0.000000 6 C 1.431743 2.419460 2.827906 2.450638 1.365133 7 H 1.088389 2.139749 3.443182 3.933066 3.400713 8 H 2.134251 1.090795 2.183433 3.452502 3.894251 9 H 3.421432 3.893012 3.442672 2.182194 1.089499 10 H 2.177577 3.394094 3.918356 3.444847 2.139023 11 S 5.604959 4.881510 3.531917 3.011327 4.139358 12 C 3.702323 2.445744 1.401369 2.482203 3.769978 13 H 4.487423 3.300481 2.147517 2.864642 4.240249 14 H 4.022841 2.664659 2.166456 3.457982 4.619623 15 C 4.229920 3.795881 2.521142 1.396396 2.400872 16 H 4.789817 4.607464 3.468753 2.135993 2.562158 17 H 4.820346 4.290620 2.993658 2.155998 3.160103 18 O 4.950999 3.999500 2.777396 2.895466 4.157179 19 O 6.646455 5.844652 4.411238 3.916957 5.110918 6 7 8 9 10 6 C 0.000000 7 H 2.178686 0.000000 8 H 3.416396 2.478183 0.000000 9 H 2.133686 4.303266 4.983661 0.000000 10 H 1.090661 2.484525 4.301362 2.472845 0.000000 11 S 5.285192 6.658471 5.529878 4.330064 6.191176 12 C 4.227820 4.584287 2.643747 4.653611 5.317865 13 H 4.870798 5.395555 3.515396 4.999675 5.948223 14 H 4.839101 4.720170 2.400901 5.578041 5.904536 15 C 3.666695 5.315542 4.689251 2.579662 4.535444 16 H 3.926688 5.846923 5.580907 2.260781 4.600202 17 H 4.348563 5.882171 5.091624 3.314380 5.209303 18 O 5.010535 5.926121 4.431775 4.689613 6.015078 19 O 6.325345 7.718350 6.437449 5.218724 7.238655 11 12 13 14 15 11 S 0.000000 12 C 3.317486 0.000000 13 H 3.299435 1.096638 0.000000 14 H 4.179952 1.093964 1.797720 0.000000 15 C 2.197651 3.017900 2.973743 4.104006 0.000000 16 H 2.560915 4.087587 4.063888 5.161911 1.100559 17 H 2.689827 3.227025 2.808290 4.303494 1.095467 18 O 1.506485 2.254228 2.563077 2.890242 2.743841 19 O 1.452824 3.955446 3.519041 4.804758 2.794042 16 17 18 19 16 H 0.000000 17 H 1.739559 0.000000 18 O 3.478764 3.279563 0.000000 19 O 3.108684 2.716335 2.543585 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 3.269872 0.253761 -0.231737 2 6 0 2.317899 1.197913 0.017586 3 6 0 0.949503 0.829551 0.295877 4 6 0 0.590281 -0.553420 0.280523 5 6 0 1.620501 -1.517115 -0.029142 6 6 0 2.909290 -1.131516 -0.261352 7 1 0 4.305192 0.534033 -0.416534 8 1 0 2.578849 2.257025 0.022138 9 1 0 1.347952 -2.571562 -0.058609 10 1 0 3.683176 -1.870739 -0.471572 11 16 0 -2.301770 -0.286693 -0.515085 12 6 0 0.015105 1.849085 0.522341 13 1 0 -0.611936 1.783930 1.419664 14 1 0 0.282406 2.890592 0.320914 15 6 0 -0.636776 -1.093834 0.670660 16 1 0 -0.819853 -2.151161 0.426176 17 1 0 -0.963690 -0.986997 1.710737 18 8 0 -1.588490 1.005090 -0.818442 19 8 0 -3.309990 -0.293162 0.530930 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2686831 0.6204232 0.5294492 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 334.0674315523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\TS xylxlene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.008473 -0.000084 -0.003934 Ang= -1.07 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) = 0.332770190894E-01 A.U. after 17 cycles NFock= 16 Conv=0.96D-08 -V/T= 1.0010 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 0.000080149 0.004769658 0.000345421 2 6 0.004744092 -0.000100756 -0.010129895 3 6 -0.013413949 0.010448260 -0.003849244 4 6 0.006386617 -0.004774423 0.013836674 5 6 0.009287624 -0.000145188 -0.012934217 6 6 -0.002183291 -0.003997030 -0.000833540 7 1 0.000283904 -0.000690435 0.000552490 8 1 -0.000599094 0.000168119 0.000270204 9 1 -0.000280308 -0.000223230 0.000343585 10 1 0.000746500 0.000421319 0.000648638 11 16 0.031309208 0.022147190 0.022840079 12 6 0.013215138 -0.011768382 0.021934142 13 1 -0.016027413 -0.005512556 -0.016816075 14 1 -0.008401133 -0.004776473 -0.011226553 15 6 -0.021665498 -0.014834922 -0.003062579 16 1 0.002184344 0.002100199 0.001525519 17 1 -0.008418088 0.012636171 -0.008196917 18 8 0.003677474 -0.002797170 0.010957072 19 8 -0.000926279 -0.003070351 -0.006204802 ------------------------------------------------------------------- Cartesian Forces: Max 0.031309208 RMS 0.010051729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073253526 RMS 0.014268132 Search for a saddle point. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.42956 -0.00649 0.00127 0.00876 0.01189 Eigenvalues --- 0.01263 0.01343 0.01905 0.02312 0.02500 Eigenvalues --- 0.02779 0.02888 0.02965 0.03053 0.03760 Eigenvalues --- 0.05085 0.05561 0.07418 0.08204 0.09542 Eigenvalues --- 0.10936 0.11092 0.11285 0.11393 0.12497 Eigenvalues --- 0.13721 0.14793 0.15366 0.16028 0.16790 Eigenvalues --- 0.17473 0.23011 0.23948 0.24975 0.25132 Eigenvalues --- 0.25998 0.26358 0.26472 0.27622 0.28143 Eigenvalues --- 0.30588 0.32619 0.38096 0.45377 0.46967 Eigenvalues --- 0.52395 0.53414 0.54340 0.64747 0.72808 Eigenvalues --- 1.23188 Eigenvectors required to have negative eigenvalues: R17 A29 R13 A22 D22 1 0.53696 0.52680 -0.28384 0.21906 -0.18382 A25 D19 R9 D28 A9 1 -0.17637 -0.17469 -0.16499 0.11612 0.10941 RFO step: Lambda0=1.490560826D-02 Lambda=-4.54718568D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.528 Iteration 1 RMS(Cart)= 0.08808335 RMS(Int)= 0.00425185 Iteration 2 RMS(Cart)= 0.00654287 RMS(Int)= 0.00106487 Iteration 3 RMS(Cart)= 0.00001227 RMS(Int)= 0.00106485 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00106485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57713 -0.00069 0.00000 -0.01171 -0.01176 2.56537 R2 2.70560 0.00558 0.00000 0.01624 0.01613 2.72173 R3 2.05676 -0.00003 0.00000 -0.00058 -0.00058 2.05617 R4 2.72910 0.00357 0.00000 0.01502 0.01509 2.74418 R5 2.06130 0.00004 0.00000 0.00032 0.00032 2.06162 R6 2.70032 0.00630 0.00000 0.01490 0.01501 2.71533 R7 2.64820 -0.01600 0.00000 -0.03774 -0.03774 2.61046 R8 2.72930 0.00926 0.00000 0.01496 0.01499 2.74429 R9 2.63881 0.02148 0.00000 -0.01897 -0.01897 2.61983 R10 2.57973 0.00124 0.00000 -0.01316 -0.01323 2.56649 R11 2.05885 0.00027 0.00000 -0.00071 -0.00071 2.05814 R12 2.06105 0.00013 0.00000 -0.00002 -0.00002 2.06104 R13 2.84684 -0.02706 0.00000 -0.10316 -0.10316 2.74368 R14 2.74544 -0.00375 0.00000 -0.01670 -0.01670 2.72874 R15 2.07234 -0.00426 0.00000 -0.00392 -0.00392 2.06842 R16 2.06729 -0.00447 0.00000 -0.00877 -0.00877 2.05852 R17 4.25987 -0.04671 0.00000 -0.18632 -0.18632 4.07355 R18 2.07975 -0.00268 0.00000 -0.01886 -0.01886 2.06090 R19 2.07013 -0.00436 0.00000 -0.01517 -0.01517 2.05497 A1 2.09189 0.00066 0.00000 0.00318 0.00309 2.09498 A2 2.11388 0.00036 0.00000 0.00559 0.00563 2.11951 A3 2.07740 -0.00102 0.00000 -0.00878 -0.00875 2.06865 A4 2.11772 -0.00319 0.00000 0.00488 0.00499 2.12272 A5 2.10131 0.00226 0.00000 0.00711 0.00705 2.10836 A6 2.06409 0.00090 0.00000 -0.01207 -0.01214 2.05195 A7 2.07486 0.00646 0.00000 -0.01278 -0.01300 2.06186 A8 2.06844 0.01881 0.00000 0.04616 0.04536 2.11381 A9 2.13914 -0.02541 0.00000 -0.03556 -0.03613 2.10301 A10 2.05869 -0.00634 0.00000 0.00597 0.00593 2.06462 A11 2.20490 -0.01333 0.00000 -0.03985 -0.04036 2.16454 A12 2.01361 0.02064 0.00000 0.03869 0.03828 2.05188 A13 2.11931 -0.00002 0.00000 -0.00301 -0.00297 2.11633 A14 2.06365 -0.00034 0.00000 -0.00928 -0.00932 2.05433 A15 2.10011 0.00038 0.00000 0.01215 0.01212 2.11223 A16 2.10312 0.00236 0.00000 0.00094 0.00084 2.10396 A17 2.07267 -0.00196 0.00000 -0.00818 -0.00813 2.06454 A18 2.10739 -0.00040 0.00000 0.00724 0.00729 2.11469 A19 2.06846 0.01153 0.00000 0.06495 0.06495 2.13342 A20 2.06038 0.00802 0.00000 0.02448 0.02497 2.08535 A21 2.09435 0.01753 0.00000 0.02905 0.02852 2.12287 A22 1.67681 -0.04699 0.00000 0.07483 0.07437 1.75118 A23 1.92510 -0.00090 0.00000 -0.00162 -0.00547 1.91963 A24 1.62851 -0.00957 0.00000 -0.11436 -0.11514 1.51337 A25 2.00507 0.02025 0.00000 -0.05048 -0.05200 1.95308 A26 2.04420 -0.00046 0.00000 0.02996 0.02687 2.07107 A27 2.08260 0.00656 0.00000 0.03703 0.03399 2.11659 A28 1.82861 0.00305 0.00000 0.04737 0.04345 1.87205 A29 2.13897 -0.07325 0.00000 0.00927 0.00927 2.14824 D1 0.03394 0.00215 0.00000 0.01752 0.01794 0.05188 D2 -3.11982 -0.00029 0.00000 0.01010 0.01052 -3.10930 D3 -3.11468 0.00216 0.00000 0.01458 0.01472 -3.09995 D4 0.01475 -0.00028 0.00000 0.00716 0.00730 0.02206 D5 -0.01091 0.00127 0.00000 0.00145 0.00145 -0.00946 D6 3.13180 -0.00049 0.00000 -0.00100 -0.00119 3.13061 D7 3.13756 0.00126 0.00000 0.00428 0.00452 -3.14111 D8 -0.00291 -0.00050 0.00000 0.00182 0.00187 -0.00104 D9 -0.02240 -0.00469 0.00000 -0.01950 -0.01967 -0.04207 D10 -3.12370 -0.00041 0.00000 0.04054 0.04145 -3.08225 D11 3.13110 -0.00231 0.00000 -0.01236 -0.01260 3.11850 D12 0.02981 0.00197 0.00000 0.04768 0.04851 0.07831 D13 -0.01134 0.00377 0.00000 0.00313 0.00291 -0.00843 D14 3.00695 0.01516 0.00000 0.05543 0.05406 3.06101 D15 3.08824 0.00042 0.00000 -0.05746 -0.05583 3.03241 D16 -0.17666 0.01182 0.00000 -0.00517 -0.00468 -0.18134 D17 -2.25497 -0.01867 0.00000 -0.20203 -0.20238 -2.45735 D18 0.18151 0.01809 0.00000 -0.12439 -0.12494 0.05656 D19 2.33468 0.01676 0.00000 -0.11634 -0.11573 2.21895 D20 0.92849 -0.01505 0.00000 -0.14031 -0.14046 0.78803 D21 -2.91822 0.02170 0.00000 -0.06266 -0.06302 -2.98124 D22 -0.76505 0.02037 0.00000 -0.05462 -0.05381 -0.81886 D23 0.03421 -0.00045 0.00000 0.01528 0.01571 0.04993 D24 -3.12393 0.00092 0.00000 0.00622 0.00666 -3.11727 D25 -2.99750 -0.00844 0.00000 -0.02601 -0.02671 -3.02421 D26 0.12754 -0.00706 0.00000 -0.03507 -0.03577 0.09178 D27 2.95014 -0.00228 0.00000 -0.00747 -0.00832 2.94181 D28 -1.09819 0.00920 0.00000 0.14124 0.14249 -0.95570 D29 -0.31199 0.00727 0.00000 0.04180 0.04054 -0.27145 D30 1.92287 0.01875 0.00000 0.19050 0.19136 2.11423 D31 -0.02369 -0.00225 0.00000 -0.01794 -0.01827 -0.04196 D32 3.11676 -0.00045 0.00000 -0.01544 -0.01556 3.10120 D33 3.13480 -0.00364 0.00000 -0.00848 -0.00871 3.12609 D34 -0.00794 -0.00185 0.00000 -0.00599 -0.00600 -0.01394 D35 1.31168 0.00997 0.00000 0.01684 0.01684 1.32853 D36 1.16282 -0.00351 0.00000 0.02991 0.02956 1.19238 D37 -0.90846 -0.00435 0.00000 0.01331 0.01726 -0.89120 D38 -2.90157 -0.00371 0.00000 0.08999 0.08639 -2.81518 Item Value Threshold Converged? Maximum Force 0.073254 0.000450 NO RMS Force 0.014268 0.000300 NO Maximum Displacement 0.289094 0.001800 NO RMS Displacement 0.085741 0.001200 NO Predicted change in Energy=-1.741277D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205280 2.110443 -0.071011 2 6 0 -1.177900 3.011701 0.219931 3 6 0 -2.523864 2.593259 0.569291 4 6 0 -2.823105 1.188009 0.549788 5 6 0 -1.767803 0.264689 0.171967 6 6 0 -0.511690 0.703443 -0.100418 7 1 0 0.811810 2.425521 -0.295004 8 1 0 -0.966867 4.082052 0.216295 9 1 0 -2.011481 -0.796276 0.137925 10 1 0 0.288826 0.005166 -0.347618 11 16 0 -5.743321 1.531749 -0.340659 12 6 0 -3.523250 3.519695 0.795576 13 1 0 -4.243211 3.349249 1.602219 14 1 0 -3.351167 4.587943 0.669663 15 6 0 -4.035843 0.647633 0.948837 16 1 0 -4.241015 -0.399697 0.724411 17 1 0 -4.448906 0.853553 1.933472 18 8 0 -5.041851 2.786091 -0.546965 19 8 0 -6.791213 1.387908 0.642364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357536 0.000000 3 C 2.453351 1.452159 0.000000 4 C 2.844167 2.478176 1.436890 0.000000 5 C 2.430499 2.810046 2.480269 1.452216 0.000000 6 C 1.440277 2.423739 2.840556 2.449533 1.358131 7 H 1.088080 2.137220 3.449908 3.931630 3.397302 8 H 2.133027 1.090962 2.182968 3.454319 3.900733 9 H 3.428561 3.899009 3.455078 2.183061 1.089121 10 H 2.180101 3.393029 3.930671 3.447981 2.137064 11 S 5.574719 4.831934 3.509945 3.072249 4.203923 12 C 3.707545 2.467812 1.381398 2.446910 3.750406 13 H 4.543042 3.379466 2.143505 2.792001 4.205684 14 H 4.072249 2.722111 2.161774 3.442784 4.630903 15 C 4.225295 3.779942 2.493110 1.386355 2.427794 16 H 4.818782 4.612462 3.454049 2.135831 2.619806 17 H 4.858610 4.277068 2.931442 2.160942 3.261591 18 O 4.906675 3.945776 2.761064 2.946110 4.194487 19 O 6.663744 5.858706 4.434916 3.974218 5.168902 6 7 8 9 10 6 C 0.000000 7 H 2.180612 0.000000 8 H 3.423812 2.483790 0.000000 9 H 2.134324 4.305622 4.989533 0.000000 10 H 1.090653 2.476772 4.302994 2.483843 0.000000 11 S 5.302242 6.615939 5.443230 4.424406 6.222322 12 C 4.219428 4.602100 2.680841 4.620125 5.309494 13 H 4.880933 5.477770 3.632109 4.930533 5.960211 14 H 4.872883 4.789262 2.479184 5.573806 5.940223 15 C 3.677460 5.311099 4.663739 2.615434 4.560299 16 H 3.975566 5.878104 5.573535 2.339244 4.672539 17 H 4.434063 5.925565 5.049406 3.447748 5.326278 18 O 5.005915 5.870166 4.343683 4.741895 6.015763 19 O 6.360238 7.730541 6.431404 5.279295 7.281414 11 12 13 14 15 11 S 0.000000 12 C 3.189306 0.000000 13 H 3.054245 1.094563 0.000000 14 H 4.010420 1.089321 1.788789 0.000000 15 C 2.315154 2.921468 2.787227 4.009084 0.000000 16 H 2.668666 3.985208 3.850344 5.066693 1.090579 17 H 2.703171 3.043018 2.525973 4.092421 1.087442 18 O 1.451894 2.155630 2.360925 2.754136 2.796869 19 O 1.443989 3.904814 3.355667 4.698392 2.869494 16 17 18 19 16 H 0.000000 17 H 1.753762 0.000000 18 O 3.522354 3.199821 0.000000 19 O 3.115409 2.727434 2.535683 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 3.251890 0.324341 -0.280239 2 6 0 2.282359 1.228425 0.012242 3 6 0 0.934975 0.813996 0.360914 4 6 0 0.630932 -0.590188 0.339037 5 6 0 1.683069 -1.516470 -0.040362 6 6 0 2.940672 -1.081551 -0.312022 7 1 0 4.270049 0.636320 -0.503713 8 1 0 2.497049 2.298053 0.010415 9 1 0 1.435765 -2.576536 -0.076195 10 1 0 3.738794 -1.782141 -0.560415 11 16 0 -2.288099 -0.234962 -0.550785 12 6 0 -0.061236 1.743458 0.588780 13 1 0 -0.781768 1.574109 1.395144 14 1 0 0.114496 2.811323 0.464673 15 6 0 -0.583642 -1.127090 0.737188 16 1 0 -0.792395 -2.173331 0.510994 17 1 0 -0.995990 -0.921427 1.722177 18 8 0 -1.582348 1.017322 -0.754978 19 8 0 -3.336468 -0.376884 0.432009 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2910322 0.6177277 0.5309330 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 334.5481711401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\TS xylxlene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999860 -0.014988 0.001504 -0.007237 Ang= -1.92 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) = 0.182591712050E-01 A.U. after 17 cycles NFock= 16 Conv=0.83D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000692347 0.002370431 -0.000407651 2 6 0.000870955 0.002708015 -0.005679641 3 6 -0.005673531 0.005475750 -0.008502600 4 6 -0.001698441 -0.008668910 0.012623525 5 6 0.003475083 -0.000405267 -0.010703905 6 6 -0.000015624 -0.002406802 -0.000813511 7 1 0.000203772 -0.000481385 0.000220133 8 1 -0.000478672 0.000032320 0.000434656 9 1 -0.000078852 -0.000182788 0.000326124 10 1 0.000420482 0.000423165 0.000504491 11 16 0.010537144 -0.007127669 0.022696115 12 6 0.008578544 0.000098510 0.026659834 13 1 -0.010123696 -0.003582954 -0.013700147 14 1 -0.004926357 -0.003221654 -0.011007223 15 6 -0.007557020 -0.012292989 -0.000059174 16 1 0.001111617 0.000482500 0.000887008 17 1 -0.007728061 0.011037716 -0.008102803 18 8 0.012121219 0.018159647 0.000718721 19 8 0.000269091 -0.002417637 -0.006093952 ------------------------------------------------------------------- Cartesian Forces: Max 0.026659834 RMS 0.007781356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050514182 RMS 0.009741920 Search for a saddle point. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.41079 -0.00311 0.00532 0.00871 0.01189 Eigenvalues --- 0.01268 0.01558 0.01649 0.02122 0.02494 Eigenvalues --- 0.02777 0.02883 0.02966 0.03043 0.03689 Eigenvalues --- 0.05344 0.05593 0.07405 0.08165 0.09521 Eigenvalues --- 0.10935 0.11092 0.11282 0.11395 0.12517 Eigenvalues --- 0.13662 0.14760 0.15367 0.16026 0.16927 Eigenvalues --- 0.17419 0.22933 0.23943 0.24967 0.25139 Eigenvalues --- 0.26036 0.26367 0.26475 0.27643 0.28142 Eigenvalues --- 0.31345 0.32534 0.38065 0.45400 0.46918 Eigenvalues --- 0.52380 0.53409 0.54323 0.64770 0.72789 Eigenvalues --- 1.22503 Eigenvectors required to have negative eigenvalues: R17 A29 R13 A22 D22 1 0.58401 0.52533 -0.26243 0.19718 -0.17624 A25 R9 D19 A9 D28 1 -0.16798 -0.16508 -0.15708 0.11903 0.10289 RFO step: Lambda0=9.141848261D-03 Lambda=-3.51227193D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.805 Iteration 1 RMS(Cart)= 0.11467831 RMS(Int)= 0.03520931 Iteration 2 RMS(Cart)= 0.04835386 RMS(Int)= 0.00459087 Iteration 3 RMS(Cart)= 0.00310856 RMS(Int)= 0.00345513 Iteration 4 RMS(Cart)= 0.00001756 RMS(Int)= 0.00345510 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00345510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56537 0.00091 0.00000 -0.01035 -0.01051 2.55486 R2 2.72173 0.00423 0.00000 0.01515 0.01450 2.73623 R3 2.05617 0.00001 0.00000 0.00008 0.00008 2.05625 R4 2.74418 0.00110 0.00000 0.02550 0.02592 2.77010 R5 2.06162 -0.00006 0.00000 0.00175 0.00175 2.06337 R6 2.71533 0.01009 0.00000 0.04735 0.04800 2.76333 R7 2.61046 -0.00747 0.00000 -0.00766 -0.00766 2.60280 R8 2.74429 0.00591 0.00000 0.02371 0.02389 2.76818 R9 2.61983 0.01061 0.00000 -0.04051 -0.04051 2.57932 R10 2.56649 0.00259 0.00000 -0.01019 -0.01068 2.55581 R11 2.05814 0.00019 0.00000 0.00101 0.00101 2.05915 R12 2.06104 -0.00008 0.00000 -0.00144 -0.00144 2.05959 R13 2.74368 0.00538 0.00000 0.10062 0.10062 2.84431 R14 2.72874 -0.00410 0.00000 -0.01793 -0.01793 2.71082 R15 2.06842 -0.00288 0.00000 -0.03277 -0.03277 2.03565 R16 2.05852 -0.00267 0.00000 -0.00972 -0.00972 2.04880 R17 4.07355 -0.02987 0.00000 0.05358 0.05358 4.12713 R18 2.06090 -0.00086 0.00000 -0.01036 -0.01036 2.05053 R19 2.05497 -0.00231 0.00000 -0.00509 -0.00509 2.04988 A1 2.09498 0.00082 0.00000 0.00091 0.00074 2.09572 A2 2.11951 0.00010 0.00000 0.00762 0.00769 2.12720 A3 2.06865 -0.00091 0.00000 -0.00860 -0.00852 2.06013 A4 2.12272 -0.00274 0.00000 0.02303 0.02383 2.14654 A5 2.10836 0.00195 0.00000 -0.00091 -0.00133 2.10703 A6 2.05195 0.00077 0.00000 -0.02221 -0.02260 2.02935 A7 2.06186 0.00526 0.00000 -0.03163 -0.03255 2.02931 A8 2.11381 0.00983 0.00000 -0.01863 -0.02207 2.09174 A9 2.10301 -0.01531 0.00000 0.03745 0.03273 2.13574 A10 2.06462 -0.00561 0.00000 0.00087 0.00088 2.06550 A11 2.16454 -0.00639 0.00000 -0.00562 -0.00783 2.15671 A12 2.05188 0.01242 0.00000 0.01094 0.00866 2.06054 A13 2.11633 0.00002 0.00000 0.00985 0.01023 2.12656 A14 2.05433 -0.00019 0.00000 -0.01203 -0.01223 2.04210 A15 2.11223 0.00019 0.00000 0.00203 0.00184 2.11408 A16 2.10396 0.00215 0.00000 -0.00479 -0.00531 2.09865 A17 2.06454 -0.00164 0.00000 -0.00610 -0.00586 2.05868 A18 2.11469 -0.00052 0.00000 0.01088 0.01112 2.12581 A19 2.13342 0.01059 0.00000 0.04640 0.04640 2.17982 A20 2.08535 0.00398 0.00000 0.09202 0.07950 2.16485 A21 2.12287 0.01244 0.00000 -0.04259 -0.05737 2.06550 A22 1.75118 -0.03609 0.00000 -0.08443 -0.08518 1.66600 A23 1.91963 -0.00045 0.00000 0.10799 0.09654 2.01616 A24 1.51337 -0.00435 0.00000 -0.09775 -0.09206 1.42131 A25 1.95308 0.01455 0.00000 -0.06035 -0.06713 1.88594 A26 2.07107 0.00048 0.00000 0.04545 0.03638 2.10744 A27 2.11659 0.00480 0.00000 0.04264 0.03361 2.15021 A28 1.87205 0.00208 0.00000 0.06912 0.05909 1.93115 A29 2.14824 -0.05051 0.00000 -0.06929 -0.06929 2.07894 D1 0.05188 0.00136 0.00000 0.02112 0.02068 0.07256 D2 -3.10930 -0.00011 0.00000 0.01546 0.01453 -3.09477 D3 -3.09995 0.00129 0.00000 0.01290 0.01294 -3.08701 D4 0.02206 -0.00018 0.00000 0.00724 0.00679 0.02885 D5 -0.00946 0.00089 0.00000 0.00658 0.00688 -0.00258 D6 3.13061 -0.00040 0.00000 -0.00292 -0.00258 3.12803 D7 -3.14111 0.00095 0.00000 0.01447 0.01423 -3.12688 D8 -0.00104 -0.00034 0.00000 0.00496 0.00477 0.00373 D9 -0.04207 -0.00291 0.00000 -0.02663 -0.02581 -0.06788 D10 -3.08225 0.00036 0.00000 0.11488 0.11177 -2.97048 D11 3.11850 -0.00150 0.00000 -0.02136 -0.02012 3.09838 D12 0.07831 0.00177 0.00000 0.12015 0.11746 0.19578 D13 -0.00843 0.00222 0.00000 0.00651 0.00605 -0.00239 D14 3.06101 0.00980 0.00000 0.11098 0.11039 -3.11179 D15 3.03241 0.00048 0.00000 -0.13746 -0.13875 2.89365 D16 -0.18134 0.00807 0.00000 -0.03299 -0.03441 -0.21575 D17 -2.45735 -0.01451 0.00000 -0.36410 -0.36851 -2.82586 D18 0.05656 0.01433 0.00000 -0.03991 -0.04183 0.01474 D19 2.21895 0.01042 0.00000 -0.22043 -0.21612 2.00283 D20 0.78803 -0.01240 0.00000 -0.21519 -0.21825 0.56978 D21 -2.98124 0.01645 0.00000 0.10901 0.10843 -2.87281 D22 -0.81886 0.01253 0.00000 -0.07151 -0.06586 -0.88472 D23 0.04993 -0.00003 0.00000 0.01962 0.01941 0.06933 D24 -3.11727 0.00086 0.00000 0.01305 0.01330 -3.10397 D25 -3.02421 -0.00639 0.00000 -0.07738 -0.07844 -3.10265 D26 0.09178 -0.00550 0.00000 -0.08395 -0.08454 0.00723 D27 2.94181 -0.00187 0.00000 0.10192 0.09990 3.04171 D28 -0.95570 0.00960 0.00000 0.35828 0.35992 -0.59578 D29 -0.27145 0.00498 0.00000 0.20531 0.20367 -0.06778 D30 2.11423 0.01646 0.00000 0.46166 0.46369 2.57792 D31 -0.04196 -0.00172 0.00000 -0.02670 -0.02646 -0.06842 D32 3.10120 -0.00039 0.00000 -0.01690 -0.01661 3.08459 D33 3.12609 -0.00263 0.00000 -0.01971 -0.01991 3.10618 D34 -0.01394 -0.00131 0.00000 -0.00991 -0.01006 -0.02400 D35 1.32853 0.00771 0.00000 0.07242 0.07242 1.40095 D36 1.19238 -0.00272 0.00000 0.02085 0.02069 1.21307 D37 -0.89120 -0.00467 0.00000 -0.05235 -0.05397 -0.94517 D38 -2.81518 -0.00368 0.00000 -0.12405 -0.12227 -2.93745 Item Value Threshold Converged? Maximum Force 0.050514 0.000450 NO RMS Force 0.009742 0.000300 NO Maximum Displacement 0.481065 0.001800 NO RMS Displacement 0.146811 0.001200 NO Predicted change in Energy=-2.662982D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.260544 2.117875 -0.143242 2 6 0 -1.201103 3.002027 0.258571 3 6 0 -2.521567 2.595237 0.748143 4 6 0 -2.816397 1.163738 0.701440 5 6 0 -1.790958 0.259253 0.175896 6 6 0 -0.566078 0.703205 -0.187102 7 1 0 0.731533 2.436815 -0.456405 8 1 0 -0.996559 4.074576 0.254291 9 1 0 -2.046986 -0.798276 0.117348 10 1 0 0.213570 0.022499 -0.528643 11 16 0 -5.529246 1.473507 -0.404160 12 6 0 -3.500082 3.543454 0.949309 13 1 0 -4.377363 3.385638 1.554186 14 1 0 -3.268209 4.578263 0.723820 15 6 0 -4.010072 0.626013 1.087427 16 1 0 -4.213520 -0.430669 0.947908 17 1 0 -4.606814 1.026389 1.900004 18 8 0 -4.837547 2.794890 -0.606523 19 8 0 -6.709188 1.277696 0.387795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351973 0.000000 3 C 2.476826 1.465874 0.000000 4 C 2.855915 2.486888 1.462291 0.000000 5 C 2.428681 2.806702 2.513579 1.464860 0.000000 6 C 1.447952 2.426203 2.877222 2.462830 1.352477 7 H 1.088122 2.136758 3.472563 3.943239 3.391834 8 H 2.128011 1.091887 2.181280 3.461897 3.897936 9 H 3.429755 3.895865 3.484116 2.186929 1.089654 10 H 2.182640 3.390957 3.966124 3.463557 2.137887 11 S 5.314368 4.637716 3.410603 2.945821 3.973119 12 C 3.704126 2.460806 1.377343 2.488355 3.782228 13 H 4.629977 3.451725 2.172192 2.846161 4.285261 14 H 3.981377 2.640816 2.119070 3.444360 4.597428 15 C 4.218905 3.771306 2.491707 1.364916 2.426905 16 H 4.828219 4.618792 3.472566 2.134205 2.634540 17 H 4.925064 4.265714 2.852424 2.158938 3.389704 18 O 4.649939 3.743663 2.690491 2.908001 4.040215 19 O 6.524792 5.773129 4.404762 3.907069 5.027038 6 7 8 9 10 6 C 0.000000 7 H 2.182136 0.000000 8 H 3.427285 2.484683 0.000000 9 H 2.130781 4.302926 4.986666 0.000000 10 H 1.089891 2.470308 4.300782 2.490199 0.000000 11 S 5.027278 6.334670 5.267292 4.190359 5.924598 12 C 4.238729 4.594262 2.651936 4.653415 5.326601 13 H 4.975282 5.571675 3.687031 5.000030 6.060161 14 H 4.811172 4.687928 2.373722 5.546744 5.869109 15 C 3.673075 5.305208 4.654886 2.612156 4.562353 16 H 3.984690 5.886264 5.579173 2.349220 4.688783 17 H 4.559387 6.003325 5.003374 3.613860 5.490193 18 O 4.774569 5.582598 4.139056 4.606741 5.762464 19 O 6.196641 7.577635 6.361957 5.110668 7.095066 11 12 13 14 15 11 S 0.000000 12 C 3.199073 0.000000 13 H 2.969545 1.077221 0.000000 14 H 4.003016 1.084177 1.828137 0.000000 15 C 2.291499 2.964899 2.822817 4.037679 0.000000 16 H 2.680506 4.037654 3.867637 5.102277 1.085096 17 H 2.521898 2.909346 2.395474 3.973799 1.084750 18 O 1.505142 2.183981 2.286791 2.722692 2.873710 19 O 1.434503 3.968290 3.352804 4.779853 2.863460 16 17 18 19 16 H 0.000000 17 H 1.784429 0.000000 18 O 3.634542 3.076282 0.000000 19 O 3.075809 2.601905 2.606451 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 3.145507 0.270557 -0.392771 2 6 0 2.232156 1.191169 -0.010551 3 6 0 0.907892 0.834525 0.507055 4 6 0 0.576913 -0.589807 0.511854 5 6 0 1.573128 -1.537015 0.005723 6 6 0 2.804282 -1.136595 -0.385579 7 1 0 4.141423 0.553635 -0.727479 8 1 0 2.463323 2.257452 -0.053211 9 1 0 1.290122 -2.589085 -0.014339 10 1 0 3.562577 -1.847852 -0.712631 11 16 0 -2.140366 -0.248506 -0.573397 12 6 0 -0.044197 1.813410 0.687018 13 1 0 -0.917861 1.698145 1.306558 14 1 0 0.210707 2.833909 0.424255 15 6 0 -0.625112 -1.083941 0.928942 16 1 0 -0.856503 -2.139199 0.827348 17 1 0 -1.201942 -0.641676 1.734145 18 8 0 -1.418387 1.047441 -0.827797 19 8 0 -3.315290 -0.387821 0.237740 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1396115 0.6554577 0.5629382 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 335.7881976462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\TS xylxlene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 0.010910 0.005921 0.006989 Ang= 1.63 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) = 0.426480097650E-02 A.U. after 17 cycles NFock= 16 Conv=0.74D-08 -V/T= 1.0001 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 0.000266112 -0.001295260 -0.000534220 2 6 -0.002518593 0.004449317 0.003807246 3 6 -0.005237130 -0.003231865 -0.015175581 4 6 0.011171416 0.003661695 0.004546061 5 6 -0.000803066 0.001528237 -0.001804962 6 6 0.000702817 0.001370475 -0.000621263 7 1 -0.000207678 -0.000022720 -0.000275581 8 1 0.000247809 0.000092365 0.000290924 9 1 -0.000022547 0.000043079 0.000471977 10 1 0.000020607 0.000095812 -0.000157298 11 16 0.023809611 0.032729863 -0.003018749 12 6 0.015627876 -0.010506136 0.006975527 13 1 -0.004499932 -0.000718218 -0.004297934 14 1 -0.006114680 0.001704422 -0.002291722 15 6 -0.013487008 -0.004727486 0.003415570 16 1 0.000293838 -0.001221940 0.001800276 17 1 -0.001244209 0.003079183 -0.000785583 18 8 -0.017126294 -0.027877347 0.009355606 19 8 -0.000878949 0.000846525 -0.001700295 ------------------------------------------------------------------- Cartesian Forces: Max 0.032729863 RMS 0.008386807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.040649560 RMS 0.005520479 Search for a saddle point. Step number 6 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.41048 0.00495 0.00574 0.00853 0.01199 Eigenvalues --- 0.01306 0.01520 0.02014 0.02455 0.02500 Eigenvalues --- 0.02776 0.02883 0.02970 0.03181 0.03891 Eigenvalues --- 0.05368 0.05907 0.07664 0.07903 0.09552 Eigenvalues --- 0.10933 0.11078 0.11221 0.11403 0.12432 Eigenvalues --- 0.13546 0.14522 0.15337 0.16010 0.17199 Eigenvalues --- 0.17538 0.22752 0.23924 0.24964 0.25137 Eigenvalues --- 0.26111 0.26358 0.26481 0.27675 0.28140 Eigenvalues --- 0.31553 0.32972 0.38099 0.45498 0.46917 Eigenvalues --- 0.52292 0.53386 0.54273 0.64982 0.72814 Eigenvalues --- 1.20706 Eigenvectors required to have negative eigenvalues: R17 A29 R13 A22 D22 1 -0.58416 -0.52148 0.25814 -0.19107 0.17681 A25 D19 R9 A9 D28 1 0.16831 0.16560 0.16499 -0.11968 -0.11699 RFO step: Lambda0=1.221424004D-08 Lambda=-1.47704183D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.806 Iteration 1 RMS(Cart)= 0.09303187 RMS(Int)= 0.00538438 Iteration 2 RMS(Cart)= 0.00836536 RMS(Int)= 0.00059466 Iteration 3 RMS(Cart)= 0.00004307 RMS(Int)= 0.00059404 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00059404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55486 0.00068 0.00000 0.00827 0.00827 2.56313 R2 2.73623 0.00064 0.00000 0.00213 0.00208 2.73831 R3 2.05625 -0.00012 0.00000 -0.00105 -0.00105 2.05520 R4 2.77010 -0.00328 0.00000 -0.01044 -0.01041 2.75969 R5 2.06337 0.00014 0.00000 -0.00347 -0.00347 2.05990 R6 2.76333 -0.00392 0.00000 -0.00344 -0.00341 2.75992 R7 2.60280 -0.00958 0.00000 -0.01545 -0.01545 2.58735 R8 2.76818 -0.00071 0.00000 -0.00828 -0.00826 2.75993 R9 2.57932 0.01501 0.00000 -0.00130 -0.00130 2.57802 R10 2.55581 0.00245 0.00000 0.00814 0.00809 2.56391 R11 2.05915 -0.00006 0.00000 -0.00266 -0.00266 2.05648 R12 2.05959 0.00000 0.00000 -0.00011 -0.00011 2.05948 R13 2.84431 -0.04065 0.00000 -0.11891 -0.11891 2.72540 R14 2.71082 -0.00033 0.00000 -0.00989 -0.00989 2.70093 R15 2.03565 0.00136 0.00000 0.00620 0.00620 2.04185 R16 2.04880 0.00080 0.00000 0.00074 0.00074 2.04953 R17 4.12713 -0.00881 0.00000 -0.21769 -0.21769 3.90944 R18 2.05053 0.00090 0.00000 -0.01313 -0.01313 2.03740 R19 2.04988 0.00123 0.00000 0.00185 0.00185 2.05174 A1 2.09572 -0.00048 0.00000 0.00407 0.00390 2.09961 A2 2.12720 0.00025 0.00000 -0.00146 -0.00136 2.12584 A3 2.06013 0.00023 0.00000 -0.00261 -0.00253 2.05761 A4 2.14654 -0.00356 0.00000 -0.02665 -0.02681 2.11973 A5 2.10703 0.00168 0.00000 0.01136 0.01140 2.11843 A6 2.02935 0.00190 0.00000 0.01559 0.01563 2.04498 A7 2.02931 0.00673 0.00000 0.03238 0.03190 2.06122 A8 2.09174 0.00064 0.00000 0.00303 0.00273 2.09446 A9 2.13574 -0.00690 0.00000 -0.02281 -0.02348 2.11226 A10 2.06550 -0.00298 0.00000 -0.00857 -0.00875 2.05675 A11 2.15671 -0.00486 0.00000 -0.04846 -0.04849 2.10822 A12 2.06054 0.00783 0.00000 0.05622 0.05602 2.11656 A13 2.12656 -0.00076 0.00000 -0.01142 -0.01149 2.11507 A14 2.04210 0.00018 0.00000 0.00187 0.00189 2.04399 A15 2.11408 0.00057 0.00000 0.00938 0.00943 2.12351 A16 2.09865 0.00111 0.00000 0.01258 0.01235 2.11100 A17 2.05868 -0.00066 0.00000 -0.00623 -0.00613 2.05254 A18 2.12581 -0.00044 0.00000 -0.00626 -0.00617 2.11964 A19 2.17982 -0.00125 0.00000 0.03143 0.03143 2.21125 A20 2.16485 -0.00202 0.00000 -0.00308 -0.00340 2.16145 A21 2.06550 0.00704 0.00000 0.03204 0.03225 2.09776 A22 1.66600 -0.00548 0.00000 0.05392 0.05405 1.72005 A23 2.01616 -0.00291 0.00000 -0.01213 -0.01407 2.00209 A24 1.42131 0.00104 0.00000 -0.02687 -0.02691 1.39439 A25 1.88594 -0.00384 0.00000 -0.09640 -0.09643 1.78951 A26 2.10744 0.00129 0.00000 0.03285 0.03131 2.13875 A27 2.15021 -0.00187 0.00000 -0.01697 -0.01851 2.13170 A28 1.93115 0.00071 0.00000 0.02702 0.02539 1.95654 A29 2.07894 -0.00498 0.00000 0.02194 0.02194 2.10089 D1 0.07256 -0.00082 0.00000 -0.02787 -0.02760 0.04496 D2 -3.09477 -0.00009 0.00000 -0.01278 -0.01297 -3.10774 D3 -3.08701 -0.00085 0.00000 -0.02747 -0.02711 -3.11412 D4 0.02885 -0.00012 0.00000 -0.01238 -0.01248 0.01637 D5 -0.00258 -0.00044 0.00000 -0.01069 -0.01027 -0.01285 D6 3.12803 -0.00003 0.00000 -0.00203 -0.00198 3.12605 D7 -3.12688 -0.00041 0.00000 -0.01108 -0.01075 -3.13763 D8 0.00373 0.00000 0.00000 -0.00242 -0.00247 0.00127 D9 -0.06788 0.00152 0.00000 0.05584 0.05591 -0.01197 D10 -2.97048 0.00036 0.00000 0.00293 0.00169 -2.96880 D11 3.09838 0.00081 0.00000 0.04139 0.04190 3.14028 D12 0.19578 -0.00034 0.00000 -0.01152 -0.01233 0.18345 D13 -0.00239 -0.00129 0.00000 -0.04739 -0.04786 -0.05025 D14 -3.11179 -0.00099 0.00000 -0.01784 -0.01925 -3.13104 D15 2.89365 0.00109 0.00000 0.01108 0.01096 2.90461 D16 -0.21575 0.00139 0.00000 0.04064 0.03957 -0.17618 D17 -2.82586 -0.00416 0.00000 -0.03331 -0.03368 -2.85953 D18 0.01474 0.00389 0.00000 0.03243 0.03205 0.04679 D19 2.00283 -0.00171 0.00000 -0.03690 -0.03690 1.96593 D20 0.56978 -0.00739 0.00000 -0.09759 -0.09746 0.47232 D21 -2.87281 0.00065 0.00000 -0.03186 -0.03174 -2.90455 D22 -0.88472 -0.00495 0.00000 -0.10118 -0.10069 -0.98540 D23 0.06933 0.00037 0.00000 0.01407 0.01365 0.08298 D24 -3.10397 0.00026 0.00000 0.00820 0.00823 -3.09574 D25 -3.10265 -0.00015 0.00000 -0.01572 -0.01707 -3.11972 D26 0.00723 -0.00025 0.00000 -0.02159 -0.02248 -0.01525 D27 3.04171 0.00162 0.00000 0.04853 0.04819 3.08990 D28 -0.59578 0.00214 0.00000 0.16198 0.16211 -0.43367 D29 -0.06778 0.00212 0.00000 0.07912 0.07899 0.01121 D30 2.57792 0.00264 0.00000 0.19256 0.19290 2.77082 D31 -0.06842 0.00048 0.00000 0.01603 0.01586 -0.05255 D32 3.08459 0.00005 0.00000 0.00703 0.00725 3.09184 D33 3.10618 0.00060 0.00000 0.02230 0.02169 3.12787 D34 -0.02400 0.00017 0.00000 0.01329 0.01307 -0.01093 D35 1.40095 0.00448 0.00000 0.08469 0.08469 1.48563 D36 1.21307 -0.00384 0.00000 -0.01096 -0.01034 1.20273 D37 -0.94517 -0.00245 0.00000 -0.00112 0.00043 -0.94474 D38 -2.93745 0.00024 0.00000 0.01760 0.01543 -2.92202 Item Value Threshold Converged? Maximum Force 0.040650 0.000450 NO RMS Force 0.005520 0.000300 NO Maximum Displacement 0.348015 0.001800 NO RMS Displacement 0.091222 0.001200 NO Predicted change in Energy=-8.631016D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271935 2.125753 -0.177337 2 6 0 -1.213925 3.002780 0.250634 3 6 0 -2.514237 2.548014 0.735443 4 6 0 -2.785193 1.112881 0.734583 5 6 0 -1.761639 0.225776 0.188304 6 6 0 -0.558445 0.705811 -0.215041 7 1 0 0.707304 2.456359 -0.515846 8 1 0 -1.028305 4.076895 0.256762 9 1 0 -1.993738 -0.836846 0.153095 10 1 0 0.224970 0.042139 -0.580462 11 16 0 -5.488957 1.605305 -0.464939 12 6 0 -3.513433 3.454651 0.968316 13 1 0 -4.396916 3.239751 1.552061 14 1 0 -3.357102 4.506015 0.752727 15 6 0 -3.986086 0.628629 1.164090 16 1 0 -4.233398 -0.420279 1.132070 17 1 0 -4.612736 1.174950 1.862415 18 8 0 -4.810554 2.876027 -0.535858 19 8 0 -6.712805 1.327520 0.219049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356349 0.000000 3 C 2.457517 1.460364 0.000000 4 C 2.859017 2.504957 1.460488 0.000000 5 C 2.441890 2.831188 2.501710 1.460492 0.000000 6 C 1.449050 2.433635 2.849957 2.454771 1.356760 7 H 1.087565 2.139437 3.457231 3.945382 3.401030 8 H 2.137169 1.090052 2.185087 3.478556 3.920916 9 H 3.442497 3.919229 3.473805 2.183108 1.088244 10 H 2.179650 3.395076 3.938816 3.454984 2.138070 11 S 5.250801 4.554216 3.343439 2.998612 4.027744 12 C 3.685892 2.450916 1.369165 2.463504 3.755373 13 H 4.609477 3.446926 2.165605 2.790968 4.229487 14 H 4.006111 2.665524 2.131781 3.441042 4.602664 15 C 4.223237 3.762429 2.456444 1.364229 2.462237 16 H 4.887742 4.648816 3.453056 2.146130 2.723541 17 H 4.889496 4.182190 2.749376 2.148434 3.439815 18 O 4.614164 3.683799 2.645160 2.970655 4.104159 19 O 6.502239 5.748494 4.402754 3.967112 5.072359 6 7 8 9 10 6 C 0.000000 7 H 2.181060 0.000000 8 H 3.436215 2.497078 0.000000 9 H 2.139014 4.311416 5.008758 0.000000 10 H 1.089831 2.462779 4.307075 2.496675 0.000000 11 S 5.018116 6.254641 5.150440 4.308436 5.925015 12 C 4.205759 4.584097 2.658826 4.625041 5.293355 13 H 4.927207 5.562644 3.704882 4.934675 6.011174 14 H 4.817739 4.725438 2.419385 5.546574 5.876634 15 C 3.695496 5.309491 4.632737 2.671924 4.595697 16 H 4.072846 5.949892 5.591365 2.479516 4.798296 17 H 4.579650 5.966654 4.883395 3.718635 5.536633 18 O 4.784683 5.533830 4.046695 4.711107 5.778357 19 O 6.200896 7.541377 6.314589 5.192150 7.100996 11 12 13 14 15 11 S 0.000000 12 C 3.062189 0.000000 13 H 2.816427 1.080501 0.000000 14 H 3.800216 1.084567 1.823066 0.000000 15 C 2.422035 2.871955 2.671565 3.949552 0.000000 16 H 2.868773 3.944648 3.687676 5.017985 1.078146 17 H 2.523796 2.684197 2.099119 3.728809 1.085732 18 O 1.442219 2.068784 2.159352 2.535712 2.936046 19 O 1.429268 3.914342 3.285863 4.652783 2.969267 16 17 18 19 16 H 0.000000 17 H 1.795009 0.000000 18 O 3.739082 2.946949 0.000000 19 O 3.167944 2.670996 2.566383 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 3.107344 0.362711 -0.436864 2 6 0 2.169860 1.238502 0.003358 3 6 0 0.883147 0.781115 0.520879 4 6 0 0.620598 -0.655459 0.539559 5 6 0 1.637093 -1.542003 -0.020632 6 6 0 2.828351 -1.059114 -0.454821 7 1 0 4.076993 0.695546 -0.799904 8 1 0 2.349311 2.313651 -0.004763 9 1 0 1.410471 -2.606201 -0.040673 10 1 0 3.607427 -1.721853 -0.831050 11 16 0 -2.111606 -0.189756 -0.604930 12 6 0 -0.115973 1.684321 0.767035 13 1 0 -0.985195 1.470076 1.372043 14 1 0 0.029473 2.734429 0.538119 15 6 0 -0.567761 -1.142301 0.999892 16 1 0 -0.809603 -2.192841 0.983243 17 1 0 -1.182140 -0.592832 1.706599 18 8 0 -1.442330 1.084017 -0.702755 19 8 0 -3.318544 -0.467832 0.108360 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1429020 0.6577603 0.5684856 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 336.5980052142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\TS xylxlene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999699 -0.022779 0.000250 -0.009143 Ang= -2.81 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) = -0.111427625637E-02 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 1.0000 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 -0.002358328 0.002024547 0.000386830 2 6 0.002610462 -0.003402087 -0.000828529 3 6 -0.000382617 0.000751549 -0.008617341 4 6 0.001037325 0.001200283 0.003325911 5 6 0.004031933 0.001914036 -0.000952995 6 6 -0.003083101 -0.001435594 0.000906060 7 1 -0.000001056 -0.000064142 0.000132117 8 1 0.000158179 -0.000118740 0.000238588 9 1 0.000192883 -0.000088650 -0.000042373 10 1 -0.000103455 0.000036387 -0.000334366 11 16 -0.000944074 -0.007750383 0.001833538 12 6 0.007744815 0.001741951 0.007366874 13 1 -0.001352968 0.001608123 0.000862825 14 1 -0.003432761 0.000550388 -0.000653006 15 6 -0.004544252 -0.001160801 0.001748106 16 1 -0.000591488 -0.001045859 -0.000740153 17 1 -0.000577007 -0.001083237 0.000192431 18 8 0.001947769 0.007517487 -0.003281816 19 8 -0.000352260 -0.001195260 -0.001542703 ------------------------------------------------------------------- Cartesian Forces: Max 0.008617341 RMS 0.002821653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.011944607 RMS 0.002489912 Search for a saddle point. Step number 7 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.40849 0.00536 0.00684 0.01066 0.01198 Eigenvalues --- 0.01292 0.01890 0.02063 0.02271 0.02553 Eigenvalues --- 0.02777 0.02881 0.02968 0.03184 0.03890 Eigenvalues --- 0.05334 0.06245 0.07645 0.07823 0.09574 Eigenvalues --- 0.10934 0.11083 0.11315 0.11550 0.12413 Eigenvalues --- 0.13432 0.14617 0.15363 0.16033 0.17226 Eigenvalues --- 0.18516 0.22900 0.23929 0.24962 0.25141 Eigenvalues --- 0.26204 0.26361 0.26522 0.27725 0.28143 Eigenvalues --- 0.32243 0.34088 0.38231 0.45945 0.46916 Eigenvalues --- 0.52381 0.53397 0.54309 0.65004 0.72807 Eigenvalues --- 1.20677 Eigenvectors required to have negative eigenvalues: R17 A29 R13 A22 D22 1 0.59906 0.52043 -0.25008 0.18312 -0.17180 D19 R9 A25 A9 D28 1 -0.16363 -0.16361 -0.16245 0.12233 0.10784 RFO step: Lambda0=8.484726116D-05 Lambda=-2.77598877D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07303160 RMS(Int)= 0.00212138 Iteration 2 RMS(Cart)= 0.00380036 RMS(Int)= 0.00027763 Iteration 3 RMS(Cart)= 0.00000944 RMS(Int)= 0.00027759 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56313 -0.00330 0.00000 -0.00879 -0.00888 2.55425 R2 2.73831 -0.00014 0.00000 0.00144 0.00140 2.73971 R3 2.05520 -0.00006 0.00000 0.00040 0.00040 2.05560 R4 2.75969 -0.00019 0.00000 0.00438 0.00434 2.76402 R5 2.05990 -0.00009 0.00000 0.00083 0.00083 2.06073 R6 2.75992 0.00245 0.00000 0.00188 0.00193 2.76186 R7 2.58735 -0.00022 0.00000 0.00410 0.00410 2.59145 R8 2.75993 0.00086 0.00000 0.00495 0.00503 2.76496 R9 2.57802 0.00657 0.00000 0.00985 0.00985 2.58786 R10 2.56391 -0.00341 0.00000 -0.00833 -0.00829 2.55561 R11 2.05648 0.00005 0.00000 0.00163 0.00163 2.05811 R12 2.05948 0.00002 0.00000 0.00070 0.00070 2.06018 R13 2.72540 0.00851 0.00000 0.02126 0.02126 2.74666 R14 2.70093 -0.00020 0.00000 0.00044 0.00044 2.70136 R15 2.04185 0.00125 0.00000 0.00208 0.00208 2.04393 R16 2.04953 0.00017 0.00000 0.00031 0.00031 2.04984 R17 3.90944 0.00217 0.00000 0.05678 0.05678 3.96622 R18 2.03740 0.00118 0.00000 0.00817 0.00817 2.04557 R19 2.05174 -0.00009 0.00000 0.00189 0.00189 2.05363 A1 2.09961 0.00019 0.00000 -0.00232 -0.00251 2.09711 A2 2.12584 -0.00006 0.00000 0.00298 0.00307 2.12891 A3 2.05761 -0.00013 0.00000 -0.00062 -0.00053 2.05708 A4 2.11973 0.00006 0.00000 0.00613 0.00595 2.12568 A5 2.11843 -0.00010 0.00000 -0.00143 -0.00135 2.11708 A6 2.04498 0.00005 0.00000 -0.00464 -0.00456 2.04042 A7 2.06122 0.00057 0.00000 -0.00254 -0.00256 2.05865 A8 2.09446 0.00410 0.00000 -0.00803 -0.00807 2.08639 A9 2.11226 -0.00462 0.00000 0.01174 0.01178 2.12404 A10 2.05675 -0.00252 0.00000 -0.00659 -0.00695 2.04980 A11 2.10822 0.00379 0.00000 0.01772 0.01714 2.12537 A12 2.11656 -0.00130 0.00000 -0.01413 -0.01456 2.10200 A13 2.11507 0.00116 0.00000 0.00718 0.00723 2.12230 A14 2.04399 -0.00036 0.00000 -0.00243 -0.00246 2.04153 A15 2.12351 -0.00079 0.00000 -0.00458 -0.00462 2.11889 A16 2.11100 0.00054 0.00000 -0.00100 -0.00105 2.10995 A17 2.05254 -0.00028 0.00000 -0.00147 -0.00145 2.05109 A18 2.11964 -0.00025 0.00000 0.00246 0.00248 2.12212 A19 2.21125 0.00426 0.00000 0.01415 0.01415 2.22540 A20 2.16145 -0.00204 0.00000 0.00941 0.00953 2.17098 A21 2.09776 0.00567 0.00000 0.00873 0.00753 2.10529 A22 1.72005 -0.01194 0.00000 -0.05941 -0.05951 1.66054 A23 2.00209 -0.00270 0.00000 -0.00807 -0.00818 1.99391 A24 1.39439 0.00605 0.00000 0.04694 0.04733 1.44173 A25 1.78951 0.00167 0.00000 -0.02781 -0.02806 1.76146 A26 2.13875 -0.00067 0.00000 -0.00395 -0.00395 2.13480 A27 2.13170 0.00168 0.00000 0.00785 0.00785 2.13955 A28 1.95654 -0.00079 0.00000 -0.00273 -0.00273 1.95381 A29 2.10089 -0.00152 0.00000 -0.00378 -0.00378 2.09711 D1 0.04496 -0.00020 0.00000 -0.02501 -0.02506 0.01990 D2 -3.10774 0.00011 0.00000 -0.01908 -0.01901 -3.12674 D3 -3.11412 -0.00023 0.00000 -0.02191 -0.02196 -3.13609 D4 0.01637 0.00008 0.00000 -0.01597 -0.01591 0.00046 D5 -0.01285 -0.00021 0.00000 -0.00796 -0.00803 -0.02088 D6 3.12605 -0.00023 0.00000 -0.01336 -0.01330 3.11274 D7 -3.13763 -0.00018 0.00000 -0.01097 -0.01103 3.13452 D8 0.00127 -0.00021 0.00000 -0.01638 -0.01631 -0.01504 D9 -0.01197 0.00058 0.00000 0.04197 0.04209 0.03013 D10 -2.96880 0.00073 0.00000 0.03363 0.03387 -2.93493 D11 3.14028 0.00028 0.00000 0.03626 0.03628 -3.10663 D12 0.18345 0.00044 0.00000 0.02793 0.02805 0.21150 D13 -0.05025 -0.00045 0.00000 -0.02645 -0.02639 -0.07664 D14 -3.13104 0.00025 0.00000 0.02956 0.03003 -3.10101 D15 2.90461 0.00037 0.00000 -0.02024 -0.02022 2.88440 D16 -0.17618 0.00107 0.00000 0.03577 0.03621 -0.13997 D17 -2.85953 -0.00215 0.00000 -0.00891 -0.00911 -2.86864 D18 0.04679 0.00247 0.00000 0.04341 0.04338 0.09017 D19 1.96593 -0.00144 0.00000 -0.02716 -0.02703 1.93891 D20 0.47232 -0.00258 0.00000 -0.01587 -0.01601 0.45631 D21 -2.90455 0.00203 0.00000 0.03644 0.03648 -2.86806 D22 -0.98540 -0.00188 0.00000 -0.03412 -0.03393 -1.01933 D23 0.08298 0.00010 0.00000 -0.00449 -0.00453 0.07845 D24 -3.09574 0.00023 0.00000 0.00039 0.00024 -3.09550 D25 -3.11972 -0.00042 0.00000 -0.05961 -0.05899 3.10447 D26 -0.01525 -0.00028 0.00000 -0.05473 -0.05423 -0.06948 D27 3.08990 -0.00116 0.00000 0.03255 0.03247 3.12237 D28 -0.43367 -0.00059 0.00000 0.03585 0.03578 -0.39790 D29 0.01121 -0.00040 0.00000 0.09018 0.09025 0.10145 D30 2.77082 0.00017 0.00000 0.09348 0.09355 2.86437 D31 -0.05255 0.00015 0.00000 0.02241 0.02252 -0.03003 D32 3.09184 0.00017 0.00000 0.02803 0.02803 3.11986 D33 3.12787 -0.00001 0.00000 0.01725 0.01748 -3.13784 D34 -0.01093 0.00002 0.00000 0.02287 0.02299 0.01206 D35 1.48563 0.00256 0.00000 0.10149 0.10149 1.58712 D36 1.20273 -0.00375 0.00000 -0.03775 -0.03901 1.16372 D37 -0.94474 -0.00343 0.00000 -0.05713 -0.05691 -1.00165 D38 -2.92202 -0.00149 0.00000 -0.05931 -0.05827 -2.98029 Item Value Threshold Converged? Maximum Force 0.011945 0.000450 NO RMS Force 0.002490 0.000300 NO Maximum Displacement 0.337584 0.001800 NO RMS Displacement 0.074782 0.001200 NO Predicted change in Energy=-1.451508D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.304241 2.125918 -0.211297 2 6 0 -1.215788 3.001885 0.266957 3 6 0 -2.513903 2.561522 0.777199 4 6 0 -2.792683 1.126939 0.793622 5 6 0 -1.789745 0.238292 0.206054 6 6 0 -0.607618 0.708818 -0.252306 7 1 0 0.663996 2.449596 -0.586809 8 1 0 -1.012579 4.072943 0.293649 9 1 0 -2.024953 -0.824850 0.182442 10 1 0 0.147683 0.043921 -0.671789 11 16 0 -5.367910 1.554096 -0.503046 12 6 0 -3.493905 3.488868 1.022528 13 1 0 -4.379034 3.300146 1.614807 14 1 0 -3.344939 4.531780 0.764101 15 6 0 -3.999345 0.631550 1.210659 16 1 0 -4.221347 -0.427909 1.209981 17 1 0 -4.663321 1.185209 1.869133 18 8 0 -4.740620 2.864524 -0.546228 19 8 0 -6.646878 1.218883 0.040408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351652 0.000000 3 C 2.459570 1.462659 0.000000 4 C 2.863594 2.505873 1.461512 0.000000 5 C 2.438040 2.823222 2.499601 1.463152 0.000000 6 C 1.449791 2.428510 2.850669 2.458312 1.352372 7 H 1.087777 2.137177 3.460070 3.950145 3.396961 8 H 2.132515 1.090492 2.184534 3.478173 3.913593 9 H 3.438446 3.912262 3.472797 2.184589 1.089106 10 H 2.179679 3.389668 3.939787 3.459207 2.135888 11 S 5.104199 4.464204 3.286227 2.914722 3.877812 12 C 3.681564 2.449053 1.371336 2.474433 3.759925 13 H 4.617078 3.451346 2.173906 2.813127 4.250171 14 H 3.998177 2.668523 2.138390 3.449464 4.600444 15 C 4.231890 3.775878 2.473705 1.369439 2.458905 16 H 4.887309 4.656841 3.469778 2.152205 2.713739 17 H 4.920844 4.213403 2.776068 2.158565 3.452523 18 O 4.509898 3.620025 2.607976 2.934086 4.021279 19 O 6.412107 5.720766 4.407610 3.928181 4.957897 6 7 8 9 10 6 C 0.000000 7 H 2.181560 0.000000 8 H 3.432113 2.494267 0.000000 9 H 2.133068 4.306296 5.002564 0.000000 10 H 1.090199 2.461925 4.302476 2.490947 0.000000 11 S 4.841254 6.098592 5.093940 4.159885 5.721090 12 C 4.205298 4.578012 2.651299 4.633759 5.291459 13 H 4.942132 5.568007 3.698066 4.960742 6.026831 14 H 4.810514 4.715083 2.423171 5.547447 5.865242 15 C 3.694597 5.318170 4.648103 2.660180 4.592032 16 H 4.060722 5.947694 5.602992 2.457142 4.780387 17 H 4.601757 6.000886 4.914171 3.721054 5.559189 18 O 4.670670 5.420672 4.007987 4.638673 5.645093 19 O 6.067825 7.440224 6.321006 5.055612 6.932086 11 12 13 14 15 11 S 0.000000 12 C 3.095579 0.000000 13 H 2.917511 1.081602 0.000000 14 H 3.816369 1.084731 1.819334 0.000000 15 C 2.379253 2.907770 2.725601 3.979881 0.000000 16 H 2.859617 3.988163 3.753284 5.056225 1.082469 17 H 2.501951 2.718661 2.149060 3.762814 1.086733 18 O 1.453472 2.098832 2.233961 2.538627 2.936377 19 O 1.429500 4.007322 3.457384 4.733056 2.953621 16 17 18 19 16 H 0.000000 17 H 1.797768 0.000000 18 O 3.767496 2.942796 0.000000 19 O 3.156426 2.698124 2.585749 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 3.051873 0.290339 -0.501608 2 6 0 2.172459 1.200642 -0.027329 3 6 0 0.884807 0.804238 0.542046 4 6 0 0.581686 -0.623225 0.622554 5 6 0 1.548513 -1.552028 0.036564 6 6 0 2.722539 -1.121359 -0.478312 7 1 0 4.012393 0.581423 -0.921049 8 1 0 2.395159 2.267944 -0.048370 9 1 0 1.294079 -2.610704 0.061436 10 1 0 3.451498 -1.815634 -0.896804 11 16 0 -2.027988 -0.196948 -0.603618 12 6 0 -0.069980 1.758389 0.783996 13 1 0 -0.937771 1.608744 1.412015 14 1 0 0.088398 2.787852 0.481071 15 6 0 -0.618689 -1.079831 1.097922 16 1 0 -0.859088 -2.134212 1.145122 17 1 0 -1.250265 -0.489411 1.756334 18 8 0 -1.379684 1.098924 -0.717629 19 8 0 -3.293545 -0.487403 -0.005730 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0631363 0.6809391 0.5879380 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2175015322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\TS xylxlene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.013818 0.002066 0.007655 Ang= 1.83 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) = -0.250511943318E-02 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000782036 -0.001275420 -0.000899732 2 6 -0.001490162 0.000358487 0.000493945 3 6 -0.001501359 0.001900056 -0.004684562 4 6 -0.001856814 -0.000239066 0.001375389 5 6 0.000081991 -0.000243447 0.002780426 6 6 0.000900876 0.000382742 -0.001022102 7 1 0.000157761 -0.000065346 0.000363082 8 1 -0.000057125 0.000084821 -0.000019434 9 1 -0.000181841 -0.000003989 -0.000132610 10 1 0.000032688 -0.000038614 0.000084302 11 16 0.001243278 0.000855430 -0.001205888 12 6 0.006269871 -0.002603138 0.002779056 13 1 -0.000849810 0.000116570 -0.001290404 14 1 -0.001933558 0.000317694 0.000634479 15 6 0.000032221 0.002191409 0.000981260 16 1 -0.000538530 0.001020125 -0.001557070 17 1 0.001063853 -0.001585832 0.001462098 18 8 -0.002597343 -0.000998414 0.000685803 19 8 0.000441967 -0.000174068 -0.000828039 ------------------------------------------------------------------- Cartesian Forces: Max 0.006269871 RMS 0.001553120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005109076 RMS 0.001370384 Search for a saddle point. Step number 8 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.40997 0.00252 0.00881 0.00999 0.01227 Eigenvalues --- 0.01530 0.01624 0.02104 0.02232 0.02553 Eigenvalues --- 0.02777 0.02895 0.03001 0.03414 0.03892 Eigenvalues --- 0.05318 0.06431 0.07545 0.07677 0.09615 Eigenvalues --- 0.10934 0.11083 0.11324 0.11585 0.12393 Eigenvalues --- 0.13334 0.14524 0.15354 0.16039 0.17173 Eigenvalues --- 0.18506 0.22826 0.23923 0.24964 0.25142 Eigenvalues --- 0.26203 0.26359 0.26520 0.27720 0.28144 Eigenvalues --- 0.32177 0.34098 0.38141 0.45936 0.46918 Eigenvalues --- 0.52384 0.53387 0.54269 0.64982 0.72765 Eigenvalues --- 1.20382 Eigenvectors required to have negative eigenvalues: R17 A29 R13 A22 D22 1 -0.59789 -0.52048 0.25005 -0.17913 0.17642 A25 D19 R9 A9 D28 1 0.17045 0.16612 0.16328 -0.12162 -0.11340 RFO step: Lambda0=2.483979556D-05 Lambda=-2.39102179D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11991072 RMS(Int)= 0.00874938 Iteration 2 RMS(Cart)= 0.01116751 RMS(Int)= 0.00088980 Iteration 3 RMS(Cart)= 0.00020408 RMS(Int)= 0.00087320 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00087320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55425 0.00181 0.00000 0.01001 0.00982 2.56407 R2 2.73971 0.00014 0.00000 -0.00530 -0.00550 2.73421 R3 2.05560 0.00000 0.00000 -0.00053 -0.00053 2.05507 R4 2.76402 -0.00079 0.00000 -0.01090 -0.01088 2.75314 R5 2.06073 0.00007 0.00000 -0.00043 -0.00043 2.06030 R6 2.76186 -0.00145 0.00000 0.01434 0.01454 2.77639 R7 2.59145 -0.00338 0.00000 -0.02531 -0.02531 2.56614 R8 2.76496 -0.00030 0.00000 -0.00530 -0.00512 2.75984 R9 2.58786 -0.00081 0.00000 -0.01099 -0.01099 2.57687 R10 2.55561 0.00127 0.00000 0.00921 0.00920 2.56481 R11 2.05811 0.00005 0.00000 -0.00051 -0.00051 2.05760 R12 2.06018 0.00001 0.00000 -0.00001 -0.00001 2.06017 R13 2.74666 -0.00140 0.00000 0.02722 0.02722 2.77388 R14 2.70136 -0.00067 0.00000 -0.01633 -0.01633 2.68503 R15 2.04393 -0.00003 0.00000 0.01408 0.01408 2.05802 R16 2.04984 -0.00011 0.00000 -0.00858 -0.00858 2.04126 R17 3.96622 0.00164 0.00000 -0.07897 -0.07897 3.88725 R18 2.04557 -0.00089 0.00000 -0.00316 -0.00316 2.04241 R19 2.05363 -0.00057 0.00000 -0.00920 -0.00920 2.04443 A1 2.09711 -0.00012 0.00000 0.00079 0.00005 2.09715 A2 2.12891 0.00008 0.00000 -0.00248 -0.00218 2.12674 A3 2.05708 0.00003 0.00000 0.00190 0.00221 2.05929 A4 2.12568 -0.00078 0.00000 -0.00413 -0.00462 2.12106 A5 2.11708 0.00045 0.00000 0.00366 0.00388 2.12095 A6 2.04042 0.00033 0.00000 0.00043 0.00066 2.04107 A7 2.05865 0.00119 0.00000 0.00545 0.00537 2.06402 A8 2.08639 0.00401 0.00000 0.04920 0.04930 2.13569 A9 2.12404 -0.00511 0.00000 -0.05498 -0.05495 2.06909 A10 2.04980 0.00001 0.00000 -0.00309 -0.00433 2.04547 A11 2.12537 -0.00133 0.00000 -0.01769 -0.01890 2.10646 A12 2.10200 0.00137 0.00000 0.01100 0.00946 2.11146 A13 2.12230 -0.00011 0.00000 -0.00106 -0.00121 2.12108 A14 2.04153 -0.00005 0.00000 0.00350 0.00355 2.04508 A15 2.11889 0.00016 0.00000 -0.00214 -0.00208 2.11681 A16 2.10995 -0.00020 0.00000 0.00338 0.00287 2.11282 A17 2.05109 0.00013 0.00000 0.00033 0.00058 2.05167 A18 2.12212 0.00008 0.00000 -0.00372 -0.00347 2.11865 A19 2.22540 0.00119 0.00000 0.03615 0.03615 2.26155 A20 2.17098 -0.00169 0.00000 -0.02764 -0.02676 2.14421 A21 2.10529 0.00322 0.00000 0.10842 0.10862 2.21391 A22 1.66054 -0.00184 0.00000 0.08024 0.07811 1.73864 A23 1.99391 -0.00129 0.00000 -0.07781 -0.07925 1.91466 A24 1.44173 0.00135 0.00000 -0.05638 -0.05544 1.38628 A25 1.76146 -0.00126 0.00000 -0.06614 -0.07018 1.69128 A26 2.13480 -0.00017 0.00000 -0.00520 -0.00581 2.12900 A27 2.13955 0.00053 0.00000 0.03436 0.03375 2.17330 A28 1.95381 -0.00045 0.00000 -0.00983 -0.01046 1.94335 A29 2.09711 0.00408 0.00000 -0.04118 -0.04118 2.05593 D1 0.01990 -0.00004 0.00000 -0.05010 -0.05000 -0.03010 D2 -3.12674 0.00009 0.00000 -0.06024 -0.06029 3.09615 D3 -3.13609 0.00009 0.00000 -0.03223 -0.03213 3.11497 D4 0.00046 0.00023 0.00000 -0.04237 -0.04243 -0.04197 D5 -0.02088 -0.00021 0.00000 -0.02014 -0.02001 -0.04089 D6 3.11274 0.00007 0.00000 -0.02215 -0.02216 3.09058 D7 3.13452 -0.00034 0.00000 -0.03725 -0.03716 3.09736 D8 -0.01504 -0.00005 0.00000 -0.03926 -0.03931 -0.05436 D9 0.03013 0.00029 0.00000 0.06713 0.06701 0.09714 D10 -2.93493 0.00021 0.00000 0.07494 0.07468 -2.86025 D11 -3.10663 0.00016 0.00000 0.07684 0.07685 -3.02978 D12 0.21150 0.00008 0.00000 0.08465 0.08452 0.29602 D13 -0.07664 -0.00028 0.00000 -0.01715 -0.01708 -0.09372 D14 -3.10101 -0.00089 0.00000 0.07693 0.07613 -3.02488 D15 2.88440 0.00079 0.00000 -0.01385 -0.01357 2.87083 D16 -0.13997 0.00018 0.00000 0.08022 0.07964 -0.06034 D17 -2.86864 -0.00148 0.00000 -0.13348 -0.13392 -3.00256 D18 0.09017 0.00001 0.00000 -0.12005 -0.12190 -0.03173 D19 1.93891 -0.00183 0.00000 -0.11893 -0.11676 1.82215 D20 0.45631 -0.00227 0.00000 -0.13219 -0.13256 0.32375 D21 -2.86806 -0.00078 0.00000 -0.11876 -0.12054 -2.98860 D22 -1.01933 -0.00262 0.00000 -0.11765 -0.11540 -1.13473 D23 0.07845 -0.00001 0.00000 -0.05082 -0.05077 0.02769 D24 -3.09550 0.00003 0.00000 -0.04031 -0.04011 -3.13560 D25 3.10447 0.00041 0.00000 -0.14558 -0.14626 2.95821 D26 -0.06948 0.00044 0.00000 -0.13507 -0.13560 -0.20508 D27 3.12237 -0.00128 0.00000 -0.08295 -0.08298 3.03939 D28 -0.39790 -0.00165 0.00000 -0.02088 -0.02075 -0.41865 D29 0.10145 -0.00182 0.00000 0.01490 0.01477 0.11623 D30 2.86437 -0.00218 0.00000 0.07697 0.07700 2.94137 D31 -0.03003 0.00024 0.00000 0.07077 0.07066 0.04063 D32 3.11986 -0.00005 0.00000 0.07285 0.07288 -3.09044 D33 -3.13784 0.00021 0.00000 0.05969 0.05946 -3.07838 D34 0.01206 -0.00009 0.00000 0.06177 0.06168 0.07374 D35 1.58712 0.00111 0.00000 0.23591 0.23591 1.82303 D36 1.16372 -0.00311 0.00000 -0.10014 -0.09939 1.06433 D37 -1.00165 -0.00160 0.00000 -0.06339 -0.06120 -1.06285 D38 -2.98029 -0.00057 0.00000 0.02084 0.01790 -2.96239 Item Value Threshold Converged? Maximum Force 0.005109 0.000450 NO RMS Force 0.001370 0.000300 NO Maximum Displacement 0.611849 0.001800 NO RMS Displacement 0.124483 0.001200 NO Predicted change in Energy=-1.587629D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.338921 2.110344 -0.298589 2 6 0 -1.206392 3.000677 0.245320 3 6 0 -2.478359 2.574964 0.814025 4 6 0 -2.754512 1.134517 0.900138 5 6 0 -1.779190 0.230621 0.296308 6 6 0 -0.648071 0.696897 -0.291275 7 1 0 0.600869 2.424907 -0.746358 8 1 0 -0.977220 4.065670 0.289489 9 1 0 -1.987073 -0.836557 0.355300 10 1 0 0.055263 0.024314 -0.782680 11 16 0 -5.258557 1.621789 -0.587908 12 6 0 -3.488780 3.445826 1.068292 13 1 0 -4.391848 3.162077 1.606803 14 1 0 -3.475278 4.515435 0.918066 15 6 0 -3.978736 0.682986 1.296191 16 1 0 -4.234902 -0.366866 1.278435 17 1 0 -4.673308 1.247584 1.903833 18 8 0 -4.737464 2.991361 -0.501956 19 8 0 -6.554654 1.125584 -0.283369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356848 0.000000 3 C 2.455805 1.456900 0.000000 4 C 2.867798 2.511576 1.469205 0.000000 5 C 2.441646 2.829117 2.500562 1.460442 0.000000 6 C 1.446879 2.430444 2.845835 2.459282 1.357239 7 H 1.087498 2.140358 3.455280 3.954066 3.400989 8 H 2.139289 1.090266 2.179624 3.481855 3.918009 9 H 3.439215 3.917387 3.477106 2.184249 1.088837 10 H 2.177440 3.392240 3.933767 3.458217 2.138222 11 S 4.952293 4.360693 3.256295 2.953296 3.850089 12 C 3.684221 2.466725 1.357941 2.430962 3.722392 13 H 4.600313 3.467970 2.152821 2.700230 4.139664 14 H 4.135389 2.809790 2.184056 3.456939 4.650046 15 C 4.222432 3.763231 2.462355 1.363621 2.458131 16 H 4.878754 4.645378 3.457670 2.142151 2.711473 17 H 4.937806 4.224157 2.787009 2.168402 3.463275 18 O 4.490516 3.609291 2.647404 3.057096 4.124355 19 O 6.293276 5.692046 4.463312 3.980181 4.893060 6 7 8 9 10 6 C 0.000000 7 H 2.180131 0.000000 8 H 3.434276 2.501089 0.000000 9 H 2.135993 4.306767 5.005593 0.000000 10 H 1.090195 2.462083 4.306753 2.491432 0.000000 11 S 4.711687 5.916332 5.007217 4.199490 5.552166 12 C 4.180271 4.589168 2.701606 4.593723 5.262422 13 H 4.867821 5.568484 3.769812 4.830971 5.944071 14 H 4.902737 4.873970 2.614898 5.583483 5.960488 15 C 3.689658 5.308397 4.633044 2.676007 4.585707 16 H 4.057208 5.939568 5.589086 2.474980 4.775640 17 H 4.617823 6.018850 4.920242 3.735969 5.574328 18 O 4.693836 5.373864 3.989983 4.790877 5.643794 19 O 5.922124 7.287257 6.330880 5.012055 6.719606 11 12 13 14 15 11 S 0.000000 12 C 3.033516 0.000000 13 H 2.817876 1.089055 0.000000 14 H 3.717691 1.080191 1.773707 0.000000 15 C 2.463559 2.815188 2.532396 3.883827 0.000000 16 H 2.913050 3.890692 3.547660 4.954165 1.080799 17 H 2.586759 2.633155 1.957735 3.617438 1.081864 18 O 1.467874 2.057044 2.143701 2.435647 3.022846 19 O 1.420856 4.075549 3.521048 4.734669 3.053892 16 17 18 19 16 H 0.000000 17 H 1.785993 0.000000 18 O 3.834065 2.971985 0.000000 19 O 3.169840 2.887594 2.613634 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.966912 0.287136 -0.642501 2 6 0 2.140271 1.206212 -0.083038 3 6 0 0.902112 0.815094 0.577678 4 6 0 0.621534 -0.618211 0.737287 5 6 0 1.552102 -1.554201 0.112101 6 6 0 2.648818 -1.121964 -0.560567 7 1 0 3.880054 0.575059 -1.158181 8 1 0 2.379198 2.269909 -0.094996 9 1 0 1.340656 -2.616246 0.225755 10 1 0 3.316342 -1.819864 -1.066404 11 16 0 -1.964536 -0.165951 -0.615360 12 6 0 -0.084892 1.704730 0.857634 13 1 0 -0.955667 1.450800 1.460386 14 1 0 -0.072974 2.767465 0.664595 15 6 0 -0.579609 -1.042332 1.223948 16 1 0 -0.843773 -2.089612 1.263276 17 1 0 -1.232109 -0.447863 1.849472 18 8 0 -1.429554 1.200961 -0.615298 19 8 0 -3.243276 -0.637614 -0.213876 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532972 0.6937491 0.6037314 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1842380089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\TS xylxlene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.005174 -0.001963 -0.003842 Ang= -0.77 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) = -0.261611074563E-03 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 1.0000 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 -0.002676840 0.004311085 0.001571600 2 6 0.003840165 -0.001424473 0.000138812 3 6 0.003033841 -0.005655319 -0.002650390 4 6 -0.003515602 0.003710066 -0.007091957 5 6 0.006618199 0.000148375 0.000861391 6 6 -0.004316265 -0.003275723 0.000735445 7 1 0.000126924 0.000003164 0.000437908 8 1 -0.000632439 0.000144050 -0.001316991 9 1 -0.000617840 0.000089454 -0.000887370 10 1 0.000595563 -0.000229487 0.001245969 11 16 0.008222090 0.014515323 -0.002438394 12 6 -0.006735072 0.010326766 0.010448611 13 1 0.001204045 0.000850085 0.003539017 14 1 0.005354127 0.000173135 -0.003633123 15 6 -0.000849228 -0.004684343 0.000579165 16 1 -0.000361034 -0.000623490 -0.000390960 17 1 0.000781380 0.000681536 0.000761684 18 8 -0.008241501 -0.018440392 -0.003213623 19 8 -0.001830513 -0.000619811 0.001303205 ------------------------------------------------------------------- Cartesian Forces: Max 0.018440392 RMS 0.004776926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.015167473 RMS 0.002755750 Search for a saddle point. Step number 9 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.40772 0.00216 0.00921 0.01223 0.01446 Eigenvalues --- 0.01593 0.01902 0.02187 0.02316 0.02557 Eigenvalues --- 0.02832 0.02898 0.03006 0.03405 0.03957 Eigenvalues --- 0.05839 0.07143 0.07552 0.07673 0.09667 Eigenvalues --- 0.10934 0.11078 0.11317 0.11563 0.12373 Eigenvalues --- 0.13271 0.14471 0.15306 0.16037 0.17021 Eigenvalues --- 0.18440 0.22684 0.23927 0.24962 0.25141 Eigenvalues --- 0.26211 0.26355 0.26516 0.27713 0.28143 Eigenvalues --- 0.32024 0.34874 0.38003 0.45910 0.46944 Eigenvalues --- 0.52384 0.53336 0.54254 0.65017 0.72738 Eigenvalues --- 1.19205 Eigenvectors required to have negative eigenvalues: R17 A29 R13 A22 D22 1 -0.59517 -0.51915 0.24608 -0.18166 0.17963 A25 D19 R9 A9 D28 1 0.17527 0.16937 0.16397 -0.12003 -0.11295 RFO step: Lambda0=6.458854052D-05 Lambda=-5.78993359D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05706148 RMS(Int)= 0.00356071 Iteration 2 RMS(Cart)= 0.00689453 RMS(Int)= 0.00108858 Iteration 3 RMS(Cart)= 0.00002425 RMS(Int)= 0.00108843 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00108843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56407 -0.00422 0.00000 -0.00539 -0.00533 2.55874 R2 2.73421 0.00149 0.00000 0.00196 0.00202 2.73623 R3 2.05507 -0.00007 0.00000 0.00057 0.00057 2.05564 R4 2.75314 0.00075 0.00000 0.00719 0.00718 2.76032 R5 2.06030 -0.00005 0.00000 0.00079 0.00079 2.06109 R6 2.77639 0.00266 0.00000 -0.01443 -0.01450 2.76190 R7 2.56614 0.00700 0.00000 0.02843 0.02843 2.59456 R8 2.75984 0.00174 0.00000 0.00014 0.00008 2.75992 R9 2.57687 0.00219 0.00000 0.01532 0.01532 2.59219 R10 2.56481 -0.00468 0.00000 -0.00489 -0.00488 2.55993 R11 2.05760 -0.00002 0.00000 0.00042 0.00042 2.05802 R12 2.06017 -0.00004 0.00000 0.00003 0.00003 2.06020 R13 2.77388 -0.01517 0.00000 -0.05192 -0.05192 2.72196 R14 2.68503 0.00217 0.00000 0.01384 0.01384 2.69887 R15 2.05802 0.00053 0.00000 -0.01459 -0.01459 2.04343 R16 2.04126 0.00074 0.00000 0.00853 0.00853 2.04979 R17 3.88725 0.00545 0.00000 0.05840 0.05840 3.94565 R18 2.04241 0.00070 0.00000 0.00598 0.00598 2.04839 R19 2.04443 0.00028 0.00000 0.00528 0.00528 2.04970 A1 2.09715 0.00062 0.00000 0.00086 0.00077 2.09792 A2 2.12674 -0.00038 0.00000 -0.00035 -0.00035 2.12639 A3 2.05929 -0.00024 0.00000 -0.00055 -0.00055 2.05874 A4 2.12106 0.00082 0.00000 0.00448 0.00431 2.12538 A5 2.12095 -0.00044 0.00000 -0.00470 -0.00464 2.11631 A6 2.04107 -0.00039 0.00000 0.00009 0.00014 2.04121 A7 2.06402 -0.00119 0.00000 -0.00766 -0.00796 2.05606 A8 2.13569 -0.00438 0.00000 -0.04520 -0.04516 2.09053 A9 2.06909 0.00557 0.00000 0.05537 0.05555 2.12464 A10 2.04547 -0.00099 0.00000 0.01026 0.00989 2.05536 A11 2.10646 0.00462 0.00000 0.00170 0.00180 2.10826 A12 2.11146 -0.00334 0.00000 -0.00809 -0.00800 2.10345 A13 2.12108 0.00083 0.00000 -0.00075 -0.00097 2.12011 A14 2.04508 -0.00053 0.00000 -0.00106 -0.00096 2.04413 A15 2.11681 -0.00029 0.00000 0.00192 0.00203 2.11884 A16 2.11282 0.00002 0.00000 -0.00369 -0.00379 2.10902 A17 2.05167 0.00012 0.00000 0.00191 0.00195 2.05362 A18 2.11865 -0.00014 0.00000 0.00184 0.00188 2.12053 A19 2.26155 -0.00079 0.00000 -0.01692 -0.01692 2.24463 A20 2.14421 0.00158 0.00000 0.03556 0.03646 2.18068 A21 2.21391 -0.00446 0.00000 -0.10535 -0.10618 2.10772 A22 1.73864 -0.00671 0.00000 -0.08603 -0.08888 1.64976 A23 1.91466 0.00292 0.00000 0.07476 0.07408 1.98874 A24 1.38628 0.00357 0.00000 0.06004 0.06126 1.44754 A25 1.69128 0.00501 0.00000 0.03369 0.02707 1.71834 A26 2.12900 0.00075 0.00000 -0.00653 -0.00729 2.12171 A27 2.17330 -0.00152 0.00000 -0.01679 -0.01755 2.15575 A28 1.94335 0.00066 0.00000 0.00526 0.00445 1.94779 A29 2.05593 0.00196 0.00000 0.02877 0.02877 2.08470 D1 -0.03010 0.00003 0.00000 -0.00782 -0.00767 -0.03777 D2 3.09615 -0.00020 0.00000 -0.01886 -0.01863 3.07751 D3 3.11497 0.00063 0.00000 0.00713 0.00712 3.12209 D4 -0.04197 0.00040 0.00000 -0.00391 -0.00385 -0.04581 D5 -0.04089 0.00050 0.00000 0.01553 0.01544 -0.02544 D6 3.09058 0.00091 0.00000 0.02137 0.02119 3.11177 D7 3.09736 -0.00007 0.00000 0.00115 0.00122 3.09858 D8 -0.05436 0.00033 0.00000 0.00699 0.00697 -0.04739 D9 0.09714 -0.00115 0.00000 -0.02761 -0.02757 0.06957 D10 -2.86025 -0.00178 0.00000 -0.04953 -0.04917 -2.90942 D11 -3.02978 -0.00093 0.00000 -0.01701 -0.01702 -3.04680 D12 0.29602 -0.00156 0.00000 -0.03893 -0.03861 0.25740 D13 -0.09372 0.00164 0.00000 0.05344 0.05338 -0.04033 D14 -3.02488 0.00054 0.00000 0.03416 0.03387 -2.99101 D15 2.87083 0.00121 0.00000 0.06398 0.06446 2.93529 D16 -0.06034 0.00010 0.00000 0.04470 0.04494 -0.01539 D17 -3.00256 0.00188 0.00000 0.05773 0.05719 -2.94538 D18 -0.03173 0.00246 0.00000 0.10561 0.10273 0.07101 D19 1.82215 0.00169 0.00000 0.03682 0.04016 1.86231 D20 0.32375 0.00193 0.00000 0.04215 0.04165 0.36540 D21 -2.98860 0.00251 0.00000 0.09002 0.08720 -2.90141 D22 -1.13473 0.00175 0.00000 0.02123 0.02463 -1.11010 D23 0.02769 -0.00103 0.00000 -0.04722 -0.04730 -0.01962 D24 -3.13560 -0.00069 0.00000 -0.04128 -0.04144 3.10614 D25 2.95821 0.00110 0.00000 -0.02662 -0.02660 2.93161 D26 -0.20508 0.00144 0.00000 -0.02068 -0.02073 -0.22581 D27 3.03939 0.00045 0.00000 0.00303 0.00290 3.04229 D28 -0.41865 0.00009 0.00000 -0.07028 -0.07018 -0.48883 D29 0.11623 -0.00103 0.00000 -0.01925 -0.01936 0.09687 D30 2.94137 -0.00140 0.00000 -0.09257 -0.09244 2.84893 D31 0.04063 -0.00003 0.00000 0.01350 0.01328 0.05391 D32 -3.09044 -0.00046 0.00000 0.00743 0.00730 -3.08314 D33 -3.07838 -0.00038 0.00000 0.00735 0.00720 -3.07118 D34 0.07374 -0.00080 0.00000 0.00128 0.00122 0.07496 D35 1.82303 -0.00168 0.00000 -0.01660 -0.01660 1.80643 D36 1.06433 0.00104 0.00000 -0.00441 -0.00492 1.05941 D37 -1.06285 -0.00164 0.00000 -0.05556 -0.05401 -1.11686 D38 -2.96239 -0.00406 0.00000 -0.13036 -0.13141 -3.09379 Item Value Threshold Converged? Maximum Force 0.015167 0.000450 NO RMS Force 0.002756 0.000300 NO Maximum Displacement 0.242889 0.001800 NO RMS Displacement 0.058178 0.001200 NO Predicted change in Energy=-3.224501D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.366407 2.120356 -0.302936 2 6 0 -1.242436 2.998792 0.239569 3 6 0 -2.511274 2.562495 0.816927 4 6 0 -2.776121 1.126305 0.874316 5 6 0 -1.776901 0.226902 0.303655 6 6 0 -0.650861 0.700781 -0.281639 7 1 0 0.570672 2.446055 -0.749157 8 1 0 -1.018873 4.065303 0.286103 9 1 0 -1.968678 -0.842246 0.382354 10 1 0 0.069176 0.033108 -0.755267 11 16 0 -5.226631 1.594468 -0.558286 12 6 0 -3.483501 3.488172 1.104989 13 1 0 -4.374356 3.290608 1.685188 14 1 0 -3.347700 4.533423 0.848886 15 6 0 -4.011378 0.653992 1.238586 16 1 0 -4.249347 -0.402753 1.198154 17 1 0 -4.688455 1.190961 1.894109 18 8 0 -4.712486 2.938292 -0.490864 19 8 0 -6.541574 1.127117 -0.254624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354027 0.000000 3 C 2.459682 1.460701 0.000000 4 C 2.860207 2.502260 1.461533 0.000000 5 C 2.437748 2.823674 2.501549 1.460487 0.000000 6 C 1.447950 2.429501 2.852010 2.456427 1.354658 7 H 1.087800 2.137862 3.458983 3.946952 3.397669 8 H 2.134362 1.090684 2.183453 3.474425 3.912575 9 H 3.437136 3.911699 3.474986 2.183847 1.089058 10 H 2.179665 3.391947 3.940598 3.456347 2.137024 11 S 4.895257 4.299129 3.193971 2.876895 3.809700 12 C 3.683673 2.451696 1.372983 2.476289 3.767028 13 H 4.624477 3.461776 2.180619 2.809995 4.247552 14 H 4.004709 2.675536 2.141305 3.454823 4.616363 15 C 4.220466 3.763398 2.463837 1.371726 2.459551 16 H 4.867913 4.640142 3.458169 2.147856 2.703624 17 H 4.936688 4.228570 2.789542 2.168220 3.454866 18 O 4.426369 3.546610 2.587832 2.982704 4.074378 19 O 6.254722 5.641654 4.410425 3.931048 4.881000 6 7 8 9 10 6 C 0.000000 7 H 2.180986 0.000000 8 H 3.431876 2.494069 0.000000 9 H 2.135055 4.305989 4.999544 0.000000 10 H 1.090213 2.464518 4.304289 2.492643 0.000000 11 S 4.670426 5.862623 4.952095 4.175721 5.524691 12 C 4.209053 4.578229 2.660460 4.644288 5.293347 13 H 4.943686 5.576074 3.717104 4.956324 6.025952 14 H 4.820806 4.718525 2.441167 5.569306 5.873770 15 C 3.688678 5.306392 4.636740 2.672918 4.583870 16 H 4.044339 5.927927 5.588500 2.461735 4.759776 17 H 4.612626 6.018350 4.930858 3.717059 5.567303 18 O 4.641878 5.312322 3.939113 4.752206 5.601276 19 O 5.906182 7.250393 6.278977 5.019513 6.719338 11 12 13 14 15 11 S 0.000000 12 C 3.064490 0.000000 13 H 2.938782 1.081335 0.000000 14 H 3.761379 1.084703 1.816043 0.000000 15 C 2.364336 2.886014 2.698694 3.955037 0.000000 16 H 2.833559 3.966674 3.727432 5.029989 1.083963 17 H 2.542970 2.711421 2.133266 3.749955 1.084656 18 O 1.440401 2.087946 2.230171 2.490384 2.949674 19 O 1.428181 4.095722 3.624969 4.798071 2.975805 16 17 18 19 16 H 0.000000 17 H 1.793627 0.000000 18 O 3.772249 2.956660 0.000000 19 O 3.115344 2.838165 2.584904 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.945577 0.273743 -0.635407 2 6 0 2.113612 1.194974 -0.094522 3 6 0 0.871270 0.812398 0.571712 4 6 0 0.588014 -0.613820 0.719184 5 6 0 1.541136 -1.559683 0.144795 6 6 0 2.641051 -1.137413 -0.523766 7 1 0 3.862071 0.558729 -1.147394 8 1 0 2.355613 2.258244 -0.116563 9 1 0 1.337590 -2.619628 0.290167 10 1 0 3.324203 -1.841790 -0.998866 11 16 0 -1.928806 -0.176770 -0.604119 12 6 0 -0.069752 1.769268 0.861471 13 1 0 -0.930909 1.618374 1.497809 14 1 0 0.067969 2.797113 0.543435 15 6 0 -0.632850 -1.044077 1.173058 16 1 0 -0.888756 -2.097017 1.201429 17 1 0 -1.265288 -0.461496 1.834194 18 8 0 -1.391319 1.159224 -0.635467 19 8 0 -3.232425 -0.603793 -0.206715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9626781 0.7076055 0.6111259 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 338.0026296084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\TS xylxlene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.006465 0.002561 0.002382 Ang= 0.84 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) = -0.256588032602E-02 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133171 0.000666553 0.000593184 2 6 0.001236598 -0.000466210 0.001494378 3 6 -0.000782988 0.002672815 0.001187754 4 6 -0.006136227 0.002258933 -0.001919967 5 6 0.002046833 0.000268432 0.000975890 6 6 -0.001085778 -0.000864483 -0.000707419 7 1 0.000058379 -0.000092514 0.000128990 8 1 -0.000786169 0.000191901 -0.001578488 9 1 -0.000671511 0.000056964 -0.000970620 10 1 0.000708609 -0.000072778 0.001270045 11 16 -0.006548521 -0.008893145 -0.003633639 12 6 0.006054425 -0.002489511 -0.001844389 13 1 0.000533417 -0.000142508 0.000645211 14 1 -0.001135440 0.000426876 0.001137384 15 6 0.002605514 -0.001314808 0.001685085 16 1 -0.000432256 0.000755978 -0.000353478 17 1 0.000484905 -0.000014439 -0.000174446 18 8 0.002949011 0.007600008 0.001571542 19 8 0.001034368 -0.000548065 0.000492983 ------------------------------------------------------------------- Cartesian Forces: Max 0.008893145 RMS 0.002451989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010923453 RMS 0.001796082 Search for a saddle point. Step number 10 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.40754 0.00267 0.00900 0.01226 0.01382 Eigenvalues --- 0.01597 0.01879 0.02211 0.02351 0.02570 Eigenvalues --- 0.02798 0.02901 0.03020 0.03450 0.03944 Eigenvalues --- 0.05929 0.07155 0.07618 0.07809 0.09665 Eigenvalues --- 0.10934 0.11080 0.11343 0.11772 0.12395 Eigenvalues --- 0.13523 0.14478 0.15326 0.16055 0.17063 Eigenvalues --- 0.18538 0.22774 0.23935 0.24964 0.25147 Eigenvalues --- 0.26234 0.26359 0.26522 0.27725 0.28142 Eigenvalues --- 0.32079 0.36802 0.38229 0.45961 0.47074 Eigenvalues --- 0.52413 0.53346 0.54278 0.65026 0.72770 Eigenvalues --- 1.20059 Eigenvectors required to have negative eigenvalues: R17 A29 R13 D22 A22 1 -0.59708 -0.51852 0.25248 0.18289 -0.17733 A25 D19 R9 A9 D28 1 0.17561 0.17139 0.16305 -0.12332 -0.10671 RFO step: Lambda0=2.988658840D-05 Lambda=-1.55306853D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05254938 RMS(Int)= 0.00099058 Iteration 2 RMS(Cart)= 0.00142864 RMS(Int)= 0.00010667 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00010667 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 -0.00045 0.00000 -0.00059 -0.00062 2.55812 R2 2.73623 0.00047 0.00000 0.00248 0.00242 2.73865 R3 2.05564 -0.00003 0.00000 0.00002 0.00002 2.05567 R4 2.76032 -0.00004 0.00000 -0.00026 -0.00024 2.76008 R5 2.06109 -0.00004 0.00000 -0.00075 -0.00075 2.06035 R6 2.76190 -0.00107 0.00000 -0.00348 -0.00343 2.75847 R7 2.59456 -0.00511 0.00000 -0.01544 -0.01544 2.57913 R8 2.75992 0.00061 0.00000 0.00084 0.00087 2.76079 R9 2.59219 -0.00189 0.00000 0.00130 0.00130 2.59348 R10 2.55993 -0.00067 0.00000 -0.00132 -0.00134 2.55860 R11 2.05802 -0.00001 0.00000 0.00042 0.00042 2.05845 R12 2.06020 -0.00004 0.00000 0.00011 0.00011 2.06032 R13 2.72196 0.01092 0.00000 0.03633 0.03633 2.75830 R14 2.69887 -0.00067 0.00000 -0.00165 -0.00165 2.69722 R15 2.04343 -0.00007 0.00000 0.00017 0.00017 2.04360 R16 2.04979 0.00000 0.00000 0.00120 0.00120 2.05099 R17 3.94565 0.00319 0.00000 0.03118 0.03118 3.97683 R18 2.04839 -0.00063 0.00000 -0.00473 -0.00473 2.04367 R19 2.04970 -0.00042 0.00000 0.00109 0.00109 2.05080 A1 2.09792 -0.00006 0.00000 0.00089 0.00085 2.09877 A2 2.12639 0.00010 0.00000 0.00112 0.00114 2.12753 A3 2.05874 -0.00004 0.00000 -0.00204 -0.00202 2.05672 A4 2.12538 -0.00040 0.00000 -0.00625 -0.00626 2.11912 A5 2.11631 0.00020 0.00000 0.00392 0.00387 2.12018 A6 2.04121 0.00020 0.00000 0.00268 0.00263 2.04385 A7 2.05606 0.00102 0.00000 0.00976 0.00962 2.06568 A8 2.09053 0.00240 0.00000 0.00385 0.00351 2.09404 A9 2.12464 -0.00335 0.00000 -0.00716 -0.00754 2.11710 A10 2.05536 -0.00085 0.00000 -0.00515 -0.00534 2.05002 A11 2.10826 0.00108 0.00000 0.00799 0.00762 2.11588 A12 2.10345 -0.00004 0.00000 0.00494 0.00456 2.10801 A13 2.12011 0.00042 0.00000 0.00059 0.00064 2.12075 A14 2.04413 -0.00035 0.00000 -0.00294 -0.00299 2.04114 A15 2.11884 -0.00007 0.00000 0.00218 0.00213 2.12097 A16 2.10902 -0.00008 0.00000 0.00159 0.00151 2.11053 A17 2.05362 0.00000 0.00000 -0.00170 -0.00174 2.05188 A18 2.12053 0.00008 0.00000 0.00019 0.00015 2.12068 A19 2.24463 0.00185 0.00000 0.00249 0.00249 2.24712 A20 2.18068 -0.00155 0.00000 0.00037 0.00039 2.18107 A21 2.10772 0.00196 0.00000 0.00982 0.00981 2.11753 A22 1.64976 0.00303 0.00000 0.02877 0.02868 1.67844 A23 1.98874 -0.00059 0.00000 -0.01128 -0.01134 1.97741 A24 1.44754 -0.00099 0.00000 -0.01279 -0.01279 1.43476 A25 1.71834 -0.00106 0.00000 -0.01062 -0.01079 1.70755 A26 2.12171 0.00083 0.00000 0.00459 0.00458 2.12628 A27 2.15575 -0.00065 0.00000 -0.01454 -0.01455 2.14120 A28 1.94779 -0.00004 0.00000 0.00727 0.00726 1.95505 A29 2.08470 0.00684 0.00000 0.00635 0.00635 2.09105 D1 -0.03777 0.00042 0.00000 0.00289 0.00278 -0.03499 D2 3.07751 0.00063 0.00000 0.01945 0.01936 3.09687 D3 3.12209 0.00041 0.00000 0.00478 0.00472 3.12681 D4 -0.04581 0.00061 0.00000 0.02135 0.02131 -0.02451 D5 -0.02544 0.00019 0.00000 0.01338 0.01336 -0.01209 D6 3.11177 0.00056 0.00000 0.03165 0.03167 -3.13974 D7 3.09858 0.00021 0.00000 0.01159 0.01152 3.11010 D8 -0.04739 0.00058 0.00000 0.02986 0.02983 -0.01755 D9 0.06957 -0.00072 0.00000 -0.02469 -0.02464 0.04493 D10 -2.90942 -0.00086 0.00000 -0.06757 -0.06776 -2.97718 D11 -3.04680 -0.00091 0.00000 -0.04060 -0.04055 -3.08735 D12 0.25740 -0.00106 0.00000 -0.08348 -0.08368 0.17373 D13 -0.04033 0.00048 0.00000 0.03061 0.03057 -0.00976 D14 -2.99101 -0.00065 0.00000 -0.01554 -0.01549 -3.00650 D15 2.93529 0.00121 0.00000 0.07550 0.07541 3.01070 D16 -0.01539 0.00008 0.00000 0.02935 0.02935 0.01396 D17 -2.94538 0.00132 0.00000 0.05584 0.05575 -2.88962 D18 0.07101 -0.00062 0.00000 0.04386 0.04370 0.11470 D19 1.86231 0.00044 0.00000 0.05146 0.05146 1.91377 D20 0.36540 0.00072 0.00000 0.00956 0.00965 0.37504 D21 -2.90141 -0.00122 0.00000 -0.00242 -0.00241 -2.90381 D22 -1.11010 -0.00016 0.00000 0.00519 0.00535 -1.10475 D23 -0.01962 0.00004 0.00000 -0.01639 -0.01628 -0.03590 D24 3.10614 -0.00006 0.00000 -0.02785 -0.02773 3.07841 D25 2.93161 0.00129 0.00000 0.02998 0.02992 2.96153 D26 -0.22581 0.00119 0.00000 0.01852 0.01847 -0.20734 D27 3.04229 0.00005 0.00000 0.00726 0.00736 3.04965 D28 -0.48883 0.00049 0.00000 0.00021 0.00031 -0.48852 D29 0.09687 -0.00102 0.00000 -0.03907 -0.03917 0.05770 D30 2.84893 -0.00059 0.00000 -0.04612 -0.04621 2.80272 D31 0.05391 -0.00040 0.00000 -0.00597 -0.00592 0.04798 D32 -3.08314 -0.00078 0.00000 -0.02494 -0.02496 -3.10810 D33 -3.07118 -0.00029 0.00000 0.00603 0.00609 -3.06508 D34 0.07496 -0.00068 0.00000 -0.01295 -0.01294 0.06202 D35 1.80643 -0.00176 0.00000 -0.00550 -0.00550 1.80094 D36 1.05941 -0.00206 0.00000 -0.02320 -0.02320 1.03622 D37 -1.11686 -0.00020 0.00000 -0.02068 -0.02060 -1.13745 D38 -3.09379 0.00044 0.00000 -0.00862 -0.00870 -3.10250 Item Value Threshold Converged? Maximum Force 0.010923 0.000450 NO RMS Force 0.001796 0.000300 NO Maximum Displacement 0.184372 0.001800 NO RMS Displacement 0.052721 0.001200 NO Predicted change in Energy=-7.961033D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339768 2.119285 -0.290624 2 6 0 -1.232905 3.001050 0.216619 3 6 0 -2.508507 2.557733 0.773023 4 6 0 -2.781941 1.124770 0.824253 5 6 0 -1.757904 0.224412 0.299782 6 6 0 -0.615682 0.697069 -0.252584 7 1 0 0.606586 2.441913 -0.719179 8 1 0 -1.027839 4.071708 0.235846 9 1 0 -1.943567 -0.844503 0.397178 10 1 0 0.134583 0.026204 -0.671791 11 16 0 -5.324196 1.616534 -0.546327 12 6 0 -3.465687 3.474340 1.099149 13 1 0 -4.334679 3.272250 1.710288 14 1 0 -3.345638 4.525704 0.857949 15 6 0 -4.016956 0.648529 1.186810 16 1 0 -4.255741 -0.405516 1.147722 17 1 0 -4.683800 1.192477 1.848001 18 8 0 -4.795983 2.974019 -0.452847 19 8 0 -6.617506 1.134153 -0.183201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353697 0.000000 3 C 2.454997 1.460574 0.000000 4 C 2.862904 2.507819 1.459717 0.000000 5 C 2.439310 2.827057 2.496347 1.460947 0.000000 6 C 1.449233 2.430934 2.845475 2.456661 1.353951 7 H 1.087812 2.138242 3.455993 3.949578 3.398000 8 H 2.136017 1.090290 2.184732 3.479589 3.916474 9 H 3.439373 3.914833 3.469240 2.182498 1.089283 10 H 2.179744 3.392492 3.934724 3.457038 2.136527 11 S 5.016240 4.386073 3.248791 2.929741 3.920758 12 C 3.679539 2.447075 1.364815 2.462429 3.757332 13 H 4.614357 3.453346 2.173454 2.794230 4.233038 14 H 4.018124 2.683191 2.140305 3.447497 4.618826 15 C 4.227013 3.771811 2.468136 1.372412 2.463739 16 H 4.876300 4.648567 3.460357 2.149068 2.712010 17 H 4.929838 4.223863 2.784134 2.160951 3.448912 18 O 4.540345 3.625526 2.628421 3.017792 4.166138 19 O 6.355471 5.713063 4.452506 3.965679 4.967558 6 7 8 9 10 6 C 0.000000 7 H 2.180855 0.000000 8 H 3.434622 2.497930 0.000000 9 H 2.135863 4.306978 5.003370 0.000000 10 H 1.090272 2.461845 4.305942 2.493900 0.000000 11 S 4.806434 5.990435 5.009826 4.286672 5.687105 12 C 4.202730 4.577732 2.654287 4.632712 5.290351 13 H 4.931061 5.568471 3.707870 4.938555 6.015432 14 H 4.831603 4.738100 2.442399 5.569311 5.890462 15 C 3.693626 5.312830 4.642984 2.674248 4.590965 16 H 4.052971 5.935941 5.594319 2.470257 4.771997 17 H 4.605156 6.011629 4.924943 3.709858 5.561147 18 O 4.764401 5.435239 3.984737 4.841479 5.748742 19 O 6.018118 7.361047 6.328444 5.108583 6.859809 11 12 13 14 15 11 S 0.000000 12 C 3.100499 0.000000 13 H 2.968644 1.081425 0.000000 14 H 3.788133 1.085336 1.809925 0.000000 15 C 2.376904 2.880415 2.694232 3.948582 0.000000 16 H 2.846065 3.959777 3.721381 5.022866 1.081461 17 H 2.514506 2.692857 2.113364 3.725759 1.085234 18 O 1.459628 2.104448 2.231792 2.495880 2.950128 19 O 1.427305 4.129753 3.656235 4.826151 2.979198 16 17 18 19 16 H 0.000000 17 H 1.796443 0.000000 18 O 3.778219 2.912109 0.000000 19 O 3.117671 2.805068 2.603029 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.996570 0.297664 -0.612588 2 6 0 2.136340 1.207981 -0.098951 3 6 0 0.886468 0.800081 0.537219 4 6 0 0.605002 -0.626892 0.660918 5 6 0 1.594976 -1.557752 0.124432 6 6 0 2.712057 -1.119086 -0.502373 7 1 0 3.923009 0.593378 -1.100028 8 1 0 2.350249 2.276505 -0.134026 9 1 0 1.406223 -2.619956 0.274866 10 1 0 3.435553 -1.813716 -0.929848 11 16 0 -1.998086 -0.167058 -0.602358 12 6 0 -0.046414 1.738428 0.871816 13 1 0 -0.885643 1.569858 1.532693 14 1 0 0.069563 2.777853 0.581820 15 6 0 -0.614168 -1.075999 1.103007 16 1 0 -0.862609 -2.128411 1.119232 17 1 0 -1.243349 -0.499091 1.773113 18 8 0 -1.455580 1.187959 -0.591035 19 8 0 -3.275496 -0.621715 -0.156587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9999495 0.6851533 0.5900158 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 336.7928859035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\TS xylxlene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.007393 -0.002643 -0.002524 Ang= -0.95 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) = -0.317086302766E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158061 0.000260547 0.000305875 2 6 0.000345070 -0.001621382 -0.001473478 3 6 0.002662300 -0.000085952 0.001556000 4 6 -0.005145571 -0.001212907 -0.000812150 5 6 0.000667467 -0.000186777 0.000263750 6 6 0.000048666 -0.000383665 0.000283849 7 1 0.000040196 -0.000017623 0.000121607 8 1 -0.000382179 0.000029814 -0.000817759 9 1 -0.000566667 0.000030081 -0.001434607 10 1 0.000300486 0.000000244 0.000637482 11 16 0.002664484 0.006558731 -0.001689628 12 6 -0.000351144 0.004485468 0.000158818 13 1 -0.000521311 -0.000708023 -0.000146073 14 1 -0.000648440 0.000278149 0.000911707 15 6 0.003797304 0.001298500 0.001512798 16 1 -0.000485805 0.000047045 -0.000543157 17 1 -0.000099176 -0.000550460 -0.000024031 18 8 -0.003278719 -0.008490027 0.000865492 19 8 0.000794978 0.000268235 0.000323503 ------------------------------------------------------------------- Cartesian Forces: Max 0.008490027 RMS 0.001994336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007513650 RMS 0.001350571 Search for a saddle point. Step number 11 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.40687 -0.00125 0.00933 0.01164 0.01234 Eigenvalues --- 0.01576 0.02080 0.02117 0.02354 0.02560 Eigenvalues --- 0.02787 0.02901 0.03026 0.03393 0.04012 Eigenvalues --- 0.05958 0.07275 0.07644 0.07872 0.09691 Eigenvalues --- 0.10932 0.11083 0.11352 0.11790 0.12410 Eigenvalues --- 0.13517 0.14556 0.15374 0.16073 0.17151 Eigenvalues --- 0.18575 0.22844 0.23945 0.24975 0.25151 Eigenvalues --- 0.26258 0.26363 0.26526 0.27729 0.28142 Eigenvalues --- 0.32229 0.37463 0.38732 0.45984 0.47344 Eigenvalues --- 0.52471 0.53385 0.54358 0.65046 0.72790 Eigenvalues --- 1.20544 Eigenvectors required to have negative eigenvalues: R17 A29 R13 D22 A22 1 -0.60143 -0.51900 0.24944 0.18440 -0.17856 A25 D19 R9 A9 D28 1 0.17661 0.16676 0.16231 -0.12450 -0.10506 RFO step: Lambda0=9.656207769D-06 Lambda=-2.54108101D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15511165 RMS(Int)= 0.02372234 Iteration 2 RMS(Cart)= 0.04717153 RMS(Int)= 0.00213864 Iteration 3 RMS(Cart)= 0.00148472 RMS(Int)= 0.00188189 Iteration 4 RMS(Cart)= 0.00000208 RMS(Int)= 0.00188189 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00188189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55812 -0.00010 0.00000 0.00259 0.00316 2.56128 R2 2.73865 0.00010 0.00000 -0.00397 -0.00200 2.73666 R3 2.05567 -0.00002 0.00000 0.00055 0.00055 2.05622 R4 2.76008 0.00044 0.00000 -0.00258 -0.00393 2.75616 R5 2.06035 -0.00006 0.00000 0.00132 0.00132 2.06167 R6 2.75847 0.00112 0.00000 0.01357 0.01169 2.77015 R7 2.57913 0.00265 0.00000 0.03693 0.03693 2.61606 R8 2.76079 0.00065 0.00000 0.00205 0.00152 2.76231 R9 2.59348 -0.00292 0.00000 -0.01445 -0.01445 2.57903 R10 2.55860 -0.00021 0.00000 0.00048 0.00185 2.56045 R11 2.05845 -0.00006 0.00000 0.00131 0.00131 2.05976 R12 2.06032 -0.00004 0.00000 -0.00138 -0.00138 2.05894 R13 2.75830 -0.00751 0.00000 -0.08582 -0.08582 2.67247 R14 2.69722 -0.00073 0.00000 -0.00273 -0.00273 2.69448 R15 2.04360 0.00047 0.00000 0.00365 0.00365 2.04725 R16 2.05099 0.00000 0.00000 -0.00665 -0.00665 2.04434 R17 3.97683 0.00065 0.00000 0.05502 0.05502 4.03185 R18 2.04367 0.00008 0.00000 0.01187 0.01187 2.05554 R19 2.05080 -0.00023 0.00000 0.00498 0.00498 2.05578 A1 2.09877 0.00010 0.00000 0.00223 -0.00021 2.09856 A2 2.12753 -0.00005 0.00000 -0.00290 -0.00169 2.12583 A3 2.05672 -0.00004 0.00000 0.00075 0.00197 2.05869 A4 2.11912 0.00034 0.00000 0.01545 0.00893 2.12805 A5 2.12018 -0.00018 0.00000 -0.00774 -0.00563 2.11455 A6 2.04385 -0.00016 0.00000 -0.00712 -0.00500 2.03885 A7 2.06568 -0.00043 0.00000 -0.01348 -0.02153 2.04415 A8 2.09404 0.00365 0.00000 0.01969 0.02381 2.11785 A9 2.11710 -0.00330 0.00000 -0.00493 -0.00101 2.11609 A10 2.05002 -0.00016 0.00000 0.00034 -0.00833 2.04169 A11 2.11588 0.00030 0.00000 0.02233 0.02486 2.14074 A12 2.10801 -0.00008 0.00000 -0.01084 -0.00850 2.09951 A13 2.12075 0.00021 0.00000 0.01093 0.00667 2.12742 A14 2.04114 0.00002 0.00000 -0.00182 0.00021 2.04135 A15 2.12097 -0.00023 0.00000 -0.00957 -0.00748 2.11349 A16 2.11053 0.00001 0.00000 -0.01047 -0.01255 2.09798 A17 2.05188 -0.00002 0.00000 0.00611 0.00653 2.05841 A18 2.12068 0.00001 0.00000 0.00370 0.00414 2.12482 A19 2.24712 -0.00035 0.00000 0.01879 0.01879 2.26591 A20 2.18107 -0.00217 0.00000 -0.03010 -0.03031 2.15076 A21 2.11753 0.00261 0.00000 0.02438 0.02413 2.14166 A22 1.67844 -0.00383 0.00000 -0.01034 -0.01033 1.66812 A23 1.97741 -0.00031 0.00000 0.01025 0.01002 1.98742 A24 1.43476 0.00136 0.00000 -0.00488 -0.00509 1.42967 A25 1.70755 0.00147 0.00000 -0.02426 -0.02401 1.68354 A26 2.12628 0.00013 0.00000 -0.00870 -0.00923 2.11706 A27 2.14120 0.00054 0.00000 0.00249 0.00196 2.14316 A28 1.95505 -0.00046 0.00000 -0.01411 -0.01469 1.94036 A29 2.09105 0.00221 0.00000 0.08387 0.08387 2.17492 D1 -0.03499 0.00069 0.00000 0.03110 0.03176 -0.00323 D2 3.09687 0.00066 0.00000 0.10654 0.10668 -3.07964 D3 3.12681 0.00040 0.00000 0.02693 0.02754 -3.12883 D4 -0.02451 0.00036 0.00000 0.10237 0.10246 0.07795 D5 -0.01209 0.00007 0.00000 0.10313 0.10369 0.09160 D6 -3.13974 -0.00008 0.00000 0.15591 0.15595 -2.98379 D7 3.11010 0.00035 0.00000 0.10709 0.10771 -3.06538 D8 -0.01755 0.00021 0.00000 0.15987 0.15997 0.14241 D9 0.04493 -0.00081 0.00000 -0.22037 -0.22034 -0.17541 D10 -2.97718 0.00015 0.00000 -0.23194 -0.23275 3.07325 D11 -3.08735 -0.00077 0.00000 -0.29264 -0.29216 2.90368 D12 0.17373 0.00019 0.00000 -0.30421 -0.30458 -0.13085 D13 -0.00976 0.00017 0.00000 0.27259 0.27120 0.26144 D14 -3.00650 -0.00022 0.00000 0.18182 0.17988 -2.82662 D15 3.01070 -0.00031 0.00000 0.28607 0.28539 -2.98710 D16 0.01396 -0.00069 0.00000 0.19529 0.19407 0.20802 D17 -2.88962 -0.00145 0.00000 -0.00400 -0.00381 -2.89343 D18 0.11470 -0.00029 0.00000 0.04008 0.04030 0.15501 D19 1.91377 -0.00036 0.00000 0.01046 0.01037 1.92414 D20 0.37504 -0.00068 0.00000 -0.01538 -0.01541 0.35963 D21 -2.90381 0.00048 0.00000 0.02869 0.02870 -2.87511 D22 -1.10475 0.00041 0.00000 -0.00093 -0.00123 -1.10598 D23 -0.03590 0.00059 0.00000 -0.15011 -0.15050 -0.18640 D24 3.07841 0.00056 0.00000 -0.16910 -0.16904 2.90937 D25 2.96153 0.00100 0.00000 -0.05686 -0.05853 2.90300 D26 -0.20734 0.00097 0.00000 -0.07586 -0.07708 -0.28442 D27 3.04965 -0.00046 0.00000 -0.03144 -0.03175 3.01790 D28 -0.48852 0.00010 0.00000 -0.09831 -0.09843 -0.58694 D29 0.05770 -0.00085 0.00000 -0.12626 -0.12615 -0.06844 D30 2.80272 -0.00029 0.00000 -0.19314 -0.19282 2.60990 D31 0.04798 -0.00072 0.00000 -0.03927 -0.03953 0.00845 D32 -3.10810 -0.00057 0.00000 -0.09414 -0.09381 3.08127 D33 -3.06508 -0.00069 0.00000 -0.01955 -0.02036 -3.08545 D34 0.06202 -0.00054 0.00000 -0.07442 -0.07464 -0.01263 D35 1.80094 -0.00107 0.00000 0.28475 0.28475 2.08569 D36 1.03622 -0.00267 0.00000 -0.25062 -0.25071 0.78550 D37 -1.13745 -0.00088 0.00000 -0.22099 -0.22096 -1.35842 D38 -3.10250 -0.00055 0.00000 -0.23314 -0.23308 2.94761 Item Value Threshold Converged? Maximum Force 0.007514 0.000450 NO RMS Force 0.001351 0.000300 NO Maximum Displacement 0.735864 0.001800 NO RMS Displacement 0.189453 0.001200 NO Predicted change in Energy=-2.536070D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.361114 2.089398 -0.369526 2 6 0 -1.287300 2.982126 0.057380 3 6 0 -2.502825 2.562904 0.745831 4 6 0 -2.800253 1.127588 0.762411 5 6 0 -1.713652 0.220891 0.396463 6 6 0 -0.556659 0.672095 -0.145406 7 1 0 0.550570 2.405242 -0.872565 8 1 0 -1.183620 4.047495 -0.153556 9 1 0 -1.856088 -0.836487 0.619431 10 1 0 0.272943 0.001147 -0.366065 11 16 0 -5.350951 1.770874 -0.550220 12 6 0 -3.401934 3.488332 1.247457 13 1 0 -4.187851 3.233091 1.948061 14 1 0 -3.328803 4.547214 1.038302 15 6 0 -4.042669 0.636162 1.040783 16 1 0 -4.267888 -0.422880 0.936409 17 1 0 -4.722120 1.115099 1.742514 18 8 0 -4.941984 3.069751 -0.168567 19 8 0 -6.624932 1.142088 -0.429074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355371 0.000000 3 C 2.460722 1.458496 0.000000 4 C 2.855829 2.495077 1.465903 0.000000 5 C 2.430518 2.814457 2.495972 1.461752 0.000000 6 C 1.448176 2.431296 2.856050 2.462787 1.354932 7 H 1.088105 2.139009 3.459376 3.941264 3.392421 8 H 2.134784 1.090988 2.180185 3.460976 3.902096 9 H 3.431295 3.901439 3.462673 2.183914 1.089978 10 H 2.182391 3.391150 3.937486 3.462204 2.139228 11 S 5.003257 4.283640 3.227829 2.939877 4.065538 12 C 3.717289 2.478751 1.384357 2.484029 3.775004 13 H 4.617701 3.471434 2.175735 2.786456 4.195529 14 H 4.102440 2.753079 2.169162 3.471214 4.662375 15 C 4.201751 3.750025 2.484039 1.364766 2.451921 16 H 4.824924 4.609844 3.473712 2.142003 2.688885 17 H 4.942504 4.257165 2.831040 2.157390 3.415017 18 O 4.688907 3.662711 2.653774 3.037388 4.342509 19 O 6.335326 5.666806 4.515627 4.005997 5.064660 6 7 8 9 10 6 C 0.000000 7 H 2.181401 0.000000 8 H 3.433143 2.494270 0.000000 9 H 2.132912 4.304284 4.990291 0.000000 10 H 1.089541 2.472507 4.305771 2.491105 0.000000 11 S 4.935223 5.944265 4.765186 4.514475 5.898646 12 C 4.238732 4.614094 2.682614 4.635528 5.316825 13 H 4.911910 5.576191 3.755723 4.874817 5.974891 14 H 4.909429 4.825867 2.504407 5.597194 5.967541 15 C 3.682472 5.280946 4.608449 2.669714 4.583336 16 H 4.017775 5.872665 5.539403 2.467453 4.742930 17 H 4.594732 6.025311 4.971419 3.644742 5.535129 18 O 4.998036 5.577216 3.883492 5.040078 6.053990 19 O 6.093053 7.299320 6.174559 5.268396 6.991880 11 12 13 14 15 11 S 0.000000 12 C 3.159109 0.000000 13 H 3.119662 1.083356 0.000000 14 H 3.784251 1.081816 1.814538 0.000000 15 C 2.351693 2.930551 2.754682 3.975668 0.000000 16 H 2.862804 4.017985 3.794202 5.059061 1.087745 17 H 2.466191 2.760472 2.193988 3.770499 1.087870 18 O 1.414211 2.133562 2.252890 2.498357 2.862455 19 O 1.425859 4.324735 3.995301 4.961103 3.014054 16 17 18 19 16 H 0.000000 17 H 1.794857 0.000000 18 O 3.724762 2.742487 0.000000 19 O 3.141548 2.887424 2.572170 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.965346 0.332398 -0.726789 2 6 0 2.039327 1.224973 -0.299201 3 6 0 0.880707 0.817411 0.487376 4 6 0 0.629165 -0.621499 0.610408 5 6 0 1.719315 -1.519825 0.234509 6 6 0 2.827330 -1.072674 -0.404397 7 1 0 3.835104 0.640336 -1.303564 8 1 0 2.097318 2.277296 -0.581174 9 1 0 1.623131 -2.564462 0.530368 10 1 0 3.662503 -1.733570 -0.634185 11 16 0 -2.014171 -0.131573 -0.579393 12 6 0 -0.014830 1.748061 0.985721 13 1 0 -0.749141 1.516464 1.747829 14 1 0 0.012989 2.793200 0.707805 15 6 0 -0.578620 -1.127733 0.994558 16 1 0 -0.776952 -2.196950 0.969528 17 1 0 -1.229258 -0.623940 1.706123 18 8 0 -1.623291 1.199396 -0.304205 19 8 0 -3.258633 -0.785630 -0.341488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9857529 0.6743508 0.5781382 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 335.9309567519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\TS xylxlene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 -0.006554 -0.004208 -0.013053 Ang= -1.74 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) = 0.685911367214E-03 A.U. after 17 cycles NFock= 16 Conv=0.75D-08 -V/T= 1.0000 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 -0.000632533 0.002972660 0.000362947 2 6 -0.001808146 0.000253269 -0.006122839 3 6 -0.015042807 0.011036252 0.008442337 4 6 0.004766215 0.002963827 0.003868839 5 6 0.002899194 -0.001472425 -0.004761304 6 6 -0.000824499 -0.000305039 0.006288321 7 1 -0.000339680 -0.000040921 -0.000130281 8 1 0.001638889 0.000410268 0.003195867 9 1 -0.001144263 0.000054651 -0.001704572 10 1 -0.000793573 -0.000133143 -0.002013256 11 16 -0.012424573 -0.024372028 -0.010035109 12 6 0.013583252 -0.015193454 -0.008780418 13 1 0.000039177 -0.000276355 -0.001389676 14 1 0.001766372 -0.000489974 0.001083786 15 6 -0.001324476 -0.003948558 0.009427292 16 1 -0.000197115 0.002213624 -0.000717624 17 1 -0.000852431 0.000710014 -0.002659716 18 8 0.009227895 0.027172163 0.005230829 19 8 0.001463100 -0.001554830 0.000414579 ------------------------------------------------------------------- Cartesian Forces: Max 0.027172163 RMS 0.007176108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029578588 RMS 0.004499646 Search for a saddle point. Step number 12 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.40683 0.00233 0.00962 0.01161 0.01234 Eigenvalues --- 0.01632 0.02092 0.02179 0.02362 0.02570 Eigenvalues --- 0.02810 0.02948 0.03039 0.03395 0.04033 Eigenvalues --- 0.05957 0.07309 0.07615 0.07885 0.09692 Eigenvalues --- 0.10918 0.11068 0.11357 0.11804 0.12430 Eigenvalues --- 0.13539 0.14624 0.15392 0.16002 0.17134 Eigenvalues --- 0.18659 0.23024 0.23950 0.24992 0.25154 Eigenvalues --- 0.26271 0.26353 0.26532 0.27708 0.28143 Eigenvalues --- 0.32375 0.38044 0.39374 0.45962 0.47509 Eigenvalues --- 0.52374 0.53343 0.54230 0.65050 0.72783 Eigenvalues --- 1.20924 Eigenvectors required to have negative eigenvalues: R17 A29 R13 D22 A22 1 -0.60176 -0.51996 0.25111 0.18305 -0.17892 A25 D19 R9 A9 D28 1 0.17811 0.16369 0.16260 -0.12320 -0.10428 RFO step: Lambda0=5.140556294D-05 Lambda=-6.79981712D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06006328 RMS(Int)= 0.00148472 Iteration 2 RMS(Cart)= 0.00215576 RMS(Int)= 0.00024842 Iteration 3 RMS(Cart)= 0.00000406 RMS(Int)= 0.00024841 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56128 -0.00264 0.00000 -0.00887 -0.00873 2.55255 R2 2.73666 0.00171 0.00000 0.00665 0.00683 2.74348 R3 2.05622 -0.00024 0.00000 -0.00065 -0.00065 2.05557 R4 2.75616 -0.00029 0.00000 0.00918 0.00915 2.76531 R5 2.06167 -0.00006 0.00000 -0.00042 -0.00042 2.06125 R6 2.77015 -0.00207 0.00000 -0.00894 -0.00910 2.76106 R7 2.61606 -0.02359 0.00000 -0.04976 -0.04976 2.56630 R8 2.76231 0.00178 0.00000 0.00543 0.00529 2.76760 R9 2.57903 0.00376 0.00000 0.00388 0.00388 2.58291 R10 2.56045 -0.00161 0.00000 -0.00823 -0.00820 2.55225 R11 2.05976 -0.00025 0.00000 -0.00148 -0.00148 2.05828 R12 2.05894 -0.00011 0.00000 0.00037 0.00037 2.05931 R13 2.67247 0.02958 0.00000 0.08507 0.08507 2.75755 R14 2.69448 -0.00059 0.00000 -0.00339 -0.00339 2.69109 R15 2.04725 -0.00086 0.00000 -0.00105 -0.00105 2.04619 R16 2.04434 -0.00057 0.00000 0.00626 0.00626 2.05060 R17 4.03185 0.00392 0.00000 -0.05402 -0.05402 3.97783 R18 2.05554 -0.00205 0.00000 -0.01047 -0.01047 2.04507 R19 2.05578 -0.00087 0.00000 -0.00628 -0.00628 2.04949 A1 2.09856 -0.00029 0.00000 0.00077 0.00074 2.09930 A2 2.12583 0.00011 0.00000 0.00305 0.00303 2.12887 A3 2.05869 0.00019 0.00000 -0.00367 -0.00368 2.05501 A4 2.12805 -0.00091 0.00000 -0.00186 -0.00233 2.12573 A5 2.11455 0.00056 0.00000 0.00422 0.00409 2.11865 A6 2.03885 0.00040 0.00000 -0.00011 -0.00025 2.03860 A7 2.04415 0.00241 0.00000 0.00628 0.00573 2.04988 A8 2.11785 -0.00372 0.00000 -0.01697 -0.01674 2.10111 A9 2.11609 0.00133 0.00000 0.00869 0.00882 2.12490 A10 2.04169 -0.00091 0.00000 0.00928 0.00830 2.04999 A11 2.14074 -0.00119 0.00000 -0.01939 -0.01940 2.12133 A12 2.09951 0.00208 0.00000 0.00775 0.00762 2.10714 A13 2.12742 -0.00093 0.00000 -0.00390 -0.00437 2.12305 A14 2.04135 0.00007 0.00000 -0.00389 -0.00372 2.03763 A15 2.11349 0.00084 0.00000 0.00845 0.00863 2.12212 A16 2.09798 0.00121 0.00000 0.00654 0.00620 2.10418 A17 2.05841 -0.00064 0.00000 -0.00575 -0.00591 2.05251 A18 2.12482 -0.00051 0.00000 0.00146 0.00131 2.12613 A19 2.26591 0.00445 0.00000 0.00220 0.00220 2.26811 A20 2.15076 -0.00033 0.00000 0.02326 0.02309 2.17386 A21 2.14166 -0.00041 0.00000 -0.01937 -0.01935 2.12231 A22 1.66812 0.00297 0.00000 0.01501 0.01481 1.68293 A23 1.98742 0.00063 0.00000 -0.00480 -0.00473 1.98270 A24 1.42967 0.00136 0.00000 0.02109 0.02072 1.45039 A25 1.68354 -0.00321 0.00000 -0.02346 -0.02347 1.66007 A26 2.11706 0.00054 0.00000 0.00694 0.00627 2.12333 A27 2.14316 0.00092 0.00000 0.00787 0.00721 2.15037 A28 1.94036 -0.00019 0.00000 0.01110 0.01038 1.95075 A29 2.17492 0.00426 0.00000 -0.05234 -0.05234 2.12258 D1 -0.00323 0.00015 0.00000 0.00910 0.00917 0.00593 D2 -3.07964 -0.00086 0.00000 -0.03334 -0.03349 -3.11313 D3 -3.12883 -0.00038 0.00000 -0.00214 -0.00201 -3.13085 D4 0.07795 -0.00138 0.00000 -0.04458 -0.04467 0.03328 D5 0.09160 -0.00067 0.00000 -0.01837 -0.01824 0.07336 D6 -2.98379 -0.00167 0.00000 -0.05605 -0.05594 -3.03973 D7 -3.06538 -0.00016 0.00000 -0.00749 -0.00747 -3.07285 D8 0.14241 -0.00117 0.00000 -0.04518 -0.04517 0.09724 D9 -0.17541 0.00131 0.00000 0.04070 0.04057 -0.13484 D10 3.07325 0.00104 0.00000 0.06104 0.06071 3.13395 D11 2.90368 0.00228 0.00000 0.08155 0.08152 2.98520 D12 -0.13085 0.00201 0.00000 0.10189 0.10166 -0.02919 D13 0.26144 -0.00251 0.00000 -0.07827 -0.07842 0.18303 D14 -2.82662 -0.00223 0.00000 -0.02798 -0.02834 -2.85496 D15 -2.98710 -0.00257 0.00000 -0.10026 -0.10052 -3.08762 D16 0.20802 -0.00229 0.00000 -0.04997 -0.05044 0.15759 D17 -2.89343 -0.00132 0.00000 -0.02737 -0.02717 -2.92060 D18 0.15501 -0.00288 0.00000 -0.04031 -0.04026 0.11475 D19 1.92414 -0.00486 0.00000 -0.06300 -0.06309 1.86105 D20 0.35963 -0.00164 0.00000 -0.00596 -0.00586 0.35377 D21 -2.87511 -0.00321 0.00000 -0.01890 -0.01896 -2.89407 D22 -1.10598 -0.00518 0.00000 -0.04159 -0.04178 -1.14776 D23 -0.18640 0.00252 0.00000 0.07339 0.07345 -0.11295 D24 2.90937 0.00221 0.00000 0.08975 0.08991 2.99928 D25 2.90300 0.00214 0.00000 0.02347 0.02293 2.92592 D26 -0.28442 0.00183 0.00000 0.03984 0.03939 -0.24503 D27 3.01790 -0.00116 0.00000 -0.02129 -0.02131 2.99659 D28 -0.58694 0.00217 0.00000 0.05026 0.05046 -0.53649 D29 -0.06844 -0.00078 0.00000 0.03060 0.03041 -0.03803 D30 2.60990 0.00255 0.00000 0.10216 0.10218 2.71208 D31 0.00845 -0.00067 0.00000 -0.02508 -0.02508 -0.01663 D32 3.08127 0.00037 0.00000 0.01380 0.01397 3.09524 D33 -3.08545 -0.00033 0.00000 -0.04178 -0.04200 -3.12744 D34 -0.01263 0.00072 0.00000 -0.00289 -0.00294 -0.01557 D35 2.08569 -0.00266 0.00000 -0.04380 -0.04380 2.04189 D36 0.78550 -0.00102 0.00000 0.04637 0.04655 0.83205 D37 -1.35842 -0.00040 0.00000 0.02395 0.02373 -1.33469 D38 2.94761 -0.00146 0.00000 0.02501 0.02505 2.97266 Item Value Threshold Converged? Maximum Force 0.029579 0.000450 NO RMS Force 0.004500 0.000300 NO Maximum Displacement 0.176309 0.001800 NO RMS Displacement 0.059779 0.001200 NO Predicted change in Energy=-3.769480D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378409 2.103291 -0.357574 2 6 0 -1.296935 2.987048 0.089425 3 6 0 -2.513534 2.553159 0.777162 4 6 0 -2.790895 1.119135 0.814868 5 6 0 -1.726980 0.213798 0.375148 6 6 0 -0.581989 0.678097 -0.170309 7 1 0 0.531611 2.423039 -0.860412 8 1 0 -1.175120 4.059970 -0.064744 9 1 0 -1.891973 -0.850858 0.535257 10 1 0 0.228938 0.009985 -0.459364 11 16 0 -5.293412 1.736044 -0.580523 12 6 0 -3.413842 3.467063 1.222652 13 1 0 -4.227621 3.246745 1.902121 14 1 0 -3.313531 4.522815 0.992806 15 6 0 -4.031595 0.638803 1.128147 16 1 0 -4.276029 -0.410761 1.028962 17 1 0 -4.714126 1.149109 1.798950 18 8 0 -4.875079 3.093336 -0.245697 19 8 0 -6.566611 1.112314 -0.446811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350750 0.000000 3 C 2.459424 1.463337 0.000000 4 C 2.857145 2.499457 1.461087 0.000000 5 C 2.434278 2.820903 2.500579 1.464550 0.000000 6 C 1.451789 2.431021 2.853843 2.458527 1.350592 7 H 1.087760 2.136323 3.459984 3.942814 3.392431 8 H 2.132860 1.090765 2.184179 3.468856 3.910383 9 H 3.437298 3.909265 3.468744 2.183372 1.089196 10 H 2.182008 3.390038 3.939274 3.460242 2.136250 11 S 4.933744 4.240951 3.199797 2.930918 3.993742 12 C 3.683862 2.448656 1.358027 2.463152 3.761316 13 H 4.607618 3.455753 2.164414 2.788014 4.217063 14 H 4.036406 2.690974 2.136831 3.448166 4.633172 15 C 4.206882 3.751208 2.468290 1.366820 2.461480 16 H 4.840907 4.615500 3.457544 2.142904 2.704662 17 H 4.935535 4.240011 2.803215 2.160586 3.438759 18 O 4.605731 3.595375 2.629625 3.060407 4.311348 19 O 6.267683 5.618867 4.472312 3.980943 4.990489 6 7 8 9 10 6 C 0.000000 7 H 2.182011 0.000000 8 H 3.435115 2.495108 0.000000 9 H 2.133444 4.305816 4.999011 0.000000 10 H 1.089738 2.464808 4.304588 2.495713 0.000000 11 S 4.846135 5.872069 4.756783 4.416651 5.787081 12 C 4.211657 4.582111 2.649680 4.629583 5.296264 13 H 4.917677 5.564204 3.721244 4.910592 5.992841 14 H 4.857573 4.756953 2.430111 5.577324 5.918067 15 C 3.686096 5.287789 4.613764 2.673684 4.589961 16 H 4.033583 5.891821 5.549709 2.474096 4.763074 17 H 4.601563 6.017712 4.946820 3.682572 5.552609 18 O 4.926427 5.482652 3.828423 5.006544 5.966884 19 O 6.006721 7.230064 6.156527 5.164373 6.884387 11 12 13 14 15 11 S 0.000000 12 C 3.127403 0.000000 13 H 3.095423 1.082799 0.000000 14 H 3.763162 1.085129 1.814048 0.000000 15 C 2.390747 2.896481 2.727420 3.952149 0.000000 16 H 2.869543 3.977235 3.760598 5.026717 1.082206 17 H 2.518324 2.719516 2.155784 3.740779 1.084545 18 O 1.459230 2.104979 2.248523 2.452699 2.936604 19 O 1.424063 4.274565 3.942607 4.928138 3.021757 16 17 18 19 16 H 0.000000 17 H 1.793880 0.000000 18 O 3.776547 2.826041 0.000000 19 O 3.121607 2.911443 2.612695 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.931683 0.335085 -0.722188 2 6 0 2.024510 1.224251 -0.262900 3 6 0 0.865823 0.805504 0.526689 4 6 0 0.624317 -0.629347 0.659554 5 6 0 1.677499 -1.536862 0.198978 6 6 0 2.773382 -1.081315 -0.445705 7 1 0 3.799254 0.644152 -1.300997 8 1 0 2.111447 2.289224 -0.482089 9 1 0 1.547688 -2.594086 0.426522 10 1 0 3.578650 -1.748590 -0.752001 11 16 0 -1.977703 -0.138257 -0.596868 12 6 0 -0.023963 1.725033 0.981644 13 1 0 -0.786216 1.526783 1.724693 14 1 0 0.036953 2.768294 0.689410 15 6 0 -0.581897 -1.115497 1.080152 16 1 0 -0.808298 -2.173429 1.053841 17 1 0 -1.230455 -0.582315 1.766686 18 8 0 -1.569398 1.243173 -0.363858 19 8 0 -3.224838 -0.778052 -0.345332 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9419533 0.6889428 0.5913733 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 336.4563542017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\TS xylxlene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000872 0.001226 0.002348 Ang= -0.32 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) = -0.240763414956E-02 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001756951 -0.001696311 -0.000615724 2 6 -0.002249578 0.001122468 -0.001270065 3 6 0.006984064 -0.003906544 -0.002423032 4 6 -0.000002819 -0.001895618 0.000770634 5 6 -0.002696856 -0.000829402 -0.000559788 6 6 0.002490065 0.001766945 0.001278998 7 1 0.000039051 0.000009171 0.000011179 8 1 0.000766869 0.000176946 0.001461505 9 1 -0.000341588 -0.000143732 -0.000652290 10 1 -0.000420916 -0.000113059 -0.001112676 11 16 0.001874713 0.009879199 0.000279413 12 6 -0.004280624 0.007085344 0.001608377 13 1 -0.000420968 -0.000418605 -0.000382854 14 1 -0.000174627 0.000637563 0.001920494 15 6 0.001282889 -0.001141386 0.003613149 16 1 -0.000268056 -0.000231243 0.000223859 17 1 -0.000855324 0.000687360 -0.001603943 18 8 -0.003940423 -0.010933717 -0.003648244 19 8 0.000457178 -0.000055378 0.001101007 ------------------------------------------------------------------- Cartesian Forces: Max 0.010933717 RMS 0.002837855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010122806 RMS 0.001681990 Search for a saddle point. Step number 13 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.40547 -0.01314 0.00978 0.01204 0.01284 Eigenvalues --- 0.01582 0.02005 0.02180 0.02450 0.02526 Eigenvalues --- 0.02808 0.02836 0.03013 0.03393 0.04071 Eigenvalues --- 0.05961 0.07446 0.07635 0.07938 0.09753 Eigenvalues --- 0.10932 0.11085 0.11387 0.11841 0.12444 Eigenvalues --- 0.13549 0.14653 0.15393 0.16037 0.17113 Eigenvalues --- 0.18595 0.23064 0.23973 0.25061 0.25162 Eigenvalues --- 0.26276 0.26357 0.26541 0.27724 0.28143 Eigenvalues --- 0.32451 0.38229 0.41211 0.45965 0.47856 Eigenvalues --- 0.52517 0.53413 0.54388 0.65093 0.72850 Eigenvalues --- 1.20741 Eigenvectors required to have negative eigenvalues: R17 A29 R13 D22 A25 1 -0.59750 -0.51589 0.24513 0.18809 0.18004 A22 D19 R9 A9 D28 1 -0.17913 0.17140 0.16288 -0.12452 -0.10773 RFO step: Lambda0=4.464538582D-05 Lambda=-1.49912383D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14549878 RMS(Int)= 0.00803618 Iteration 2 RMS(Cart)= 0.01394820 RMS(Int)= 0.00102802 Iteration 3 RMS(Cart)= 0.00016712 RMS(Int)= 0.00102371 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00102371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55255 0.00202 0.00000 0.02403 0.02453 2.57707 R2 2.74348 -0.00024 0.00000 -0.01835 -0.01736 2.72612 R3 2.05557 0.00003 0.00000 -0.00036 -0.00036 2.05521 R4 2.76531 0.00006 0.00000 -0.02183 -0.02230 2.74301 R5 2.06125 0.00005 0.00000 -0.00214 -0.00214 2.05911 R6 2.76106 0.00233 0.00000 0.01499 0.01400 2.77505 R7 2.56630 0.00876 0.00000 0.08117 0.08117 2.64747 R8 2.76760 -0.00032 0.00000 -0.01668 -0.01714 2.75046 R9 2.58291 0.00061 0.00000 0.01284 0.01284 2.59576 R10 2.55225 0.00250 0.00000 0.02468 0.02518 2.57743 R11 2.05828 0.00010 0.00000 -0.00020 -0.00020 2.05809 R12 2.05931 0.00005 0.00000 0.00107 0.00107 2.06038 R13 2.75755 -0.01012 0.00000 -0.05721 -0.05721 2.70033 R14 2.69109 -0.00028 0.00000 0.01040 0.01040 2.70148 R15 2.04619 0.00016 0.00000 0.00294 0.00294 2.04913 R16 2.05060 0.00020 0.00000 -0.00601 -0.00601 2.04459 R17 3.97783 0.00290 0.00000 -0.02963 -0.02963 3.94821 R18 2.04507 0.00026 0.00000 0.00229 0.00229 2.04736 R19 2.04949 -0.00013 0.00000 0.00132 0.00132 2.05081 A1 2.09930 -0.00020 0.00000 -0.00054 -0.00143 2.09787 A2 2.12887 0.00010 0.00000 -0.00555 -0.00514 2.12373 A3 2.05501 0.00010 0.00000 0.00614 0.00655 2.06156 A4 2.12573 -0.00032 0.00000 -0.01083 -0.01379 2.11194 A5 2.11865 0.00020 0.00000 0.00082 0.00138 2.12003 A6 2.03860 0.00013 0.00000 0.01124 0.01177 2.05038 A7 2.04988 0.00066 0.00000 0.03367 0.02974 2.07962 A8 2.10111 0.00093 0.00000 0.00342 0.00544 2.10655 A9 2.12490 -0.00159 0.00000 -0.03719 -0.03523 2.08967 A10 2.04999 -0.00032 0.00000 -0.00473 -0.00898 2.04101 A11 2.12133 0.00013 0.00000 0.00288 0.00463 2.12596 A12 2.10714 0.00019 0.00000 -0.00261 -0.00113 2.10601 A13 2.12305 -0.00022 0.00000 -0.00026 -0.00266 2.12039 A14 2.03763 0.00011 0.00000 0.00896 0.01003 2.04767 A15 2.12212 0.00011 0.00000 -0.00810 -0.00701 2.11511 A16 2.10418 0.00056 0.00000 0.01251 0.01125 2.11543 A17 2.05251 -0.00028 0.00000 0.00095 0.00101 2.05352 A18 2.12613 -0.00026 0.00000 -0.01218 -0.01210 2.11403 A19 2.26811 -0.00053 0.00000 -0.01892 -0.01892 2.24919 A20 2.17386 -0.00111 0.00000 -0.02076 -0.02144 2.15241 A21 2.12231 0.00159 0.00000 0.04017 0.03844 2.16076 A22 1.68293 0.00000 0.00000 -0.00009 -0.00115 1.68178 A23 1.98270 -0.00053 0.00000 -0.02656 -0.02704 1.95566 A24 1.45039 -0.00027 0.00000 -0.02263 -0.02274 1.42765 A25 1.66007 0.00057 0.00000 0.09126 0.08974 1.74981 A26 2.12333 0.00036 0.00000 0.00387 0.00358 2.12691 A27 2.15037 0.00037 0.00000 -0.00727 -0.00755 2.14282 A28 1.95075 -0.00023 0.00000 0.01830 0.01800 1.96875 A29 2.12258 0.00166 0.00000 -0.04139 -0.04139 2.08119 D1 0.00593 0.00020 0.00000 -0.00269 -0.00197 0.00396 D2 -3.11313 -0.00033 0.00000 -0.07015 -0.06958 3.10048 D3 -3.13085 -0.00006 0.00000 -0.01424 -0.01391 3.13843 D4 0.03328 -0.00059 0.00000 -0.08170 -0.08152 -0.04824 D5 0.07336 -0.00037 0.00000 -0.07104 -0.07077 0.00259 D6 -3.03973 -0.00085 0.00000 -0.12063 -0.12128 3.12217 D7 -3.07285 -0.00013 0.00000 -0.06001 -0.05929 -3.13213 D8 0.09724 -0.00060 0.00000 -0.10960 -0.10979 -0.01255 D9 -0.13484 0.00051 0.00000 0.13469 0.13490 0.00006 D10 3.13395 0.00057 0.00000 0.13827 0.13793 -3.01130 D11 2.98520 0.00101 0.00000 0.19910 0.19978 -3.09821 D12 -0.02919 0.00108 0.00000 0.20268 0.20281 0.17362 D13 0.18303 -0.00101 0.00000 -0.19229 -0.19292 -0.00990 D14 -2.85496 -0.00093 0.00000 -0.14339 -0.14435 -2.99930 D15 -3.08762 -0.00087 0.00000 -0.19267 -0.19282 3.00274 D16 0.15759 -0.00079 0.00000 -0.14377 -0.14425 0.01334 D17 -2.92060 -0.00039 0.00000 0.02509 0.02516 -2.89544 D18 0.11475 -0.00102 0.00000 -0.06397 -0.06439 0.05036 D19 1.86105 0.00002 0.00000 0.05402 0.05456 1.91561 D20 0.35377 -0.00050 0.00000 0.02342 0.02336 0.37713 D21 -2.89407 -0.00113 0.00000 -0.06564 -0.06619 -2.96025 D22 -1.14776 -0.00010 0.00000 0.05235 0.05276 -1.09500 D23 -0.11295 0.00094 0.00000 0.13096 0.12951 0.01656 D24 2.99928 0.00087 0.00000 0.15332 0.15226 -3.13164 D25 2.92592 0.00085 0.00000 0.08283 0.08189 3.00782 D26 -0.24503 0.00079 0.00000 0.10518 0.10464 -0.14039 D27 2.99659 0.00005 0.00000 0.06444 0.06430 3.06089 D28 -0.53649 0.00162 0.00000 0.11611 0.11605 -0.42044 D29 -0.03803 0.00017 0.00000 0.11504 0.11510 0.07707 D30 2.71208 0.00174 0.00000 0.16671 0.16685 2.87892 D31 -0.01663 -0.00018 0.00000 0.00425 0.00341 -0.01322 D32 3.09524 0.00032 0.00000 0.05621 0.05590 -3.13204 D33 -3.12744 -0.00011 0.00000 -0.01947 -0.02050 3.13524 D34 -0.01557 0.00039 0.00000 0.03249 0.03199 0.01642 D35 2.04189 -0.00236 0.00000 -0.17930 -0.17930 1.86259 D36 0.83205 -0.00116 0.00000 0.14124 0.14057 0.97262 D37 -1.33469 -0.00002 0.00000 0.16339 0.16318 -1.17150 D38 2.97266 0.00057 0.00000 0.19972 0.20061 -3.10992 Item Value Threshold Converged? Maximum Force 0.010123 0.000450 NO RMS Force 0.001682 0.000300 NO Maximum Displacement 0.480617 0.001800 NO RMS Displacement 0.142930 0.001200 NO Predicted change in Energy=-7.880360D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.325501 2.104296 -0.289629 2 6 0 -1.231916 3.005341 0.186067 3 6 0 -2.491744 2.567337 0.758730 4 6 0 -2.787070 1.130289 0.823183 5 6 0 -1.781271 0.225627 0.286170 6 6 0 -0.609795 0.691051 -0.234693 7 1 0 0.620365 2.420375 -0.723490 8 1 0 -1.022839 4.074723 0.189587 9 1 0 -1.998097 -0.841056 0.322145 10 1 0 0.135776 0.008557 -0.643460 11 16 0 -5.256783 1.620321 -0.527472 12 6 0 -3.482501 3.496317 1.102445 13 1 0 -4.335644 3.253995 1.726342 14 1 0 -3.396499 4.560543 0.927407 15 6 0 -4.022105 0.661112 1.199189 16 1 0 -4.263983 -0.394719 1.176591 17 1 0 -4.706888 1.236385 1.813910 18 8 0 -4.822715 2.977008 -0.413906 19 8 0 -6.527919 1.054629 -0.199052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363729 0.000000 3 C 2.450728 1.451536 0.000000 4 C 2.871647 2.517983 1.468495 0.000000 5 C 2.445446 2.835246 2.492326 1.455482 0.000000 6 C 1.442602 2.433107 2.837088 2.460195 1.363919 7 H 1.087568 2.144860 3.450188 3.958173 3.406492 8 H 2.144414 1.089635 2.180325 3.490507 3.924294 9 H 3.441939 3.924324 3.471518 2.181678 1.089092 10 H 2.174878 3.396971 3.926494 3.457217 2.141588 11 S 4.960679 4.315897 3.193211 2.857251 3.832280 12 C 3.720517 2.479101 1.400980 2.481875 3.775964 13 H 4.633270 3.473817 2.192656 2.779192 4.215440 14 H 4.116474 2.766525 2.195429 3.485529 4.670294 15 C 4.238424 3.782456 2.483888 1.373616 2.458575 16 H 4.889428 4.662078 3.476955 2.152166 2.709527 17 H 4.937074 4.225459 2.791362 2.162984 3.451790 18 O 4.582794 3.640687 2.641274 3.014069 4.160599 19 O 6.291263 5.656963 4.415466 3.878743 4.842866 6 7 8 9 10 6 C 0.000000 7 H 2.177792 0.000000 8 H 3.435091 2.504136 0.000000 9 H 2.141216 4.311222 5.013340 0.000000 10 H 1.090305 2.461321 4.309299 2.491516 0.000000 11 S 4.748027 5.934592 4.946165 4.171242 5.629470 12 C 4.232009 4.617922 2.686597 4.650283 5.320206 13 H 4.929127 5.590942 3.742979 4.919892 6.011858 14 H 4.908072 4.841589 2.532719 5.612410 5.972033 15 C 3.701456 5.323930 4.654850 2.668768 4.594470 16 H 4.064937 5.949111 5.608485 2.462424 4.778398 17 H 4.613062 6.018294 4.926135 3.725409 5.567551 18 O 4.796500 5.480219 4.001030 4.806022 5.783687 19 O 5.929389 7.296456 6.291098 4.938072 6.759926 11 12 13 14 15 11 S 0.000000 12 C 3.053534 0.000000 13 H 2.932076 1.084353 0.000000 14 H 3.771239 1.081948 1.796485 0.000000 15 C 2.329349 2.887719 2.664440 3.958638 0.000000 16 H 2.819551 3.969430 3.690593 5.036789 1.083418 17 H 2.435541 2.666946 2.053349 3.681445 1.085241 18 O 1.428955 2.089300 2.212379 2.518094 2.933671 19 O 1.429564 4.114645 3.653823 4.833853 2.896383 16 17 18 19 16 H 0.000000 17 H 1.806334 0.000000 18 O 3.769669 2.829549 0.000000 19 O 3.019671 2.720515 2.578648 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999485 0.269909 -0.599163 2 6 0 2.124573 1.206355 -0.132950 3 6 0 0.886020 0.815389 0.515192 4 6 0 0.577913 -0.612337 0.667325 5 6 0 1.549409 -1.556893 0.135874 6 6 0 2.702250 -1.134688 -0.458243 7 1 0 3.929069 0.550488 -1.089014 8 1 0 2.345407 2.271610 -0.194337 9 1 0 1.322578 -2.617304 0.236857 10 1 0 3.421797 -1.847292 -0.862239 11 16 0 -1.942517 -0.160151 -0.600288 12 6 0 -0.078568 1.774015 0.851870 13 1 0 -0.906460 1.575700 1.523500 14 1 0 0.011508 2.826507 0.617865 15 6 0 -0.644751 -1.044948 1.119829 16 1 0 -0.899029 -2.097225 1.162875 17 1 0 -1.295819 -0.429552 1.732320 18 8 0 -1.488970 1.194708 -0.576536 19 8 0 -3.204376 -0.691124 -0.188667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9870019 0.7008673 0.5989272 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5029348023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\TS xylxlene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999828 0.014178 0.006344 0.010139 Ang= 2.13 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) = -0.797367130303E-03 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 1.0000 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 -0.005614087 0.007812837 0.002872764 2 6 0.006528655 -0.007506281 -0.000452966 3 6 -0.027424861 0.015976656 0.009384850 4 6 -0.000569478 0.007877077 -0.001849985 5 6 0.010128973 0.002185143 -0.003226631 6 6 -0.008873412 -0.005216008 0.001490208 7 1 0.000037184 0.000110297 0.000633656 8 1 -0.000702817 -0.000044302 -0.001723995 9 1 0.000390986 0.000203054 0.000255953 10 1 0.000161921 -0.000161967 0.000860903 11 16 -0.012827989 -0.020305173 -0.007158754 12 6 0.020768829 -0.019282679 -0.003995789 13 1 0.000961279 -0.000982157 -0.000404852 14 1 0.002386319 -0.001974331 -0.002933322 15 6 0.003245921 0.003696392 -0.001809289 16 1 -0.000296446 0.000966590 0.000268470 17 1 0.001239657 -0.002330954 0.004576541 18 8 0.009915765 0.019149614 0.003893629 19 8 0.000543599 -0.000173808 -0.000681393 ------------------------------------------------------------------- Cartesian Forces: Max 0.027424861 RMS 0.007943952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.033775484 RMS 0.005764880 Search for a saddle point. Step number 14 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.37936 -0.00883 0.00537 0.01156 0.01208 Eigenvalues --- 0.01540 0.02093 0.02189 0.02305 0.02475 Eigenvalues --- 0.02720 0.02891 0.03007 0.03338 0.04085 Eigenvalues --- 0.06658 0.07201 0.07800 0.08395 0.09708 Eigenvalues --- 0.10934 0.11075 0.11376 0.11787 0.12428 Eigenvalues --- 0.13789 0.14628 0.15451 0.16123 0.17127 Eigenvalues --- 0.19375 0.23434 0.24058 0.25154 0.25192 Eigenvalues --- 0.26281 0.26394 0.26543 0.27726 0.28143 Eigenvalues --- 0.32103 0.38370 0.43290 0.45981 0.50093 Eigenvalues --- 0.52868 0.53675 0.54979 0.65936 0.73037 Eigenvalues --- 1.20669 Eigenvectors required to have negative eigenvalues: R17 A29 R13 A22 D22 1 -0.59737 -0.49527 0.27921 -0.18135 0.17750 D28 R9 D30 D21 A25 1 -0.17109 0.15614 -0.15173 0.13538 0.13064 RFO step: Lambda0=5.195839053D-04 Lambda=-9.82122669D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.918 Iteration 1 RMS(Cart)= 0.08987435 RMS(Int)= 0.00922404 Iteration 2 RMS(Cart)= 0.01216441 RMS(Int)= 0.00097765 Iteration 3 RMS(Cart)= 0.00007940 RMS(Int)= 0.00097467 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00097467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57707 -0.00909 0.00000 -0.02610 -0.02543 2.55165 R2 2.72612 0.00119 0.00000 0.01168 0.01183 2.73795 R3 2.05521 -0.00019 0.00000 -0.00029 -0.00029 2.05492 R4 2.74301 -0.00028 0.00000 0.00851 0.00908 2.75208 R5 2.05911 -0.00018 0.00000 0.00122 0.00122 2.06033 R6 2.77505 -0.00931 0.00000 -0.03135 -0.03149 2.74356 R7 2.64747 -0.03378 0.00000 -0.07569 -0.07569 2.57178 R8 2.75046 0.00229 0.00000 0.01280 0.01207 2.76253 R9 2.59576 -0.00373 0.00000 -0.00570 -0.00570 2.59006 R10 2.57743 -0.01006 0.00000 -0.02976 -0.03026 2.54717 R11 2.05809 -0.00027 0.00000 0.00058 0.00058 2.05867 R12 2.06038 -0.00011 0.00000 0.00061 0.00061 2.06099 R13 2.70033 0.02380 0.00000 0.07081 0.07081 2.77114 R14 2.70148 -0.00057 0.00000 -0.00850 -0.00850 2.69298 R15 2.04913 -0.00077 0.00000 0.00732 0.00732 2.05645 R16 2.04459 -0.00128 0.00000 -0.00189 -0.00189 2.04270 R17 3.94821 0.00471 0.00000 -0.24757 -0.24757 3.70064 R18 2.04736 -0.00088 0.00000 0.00007 0.00007 2.04743 R19 2.05081 0.00057 0.00000 0.00166 0.00166 2.05247 A1 2.09787 0.00000 0.00000 -0.00322 -0.00563 2.09224 A2 2.12373 -0.00021 0.00000 0.00282 0.00300 2.12673 A3 2.06156 0.00020 0.00000 -0.00002 0.00014 2.06170 A4 2.11194 0.00158 0.00000 0.00611 0.00460 2.11654 A5 2.12003 -0.00087 0.00000 -0.00225 -0.00178 2.11825 A6 2.05038 -0.00066 0.00000 -0.00528 -0.00482 2.04555 A7 2.07962 -0.00158 0.00000 -0.00427 -0.00650 2.07312 A8 2.10655 -0.00293 0.00000 0.00305 0.00405 2.11060 A9 2.08967 0.00455 0.00000 0.00341 0.00447 2.09414 A10 2.04101 0.00060 0.00000 -0.00034 -0.00404 2.03697 A11 2.12596 -0.00110 0.00000 -0.00531 -0.00376 2.12220 A12 2.10601 0.00079 0.00000 0.01014 0.01180 2.11780 A13 2.12039 0.00036 0.00000 0.00273 -0.00135 2.11904 A14 2.04767 0.00002 0.00000 -0.00075 0.00095 2.04862 A15 2.11511 -0.00039 0.00000 -0.00175 -0.00003 2.11509 A16 2.11543 -0.00097 0.00000 -0.00353 -0.00693 2.10850 A17 2.05352 0.00073 0.00000 0.00019 0.00126 2.05477 A18 2.11403 0.00026 0.00000 0.00229 0.00331 2.11733 A19 2.24919 0.00143 0.00000 -0.00205 -0.00205 2.24713 A20 2.15241 0.00132 0.00000 -0.00984 -0.01148 2.14093 A21 2.16076 -0.00416 0.00000 -0.00822 -0.00965 2.15111 A22 1.68178 0.00624 0.00000 0.02677 0.02699 1.70878 A23 1.95566 0.00265 0.00000 0.00196 0.00042 1.95608 A24 1.42765 0.00162 0.00000 0.03933 0.03956 1.46722 A25 1.74981 -0.00666 0.00000 0.02215 0.02228 1.77209 A26 2.12691 -0.00008 0.00000 0.00853 0.00850 2.13541 A27 2.14282 0.00029 0.00000 0.01854 0.01851 2.16133 A28 1.96875 -0.00129 0.00000 -0.03293 -0.03297 1.93578 A29 2.08119 0.02205 0.00000 0.07776 0.07776 2.15895 D1 0.00396 -0.00024 0.00000 0.10986 0.10983 0.11379 D2 3.10048 0.00120 0.00000 0.07168 0.07174 -3.11097 D3 3.13843 -0.00026 0.00000 0.03945 0.03947 -3.10528 D4 -0.04824 0.00118 0.00000 0.00128 0.00138 -0.04686 D5 0.00259 -0.00068 0.00000 0.01101 0.01114 0.01373 D6 3.12217 0.00053 0.00000 -0.04337 -0.04300 3.07917 D7 -3.13213 -0.00066 0.00000 0.07893 0.07888 -3.05325 D8 -0.01255 0.00056 0.00000 0.02455 0.02474 0.01220 D9 0.00006 0.00125 0.00000 -0.07884 -0.07864 -0.07858 D10 -3.01130 0.00055 0.00000 -0.09844 -0.09817 -3.10947 D11 -3.09821 -0.00012 0.00000 -0.04220 -0.04214 -3.14034 D12 0.17362 -0.00082 0.00000 -0.06180 -0.06167 0.11196 D13 -0.00990 -0.00131 0.00000 -0.06543 -0.06511 -0.07500 D14 -2.99930 -0.00352 0.00000 -0.09960 -0.09922 -3.09852 D15 3.00274 -0.00118 0.00000 -0.04605 -0.04579 2.95695 D16 0.01334 -0.00339 0.00000 -0.08022 -0.07990 -0.06656 D17 -2.89544 -0.00041 0.00000 0.10602 0.10565 -2.78979 D18 0.05036 -0.00142 0.00000 -0.00258 -0.00245 0.04791 D19 1.91561 -0.00646 0.00000 0.04200 0.04196 1.95757 D20 0.37713 -0.00065 0.00000 0.08689 0.08670 0.46383 D21 -2.96025 -0.00166 0.00000 -0.02172 -0.02140 -2.98165 D22 -1.09500 -0.00671 0.00000 0.02286 0.02301 -1.07199 D23 0.01656 0.00045 0.00000 0.18570 0.18577 0.20233 D24 -3.13164 -0.00045 0.00000 0.22374 0.22397 -2.90767 D25 3.00782 0.00246 0.00000 0.21804 0.21835 -3.05702 D26 -0.14039 0.00156 0.00000 0.25608 0.25655 0.11616 D27 3.06089 0.00103 0.00000 0.07467 0.07456 3.13545 D28 -0.42044 -0.00318 0.00000 0.04691 0.04680 -0.37364 D29 0.07707 -0.00124 0.00000 0.04021 0.04031 0.11738 D30 2.87892 -0.00545 0.00000 0.01244 0.01256 2.89148 D31 -0.01322 0.00058 0.00000 -0.16314 -0.16259 -0.17581 D32 -3.13204 -0.00069 0.00000 -0.10684 -0.10646 3.04468 D33 3.13524 0.00151 0.00000 -0.20265 -0.20225 2.93299 D34 0.01642 0.00024 0.00000 -0.14635 -0.14612 -0.12970 D35 1.86259 0.00090 0.00000 0.05575 0.05575 1.91834 D36 0.97262 0.00188 0.00000 -0.05567 -0.05547 0.91714 D37 -1.17150 0.00110 0.00000 -0.04461 -0.04479 -1.21630 D38 -3.10992 -0.00238 0.00000 -0.05017 -0.05019 3.12308 Item Value Threshold Converged? Maximum Force 0.033775 0.000450 NO RMS Force 0.005765 0.000300 NO Maximum Displacement 0.527709 0.001800 NO RMS Displacement 0.094177 0.001200 NO Predicted change in Energy=-6.274011D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.304346 2.109239 -0.215983 2 6 0 -1.250797 3.000349 0.149245 3 6 0 -2.521274 2.565406 0.712836 4 6 0 -2.802120 1.142996 0.788281 5 6 0 -1.812067 0.245422 0.195652 6 6 0 -0.597212 0.690692 -0.182113 7 1 0 0.660285 2.424348 -0.606713 8 1 0 -1.066189 4.074021 0.106125 9 1 0 -2.104960 -0.792688 0.042894 10 1 0 0.171482 0.005114 -0.540672 11 16 0 -5.274816 1.600717 -0.531761 12 6 0 -3.484933 3.467479 1.044121 13 1 0 -4.289427 3.238543 1.740266 14 1 0 -3.386011 4.530182 0.872871 15 6 0 -3.998875 0.671510 1.261593 16 1 0 -4.223531 -0.386893 1.318029 17 1 0 -4.663348 1.243582 1.902582 18 8 0 -4.798753 2.971572 -0.320749 19 8 0 -6.560239 1.050538 -0.256436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350273 0.000000 3 C 2.446541 1.456339 0.000000 4 C 2.860252 2.502944 1.451831 0.000000 5 C 2.432381 2.811904 2.480480 1.461867 0.000000 6 C 1.448860 2.423116 2.831520 2.451094 1.347904 7 H 1.087417 2.134357 3.447234 3.946659 3.391759 8 H 2.131789 1.090280 2.182039 3.474147 3.901605 9 H 3.424968 3.889478 3.449483 2.188266 1.089400 10 H 2.181554 3.386782 3.921391 3.450101 2.129409 11 S 5.006384 4.314565 3.172009 2.840114 3.789009 12 C 3.680871 2.451607 1.360927 2.436166 3.728275 13 H 4.580732 3.438220 2.152926 2.740378 4.181139 14 H 4.067336 2.724548 2.152609 3.438184 4.614661 15 C 4.230820 3.769980 2.463997 1.370601 2.469800 16 H 4.893248 4.655815 3.461214 2.154438 2.733992 17 H 4.923269 4.219707 2.784096 2.171625 3.469833 18 O 4.577585 3.579066 2.533807 2.925778 4.076623 19 O 6.344972 5.670671 4.421261 3.901723 4.837120 6 7 8 9 10 6 C 0.000000 7 H 2.183380 0.000000 8 H 3.427818 2.492041 0.000000 9 H 2.127052 4.291607 4.976736 0.000000 10 H 1.090628 2.469005 4.301881 2.481779 0.000000 11 S 4.778115 5.992446 4.923076 4.013303 5.675226 12 C 4.189646 4.582161 2.664217 4.588660 5.279101 13 H 4.880527 5.538129 3.709138 4.889150 5.963006 14 H 4.861284 4.795436 2.485469 5.537409 5.927065 15 C 3.695398 5.317027 4.638193 2.686264 4.591744 16 H 4.069620 5.954777 5.597971 2.505790 4.787962 17 H 4.602728 6.002652 4.917133 3.761673 5.556876 18 O 4.782738 5.493844 3.915310 4.643103 5.792363 19 O 5.974337 7.358397 6.281519 4.830796 6.818340 11 12 13 14 15 11 S 0.000000 12 C 3.028512 0.000000 13 H 2.969104 1.088228 0.000000 14 H 3.757970 1.080949 1.799130 0.000000 15 C 2.389053 2.851118 2.627396 3.926329 0.000000 16 H 2.911617 3.934048 3.650536 5.007717 1.083453 17 H 2.535245 2.659198 2.036180 3.673368 1.086121 18 O 1.466426 1.958294 2.139736 2.418643 2.904117 19 O 1.425065 4.121960 3.732395 4.843447 3.001443 16 17 18 19 16 H 0.000000 17 H 1.787062 0.000000 18 O 3.780973 2.819127 0.000000 19 O 3.163123 2.880420 2.607170 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 3.030203 0.258432 -0.535730 2 6 0 2.117284 1.188387 -0.182177 3 6 0 0.867135 0.813143 0.463769 4 6 0 0.565650 -0.596382 0.637433 5 6 0 1.511414 -1.547160 0.055535 6 6 0 2.714842 -1.149467 -0.403207 7 1 0 3.980870 0.530451 -0.988184 8 1 0 2.318150 2.253701 -0.298230 9 1 0 1.193884 -2.586448 -0.020949 10 1 0 3.454075 -1.870345 -0.754405 11 16 0 -1.957602 -0.168520 -0.593982 12 6 0 -0.064363 1.752368 0.783597 13 1 0 -0.839380 1.581286 1.528125 14 1 0 0.044765 2.800841 0.544335 15 6 0 -0.615702 -1.014930 1.192206 16 1 0 -0.855684 -2.063414 1.322439 17 1 0 -1.239642 -0.392649 1.827126 18 8 0 -1.448683 1.202657 -0.487777 19 8 0 -3.238090 -0.675588 -0.227861 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0345850 0.7003892 0.5984833 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 338.4014787393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\TS xylxlene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.002932 -0.000607 0.002466 Ang= 0.44 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) = -0.216696543760E-03 A.U. after 17 cycles NFock= 16 Conv=0.53D-08 -V/T= 1.0000 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 0.003699256 -0.004156540 -0.003498487 2 6 -0.001222804 0.003294508 0.006754636 3 6 0.014100316 -0.008362156 -0.005105094 4 6 0.002430398 -0.002342428 -0.001942569 5 6 -0.008239510 -0.004148616 0.003208762 6 6 0.006600231 0.003237947 -0.007386646 7 1 0.000814157 -0.000505666 0.001383677 8 1 -0.000970722 0.000323626 -0.001674680 9 1 0.001033466 -0.001111299 0.004990434 10 1 0.000413523 0.000392987 -0.000237425 11 16 0.002068769 0.002764010 0.003097365 12 6 -0.014803033 0.011970426 0.011231666 13 1 -0.001137986 0.000682732 0.000899781 14 1 -0.000183631 0.001454583 -0.003769945 15 6 -0.005136957 -0.000762579 -0.004305750 16 1 -0.000044155 0.001129284 -0.002307526 17 1 0.002379579 -0.000809327 0.001350983 18 8 -0.000937784 -0.002216461 -0.003522054 19 8 -0.000863116 -0.000835031 0.000832872 ------------------------------------------------------------------- Cartesian Forces: Max 0.014803033 RMS 0.004699819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022523368 RMS 0.003389478 Search for a saddle point. Step number 15 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.37941 0.00475 0.00598 0.01201 0.01270 Eigenvalues --- 0.01547 0.02145 0.02236 0.02321 0.02508 Eigenvalues --- 0.02724 0.02930 0.03009 0.03357 0.04122 Eigenvalues --- 0.06671 0.07233 0.07950 0.08468 0.09691 Eigenvalues --- 0.10892 0.11058 0.11364 0.11826 0.12436 Eigenvalues --- 0.13852 0.14676 0.15441 0.16107 0.17163 Eigenvalues --- 0.19462 0.23503 0.24108 0.25154 0.25256 Eigenvalues --- 0.26295 0.26431 0.26547 0.27726 0.28131 Eigenvalues --- 0.32308 0.38624 0.43774 0.45966 0.50419 Eigenvalues --- 0.52841 0.53816 0.55222 0.66585 0.73245 Eigenvalues --- 1.21505 Eigenvectors required to have negative eigenvalues: R17 A29 R13 A22 D22 1 0.61015 0.48970 -0.28180 0.18032 -0.17935 D28 R9 D30 D21 A25 1 0.16739 -0.15565 0.14936 -0.13278 -0.13201 RFO step: Lambda0=2.671972216D-04 Lambda=-5.55514000D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05908973 RMS(Int)= 0.00199830 Iteration 2 RMS(Cart)= 0.00257749 RMS(Int)= 0.00042672 Iteration 3 RMS(Cart)= 0.00000414 RMS(Int)= 0.00042671 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55165 0.00731 0.00000 0.00959 0.00994 2.56158 R2 2.73795 -0.00020 0.00000 -0.00307 -0.00293 2.73501 R3 2.05492 0.00008 0.00000 0.00011 0.00011 2.05503 R4 2.75208 0.00143 0.00000 0.00207 0.00229 2.75437 R5 2.06033 0.00022 0.00000 0.00016 0.00016 2.06049 R6 2.74356 0.00434 0.00000 0.01281 0.01267 2.75624 R7 2.57178 0.02252 0.00000 0.02636 0.02636 2.59814 R8 2.76253 -0.00012 0.00000 -0.00103 -0.00138 2.76115 R9 2.59006 0.00078 0.00000 -0.00091 -0.00091 2.58915 R10 2.54717 0.00899 0.00000 0.01485 0.01465 2.56181 R11 2.05867 0.00008 0.00000 -0.00108 -0.00108 2.05759 R12 2.06099 0.00012 0.00000 -0.00111 -0.00111 2.05988 R13 2.77114 -0.00276 0.00000 -0.02075 -0.02075 2.75039 R14 2.69298 0.00126 0.00000 0.00271 0.00271 2.69570 R15 2.05645 0.00127 0.00000 -0.00786 -0.00786 2.04859 R16 2.04270 0.00201 0.00000 0.00569 0.00569 2.04838 R17 3.70064 -0.00039 0.00000 0.17428 0.17428 3.87492 R18 2.04743 -0.00121 0.00000 -0.00356 -0.00356 2.04387 R19 2.05247 -0.00108 0.00000 -0.00374 -0.00374 2.04873 A1 2.09224 0.00035 0.00000 0.00542 0.00485 2.09710 A2 2.12673 0.00041 0.00000 0.00032 0.00010 2.12683 A3 2.06170 -0.00069 0.00000 -0.00257 -0.00279 2.05892 A4 2.11654 0.00088 0.00000 0.00626 0.00570 2.12224 A5 2.11825 -0.00006 0.00000 -0.00083 -0.00119 2.11706 A6 2.04555 -0.00073 0.00000 -0.00161 -0.00197 2.04358 A7 2.07312 -0.00195 0.00000 -0.00835 -0.00901 2.06411 A8 2.11060 0.00112 0.00000 -0.00765 -0.00736 2.10324 A9 2.09414 0.00074 0.00000 0.01468 0.01498 2.10912 A10 2.03697 0.00277 0.00000 0.01395 0.01272 2.04969 A11 2.12220 -0.00032 0.00000 -0.00096 -0.00034 2.12185 A12 2.11780 -0.00256 0.00000 -0.01362 -0.01300 2.10480 A13 2.11904 -0.00079 0.00000 0.00304 0.00157 2.12061 A14 2.04862 -0.00044 0.00000 -0.00523 -0.00474 2.04388 A15 2.11509 0.00124 0.00000 0.00312 0.00361 2.11870 A16 2.10850 -0.00086 0.00000 0.00105 -0.00022 2.10828 A17 2.05477 -0.00008 0.00000 -0.00051 -0.00055 2.05422 A18 2.11733 0.00103 0.00000 0.00317 0.00314 2.12047 A19 2.24713 0.00052 0.00000 0.00200 0.00200 2.24913 A20 2.14093 0.00236 0.00000 0.02388 0.02280 2.16374 A21 2.15111 -0.00186 0.00000 -0.02653 -0.02805 2.12306 A22 1.70878 -0.00280 0.00000 -0.01933 -0.01963 1.68915 A23 1.95608 0.00019 0.00000 0.02598 0.02479 1.98087 A24 1.46722 -0.00152 0.00000 -0.02162 -0.02121 1.44600 A25 1.77209 0.00249 0.00000 -0.03457 -0.03547 1.73662 A26 2.13541 -0.00028 0.00000 -0.00704 -0.00709 2.12832 A27 2.16133 -0.00088 0.00000 -0.00962 -0.00967 2.15166 A28 1.93578 0.00097 0.00000 0.01218 0.01213 1.94792 A29 2.15895 -0.00965 0.00000 -0.02701 -0.02701 2.13194 D1 0.11379 -0.00075 0.00000 -0.05562 -0.05570 0.05809 D2 -3.11097 0.00052 0.00000 0.00023 0.00027 -3.11070 D3 -3.10528 0.00026 0.00000 -0.00684 -0.00696 -3.11225 D4 -0.04686 0.00154 0.00000 0.04901 0.04900 0.00214 D5 0.01373 -0.00015 0.00000 -0.00905 -0.00922 0.00451 D6 3.07917 0.00116 0.00000 0.04576 0.04554 3.12470 D7 -3.05325 -0.00117 0.00000 -0.05614 -0.05619 -3.10944 D8 0.01220 0.00014 0.00000 -0.00134 -0.00144 0.01076 D9 -0.07858 0.00009 0.00000 0.03451 0.03469 -0.04389 D10 -3.10947 0.00101 0.00000 0.04719 0.04722 -3.06225 D11 -3.14034 -0.00117 0.00000 -0.01912 -0.01903 3.12381 D12 0.11196 -0.00024 0.00000 -0.00644 -0.00650 0.10545 D13 -0.07500 0.00116 0.00000 0.04603 0.04613 -0.02887 D14 -3.09852 0.00246 0.00000 0.05279 0.05283 -3.04569 D15 2.95695 0.00026 0.00000 0.03203 0.03210 2.98906 D16 -0.06656 0.00157 0.00000 0.03879 0.03880 -0.02776 D17 -2.78979 0.00035 0.00000 -0.04781 -0.04812 -2.83791 D18 0.04791 0.00333 0.00000 0.05529 0.05498 0.10289 D19 1.95757 0.00367 0.00000 -0.01249 -0.01202 1.94555 D20 0.46383 0.00146 0.00000 -0.03351 -0.03371 0.43012 D21 -2.98165 0.00444 0.00000 0.06960 0.06938 -2.91227 D22 -1.07199 0.00478 0.00000 0.00182 0.00239 -1.06960 D23 0.20233 -0.00217 0.00000 -0.11134 -0.11146 0.09087 D24 -2.90767 -0.00251 0.00000 -0.14497 -0.14507 -3.05274 D25 -3.05702 -0.00331 0.00000 -0.11717 -0.11719 3.10897 D26 0.11616 -0.00366 0.00000 -0.15080 -0.15081 -0.03465 D27 3.13545 -0.00226 0.00000 -0.06590 -0.06589 3.06955 D28 -0.37364 -0.00275 0.00000 -0.07923 -0.07921 -0.45285 D29 0.11738 -0.00126 0.00000 -0.06073 -0.06074 0.05663 D30 2.89148 -0.00175 0.00000 -0.07406 -0.07406 2.81742 D31 -0.17581 0.00188 0.00000 0.09556 0.09539 -0.08043 D32 3.04468 0.00057 0.00000 0.03893 0.03870 3.08338 D33 2.93299 0.00221 0.00000 0.13031 0.13029 3.06328 D34 -0.12970 0.00090 0.00000 0.07369 0.07360 -0.05610 D35 1.91834 -0.00149 0.00000 -0.07890 -0.07890 1.83944 D36 0.91714 0.00273 0.00000 0.05774 0.05753 0.97468 D37 -1.21630 0.00040 0.00000 0.03507 0.03514 -1.18116 D38 3.12308 0.00055 0.00000 0.01130 0.01144 3.13451 Item Value Threshold Converged? Maximum Force 0.022523 0.000450 NO RMS Force 0.003389 0.000300 NO Maximum Displacement 0.298646 0.001800 NO RMS Displacement 0.059274 0.001200 NO Predicted change in Energy=-3.212921D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.309091 2.110614 -0.243361 2 6 0 -1.239440 3.000973 0.179929 3 6 0 -2.511428 2.566481 0.743595 4 6 0 -2.791927 1.136056 0.794001 5 6 0 -1.786782 0.232849 0.238277 6 6 0 -0.592307 0.691692 -0.209483 7 1 0 0.652070 2.429495 -0.639696 8 1 0 -1.056846 4.075044 0.135991 9 1 0 -2.037735 -0.826005 0.200930 10 1 0 0.178154 0.012392 -0.574350 11 16 0 -5.320917 1.609468 -0.524749 12 6 0 -3.476407 3.486306 1.079791 13 1 0 -4.312290 3.274701 1.736849 14 1 0 -3.361836 4.539810 0.851832 15 6 0 -4.007849 0.657533 1.206034 16 1 0 -4.244995 -0.397483 1.183798 17 1 0 -4.664678 1.200324 1.876344 18 8 0 -4.822405 2.968982 -0.378048 19 8 0 -6.600421 1.082898 -0.177618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355531 0.000000 3 C 2.456050 1.457551 0.000000 4 C 2.861879 2.503040 1.458539 0.000000 5 C 2.437528 2.822321 2.495254 1.461139 0.000000 6 C 1.447307 2.429650 2.847141 2.458203 1.355654 7 H 1.087473 2.139202 3.455428 3.948365 3.397659 8 H 2.135891 1.090367 2.181915 3.475792 3.912253 9 H 3.436471 3.909409 3.468117 2.184084 1.088828 10 H 2.179334 3.392658 3.936267 3.457800 2.137741 11 S 5.044673 4.369360 3.227662 2.891196 3.868772 12 C 3.697992 2.459536 1.374878 2.464520 3.761377 13 H 4.615401 3.455623 2.175140 2.788237 4.228093 14 H 4.052122 2.706295 2.151496 3.451620 4.626787 15 C 4.230011 3.769441 2.469252 1.370118 2.459684 16 H 4.880437 4.646570 3.461808 2.148277 2.708162 17 H 4.928784 4.225212 2.790339 2.163977 3.449863 18 O 4.596188 3.626293 2.600136 2.975930 4.132951 19 O 6.375057 5.704995 4.446292 3.930839 4.905779 6 7 8 9 10 6 C 0.000000 7 H 2.180256 0.000000 8 H 3.432523 2.495980 0.000000 9 H 2.135675 4.305808 4.998664 0.000000 10 H 1.090040 2.463991 4.305223 2.492817 0.000000 11 S 4.827158 6.030111 4.969703 4.151797 5.726508 12 C 4.217834 4.595412 2.663014 4.630140 5.306607 13 H 4.929342 5.568412 3.714999 4.934413 6.012353 14 H 4.858466 4.773838 2.457929 5.564970 5.921405 15 C 3.697402 5.316146 4.640344 2.663168 4.594409 16 H 4.058283 5.941227 5.591573 2.453906 4.777377 17 H 4.603649 6.009087 4.930446 3.716698 5.556087 18 O 4.807098 5.507213 3.958162 4.742523 5.812534 19 O 6.020921 7.390904 6.307338 4.960374 6.874042 11 12 13 14 15 11 S 0.000000 12 C 3.082091 0.000000 13 H 2.984150 1.084068 0.000000 14 H 3.784162 1.083957 1.813042 0.000000 15 C 2.371906 2.881028 2.687753 3.951565 0.000000 16 H 2.846856 3.960475 3.714206 5.026633 1.081569 17 H 2.522557 2.696701 2.108714 3.728162 1.084141 18 O 1.455443 2.050520 2.196923 2.472523 2.918152 19 O 1.426501 4.137259 3.701989 4.847519 2.969319 16 17 18 19 16 H 0.000000 17 H 1.791295 0.000000 18 O 3.755775 2.869723 0.000000 19 O 3.097259 2.824827 2.599773 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 3.033579 0.273811 -0.559368 2 6 0 2.133768 1.198771 -0.144336 3 6 0 0.882602 0.813274 0.496312 4 6 0 0.587065 -0.608244 0.635159 5 6 0 1.555602 -1.554121 0.085452 6 6 0 2.734741 -1.137055 -0.437506 7 1 0 3.980195 0.557247 -1.013439 8 1 0 2.327416 2.266242 -0.253454 9 1 0 1.290275 -2.609695 0.115628 10 1 0 3.479993 -1.845854 -0.798601 11 16 0 -1.991548 -0.168307 -0.596192 12 6 0 -0.055276 1.763560 0.824383 13 1 0 -0.863947 1.599183 1.527401 14 1 0 0.062063 2.801765 0.535725 15 6 0 -0.615313 -1.046536 1.124456 16 1 0 -0.866136 -2.097680 1.168903 17 1 0 -1.235277 -0.459563 1.792640 18 8 0 -1.470415 1.189638 -0.544058 19 8 0 -3.260888 -0.657074 -0.166323 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0243647 0.6881772 0.5887197 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2049246702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\TS xylxlene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003254 -0.001322 -0.001254 Ang= -0.43 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) = -0.334702103805E-02 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000906273 0.000845654 -0.000178483 2 6 0.001000232 -0.000854741 0.000649014 3 6 -0.001828937 0.001525435 0.000512195 4 6 0.000361794 0.000984083 -0.001274591 5 6 0.001268358 0.000530568 -0.000244894 6 6 -0.001692182 -0.000542547 -0.000565120 7 1 0.000187350 0.000004555 0.000419097 8 1 -0.000057770 0.000032053 -0.000202253 9 1 0.000745165 -0.000287804 0.001758363 10 1 -0.000160738 0.000036139 -0.000348166 11 16 0.000733119 0.000355968 0.000279521 12 6 0.002959122 -0.001424755 0.000798023 13 1 -0.000218571 -0.000187291 -0.000584075 14 1 -0.000646884 -0.000006819 -0.000424726 15 6 -0.002021318 0.000302509 -0.001244578 16 1 -0.000320848 -0.000182434 -0.000507185 17 1 0.000479080 -0.000208887 0.000926128 18 8 0.000369909 -0.000611359 -0.000083788 19 8 -0.000250610 -0.000310329 0.000315517 ------------------------------------------------------------------- Cartesian Forces: Max 0.002959122 RMS 0.000870125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003455817 RMS 0.000835876 Search for a saddle point. Step number 16 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 10 11 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.37778 0.00202 0.00878 0.01145 0.01201 Eigenvalues --- 0.01532 0.02068 0.02196 0.02316 0.02574 Eigenvalues --- 0.02721 0.02994 0.03010 0.03324 0.04080 Eigenvalues --- 0.06636 0.07197 0.07864 0.08497 0.09713 Eigenvalues --- 0.10932 0.11083 0.11377 0.11812 0.12442 Eigenvalues --- 0.13799 0.14672 0.15457 0.16135 0.17148 Eigenvalues --- 0.19467 0.23531 0.24119 0.25156 0.25277 Eigenvalues --- 0.26298 0.26451 0.26551 0.27728 0.28141 Eigenvalues --- 0.32485 0.38767 0.43850 0.45983 0.50499 Eigenvalues --- 0.52914 0.53858 0.55258 0.66732 0.73259 Eigenvalues --- 1.21328 Eigenvectors required to have negative eigenvalues: R17 A29 R13 D22 A22 1 0.60124 0.48858 -0.28152 -0.18010 0.17960 D28 D30 R9 D21 D19 1 0.17746 0.16117 -0.15548 -0.13842 -0.13370 RFO step: Lambda0=4.426870756D-05 Lambda=-1.56051452D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08987433 RMS(Int)= 0.00418415 Iteration 2 RMS(Cart)= 0.00601768 RMS(Int)= 0.00079207 Iteration 3 RMS(Cart)= 0.00001860 RMS(Int)= 0.00079187 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00079187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56158 -0.00100 0.00000 -0.01534 -0.01454 2.54704 R2 2.73501 0.00037 0.00000 0.00877 0.00926 2.74428 R3 2.05503 0.00001 0.00000 0.00111 0.00111 2.05614 R4 2.75437 -0.00027 0.00000 0.01212 0.01246 2.76683 R5 2.06049 0.00003 0.00000 0.00134 0.00134 2.06184 R6 2.75624 -0.00078 0.00000 0.00892 0.00844 2.76468 R7 2.59814 -0.00346 0.00000 -0.04543 -0.04543 2.55271 R8 2.76115 -0.00010 0.00000 0.00775 0.00695 2.76810 R9 2.58915 0.00144 0.00000 0.00271 0.00271 2.59186 R10 2.56181 -0.00125 0.00000 -0.01586 -0.01616 2.54565 R11 2.05759 0.00005 0.00000 0.00272 0.00272 2.06031 R12 2.05988 -0.00002 0.00000 0.00064 0.00064 2.06052 R13 2.75039 -0.00027 0.00000 -0.01443 -0.01443 2.73596 R14 2.69570 0.00042 0.00000 0.00275 0.00275 2.69845 R15 2.04859 -0.00015 0.00000 0.00172 0.00172 2.05031 R16 2.04838 0.00001 0.00000 -0.00181 -0.00181 2.04657 R17 3.87492 -0.00078 0.00000 0.13771 0.13771 4.01263 R18 2.04387 0.00026 0.00000 0.00812 0.00812 2.05198 R19 2.04873 0.00018 0.00000 0.00739 0.00739 2.05612 A1 2.09710 0.00004 0.00000 0.00123 0.00021 2.09731 A2 2.12683 -0.00004 0.00000 0.00248 0.00256 2.12939 A3 2.05892 0.00001 0.00000 -0.00262 -0.00254 2.05638 A4 2.12224 -0.00029 0.00000 0.00603 0.00504 2.12728 A5 2.11706 0.00012 0.00000 0.00159 0.00195 2.11901 A6 2.04358 0.00017 0.00000 -0.00705 -0.00669 2.03689 A7 2.06411 0.00031 0.00000 -0.00480 -0.00702 2.05709 A8 2.10324 0.00152 0.00000 -0.00203 -0.00089 2.10235 A9 2.10912 -0.00188 0.00000 0.00592 0.00698 2.11610 A10 2.04969 -0.00005 0.00000 -0.00089 -0.00431 2.04538 A11 2.12185 -0.00042 0.00000 0.01039 0.01206 2.13392 A12 2.10480 0.00047 0.00000 -0.00773 -0.00612 2.09868 A13 2.12061 -0.00011 0.00000 0.00976 0.00642 2.12703 A14 2.04388 0.00006 0.00000 -0.00735 -0.00590 2.03798 A15 2.11870 0.00005 0.00000 -0.00247 -0.00102 2.11768 A16 2.10828 0.00016 0.00000 0.00210 -0.00002 2.10826 A17 2.05422 -0.00007 0.00000 -0.00401 -0.00328 2.05094 A18 2.12047 -0.00008 0.00000 0.00265 0.00338 2.12385 A19 2.24913 0.00029 0.00000 0.00998 0.00998 2.25911 A20 2.16374 -0.00041 0.00000 -0.00472 -0.00580 2.15794 A21 2.12306 0.00089 0.00000 0.03611 0.03544 2.15850 A22 1.68915 -0.00308 0.00000 -0.01734 -0.01718 1.67197 A23 1.98087 -0.00019 0.00000 -0.01881 -0.01969 1.96118 A24 1.44600 0.00019 0.00000 -0.04352 -0.04370 1.40231 A25 1.73662 0.00150 0.00000 -0.01087 -0.01050 1.72612 A26 2.12832 0.00019 0.00000 -0.00448 -0.00471 2.12361 A27 2.15166 -0.00037 0.00000 -0.01206 -0.01229 2.13937 A28 1.94792 0.00005 0.00000 0.00470 0.00445 1.95237 A29 2.13194 -0.00250 0.00000 -0.02158 -0.02158 2.11036 D1 0.05809 -0.00025 0.00000 -0.07302 -0.07300 -0.01490 D2 -3.11070 0.00004 0.00000 -0.04737 -0.04752 3.12496 D3 -3.11225 0.00005 0.00000 -0.02785 -0.02763 -3.13987 D4 0.00214 0.00035 0.00000 -0.00220 -0.00215 -0.00001 D5 0.00451 -0.00006 0.00000 0.01932 0.01959 0.02410 D6 3.12470 0.00023 0.00000 0.05805 0.05818 -3.10030 D7 -3.10944 -0.00036 0.00000 -0.02420 -0.02399 -3.13343 D8 0.01076 -0.00006 0.00000 0.01453 0.01460 0.02536 D9 -0.04389 0.00003 0.00000 -0.00184 -0.00208 -0.04597 D10 -3.06225 0.00056 0.00000 0.00607 0.00565 -3.05660 D11 3.12381 -0.00026 0.00000 -0.02657 -0.02654 3.09727 D12 0.10545 0.00028 0.00000 -0.01866 -0.01880 0.08665 D13 -0.02887 0.00049 0.00000 0.12382 0.12341 0.09454 D14 -3.04569 0.00046 0.00000 0.10839 0.10800 -2.93768 D15 2.98906 0.00020 0.00000 0.11529 0.11502 3.10408 D16 -0.02776 0.00018 0.00000 0.09986 0.09962 0.07185 D17 -2.83791 -0.00082 0.00000 -0.09436 -0.09438 -2.93230 D18 0.10289 0.00103 0.00000 -0.01570 -0.01558 0.08731 D19 1.94555 0.00103 0.00000 -0.02988 -0.03014 1.91541 D20 0.43012 -0.00044 0.00000 -0.08546 -0.08537 0.34475 D21 -2.91227 0.00141 0.00000 -0.00680 -0.00656 -2.91883 D22 -1.06960 0.00142 0.00000 -0.02098 -0.02113 -1.09073 D23 0.09087 -0.00081 0.00000 -0.18014 -0.18023 -0.08936 D24 -3.05274 -0.00103 0.00000 -0.21186 -0.21176 3.01868 D25 3.10897 -0.00086 0.00000 -0.16350 -0.16379 2.94519 D26 -0.03465 -0.00108 0.00000 -0.19523 -0.19531 -0.22996 D27 3.06955 -0.00049 0.00000 -0.02744 -0.02768 3.04187 D28 -0.45285 -0.00090 0.00000 -0.06576 -0.06592 -0.51877 D29 0.05663 -0.00048 0.00000 -0.04389 -0.04373 0.01291 D30 2.81742 -0.00088 0.00000 -0.08221 -0.08197 2.73545 D31 -0.08043 0.00061 0.00000 0.11046 0.11062 0.03019 D32 3.08338 0.00030 0.00000 0.07033 0.07048 -3.12932 D33 3.06328 0.00084 0.00000 0.14354 0.14358 -3.07633 D34 -0.05610 0.00053 0.00000 0.10341 0.10344 0.04734 D35 1.83944 -0.00057 0.00000 0.11195 0.11195 1.95139 D36 0.97468 -0.00034 0.00000 -0.06246 -0.06214 0.91254 D37 -1.18116 -0.00016 0.00000 -0.05635 -0.05655 -1.23771 D38 3.13451 0.00010 0.00000 -0.03235 -0.03247 3.10204 Item Value Threshold Converged? Maximum Force 0.003456 0.000450 NO RMS Force 0.000836 0.000300 NO Maximum Displacement 0.502484 0.001800 NO RMS Displacement 0.090758 0.001200 NO Predicted change in Energy=-1.020375D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.355558 2.111359 -0.323678 2 6 0 -1.249158 2.999459 0.155302 3 6 0 -2.506445 2.574572 0.773701 4 6 0 -2.801635 1.142071 0.808134 5 6 0 -1.758553 0.231985 0.329167 6 6 0 -0.615169 0.686356 -0.219379 7 1 0 0.580055 2.424868 -0.782174 8 1 0 -1.067759 4.074003 0.101480 9 1 0 -1.936556 -0.834809 0.466834 10 1 0 0.154455 0.006091 -0.585233 11 16 0 -5.284171 1.641470 -0.546195 12 6 0 -3.424960 3.488585 1.155367 13 1 0 -4.280497 3.255998 1.780774 14 1 0 -3.331348 4.550298 0.963305 15 6 0 -4.039444 0.657500 1.146027 16 1 0 -4.274867 -0.400519 1.080688 17 1 0 -4.706609 1.179620 1.828774 18 8 0 -4.844695 3.006693 -0.348269 19 8 0 -6.564217 1.056529 -0.304560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347837 0.000000 3 C 2.458683 1.464144 0.000000 4 C 2.864230 2.507242 1.463004 0.000000 5 C 2.434471 2.819330 2.498933 1.464816 0.000000 6 C 1.452209 2.427504 2.851051 2.458474 1.347101 7 H 1.088061 2.134253 3.459717 3.951009 3.393066 8 H 2.130719 1.091077 2.184031 3.478780 3.910261 9 H 3.435749 3.907836 3.470276 2.184697 1.090269 10 H 2.181897 3.388033 3.940074 3.459825 2.132311 11 S 4.955960 4.314808 3.213809 2.871688 3.896523 12 C 3.674990 2.444072 1.350836 2.452597 3.750328 13 H 4.598268 3.449201 2.150767 2.757127 4.196668 14 H 4.057103 2.719097 2.149398 3.452635 4.639359 15 C 4.224305 3.775182 2.482715 1.371551 2.459835 16 H 4.862382 4.644470 3.474583 2.150414 2.701237 17 H 4.942958 4.250446 2.810657 2.161490 3.440621 18 O 4.577618 3.630637 2.629251 2.998029 4.205021 19 O 6.297657 5.677702 4.464596 3.924593 4.916898 6 7 8 9 10 6 C 0.000000 7 H 2.183512 0.000000 8 H 3.432775 2.493147 0.000000 9 H 2.128590 4.303353 4.998473 0.000000 10 H 1.090380 2.463818 4.302707 2.487224 0.000000 11 S 4.776886 5.921026 4.910686 4.285407 5.679317 12 C 4.199683 4.574462 2.647600 4.623976 5.288635 13 H 4.902888 5.557378 3.716295 4.894405 5.985706 14 H 4.868925 4.781551 2.468489 5.584918 5.932842 15 C 3.686574 5.308608 4.646986 2.666538 4.583708 16 H 4.032971 5.918051 5.591578 2.456241 4.749685 17 H 4.601969 6.026318 4.960063 3.685919 5.552886 18 O 4.825917 5.473089 3.950528 4.886594 5.835346 19 O 5.961162 7.289793 6.283396 5.058404 6.806082 11 12 13 14 15 11 S 0.000000 12 C 3.124710 0.000000 13 H 3.004804 1.084977 0.000000 14 H 3.814891 1.082999 1.801209 0.000000 15 C 2.319732 2.897019 2.685740 3.960892 0.000000 16 H 2.799136 3.981589 3.722938 5.041290 1.085863 17 H 2.487441 2.725329 2.120193 3.741904 1.088054 18 O 1.447808 2.123391 2.216595 2.528470 2.898285 19 O 1.427956 4.230983 3.794951 4.925987 2.939032 16 17 18 19 16 H 0.000000 17 H 1.800799 0.000000 18 O 3.738411 2.845484 0.000000 19 O 3.046806 2.831427 2.600347 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.971693 0.266181 -0.659033 2 6 0 2.113369 1.193363 -0.189695 3 6 0 0.887174 0.823365 0.519717 4 6 0 0.580956 -0.600439 0.658981 5 6 0 1.588337 -1.551447 0.183109 6 6 0 2.704819 -1.146274 -0.452489 7 1 0 3.884233 0.538954 -1.185095 8 1 0 2.301597 2.260159 -0.319939 9 1 0 1.408069 -2.605373 0.396253 10 1 0 3.447352 -1.857484 -0.815469 11 16 0 -1.965915 -0.154381 -0.590450 12 6 0 -0.001008 1.770712 0.891770 13 1 0 -0.823887 1.587999 1.574897 14 1 0 0.092027 2.817272 0.629200 15 6 0 -0.641393 -1.047572 1.091516 16 1 0 -0.889804 -2.104556 1.104829 17 1 0 -1.266087 -0.475912 1.774761 18 8 0 -1.503784 1.214811 -0.501581 19 8 0 -3.236534 -0.707097 -0.245356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9781064 0.6950426 0.5945418 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2229164541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\TS xylxlene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000116 -0.001215 -0.000495 Ang= -0.15 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) = -0.281851400075E-02 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003486280 -0.004264310 -0.001791043 2 6 -0.003769045 0.003320959 0.001375687 3 6 0.011528068 -0.009837741 -0.005490443 4 6 0.001588096 -0.003020702 0.001248058 5 6 -0.006668600 -0.002428806 0.002513497 6 6 0.006312733 0.003203479 -0.002108280 7 1 0.000016498 -0.000175597 -0.000116433 8 1 -0.000098852 0.000078079 0.000130383 9 1 -0.000991726 0.000041571 -0.001412311 10 1 0.000289092 0.000092296 0.000173036 11 16 -0.004260852 -0.000568237 -0.004715945 12 6 -0.012299912 0.010993066 0.007251002 13 1 -0.000731753 0.000405415 0.000353609 14 1 0.001108003 0.000269445 -0.000488470 15 6 0.003614677 0.000468177 0.003881770 16 1 0.000050839 0.001429314 0.000007676 17 1 -0.000004795 -0.000608709 -0.000764044 18 8 -0.000077485 0.000272843 -0.000545094 19 8 0.000908733 0.000329458 0.000497344 ------------------------------------------------------------------- Cartesian Forces: Max 0.012299912 RMS 0.003858985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019022163 RMS 0.003179779 Search for a saddle point. Step number 17 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.37526 0.00428 0.00665 0.01053 0.01294 Eigenvalues --- 0.01495 0.02058 0.02232 0.02327 0.02656 Eigenvalues --- 0.02721 0.02980 0.03007 0.03315 0.04061 Eigenvalues --- 0.06652 0.07121 0.07829 0.08583 0.09803 Eigenvalues --- 0.10932 0.11084 0.11376 0.11785 0.12458 Eigenvalues --- 0.13746 0.14674 0.15464 0.16166 0.17166 Eigenvalues --- 0.19815 0.23568 0.24143 0.25163 0.25415 Eigenvalues --- 0.26302 0.26494 0.26573 0.27729 0.28143 Eigenvalues --- 0.33661 0.40020 0.44275 0.45994 0.50481 Eigenvalues --- 0.52898 0.53945 0.55181 0.67029 0.73341 Eigenvalues --- 1.21048 Eigenvectors required to have negative eigenvalues: R17 A29 R13 A22 D22 1 0.62364 0.48638 -0.28266 0.17592 -0.16648 D28 R9 D21 D30 D19 1 0.16467 -0.15488 -0.13978 0.13592 -0.11813 RFO step: Lambda0=5.264002277D-04 Lambda=-2.25399455D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03300507 RMS(Int)= 0.00046800 Iteration 2 RMS(Cart)= 0.00065038 RMS(Int)= 0.00009257 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00009257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54704 0.00555 0.00000 0.01335 0.01343 2.56047 R2 2.74428 -0.00115 0.00000 -0.00837 -0.00831 2.73597 R3 2.05614 0.00001 0.00000 -0.00078 -0.00078 2.05536 R4 2.76683 0.00030 0.00000 -0.01093 -0.01091 2.75592 R5 2.06184 0.00005 0.00000 -0.00099 -0.00099 2.06085 R6 2.76468 0.00119 0.00000 -0.00447 -0.00452 2.76015 R7 2.55271 0.01902 0.00000 0.04562 0.04562 2.59833 R8 2.76810 -0.00072 0.00000 -0.00708 -0.00716 2.76094 R9 2.59186 -0.00299 0.00000 -0.00182 -0.00182 2.59004 R10 2.54565 0.00671 0.00000 0.01489 0.01487 2.56052 R11 2.06031 -0.00006 0.00000 -0.00183 -0.00183 2.05848 R12 2.06052 0.00009 0.00000 -0.00062 -0.00062 2.05990 R13 2.73596 0.00182 0.00000 0.01366 0.01366 2.74962 R14 2.69845 -0.00087 0.00000 -0.00315 -0.00315 2.69529 R15 2.05031 0.00069 0.00000 -0.00237 -0.00237 2.04794 R16 2.04657 0.00045 0.00000 -0.00045 -0.00045 2.04612 R17 4.01263 0.00566 0.00000 -0.07573 -0.07573 3.93690 R18 2.05198 -0.00140 0.00000 -0.00614 -0.00614 2.04585 R19 2.05612 -0.00077 0.00000 -0.00617 -0.00617 2.04996 A1 2.09731 -0.00020 0.00000 0.00038 0.00028 2.09758 A2 2.12939 0.00030 0.00000 -0.00213 -0.00210 2.12729 A3 2.05638 -0.00009 0.00000 0.00188 0.00192 2.05830 A4 2.12728 0.00044 0.00000 -0.00376 -0.00390 2.12338 A5 2.11901 -0.00006 0.00000 -0.00124 -0.00117 2.11785 A6 2.03689 -0.00038 0.00000 0.00500 0.00506 2.04195 A7 2.05709 -0.00056 0.00000 0.00660 0.00632 2.06341 A8 2.10235 -0.00211 0.00000 -0.00107 -0.00093 2.10142 A9 2.11610 0.00277 0.00000 -0.00452 -0.00440 2.11169 A10 2.04538 0.00153 0.00000 0.00392 0.00354 2.04892 A11 2.13392 -0.00133 0.00000 -0.01001 -0.00982 2.12410 A12 2.09868 -0.00014 0.00000 0.00561 0.00578 2.10446 A13 2.12703 -0.00044 0.00000 -0.00316 -0.00349 2.12354 A14 2.03798 -0.00008 0.00000 0.00251 0.00267 2.04065 A15 2.11768 0.00050 0.00000 0.00082 0.00098 2.11866 A16 2.10826 -0.00064 0.00000 0.00062 0.00042 2.10867 A17 2.05094 0.00013 0.00000 0.00206 0.00214 2.05308 A18 2.12385 0.00051 0.00000 -0.00252 -0.00244 2.12141 A19 2.25911 -0.00037 0.00000 -0.00216 -0.00216 2.25695 A20 2.15794 0.00152 0.00000 0.00052 0.00040 2.15834 A21 2.15850 -0.00214 0.00000 -0.02405 -0.02409 2.13441 A22 1.67197 0.00742 0.00000 0.00626 0.00624 1.67821 A23 1.96118 0.00038 0.00000 0.02179 0.02179 1.98297 A24 1.40231 0.00019 0.00000 0.02127 0.02126 1.42357 A25 1.72612 -0.00590 0.00000 -0.00805 -0.00809 1.71802 A26 2.12361 0.00002 0.00000 0.00220 0.00217 2.12578 A27 2.13937 0.00066 0.00000 0.00945 0.00942 2.14879 A28 1.95237 -0.00046 0.00000 -0.00681 -0.00685 1.94552 A29 2.11036 0.01298 0.00000 0.01963 0.01963 2.12999 D1 -0.01490 0.00003 0.00000 0.02247 0.02247 0.00757 D2 3.12496 0.00031 0.00000 0.01937 0.01933 -3.13889 D3 -3.13987 -0.00027 0.00000 0.01282 0.01287 -3.12700 D4 -0.00001 0.00001 0.00000 0.00973 0.00973 0.00972 D5 0.02410 -0.00041 0.00000 -0.01476 -0.01469 0.00941 D6 -3.10030 -0.00028 0.00000 -0.02495 -0.02493 -3.12523 D7 -3.13343 -0.00012 0.00000 -0.00555 -0.00550 -3.13893 D8 0.02536 0.00001 0.00000 -0.01574 -0.01574 0.00962 D9 -0.04597 0.00104 0.00000 0.00991 0.00985 -0.03612 D10 -3.05660 -0.00004 0.00000 0.00158 0.00147 -3.05513 D11 3.09727 0.00077 0.00000 0.01287 0.01287 3.11014 D12 0.08665 -0.00031 0.00000 0.00454 0.00449 0.09113 D13 0.09454 -0.00159 0.00000 -0.04766 -0.04777 0.04677 D14 -2.93768 -0.00223 0.00000 -0.04302 -0.04313 -2.98082 D15 3.10408 -0.00089 0.00000 -0.03899 -0.03906 3.06502 D16 0.07185 -0.00153 0.00000 -0.03435 -0.03442 0.03744 D17 -2.93230 0.00034 0.00000 0.03730 0.03729 -2.89501 D18 0.08731 -0.00221 0.00000 0.01982 0.01980 0.10711 D19 1.91541 -0.00479 0.00000 0.00763 0.00763 1.92304 D20 0.34475 -0.00051 0.00000 0.02783 0.02785 0.37259 D21 -2.91883 -0.00306 0.00000 0.01036 0.01036 -2.90847 D22 -1.09073 -0.00564 0.00000 -0.00184 -0.00181 -1.09254 D23 -0.08936 0.00129 0.00000 0.05757 0.05751 -0.03185 D24 3.01868 0.00109 0.00000 0.06339 0.06339 3.08207 D25 2.94519 0.00184 0.00000 0.05200 0.05190 2.99708 D26 -0.22996 0.00163 0.00000 0.05783 0.05778 -0.17218 D27 3.04187 0.00017 0.00000 -0.00202 -0.00205 3.03983 D28 -0.51877 0.00070 0.00000 0.01072 0.01071 -0.50807 D29 0.01291 -0.00059 0.00000 0.00290 0.00292 0.01583 D30 2.73545 -0.00005 0.00000 0.01564 0.01567 2.75111 D31 0.03019 -0.00035 0.00000 -0.02669 -0.02667 0.00352 D32 -3.12932 -0.00049 0.00000 -0.01602 -0.01599 3.13788 D33 -3.07633 -0.00012 0.00000 -0.03281 -0.03284 -3.10917 D34 0.04734 -0.00026 0.00000 -0.02214 -0.02216 0.02519 D35 1.95139 -0.00134 0.00000 -0.05798 -0.05798 1.89341 D36 0.91254 0.00047 0.00000 0.03120 0.03128 0.94382 D37 -1.23771 -0.00006 0.00000 0.03131 0.03119 -1.20652 D38 3.10204 -0.00119 0.00000 0.00596 0.00600 3.10804 Item Value Threshold Converged? Maximum Force 0.019022 0.000450 NO RMS Force 0.003180 0.000300 NO Maximum Displacement 0.144158 0.001800 NO RMS Displacement 0.032966 0.001200 NO Predicted change in Energy=-9.122087D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.335744 2.109621 -0.298033 2 6 0 -1.246401 2.998938 0.166386 3 6 0 -2.505940 2.565409 0.760066 4 6 0 -2.792111 1.133793 0.804356 5 6 0 -1.763121 0.226692 0.301412 6 6 0 -0.601795 0.688495 -0.222044 7 1 0 0.610486 2.428460 -0.729277 8 1 0 -1.066663 4.073414 0.116327 9 1 0 -1.960409 -0.840876 0.390548 10 1 0 0.166035 0.009817 -0.593589 11 16 0 -5.309300 1.640988 -0.549120 12 6 0 -3.454986 3.488892 1.130268 13 1 0 -4.301040 3.258541 1.767120 14 1 0 -3.351631 4.544205 0.911166 15 6 0 -4.023069 0.656401 1.172263 16 1 0 -4.266166 -0.397123 1.117031 17 1 0 -4.681707 1.180521 1.856561 18 8 0 -4.832016 3.001776 -0.355231 19 8 0 -6.591553 1.084167 -0.266146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354941 0.000000 3 C 2.457044 1.458369 0.000000 4 C 2.863781 2.504993 1.460610 0.000000 5 C 2.437655 2.823221 2.496345 1.461029 0.000000 6 C 1.447811 2.429927 2.848353 2.459527 1.354971 7 H 1.087648 2.139085 3.456733 3.950425 3.397662 8 H 2.135982 1.090555 2.181741 3.477344 3.913640 9 H 3.437895 3.912062 3.469427 2.182265 1.089298 10 H 2.179063 3.392254 3.937370 3.459509 2.137687 11 S 5.001892 4.343169 3.229141 2.902651 3.911397 12 C 3.697580 2.459058 1.374976 2.468221 3.767142 13 H 4.616107 3.458404 2.171860 2.778189 4.216804 14 H 4.060164 2.715610 2.157234 3.457655 4.640698 15 C 4.227291 3.769503 2.473034 1.370590 2.459755 16 H 4.871795 4.642837 3.464450 2.148093 2.705479 17 H 4.938917 4.238474 2.802531 2.163306 3.441864 18 O 4.584286 3.623359 2.616283 2.999203 4.189319 19 O 6.339378 5.694214 4.465358 3.947682 4.936713 6 7 8 9 10 6 C 0.000000 7 H 2.180455 0.000000 8 H 3.433406 2.496747 0.000000 9 H 2.135434 4.307211 5.002422 0.000000 10 H 1.090051 2.462880 4.305386 2.492784 0.000000 11 S 4.814024 5.974649 4.935532 4.272902 5.713317 12 C 4.220388 4.594614 2.659666 4.639810 5.309185 13 H 4.924056 5.571725 3.721603 4.917187 6.006823 14 H 4.869524 4.781819 2.464648 5.586201 5.932869 15 C 3.694623 5.312803 4.640184 2.665986 4.591830 16 H 4.049605 5.930809 5.587837 2.457887 4.768252 17 H 4.605255 6.020898 4.946290 3.693332 5.556473 18 O 4.823254 5.485383 3.943179 4.854718 5.830022 19 O 6.002974 7.341047 6.293352 5.058115 6.850288 11 12 13 14 15 11 S 0.000000 12 C 3.110237 0.000000 13 H 2.999672 1.083721 0.000000 14 H 3.793886 1.082761 1.812999 0.000000 15 C 2.363675 2.889202 2.683702 3.953988 0.000000 16 H 2.831622 3.969799 3.713180 5.029460 1.082617 17 H 2.528478 2.713103 2.114492 3.738616 1.084790 18 O 1.455038 2.083315 2.202780 2.484832 2.913489 19 O 1.426288 4.191745 3.756131 4.884160 2.974746 16 17 18 19 16 H 0.000000 17 H 1.791239 0.000000 18 O 3.747033 2.869075 0.000000 19 O 3.084610 2.857040 2.604060 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.996838 0.281617 -0.627933 2 6 0 2.115863 1.202887 -0.168573 3 6 0 0.886155 0.813490 0.511889 4 6 0 0.595122 -0.611036 0.651197 5 6 0 1.592204 -1.553177 0.148403 6 6 0 2.727578 -1.130826 -0.458633 7 1 0 3.921377 0.568138 -1.124029 8 1 0 2.298434 2.271384 -0.288115 9 1 0 1.394145 -2.612450 0.307413 10 1 0 3.471782 -1.835438 -0.829975 11 16 0 -1.985441 -0.159941 -0.598840 12 6 0 -0.037808 1.763912 0.877334 13 1 0 -0.851302 1.576427 1.568368 14 1 0 0.059716 2.804440 0.594202 15 6 0 -0.617847 -1.057089 1.107552 16 1 0 -0.868980 -2.110044 1.124151 17 1 0 -1.237783 -0.490176 1.793890 18 8 0 -1.491712 1.205644 -0.506394 19 8 0 -3.254407 -0.689632 -0.220092 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9895974 0.6886101 0.5899037 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 336.8689203225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\TS xylxlene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002325 0.000080 -0.001409 Ang= -0.31 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) = -0.356982051966E-02 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000579948 0.000823032 0.000321249 2 6 0.000189916 -0.000719406 -0.000872619 3 6 -0.003883956 0.003872448 0.002188429 4 6 0.000420930 0.001170323 0.000444782 5 6 0.000848531 0.000035691 -0.000791106 6 6 -0.000776745 -0.000456418 0.000837701 7 1 -0.000092025 0.000046433 -0.000090050 8 1 0.000143503 -0.000029405 0.000149680 9 1 -0.000271643 0.000007853 -0.000815250 10 1 0.000038590 -0.000064599 0.000182094 11 16 0.000919023 0.002296167 -0.000243899 12 6 0.003415907 -0.004684344 -0.001873932 13 1 0.000161473 0.000275336 0.000280366 14 1 0.000314052 0.000045208 0.000153181 15 6 0.000029436 -0.000219166 0.001071886 16 1 -0.000039248 0.000033842 -0.000221280 17 1 -0.000268286 0.000424001 -0.000729742 18 8 -0.000747801 -0.002832024 -0.000561517 19 8 0.000178292 -0.000024970 0.000570028 ------------------------------------------------------------------- Cartesian Forces: Max 0.004684344 RMS 0.001308793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006685963 RMS 0.000912881 Search for a saddle point. Step number 18 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 13 14 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.37624 -0.00514 0.00730 0.01194 0.01403 Eigenvalues --- 0.01542 0.02067 0.02186 0.02315 0.02611 Eigenvalues --- 0.02721 0.02979 0.03007 0.03262 0.04083 Eigenvalues --- 0.06525 0.07135 0.07761 0.08899 0.09822 Eigenvalues --- 0.10935 0.11085 0.11377 0.11789 0.12455 Eigenvalues --- 0.13841 0.14687 0.15478 0.16201 0.17240 Eigenvalues --- 0.19850 0.23574 0.24149 0.25167 0.25478 Eigenvalues --- 0.26304 0.26513 0.26583 0.27733 0.28144 Eigenvalues --- 0.34189 0.41762 0.44542 0.46099 0.50493 Eigenvalues --- 0.52916 0.54048 0.55172 0.67263 0.73379 Eigenvalues --- 1.21723 Eigenvectors required to have negative eigenvalues: R17 A29 R13 A22 D22 1 -0.62677 -0.48641 0.27877 -0.17725 0.16753 D28 R9 D21 D30 D19 1 -0.16150 0.15561 0.14053 -0.13168 0.11932 RFO step: Lambda0=6.702651727D-07 Lambda=-5.72521825D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13741210 RMS(Int)= 0.01074311 Iteration 2 RMS(Cart)= 0.01472061 RMS(Int)= 0.00126934 Iteration 3 RMS(Cart)= 0.00015154 RMS(Int)= 0.00126262 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00126262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56047 -0.00093 0.00000 -0.00895 -0.00793 2.55254 R2 2.73597 0.00037 0.00000 0.00433 0.00482 2.74079 R3 2.05536 -0.00003 0.00000 -0.00013 -0.00013 2.05523 R4 2.75592 -0.00024 0.00000 0.00879 0.00940 2.76532 R5 2.06085 -0.00001 0.00000 0.00057 0.00057 2.06142 R6 2.76015 -0.00127 0.00000 -0.00691 -0.00739 2.75277 R7 2.59833 -0.00669 0.00000 -0.06165 -0.06165 2.53667 R8 2.76094 0.00022 0.00000 0.00704 0.00595 2.76690 R9 2.59004 0.00020 0.00000 -0.00024 -0.00024 2.58980 R10 2.56052 -0.00101 0.00000 -0.00855 -0.00907 2.55145 R11 2.05848 -0.00003 0.00000 -0.00136 -0.00136 2.05712 R12 2.05990 0.00001 0.00000 0.00027 0.00027 2.06017 R13 2.74962 -0.00253 0.00000 -0.04532 -0.04532 2.70431 R14 2.69529 -0.00004 0.00000 0.00482 0.00482 2.70011 R15 2.04794 -0.00002 0.00000 -0.00357 -0.00357 2.04437 R16 2.04612 0.00004 0.00000 0.01318 0.01318 2.05930 R17 3.93690 0.00007 0.00000 -0.02701 -0.02701 3.90988 R18 2.04585 -0.00001 0.00000 -0.00384 -0.00384 2.04201 R19 2.04996 -0.00009 0.00000 -0.00569 -0.00569 2.04426 A1 2.09758 0.00005 0.00000 0.00181 -0.00024 2.09734 A2 2.12729 -0.00008 0.00000 -0.00136 -0.00066 2.12662 A3 2.05830 0.00003 0.00000 -0.00021 0.00046 2.05876 A4 2.12338 -0.00019 0.00000 0.00610 0.00423 2.12761 A5 2.11785 0.00002 0.00000 -0.00615 -0.00523 2.11262 A6 2.04195 0.00016 0.00000 0.00001 0.00093 2.04288 A7 2.06341 0.00020 0.00000 -0.01306 -0.01644 2.04696 A8 2.10142 0.00113 0.00000 0.00121 0.00290 2.10431 A9 2.11169 -0.00137 0.00000 0.01111 0.01278 2.12447 A10 2.04892 0.00018 0.00000 0.01496 0.00970 2.05862 A11 2.12410 -0.00077 0.00000 -0.00218 0.00034 2.12445 A12 2.10446 0.00055 0.00000 -0.01426 -0.01165 2.09281 A13 2.12354 -0.00031 0.00000 -0.00474 -0.00986 2.11368 A14 2.04065 0.00025 0.00000 0.00421 0.00662 2.04726 A15 2.11866 0.00006 0.00000 0.00118 0.00359 2.12225 A16 2.10867 0.00007 0.00000 -0.00045 -0.00419 2.10448 A17 2.05308 0.00004 0.00000 0.00077 0.00229 2.05537 A18 2.12141 -0.00011 0.00000 -0.00006 0.00140 2.12281 A19 2.25695 -0.00030 0.00000 -0.00438 -0.00438 2.25258 A20 2.15834 0.00003 0.00000 0.04128 0.04069 2.19903 A21 2.13441 0.00003 0.00000 -0.05134 -0.05165 2.08276 A22 1.67821 -0.00165 0.00000 0.01141 0.01112 1.68933 A23 1.98297 -0.00005 0.00000 0.00359 0.00307 1.98604 A24 1.42357 0.00045 0.00000 0.03535 0.03459 1.45815 A25 1.71802 0.00126 0.00000 0.01199 0.01225 1.73028 A26 2.12578 0.00009 0.00000 -0.00027 -0.00082 2.12496 A27 2.14879 0.00003 0.00000 -0.00057 -0.00111 2.14767 A28 1.94552 0.00017 0.00000 0.02201 0.02144 1.96696 A29 2.12999 -0.00133 0.00000 0.02275 0.02275 2.15274 D1 0.00757 0.00025 0.00000 0.11556 0.11541 0.12298 D2 -3.13889 0.00006 0.00000 0.10653 0.10622 -3.03267 D3 -3.12700 0.00009 0.00000 0.07473 0.07510 -3.05191 D4 0.00972 -0.00010 0.00000 0.06570 0.06591 0.07562 D5 0.00941 0.00008 0.00000 -0.02906 -0.02841 -0.01901 D6 -3.12523 -0.00016 0.00000 -0.07029 -0.06937 3.08859 D7 -3.13893 0.00023 0.00000 0.01018 0.01035 -3.12858 D8 0.00962 -0.00001 0.00000 -0.03105 -0.03061 -0.02099 D9 -0.03612 -0.00025 0.00000 -0.02839 -0.02860 -0.06472 D10 -3.05513 0.00020 0.00000 -0.02244 -0.02269 -3.07782 D11 3.11014 -0.00007 0.00000 -0.01971 -0.01974 3.09040 D12 0.09113 0.00039 0.00000 -0.01377 -0.01383 0.07730 D13 0.04677 -0.00005 0.00000 -0.13599 -0.13599 -0.08923 D14 -2.98082 0.00035 0.00000 -0.12037 -0.12017 -3.10099 D15 3.06502 -0.00033 0.00000 -0.14271 -0.14273 2.92229 D16 0.03744 0.00007 0.00000 -0.12709 -0.12691 -0.08948 D17 -2.89501 -0.00005 0.00000 0.13042 0.13048 -2.76454 D18 0.10711 0.00008 0.00000 0.07039 0.07031 0.17742 D19 1.92304 0.00049 0.00000 0.07886 0.07824 2.00128 D20 0.37259 0.00030 0.00000 0.13827 0.13876 0.51135 D21 -2.90847 0.00043 0.00000 0.07824 0.07859 -2.82988 D22 -1.09254 0.00084 0.00000 0.08671 0.08652 -1.00602 D23 -0.03185 0.00039 0.00000 0.22461 0.22477 0.19292 D24 3.08207 0.00055 0.00000 0.25083 0.25148 -2.94963 D25 2.99708 -0.00010 0.00000 0.20998 0.21004 -3.07606 D26 -0.17218 0.00006 0.00000 0.23619 0.23676 0.06458 D27 3.03983 -0.00039 0.00000 -0.00211 -0.00245 3.03738 D28 -0.50807 0.00051 0.00000 0.06813 0.06794 -0.44013 D29 0.01583 0.00005 0.00000 0.01209 0.01228 0.02811 D30 2.75111 0.00095 0.00000 0.08233 0.08267 2.83378 D31 0.00352 -0.00041 0.00000 -0.14570 -0.14449 -0.14097 D32 3.13788 -0.00016 0.00000 -0.10284 -0.10192 3.03595 D33 -3.10917 -0.00058 0.00000 -0.17313 -0.17239 3.00162 D34 0.02519 -0.00033 0.00000 -0.13026 -0.12982 -0.10464 D35 1.89341 -0.00122 0.00000 -0.22719 -0.22719 1.66623 D36 0.94382 -0.00012 0.00000 0.11161 0.11179 1.05560 D37 -1.20652 -0.00033 0.00000 0.06995 0.06993 -1.13659 D38 3.10804 -0.00021 0.00000 0.06401 0.06386 -3.11129 Item Value Threshold Converged? Maximum Force 0.006686 0.000450 NO RMS Force 0.000913 0.000300 NO Maximum Displacement 0.681006 0.001800 NO RMS Displacement 0.142635 0.001200 NO Predicted change in Energy=-2.893814D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.278828 2.116037 -0.161038 2 6 0 -1.226247 3.004539 0.209741 3 6 0 -2.524428 2.577596 0.733023 4 6 0 -2.793953 1.146379 0.763909 5 6 0 -1.802733 0.248367 0.168196 6 6 0 -0.581767 0.698010 -0.192392 7 1 0 0.714178 2.432290 -0.472085 8 1 0 -1.047429 4.078529 0.142416 9 1 0 -2.090954 -0.792249 0.030175 10 1 0 0.195640 0.020313 -0.545792 11 16 0 -5.400014 1.572333 -0.467966 12 6 0 -3.473396 3.481003 1.024946 13 1 0 -4.307719 3.332072 1.697320 14 1 0 -3.337018 4.517199 0.716369 15 6 0 -3.997145 0.648779 1.191565 16 1 0 -4.232795 -0.403764 1.126129 17 1 0 -4.646138 1.180170 1.874701 18 8 0 -4.831170 2.884516 -0.417793 19 8 0 -6.645215 1.110012 0.058642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350746 0.000000 3 C 2.460711 1.463345 0.000000 4 C 2.849845 2.493504 1.456701 0.000000 5 C 2.432873 2.816122 2.503034 1.464178 0.000000 6 C 1.450364 2.428404 2.857126 2.451390 1.350170 7 H 1.087579 2.134855 3.458608 3.935509 3.393275 8 H 2.129368 1.090855 2.187040 3.469021 3.904009 9 H 3.431980 3.898149 3.469546 2.188802 1.088579 10 H 2.182938 3.390900 3.946370 3.452682 2.134311 11 S 5.159105 4.464396 3.274435 2.913848 3.885617 12 C 3.670825 2.437469 1.342351 2.445456 3.738325 13 H 4.600456 3.437388 2.163152 2.817799 4.257042 14 H 3.985969 2.645783 2.103008 3.414617 4.569185 15 C 4.219983 3.767155 2.469714 1.370462 2.454192 16 H 4.862103 4.636337 3.458548 2.145790 2.692232 17 H 4.908510 4.218538 2.785297 2.159998 3.444615 18 O 4.623884 3.661103 2.596081 2.927079 4.057597 19 O 6.449126 5.742584 4.426000 3.915475 4.919762 6 7 8 9 10 6 C 0.000000 7 H 2.182986 0.000000 8 H 3.428827 2.488167 0.000000 9 H 2.132616 4.303334 4.982572 0.000000 10 H 1.090196 2.468187 4.299765 2.494094 0.000000 11 S 4.904680 6.174373 5.059504 4.097472 5.807424 12 C 4.193863 4.569101 2.649758 4.600153 5.282559 13 H 4.938827 5.543949 3.688416 4.970256 6.023250 14 H 4.796193 4.708658 2.400849 5.496707 5.856169 15 C 3.685453 5.305205 4.643783 2.656869 4.581793 16 H 4.035147 5.921995 5.586162 2.437113 4.752494 17 H 4.585244 5.983995 4.934775 3.717752 5.535962 18 O 4.784249 5.564022 4.007019 4.607392 5.786957 19 O 6.082611 7.496049 6.336744 4.935656 6.953422 11 12 13 14 15 11 S 0.000000 12 C 3.095749 0.000000 13 H 2.996373 1.081832 0.000000 14 H 3.785609 1.089734 1.819080 0.000000 15 C 2.361151 2.885060 2.748146 3.953005 0.000000 16 H 2.794369 3.959588 3.779992 5.018585 1.080583 17 H 2.492029 2.718683 2.185560 3.767133 1.081778 18 O 1.431057 2.069020 2.224413 2.486859 2.878220 19 O 1.428839 4.076245 3.617555 4.794340 2.916937 16 17 18 19 16 H 0.000000 17 H 1.800016 0.000000 18 O 3.681648 2.862614 0.000000 19 O 3.041515 2.701722 2.581978 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 3.092265 0.264601 -0.452690 2 6 0 2.176040 1.191593 -0.098101 3 6 0 0.884360 0.820355 0.480796 4 6 0 0.583982 -0.601087 0.586886 5 6 0 1.537251 -1.549111 0.006931 6 6 0 2.756986 -1.145784 -0.408440 7 1 0 4.082652 0.542423 -0.805925 8 1 0 2.376748 2.256742 -0.221139 9 1 0 1.222010 -2.587929 -0.073596 10 1 0 3.508519 -1.857430 -0.750911 11 16 0 -2.046517 -0.171590 -0.590618 12 6 0 -0.035364 1.758589 0.755985 13 1 0 -0.852975 1.660970 1.457657 14 1 0 0.115101 2.775738 0.395032 15 6 0 -0.617118 -1.049596 1.070996 16 1 0 -0.877987 -2.098179 1.062044 17 1 0 -1.234036 -0.471703 1.746050 18 8 0 -1.447327 1.127687 -0.618484 19 8 0 -3.285945 -0.579256 -0.008203 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1090439 0.6779185 0.5800643 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6424246912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\TS xylxlene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.005296 0.000718 0.005369 Ang= 0.87 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) = -0.278275886217E-03 A.U. after 17 cycles NFock= 16 Conv=0.60D-08 -V/T= 1.0000 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 0.002068143 -0.001985238 -0.000482196 2 6 -0.000602819 0.002453997 -0.000669487 3 6 0.023970746 -0.021570407 -0.008604012 4 6 -0.004162903 -0.006358564 0.000119290 5 6 -0.002493367 0.000097941 0.001690363 6 6 0.003217537 0.001096420 -0.002005317 7 1 0.000020394 -0.000195698 -0.000659939 8 1 0.000174744 0.000114302 0.001523638 9 1 0.000794554 -0.000750922 0.003072628 10 1 -0.000143668 0.000421610 -0.000944039 11 16 -0.007248072 -0.015450349 0.000148908 12 6 -0.015625426 0.026084787 0.008480247 13 1 -0.002131830 -0.001262237 -0.002051419 14 1 -0.003295501 0.001477471 0.002603140 15 6 0.001228457 0.000414755 -0.003080681 16 1 -0.000241519 -0.000915686 0.001463682 17 1 0.000200854 -0.000561138 0.003080753 18 8 0.004196017 0.016869668 -0.002064042 19 8 0.000073660 0.000019290 -0.001621516 ------------------------------------------------------------------- Cartesian Forces: Max 0.026084787 RMS 0.007104802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.036851996 RMS 0.004840627 Search for a saddle point. Step number 19 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 15 16 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.36878 -0.00367 0.00603 0.01060 0.01318 Eigenvalues --- 0.01616 0.01966 0.02226 0.02287 0.02650 Eigenvalues --- 0.02734 0.03007 0.03067 0.03325 0.04138 Eigenvalues --- 0.06755 0.07176 0.07827 0.08894 0.09811 Eigenvalues --- 0.10927 0.11084 0.11380 0.11756 0.12449 Eigenvalues --- 0.13845 0.14660 0.15483 0.16219 0.17502 Eigenvalues --- 0.19702 0.23535 0.24154 0.25167 0.25528 Eigenvalues --- 0.26308 0.26516 0.26583 0.27731 0.28135 Eigenvalues --- 0.34390 0.43312 0.44917 0.47016 0.50527 Eigenvalues --- 0.52847 0.54182 0.55274 0.67521 0.73505 Eigenvalues --- 1.22218 Eigenvectors required to have negative eigenvalues: R17 A29 R13 A22 D22 1 -0.61795 -0.48750 0.27141 -0.17838 0.17350 D28 R9 D21 D30 D19 1 -0.16672 0.15649 0.14831 -0.13274 0.12294 RFO step: Lambda0=3.311944789D-05 Lambda=-5.99874849D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09313924 RMS(Int)= 0.01286904 Iteration 2 RMS(Cart)= 0.01284775 RMS(Int)= 0.00125792 Iteration 3 RMS(Cart)= 0.00017175 RMS(Int)= 0.00124419 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00124419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55254 0.00278 0.00000 0.00927 0.00924 2.56178 R2 2.74079 -0.00028 0.00000 -0.00449 -0.00480 2.73599 R3 2.05523 0.00015 0.00000 0.00048 0.00048 2.05571 R4 2.76532 0.00164 0.00000 -0.00877 -0.00842 2.75690 R5 2.06142 0.00005 0.00000 -0.00039 -0.00039 2.06103 R6 2.75277 0.00715 0.00000 -0.00302 -0.00269 2.75008 R7 2.53667 0.03685 0.00000 0.11402 0.11402 2.65069 R8 2.76690 -0.00006 0.00000 -0.00679 -0.00686 2.76004 R9 2.58980 -0.00020 0.00000 0.00885 0.00885 2.59864 R10 2.55145 0.00420 0.00000 0.01348 0.01317 2.56462 R11 2.05712 0.00012 0.00000 0.00064 0.00064 2.05776 R12 2.06017 -0.00006 0.00000 -0.00048 -0.00048 2.05969 R13 2.70431 0.01705 0.00000 0.08635 0.08635 2.79066 R14 2.70011 -0.00067 0.00000 0.00440 0.00440 2.70451 R15 2.04437 0.00054 0.00000 -0.00781 -0.00781 2.03655 R16 2.05930 0.00026 0.00000 -0.01241 -0.01241 2.04689 R17 3.90988 0.00401 0.00000 0.17987 0.17987 4.08975 R18 2.04201 0.00086 0.00000 0.01356 0.01356 2.05557 R19 2.04426 0.00155 0.00000 0.01480 0.01480 2.05906 A1 2.09734 -0.00002 0.00000 -0.00566 -0.00643 2.09091 A2 2.12662 0.00030 0.00000 0.00596 0.00548 2.13210 A3 2.05876 -0.00027 0.00000 0.00150 0.00101 2.05977 A4 2.12761 0.00025 0.00000 -0.01274 -0.01392 2.11369 A5 2.11262 0.00030 0.00000 0.01103 0.00878 2.12139 A6 2.04288 -0.00055 0.00000 0.00305 0.00088 2.04376 A7 2.04696 0.00019 0.00000 0.01925 0.01816 2.06512 A8 2.10431 -0.00258 0.00000 -0.02073 -0.02329 2.08103 A9 2.12447 0.00252 0.00000 0.01503 0.01250 2.13697 A10 2.05862 -0.00169 0.00000 -0.01543 -0.01510 2.04352 A11 2.12445 0.00244 0.00000 0.01075 0.01024 2.13469 A12 2.09281 -0.00049 0.00000 0.00887 0.00847 2.10127 A13 2.11368 0.00111 0.00000 0.00141 0.00093 2.11460 A14 2.04726 -0.00091 0.00000 -0.00469 -0.00460 2.04267 A15 2.12225 -0.00020 0.00000 0.00326 0.00333 2.12558 A16 2.10448 0.00048 0.00000 0.00172 0.00114 2.10562 A17 2.05537 -0.00057 0.00000 -0.00381 -0.00366 2.05171 A18 2.12281 0.00012 0.00000 0.00285 0.00300 2.12582 A19 2.25258 0.00150 0.00000 -0.01919 -0.01919 2.23338 A20 2.19903 -0.00207 0.00000 -0.02963 -0.03433 2.16470 A21 2.08276 0.00405 0.00000 0.02743 0.02301 2.10577 A22 1.68933 0.00364 0.00000 -0.02300 -0.02329 1.66604 A23 1.98604 -0.00195 0.00000 0.03234 0.02668 2.01272 A24 1.45815 -0.00012 0.00000 -0.07317 -0.07445 1.38370 A25 1.73028 -0.00483 0.00000 -0.06926 -0.06834 1.66193 A26 2.12496 0.00050 0.00000 -0.00738 -0.00952 2.11544 A27 2.14767 -0.00047 0.00000 -0.01279 -0.01492 2.13275 A28 1.96696 -0.00087 0.00000 -0.01375 -0.01610 1.95086 A29 2.15274 0.00480 0.00000 -0.03024 -0.03024 2.12250 D1 0.12298 -0.00139 0.00000 0.09643 0.09628 0.21926 D2 -3.03267 -0.00086 0.00000 0.21286 0.21329 -2.81939 D3 -3.05191 -0.00112 0.00000 0.16115 0.16083 -2.89107 D4 0.07562 -0.00058 0.00000 0.27758 0.27783 0.35346 D5 -0.01901 -0.00052 0.00000 -0.06367 -0.06410 -0.08311 D6 3.08859 0.00040 0.00000 -0.03845 -0.03876 3.04983 D7 -3.12858 -0.00080 0.00000 -0.12600 -0.12609 3.02851 D8 -0.02099 0.00012 0.00000 -0.10078 -0.10075 -0.12174 D9 -0.06472 0.00177 0.00000 -0.06356 -0.06351 -0.12823 D10 -3.07782 0.00048 0.00000 -0.18131 -0.18048 3.02489 D11 3.09040 0.00126 0.00000 -0.17563 -0.17557 2.91483 D12 0.07730 -0.00004 0.00000 -0.29338 -0.29254 -0.21524 D13 -0.08923 -0.00035 0.00000 -0.00198 -0.00222 -0.09144 D14 -3.10099 -0.00258 0.00000 -0.03965 -0.03990 -3.14089 D15 2.92229 0.00055 0.00000 0.11442 0.11595 3.03824 D16 -0.08948 -0.00168 0.00000 0.07675 0.07827 -0.01121 D17 -2.76454 -0.00214 0.00000 0.01256 0.01262 -2.75192 D18 0.17742 -0.00208 0.00000 0.21045 0.21030 0.38772 D19 2.00128 -0.00445 0.00000 0.12216 0.12085 2.12213 D20 0.51135 -0.00330 0.00000 -0.11064 -0.10965 0.40170 D21 -2.82988 -0.00323 0.00000 0.08724 0.08803 -2.74185 D22 -1.00602 -0.00561 0.00000 -0.00105 -0.00142 -1.00744 D23 0.19292 -0.00141 0.00000 0.03332 0.03389 0.22682 D24 -2.94963 -0.00213 0.00000 0.00730 0.00754 -2.94209 D25 -3.07606 0.00100 0.00000 0.07047 0.07100 -3.00506 D26 0.06458 0.00028 0.00000 0.04445 0.04464 0.10922 D27 3.03738 0.00218 0.00000 -0.04060 -0.04073 2.99665 D28 -0.44013 -0.00113 0.00000 -0.17012 -0.16943 -0.60956 D29 0.02811 -0.00001 0.00000 -0.07723 -0.07793 -0.04982 D30 2.83378 -0.00332 0.00000 -0.20675 -0.20663 2.62715 D31 -0.14097 0.00167 0.00000 -0.00385 -0.00400 -0.14497 D32 3.03595 0.00073 0.00000 -0.02993 -0.03030 3.00566 D33 3.00162 0.00242 0.00000 0.02331 0.02363 3.02525 D34 -0.10464 0.00148 0.00000 -0.00277 -0.00267 -0.10731 D35 1.66623 0.00288 0.00000 0.12811 0.12811 1.79434 D36 1.05560 -0.00216 0.00000 -0.14166 -0.14149 0.91411 D37 -1.13659 0.00012 0.00000 -0.10823 -0.10731 -1.24390 D38 -3.11129 0.00185 0.00000 -0.13553 -0.13662 3.03527 Item Value Threshold Converged? Maximum Force 0.036852 0.000450 NO RMS Force 0.004841 0.000300 NO Maximum Displacement 0.420465 0.001800 NO RMS Displacement 0.097383 0.001200 NO Predicted change in Energy=-4.636985D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.235007 2.098121 -0.106535 2 6 0 -1.206768 3.002657 0.167779 3 6 0 -2.514151 2.579168 0.657430 4 6 0 -2.810268 1.154753 0.691976 5 6 0 -1.812702 0.254091 0.120249 6 6 0 -0.562542 0.689663 -0.178412 7 1 0 0.803349 2.389215 -0.249585 8 1 0 -1.079555 4.062453 -0.056205 9 1 0 -2.109845 -0.782775 -0.029267 10 1 0 0.226235 0.003692 -0.487029 11 16 0 -5.446469 1.558795 -0.429979 12 6 0 -3.441445 3.550485 1.062643 13 1 0 -4.259942 3.358685 1.736963 14 1 0 -3.367452 4.569107 0.701828 15 6 0 -4.015849 0.665257 1.136931 16 1 0 -4.270188 -0.387118 1.031854 17 1 0 -4.569440 1.135788 1.948958 18 8 0 -4.984044 2.958054 -0.334925 19 8 0 -6.651048 0.992039 0.095391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355638 0.000000 3 C 2.451437 1.458886 0.000000 4 C 2.856489 2.502148 1.455279 0.000000 5 C 2.437416 2.814965 2.487283 1.460548 0.000000 6 C 1.447825 2.425864 2.842118 2.454823 1.357137 7 H 1.087833 2.142679 3.444497 3.933021 3.396947 8 H 2.138784 1.090651 2.183455 3.465525 3.882301 9 H 3.438102 3.896649 3.455094 2.182841 1.088917 10 H 2.178108 3.387634 3.930977 3.454757 2.142137 11 S 5.249269 4.518530 3.289698 2.893371 3.899906 12 C 3.709122 2.468740 1.402686 2.505057 3.795672 13 H 4.603001 3.451227 2.195638 2.837406 4.270978 14 H 4.070803 2.721677 2.165630 3.459533 4.623293 15 C 4.230139 3.780692 2.479531 1.375143 2.461007 16 H 4.873913 4.649918 3.467378 2.150407 2.698409 17 H 4.892693 4.238556 2.824111 2.162186 3.423619 18 O 4.831666 3.810841 2.688624 3.005283 4.192375 19 O 6.513814 5.804137 4.466406 3.890242 4.894362 6 7 8 9 10 6 C 0.000000 7 H 2.181559 0.000000 8 H 3.414374 2.526351 0.000000 9 H 2.141136 4.312396 4.953631 0.000000 10 H 1.089941 2.465798 4.285352 2.507060 0.000000 11 S 4.967033 6.307326 5.047569 4.095922 5.882276 12 C 4.244126 4.592250 2.663167 4.662892 5.332270 13 H 4.946020 5.524777 3.718280 4.989406 6.027264 14 H 4.867487 4.801322 2.462882 5.546054 5.930513 15 C 3.695410 5.302747 4.646110 2.662642 4.590228 16 H 4.046089 5.923755 5.582356 2.439180 4.762096 17 H 4.558504 5.938983 4.976479 3.693760 5.496742 18 O 4.971898 5.815907 4.067237 4.727393 5.991527 19 O 6.102156 7.592044 6.363329 4.877297 6.972307 11 12 13 14 15 11 S 0.000000 12 C 3.196072 0.000000 13 H 3.056647 1.077698 0.000000 14 H 3.829527 1.083168 1.825696 0.000000 15 C 2.302237 2.942788 2.770229 3.981178 0.000000 16 H 2.703178 4.023988 3.811603 5.048565 1.087761 17 H 2.570498 2.808681 2.254329 3.845489 1.089610 18 O 1.476752 2.164205 2.231042 2.506735 2.891484 19 O 1.431166 4.216962 3.743415 4.893381 2.852344 16 17 18 19 16 H 0.000000 17 H 1.802741 0.000000 18 O 3.683456 2.951046 0.000000 19 O 2.906464 2.790961 2.613291 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 3.156621 0.228390 -0.389279 2 6 0 2.216446 1.175784 -0.152064 3 6 0 0.909710 0.821414 0.391271 4 6 0 0.575819 -0.588974 0.522261 5 6 0 1.535002 -1.551886 -0.012499 6 6 0 2.789302 -1.171851 -0.364812 7 1 0 4.198924 0.480108 -0.572650 8 1 0 2.367234 2.215377 -0.445369 9 1 0 1.206370 -2.587157 -0.089676 10 1 0 3.551764 -1.898113 -0.646178 11 16 0 -2.073679 -0.180788 -0.566381 12 6 0 0.018822 1.842364 0.753913 13 1 0 -0.788762 1.716719 1.456377 14 1 0 0.112134 2.833826 0.327827 15 6 0 -0.632013 -1.014908 1.023001 16 1 0 -0.917260 -2.064090 0.990231 17 1 0 -1.153646 -0.478745 1.815262 18 8 0 -1.571270 1.207870 -0.570025 19 8 0 -3.280749 -0.678785 0.019466 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0900262 0.6657493 0.5621628 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 335.5838879673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\TS xylxlene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005123 -0.002135 0.000091 Ang= 0.64 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) = 0.421860316931E-02 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 1.0001 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 0.001464008 -0.001068230 0.003641170 2 6 -0.006490082 -0.000686264 -0.009935709 3 6 -0.015938441 0.022015329 0.014532356 4 6 -0.000106728 0.003382085 0.000295009 5 6 0.001068511 0.000677440 -0.001497031 6 6 -0.001259545 -0.000480411 0.003964444 7 1 -0.001245795 0.000771731 -0.005211796 8 1 0.003111088 0.000978697 0.007707025 9 1 0.001269686 -0.000474255 0.001860462 10 1 -0.000761343 -0.000050098 -0.001428675 11 16 0.007071231 0.015936269 0.004327486 12 6 0.013679641 -0.027362167 -0.022164853 13 1 -0.000521259 -0.000736437 0.000436867 14 1 0.002315301 0.000777879 0.005068995 15 6 -0.000978996 -0.001139123 -0.000661352 16 1 0.001119747 0.001119712 0.002412822 17 1 -0.000765567 0.000559101 -0.004095011 18 8 -0.002266434 -0.015661093 0.001866266 19 8 -0.000765023 0.001439835 -0.001118475 ------------------------------------------------------------------- Cartesian Forces: Max 0.027362167 RMS 0.007628296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033977555 RMS 0.004563959 Search for a saddle point. Step number 20 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.36842 0.00367 0.00838 0.01031 0.01444 Eigenvalues --- 0.01593 0.02075 0.02230 0.02367 0.02655 Eigenvalues --- 0.02732 0.03003 0.03058 0.03333 0.04103 Eigenvalues --- 0.06705 0.07114 0.07675 0.08932 0.09828 Eigenvalues --- 0.10931 0.11047 0.11388 0.11776 0.12512 Eigenvalues --- 0.13748 0.14725 0.15423 0.16238 0.17612 Eigenvalues --- 0.19922 0.23609 0.24189 0.25171 0.25556 Eigenvalues --- 0.26312 0.26519 0.26587 0.27734 0.28123 Eigenvalues --- 0.34478 0.43682 0.45077 0.48277 0.50646 Eigenvalues --- 0.52783 0.54359 0.55348 0.67739 0.73586 Eigenvalues --- 1.21690 Eigenvectors required to have negative eigenvalues: R17 A29 R13 A22 D22 1 0.61885 0.48772 -0.27026 0.17814 -0.17086 D28 R9 D21 D30 D20 1 0.16691 -0.15645 -0.14887 0.13103 -0.11955 RFO step: Lambda0=5.168214150D-06 Lambda=-9.90506561D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08793166 RMS(Int)= 0.00323797 Iteration 2 RMS(Cart)= 0.00452767 RMS(Int)= 0.00044834 Iteration 3 RMS(Cart)= 0.00000837 RMS(Int)= 0.00044830 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56178 0.00058 0.00000 0.00061 0.00077 2.56255 R2 2.73599 -0.00006 0.00000 -0.00084 -0.00082 2.73517 R3 2.05571 -0.00030 0.00000 -0.00079 -0.00079 2.05491 R4 2.75690 -0.00204 0.00000 -0.00199 -0.00181 2.75508 R5 2.06103 -0.00027 0.00000 -0.00072 -0.00072 2.06031 R6 2.75008 -0.00353 0.00000 0.00540 0.00540 2.75548 R7 2.65069 -0.03398 0.00000 -0.06167 -0.06167 2.58902 R8 2.76004 -0.00016 0.00000 -0.00036 -0.00055 2.75949 R9 2.59864 -0.00040 0.00000 -0.00392 -0.00392 2.59473 R10 2.56462 -0.00239 0.00000 -0.00214 -0.00229 2.56233 R11 2.05776 -0.00015 0.00000 -0.00013 -0.00013 2.05762 R12 2.05969 -0.00011 0.00000 0.00023 0.00023 2.05992 R13 2.79066 -0.01865 0.00000 -0.04243 -0.04243 2.74822 R14 2.70451 -0.00034 0.00000 -0.00386 -0.00386 2.70065 R15 2.03655 0.00080 0.00000 0.01190 0.01190 2.04846 R16 2.04689 -0.00080 0.00000 0.00116 0.00116 2.04805 R17 4.08975 -0.00663 0.00000 -0.11827 -0.11827 3.97148 R18 2.05557 -0.00158 0.00000 -0.00716 -0.00716 2.04840 R19 2.05906 -0.00242 0.00000 -0.00801 -0.00801 2.05105 A1 2.09091 -0.00020 0.00000 0.00500 0.00426 2.09517 A2 2.13210 -0.00017 0.00000 -0.00486 -0.00458 2.12752 A3 2.05977 0.00039 0.00000 0.00040 0.00068 2.06046 A4 2.11369 -0.00065 0.00000 0.00601 0.00486 2.11855 A5 2.12139 0.00026 0.00000 -0.00201 -0.00244 2.11895 A6 2.04376 0.00061 0.00000 0.00189 0.00147 2.04523 A7 2.06512 0.00102 0.00000 0.00069 -0.00024 2.06488 A8 2.08103 0.00125 0.00000 0.01814 0.01818 2.09921 A9 2.13697 -0.00228 0.00000 -0.01928 -0.01918 2.11779 A10 2.04352 0.00037 0.00000 0.00665 0.00561 2.04913 A11 2.13469 -0.00092 0.00000 -0.00975 -0.00925 2.12544 A12 2.10127 0.00055 0.00000 0.00284 0.00337 2.10465 A13 2.11460 -0.00008 0.00000 0.00500 0.00377 2.11837 A14 2.04267 0.00064 0.00000 0.00200 0.00259 2.04526 A15 2.12558 -0.00055 0.00000 -0.00674 -0.00616 2.11943 A16 2.10562 0.00007 0.00000 0.00465 0.00363 2.10925 A17 2.05171 0.00038 0.00000 0.00101 0.00149 2.05321 A18 2.12582 -0.00046 0.00000 -0.00576 -0.00528 2.12054 A19 2.23338 -0.00290 0.00000 0.00665 0.00665 2.24003 A20 2.16470 0.00036 0.00000 0.00019 -0.00100 2.16370 A21 2.10577 -0.00013 0.00000 0.02299 0.02130 2.12706 A22 1.66604 0.00152 0.00000 0.02031 0.01988 1.68592 A23 2.01272 -0.00024 0.00000 -0.02334 -0.02475 1.98797 A24 1.38370 -0.00119 0.00000 0.01526 0.01526 1.39896 A25 1.66193 0.00282 0.00000 0.04791 0.04719 1.70913 A26 2.11544 0.00015 0.00000 0.00719 0.00704 2.12248 A27 2.13275 0.00069 0.00000 0.01077 0.01063 2.14338 A28 1.95086 -0.00041 0.00000 -0.00650 -0.00666 1.94420 A29 2.12250 -0.00180 0.00000 0.00880 0.00880 2.13130 D1 0.21926 -0.00157 0.00000 -0.08773 -0.08768 0.13159 D2 -2.81939 -0.00423 0.00000 -0.15743 -0.15719 -2.97658 D3 -2.89107 -0.00224 0.00000 -0.10880 -0.10881 -2.99988 D4 0.35346 -0.00489 0.00000 -0.17851 -0.17833 0.17513 D5 -0.08311 0.00114 0.00000 0.03903 0.03901 -0.04410 D6 3.04983 -0.00004 0.00000 0.02703 0.02699 3.07682 D7 3.02851 0.00177 0.00000 0.05914 0.05924 3.08776 D8 -0.12174 0.00059 0.00000 0.04714 0.04722 -0.07451 D9 -0.12823 0.00008 0.00000 0.03969 0.03970 -0.08853 D10 3.02489 0.00066 0.00000 0.08184 0.08233 3.10722 D11 2.91483 0.00261 0.00000 0.10618 0.10616 3.02099 D12 -0.21524 0.00318 0.00000 0.14833 0.14879 -0.06644 D13 -0.09144 0.00173 0.00000 0.05362 0.05368 -0.03776 D14 -3.14089 0.00174 0.00000 0.05673 0.05667 -3.08422 D15 3.03824 0.00116 0.00000 0.01031 0.01083 3.04907 D16 -0.01121 0.00117 0.00000 0.01341 0.01383 0.00261 D17 -2.75192 0.00008 0.00000 -0.04913 -0.04919 -2.80110 D18 0.38772 -0.00374 0.00000 -0.15458 -0.15480 0.23293 D19 2.12213 0.00050 0.00000 -0.08112 -0.08084 2.04130 D20 0.40170 0.00066 0.00000 -0.00532 -0.00538 0.39632 D21 -2.74185 -0.00316 0.00000 -0.11076 -0.11099 -2.85284 D22 -1.00744 0.00108 0.00000 -0.03731 -0.03703 -1.04447 D23 0.22682 -0.00211 0.00000 -0.10290 -0.10284 0.12398 D24 -2.94209 -0.00134 0.00000 -0.09268 -0.09264 -3.03473 D25 -3.00506 -0.00220 0.00000 -0.10666 -0.10650 -3.11156 D26 0.10922 -0.00144 0.00000 -0.09643 -0.09631 0.01291 D27 2.99665 0.00203 0.00000 0.04494 0.04493 3.04158 D28 -0.60956 0.00302 0.00000 0.07321 0.07325 -0.53631 D29 -0.04982 0.00205 0.00000 0.04798 0.04793 -0.00189 D30 2.62715 0.00304 0.00000 0.07625 0.07626 2.70341 D31 -0.14497 0.00082 0.00000 0.05859 0.05859 -0.08638 D32 3.00566 0.00204 0.00000 0.07107 0.07105 3.07670 D33 3.02525 0.00000 0.00000 0.04773 0.04782 3.07307 D34 -0.10731 0.00123 0.00000 0.06021 0.06027 -0.04704 D35 1.79434 0.00347 0.00000 0.05844 0.05844 1.85278 D36 0.91411 0.00189 0.00000 0.01702 0.01668 0.93079 D37 -1.24390 0.00175 0.00000 0.02033 0.02054 -1.22336 D38 3.03527 0.00248 0.00000 0.05185 0.05199 3.08726 Item Value Threshold Converged? Maximum Force 0.033978 0.000450 NO RMS Force 0.004564 0.000300 NO Maximum Displacement 0.395263 0.001800 NO RMS Displacement 0.087654 0.001200 NO Predicted change in Energy=-6.337932D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271857 2.106756 -0.186456 2 6 0 -1.227036 3.004357 0.161105 3 6 0 -2.515679 2.574969 0.690801 4 6 0 -2.803280 1.146197 0.736159 5 6 0 -1.792204 0.239655 0.199257 6 6 0 -0.574561 0.691379 -0.190393 7 1 0 0.734700 2.415250 -0.458749 8 1 0 -1.075461 4.075736 0.027467 9 1 0 -2.051647 -0.816197 0.140500 10 1 0 0.202403 0.009034 -0.535310 11 16 0 -5.386394 1.598262 -0.477942 12 6 0 -3.449244 3.502243 1.072448 13 1 0 -4.278161 3.288870 1.737591 14 1 0 -3.359544 4.548464 0.804206 15 6 0 -4.018394 0.666229 1.158595 16 1 0 -4.262216 -0.388621 1.105383 17 1 0 -4.627433 1.176565 1.897960 18 8 0 -4.912539 2.966007 -0.337525 19 8 0 -6.638583 1.046976 -0.065032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356043 0.000000 3 C 2.454290 1.457927 0.000000 4 C 2.860419 2.503596 1.458136 0.000000 5 C 2.438503 2.822136 2.493736 1.460259 0.000000 6 C 1.447390 2.428815 2.844706 2.456125 1.355927 7 H 1.087414 2.140017 3.451367 3.944059 3.398740 8 H 2.137387 1.090269 2.183241 3.474162 3.906245 9 H 3.437762 3.908585 3.466722 2.184205 1.088846 10 H 2.178775 3.391202 3.933871 3.455996 2.138045 11 S 5.148011 4.436862 3.249758 2.889789 3.901616 12 C 3.691613 2.452885 1.370050 2.466032 3.762011 13 H 4.598893 3.446102 2.170661 2.787326 4.224235 14 H 4.059207 2.710247 2.149338 3.448113 4.624755 15 C 4.233299 3.775382 2.473918 1.373071 2.461345 16 H 4.880442 4.649331 3.464842 2.149531 2.704950 17 H 4.917427 4.233224 2.805757 2.162923 3.435391 18 O 4.721976 3.719279 2.637291 2.985545 4.178231 19 O 6.455469 5.759108 4.461433 3.919349 4.920265 6 7 8 9 10 6 C 0.000000 7 H 2.181264 0.000000 8 H 3.428154 2.504056 0.000000 9 H 2.136365 4.308721 4.989661 0.000000 10 H 1.090062 2.465579 4.299735 2.493685 0.000000 11 S 4.904983 6.175405 4.997745 4.163246 5.810645 12 C 4.214206 4.586011 2.656261 4.633652 5.303011 13 H 4.917391 5.542192 3.714965 4.935548 5.999905 14 H 4.860295 4.786281 2.458421 5.561537 5.923530 15 C 3.698701 5.316651 4.643817 2.664996 4.595254 16 H 4.055149 5.939475 5.589972 2.449579 4.773136 17 H 4.585019 5.986726 4.951812 3.700600 5.532744 18 O 4.900371 5.675326 4.010970 4.766369 5.911467 19 O 6.075733 7.509493 6.334845 4.955163 6.935242 11 12 13 14 15 11 S 0.000000 12 C 3.127523 0.000000 13 H 2.999154 1.083996 0.000000 14 H 3.802068 1.083779 1.817042 0.000000 15 C 2.327737 2.893843 2.698325 3.953659 0.000000 16 H 2.778200 3.975026 3.731471 5.027955 1.083969 17 H 2.529577 2.734663 2.146984 3.764777 1.085371 18 O 1.454298 2.101619 2.193806 2.493895 2.885627 19 O 1.429122 4.182592 3.721173 4.875253 2.916783 16 17 18 19 16 H 0.000000 17 H 1.792029 0.000000 18 O 3.709235 2.877634 0.000000 19 O 3.012960 2.813335 2.595411 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 3.096864 0.258641 -0.485449 2 6 0 2.169655 1.192257 -0.157579 3 6 0 0.892535 0.817668 0.437568 4 6 0 0.582053 -0.600619 0.572564 5 6 0 1.558533 -1.554749 0.054415 6 6 0 2.769847 -1.148725 -0.399898 7 1 0 4.098760 0.532238 -0.807655 8 1 0 2.335050 2.251462 -0.356110 9 1 0 1.279083 -2.607083 0.063641 10 1 0 3.522771 -1.863903 -0.731351 11 16 0 -2.032627 -0.167435 -0.579252 12 6 0 -0.011407 1.782386 0.797073 13 1 0 -0.820811 1.622181 1.500099 14 1 0 0.087152 2.810181 0.467676 15 6 0 -0.626107 -1.033064 1.061098 16 1 0 -0.889743 -2.084389 1.075285 17 1 0 -1.200796 -0.470889 1.790290 18 8 0 -1.530770 1.196694 -0.531576 19 8 0 -3.279388 -0.670896 -0.094997 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0732524 0.6758018 0.5743277 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 336.6289604040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\TS xylxlene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006360 0.001114 -0.002340 Ang= -0.79 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) = -0.222918252496E-02 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000477931 0.001135978 0.002120165 2 6 -0.000434175 -0.001493900 -0.005536241 3 6 0.001379898 0.000460984 0.003350804 4 6 0.000023095 -0.000054581 0.000952108 5 6 0.000920780 0.000696921 -0.001559809 6 6 -0.001052664 -0.000760613 0.001031086 7 1 -0.000739197 0.000186443 -0.002587643 8 1 0.001521802 0.000235295 0.003584443 9 1 0.000503932 -0.000240788 0.001243456 10 1 -0.000056539 -0.000035936 -0.000172928 11 16 -0.000473506 0.000324083 0.000925668 12 6 -0.002928412 -0.001112132 -0.003435366 13 1 -0.000073909 0.000281195 -0.000181610 14 1 0.000573948 0.000481377 0.001925706 15 6 0.000423380 -0.001045663 -0.000281799 16 1 0.000238242 0.000185818 0.000341756 17 1 -0.000563479 0.000728248 -0.001036119 18 8 0.001163817 -0.000030337 -0.000345557 19 8 0.000050919 0.000057606 -0.000338121 ------------------------------------------------------------------- Cartesian Forces: Max 0.005536241 RMS 0.001429685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002161628 RMS 0.000679181 Search for a saddle point. Step number 21 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.36837 0.00399 0.00791 0.01079 0.01428 Eigenvalues --- 0.01615 0.02060 0.02231 0.02341 0.02664 Eigenvalues --- 0.02737 0.03009 0.03114 0.03354 0.04137 Eigenvalues --- 0.06728 0.07141 0.07797 0.08934 0.09861 Eigenvalues --- 0.10934 0.11083 0.11394 0.11802 0.12504 Eigenvalues --- 0.13797 0.14738 0.15487 0.16249 0.17636 Eigenvalues --- 0.19932 0.23617 0.24225 0.25175 0.25559 Eigenvalues --- 0.26314 0.26520 0.26595 0.27736 0.28137 Eigenvalues --- 0.34526 0.43728 0.45138 0.48594 0.50736 Eigenvalues --- 0.52884 0.54404 0.55573 0.67782 0.73613 Eigenvalues --- 1.22170 Eigenvectors required to have negative eigenvalues: R17 A29 R13 A22 D22 1 0.61811 0.48789 -0.27108 0.17780 -0.17061 D28 R9 D21 D30 D20 1 0.16661 -0.15643 -0.15040 0.13100 -0.11984 RFO step: Lambda0=1.738438998D-06 Lambda=-2.78988608D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07624767 RMS(Int)= 0.00296719 Iteration 2 RMS(Cart)= 0.00391243 RMS(Int)= 0.00030638 Iteration 3 RMS(Cart)= 0.00000997 RMS(Int)= 0.00030630 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56255 -0.00141 0.00000 -0.01114 -0.01118 2.55137 R2 2.73517 0.00024 0.00000 0.00597 0.00578 2.74095 R3 2.05491 0.00002 0.00000 0.00097 0.00097 2.05589 R4 2.75508 0.00067 0.00000 0.00689 0.00703 2.76211 R5 2.06031 0.00000 0.00000 0.00119 0.00119 2.06150 R6 2.75548 0.00018 0.00000 0.00116 0.00134 2.75682 R7 2.58902 0.00075 0.00000 0.00814 0.00814 2.59716 R8 2.75949 0.00012 0.00000 0.00605 0.00608 2.76557 R9 2.59473 -0.00034 0.00000 -0.00452 -0.00452 2.59021 R10 2.56233 -0.00144 0.00000 -0.00978 -0.00993 2.55240 R11 2.05762 0.00005 0.00000 0.00135 0.00135 2.05897 R12 2.05992 0.00004 0.00000 0.00033 0.00033 2.06025 R13 2.74822 -0.00028 0.00000 0.00318 0.00318 2.75140 R14 2.70065 -0.00016 0.00000 -0.00345 -0.00345 2.69720 R15 2.04846 -0.00011 0.00000 -0.00349 -0.00349 2.04497 R16 2.04805 0.00004 0.00000 0.00067 0.00067 2.04872 R17 3.97148 -0.00077 0.00000 -0.04226 -0.04226 3.92923 R18 2.04840 -0.00025 0.00000 -0.00357 -0.00357 2.04484 R19 2.05105 -0.00005 0.00000 0.00007 0.00007 2.05112 A1 2.09517 0.00017 0.00000 0.00349 0.00272 2.09789 A2 2.12752 -0.00008 0.00000 0.00188 0.00214 2.12966 A3 2.06046 -0.00009 0.00000 -0.00517 -0.00491 2.05555 A4 2.11855 0.00029 0.00000 0.00824 0.00753 2.12607 A5 2.11895 -0.00019 0.00000 -0.00094 -0.00112 2.11783 A6 2.04523 -0.00008 0.00000 -0.00590 -0.00607 2.03915 A7 2.06488 -0.00062 0.00000 -0.00506 -0.00620 2.05869 A8 2.09921 0.00027 0.00000 0.00305 0.00203 2.10124 A9 2.11779 0.00032 0.00000 -0.00203 -0.00301 2.11478 A10 2.04913 0.00006 0.00000 0.00235 0.00201 2.05115 A11 2.12544 0.00013 0.00000 -0.00027 -0.00028 2.12516 A12 2.10465 -0.00021 0.00000 -0.00440 -0.00439 2.10025 A13 2.11837 0.00021 0.00000 0.00551 0.00493 2.12330 A14 2.04526 -0.00008 0.00000 -0.00624 -0.00596 2.03930 A15 2.11943 -0.00014 0.00000 0.00070 0.00099 2.12041 A16 2.10925 0.00001 0.00000 -0.00083 -0.00165 2.10760 A17 2.05321 0.00004 0.00000 -0.00175 -0.00138 2.05183 A18 2.12054 -0.00006 0.00000 0.00282 0.00319 2.12373 A19 2.24003 0.00022 0.00000 0.00852 0.00852 2.24855 A20 2.16370 0.00045 0.00000 0.00438 0.00402 2.16772 A21 2.12706 -0.00008 0.00000 -0.00212 -0.00246 2.12461 A22 1.68592 0.00029 0.00000 -0.01066 -0.01065 1.67527 A23 1.98797 -0.00047 0.00000 -0.00735 -0.00809 1.97988 A24 1.39896 0.00026 0.00000 0.03818 0.03813 1.43709 A25 1.70913 0.00045 0.00000 0.02508 0.02513 1.73426 A26 2.12248 0.00006 0.00000 0.00448 0.00410 2.12658 A27 2.14338 0.00004 0.00000 0.00199 0.00161 2.14498 A28 1.94420 0.00017 0.00000 0.01226 0.01185 1.95605 A29 2.13130 0.00025 0.00000 -0.01244 -0.01244 2.11886 D1 0.13159 -0.00077 0.00000 -0.08881 -0.08890 0.04268 D2 -2.97658 -0.00176 0.00000 -0.13974 -0.13981 -3.11639 D3 -2.99988 -0.00118 0.00000 -0.11312 -0.11324 -3.11312 D4 0.17513 -0.00216 0.00000 -0.16404 -0.16414 0.01099 D5 -0.04410 0.00042 0.00000 0.04136 0.04128 -0.00282 D6 3.07682 0.00022 0.00000 0.05444 0.05442 3.13123 D7 3.08776 0.00081 0.00000 0.06478 0.06464 -3.13079 D8 -0.07451 0.00061 0.00000 0.07786 0.07778 0.00326 D9 -0.08853 0.00033 0.00000 0.05481 0.05485 -0.03368 D10 3.10722 0.00086 0.00000 0.13857 0.13863 -3.03734 D11 3.02099 0.00127 0.00000 0.10375 0.10365 3.12464 D12 -0.06644 0.00180 0.00000 0.18751 0.18743 0.12099 D13 -0.03776 0.00048 0.00000 0.02503 0.02496 -0.01281 D14 -3.08422 0.00063 0.00000 0.05299 0.05296 -3.03125 D15 3.04907 -0.00005 0.00000 -0.05950 -0.05935 2.98972 D16 0.00261 0.00010 0.00000 -0.03154 -0.03134 -0.02872 D17 -2.80110 -0.00051 0.00000 -0.06633 -0.06644 -2.86754 D18 0.23293 -0.00174 0.00000 -0.12804 -0.12809 0.10483 D19 2.04130 -0.00103 0.00000 -0.10543 -0.10552 1.93577 D20 0.39632 0.00006 0.00000 0.02010 0.02016 0.41648 D21 -2.85284 -0.00117 0.00000 -0.04161 -0.04149 -2.89433 D22 -1.04447 -0.00045 0.00000 -0.01900 -0.01892 -1.06339 D23 0.12398 -0.00085 0.00000 -0.07207 -0.07198 0.05200 D24 -3.03473 -0.00076 0.00000 -0.07432 -0.07428 -3.10902 D25 -3.11156 -0.00098 0.00000 -0.09945 -0.09934 3.07229 D26 0.01291 -0.00088 0.00000 -0.10169 -0.10165 -0.08873 D27 3.04158 0.00029 0.00000 0.00688 0.00684 3.04842 D28 -0.53631 0.00110 0.00000 0.06301 0.06308 -0.47323 D29 -0.00189 0.00043 0.00000 0.03535 0.03527 0.03339 D30 2.70341 0.00123 0.00000 0.09147 0.09152 2.79492 D31 -0.08638 0.00041 0.00000 0.04100 0.04102 -0.04536 D32 3.07670 0.00061 0.00000 0.02747 0.02738 3.10409 D33 3.07307 0.00031 0.00000 0.04340 0.04349 3.11656 D34 -0.04704 0.00051 0.00000 0.02987 0.02986 -0.01718 D35 1.85278 0.00062 0.00000 -0.06299 -0.06299 1.78979 D36 0.93079 0.00072 0.00000 0.07919 0.07921 1.01000 D37 -1.22336 0.00029 0.00000 0.07243 0.07280 -1.15056 D38 3.08726 0.00081 0.00000 0.08019 0.07980 -3.11612 Item Value Threshold Converged? Maximum Force 0.002162 0.000450 NO RMS Force 0.000679 0.000300 NO Maximum Displacement 0.354004 0.001800 NO RMS Displacement 0.076300 0.001200 NO Predicted change in Energy=-1.771342D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.314901 2.114022 -0.248805 2 6 0 -1.233174 3.000094 0.192204 3 6 0 -2.510385 2.569238 0.757452 4 6 0 -2.793176 1.138590 0.796312 5 6 0 -1.780969 0.234070 0.249461 6 6 0 -0.600139 0.692194 -0.219668 7 1 0 0.647342 2.430013 -0.646080 8 1 0 -1.047537 4.074514 0.157212 9 1 0 -2.016899 -0.829622 0.255490 10 1 0 0.167977 0.015802 -0.595318 11 16 0 -5.323604 1.596815 -0.520642 12 6 0 -3.473323 3.493771 1.084323 13 1 0 -4.325535 3.286297 1.718150 14 1 0 -3.357635 4.545463 0.847866 15 6 0 -4.013691 0.654795 1.190076 16 1 0 -4.253552 -0.399130 1.139028 17 1 0 -4.667870 1.189461 1.871463 18 8 0 -4.809234 2.954810 -0.415069 19 8 0 -6.600825 1.090932 -0.133391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350125 0.000000 3 C 2.457626 1.461647 0.000000 4 C 2.861046 2.502749 1.458847 0.000000 5 C 2.435538 2.820327 2.498622 1.463477 0.000000 6 C 1.450450 2.428328 2.850806 2.457823 1.350673 7 H 1.087929 2.136365 3.458399 3.947839 3.394238 8 H 2.131932 1.090900 2.183132 3.474961 3.910938 9 H 3.437463 3.909598 3.470986 2.183793 1.089560 10 H 2.180773 3.389604 3.940006 3.459149 2.135341 11 S 5.042669 4.382803 3.239342 2.889188 3.873035 12 C 3.695479 2.461272 1.374357 2.468284 3.766525 13 H 4.618260 3.460219 2.175289 2.794736 4.236502 14 H 4.046334 2.707654 2.152086 3.453701 4.629478 15 C 4.228566 3.771930 2.472283 1.370680 2.459027 16 H 4.873909 4.644770 3.463443 2.148194 2.702950 17 H 4.929370 4.230301 2.792767 2.161716 3.446427 18 O 4.575325 3.627539 2.609249 2.971631 4.124854 19 O 6.369684 5.706364 4.439672 3.919797 4.910377 6 7 8 9 10 6 C 0.000000 7 H 2.181297 0.000000 8 H 3.432535 2.494450 0.000000 9 H 2.132817 4.305373 4.999987 0.000000 10 H 1.090239 2.461867 4.303130 2.492448 0.000000 11 S 4.818718 6.030105 4.988309 4.174239 5.715124 12 C 4.219528 4.594100 2.661058 4.636794 5.308157 13 H 4.935897 5.572460 3.715249 4.940643 6.019960 14 H 4.857066 4.769365 2.456694 5.571357 5.918661 15 C 3.693388 5.314894 4.643205 2.657841 4.591545 16 H 4.047773 5.933753 5.590705 2.443067 4.767603 17 H 4.600711 6.010697 4.936497 3.703472 5.554088 18 O 4.782687 5.486621 3.966309 4.750653 5.782983 19 O 6.014537 7.388634 6.310722 4.985191 6.869203 11 12 13 14 15 11 S 0.000000 12 C 3.098048 0.000000 13 H 2.977026 1.082149 0.000000 14 H 3.798997 1.084136 1.811000 0.000000 15 C 2.351559 2.891880 2.702020 3.960406 0.000000 16 H 2.807723 3.970697 3.731345 5.033532 1.082080 17 H 2.513582 2.712265 2.130123 3.745293 1.085406 18 O 1.455978 2.079258 2.212345 2.496463 2.915381 19 O 1.427295 4.127679 3.663984 4.838898 2.938544 16 17 18 19 16 H 0.000000 17 H 1.797704 0.000000 18 O 3.738036 2.892174 0.000000 19 O 3.057617 2.786658 2.600611 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 3.029175 0.271707 -0.559685 2 6 0 2.143729 1.194638 -0.127223 3 6 0 0.885044 0.814988 0.511515 4 6 0 0.582569 -0.606779 0.635291 5 6 0 1.557129 -1.555104 0.094292 6 6 0 2.723980 -1.141704 -0.445963 7 1 0 3.978533 0.550577 -1.011947 8 1 0 2.343931 2.262555 -0.224872 9 1 0 1.305628 -2.612908 0.164563 10 1 0 3.465331 -1.849362 -0.817770 11 16 0 -1.993765 -0.172270 -0.598042 12 6 0 -0.049239 1.771320 0.829955 13 1 0 -0.877094 1.610885 1.508160 14 1 0 0.072274 2.807552 0.535325 15 6 0 -0.627483 -1.048944 1.103295 16 1 0 -0.885162 -2.099815 1.116274 17 1 0 -1.244301 -0.469303 1.782749 18 8 0 -1.454969 1.180269 -0.583515 19 8 0 -3.261073 -0.635844 -0.133069 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0243313 0.6885600 0.5893084 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2132912584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\TS xylxlene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001579 0.001508 -0.000018 Ang= -0.25 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) = -0.356432446517E-02 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002489392 -0.003623708 -0.001757375 2 6 -0.004018961 0.002801171 0.002485396 3 6 -0.001649332 0.002760142 -0.000627656 4 6 0.000756326 0.000048207 -0.000461657 5 6 -0.003469679 -0.000852411 0.002096143 6 6 0.003080962 0.002080396 -0.001406850 7 1 0.000007296 0.000026851 0.000082754 8 1 -0.000043283 0.000027942 0.000084463 9 1 0.000263334 -0.000030493 0.000471123 10 1 -0.000078234 0.000039019 -0.000180780 11 16 0.001136112 0.001890262 -0.000867039 12 6 0.004295387 -0.002804863 -0.000913782 13 1 -0.000510704 -0.000430144 -0.000153994 14 1 -0.000245151 -0.000147303 0.000049670 15 6 -0.001016952 0.001005501 -0.000745451 16 1 -0.000193457 -0.000133340 0.000447342 17 1 0.000338879 -0.000686183 0.000658369 18 8 -0.000665120 -0.002009118 0.000653649 19 8 -0.000476816 0.000038070 0.000085676 ------------------------------------------------------------------- Cartesian Forces: Max 0.004295387 RMS 0.001565870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005078029 RMS 0.000974983 Search for a saddle point. Step number 22 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 10 11 14 16 17 18 19 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.36654 0.00454 0.00495 0.01035 0.01351 Eigenvalues --- 0.01617 0.01954 0.02235 0.02356 0.02650 Eigenvalues --- 0.02734 0.03010 0.03066 0.03334 0.04169 Eigenvalues --- 0.06677 0.07158 0.07866 0.08957 0.10039 Eigenvalues --- 0.10935 0.11083 0.11410 0.11762 0.12488 Eigenvalues --- 0.13768 0.14694 0.15507 0.16234 0.17567 Eigenvalues --- 0.19938 0.23644 0.24374 0.25181 0.25556 Eigenvalues --- 0.26317 0.26524 0.26618 0.27737 0.28143 Eigenvalues --- 0.34732 0.43866 0.45217 0.48872 0.50778 Eigenvalues --- 0.52920 0.54418 0.55686 0.67875 0.73627 Eigenvalues --- 1.22363 Eigenvectors required to have negative eigenvalues: R17 A29 R13 A22 D22 1 -0.63187 -0.48307 0.26891 -0.17647 0.16448 D28 R9 D21 D20 D19 1 -0.15856 0.15711 0.14449 0.12088 0.11927 RFO step: Lambda0=4.888202698D-06 Lambda=-6.51010624D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04093823 RMS(Int)= 0.00097254 Iteration 2 RMS(Cart)= 0.00135423 RMS(Int)= 0.00021135 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00021135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55137 0.00404 0.00000 0.01826 0.01845 2.56982 R2 2.74095 -0.00086 0.00000 -0.01167 -0.01159 2.72937 R3 2.05589 -0.00002 0.00000 -0.00051 -0.00051 2.05538 R4 2.76211 -0.00167 0.00000 -0.01025 -0.01013 2.75198 R5 2.06150 0.00002 0.00000 -0.00053 -0.00053 2.06097 R6 2.75682 -0.00050 0.00000 0.01004 0.00996 2.76678 R7 2.59716 -0.00508 0.00000 -0.02083 -0.02083 2.57633 R8 2.76557 -0.00074 0.00000 -0.01155 -0.01174 2.75383 R9 2.59021 0.00081 0.00000 0.00468 0.00468 2.59489 R10 2.55240 0.00359 0.00000 0.01722 0.01710 2.56951 R11 2.05897 -0.00002 0.00000 -0.00045 -0.00045 2.05852 R12 2.06025 -0.00002 0.00000 -0.00034 -0.00034 2.05991 R13 2.75140 -0.00197 0.00000 -0.00936 -0.00936 2.74204 R14 2.69720 0.00044 0.00000 0.00255 0.00255 2.69974 R15 2.04497 0.00039 0.00000 0.00333 0.00333 2.04829 R16 2.04872 -0.00018 0.00000 -0.00174 -0.00174 2.04698 R17 3.92923 0.00012 0.00000 0.03055 0.03055 3.95978 R18 2.04484 0.00015 0.00000 0.00341 0.00341 2.04824 R19 2.05112 -0.00013 0.00000 0.00078 0.00078 2.05190 A1 2.09789 -0.00042 0.00000 -0.00016 -0.00051 2.09738 A2 2.12966 0.00017 0.00000 -0.00586 -0.00582 2.12384 A3 2.05555 0.00025 0.00000 0.00632 0.00636 2.06192 A4 2.12607 -0.00053 0.00000 -0.00108 -0.00133 2.12475 A5 2.11783 0.00035 0.00000 -0.00378 -0.00370 2.11414 A6 2.03915 0.00019 0.00000 0.00506 0.00514 2.04430 A7 2.05869 0.00125 0.00000 0.00277 0.00226 2.06095 A8 2.10124 0.00004 0.00000 0.00238 0.00262 2.10386 A9 2.11478 -0.00127 0.00000 -0.00615 -0.00590 2.10888 A10 2.05115 0.00011 0.00000 0.00070 -0.00014 2.05101 A11 2.12516 -0.00057 0.00000 -0.00261 -0.00221 2.12294 A12 2.10025 0.00050 0.00000 0.00263 0.00304 2.10329 A13 2.12330 -0.00022 0.00000 0.00148 0.00061 2.12391 A14 2.03930 0.00016 0.00000 0.00527 0.00568 2.04498 A15 2.12041 0.00006 0.00000 -0.00692 -0.00651 2.11390 A16 2.10760 -0.00017 0.00000 0.00078 0.00014 2.10774 A17 2.05183 0.00007 0.00000 0.00476 0.00500 2.05683 A18 2.12373 0.00011 0.00000 -0.00541 -0.00517 2.11856 A19 2.24855 -0.00051 0.00000 -0.00152 -0.00152 2.24702 A20 2.16772 -0.00045 0.00000 -0.00657 -0.00677 2.16095 A21 2.12461 0.00046 0.00000 0.00942 0.00926 2.13386 A22 1.67527 0.00013 0.00000 -0.00711 -0.00711 1.66816 A23 1.97988 0.00004 0.00000 0.00217 0.00196 1.98185 A24 1.43709 0.00023 0.00000 -0.01563 -0.01570 1.42139 A25 1.73426 -0.00071 0.00000 -0.01038 -0.01032 1.72393 A26 2.12658 0.00018 0.00000 -0.00171 -0.00202 2.12456 A27 2.14498 0.00003 0.00000 0.00110 0.00079 2.14577 A28 1.95605 -0.00049 0.00000 -0.01439 -0.01472 1.94133 A29 2.11886 0.00243 0.00000 0.00086 0.00086 2.11972 D1 0.04268 -0.00035 0.00000 -0.04329 -0.04321 -0.00053 D2 -3.11639 -0.00010 0.00000 -0.02864 -0.02859 3.13821 D3 -3.11312 -0.00017 0.00000 -0.01810 -0.01810 -3.13122 D4 0.01099 0.00008 0.00000 -0.00344 -0.00347 0.00752 D5 -0.00282 -0.00002 0.00000 0.00253 0.00257 -0.00025 D6 3.13123 0.00013 0.00000 0.02119 0.02130 -3.13065 D7 -3.13079 -0.00019 0.00000 -0.02152 -0.02157 3.13082 D8 0.00326 -0.00004 0.00000 -0.00286 -0.00284 0.00043 D9 -0.03368 0.00034 0.00000 0.01529 0.01533 -0.01835 D10 -3.03734 0.00023 0.00000 0.02377 0.02383 -3.01351 D11 3.12464 0.00010 0.00000 0.00134 0.00134 3.12598 D12 0.12099 -0.00001 0.00000 0.00983 0.00984 0.13083 D13 -0.01281 -0.00002 0.00000 0.04943 0.04946 0.03665 D14 -3.03125 -0.00044 0.00000 0.04266 0.04269 -2.98856 D15 2.98972 0.00020 0.00000 0.04159 0.04164 3.03136 D16 -0.02872 -0.00022 0.00000 0.03482 0.03487 0.00615 D17 -2.86754 -0.00037 0.00000 -0.04672 -0.04672 -2.91426 D18 0.10483 -0.00008 0.00000 -0.00803 -0.00802 0.09682 D19 1.93577 -0.00072 0.00000 -0.02274 -0.02281 1.91297 D20 0.41648 -0.00068 0.00000 -0.03870 -0.03866 0.37782 D21 -2.89433 -0.00039 0.00000 -0.00001 0.00004 -2.89429 D22 -1.06339 -0.00103 0.00000 -0.01472 -0.01475 -1.07814 D23 0.05200 -0.00032 0.00000 -0.09088 -0.09081 -0.03881 D24 -3.10902 -0.00034 0.00000 -0.10115 -0.10114 3.07303 D25 3.07229 0.00002 0.00000 -0.08460 -0.08451 2.98777 D26 -0.08873 0.00000 0.00000 -0.09487 -0.09484 -0.18357 D27 3.04842 0.00045 0.00000 0.00745 0.00736 3.05578 D28 -0.47323 -0.00056 0.00000 -0.04498 -0.04497 -0.51819 D29 0.03339 0.00004 0.00000 0.00064 0.00063 0.03402 D30 2.79492 -0.00097 0.00000 -0.05179 -0.05170 2.74322 D31 -0.04536 0.00036 0.00000 0.06601 0.06604 0.02068 D32 3.10409 0.00021 0.00000 0.04652 0.04659 -3.13250 D33 3.11656 0.00039 0.00000 0.07662 0.07663 -3.08999 D34 -0.01718 0.00023 0.00000 0.05713 0.05718 0.04001 D35 1.78979 0.00021 0.00000 0.01847 0.01847 1.80827 D36 1.01000 -0.00049 0.00000 0.00656 0.00659 1.01659 D37 -1.15056 -0.00003 0.00000 0.01311 0.01312 -1.13745 D38 -3.11612 -0.00015 0.00000 0.01202 0.01200 -3.10413 Item Value Threshold Converged? Maximum Force 0.005078 0.000450 NO RMS Force 0.000975 0.000300 NO Maximum Displacement 0.240080 0.001800 NO RMS Displacement 0.040969 0.001200 NO Predicted change in Energy=-3.476967D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.332501 2.112692 -0.288781 2 6 0 -1.239679 3.003793 0.193157 3 6 0 -2.504111 2.572260 0.772597 4 6 0 -2.793314 1.137359 0.805141 5 6 0 -1.770765 0.232789 0.295469 6 6 0 -0.607543 0.695826 -0.234967 7 1 0 0.615728 2.435415 -0.712716 8 1 0 -1.046793 4.076803 0.163262 9 1 0 -1.963769 -0.835758 0.382535 10 1 0 0.150392 0.014921 -0.622437 11 16 0 -5.308659 1.611286 -0.541599 12 6 0 -3.458191 3.485168 1.111730 13 1 0 -4.322387 3.255246 1.724232 14 1 0 -3.355134 4.539811 0.887087 15 6 0 -4.028345 0.659612 1.168478 16 1 0 -4.268517 -0.396127 1.118133 17 1 0 -4.681027 1.178593 1.863935 18 8 0 -4.793144 2.961845 -0.416288 19 8 0 -6.599370 1.110596 -0.188903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359888 0.000000 3 C 2.460410 1.456284 0.000000 4 C 2.864183 2.504373 1.464117 0.000000 5 C 2.438029 2.823293 2.497713 1.457264 0.000000 6 C 1.444318 2.430966 2.851869 2.460563 1.359724 7 H 1.087662 2.141540 3.458074 3.951001 3.400492 8 H 2.138291 1.090618 2.181448 3.478890 3.913829 9 H 3.435849 3.911819 3.472564 2.181727 1.089323 10 H 2.178337 3.395709 3.941127 3.458793 2.140295 11 S 5.007742 4.362974 3.242849 2.892279 3.888139 12 C 3.689859 2.448937 1.363334 2.459322 3.753885 13 H 4.612683 3.451161 2.162917 2.769159 4.205638 14 H 4.050911 2.704818 2.146766 3.449498 4.627167 15 C 4.230166 3.771352 2.477545 1.373155 2.457842 16 H 4.875018 4.646386 3.470424 2.150759 2.703900 17 H 4.941296 4.238601 2.805760 2.164765 3.438642 18 O 4.542539 3.605593 2.608619 2.969842 4.133899 19 O 6.347269 5.697057 4.453323 3.933815 4.931591 6 7 8 9 10 6 C 0.000000 7 H 2.179634 0.000000 8 H 3.432569 2.495089 0.000000 9 H 2.136915 4.307429 5.002218 0.000000 10 H 1.090059 2.466470 4.306908 2.490643 0.000000 11 S 4.799227 5.983881 4.973842 4.246215 5.688247 12 C 4.209538 4.585564 2.657905 4.629840 5.298284 13 H 4.918248 5.567389 3.720363 4.909129 6.001026 14 H 4.856386 4.770282 2.463074 5.575591 5.919628 15 C 3.697682 5.315992 4.645137 2.667641 4.591823 16 H 4.052896 5.935106 5.594496 2.458911 4.767106 17 H 4.607790 6.022819 4.949703 3.692648 5.556869 18 O 4.763085 5.442508 3.951475 4.802632 5.758941 19 O 6.006342 7.354397 6.305039 5.060004 6.851842 11 12 13 14 15 11 S 0.000000 12 C 3.109528 0.000000 13 H 2.968051 1.083909 0.000000 14 H 3.799167 1.083217 1.812870 0.000000 15 C 2.338643 2.883065 2.670701 3.948207 0.000000 16 H 2.804695 3.964987 3.701727 5.025051 1.083883 17 H 2.523438 2.716879 2.112020 3.742995 1.085816 18 O 1.451023 2.095426 2.211227 2.501327 2.897703 19 O 1.428643 4.146956 3.666642 4.841729 2.942116 16 17 18 19 16 H 0.000000 17 H 1.790566 0.000000 18 O 3.729029 2.896891 0.000000 19 O 3.067806 2.810482 2.596397 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 3.003175 0.271803 -0.607407 2 6 0 2.130713 1.199580 -0.130610 3 6 0 0.889793 0.816816 0.528459 4 6 0 0.584869 -0.610150 0.648577 5 6 0 1.571094 -1.554486 0.139451 6 6 0 2.713619 -1.136274 -0.467662 7 1 0 3.934259 0.558495 -1.091038 8 1 0 2.335120 2.266715 -0.224892 9 1 0 1.369318 -2.614242 0.290542 10 1 0 3.444045 -1.847135 -0.854165 11 16 0 -1.985143 -0.168803 -0.602632 12 6 0 -0.035977 1.759760 0.863848 13 1 0 -0.873105 1.574140 1.526887 14 1 0 0.069305 2.799921 0.580409 15 6 0 -0.637433 -1.050536 1.093091 16 1 0 -0.892641 -2.103830 1.108630 17 1 0 -1.250205 -0.487177 1.790324 18 8 0 -1.447772 1.178686 -0.571422 19 8 0 -3.263843 -0.631825 -0.164961 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0106150 0.6899997 0.5924765 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2798361698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\TS xylxlene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001612 -0.000303 -0.000160 Ang= -0.19 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) = -0.343114136376E-02 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003736690 0.005511657 0.002114493 2 6 0.005591374 -0.003616361 -0.003280263 3 6 0.002569304 -0.006926572 -0.002101457 4 6 -0.001029168 0.001941951 0.001929233 5 6 0.005928746 0.000650996 -0.002971407 6 6 -0.004789742 -0.003164654 0.002942842 7 1 -0.000194162 0.000004991 -0.000131450 8 1 0.000078427 -0.000123998 0.000092104 9 1 -0.000561462 0.000128882 -0.001103737 10 1 0.000057036 -0.000002535 0.000342327 11 16 -0.001063883 -0.001727325 -0.000960038 12 6 -0.004851045 0.003869510 0.001316032 13 1 -0.000160368 0.000709030 0.000528762 14 1 -0.000021379 0.000554677 0.000487585 15 6 0.001490538 -0.000301401 0.001700821 16 1 0.000098727 0.000522807 -0.000501304 17 1 -0.000141538 0.000430697 -0.000868698 18 8 0.000183836 0.001381881 0.000399226 19 8 0.000551449 0.000155767 0.000064929 ------------------------------------------------------------------- Cartesian Forces: Max 0.006926572 RMS 0.002350814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007519071 RMS 0.001333327 Search for a saddle point. Step number 23 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 14 16 17 18 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.35505 -0.00316 0.00563 0.00943 0.01087 Eigenvalues --- 0.01629 0.02084 0.02175 0.02407 0.02700 Eigenvalues --- 0.02798 0.03008 0.03126 0.03353 0.04196 Eigenvalues --- 0.06514 0.07172 0.07656 0.08868 0.10264 Eigenvalues --- 0.10934 0.11084 0.11442 0.11793 0.12514 Eigenvalues --- 0.13799 0.14681 0.15495 0.16232 0.17554 Eigenvalues --- 0.19689 0.23751 0.24856 0.25258 0.25567 Eigenvalues --- 0.26321 0.26530 0.26733 0.27733 0.28144 Eigenvalues --- 0.35048 0.43863 0.45102 0.49511 0.51056 Eigenvalues --- 0.52958 0.54461 0.56370 0.68016 0.73700 Eigenvalues --- 1.22136 Eigenvectors required to have negative eigenvalues: R17 A29 R13 A22 R9 1 0.64281 0.48865 -0.27827 0.16936 -0.15543 D22 D28 D21 D19 D20 1 -0.14987 0.14529 -0.13293 -0.11851 -0.11657 RFO step: Lambda0=7.043975184D-06 Lambda=-3.16273799D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07093012 RMS(Int)= 0.03161710 Iteration 2 RMS(Cart)= 0.04979328 RMS(Int)= 0.00392877 Iteration 3 RMS(Cart)= 0.00624094 RMS(Int)= 0.00020542 Iteration 4 RMS(Cart)= 0.00010108 RMS(Int)= 0.00018912 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00018912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56982 -0.00611 0.00000 -0.05117 -0.05105 2.51876 R2 2.72937 0.00168 0.00000 0.03182 0.03187 2.76124 R3 2.05538 -0.00012 0.00000 0.00098 0.00098 2.05637 R4 2.75198 0.00171 0.00000 0.02910 0.02916 2.78114 R5 2.06097 -0.00011 0.00000 0.00051 0.00051 2.06148 R6 2.76678 -0.00205 0.00000 -0.04053 -0.04058 2.72620 R7 2.57633 0.00752 0.00000 0.04525 0.04525 2.62158 R8 2.75383 0.00143 0.00000 0.02377 0.02364 2.77747 R9 2.59489 -0.00144 0.00000 -0.00086 -0.00086 2.59403 R10 2.56951 -0.00554 0.00000 -0.04966 -0.04972 2.51978 R11 2.05852 -0.00012 0.00000 0.00054 0.00054 2.05906 R12 2.05991 -0.00008 0.00000 0.00126 0.00126 2.06117 R13 2.74204 0.00172 0.00000 -0.00221 -0.00221 2.73982 R14 2.69974 -0.00054 0.00000 0.00450 0.00450 2.70424 R15 2.04829 0.00028 0.00000 0.00120 0.00120 2.04949 R16 2.04698 0.00044 0.00000 -0.00179 -0.00179 2.04519 R17 3.95978 0.00062 0.00000 -0.03405 -0.03405 3.92573 R18 2.04824 -0.00051 0.00000 -0.00746 -0.00746 2.04078 R19 2.05190 -0.00027 0.00000 -0.00681 -0.00681 2.04509 A1 2.09738 0.00042 0.00000 0.00285 0.00263 2.10001 A2 2.12384 -0.00024 0.00000 0.00833 0.00808 2.13192 A3 2.06192 -0.00018 0.00000 -0.01155 -0.01179 2.05013 A4 2.12475 0.00008 0.00000 -0.00171 -0.00180 2.12294 A5 2.11414 -0.00010 0.00000 0.00978 0.00966 2.12379 A6 2.04430 0.00001 0.00000 -0.00800 -0.00813 2.03617 A7 2.06095 -0.00056 0.00000 -0.00470 -0.00500 2.05595 A8 2.10386 0.00050 0.00000 -0.01779 -0.01783 2.08603 A9 2.10888 0.00010 0.00000 0.01820 0.01806 2.12694 A10 2.05101 -0.00014 0.00000 0.00682 0.00641 2.05742 A11 2.12294 -0.00045 0.00000 -0.01133 -0.01123 2.11171 A12 2.10329 0.00057 0.00000 0.00668 0.00678 2.11007 A13 2.12391 -0.00024 0.00000 -0.00676 -0.00725 2.11666 A14 2.04498 0.00006 0.00000 -0.00843 -0.00838 2.03660 A15 2.11390 0.00018 0.00000 0.01439 0.01443 2.12833 A16 2.10774 0.00045 0.00000 0.00175 0.00157 2.10930 A17 2.05683 -0.00017 0.00000 -0.01178 -0.01170 2.04513 A18 2.11856 -0.00028 0.00000 0.00996 0.01004 2.12860 A19 2.24702 -0.00004 0.00000 -0.02144 -0.02144 2.22559 A20 2.16095 0.00020 0.00000 -0.01648 -0.01639 2.14455 A21 2.13386 0.00027 0.00000 0.01020 0.01055 2.14442 A22 1.66816 0.00029 0.00000 -0.06379 -0.06388 1.60428 A23 1.98185 -0.00054 0.00000 0.00616 0.00571 1.98755 A24 1.42139 0.00041 0.00000 0.02552 0.02508 1.44647 A25 1.72393 -0.00017 0.00000 0.04386 0.04401 1.76794 A26 2.12456 -0.00002 0.00000 -0.00473 -0.00484 2.11971 A27 2.14577 0.00005 0.00000 -0.00190 -0.00202 2.14376 A28 1.94133 0.00034 0.00000 -0.00348 -0.00361 1.93772 A29 2.11972 0.00118 0.00000 0.03623 0.03623 2.15595 D1 -0.00053 0.00015 0.00000 -0.02362 -0.02385 -0.02438 D2 3.13821 -0.00003 0.00000 0.00520 0.00510 -3.13987 D3 -3.13122 0.00002 0.00000 0.01743 0.01743 -3.11379 D4 0.00752 -0.00016 0.00000 0.04626 0.04639 0.05391 D5 -0.00025 0.00010 0.00000 -0.00326 -0.00338 -0.00363 D6 -3.13065 -0.00011 0.00000 0.00380 0.00363 -3.12702 D7 3.13082 0.00022 0.00000 -0.04275 -0.04265 3.08817 D8 0.00043 0.00001 0.00000 -0.03569 -0.03565 -0.03522 D9 -0.01835 -0.00002 0.00000 0.00509 0.00516 -0.01319 D10 -3.01351 -0.00031 0.00000 0.03637 0.03602 -2.97749 D11 3.12598 0.00016 0.00000 -0.02267 -0.02244 3.10355 D12 0.13083 -0.00013 0.00000 0.00862 0.00843 0.13925 D13 0.03665 -0.00036 0.00000 0.03745 0.03748 0.07413 D14 -2.98856 -0.00013 0.00000 0.01588 0.01601 -2.97256 D15 3.03136 -0.00004 0.00000 0.00290 0.00265 3.03401 D16 0.00615 0.00019 0.00000 -0.01866 -0.01882 -0.01267 D17 -2.91426 0.00036 0.00000 -0.05017 -0.05005 -2.96431 D18 0.09682 -0.00037 0.00000 -0.05093 -0.05094 0.04588 D19 1.91297 -0.00032 0.00000 -0.03826 -0.03848 1.87449 D20 0.37782 0.00012 0.00000 -0.01598 -0.01578 0.36204 D21 -2.89429 -0.00061 0.00000 -0.01673 -0.01667 -2.91096 D22 -1.07814 -0.00056 0.00000 -0.00406 -0.00421 -1.08235 D23 -0.03881 0.00061 0.00000 -0.06504 -0.06526 -0.10407 D24 3.07303 0.00074 0.00000 -0.09501 -0.09503 2.97800 D25 2.98777 0.00031 0.00000 -0.04499 -0.04507 2.94271 D26 -0.18357 0.00044 0.00000 -0.07497 -0.07483 -0.25840 D27 3.05578 -0.00053 0.00000 -0.06675 -0.06683 2.98896 D28 -0.51819 0.00061 0.00000 -0.09671 -0.09674 -0.61493 D29 0.03402 -0.00024 0.00000 -0.08891 -0.08888 -0.05486 D30 2.74322 0.00090 0.00000 -0.11886 -0.11879 2.62444 D31 0.02068 -0.00050 0.00000 0.04837 0.04825 0.06893 D32 -3.13250 -0.00028 0.00000 0.04092 0.04076 -3.09175 D33 -3.08999 -0.00063 0.00000 0.07992 0.08000 -3.00999 D34 0.04001 -0.00041 0.00000 0.07247 0.07251 0.11252 D35 1.80827 -0.00044 0.00000 -0.42967 -0.42967 1.37860 D36 1.01659 -0.00049 0.00000 0.29847 0.29873 1.31532 D37 -1.13745 -0.00066 0.00000 0.30730 0.30781 -0.82964 D38 -3.10413 -0.00018 0.00000 0.30270 0.30193 -2.80220 Item Value Threshold Converged? Maximum Force 0.007519 0.000450 NO RMS Force 0.001333 0.000300 NO Maximum Displacement 0.543110 0.001800 NO RMS Displacement 0.110148 0.001200 NO Predicted change in Energy=-1.176552D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.337864 2.134046 -0.278393 2 6 0 -1.236502 2.993979 0.200683 3 6 0 -2.513769 2.537528 0.771813 4 6 0 -2.776579 1.119079 0.784054 5 6 0 -1.713906 0.219079 0.313981 6 6 0 -0.589033 0.695786 -0.220245 7 1 0 0.619690 2.460475 -0.679237 8 1 0 -1.072614 4.071970 0.167257 9 1 0 -1.868110 -0.847212 0.476731 10 1 0 0.186870 0.038234 -0.614298 11 16 0 -5.435946 1.638123 -0.547934 12 6 0 -3.497174 3.467219 1.076995 13 1 0 -4.388202 3.217464 1.642615 14 1 0 -3.388061 4.525038 0.875943 15 6 0 -4.016769 0.632830 1.115411 16 1 0 -4.263487 -0.411488 0.993800 17 1 0 -4.648671 1.096707 1.861537 18 8 0 -4.663971 2.865275 -0.532930 19 8 0 -6.703030 1.397998 0.072280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332872 0.000000 3 C 2.449549 1.471716 0.000000 4 C 2.847153 2.495477 1.442641 0.000000 5 C 2.431358 2.817946 2.494914 1.469776 0.000000 6 C 1.461184 2.424476 2.842674 2.444003 1.333412 7 H 1.088182 2.122342 3.453990 3.933853 3.384672 8 H 2.119908 1.090890 2.190189 3.464606 3.908651 9 H 3.435078 3.902547 3.458382 2.187707 1.089606 10 H 2.186460 3.380327 3.932076 3.450455 2.123054 11 S 5.129233 4.475947 3.330132 3.019244 4.075557 12 C 3.687231 2.470328 1.387281 2.473628 3.783207 13 H 4.611866 3.473086 2.175801 2.781668 4.231719 14 H 4.043889 2.725679 2.173805 3.461634 4.654018 15 C 4.210782 3.760537 2.450499 1.372701 2.473188 16 H 4.848580 4.624810 3.436202 2.144184 2.712955 17 H 4.923254 4.242755 2.796653 2.160139 3.431910 18 O 4.394847 3.507462 2.536363 2.888926 4.052467 19 O 6.417170 5.696189 4.397474 4.000180 5.132214 6 7 8 9 10 6 C 0.000000 7 H 2.187649 0.000000 8 H 3.432582 2.485429 0.000000 9 H 2.121946 4.297232 4.992688 0.000000 10 H 1.090724 2.461463 4.297459 2.489438 0.000000 11 S 4.948529 6.112628 5.047155 4.467245 5.846375 12 C 4.221488 4.587642 2.659294 4.650643 5.309482 13 H 4.925728 5.571625 3.728269 4.922575 6.011027 14 H 4.868199 4.768970 2.463495 5.597383 5.927256 15 C 3.679309 5.296961 4.625444 2.686107 4.584323 16 H 4.025117 5.906998 5.564731 2.488984 4.753304 17 H 4.579870 6.005915 4.950855 3.664427 5.534671 18 O 4.627047 5.301163 3.852820 4.755923 5.615108 19 O 6.161138 7.437463 6.233838 5.346119 7.056278 11 12 13 14 15 11 S 0.000000 12 C 3.121670 0.000000 13 H 2.896652 1.084543 0.000000 14 H 3.815172 1.082270 1.815989 0.000000 15 C 2.406531 2.881877 2.663877 3.949925 0.000000 16 H 2.820019 3.954557 3.688605 5.014933 1.079935 17 H 2.592004 2.749687 2.147879 3.783383 1.082213 18 O 1.449853 2.077405 2.221055 2.523427 2.849510 19 O 1.431023 3.945711 3.336891 4.627448 2.981543 16 17 18 19 16 H 0.000000 17 H 1.782130 0.000000 18 O 3.637096 2.976834 0.000000 19 O 3.174084 2.740913 2.583978 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 3.011709 0.390334 -0.556454 2 6 0 2.117082 1.239925 -0.052087 3 6 0 0.868005 0.768186 0.566958 4 6 0 0.628085 -0.654015 0.598514 5 6 0 1.687570 -1.541068 0.097643 6 6 0 2.785345 -1.051146 -0.479291 7 1 0 3.949337 0.728435 -0.993125 8 1 0 2.262754 2.320031 -0.098912 9 1 0 1.555938 -2.608338 0.273283 10 1 0 3.557140 -1.699633 -0.895795 11 16 0 -2.084285 -0.186271 -0.642494 12 6 0 -0.118534 1.684889 0.900039 13 1 0 -0.985096 1.425736 1.498490 14 1 0 -0.033174 2.742701 0.687771 15 6 0 -0.591905 -1.156807 0.976844 16 1 0 -0.826324 -2.205707 0.871415 17 1 0 -1.204389 -0.697056 1.741487 18 8 0 -1.331616 1.052730 -0.663425 19 8 0 -3.324856 -0.441184 0.023711 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0929402 0.6689187 0.5820990 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2656291312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\TS xylxlene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 -0.016918 -0.000258 -0.006346 Ang= -2.07 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) = 0.182791550878E-02 A.U. after 18 cycles NFock= 17 Conv=0.48D-08 -V/T= 1.0001 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 0.016344770 -0.019757799 -0.006823471 2 6 -0.021844716 0.014017224 0.009372651 3 6 -0.003115933 0.026021332 -0.001198133 4 6 -0.004834542 -0.009473234 0.003286797 5 6 -0.021786548 -0.005576187 0.009605270 6 6 0.021558271 0.012142982 -0.009169304 7 1 -0.000099600 -0.000523536 -0.001756911 8 1 -0.000097329 0.000403969 0.001271568 9 1 -0.002162455 -0.000465377 -0.002913698 10 1 0.001074673 0.000317537 0.000907398 11 16 0.006094152 -0.004342274 0.006661557 12 6 0.011903747 -0.015923866 -0.004340962 13 1 0.001304512 0.001337899 0.001103064 14 1 0.000872144 -0.001262616 -0.000637953 15 6 0.000995787 -0.005655513 0.002190600 16 1 0.000285789 -0.001360158 0.000414097 17 1 -0.002382001 0.002908850 -0.003236345 18 8 -0.005181229 0.006996739 -0.002642740 19 8 0.001070507 0.000194030 -0.002093484 ------------------------------------------------------------------- Cartesian Forces: Max 0.026021332 RMS 0.008652637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024558838 RMS 0.005447951 Search for a saddle point. Step number 24 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.35463 0.00331 0.00628 0.00983 0.01169 Eigenvalues --- 0.01662 0.02117 0.02201 0.02411 0.02701 Eigenvalues --- 0.02804 0.03006 0.03132 0.03382 0.04223 Eigenvalues --- 0.06656 0.07138 0.07674 0.08970 0.10305 Eigenvalues --- 0.10923 0.11080 0.11446 0.11790 0.12526 Eigenvalues --- 0.13840 0.14690 0.15479 0.16213 0.17532 Eigenvalues --- 0.20003 0.23785 0.25025 0.25431 0.25625 Eigenvalues --- 0.26323 0.26529 0.26884 0.27734 0.28142 Eigenvalues --- 0.35529 0.43862 0.45143 0.49967 0.51220 Eigenvalues --- 0.52935 0.54532 0.56840 0.68028 0.74077 Eigenvalues --- 1.22314 Eigenvectors required to have negative eigenvalues: R17 A29 R13 A22 R9 1 0.64435 0.48398 -0.27739 0.17466 -0.15520 D28 D22 D21 D20 D19 1 0.15236 -0.14802 -0.13114 -0.11689 -0.11453 RFO step: Lambda0=6.106291016D-04 Lambda=-9.02758996D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05687939 RMS(Int)= 0.00294509 Iteration 2 RMS(Cart)= 0.00534234 RMS(Int)= 0.00013502 Iteration 3 RMS(Cart)= 0.00004266 RMS(Int)= 0.00013315 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51876 0.02456 0.00000 0.04695 0.04705 2.56581 R2 2.76124 -0.00483 0.00000 -0.02788 -0.02782 2.73342 R3 2.05637 0.00040 0.00000 -0.00104 -0.00104 2.05532 R4 2.78114 -0.00540 0.00000 -0.02558 -0.02553 2.75561 R5 2.06148 0.00035 0.00000 -0.00079 -0.00079 2.06069 R6 2.72620 0.01324 0.00000 0.03849 0.03843 2.76463 R7 2.62158 -0.02053 0.00000 -0.03625 -0.03625 2.58533 R8 2.77747 -0.00207 0.00000 -0.01916 -0.01926 2.75821 R9 2.59403 0.00230 0.00000 -0.00141 -0.00141 2.59262 R10 2.51978 0.02451 0.00000 0.04677 0.04673 2.56651 R11 2.05906 0.00033 0.00000 -0.00095 -0.00095 2.05810 R12 2.06117 0.00025 0.00000 -0.00124 -0.00124 2.05993 R13 2.73982 -0.00035 0.00000 0.00728 0.00728 2.74710 R14 2.70424 -0.00189 0.00000 -0.00310 -0.00310 2.70114 R15 2.04949 -0.00080 0.00000 -0.00035 -0.00035 2.04914 R16 2.04519 -0.00103 0.00000 0.00021 0.00021 2.04541 R17 3.92573 -0.00343 0.00000 0.03388 0.03388 3.95960 R18 2.04078 0.00120 0.00000 0.00452 0.00452 2.04530 R19 2.04509 0.00041 0.00000 0.00459 0.00459 2.04967 A1 2.10001 -0.00135 0.00000 -0.00237 -0.00255 2.09746 A2 2.13192 0.00148 0.00000 -0.00489 -0.00502 2.12690 A3 2.05013 -0.00009 0.00000 0.00868 0.00854 2.05867 A4 2.12294 -0.00057 0.00000 0.00072 0.00061 2.12355 A5 2.12379 0.00101 0.00000 -0.00636 -0.00640 2.11739 A6 2.03617 -0.00042 0.00000 0.00611 0.00607 2.04224 A7 2.05595 0.00360 0.00000 0.00705 0.00682 2.06277 A8 2.08603 0.00316 0.00000 0.01211 0.01220 2.09823 A9 2.12694 -0.00677 0.00000 -0.01697 -0.01691 2.11003 A10 2.05742 -0.00142 0.00000 -0.00703 -0.00746 2.04996 A11 2.11171 0.00438 0.00000 0.01192 0.01203 2.12375 A12 2.11007 -0.00308 0.00000 -0.00670 -0.00658 2.10349 A13 2.11666 0.00076 0.00000 0.00676 0.00634 2.12301 A14 2.03660 -0.00105 0.00000 0.00497 0.00506 2.04166 A15 2.12833 0.00034 0.00000 -0.01052 -0.01042 2.11790 A16 2.10930 -0.00096 0.00000 -0.00014 -0.00034 2.10896 A17 2.04513 -0.00016 0.00000 0.00829 0.00836 2.05348 A18 2.12860 0.00113 0.00000 -0.00795 -0.00789 2.12072 A19 2.22559 0.00149 0.00000 0.00981 0.00981 2.23539 A20 2.14455 -0.00218 0.00000 0.00436 0.00428 2.14883 A21 2.14442 0.00222 0.00000 -0.00018 -0.00013 2.14429 A22 1.60428 -0.00718 0.00000 0.03147 0.03143 1.63572 A23 1.98755 0.00007 0.00000 -0.00572 -0.00578 1.98178 A24 1.44647 0.00208 0.00000 -0.00254 -0.00260 1.44387 A25 1.76794 0.00445 0.00000 -0.01891 -0.01894 1.74900 A26 2.11971 -0.00019 0.00000 0.00337 0.00297 2.12268 A27 2.14376 0.00083 0.00000 0.00263 0.00222 2.14598 A28 1.93772 0.00059 0.00000 0.01461 0.01417 1.95189 A29 2.15595 -0.01788 0.00000 -0.04615 -0.04615 2.10980 D1 -0.02438 0.00080 0.00000 0.02028 0.02013 -0.00425 D2 -3.13987 -0.00020 0.00000 -0.00234 -0.00237 3.14094 D3 -3.11379 -0.00002 0.00000 -0.01313 -0.01320 -3.12699 D4 0.05391 -0.00101 0.00000 -0.03574 -0.03570 0.01821 D5 -0.00363 0.00042 0.00000 0.00463 0.00448 0.00085 D6 -3.12702 -0.00025 0.00000 -0.00703 -0.00725 -3.13427 D7 3.08817 0.00125 0.00000 0.03612 0.03614 3.12431 D8 -0.03522 0.00058 0.00000 0.02447 0.02442 -0.01080 D9 -0.01319 -0.00098 0.00000 -0.00158 -0.00152 -0.01471 D10 -2.97749 -0.00022 0.00000 -0.01328 -0.01340 -2.99089 D11 3.10355 -0.00001 0.00000 0.01979 0.01988 3.12343 D12 0.13925 0.00075 0.00000 0.00809 0.00800 0.14725 D13 0.07413 0.00025 0.00000 -0.03855 -0.03856 0.03557 D14 -2.97256 0.00182 0.00000 -0.01662 -0.01658 -2.98914 D15 3.03401 0.00058 0.00000 -0.02335 -0.02343 3.01058 D16 -0.01267 0.00214 0.00000 -0.00142 -0.00146 -0.01413 D17 -2.96431 0.00097 0.00000 0.02262 0.02261 -2.94170 D18 0.04588 0.00206 0.00000 0.00707 0.00702 0.05290 D19 1.87449 0.00303 0.00000 0.00550 0.00546 1.87995 D20 0.36204 0.00062 0.00000 0.00775 0.00781 0.36984 D21 -2.91096 0.00171 0.00000 -0.00780 -0.00778 -2.91874 D22 -1.08235 0.00268 0.00000 -0.00937 -0.00934 -1.09169 D23 -0.10407 0.00099 0.00000 0.06409 0.06389 -0.04018 D24 2.97800 0.00198 0.00000 0.08642 0.08628 3.06429 D25 2.94271 -0.00015 0.00000 0.04324 0.04324 2.98595 D26 -0.25840 0.00084 0.00000 0.06557 0.06564 -0.19276 D27 2.98896 -0.00002 0.00000 0.03612 0.03602 3.02497 D28 -0.61493 0.00339 0.00000 0.09482 0.09484 -0.52009 D29 -0.05486 0.00149 0.00000 0.05869 0.05866 0.00380 D30 2.62444 0.00490 0.00000 0.11739 0.11749 2.74193 D31 0.06893 -0.00114 0.00000 -0.04661 -0.04678 0.02216 D32 -3.09175 -0.00046 0.00000 -0.03421 -0.03442 -3.12617 D33 -3.00999 -0.00214 0.00000 -0.07070 -0.07071 -3.08070 D34 0.11252 -0.00145 0.00000 -0.05830 -0.05835 0.05416 D35 1.37860 0.00280 0.00000 0.20038 0.20038 1.57898 D36 1.31532 -0.00510 0.00000 -0.13325 -0.13313 1.18219 D37 -0.82964 -0.00373 0.00000 -0.13375 -0.13377 -0.96341 D38 -2.80220 -0.00392 0.00000 -0.12846 -0.12857 -2.93077 Item Value Threshold Converged? Maximum Force 0.024559 0.000450 NO RMS Force 0.005448 0.000300 NO Maximum Displacement 0.290473 0.001800 NO RMS Displacement 0.059315 0.001200 NO Predicted change in Energy=-4.977547D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.328399 2.121406 -0.276955 2 6 0 -1.240982 3.004901 0.202799 3 6 0 -2.508104 2.562902 0.773236 4 6 0 -2.789619 1.127559 0.802298 5 6 0 -1.756730 0.228864 0.296463 6 6 0 -0.595697 0.700738 -0.226870 7 1 0 0.623301 2.446838 -0.690842 8 1 0 -1.058481 4.079629 0.174912 9 1 0 -1.942951 -0.840133 0.389786 10 1 0 0.168225 0.028099 -0.617029 11 16 0 -5.351810 1.607984 -0.537275 12 6 0 -3.478347 3.475528 1.085378 13 1 0 -4.357054 3.229187 1.671064 14 1 0 -3.375204 4.534147 0.884781 15 6 0 -4.022938 0.642204 1.156723 16 1 0 -4.263238 -0.410033 1.076173 17 1 0 -4.681959 1.154650 1.849208 18 8 0 -4.712626 2.913375 -0.511794 19 8 0 -6.634517 1.244286 -0.021991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357769 0.000000 3 C 2.459458 1.458204 0.000000 4 C 2.865331 2.506409 1.462977 0.000000 5 C 2.439396 2.825093 2.497920 1.459583 0.000000 6 C 1.446462 2.431085 2.850467 2.460621 1.358139 7 H 1.087631 2.141397 3.458712 3.951959 3.399812 8 H 2.138186 1.090470 2.181710 3.479248 3.915446 9 H 3.438319 3.913056 3.470890 2.181473 1.089101 10 H 2.178123 3.394014 3.939644 3.460078 2.140146 11 S 5.056286 4.404315 3.273526 2.930885 3.939758 12 C 3.689413 2.450763 1.368098 2.463217 3.758614 13 H 4.609991 3.451957 2.160706 2.761964 4.201565 14 H 4.056350 2.712673 2.156413 3.457536 4.636921 15 C 4.230022 3.772477 2.476058 1.371956 2.458983 16 H 4.870533 4.643122 3.465632 2.147265 2.701614 17 H 4.940513 4.239624 2.804734 2.162800 3.438758 18 O 4.461369 3.545607 2.575665 2.934950 4.073966 19 O 6.371928 5.678073 4.404363 3.933995 4.992524 6 7 8 9 10 6 C 0.000000 7 H 2.179470 0.000000 8 H 3.434021 2.498785 0.000000 9 H 2.137672 4.307851 5.003250 0.000000 10 H 1.090066 2.462284 4.306608 2.494908 0.000000 11 S 4.851810 6.035661 5.004889 4.298027 5.742228 12 C 4.210834 4.586576 2.655116 4.633165 5.299098 13 H 4.913554 5.567280 3.720525 4.901931 5.996706 14 H 4.863790 4.777812 2.465300 5.583839 5.925858 15 C 3.696449 5.315800 4.644119 2.666807 4.592294 16 H 4.047541 5.929781 5.589257 2.457609 4.764111 17 H 4.605830 6.022240 4.948571 3.689341 5.556592 18 O 4.682526 5.359275 3.896728 4.751080 5.670855 19 O 6.066693 7.387111 6.258603 5.150257 6.936171 11 12 13 14 15 11 S 0.000000 12 C 3.103318 0.000000 13 H 2.914550 1.084360 0.000000 14 H 3.806790 1.082383 1.812510 0.000000 15 C 2.359716 2.886068 2.658695 3.954836 0.000000 16 H 2.803675 3.964053 3.688714 5.026942 1.082328 17 H 2.519824 2.723709 2.107368 3.749497 1.084640 18 O 1.453703 2.095332 2.234063 2.523098 2.901350 19 O 1.429381 4.020710 3.463106 4.718956 2.927834 16 17 18 19 16 H 0.000000 17 H 1.794754 0.000000 18 O 3.710610 2.944212 0.000000 19 O 3.092846 2.705901 2.592186 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 3.012803 0.322531 -0.566963 2 6 0 2.121733 1.220082 -0.073069 3 6 0 0.875924 0.795878 0.554919 4 6 0 0.591487 -0.637363 0.627171 5 6 0 1.601739 -1.551156 0.103000 6 6 0 2.743417 -1.095619 -0.474582 7 1 0 3.949030 0.634927 -1.023942 8 1 0 2.306208 2.293206 -0.132215 9 1 0 1.416051 -2.617061 0.227528 10 1 0 3.489962 -1.779785 -0.878106 11 16 0 -2.018365 -0.177501 -0.624740 12 6 0 -0.079053 1.718994 0.882894 13 1 0 -0.935574 1.489262 1.506940 14 1 0 0.019507 2.772423 0.654584 15 6 0 -0.628886 -1.109908 1.039058 16 1 0 -0.875176 -2.162771 0.991556 17 1 0 -1.259582 -0.579480 1.744262 18 8 0 -1.374830 1.125690 -0.653131 19 8 0 -3.281615 -0.524607 -0.053035 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0472365 0.6841504 0.5910248 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4559093662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\TS xylxlene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.007359 0.001298 0.004607 Ang= 1.01 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) = -0.283253615157E-02 A.U. after 17 cycles NFock= 16 Conv=0.73D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002454408 0.003189141 0.002071761 2 6 0.003483973 -0.002943679 -0.001862625 3 6 0.000186050 -0.001442104 -0.002211511 4 6 -0.000505096 0.001501335 0.001035490 5 6 0.004293603 0.001194007 -0.001647514 6 6 -0.003694130 -0.001990686 0.001917143 7 1 -0.000366001 0.000176618 -0.000422905 8 1 0.000268203 -0.000126983 0.000192652 9 1 -0.000495670 0.000050316 -0.001526815 10 1 0.000073336 -0.000128297 0.000613476 11 16 0.003088610 -0.000319421 0.000362862 12 6 -0.000816659 -0.001344192 0.001194746 13 1 -0.000152753 0.001357541 0.000457905 14 1 0.000227020 -0.000044142 -0.000607987 15 6 0.000600375 -0.000208065 0.000275426 16 1 0.000072065 -0.000089615 0.000686533 17 1 -0.000258883 0.000153445 -0.000198213 18 8 -0.003298788 0.000699309 0.000518185 19 8 -0.000250849 0.000315474 -0.000848609 ------------------------------------------------------------------- Cartesian Forces: Max 0.004293603 RMS 0.001524319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004435013 RMS 0.000898743 Search for a saddle point. Step number 25 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 14 18 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.35580 0.00026 0.00645 0.01092 0.01174 Eigenvalues --- 0.01625 0.02143 0.02240 0.02425 0.02662 Eigenvalues --- 0.02799 0.02970 0.03017 0.03318 0.04146 Eigenvalues --- 0.06560 0.07195 0.07592 0.09143 0.10351 Eigenvalues --- 0.10933 0.11086 0.11460 0.11805 0.12489 Eigenvalues --- 0.13801 0.14575 0.15485 0.16230 0.17537 Eigenvalues --- 0.20110 0.23805 0.25069 0.25512 0.25826 Eigenvalues --- 0.26323 0.26534 0.27184 0.27736 0.28144 Eigenvalues --- 0.35692 0.43878 0.45123 0.50147 0.51260 Eigenvalues --- 0.52977 0.54535 0.57472 0.68120 0.74319 Eigenvalues --- 1.21745 Eigenvectors required to have negative eigenvalues: R17 A29 R13 A22 D22 1 0.64774 0.48460 -0.27788 0.16619 -0.15562 R9 D28 D21 D20 D19 1 -0.15386 0.14871 -0.13271 -0.12034 -0.11977 RFO step: Lambda0=3.749851776D-07 Lambda=-3.74240277D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09559991 RMS(Int)= 0.03981259 Iteration 2 RMS(Cart)= 0.07595518 RMS(Int)= 0.00659530 Iteration 3 RMS(Cart)= 0.01300786 RMS(Int)= 0.00046910 Iteration 4 RMS(Cart)= 0.00026887 RMS(Int)= 0.00041622 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00041622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56581 -0.00433 0.00000 -0.04406 -0.04396 2.52185 R2 2.73342 0.00070 0.00000 0.02252 0.02242 2.75584 R3 2.05532 -0.00011 0.00000 0.00074 0.00074 2.05606 R4 2.75561 0.00056 0.00000 0.01595 0.01616 2.77177 R5 2.06069 -0.00009 0.00000 0.00134 0.00134 2.06203 R6 2.76463 -0.00117 0.00000 -0.02864 -0.02854 2.73609 R7 2.58533 0.00154 0.00000 0.02156 0.02156 2.60689 R8 2.75821 0.00057 0.00000 0.01961 0.01949 2.77771 R9 2.59262 -0.00012 0.00000 -0.00229 -0.00229 2.59033 R10 2.56651 -0.00444 0.00000 -0.04508 -0.04529 2.52122 R11 2.05810 -0.00010 0.00000 0.00123 0.00123 2.05934 R12 2.05993 -0.00009 0.00000 0.00092 0.00092 2.06085 R13 2.74710 -0.00124 0.00000 -0.00917 -0.00917 2.73793 R14 2.70114 -0.00016 0.00000 -0.00457 -0.00457 2.69657 R15 2.04914 0.00006 0.00000 -0.00247 -0.00247 2.04668 R16 2.04541 0.00009 0.00000 0.00494 0.00494 2.05035 R17 3.95960 0.00006 0.00000 -0.06418 -0.06418 3.89543 R18 2.04530 0.00002 0.00000 0.00284 0.00284 2.04814 R19 2.04967 0.00010 0.00000 0.00302 0.00302 2.05269 A1 2.09746 0.00030 0.00000 0.00262 0.00132 2.09878 A2 2.12690 -0.00034 0.00000 0.00273 0.00285 2.12975 A3 2.05867 0.00005 0.00000 -0.00456 -0.00443 2.05424 A4 2.12355 0.00001 0.00000 0.00136 0.00067 2.12422 A5 2.11739 -0.00019 0.00000 0.00290 0.00321 2.12060 A6 2.04224 0.00018 0.00000 -0.00422 -0.00391 2.03832 A7 2.06277 -0.00031 0.00000 -0.00455 -0.00589 2.05688 A8 2.09823 0.00148 0.00000 0.01535 0.01499 2.11321 A9 2.11003 -0.00111 0.00000 -0.00065 -0.00107 2.10896 A10 2.04996 -0.00038 0.00000 0.00294 0.00191 2.05187 A11 2.12375 0.00019 0.00000 -0.00153 -0.00114 2.12261 A12 2.10349 0.00019 0.00000 0.00106 0.00144 2.10493 A13 2.12301 0.00006 0.00000 -0.00091 -0.00233 2.12068 A14 2.04166 0.00017 0.00000 -0.00180 -0.00133 2.04034 A15 2.11790 -0.00022 0.00000 0.00379 0.00426 2.12216 A16 2.10896 0.00033 0.00000 0.00051 -0.00079 2.10817 A17 2.05348 0.00004 0.00000 -0.00423 -0.00361 2.04988 A18 2.12072 -0.00037 0.00000 0.00378 0.00441 2.12513 A19 2.23539 -0.00020 0.00000 0.01964 0.01964 2.25504 A20 2.14883 0.00037 0.00000 0.02936 0.02905 2.17789 A21 2.14429 0.00010 0.00000 -0.02798 -0.02762 2.11667 A22 1.63572 -0.00089 0.00000 0.06810 0.06788 1.70360 A23 1.98178 -0.00045 0.00000 -0.00374 -0.00398 1.97779 A24 1.44387 0.00109 0.00000 -0.00972 -0.01073 1.43314 A25 1.74900 -0.00022 0.00000 -0.04222 -0.04167 1.70733 A26 2.12268 0.00014 0.00000 0.00774 0.00757 2.13025 A27 2.14598 -0.00001 0.00000 0.00372 0.00355 2.14953 A28 1.95189 -0.00020 0.00000 -0.02443 -0.02462 1.92728 A29 2.10980 -0.00059 0.00000 0.02855 0.02855 2.13836 D1 -0.00425 0.00018 0.00000 0.07425 0.07442 0.07018 D2 3.14094 0.00000 0.00000 0.06107 0.06111 -3.08113 D3 -3.12699 -0.00015 0.00000 0.02391 0.02402 -3.10296 D4 0.01821 -0.00032 0.00000 0.01072 0.01071 0.02892 D5 0.00085 -0.00004 0.00000 0.02361 0.02382 0.02467 D6 -3.13427 -0.00008 0.00000 0.01299 0.01318 -3.12109 D7 3.12431 0.00027 0.00000 0.07209 0.07215 -3.08672 D8 -0.01080 0.00023 0.00000 0.06147 0.06151 0.05071 D9 -0.01471 0.00007 0.00000 -0.08574 -0.08569 -0.10040 D10 -2.99089 -0.00020 0.00000 -0.15410 -0.15425 3.13805 D11 3.12343 0.00024 0.00000 -0.07308 -0.07296 3.05047 D12 0.14725 -0.00004 0.00000 -0.14144 -0.14153 0.00573 D13 0.03557 -0.00047 0.00000 0.00382 0.00392 0.03949 D14 -2.98914 -0.00054 0.00000 -0.02023 -0.02011 -3.00925 D15 3.01058 0.00007 0.00000 0.07424 0.07390 3.08448 D16 -0.01413 -0.00001 0.00000 0.05019 0.04987 0.03574 D17 -2.94170 0.00025 0.00000 0.11825 0.11880 -2.82290 D18 0.05290 0.00039 0.00000 0.09706 0.09740 0.15030 D19 1.87995 -0.00047 0.00000 0.08583 0.08538 1.96533 D20 0.36984 -0.00012 0.00000 0.04834 0.04859 0.41843 D21 -2.91874 0.00002 0.00000 0.02714 0.02719 -2.89156 D22 -1.09169 -0.00084 0.00000 0.01591 0.01517 -1.07652 D23 -0.04018 0.00061 0.00000 0.09149 0.09137 0.05119 D24 3.06429 0.00082 0.00000 0.12427 0.12423 -3.09467 D25 2.98595 0.00069 0.00000 0.11507 0.11496 3.10092 D26 -0.19276 0.00090 0.00000 0.14784 0.14782 -0.04494 D27 3.02497 0.00058 0.00000 0.05766 0.05757 3.08254 D28 -0.52009 0.00034 0.00000 0.01226 0.01223 -0.50786 D29 0.00380 0.00054 0.00000 0.03276 0.03279 0.03659 D30 2.74193 0.00030 0.00000 -0.01264 -0.01255 2.72938 D31 0.02216 -0.00037 0.00000 -0.10788 -0.10774 -0.08559 D32 -3.12617 -0.00033 0.00000 -0.09687 -0.09667 3.06035 D33 -3.08070 -0.00060 0.00000 -0.14195 -0.14202 3.06047 D34 0.05416 -0.00056 0.00000 -0.13095 -0.13094 -0.07678 D35 1.57898 0.00196 0.00000 0.44386 0.44386 2.02284 D36 1.18219 -0.00135 0.00000 -0.34670 -0.34622 0.83597 D37 -0.96341 -0.00181 0.00000 -0.36887 -0.36886 -1.33228 D38 -2.93077 -0.00152 0.00000 -0.36633 -0.36682 2.98560 Item Value Threshold Converged? Maximum Force 0.004435 0.000450 NO RMS Force 0.000899 0.000300 NO Maximum Displacement 0.585489 0.001800 NO RMS Displacement 0.125524 0.001200 NO Predicted change in Energy=-3.458500D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.322549 2.109448 -0.263408 2 6 0 -1.246654 2.990538 0.124693 3 6 0 -2.514347 2.563590 0.726393 4 6 0 -2.795933 1.144185 0.774807 5 6 0 -1.766414 0.228660 0.262454 6 6 0 -0.589743 0.678411 -0.177080 7 1 0 0.633962 2.421251 -0.677724 8 1 0 -1.090567 4.065137 0.017260 9 1 0 -2.007558 -0.834079 0.262282 10 1 0 0.204631 -0.000964 -0.488088 11 16 0 -5.314521 1.655704 -0.536516 12 6 0 -3.458868 3.485881 1.126765 13 1 0 -4.269011 3.281246 1.815822 14 1 0 -3.355827 4.538682 0.885486 15 6 0 -4.016212 0.667006 1.177499 16 1 0 -4.252767 -0.390625 1.165402 17 1 0 -4.655596 1.190411 1.882586 18 8 0 -4.904283 3.018826 -0.266751 19 8 0 -6.584869 1.038823 -0.331819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334508 0.000000 3 C 2.447433 1.466756 0.000000 4 C 2.850834 2.496384 1.447876 0.000000 5 C 2.428712 2.813735 2.495304 1.469899 0.000000 6 C 1.458326 2.422506 2.841525 2.447511 1.334174 7 H 1.088022 2.122423 3.450167 3.937629 3.384257 8 H 2.119751 1.091177 2.187387 3.466138 3.903261 9 H 3.432194 3.902000 3.466466 2.190376 1.089754 10 H 2.186834 3.380950 3.929980 3.451038 2.121570 11 S 5.019985 4.332035 3.203151 2.885222 3.906900 12 C 3.696437 2.478589 1.379507 2.459044 3.771064 13 H 4.612035 3.475495 2.186488 2.796551 4.241960 14 H 4.052395 2.724732 2.152763 3.442142 4.635805 15 C 4.219004 3.765322 2.460919 1.370744 2.468004 16 H 4.872214 4.642419 3.455751 2.151876 2.716759 17 H 4.921911 4.236925 2.794163 2.165099 3.449227 18 O 4.671109 3.678624 2.627807 3.007367 4.232175 19 O 6.353548 5.702117 4.473687 3.948640 4.922096 6 7 8 9 10 6 C 0.000000 7 H 2.187599 0.000000 8 H 3.429068 2.481807 0.000000 9 H 2.119166 4.296326 4.990314 0.000000 10 H 1.090554 2.467269 4.297220 2.480104 0.000000 11 S 4.838163 5.999204 4.894265 4.215816 5.762633 12 C 4.220637 4.597921 2.678691 4.638501 5.309150 13 H 4.927821 5.567451 3.735213 4.946065 6.007860 14 H 4.866411 4.779702 2.471733 5.574296 5.930595 15 C 3.684522 5.305030 4.631722 2.669376 4.586489 16 H 4.045100 5.931600 5.583149 2.460333 4.770143 17 H 4.586450 6.004130 4.944989 3.706218 5.537263 18 O 4.909260 5.585530 3.964828 4.849306 5.938782 19 O 6.007943 7.358144 6.282339 4.981214 6.870436 11 12 13 14 15 11 S 0.000000 12 C 3.091845 0.000000 13 H 3.044499 1.083054 0.000000 14 H 3.764324 1.084999 1.811236 0.000000 15 C 2.366639 2.873893 2.702890 3.938433 0.000000 16 H 2.865537 3.957154 3.729068 5.018059 1.083830 17 H 2.550046 2.696777 2.127322 3.727536 1.086237 18 O 1.448851 2.061372 2.193067 2.456690 2.899238 19 O 1.426964 4.229355 3.873503 4.915034 3.002381 16 17 18 19 16 H 0.000000 17 H 1.782217 0.000000 18 O 3.754981 2.832771 0.000000 19 O 3.118283 2.940860 2.597886 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 3.015255 0.284693 -0.603510 2 6 0 2.115090 1.195308 -0.227487 3 6 0 0.880027 0.817231 0.467531 4 6 0 0.598033 -0.594029 0.626180 5 6 0 1.596804 -1.547966 0.123126 6 6 0 2.749614 -1.135714 -0.407061 7 1 0 3.949223 0.562308 -1.087686 8 1 0 2.267817 2.259329 -0.415110 9 1 0 1.353470 -2.606871 0.207219 10 1 0 3.524793 -1.839129 -0.713023 11 16 0 -1.985236 -0.156756 -0.582131 12 6 0 -0.039779 1.769899 0.854081 13 1 0 -0.812783 1.616780 1.597066 14 1 0 0.052837 2.803501 0.537363 15 6 0 -0.600339 -1.035861 1.123803 16 1 0 -0.839711 -2.090498 1.195428 17 1 0 -1.200248 -0.462530 1.824740 18 8 0 -1.558058 1.218943 -0.426751 19 8 0 -3.244423 -0.750964 -0.269733 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0043702 0.6868621 0.5858118 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 336.8780565284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\TS xylxlene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.010896 -0.002938 -0.003497 Ang= 1.35 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) = -0.162732027195E-02 A.U. after 18 cycles NFock= 17 Conv=0.19D-08 -V/T= 1.0000 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 0.014721597 -0.017602740 -0.007243314 2 6 -0.019862232 0.015171893 0.007734674 3 6 -0.002362451 0.012121181 0.002493669 4 6 -0.000046675 -0.008011426 0.000668121 5 6 -0.022874301 -0.005814899 0.006867369 6 6 0.021151196 0.010342183 -0.007147370 7 1 0.000810370 -0.000730762 0.000010606 8 1 -0.000311141 0.000594997 0.001207915 9 1 -0.000272701 -0.000444869 0.002054321 10 1 0.000409365 0.000465905 -0.001397202 11 16 -0.003482425 -0.003831449 0.000212537 12 6 0.007940185 -0.002988845 -0.003961163 13 1 0.000220956 -0.001441888 -0.000668034 14 1 0.000003988 -0.000206847 0.000694169 15 6 0.000014149 -0.002198704 0.002691272 16 1 -0.000025108 0.000708929 -0.002066154 17 1 -0.000275554 0.000984003 -0.002200184 18 8 0.002766116 0.003145129 -0.000674796 19 8 0.001474664 -0.000261790 0.000723564 ------------------------------------------------------------------- Cartesian Forces: Max 0.022874301 RMS 0.007092867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023702238 RMS 0.004109576 Search for a saddle point. Step number 26 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 18 21 22 23 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.35576 0.00453 0.00779 0.00999 0.01232 Eigenvalues --- 0.01685 0.02101 0.02195 0.02410 0.02654 Eigenvalues --- 0.02801 0.02948 0.03014 0.03356 0.04120 Eigenvalues --- 0.06589 0.07257 0.07602 0.09276 0.10393 Eigenvalues --- 0.10934 0.11096 0.11466 0.11866 0.12520 Eigenvalues --- 0.13791 0.14636 0.15490 0.16251 0.17608 Eigenvalues --- 0.20208 0.23827 0.25091 0.25523 0.26012 Eigenvalues --- 0.26326 0.26543 0.27709 0.27750 0.28145 Eigenvalues --- 0.36524 0.43878 0.45172 0.50296 0.51507 Eigenvalues --- 0.52986 0.54574 0.58288 0.68416 0.75041 Eigenvalues --- 1.22109 Eigenvectors required to have negative eigenvalues: R17 A29 R13 A22 D22 1 -0.64601 -0.48218 0.27835 -0.16549 0.15754 D28 R9 D21 D19 D20 1 -0.15424 0.15369 0.13552 0.12273 0.11687 RFO step: Lambda0=8.713520654D-05 Lambda=-3.96713899D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04031701 RMS(Int)= 0.00122155 Iteration 2 RMS(Cart)= 0.00243822 RMS(Int)= 0.00007585 Iteration 3 RMS(Cart)= 0.00000781 RMS(Int)= 0.00007574 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52185 0.02324 0.00000 0.04152 0.04152 2.56338 R2 2.75584 -0.00343 0.00000 -0.02093 -0.02094 2.73489 R3 2.05606 0.00050 0.00000 -0.00068 -0.00068 2.05539 R4 2.77177 -0.00386 0.00000 -0.01632 -0.01631 2.75546 R5 2.06203 0.00042 0.00000 -0.00102 -0.00102 2.06100 R6 2.73609 0.00769 0.00000 0.02263 0.02265 2.75874 R7 2.60689 -0.01091 0.00000 -0.01891 -0.01891 2.58798 R8 2.77771 -0.00248 0.00000 -0.01821 -0.01821 2.75950 R9 2.59033 -0.00003 0.00000 0.00151 0.00151 2.59184 R10 2.52122 0.02370 0.00000 0.04258 0.04256 2.56379 R11 2.05934 0.00049 0.00000 -0.00104 -0.00104 2.05830 R12 2.06085 0.00041 0.00000 -0.00098 -0.00098 2.05987 R13 2.73793 0.00425 0.00000 0.00952 0.00952 2.74746 R14 2.69657 -0.00110 0.00000 -0.00049 -0.00049 2.69609 R15 2.04668 -0.00032 0.00000 0.00094 0.00094 2.04762 R16 2.05035 -0.00035 0.00000 -0.00170 -0.00170 2.04865 R17 3.89543 -0.00049 0.00000 0.03363 0.03363 3.92906 R18 2.04814 -0.00066 0.00000 -0.00287 -0.00287 2.04528 R19 2.05269 -0.00079 0.00000 -0.00273 -0.00273 2.04996 A1 2.09878 -0.00144 0.00000 -0.00090 -0.00109 2.09769 A2 2.12975 0.00165 0.00000 -0.00257 -0.00251 2.12724 A3 2.05424 -0.00020 0.00000 0.00382 0.00388 2.05812 A4 2.12422 -0.00061 0.00000 -0.00043 -0.00057 2.12365 A5 2.12060 0.00120 0.00000 -0.00358 -0.00351 2.11709 A6 2.03832 -0.00059 0.00000 0.00401 0.00407 2.04240 A7 2.05688 0.00277 0.00000 0.00403 0.00386 2.06074 A8 2.11321 -0.00256 0.00000 -0.01471 -0.01469 2.09853 A9 2.10896 -0.00027 0.00000 0.00898 0.00897 2.11793 A10 2.05187 0.00106 0.00000 0.00105 0.00088 2.05275 A11 2.12261 -0.00001 0.00000 -0.00058 -0.00054 2.12206 A12 2.10493 -0.00115 0.00000 -0.00176 -0.00174 2.10319 A13 2.12068 -0.00030 0.00000 0.00106 0.00086 2.12154 A14 2.04034 -0.00083 0.00000 0.00177 0.00181 2.04215 A15 2.12216 0.00113 0.00000 -0.00289 -0.00284 2.11932 A16 2.10817 -0.00144 0.00000 -0.00029 -0.00047 2.10770 A17 2.04988 -0.00021 0.00000 0.00368 0.00377 2.05365 A18 2.12513 0.00165 0.00000 -0.00338 -0.00329 2.12184 A19 2.25504 0.00135 0.00000 0.00013 0.00013 2.25517 A20 2.17789 -0.00112 0.00000 -0.00887 -0.00898 2.16891 A21 2.11667 0.00074 0.00000 0.00995 0.01001 2.12667 A22 1.70360 -0.00266 0.00000 -0.02750 -0.02752 1.67607 A23 1.97779 0.00051 0.00000 0.00070 0.00068 1.97847 A24 1.43314 -0.00075 0.00000 -0.00214 -0.00230 1.43084 A25 1.70733 0.00280 0.00000 0.01960 0.01967 1.72700 A26 2.13025 -0.00018 0.00000 -0.00431 -0.00448 2.12577 A27 2.14953 0.00022 0.00000 -0.00273 -0.00290 2.14663 A28 1.92728 0.00106 0.00000 0.02058 0.02040 1.94767 A29 2.13836 -0.00423 0.00000 -0.00486 -0.00486 2.13350 D1 0.07018 -0.00038 0.00000 -0.03424 -0.03420 0.03598 D2 -3.08113 -0.00056 0.00000 -0.03534 -0.03533 -3.11646 D3 -3.10296 -0.00004 0.00000 -0.02073 -0.02071 -3.12368 D4 0.02892 -0.00022 0.00000 -0.02183 -0.02184 0.00708 D5 0.02467 0.00007 0.00000 -0.00106 -0.00102 0.02364 D6 -3.12109 -0.00020 0.00000 0.00300 0.00302 -3.11807 D7 -3.08672 -0.00030 0.00000 -0.01389 -0.01388 -3.10059 D8 0.05071 -0.00056 0.00000 -0.00983 -0.00983 0.04088 D9 -0.10040 -0.00002 0.00000 0.03202 0.03206 -0.06834 D10 3.13805 0.00070 0.00000 0.05119 0.05110 -3.09404 D11 3.05047 0.00014 0.00000 0.03311 0.03318 3.08365 D12 0.00573 0.00086 0.00000 0.05228 0.05222 0.05795 D13 0.03949 0.00036 0.00000 0.00318 0.00320 0.04269 D14 -3.00925 0.00163 0.00000 0.01907 0.01910 -2.99015 D15 3.08448 -0.00049 0.00000 -0.01732 -0.01744 3.06704 D16 0.03574 0.00078 0.00000 -0.00143 -0.00154 0.03420 D17 -2.82290 -0.00056 0.00000 -0.04570 -0.04561 -2.86851 D18 0.15030 0.00045 0.00000 -0.03185 -0.03180 0.11850 D19 1.96533 0.00228 0.00000 -0.02349 -0.02355 1.94178 D20 0.41843 0.00002 0.00000 -0.02563 -0.02559 0.39284 D21 -2.89156 0.00103 0.00000 -0.01179 -0.01179 -2.90334 D22 -1.07652 0.00286 0.00000 -0.00342 -0.00354 -1.08006 D23 0.05119 -0.00040 0.00000 -0.03718 -0.03723 0.01396 D24 -3.09467 -0.00049 0.00000 -0.05248 -0.05252 3.13600 D25 3.10092 -0.00159 0.00000 -0.05284 -0.05288 3.04803 D26 -0.04494 -0.00168 0.00000 -0.06813 -0.06817 -0.11311 D27 3.08254 -0.00216 0.00000 -0.04004 -0.04007 3.04247 D28 -0.50786 0.00118 0.00000 0.00284 0.00286 -0.50499 D29 0.03659 -0.00097 0.00000 -0.02383 -0.02385 0.01273 D30 2.72938 0.00236 0.00000 0.01905 0.01908 2.74845 D31 -0.08559 0.00033 0.00000 0.03722 0.03722 -0.04836 D32 3.06035 0.00061 0.00000 0.03297 0.03300 3.09335 D33 3.06047 0.00043 0.00000 0.05323 0.05317 3.11364 D34 -0.07678 0.00071 0.00000 0.04897 0.04895 -0.02783 D35 2.02284 -0.00240 0.00000 -0.11393 -0.11393 1.90892 D36 0.83597 0.00025 0.00000 0.08549 0.08564 0.92161 D37 -1.33228 0.00123 0.00000 0.09250 0.09242 -1.23986 D38 2.98560 0.00104 0.00000 0.09381 0.09374 3.07934 Item Value Threshold Converged? Maximum Force 0.023702 0.000450 NO RMS Force 0.004110 0.000300 NO Maximum Displacement 0.160165 0.001800 NO RMS Displacement 0.039956 0.001200 NO Predicted change in Energy=-2.107399D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.326617 2.108462 -0.278114 2 6 0 -1.253452 3.000116 0.153131 3 6 0 -2.513128 2.568286 0.747165 4 6 0 -2.797276 1.136997 0.790401 5 6 0 -1.773063 0.227986 0.283394 6 6 0 -0.590502 0.687796 -0.196976 7 1 0 0.621013 2.426801 -0.706681 8 1 0 -1.083227 4.074840 0.079120 9 1 0 -1.993163 -0.837926 0.325309 10 1 0 0.191684 0.007664 -0.534289 11 16 0 -5.307612 1.627863 -0.533760 12 6 0 -3.451701 3.492619 1.121626 13 1 0 -4.288115 3.281642 1.777360 14 1 0 -3.339530 4.546498 0.893540 15 6 0 -4.026069 0.659673 1.169023 16 1 0 -4.269746 -0.393533 1.116288 17 1 0 -4.677461 1.186118 1.858453 18 8 0 -4.845464 2.992357 -0.337861 19 8 0 -6.583702 1.057869 -0.247063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356482 0.000000 3 C 2.458346 1.458127 0.000000 4 C 2.861752 2.502142 1.459862 0.000000 5 C 2.437968 2.823414 2.497956 1.460263 0.000000 6 C 1.447242 2.430823 2.850287 2.458972 1.356698 7 H 1.087663 2.140464 3.457820 3.948360 3.398034 8 H 2.136988 1.090636 2.181881 3.474882 3.913552 9 H 3.438415 3.912465 3.471399 2.182483 1.089206 10 H 2.178902 3.393484 3.938899 3.458913 2.139482 11 S 5.010653 4.334872 3.214702 2.880302 3.888500 12 C 3.693415 2.452109 1.369501 2.467171 3.765406 13 H 4.614628 3.453485 2.172731 2.792166 4.228739 14 H 4.049005 2.700227 2.148881 3.453893 4.634182 15 C 4.228374 3.767906 2.471793 1.371542 2.459010 16 H 4.873664 4.641396 3.463284 2.148696 2.704334 17 H 4.934114 4.233503 2.798158 2.162925 3.440110 18 O 4.604869 3.625422 2.607088 2.985031 4.179396 19 O 6.344748 5.687182 4.454147 3.926782 4.910431 6 7 8 9 10 6 C 0.000000 7 H 2.179841 0.000000 8 H 3.433814 2.497589 0.000000 9 H 2.137303 4.307826 5.002386 0.000000 10 H 1.090035 2.462980 4.306228 2.495494 0.000000 11 S 4.821647 5.984714 4.920239 4.219442 5.733002 12 C 4.218080 4.589736 2.652446 4.638435 5.306715 13 H 4.929339 5.567832 3.712747 4.934177 6.010928 14 H 4.861683 4.768618 2.444718 5.579213 5.925301 15 C 3.697278 5.313791 4.638057 2.662211 4.595197 16 H 4.053489 5.932708 5.585336 2.450707 4.773859 17 H 4.601776 6.016064 4.942597 3.694962 5.551806 18 O 4.841028 5.508017 3.937013 4.821461 5.858314 19 O 6.004824 7.348003 6.282017 4.999470 6.862310 11 12 13 14 15 11 S 0.000000 12 C 3.108380 0.000000 13 H 3.019210 1.083553 0.000000 14 H 3.798548 1.084098 1.811302 0.000000 15 C 2.340772 2.890973 2.704341 3.956594 0.000000 16 H 2.808178 3.971322 3.734202 5.031782 1.082314 17 H 2.512949 2.713917 2.132929 3.743430 1.084790 18 O 1.453892 2.079168 2.206464 2.489888 2.895431 19 O 1.426707 4.196516 3.783275 4.898588 2.950482 16 17 18 19 16 H 0.000000 17 H 1.792300 0.000000 18 O 3.729645 2.848600 0.000000 19 O 3.052816 2.843132 2.602299 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 3.010433 0.271659 -0.604336 2 6 0 2.114292 1.198104 -0.181637 3 6 0 0.880807 0.816858 0.496080 4 6 0 0.585249 -0.605929 0.635804 5 6 0 1.574803 -1.555268 0.133901 6 6 0 2.737055 -1.138598 -0.428404 7 1 0 3.939186 0.553009 -1.095530 8 1 0 2.291121 2.264594 -0.325915 9 1 0 1.346688 -2.614184 0.248051 10 1 0 3.495330 -1.846686 -0.762777 11 16 0 -1.981519 -0.160697 -0.592859 12 6 0 -0.029497 1.772808 0.860823 13 1 0 -0.835108 1.610301 1.566989 14 1 0 0.081671 2.810361 0.566896 15 6 0 -0.628287 -1.045352 1.099878 16 1 0 -0.884420 -2.096729 1.120039 17 1 0 -1.240327 -0.472084 1.788020 18 8 0 -1.497221 1.206931 -0.498776 19 8 0 -3.247651 -0.697322 -0.212810 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0039945 0.6907932 0.5896140 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1277548294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\TS xylxlene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000616 0.001336 0.003202 Ang= -0.40 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) = -0.354639252686E-02 A.U. after 17 cycles NFock= 16 Conv=0.24D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001941688 0.001734729 0.000086591 2 6 0.002101846 -0.001685568 -0.001217550 3 6 0.001277717 -0.001182795 0.000448823 4 6 0.000673223 0.000817687 0.000634756 5 6 0.002266841 0.000900121 -0.001416304 6 6 -0.002263418 -0.000894982 0.001216403 7 1 0.000063607 0.000108174 0.000445253 8 1 0.000285025 -0.000099193 0.000260114 9 1 0.000373883 0.000043708 0.000368369 10 1 -0.000356464 -0.000071671 -0.000464130 11 16 -0.000335171 0.000718815 -0.000843120 12 6 -0.001268340 0.000428200 -0.000125132 13 1 -0.000147112 -0.000387720 -0.000182892 14 1 -0.000236327 0.000141696 0.000229320 15 6 -0.000430464 0.000118903 0.000165667 16 1 -0.000026177 -0.000303512 0.000073091 17 1 -0.000188534 0.000193554 0.000061772 18 8 0.000423456 -0.000401037 -0.000264405 19 8 -0.000271902 -0.000179110 0.000523374 ------------------------------------------------------------------- Cartesian Forces: Max 0.002266841 RMS 0.000851372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002690272 RMS 0.000582630 Search for a saddle point. Step number 27 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 13 14 16 17 18 21 22 23 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.35427 0.00225 0.00554 0.01041 0.01188 Eigenvalues --- 0.01709 0.02082 0.02139 0.02402 0.02635 Eigenvalues --- 0.02796 0.02929 0.03019 0.03349 0.04098 Eigenvalues --- 0.06550 0.07252 0.07604 0.09348 0.10399 Eigenvalues --- 0.10935 0.11102 0.11466 0.11954 0.12513 Eigenvalues --- 0.13736 0.14607 0.15498 0.16252 0.17571 Eigenvalues --- 0.20236 0.23829 0.25093 0.25527 0.26035 Eigenvalues --- 0.26327 0.26549 0.27731 0.27879 0.28149 Eigenvalues --- 0.36613 0.43950 0.45212 0.50359 0.51605 Eigenvalues --- 0.53006 0.54598 0.58855 0.68582 0.75152 Eigenvalues --- 1.22021 Eigenvectors required to have negative eigenvalues: R17 A29 R13 A22 D28 1 0.64642 0.48334 -0.27761 0.16336 0.15380 R9 D22 D21 D19 D20 1 -0.15344 -0.15320 -0.13661 -0.12362 -0.11594 RFO step: Lambda0=6.484178260D-06 Lambda=-7.98700327D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06132488 RMS(Int)= 0.00267711 Iteration 2 RMS(Cart)= 0.00478266 RMS(Int)= 0.00024490 Iteration 3 RMS(Cart)= 0.00002671 RMS(Int)= 0.00024450 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56338 -0.00265 0.00000 -0.01488 -0.01478 2.54859 R2 2.73489 0.00020 0.00000 0.00581 0.00575 2.74064 R3 2.05539 -0.00009 0.00000 0.00004 0.00004 2.05542 R4 2.75546 0.00045 0.00000 0.00472 0.00487 2.76033 R5 2.06100 -0.00007 0.00000 0.00006 0.00006 2.06106 R6 2.75874 -0.00098 0.00000 -0.00020 -0.00014 2.75860 R7 2.58798 0.00129 0.00000 0.00416 0.00416 2.59214 R8 2.75950 0.00012 0.00000 0.00600 0.00591 2.76541 R9 2.59184 0.00066 0.00000 0.00103 0.00103 2.59287 R10 2.56379 -0.00269 0.00000 -0.01543 -0.01559 2.54820 R11 2.05830 -0.00010 0.00000 0.00026 0.00026 2.05856 R12 2.05987 -0.00007 0.00000 0.00045 0.00045 2.06031 R13 2.74746 -0.00027 0.00000 -0.00363 -0.00363 2.74383 R14 2.69609 0.00042 0.00000 0.00337 0.00337 2.69946 R15 2.04762 0.00008 0.00000 0.00180 0.00180 2.04942 R16 2.04865 0.00007 0.00000 -0.00106 -0.00106 2.04759 R17 3.92906 0.00050 0.00000 0.00155 0.00155 3.93061 R18 2.04528 0.00030 0.00000 0.00130 0.00130 2.04657 R19 2.04996 0.00025 0.00000 0.00072 0.00072 2.05068 A1 2.09769 0.00010 0.00000 0.00076 0.00004 2.09773 A2 2.12724 -0.00020 0.00000 -0.00066 -0.00066 2.12659 A3 2.05812 0.00011 0.00000 0.00053 0.00053 2.05864 A4 2.12365 -0.00007 0.00000 0.00092 0.00064 2.12429 A5 2.11709 -0.00013 0.00000 0.00074 0.00086 2.11795 A6 2.04240 0.00020 0.00000 -0.00157 -0.00145 2.04095 A7 2.06074 -0.00006 0.00000 0.00229 0.00150 2.06224 A8 2.09853 0.00077 0.00000 0.01603 0.01558 2.11411 A9 2.11793 -0.00071 0.00000 -0.02420 -0.02443 2.09350 A10 2.05275 -0.00031 0.00000 -0.00543 -0.00605 2.04671 A11 2.12206 -0.00019 0.00000 0.00396 0.00411 2.12618 A12 2.10319 0.00050 0.00000 -0.00078 -0.00056 2.10262 A13 2.12154 0.00007 0.00000 0.00350 0.00272 2.12426 A14 2.04215 0.00015 0.00000 -0.00133 -0.00097 2.04118 A15 2.11932 -0.00022 0.00000 -0.00238 -0.00203 2.11730 A16 2.10770 0.00030 0.00000 0.00258 0.00182 2.10952 A17 2.05365 0.00002 0.00000 -0.00083 -0.00048 2.05317 A18 2.12184 -0.00031 0.00000 -0.00174 -0.00139 2.12045 A19 2.25517 -0.00028 0.00000 -0.00844 -0.00844 2.24673 A20 2.16891 -0.00024 0.00000 -0.01158 -0.01160 2.15731 A21 2.12667 0.00018 0.00000 0.01554 0.01552 2.14219 A22 1.67607 0.00135 0.00000 -0.00257 -0.00250 1.67358 A23 1.97847 0.00002 0.00000 -0.00434 -0.00429 1.97418 A24 1.43084 -0.00034 0.00000 0.01963 0.01969 1.45053 A25 1.72700 -0.00093 0.00000 -0.01702 -0.01695 1.71005 A26 2.12577 0.00000 0.00000 -0.00170 -0.00172 2.12405 A27 2.14663 -0.00002 0.00000 0.00050 0.00047 2.14710 A28 1.94767 0.00002 0.00000 0.00592 0.00590 1.95357 A29 2.13350 0.00149 0.00000 -0.02235 -0.02235 2.11115 D1 0.03598 -0.00016 0.00000 -0.05735 -0.05725 -0.02128 D2 -3.11646 -0.00008 0.00000 -0.04684 -0.04667 3.12006 D3 -3.12368 0.00003 0.00000 -0.01589 -0.01586 -3.13953 D4 0.00708 0.00011 0.00000 -0.00538 -0.00528 0.00180 D5 0.02364 -0.00014 0.00000 -0.01111 -0.01110 0.01254 D6 -3.11807 -0.00015 0.00000 -0.00067 -0.00063 -3.11870 D7 -3.10059 -0.00032 0.00000 -0.05095 -0.05090 3.13169 D8 0.04088 -0.00032 0.00000 -0.04051 -0.04042 0.00046 D9 -0.06834 0.00037 0.00000 0.05657 0.05640 -0.01194 D10 -3.09404 0.00048 0.00000 0.11485 0.11541 -2.97863 D11 3.08365 0.00029 0.00000 0.04647 0.04625 3.12990 D12 0.05795 0.00040 0.00000 0.10476 0.10526 0.16321 D13 0.04269 -0.00028 0.00000 0.00893 0.00884 0.05153 D14 -2.99015 -0.00025 0.00000 0.03254 0.03241 -2.95774 D15 3.06704 -0.00028 0.00000 -0.04721 -0.04668 3.02036 D16 0.03420 -0.00025 0.00000 -0.02360 -0.02311 0.01108 D17 -2.86851 -0.00016 0.00000 -0.05997 -0.05996 -2.92846 D18 0.11850 -0.00048 0.00000 -0.06345 -0.06337 0.05512 D19 1.94178 -0.00065 0.00000 -0.08154 -0.08151 1.86027 D20 0.39284 -0.00010 0.00000 -0.00165 -0.00171 0.39113 D21 -2.90334 -0.00042 0.00000 -0.00512 -0.00513 -2.90847 D22 -1.08006 -0.00059 0.00000 -0.02322 -0.02327 -1.10332 D23 0.01396 -0.00002 0.00000 -0.07598 -0.07584 -0.06188 D24 3.13600 -0.00009 0.00000 -0.08793 -0.08787 3.04813 D25 3.04803 -0.00010 0.00000 -0.09901 -0.09876 2.94927 D26 -0.11311 -0.00017 0.00000 -0.11096 -0.11079 -0.22390 D27 3.04247 0.00004 0.00000 -0.00957 -0.00961 3.03286 D28 -0.50499 0.00006 0.00000 0.00630 0.00626 -0.49873 D29 0.01273 0.00013 0.00000 0.01499 0.01502 0.02776 D30 2.74845 0.00015 0.00000 0.03085 0.03090 2.77935 D31 -0.04836 0.00022 0.00000 0.07873 0.07878 0.03042 D32 3.09335 0.00023 0.00000 0.06788 0.06790 -3.12193 D33 3.11364 0.00030 0.00000 0.09119 0.09132 -3.07822 D34 -0.02783 0.00030 0.00000 0.08034 0.08044 0.05261 D35 1.90892 -0.00092 0.00000 -0.17005 -0.17005 1.73886 D36 0.92161 0.00000 0.00000 0.14348 0.14347 1.06509 D37 -1.23986 0.00038 0.00000 0.15428 0.15420 -1.08565 D38 3.07934 0.00032 0.00000 0.15501 0.15509 -3.04875 Item Value Threshold Converged? Maximum Force 0.002690 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.205423 0.001800 NO RMS Displacement 0.061906 0.001200 NO Predicted change in Energy=-4.850453D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.346344 2.115696 -0.306905 2 6 0 -1.236832 2.999496 0.187875 3 6 0 -2.496671 2.566436 0.786980 4 6 0 -2.784636 1.135892 0.826937 5 6 0 -1.753314 0.229970 0.319790 6 6 0 -0.612264 0.692049 -0.230483 7 1 0 0.593213 2.435682 -0.751756 8 1 0 -1.047058 4.073120 0.158336 9 1 0 -1.934749 -0.838066 0.434014 10 1 0 0.145737 0.014138 -0.623628 11 16 0 -5.302965 1.629686 -0.562236 12 6 0 -3.474624 3.471197 1.113441 13 1 0 -4.335813 3.229115 1.726550 14 1 0 -3.387323 4.530291 0.901901 15 6 0 -4.022825 0.656557 1.172976 16 1 0 -4.264038 -0.397157 1.106692 17 1 0 -4.696719 1.185491 1.839081 18 8 0 -4.757674 2.970272 -0.445149 19 8 0 -6.592230 1.152265 -0.174351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348658 0.000000 3 C 2.454314 1.460706 0.000000 4 C 2.861971 2.505418 1.459787 0.000000 5 C 2.434805 2.820361 2.495981 1.463392 0.000000 6 C 1.450284 2.426813 2.845970 2.456487 1.348448 7 H 1.087682 2.133039 3.454300 3.948619 3.394049 8 H 2.130483 1.090667 2.183270 3.477573 3.910840 9 H 3.434632 3.908268 3.468570 2.184767 1.089342 10 H 2.181513 3.388568 3.935271 3.456812 2.131435 11 S 4.986931 4.355741 3.251641 2.918153 3.916273 12 C 3.693359 2.467162 1.371700 2.451902 3.754776 13 H 4.614163 3.467554 2.168958 2.756272 4.200374 14 H 4.066821 2.734553 2.159443 3.448304 4.636982 15 C 4.223227 3.771147 2.475031 1.372085 2.461825 16 H 4.864258 4.641708 3.465355 2.148751 2.704854 17 H 4.939261 4.241217 2.802524 2.164015 3.447448 18 O 4.495469 3.577416 2.606407 2.979267 4.137701 19 O 6.321144 5.676598 4.438203 3.937083 4.950749 6 7 8 9 10 6 C 0.000000 7 H 2.182924 0.000000 8 H 3.431015 2.489972 0.000000 9 H 2.128797 4.302798 4.998374 0.000000 10 H 1.090271 2.465872 4.302273 2.484609 0.000000 11 S 4.794986 5.954029 4.960074 4.292691 5.683495 12 C 4.209857 4.593316 2.677240 4.626293 5.298649 13 H 4.912382 5.573763 3.739993 4.896705 5.995306 14 H 4.869840 4.792352 2.497746 5.581053 5.933412 15 C 3.688208 5.308266 4.643015 2.672083 4.584473 16 H 4.038547 5.922136 5.588534 2.464241 4.754922 17 H 4.605362 6.021528 4.948063 3.701011 5.557552 18 O 4.735061 5.386259 3.917798 4.821336 5.728352 19 O 5.997911 7.321964 6.276226 5.101339 6.848166 11 12 13 14 15 11 S 0.000000 12 C 3.088995 0.000000 13 H 2.955012 1.084506 0.000000 14 H 3.771855 1.083536 1.809072 0.000000 15 C 2.365734 2.868147 2.649992 3.934865 0.000000 16 H 2.823612 3.948086 3.679568 5.009023 1.083000 17 H 2.516181 2.691565 2.078296 3.712212 1.085173 18 O 1.451972 2.079987 2.227385 2.475089 2.917466 19 O 1.428493 4.093327 3.608068 4.779206 2.943273 16 17 18 19 16 H 0.000000 17 H 1.796770 0.000000 18 O 3.740517 2.899460 0.000000 19 O 3.076078 2.765497 2.596937 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.980163 0.304661 -0.623588 2 6 0 2.117849 1.210319 -0.118539 3 6 0 0.887103 0.805668 0.556136 4 6 0 0.596439 -0.620990 0.661679 5 6 0 1.598742 -1.549937 0.138265 6 6 0 2.713313 -1.113909 -0.482963 7 1 0 3.898108 0.603532 -1.124692 8 1 0 2.309701 2.281180 -0.196025 9 1 0 1.419353 -2.612214 0.299676 10 1 0 3.448953 -1.809468 -0.887590 11 16 0 -1.984672 -0.164268 -0.620853 12 6 0 -0.070678 1.726682 0.896652 13 1 0 -0.901901 1.511300 1.559096 14 1 0 0.009931 2.777018 0.642984 15 6 0 -0.625139 -1.081093 1.084374 16 1 0 -0.872955 -2.135232 1.067984 17 1 0 -1.264029 -0.525043 1.762775 18 8 0 -1.429671 1.176788 -0.578848 19 8 0 -3.255225 -0.620688 -0.153984 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0035388 0.6909090 0.5957505 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4332158945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\TS xylxlene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.007653 0.000689 -0.000573 Ang= -0.88 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) = -0.323172806236E-02 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004162577 -0.004114359 -0.001251013 2 6 -0.005236122 0.004092193 0.002777189 3 6 -0.003662226 0.001702680 -0.001470884 4 6 -0.000326554 -0.001719360 0.000022299 5 6 -0.005350843 -0.002070958 0.003100463 6 6 0.005431726 0.002312061 -0.002379702 7 1 0.000133145 -0.000272690 -0.000442838 8 1 -0.000371241 0.000243515 0.000058838 9 1 -0.001078287 -0.000201753 -0.001184737 10 1 0.000552233 0.000175302 0.000285827 11 16 0.000012931 -0.001387483 -0.000254964 12 6 0.002945833 0.000227721 0.000165598 13 1 0.000232586 0.000328886 0.000052122 14 1 0.000733515 -0.000358687 -0.000310194 15 6 0.001740051 0.000244678 0.000124024 16 1 -0.000029874 0.000434250 0.000321676 17 1 0.000124720 -0.000359986 0.000029394 18 8 -0.000539078 0.000358276 0.000814879 19 8 0.000524909 0.000365712 -0.000457974 ------------------------------------------------------------------- Cartesian Forces: Max 0.005431726 RMS 0.001931783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006382185 RMS 0.001194075 Search for a saddle point. Step number 28 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 14 16 17 18 22 23 25 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.34478 0.00087 0.00641 0.00935 0.01158 Eigenvalues --- 0.01656 0.02086 0.02203 0.02386 0.02616 Eigenvalues --- 0.02764 0.02930 0.03027 0.03380 0.04041 Eigenvalues --- 0.06614 0.07256 0.07529 0.09271 0.10389 Eigenvalues --- 0.10933 0.11107 0.11467 0.12079 0.12583 Eigenvalues --- 0.13789 0.14533 0.15479 0.16240 0.17492 Eigenvalues --- 0.20081 0.23815 0.25092 0.25520 0.26002 Eigenvalues --- 0.26327 0.26549 0.27726 0.27752 0.28145 Eigenvalues --- 0.36768 0.43971 0.45142 0.50419 0.51744 Eigenvalues --- 0.53023 0.54619 0.59330 0.68621 0.75317 Eigenvalues --- 1.21759 Eigenvectors required to have negative eigenvalues: R17 A29 R13 A22 D28 1 -0.63717 -0.48669 0.28461 -0.16958 -0.15813 D22 R9 D19 D21 D18 1 0.15630 0.15352 0.13951 0.13604 0.11925 RFO step: Lambda0=2.560239534D-08 Lambda=-9.84238659D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06685550 RMS(Int)= 0.00167109 Iteration 2 RMS(Cart)= 0.00248404 RMS(Int)= 0.00029431 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00029431 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54859 0.00620 0.00000 0.00665 0.00691 2.55550 R2 2.74064 -0.00052 0.00000 -0.00289 -0.00274 2.73790 R3 2.05542 0.00022 0.00000 0.00000 0.00000 2.05542 R4 2.76033 -0.00124 0.00000 -0.00202 -0.00190 2.75844 R5 2.06106 0.00017 0.00000 -0.00028 -0.00028 2.06078 R6 2.75860 0.00148 0.00000 0.00055 0.00039 2.75899 R7 2.59214 -0.00309 0.00000 -0.00231 -0.00231 2.58983 R8 2.76541 -0.00028 0.00000 -0.00286 -0.00312 2.76229 R9 2.59287 -0.00165 0.00000 0.00047 0.00047 2.59333 R10 2.54820 0.00638 0.00000 0.00762 0.00751 2.55571 R11 2.05856 0.00025 0.00000 0.00001 0.00001 2.05857 R12 2.06031 0.00017 0.00000 -0.00018 -0.00018 2.06014 R13 2.74383 0.00080 0.00000 0.00237 0.00237 2.74620 R14 2.69946 -0.00072 0.00000 -0.00095 -0.00095 2.69851 R15 2.04942 -0.00023 0.00000 -0.00109 -0.00109 2.04833 R16 2.04759 -0.00023 0.00000 0.00075 0.00075 2.04834 R17 3.93061 0.00008 0.00000 0.01907 0.01907 3.94967 R18 2.04657 -0.00044 0.00000 -0.00073 -0.00073 2.04585 R19 2.05068 -0.00023 0.00000 -0.00052 -0.00052 2.05016 A1 2.09773 -0.00035 0.00000 0.00019 -0.00021 2.09752 A2 2.12659 0.00055 0.00000 0.00023 0.00031 2.12690 A3 2.05864 -0.00020 0.00000 0.00004 0.00012 2.05877 A4 2.12429 0.00009 0.00000 -0.00060 -0.00097 2.12333 A5 2.11795 0.00036 0.00000 -0.00055 -0.00038 2.11756 A6 2.04095 -0.00045 0.00000 0.00114 0.00130 2.04225 A7 2.06224 0.00044 0.00000 0.00244 0.00114 2.06338 A8 2.11411 -0.00224 0.00000 -0.00713 -0.00730 2.10681 A9 2.09350 0.00186 0.00000 0.01379 0.01370 2.10720 A10 2.04671 0.00079 0.00000 0.00264 0.00146 2.04817 A11 2.12618 -0.00019 0.00000 0.00069 0.00126 2.12744 A12 2.10262 -0.00059 0.00000 -0.00239 -0.00181 2.10082 A13 2.12426 -0.00032 0.00000 0.00054 -0.00059 2.12367 A14 2.04118 -0.00025 0.00000 0.00061 0.00115 2.04233 A15 2.11730 0.00057 0.00000 -0.00083 -0.00030 2.11700 A16 2.10952 -0.00062 0.00000 0.00051 -0.00023 2.10929 A17 2.05317 -0.00008 0.00000 -0.00002 0.00029 2.05346 A18 2.12045 0.00070 0.00000 -0.00034 -0.00002 2.12042 A19 2.24673 -0.00016 0.00000 0.00084 0.00084 2.24757 A20 2.15731 0.00005 0.00000 0.00895 0.00891 2.16621 A21 2.14219 -0.00027 0.00000 -0.00952 -0.00961 2.13258 A22 1.67358 -0.00194 0.00000 0.00797 0.00804 1.68161 A23 1.97418 0.00027 0.00000 0.00157 0.00169 1.97587 A24 1.45053 0.00083 0.00000 -0.03668 -0.03660 1.41393 A25 1.71005 0.00101 0.00000 0.02214 0.02220 1.73226 A26 2.12405 0.00016 0.00000 0.00046 0.00043 2.12448 A27 2.14710 0.00007 0.00000 -0.00317 -0.00319 2.14391 A28 1.95357 -0.00031 0.00000 -0.00124 -0.00127 1.95230 A29 2.11115 0.00066 0.00000 0.00018 0.00018 2.11134 D1 -0.02128 0.00035 0.00000 0.04666 0.04671 0.02543 D2 3.12006 0.00014 0.00000 0.03590 0.03598 -3.12715 D3 -3.13953 0.00001 0.00000 0.02285 0.02286 -3.11668 D4 0.00180 -0.00020 0.00000 0.01209 0.01213 0.01393 D5 0.01254 -0.00011 0.00000 -0.03479 -0.03479 -0.02225 D6 -3.11870 -0.00017 0.00000 -0.05022 -0.05022 3.11427 D7 3.13169 0.00022 0.00000 -0.01189 -0.01186 3.11983 D8 0.00046 0.00017 0.00000 -0.02732 -0.02729 -0.02683 D9 -0.01194 -0.00009 0.00000 0.01782 0.01775 0.00581 D10 -2.97863 -0.00062 0.00000 -0.04274 -0.04248 -3.02111 D11 3.12990 0.00012 0.00000 0.02814 0.02803 -3.12525 D12 0.16321 -0.00042 0.00000 -0.03243 -0.03219 0.13102 D13 0.05153 -0.00035 0.00000 -0.09043 -0.09050 -0.03897 D14 -2.95774 -0.00042 0.00000 -0.09831 -0.09845 -3.05619 D15 3.02036 -0.00024 0.00000 -0.03276 -0.03244 2.98792 D16 0.01108 -0.00031 0.00000 -0.04064 -0.04039 -0.02930 D17 -2.92846 0.00006 0.00000 0.06564 0.06559 -2.86287 D18 0.05512 0.00052 0.00000 0.07407 0.07410 0.12922 D19 1.86027 0.00034 0.00000 0.10401 0.10398 1.96425 D20 0.39113 -0.00033 0.00000 0.00517 0.00516 0.39629 D21 -2.90847 0.00012 0.00000 0.01360 0.01366 -2.89481 D22 -1.10332 -0.00006 0.00000 0.04354 0.04354 -1.05978 D23 -0.06188 0.00062 0.00000 0.10516 0.10519 0.04330 D24 3.04813 0.00079 0.00000 0.11644 0.11645 -3.11861 D25 2.94927 0.00072 0.00000 0.11317 0.11325 3.06252 D26 -0.22390 0.00089 0.00000 0.12445 0.12451 -0.09939 D27 3.03286 0.00025 0.00000 0.02753 0.02748 3.06035 D28 -0.49873 -0.00008 0.00000 0.01457 0.01454 -0.48419 D29 0.02776 0.00007 0.00000 0.01901 0.01905 0.04681 D30 2.77935 -0.00025 0.00000 0.00606 0.00610 2.78545 D31 0.03042 -0.00041 0.00000 -0.04367 -0.04368 -0.01326 D32 -3.12193 -0.00036 0.00000 -0.02764 -0.02765 3.13360 D33 -3.07822 -0.00058 0.00000 -0.05547 -0.05544 -3.13366 D34 0.05261 -0.00052 0.00000 -0.03944 -0.03941 0.01320 D35 1.73886 0.00065 0.00000 0.07506 0.07506 1.81393 D36 1.06509 -0.00047 0.00000 -0.05762 -0.05768 1.00741 D37 -1.08565 -0.00071 0.00000 -0.06441 -0.06457 -1.15022 D38 -3.04875 -0.00099 0.00000 -0.06066 -0.06043 -3.10918 Item Value Threshold Converged? Maximum Force 0.006382 0.000450 NO RMS Force 0.001194 0.000300 NO Maximum Displacement 0.307769 0.001800 NO RMS Displacement 0.066602 0.001200 NO Predicted change in Energy=-5.598654D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.308481 2.112687 -0.245523 2 6 0 -1.219991 3.003350 0.206828 3 6 0 -2.507137 2.575392 0.746119 4 6 0 -2.793724 1.144654 0.795558 5 6 0 -1.784112 0.238302 0.251598 6 6 0 -0.607009 0.694997 -0.233075 7 1 0 0.660633 2.426411 -0.626896 8 1 0 -1.020239 4.075339 0.193667 9 1 0 -2.013062 -0.826536 0.271150 10 1 0 0.146881 0.015640 -0.631334 11 16 0 -5.328178 1.582912 -0.514315 12 6 0 -3.471401 3.494377 1.068408 13 1 0 -4.332478 3.279253 1.690638 14 1 0 -3.368405 4.546899 0.830698 15 6 0 -4.015258 0.663252 1.194807 16 1 0 -4.249833 -0.393077 1.160147 17 1 0 -4.662699 1.198477 1.881360 18 8 0 -4.824652 2.943255 -0.426048 19 8 0 -6.607984 1.076547 -0.133722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352315 0.000000 3 C 2.455920 1.459701 0.000000 4 C 2.863105 2.505592 1.459995 0.000000 5 C 2.436788 2.822363 2.495858 1.461740 0.000000 6 C 1.448833 2.428530 2.846962 2.458048 1.352423 7 H 1.087681 2.136516 3.455739 3.949539 3.396520 8 H 2.133422 1.090520 2.183096 3.477993 3.912762 9 H 3.436797 3.911665 3.470276 2.184039 1.089348 10 H 2.180323 3.390763 3.936181 3.458013 2.134919 11 S 5.054727 4.406233 3.245301 2.886397 3.867170 12 C 3.693176 2.460137 1.370477 2.460669 3.757147 13 H 4.615425 3.459102 2.172419 2.779468 4.220473 14 H 4.055463 2.717984 2.153085 3.450618 4.627024 15 C 4.232684 3.776994 2.476294 1.372332 2.459317 16 H 4.877398 4.650212 3.467018 2.148905 2.702570 17 H 4.931392 4.232477 2.798413 2.162159 3.444464 18 O 4.595458 3.660290 2.623008 2.975223 4.125634 19 O 6.385125 5.732278 4.453942 3.926420 4.911300 6 7 8 9 10 6 C 0.000000 7 H 2.181698 0.000000 8 H 3.432139 2.493515 0.000000 9 H 2.132202 4.305437 5.002007 0.000000 10 H 1.090177 2.464910 4.303946 2.487788 0.000000 11 S 4.812164 6.048968 5.027103 4.172815 5.696165 12 C 4.211310 4.592201 2.666624 4.629542 5.299311 13 H 4.925258 5.570409 3.720967 4.924646 6.008942 14 H 4.857373 4.780607 2.478319 5.569906 5.918369 15 C 3.695405 5.318956 4.649168 2.661090 4.591034 16 H 4.049091 5.937652 5.597419 2.445680 4.765243 17 H 4.601407 6.011409 4.938842 3.703246 5.553809 18 O 4.783347 5.513240 4.017365 4.754203 5.773145 19 O 6.013913 7.409328 6.350026 4.989885 6.855752 11 12 13 14 15 11 S 0.000000 12 C 3.099408 0.000000 13 H 2.954794 1.083929 0.000000 14 H 3.799340 1.083935 1.809933 0.000000 15 C 2.343209 2.885659 2.681406 3.953949 0.000000 16 H 2.805562 3.965687 3.711369 5.028798 1.082616 17 H 2.515931 2.711317 2.115432 3.740457 1.084897 18 O 1.453225 2.090077 2.198974 2.504344 2.912165 19 O 1.427992 4.138740 3.654878 4.844411 2.942453 16 17 18 19 16 H 0.000000 17 H 1.795453 0.000000 18 O 3.738655 2.897345 0.000000 19 O 3.065088 2.803490 2.598139 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 3.038955 0.257503 -0.556306 2 6 0 2.165359 1.190364 -0.114317 3 6 0 0.893843 0.819519 0.499238 4 6 0 0.581050 -0.600040 0.635622 5 6 0 1.548458 -1.555478 0.099018 6 6 0 2.712932 -1.150676 -0.457025 7 1 0 3.997173 0.529516 -0.993201 8 1 0 2.385771 2.255544 -0.192059 9 1 0 1.299293 -2.612540 0.183962 10 1 0 3.435591 -1.866273 -0.849674 11 16 0 -1.997204 -0.174035 -0.590110 12 6 0 -0.037377 1.775098 0.812135 13 1 0 -0.875530 1.611593 1.479719 14 1 0 0.076510 2.811373 0.515350 15 6 0 -0.631909 -1.032943 1.109560 16 1 0 -0.888813 -2.084189 1.140197 17 1 0 -1.238939 -0.448699 1.793061 18 8 0 -1.463299 1.177553 -0.594318 19 8 0 -3.269659 -0.631535 -0.131075 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0309583 0.6862677 0.5876508 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1131685234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\TS xylxlene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.010839 -0.000194 0.004334 Ang= 1.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360504002111E-02 A.U. after 16 cycles NFock= 15 Conv=0.72D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001164935 -0.001249210 -0.000615170 2 6 -0.002130303 0.001065372 -0.000016279 3 6 -0.000797874 0.000426086 0.001281823 4 6 -0.000237154 -0.000368233 -0.000184108 5 6 -0.001504683 -0.000752174 0.000939051 6 6 0.001594044 0.000731781 -0.000866736 7 1 0.000045803 -0.000106347 -0.000222596 8 1 -0.000146310 0.000100435 0.000066342 9 1 -0.000175448 -0.000061812 0.000002774 10 1 0.000300951 0.000046001 0.000280233 11 16 -0.000614798 0.000012835 -0.001619997 12 6 0.000845476 0.000011322 -0.000102773 13 1 0.000097824 -0.000003431 -0.000090106 14 1 0.000287688 -0.000133698 0.000194542 15 6 0.001200325 0.000874003 -0.000129528 16 1 -0.000292814 0.000098507 -0.000075636 17 1 -0.000055286 -0.000221512 0.000414204 18 8 0.000231120 -0.000551315 0.000580989 19 8 0.000186501 0.000081392 0.000162973 ------------------------------------------------------------------- Cartesian Forces: Max 0.002130303 RMS 0.000684335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003619439 RMS 0.000630567 Search for a saddle point. Step number 29 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 14 16 17 18 19 21 22 23 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.33777 0.00545 0.00733 0.00917 0.01140 Eigenvalues --- 0.01691 0.02090 0.02213 0.02387 0.02625 Eigenvalues --- 0.02776 0.02890 0.03032 0.03386 0.04075 Eigenvalues --- 0.06526 0.07249 0.07495 0.09324 0.10390 Eigenvalues --- 0.10936 0.11109 0.11470 0.12119 0.12630 Eigenvalues --- 0.13566 0.14595 0.15494 0.16265 0.17581 Eigenvalues --- 0.20319 0.23807 0.25098 0.25520 0.26010 Eigenvalues --- 0.26333 0.26562 0.27698 0.27761 0.28147 Eigenvalues --- 0.36928 0.44078 0.45166 0.50480 0.51780 Eigenvalues --- 0.53067 0.54706 0.59919 0.68629 0.75445 Eigenvalues --- 1.21485 Eigenvectors required to have negative eigenvalues: R17 A29 R13 A22 R9 1 -0.65560 -0.48247 0.28367 -0.16547 0.15222 D28 D22 D21 D19 D20 1 -0.14895 0.14622 0.12650 0.11972 0.10824 RFO step: Lambda0=2.475965923D-05 Lambda=-2.58803360D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03554577 RMS(Int)= 0.00038858 Iteration 2 RMS(Cart)= 0.00068986 RMS(Int)= 0.00006927 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00006927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55550 0.00198 0.00000 0.00396 0.00399 2.55950 R2 2.73790 -0.00015 0.00000 -0.00181 -0.00176 2.73614 R3 2.05542 0.00009 0.00000 -0.00003 -0.00003 2.05539 R4 2.75844 -0.00057 0.00000 -0.00196 -0.00198 2.75645 R5 2.06078 0.00007 0.00000 0.00019 0.00019 2.06097 R6 2.75899 -0.00034 0.00000 -0.00050 -0.00056 2.75843 R7 2.58983 -0.00132 0.00000 -0.00020 -0.00020 2.58962 R8 2.76229 0.00004 0.00000 -0.00116 -0.00119 2.76110 R9 2.59333 -0.00096 0.00000 -0.00120 -0.00120 2.59213 R10 2.55571 0.00199 0.00000 0.00397 0.00400 2.55971 R11 2.05857 0.00010 0.00000 -0.00022 -0.00022 2.05835 R12 2.06014 0.00008 0.00000 -0.00008 -0.00008 2.06005 R13 2.74620 0.00015 0.00000 0.00074 0.00074 2.74694 R14 2.69851 -0.00015 0.00000 -0.00089 -0.00089 2.69763 R15 2.04833 -0.00013 0.00000 -0.00003 -0.00003 2.04830 R16 2.04834 -0.00015 0.00000 -0.00036 -0.00036 2.04798 R17 3.94967 0.00087 0.00000 -0.02567 -0.02567 3.92401 R18 2.04585 -0.00003 0.00000 -0.00009 -0.00009 2.04576 R19 2.05016 0.00019 0.00000 0.00025 0.00025 2.05041 A1 2.09752 -0.00013 0.00000 0.00021 0.00011 2.09763 A2 2.12690 0.00022 0.00000 0.00017 0.00022 2.12711 A3 2.05877 -0.00009 0.00000 -0.00038 -0.00033 2.05844 A4 2.12333 0.00002 0.00000 0.00082 0.00063 2.12396 A5 2.11756 0.00017 0.00000 -0.00044 -0.00035 2.11721 A6 2.04225 -0.00019 0.00000 -0.00039 -0.00029 2.04195 A7 2.06338 0.00018 0.00000 -0.00091 -0.00125 2.06214 A8 2.10681 -0.00052 0.00000 -0.00438 -0.00429 2.10251 A9 2.10720 0.00033 0.00000 0.00327 0.00335 2.11055 A10 2.04817 0.00047 0.00000 0.00308 0.00280 2.05097 A11 2.12744 -0.00087 0.00000 -0.00453 -0.00439 2.12305 A12 2.10082 0.00043 0.00000 0.00160 0.00174 2.10256 A13 2.12367 -0.00026 0.00000 -0.00093 -0.00112 2.12255 A14 2.04233 -0.00002 0.00000 -0.00031 -0.00021 2.04212 A15 2.11700 0.00028 0.00000 0.00124 0.00134 2.11834 A16 2.10929 -0.00027 0.00000 -0.00049 -0.00059 2.10870 A17 2.05346 -0.00003 0.00000 -0.00015 -0.00010 2.05336 A18 2.12042 0.00030 0.00000 0.00065 0.00070 2.12112 A19 2.24757 -0.00019 0.00000 0.00251 0.00251 2.25008 A20 2.16621 -0.00019 0.00000 -0.00259 -0.00260 2.16361 A21 2.13258 0.00006 0.00000 -0.00039 -0.00042 2.13216 A22 1.68161 0.00003 0.00000 -0.00752 -0.00752 1.67409 A23 1.97587 0.00010 0.00000 0.00179 0.00178 1.97766 A24 1.41393 0.00079 0.00000 0.02166 0.02167 1.43560 A25 1.73226 -0.00065 0.00000 -0.00459 -0.00460 1.72765 A26 2.12448 0.00024 0.00000 0.00168 0.00168 2.12616 A27 2.14391 0.00007 0.00000 0.00300 0.00300 2.14690 A28 1.95230 -0.00031 0.00000 -0.00372 -0.00372 1.94858 A29 2.11134 0.00362 0.00000 0.01594 0.01594 2.12728 D1 0.02543 -0.00004 0.00000 -0.00370 -0.00370 0.02173 D2 -3.12715 -0.00004 0.00000 -0.00470 -0.00470 -3.13184 D3 -3.11668 -0.00001 0.00000 -0.00436 -0.00436 -3.12104 D4 0.01393 -0.00001 0.00000 -0.00536 -0.00536 0.00857 D5 -0.02225 0.00013 0.00000 0.02590 0.02589 0.00364 D6 3.11427 0.00022 0.00000 0.02955 0.02953 -3.13939 D7 3.11983 0.00011 0.00000 0.02653 0.02653 -3.13682 D8 -0.02683 0.00019 0.00000 0.03018 0.03017 0.00334 D9 0.00581 -0.00010 0.00000 -0.03583 -0.03580 -0.02999 D10 -3.02111 0.00004 0.00000 -0.01621 -0.01623 -3.03734 D11 -3.12525 -0.00010 0.00000 -0.03487 -0.03484 3.12309 D12 0.13102 0.00004 0.00000 -0.01525 -0.01528 0.11574 D13 -0.03897 0.00014 0.00000 0.05254 0.05255 0.01358 D14 -3.05619 -0.00016 0.00000 0.05101 0.05102 -3.00517 D15 2.98792 -0.00006 0.00000 0.03238 0.03237 3.02029 D16 -0.02930 -0.00035 0.00000 0.03086 0.03084 0.00153 D17 -2.86287 -0.00042 0.00000 -0.01758 -0.01759 -2.88047 D18 0.12922 -0.00064 0.00000 -0.02782 -0.02783 0.10139 D19 1.96425 -0.00140 0.00000 -0.03864 -0.03864 1.92561 D20 0.39629 -0.00027 0.00000 0.00283 0.00284 0.39912 D21 -2.89481 -0.00049 0.00000 -0.00740 -0.00740 -2.90220 D22 -1.05978 -0.00124 0.00000 -0.01822 -0.01821 -1.07799 D23 0.04330 -0.00006 0.00000 -0.03265 -0.03267 0.01063 D24 -3.11861 -0.00010 0.00000 -0.03233 -0.03235 3.13222 D25 3.06252 0.00013 0.00000 -0.03161 -0.03162 3.03090 D26 -0.09939 0.00009 0.00000 -0.03129 -0.03130 -0.13069 D27 3.06035 -0.00006 0.00000 -0.01329 -0.01330 3.04705 D28 -0.48419 -0.00015 0.00000 -0.01112 -0.01113 -0.49533 D29 0.04681 -0.00036 0.00000 -0.01494 -0.01493 0.03187 D30 2.78545 -0.00045 0.00000 -0.01278 -0.01277 2.77268 D31 -0.01326 -0.00006 0.00000 -0.00661 -0.00663 -0.01989 D32 3.13360 -0.00015 0.00000 -0.01040 -0.01041 3.12319 D33 -3.13366 -0.00002 0.00000 -0.00693 -0.00695 -3.14061 D34 0.01320 -0.00011 0.00000 -0.01072 -0.01073 0.00247 D35 1.81393 -0.00042 0.00000 0.00902 0.00902 1.82294 D36 1.00741 -0.00044 0.00000 -0.01516 -0.01518 0.99223 D37 -1.15022 -0.00026 0.00000 -0.01402 -0.01403 -1.16425 D38 -3.10918 -0.00053 0.00000 -0.01874 -0.01872 -3.12790 Item Value Threshold Converged? Maximum Force 0.003619 0.000450 NO RMS Force 0.000631 0.000300 NO Maximum Displacement 0.114410 0.001800 NO RMS Displacement 0.035608 0.001200 NO Predicted change in Energy=-1.201268D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.325651 2.112205 -0.273387 2 6 0 -1.240329 3.001652 0.181280 3 6 0 -2.508092 2.569584 0.759001 4 6 0 -2.792310 1.138525 0.803887 5 6 0 -1.773873 0.231378 0.279756 6 6 0 -0.601866 0.691920 -0.219317 7 1 0 0.628454 2.430417 -0.687439 8 1 0 -1.055110 4.075676 0.141050 9 1 0 -1.990673 -0.835078 0.325536 10 1 0 0.164075 0.012959 -0.594467 11 16 0 -5.310141 1.608976 -0.537536 12 6 0 -3.465851 3.488823 1.099014 13 1 0 -4.316462 3.270362 1.734315 14 1 0 -3.360508 4.543027 0.870859 15 6 0 -4.020626 0.660382 1.183591 16 1 0 -4.262468 -0.393745 1.135837 17 1 0 -4.676151 1.190870 1.866351 18 8 0 -4.806168 2.965284 -0.398079 19 8 0 -6.593381 1.088915 -0.190185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354428 0.000000 3 C 2.457248 1.458653 0.000000 4 C 2.862338 2.503503 1.459700 0.000000 5 C 2.437380 2.822904 2.497190 1.461110 0.000000 6 C 1.447905 2.429604 2.848934 2.458546 1.354538 7 H 1.087664 2.138535 3.456801 3.949008 3.397412 8 H 2.135202 1.090619 2.182048 3.476215 3.913372 9 H 3.437656 3.912074 3.470927 2.183243 1.089232 10 H 2.179393 3.392111 3.938106 3.458685 2.137198 11 S 5.016787 4.361148 3.233458 2.891403 3.882130 12 C 3.693159 2.456119 1.370370 2.462653 3.760974 13 H 4.615059 3.456402 2.170836 2.780910 4.220891 14 H 4.053216 2.710446 2.152581 3.452241 4.632184 15 C 4.228879 3.770441 2.472466 1.371698 2.459443 16 H 4.874856 4.644699 3.464269 2.149280 2.704950 17 H 4.934997 4.233589 2.797778 2.163429 3.443999 18 O 4.562710 3.612781 2.603184 2.972775 4.138660 19 O 6.351258 5.696641 4.447800 3.929221 4.917710 6 7 8 9 10 6 C 0.000000 7 H 2.180641 0.000000 8 H 3.432943 2.495527 0.000000 9 H 2.134800 4.306901 5.002481 0.000000 10 H 1.090133 2.463411 4.305004 2.491688 0.000000 11 S 4.807297 5.997011 4.964914 4.211551 5.702416 12 C 4.214627 4.590749 2.659655 4.633632 5.303383 13 H 4.925775 5.569793 3.717989 4.924285 6.009085 14 H 4.861031 4.775273 2.462905 5.576544 5.923798 15 C 3.695547 5.314858 4.641703 2.663338 4.592643 16 H 4.051557 5.934757 5.590390 2.452023 4.770077 17 H 4.604212 6.016407 4.940720 3.700050 5.556157 18 O 4.782917 5.468539 3.948932 4.784703 5.784298 19 O 6.004724 7.362186 6.301024 5.015241 6.854512 11 12 13 14 15 11 S 0.000000 12 C 3.100568 0.000000 13 H 2.984779 1.083914 0.000000 14 H 3.793850 1.083742 1.810823 0.000000 15 C 2.350523 2.883576 2.683805 3.950758 0.000000 16 H 2.812239 3.963621 3.713054 5.025481 1.082567 17 H 2.520997 2.708177 2.114497 3.736158 1.085031 18 O 1.453618 2.076494 2.209070 2.487853 2.903675 19 O 1.427523 4.147654 3.694154 4.848523 2.947875 16 17 18 19 16 H 0.000000 17 H 1.793262 0.000000 18 O 3.732503 2.879773 0.000000 19 O 3.064273 2.813451 2.599637 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 3.011645 0.273059 -0.592042 2 6 0 2.130507 1.198052 -0.142087 3 6 0 0.885613 0.814917 0.514505 4 6 0 0.585611 -0.607593 0.645615 5 6 0 1.566930 -1.555338 0.122511 6 6 0 2.720202 -1.138348 -0.452689 7 1 0 3.949416 0.555503 -1.065144 8 1 0 2.327299 2.265751 -0.245726 9 1 0 1.338948 -2.614724 0.232746 10 1 0 3.459154 -1.846883 -0.827279 11 16 0 -1.985735 -0.167693 -0.601333 12 6 0 -0.043514 1.764510 0.850526 13 1 0 -0.866344 1.591309 1.534501 14 1 0 0.064497 2.804117 0.564083 15 6 0 -0.629684 -1.047349 1.105210 16 1 0 -0.886875 -2.098776 1.122649 17 1 0 -1.245921 -0.473185 1.789227 18 8 0 -1.458606 1.186181 -0.554778 19 8 0 -3.257929 -0.650117 -0.169349 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0122844 0.6902597 0.5914371 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2769458999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\TS xylxlene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003474 0.000019 -0.002212 Ang= -0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372471337619E-02 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166653 0.000205658 0.000135230 2 6 0.000240853 -0.000212747 -0.000095038 3 6 0.000058516 -0.000304700 -0.000278302 4 6 0.000134737 0.000198062 0.000052336 5 6 0.000321384 0.000136823 -0.000104784 6 6 -0.000318714 -0.000107222 0.000097655 7 1 -0.000032780 0.000011352 -0.000047758 8 1 0.000022617 -0.000004828 0.000006457 9 1 -0.000004043 0.000004767 -0.000025616 10 1 0.000003029 -0.000010187 0.000036644 11 16 0.000143195 -0.000104567 -0.000347889 12 6 -0.000155957 0.000076908 0.000289773 13 1 -0.000083245 -0.000011768 -0.000088094 14 1 0.000062797 -0.000006340 -0.000032789 15 6 -0.000195179 0.000125024 -0.000011268 16 1 -0.000015714 0.000002581 0.000033052 17 1 0.000034024 -0.000025015 0.000030271 18 8 -0.000037250 0.000009057 0.000199832 19 8 -0.000011618 0.000017141 0.000150289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347889 RMS 0.000139245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000429611 RMS 0.000115627 Search for a saddle point. Step number 30 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 10 11 14 16 17 18 21 22 23 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.33174 0.00499 0.00717 0.00841 0.01110 Eigenvalues --- 0.01697 0.02015 0.02147 0.02386 0.02625 Eigenvalues --- 0.02773 0.02877 0.03033 0.03443 0.04031 Eigenvalues --- 0.06444 0.07254 0.07463 0.09357 0.10368 Eigenvalues --- 0.10936 0.11109 0.11468 0.12135 0.12620 Eigenvalues --- 0.13577 0.14580 0.15493 0.16259 0.17550 Eigenvalues --- 0.20171 0.23797 0.25100 0.25521 0.26015 Eigenvalues --- 0.26334 0.26566 0.27722 0.27777 0.28148 Eigenvalues --- 0.36792 0.44147 0.45124 0.50517 0.51866 Eigenvalues --- 0.53079 0.54704 0.60166 0.68669 0.75507 Eigenvalues --- 1.21320 Eigenvectors required to have negative eigenvalues: R17 A29 R13 A22 D28 1 0.64240 0.48692 -0.28748 0.16847 0.15480 R9 D22 D21 D19 D30 1 -0.15343 -0.14663 -0.13330 -0.12317 0.10991 RFO step: Lambda0=1.572655287D-07 Lambda=-3.34362918D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00203292 RMS(Int)= 0.00000199 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55950 -0.00030 0.00000 -0.00058 -0.00058 2.55892 R2 2.73614 0.00005 0.00000 0.00025 0.00025 2.73639 R3 2.05539 -0.00001 0.00000 0.00000 0.00000 2.05538 R4 2.75645 0.00001 0.00000 0.00022 0.00022 2.75667 R5 2.06097 0.00000 0.00000 0.00002 0.00002 2.06099 R6 2.75843 -0.00036 0.00000 -0.00059 -0.00059 2.75785 R7 2.58962 0.00009 0.00000 0.00058 0.00058 2.59020 R8 2.76110 -0.00002 0.00000 0.00012 0.00012 2.76122 R9 2.59213 0.00014 0.00000 0.00028 0.00028 2.59242 R10 2.55971 -0.00032 0.00000 -0.00065 -0.00065 2.55905 R11 2.05835 0.00000 0.00000 0.00003 0.00003 2.05839 R12 2.06005 0.00000 0.00000 0.00004 0.00004 2.06009 R13 2.74694 0.00005 0.00000 0.00005 0.00005 2.74699 R14 2.69763 0.00004 0.00000 0.00032 0.00032 2.69794 R15 2.04830 0.00002 0.00000 -0.00003 -0.00003 2.04828 R16 2.04798 0.00001 0.00000 -0.00010 -0.00010 2.04788 R17 3.92401 -0.00004 0.00000 0.00109 0.00109 3.92510 R18 2.04576 0.00000 0.00000 0.00016 0.00016 2.04592 R19 2.05041 -0.00001 0.00000 0.00003 0.00003 2.05044 A1 2.09763 -0.00001 0.00000 -0.00007 -0.00007 2.09757 A2 2.12711 -0.00001 0.00000 0.00001 0.00001 2.12713 A3 2.05844 0.00002 0.00000 0.00005 0.00005 2.05849 A4 2.12396 -0.00007 0.00000 -0.00011 -0.00011 2.12385 A5 2.11721 0.00002 0.00000 -0.00004 -0.00004 2.11717 A6 2.04195 0.00005 0.00000 0.00015 0.00015 2.04211 A7 2.06214 0.00009 0.00000 0.00016 0.00016 2.06230 A8 2.10251 0.00034 0.00000 0.00009 0.00009 2.10260 A9 2.11055 -0.00043 0.00000 -0.00015 -0.00015 2.11039 A10 2.05097 -0.00002 0.00000 -0.00014 -0.00014 2.05082 A11 2.12305 -0.00022 0.00000 -0.00013 -0.00013 2.12292 A12 2.10256 0.00024 0.00000 0.00035 0.00035 2.10290 A13 2.12255 -0.00003 0.00000 0.00003 0.00003 2.12258 A14 2.04212 0.00002 0.00000 0.00000 0.00000 2.04212 A15 2.11834 0.00001 0.00000 -0.00002 -0.00002 2.11832 A16 2.10870 0.00004 0.00000 0.00008 0.00008 2.10877 A17 2.05336 0.00000 0.00000 0.00002 0.00002 2.05338 A18 2.12112 -0.00003 0.00000 -0.00009 -0.00009 2.12103 A19 2.25008 -0.00018 0.00000 -0.00101 -0.00101 2.24908 A20 2.16361 -0.00008 0.00000 -0.00027 -0.00027 2.16334 A21 2.13216 0.00007 0.00000 -0.00092 -0.00092 2.13124 A22 1.67409 -0.00030 0.00000 -0.00041 -0.00041 1.67368 A23 1.97766 0.00002 0.00000 0.00143 0.00143 1.97909 A24 1.43560 0.00007 0.00000 -0.00173 -0.00173 1.43388 A25 1.72765 0.00012 0.00000 0.00072 0.00072 1.72837 A26 2.12616 0.00004 0.00000 -0.00007 -0.00007 2.12609 A27 2.14690 -0.00003 0.00000 -0.00001 -0.00001 2.14689 A28 1.94858 -0.00002 0.00000 -0.00065 -0.00065 1.94793 A29 2.12728 0.00000 0.00000 0.00037 0.00037 2.12765 D1 0.02173 -0.00001 0.00000 -0.00043 -0.00043 0.02130 D2 -3.13184 0.00001 0.00000 -0.00062 -0.00062 -3.13246 D3 -3.12104 -0.00003 0.00000 -0.00227 -0.00227 -3.12331 D4 0.00857 -0.00002 0.00000 -0.00246 -0.00246 0.00612 D5 0.00364 0.00000 0.00000 0.00231 0.00230 0.00594 D6 -3.13939 0.00001 0.00000 0.00265 0.00265 -3.13674 D7 -3.13682 0.00002 0.00000 0.00407 0.00407 -3.13275 D8 0.00334 0.00003 0.00000 0.00442 0.00442 0.00775 D9 -0.02999 0.00001 0.00000 -0.00205 -0.00205 -0.03203 D10 -3.03734 0.00004 0.00000 -0.00283 -0.00283 -3.04017 D11 3.12309 0.00000 0.00000 -0.00187 -0.00187 3.12123 D12 0.11574 0.00002 0.00000 -0.00265 -0.00265 0.11309 D13 0.01358 -0.00002 0.00000 0.00268 0.00268 0.01626 D14 -3.00517 -0.00003 0.00000 0.00198 0.00198 -3.00320 D15 3.02029 0.00002 0.00000 0.00348 0.00348 3.02377 D16 0.00153 0.00000 0.00000 0.00279 0.00279 0.00432 D17 -2.88047 -0.00012 0.00000 -0.00233 -0.00233 -2.88279 D18 0.10139 0.00004 0.00000 -0.00030 -0.00030 0.10109 D19 1.92561 0.00001 0.00000 0.00004 0.00004 1.92565 D20 0.39912 -0.00014 0.00000 -0.00316 -0.00316 0.39596 D21 -2.90220 0.00003 0.00000 -0.00113 -0.00113 -2.90333 D22 -1.07799 -0.00001 0.00000 -0.00079 -0.00079 -1.07878 D23 0.01063 0.00001 0.00000 -0.00093 -0.00093 0.00971 D24 3.13222 0.00002 0.00000 -0.00041 -0.00041 3.13181 D25 3.03090 0.00000 0.00000 -0.00027 -0.00027 3.03063 D26 -0.13069 0.00000 0.00000 0.00024 0.00024 -0.13045 D27 3.04705 0.00002 0.00000 0.00039 0.00039 3.04744 D28 -0.49533 -0.00004 0.00000 -0.00204 -0.00204 -0.49737 D29 0.03187 0.00002 0.00000 -0.00029 -0.00029 0.03158 D30 2.77268 -0.00004 0.00000 -0.00273 -0.00273 2.76996 D31 -0.01989 0.00000 0.00000 -0.00158 -0.00158 -0.02147 D32 3.12319 -0.00001 0.00000 -0.00193 -0.00193 3.12126 D33 -3.14061 -0.00001 0.00000 -0.00211 -0.00211 3.14046 D34 0.00247 -0.00002 0.00000 -0.00247 -0.00247 0.00000 D35 1.82294 -0.00027 0.00000 0.00024 0.00024 1.82319 D36 0.99223 -0.00019 0.00000 -0.00179 -0.00179 0.99044 D37 -1.16425 -0.00015 0.00000 -0.00149 -0.00149 -1.16574 D38 -3.12790 -0.00017 0.00000 -0.00269 -0.00269 -3.13058 Item Value Threshold Converged? Maximum Force 0.000430 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.009185 0.001800 NO RMS Displacement 0.002033 0.001200 NO Predicted change in Energy=-1.593272D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.325854 2.112274 -0.274049 2 6 0 -1.240721 3.001558 0.179640 3 6 0 -2.508065 2.569281 0.758418 4 6 0 -2.792503 1.138572 0.802985 5 6 0 -1.773164 0.231346 0.280573 6 6 0 -0.601047 0.691756 -0.217427 7 1 0 0.627043 2.430597 -0.690781 8 1 0 -1.056077 4.075640 0.138032 9 1 0 -1.989886 -0.835142 0.326409 10 1 0 0.166180 0.012581 -0.589606 11 16 0 -5.310273 1.609974 -0.538087 12 6 0 -3.465344 3.488615 1.100753 13 1 0 -4.316276 3.268841 1.735147 14 1 0 -3.358941 4.542865 0.873559 15 6 0 -4.021458 0.660737 1.181548 16 1 0 -4.263386 -0.393462 1.133886 17 1 0 -4.676704 1.190561 1.865114 18 8 0 -4.807483 2.966474 -0.395998 19 8 0 -6.593170 1.089063 -0.190052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354120 0.000000 3 C 2.457008 1.458770 0.000000 4 C 2.862247 2.503458 1.459390 0.000000 5 C 2.437253 2.822722 2.496869 1.461173 0.000000 6 C 1.448036 2.429409 2.848524 2.458325 1.354193 7 H 1.087662 2.138264 3.456634 3.948919 3.397239 8 H 2.134910 1.090631 2.182261 3.476162 3.913199 9 H 3.437560 3.911912 3.470625 2.183315 1.089250 10 H 2.179537 3.391916 3.937698 3.458463 2.136849 11 S 5.016618 4.360377 3.233197 2.891342 3.883550 12 C 3.693344 2.456546 1.370675 2.462536 3.761113 13 H 4.614974 3.456889 2.170947 2.780082 4.220140 14 H 4.052702 2.709983 2.152274 3.451818 4.632010 15 C 4.228855 3.770380 2.472233 1.371848 2.459870 16 H 4.874952 4.644701 3.464097 2.149446 2.705501 17 H 4.935126 4.233971 2.797971 2.163570 3.444040 18 O 4.563938 3.613085 2.603413 2.973033 4.140745 19 O 6.350847 5.695877 4.447327 3.928567 4.918294 6 7 8 9 10 6 C 0.000000 7 H 2.180788 0.000000 8 H 3.432793 2.495193 0.000000 9 H 2.134491 4.306745 5.002326 0.000000 10 H 1.090153 2.463622 4.304859 2.491252 0.000000 11 S 4.808612 5.995704 4.963348 4.213183 5.704897 12 C 4.214761 4.590929 2.660074 4.633731 5.303592 13 H 4.925123 5.569936 3.718951 4.923343 6.008337 14 H 4.860789 4.774611 2.462211 5.576437 5.923749 15 C 3.695579 5.314752 4.641548 2.663869 4.592755 16 H 4.051725 5.934730 5.590297 2.452734 4.770362 17 H 4.603994 6.016646 4.941197 3.700010 5.555791 18 O 4.785429 5.468833 3.948225 4.786754 5.787943 19 O 6.005342 7.360837 6.299736 5.015926 6.856184 11 12 13 14 15 11 S 0.000000 12 C 3.101427 0.000000 13 H 2.984537 1.083901 0.000000 14 H 3.795035 1.083689 1.811619 0.000000 15 C 2.349307 2.883173 2.682461 3.950280 0.000000 16 H 2.811622 3.963393 3.711707 5.025248 1.082652 17 H 2.520454 2.707895 2.113302 3.735990 1.085045 18 O 1.453644 2.077073 2.207824 2.488987 2.902225 19 O 1.427691 4.148171 3.693517 4.849769 2.945921 16 17 18 19 16 H 0.000000 17 H 1.792945 0.000000 18 O 3.731723 2.878124 0.000000 19 O 3.062447 2.811911 2.599185 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 3.011413 0.273782 -0.592667 2 6 0 2.129759 1.198272 -0.143616 3 6 0 0.885443 0.814561 0.513995 4 6 0 0.585640 -0.607710 0.644691 5 6 0 1.568225 -1.555133 0.123210 6 6 0 2.721531 -1.137840 -0.450890 7 1 0 3.947770 0.556530 -1.068374 8 1 0 2.325592 2.266034 -0.248541 9 1 0 1.340642 -2.614625 0.233434 10 1 0 3.462118 -1.846213 -0.822605 11 16 0 -1.985746 -0.167543 -0.601937 12 6 0 -0.043380 1.764059 0.852361 13 1 0 -0.866540 1.589216 1.535500 14 1 0 0.065422 2.803795 0.566890 15 6 0 -0.630211 -1.047601 1.103133 16 1 0 -0.887168 -2.099172 1.120606 17 1 0 -1.246315 -0.474290 1.788008 18 8 0 -1.460082 1.186830 -0.552628 19 8 0 -3.257432 -0.651195 -0.169275 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0126676 0.6902113 0.5913539 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2806813638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\TS xylxlene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000137 -0.000002 -0.000111 Ang= -0.02 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) = -0.372631365906E-02 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013571 -0.000058145 -0.000064607 2 6 -0.000033727 -0.000001809 0.000092771 3 6 -0.000078840 0.000065560 -0.000120905 4 6 0.000075767 0.000031369 0.000050285 5 6 -0.000093968 -0.000004604 -0.000003631 6 6 0.000054476 0.000047456 -0.000034749 7 1 0.000017604 -0.000009311 0.000022318 8 1 -0.000012281 0.000004758 0.000002509 9 1 -0.000005241 -0.000003189 0.000025390 10 1 0.000003576 0.000007250 -0.000016791 11 16 0.000042782 -0.000173839 -0.000256162 12 6 0.000069220 -0.000189308 0.000028267 13 1 -0.000036483 0.000067563 -0.000018541 14 1 -0.000018556 0.000024786 0.000009193 15 6 -0.000082828 0.000029673 0.000023294 16 1 0.000003015 0.000027663 0.000001048 17 1 0.000020255 0.000016066 0.000005575 18 8 0.000032435 0.000094254 0.000152380 19 8 0.000029225 0.000023806 0.000102355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256162 RMS 0.000068883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307444 RMS 0.000080388 Search for a saddle point. Step number 31 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 10 11 14 16 17 18 21 22 23 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.32643 0.00456 0.00750 0.00955 0.01157 Eigenvalues --- 0.01715 0.01961 0.02132 0.02382 0.02639 Eigenvalues --- 0.02766 0.02858 0.03042 0.03457 0.04023 Eigenvalues --- 0.06323 0.07211 0.07440 0.09391 0.10345 Eigenvalues --- 0.10936 0.11109 0.11466 0.12150 0.12589 Eigenvalues --- 0.13491 0.14564 0.15490 0.16257 0.17545 Eigenvalues --- 0.20003 0.23788 0.25099 0.25526 0.26017 Eigenvalues --- 0.26335 0.26568 0.27723 0.27788 0.28148 Eigenvalues --- 0.36786 0.44190 0.45117 0.50540 0.51846 Eigenvalues --- 0.53084 0.54708 0.60324 0.68686 0.75606 Eigenvalues --- 1.20684 Eigenvectors required to have negative eigenvalues: R17 A29 R13 A22 D28 1 0.63719 0.48896 -0.29058 0.17165 0.15640 R9 D22 D21 D19 D30 1 -0.15433 -0.14263 -0.13028 -0.12067 0.11563 RFO step: Lambda0=1.591811334D-07 Lambda=-8.67440684D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067402 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55892 0.00007 0.00000 0.00015 0.00015 2.55907 R2 2.73639 0.00000 0.00000 -0.00011 -0.00011 2.73628 R3 2.05538 0.00000 0.00000 0.00000 0.00000 2.05539 R4 2.75667 -0.00006 0.00000 -0.00008 -0.00008 2.75660 R5 2.06099 0.00000 0.00000 0.00002 0.00002 2.06101 R6 2.75785 -0.00014 0.00000 0.00004 0.00004 2.75789 R7 2.59020 -0.00018 0.00000 -0.00017 -0.00017 2.59003 R8 2.76122 -0.00004 0.00000 -0.00011 -0.00011 2.76111 R9 2.59242 0.00004 0.00000 -0.00001 -0.00001 2.59241 R10 2.55905 0.00009 0.00000 0.00017 0.00017 2.55922 R11 2.05839 0.00001 0.00000 0.00001 0.00001 2.05839 R12 2.06009 0.00000 0.00000 0.00001 0.00001 2.06010 R13 2.74699 0.00013 0.00000 0.00018 0.00018 2.74717 R14 2.69794 -0.00001 0.00000 0.00007 0.00007 2.69801 R15 2.04828 0.00000 0.00000 0.00004 0.00004 2.04831 R16 2.04788 0.00002 0.00000 0.00012 0.00012 2.04800 R17 3.92510 -0.00005 0.00000 0.00076 0.00076 3.92586 R18 2.04592 -0.00003 0.00000 -0.00009 -0.00009 2.04583 R19 2.05044 0.00000 0.00000 0.00002 0.00002 2.05046 A1 2.09757 -0.00001 0.00000 -0.00002 -0.00002 2.09754 A2 2.12713 0.00002 0.00000 0.00001 0.00001 2.12714 A3 2.05849 0.00000 0.00000 0.00001 0.00001 2.05850 A4 2.12385 -0.00005 0.00000 0.00007 0.00007 2.12391 A5 2.11717 0.00004 0.00000 0.00001 0.00001 2.11718 A6 2.04211 0.00001 0.00000 -0.00008 -0.00008 2.04203 A7 2.06230 0.00007 0.00000 -0.00009 -0.00009 2.06220 A8 2.10260 0.00024 0.00000 0.00007 0.00007 2.10267 A9 2.11039 -0.00031 0.00000 0.00001 0.00001 2.11040 A10 2.05082 0.00003 0.00000 0.00009 0.00009 2.05091 A11 2.12292 -0.00016 0.00000 -0.00015 -0.00015 2.12277 A12 2.10290 0.00013 0.00000 0.00000 0.00000 2.10291 A13 2.12258 -0.00004 0.00000 -0.00002 -0.00002 2.12255 A14 2.04212 0.00000 0.00000 -0.00003 -0.00003 2.04209 A15 2.11832 0.00003 0.00000 0.00005 0.00005 2.11837 A16 2.10877 0.00000 0.00000 -0.00002 -0.00002 2.10875 A17 2.05338 -0.00001 0.00000 -0.00001 -0.00001 2.05337 A18 2.12103 0.00001 0.00000 0.00003 0.00003 2.12106 A19 2.24908 -0.00012 0.00000 -0.00057 -0.00057 2.24851 A20 2.16334 -0.00004 0.00000 0.00063 0.00063 2.16397 A21 2.13124 0.00011 0.00000 0.00018 0.00018 2.13142 A22 1.67368 -0.00028 0.00000 -0.00013 -0.00013 1.67355 A23 1.97909 -0.00006 0.00000 -0.00081 -0.00081 1.97827 A24 1.43388 0.00011 0.00000 -0.00026 -0.00026 1.43361 A25 1.72837 0.00010 0.00000 0.00037 0.00037 1.72874 A26 2.12609 0.00002 0.00000 0.00008 0.00008 2.12618 A27 2.14689 -0.00004 0.00000 -0.00013 -0.00013 2.14676 A28 1.94793 0.00002 0.00000 0.00000 0.00000 1.94793 A29 2.12765 -0.00002 0.00000 0.00042 0.00042 2.12807 D1 0.02130 -0.00001 0.00000 -0.00002 -0.00002 0.02128 D2 -3.13246 0.00002 0.00000 0.00018 0.00018 -3.13228 D3 -3.12331 0.00000 0.00000 0.00003 0.00003 -3.12328 D4 0.00612 0.00002 0.00000 0.00022 0.00022 0.00634 D5 0.00594 -0.00001 0.00000 0.00025 0.00025 0.00620 D6 -3.13674 -0.00001 0.00000 0.00023 0.00023 -3.13651 D7 -3.13275 -0.00002 0.00000 0.00021 0.00021 -3.13254 D8 0.00775 -0.00001 0.00000 0.00019 0.00019 0.00794 D9 -0.03203 0.00003 0.00000 -0.00026 -0.00026 -0.03230 D10 -3.04017 0.00006 0.00000 -0.00013 -0.00013 -3.04031 D11 3.12123 0.00001 0.00000 -0.00046 -0.00046 3.12077 D12 0.11309 0.00003 0.00000 -0.00032 -0.00032 0.11276 D13 0.01626 -0.00003 0.00000 0.00031 0.00031 0.01657 D14 -3.00320 -0.00003 0.00000 0.00086 0.00086 -3.00233 D15 3.02377 -0.00002 0.00000 0.00019 0.00019 3.02396 D16 0.00432 -0.00002 0.00000 0.00074 0.00074 0.00506 D17 -2.88279 -0.00007 0.00000 -0.00087 -0.00087 -2.88367 D18 0.10109 0.00003 0.00000 -0.00090 -0.00090 0.10019 D19 1.92565 -0.00001 0.00000 -0.00049 -0.00049 1.92516 D20 0.39596 -0.00007 0.00000 -0.00073 -0.00073 0.39523 D21 -2.90333 0.00003 0.00000 -0.00076 -0.00076 -2.90409 D22 -1.07878 -0.00001 0.00000 -0.00035 -0.00035 -1.07913 D23 0.00971 0.00002 0.00000 -0.00010 -0.00010 0.00961 D24 3.13181 0.00001 0.00000 -0.00008 -0.00008 3.13174 D25 3.03063 0.00000 0.00000 -0.00065 -0.00065 3.02998 D26 -0.13045 -0.00001 0.00000 -0.00063 -0.00063 -0.13108 D27 3.04744 0.00000 0.00000 -0.00001 -0.00001 3.04742 D28 -0.49737 -0.00001 0.00000 -0.00017 -0.00017 -0.49755 D29 0.03158 0.00000 0.00000 0.00054 0.00054 0.03213 D30 2.76996 0.00000 0.00000 0.00038 0.00038 2.77034 D31 -0.02147 0.00001 0.00000 -0.00019 -0.00019 -0.02166 D32 3.12126 0.00000 0.00000 -0.00017 -0.00017 3.12109 D33 3.14046 0.00002 0.00000 -0.00021 -0.00021 3.14025 D34 0.00000 0.00001 0.00000 -0.00019 -0.00019 -0.00019 D35 1.82319 -0.00021 0.00000 0.00010 0.00010 1.82328 D36 0.99044 -0.00016 0.00000 -0.00113 -0.00113 0.98931 D37 -1.16574 -0.00015 0.00000 -0.00177 -0.00177 -1.16752 D38 -3.13058 -0.00009 0.00000 -0.00089 -0.00089 -3.13147 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.002591 0.001800 NO RMS Displacement 0.000674 0.001200 YES Predicted change in Energy=-3.541380D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.326116 2.112169 -0.274519 2 6 0 -1.240951 3.001492 0.179396 3 6 0 -2.507992 2.569292 0.758792 4 6 0 -2.792359 1.138551 0.803450 5 6 0 -1.773190 0.231290 0.280923 6 6 0 -0.601129 0.691694 -0.217458 7 1 0 0.626583 2.430509 -0.691697 8 1 0 -1.056537 4.075603 0.137324 9 1 0 -1.989940 -0.835189 0.326949 10 1 0 0.166104 0.012507 -0.589613 11 16 0 -5.309635 1.609849 -0.539286 12 6 0 -3.465109 3.488536 1.101465 13 1 0 -4.316381 3.269210 1.735590 14 1 0 -3.358675 4.542988 0.874922 15 6 0 -4.021480 0.660887 1.181673 16 1 0 -4.263555 -0.393236 1.134138 17 1 0 -4.676763 1.190925 1.865057 18 8 0 -4.807566 2.966554 -0.395617 19 8 0 -6.592440 1.088500 -0.191423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354199 0.000000 3 C 2.457086 1.458728 0.000000 4 C 2.862220 2.503370 1.459411 0.000000 5 C 2.437262 2.822694 2.496907 1.461117 0.000000 6 C 1.447977 2.429409 2.848607 2.458337 1.354283 7 H 1.087664 2.138342 3.456695 3.948897 3.397273 8 H 2.134995 1.090639 2.182181 3.476072 3.913177 9 H 3.437586 3.911889 3.470642 2.183249 1.089255 10 H 2.179483 3.391932 3.937782 3.458482 2.136950 11 S 5.015764 4.359744 3.233380 2.891668 3.883248 12 C 3.693371 2.456481 1.370586 2.462485 3.761054 13 H 4.615355 3.457121 2.171243 2.780510 4.220526 14 H 4.052963 2.710115 2.152353 3.451958 4.632207 15 C 4.228762 3.770190 2.472142 1.371843 2.459820 16 H 4.874915 4.644550 3.464024 2.149452 2.705536 17 H 4.935038 4.233723 2.797729 2.163499 3.443997 18 O 4.563774 3.612839 2.603559 2.973285 4.140872 19 O 6.349931 5.695216 4.447288 3.928472 4.917631 6 7 8 9 10 6 C 0.000000 7 H 2.180747 0.000000 8 H 3.432799 2.495297 0.000000 9 H 2.134607 4.306810 5.002307 0.000000 10 H 1.090156 2.463574 4.304885 2.491425 0.000000 11 S 4.807973 5.994615 4.962518 4.212950 5.704187 12 C 4.214767 4.590947 2.659968 4.633637 5.303604 13 H 4.925554 5.570282 3.719046 4.923687 6.008773 14 H 4.861051 4.774845 2.462181 5.576603 5.924034 15 C 3.695580 5.314656 4.641318 2.663822 4.592788 16 H 4.051820 5.934699 5.590091 2.452794 4.770515 17 H 4.604008 6.016563 4.940897 3.699990 5.555846 18 O 4.785482 5.468546 3.947687 4.786896 5.788041 19 O 6.004493 7.359726 6.298974 5.015207 6.855234 11 12 13 14 15 11 S 0.000000 12 C 3.102226 0.000000 13 H 2.985816 1.083921 0.000000 14 H 3.795989 1.083752 1.811205 0.000000 15 C 2.349803 2.882981 2.682749 3.950204 0.000000 16 H 2.811935 3.963172 3.711879 5.025167 1.082606 17 H 2.521287 2.707433 2.113269 3.735512 1.085057 18 O 1.453741 2.077477 2.207920 2.489719 2.902047 19 O 1.427726 4.148726 3.694498 4.850547 2.945859 16 17 18 19 16 H 0.000000 17 H 1.792916 0.000000 18 O 3.731526 2.877606 0.000000 19 O 3.062084 2.812369 2.598953 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 3.010891 0.273437 -0.593540 2 6 0 2.129402 1.198148 -0.144383 3 6 0 0.885524 0.814792 0.514170 4 6 0 0.585759 -0.607456 0.645437 5 6 0 1.568032 -1.555116 0.123954 6 6 0 2.721176 -1.138068 -0.450860 7 1 0 3.946955 0.555999 -1.069940 8 1 0 2.325011 2.265880 -0.250117 9 1 0 1.340405 -2.614545 0.234729 10 1 0 3.461671 -1.846594 -0.822474 11 16 0 -1.985424 -0.167748 -0.602528 12 6 0 -0.043021 1.764355 0.852756 13 1 0 -0.866410 1.590191 1.535825 14 1 0 0.065837 2.804235 0.567591 15 6 0 -0.630207 -1.047001 1.103893 16 1 0 -0.887345 -2.098472 1.121858 17 1 0 -1.246203 -0.473254 1.788519 18 8 0 -1.460337 1.186913 -0.552123 19 8 0 -3.256973 -0.651664 -0.169641 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0118680 0.6902938 0.5914635 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2792002618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\TS xylxlene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000115 -0.000012 0.000000 Ang= 0.01 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) = -0.372681504729E-02 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043212 0.000037662 -0.000024055 2 6 0.000061436 -0.000026376 0.000051106 3 6 -0.000095209 0.000050962 -0.000107331 4 6 -0.000027334 0.000017205 0.000011925 5 6 0.000027105 0.000004804 -0.000040246 6 6 -0.000039013 -0.000025522 0.000004688 7 1 0.000011529 -0.000004397 0.000022071 8 1 0.000000231 -0.000000037 0.000005589 9 1 0.000006425 0.000000316 0.000023934 10 1 -0.000006167 0.000003344 -0.000017750 11 16 0.000061136 -0.000064764 -0.000152508 12 6 0.000050069 -0.000081953 0.000079415 13 1 -0.000013946 0.000009769 -0.000028882 14 1 -0.000001617 -0.000005360 -0.000022271 15 6 -0.000025986 0.000031330 0.000062286 16 1 -0.000002621 0.000010604 -0.000005698 17 1 0.000004330 0.000017584 -0.000026069 18 8 -0.000006285 0.000010148 0.000085360 19 8 0.000039128 0.000014681 0.000078436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152508 RMS 0.000044314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000272855 RMS 0.000067975 Search for a saddle point. Step number 32 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 10 11 14 16 17 18 21 22 23 25 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.31358 -0.00033 0.00757 0.00982 0.01254 Eigenvalues --- 0.01780 0.01909 0.02269 0.02413 0.02528 Eigenvalues --- 0.02771 0.02902 0.03038 0.03498 0.04383 Eigenvalues --- 0.05939 0.06852 0.07537 0.08823 0.10328 Eigenvalues --- 0.10935 0.11108 0.11456 0.12006 0.12344 Eigenvalues --- 0.13419 0.14542 0.15487 0.16228 0.17542 Eigenvalues --- 0.20045 0.23780 0.25096 0.25530 0.26017 Eigenvalues --- 0.26335 0.26561 0.27710 0.27788 0.28148 Eigenvalues --- 0.36398 0.44208 0.45209 0.50538 0.51919 Eigenvalues --- 0.53095 0.54830 0.60438 0.68641 0.75632 Eigenvalues --- 1.16710 Eigenvectors required to have negative eigenvalues: R17 A29 R13 A22 D28 1 0.60610 0.48527 -0.30099 0.18008 0.16794 R9 A19 D22 A25 D29 1 -0.15535 0.13943 -0.12830 -0.12710 -0.11515 RFO step: Lambda0=1.952112932D-07 Lambda=-3.48718817D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11257154 RMS(Int)= 0.01496628 Iteration 2 RMS(Cart)= 0.02619035 RMS(Int)= 0.00091609 Iteration 3 RMS(Cart)= 0.00097684 RMS(Int)= 0.00073895 Iteration 4 RMS(Cart)= 0.00000110 RMS(Int)= 0.00073895 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55907 -0.00002 0.00000 -0.01401 -0.01364 2.54542 R2 2.73628 0.00004 0.00000 0.01248 0.01255 2.74883 R3 2.05539 0.00000 0.00000 0.00056 0.00056 2.05595 R4 2.75660 -0.00002 0.00000 0.01352 0.01381 2.77041 R5 2.06101 0.00000 0.00000 -0.00011 -0.00011 2.06090 R6 2.75789 -0.00009 0.00000 0.01175 0.01166 2.76955 R7 2.59003 -0.00016 0.00000 -0.02960 -0.02960 2.56043 R8 2.76111 0.00000 0.00000 0.01132 0.01096 2.77208 R9 2.59241 0.00001 0.00000 -0.02438 -0.02438 2.56803 R10 2.55922 -0.00002 0.00000 -0.01418 -0.01446 2.54476 R11 2.05839 0.00000 0.00000 0.00039 0.00039 2.05878 R12 2.06010 0.00000 0.00000 -0.00017 -0.00017 2.05992 R13 2.74717 0.00002 0.00000 -0.00296 -0.00296 2.74422 R14 2.69801 -0.00002 0.00000 -0.00011 -0.00011 2.69790 R15 2.04831 -0.00001 0.00000 -0.00313 -0.00313 2.04518 R16 2.04800 0.00000 0.00000 -0.00030 -0.00030 2.04769 R17 3.92586 -0.00006 0.00000 0.14417 0.14417 4.07004 R18 2.04583 -0.00001 0.00000 -0.00439 -0.00439 2.04144 R19 2.05046 -0.00001 0.00000 -0.00400 -0.00400 2.04646 A1 2.09754 0.00000 0.00000 0.00302 0.00284 2.10039 A2 2.12714 0.00000 0.00000 0.00464 0.00437 2.13151 A3 2.05850 -0.00001 0.00000 -0.00755 -0.00780 2.05070 A4 2.12391 -0.00005 0.00000 0.00053 -0.00037 2.12355 A5 2.11718 0.00003 0.00000 0.00653 0.00520 2.12239 A6 2.04203 0.00002 0.00000 -0.00615 -0.00742 2.03461 A7 2.06220 0.00006 0.00000 -0.00279 -0.00376 2.05845 A8 2.10267 0.00020 0.00000 -0.00336 -0.00403 2.09864 A9 2.11040 -0.00026 0.00000 0.01460 0.01398 2.12438 A10 2.05091 0.00000 0.00000 -0.00390 -0.00479 2.04612 A11 2.12277 -0.00011 0.00000 -0.00528 -0.00487 2.11790 A12 2.10291 0.00011 0.00000 0.00795 0.00838 2.11128 A13 2.12255 -0.00003 0.00000 0.00278 0.00153 2.12409 A14 2.04209 0.00001 0.00000 -0.01097 -0.01060 2.03149 A15 2.11837 0.00002 0.00000 0.00760 0.00795 2.12632 A16 2.10875 0.00001 0.00000 0.00152 0.00061 2.10936 A17 2.05337 -0.00001 0.00000 -0.00645 -0.00641 2.04696 A18 2.12106 0.00000 0.00000 0.00497 0.00502 2.12608 A19 2.24851 -0.00007 0.00000 -0.02820 -0.02820 2.22031 A20 2.16397 -0.00006 0.00000 0.01470 0.01111 2.17509 A21 2.13142 0.00009 0.00000 -0.00709 -0.00957 2.12185 A22 1.67355 -0.00027 0.00000 -0.02158 -0.02115 1.65240 A23 1.97827 -0.00001 0.00000 0.01105 0.00797 1.98625 A24 1.43361 0.00008 0.00000 -0.08720 -0.08672 1.34690 A25 1.72874 0.00011 0.00000 -0.01573 -0.01574 1.71300 A26 2.12618 0.00002 0.00000 0.00932 0.00813 2.13430 A27 2.14676 -0.00002 0.00000 -0.00135 -0.00255 2.14421 A28 1.94793 0.00001 0.00000 0.02249 0.02125 1.96917 A29 2.12807 -0.00014 0.00000 -0.02173 -0.02173 2.10634 D1 0.02128 -0.00001 0.00000 -0.06217 -0.06213 -0.04084 D2 -3.13228 0.00001 0.00000 0.03032 0.03058 -3.10170 D3 -3.12328 0.00000 0.00000 -0.02147 -0.02132 3.13858 D4 0.00634 0.00002 0.00000 0.07102 0.07138 0.07772 D5 0.00620 -0.00001 0.00000 0.02867 0.02886 0.03505 D6 -3.13651 -0.00001 0.00000 0.07161 0.07162 -3.06489 D7 -3.13254 -0.00002 0.00000 -0.01047 -0.01011 3.14053 D8 0.00794 -0.00001 0.00000 0.03247 0.03264 0.04058 D9 -0.03230 0.00002 0.00000 0.01070 0.01040 -0.02190 D10 -3.04031 0.00004 0.00000 -0.06146 -0.06128 -3.10158 D11 3.12077 0.00001 0.00000 -0.07807 -0.07795 3.04282 D12 0.11276 0.00003 0.00000 -0.15023 -0.14963 -0.03687 D13 0.01657 -0.00002 0.00000 0.07067 0.07066 0.08723 D14 -3.00233 -0.00003 0.00000 0.08145 0.08137 -2.92096 D15 3.02396 -0.00001 0.00000 0.14172 0.14199 -3.11723 D16 0.00506 -0.00001 0.00000 0.15250 0.15270 0.15776 D17 -2.88367 -0.00006 0.00000 -0.12920 -0.12928 -3.01294 D18 0.10019 0.00006 0.00000 0.02540 0.02546 0.12566 D19 1.92516 0.00003 0.00000 -0.01015 -0.00979 1.91537 D20 0.39523 -0.00006 0.00000 -0.20198 -0.20229 0.19294 D21 -2.90409 0.00005 0.00000 -0.04739 -0.04755 -2.95164 D22 -1.07913 0.00003 0.00000 -0.08293 -0.08280 -1.16193 D23 0.00961 0.00001 0.00000 -0.10567 -0.10567 -0.09606 D24 3.13174 0.00000 0.00000 -0.14005 -0.13984 2.99190 D25 3.02998 -0.00001 0.00000 -0.11729 -0.11731 2.91268 D26 -0.13108 -0.00001 0.00000 -0.15167 -0.15147 -0.28255 D27 3.04742 -0.00001 0.00000 0.00693 0.00673 3.05415 D28 -0.49755 0.00002 0.00000 0.10645 0.10654 -0.39100 D29 0.03213 0.00000 0.00000 0.01888 0.01879 0.05091 D30 2.77034 0.00002 0.00000 0.11841 0.11860 2.88894 D31 -0.02166 0.00001 0.00000 0.05745 0.05755 0.03589 D32 3.12109 0.00000 0.00000 0.01283 0.01284 3.13393 D33 3.14025 0.00002 0.00000 0.09353 0.09378 -3.04915 D34 -0.00019 0.00001 0.00000 0.04891 0.04907 0.04888 D35 1.82328 -0.00017 0.00000 0.20212 0.20212 2.02540 D36 0.98931 -0.00013 0.00000 -0.25221 -0.25114 0.73817 D37 -1.16752 -0.00009 0.00000 -0.26635 -0.26681 -1.43433 D38 -3.13147 -0.00009 0.00000 -0.26885 -0.26946 2.88226 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.544746 0.001800 NO RMS Displacement 0.129194 0.001200 NO Predicted change in Energy=-1.485969D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.398705 2.105267 -0.365847 2 6 0 -1.278287 2.993359 0.136130 3 6 0 -2.521378 2.563605 0.783667 4 6 0 -2.800910 1.126362 0.847885 5 6 0 -1.759207 0.217321 0.357629 6 6 0 -0.639102 0.676915 -0.231908 7 1 0 0.524580 2.415994 -0.850256 8 1 0 -1.137304 4.068032 0.015427 9 1 0 -1.916850 -0.844680 0.542628 10 1 0 0.139363 0.003416 -0.590558 11 16 0 -5.186803 1.687508 -0.647381 12 6 0 -3.407649 3.482625 1.237252 13 1 0 -4.287349 3.251397 1.823728 14 1 0 -3.282342 4.539767 1.034954 15 6 0 -4.028959 0.659869 1.195749 16 1 0 -4.274844 -0.391781 1.171637 17 1 0 -4.739198 1.244360 1.767320 18 8 0 -4.887834 3.057082 -0.268302 19 8 0 -6.424353 0.995711 -0.479690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346979 0.000000 3 C 2.457071 1.466038 0.000000 4 C 2.863912 2.512102 1.465582 0.000000 5 C 2.436949 2.826081 2.503490 1.466919 0.000000 6 C 1.454620 2.431033 2.852009 2.457920 1.346631 7 H 1.087960 2.134628 3.459675 3.950407 3.392467 8 H 2.131513 1.090582 2.183840 3.480517 3.915590 9 H 3.439807 3.911974 3.469865 2.181685 1.089459 10 H 2.181236 3.387856 3.939874 3.460540 2.132928 11 S 4.814527 4.194715 3.149593 2.871096 3.862630 12 C 3.677062 2.446637 1.354922 2.464085 3.762088 13 H 4.607538 3.459628 2.161814 2.770839 4.212668 14 H 4.025468 2.686168 2.132469 3.452260 4.632736 15 C 4.207909 3.759543 2.463092 1.358944 2.459689 16 H 4.860407 4.637974 3.458247 2.140573 2.713309 17 H 4.912376 4.206861 2.761649 2.148544 3.452880 18 O 4.589962 3.632693 2.636337 3.054309 4.271339 19 O 6.128010 5.554442 4.391763 3.861200 4.803185 6 7 8 9 10 6 C 0.000000 7 H 2.181950 0.000000 8 H 3.436431 2.498098 0.000000 9 H 2.132556 4.304962 5.002037 0.000000 10 H 1.090064 2.456903 4.303278 2.496275 0.000000 11 S 4.677125 5.761228 4.743907 4.303567 5.586362 12 C 4.206577 4.577971 2.643866 4.629314 5.294061 13 H 4.915619 5.568011 3.722853 4.902890 5.997828 14 H 4.849049 4.749429 2.421395 5.576667 5.910062 15 C 3.678264 5.291959 4.622814 2.674180 4.582219 16 H 4.041122 5.916597 5.574129 2.482117 4.769354 17 H 4.596704 5.994312 4.900601 3.718817 5.558767 18 O 4.870138 5.481230 3.894740 4.970724 5.890793 19 O 5.799324 7.102266 6.134915 4.974913 6.639225 11 12 13 14 15 11 S 0.000000 12 C 3.152725 0.000000 13 H 3.059599 1.082263 0.000000 14 H 3.820026 1.083593 1.814415 0.000000 15 C 2.407026 2.890623 2.679019 3.954352 0.000000 16 H 2.909285 3.970813 3.701098 5.032286 1.080281 17 H 2.495498 2.657786 2.058045 3.676751 1.082942 18 O 1.452177 2.153770 2.185161 2.544490 2.937302 19 O 1.427667 4.270027 3.867899 4.972596 2.942413 16 17 18 19 16 H 0.000000 17 H 1.802059 0.000000 18 O 3.787326 2.729801 0.000000 19 O 3.045062 2.819686 2.579695 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.892293 0.268374 -0.738370 2 6 0 2.048580 1.199956 -0.253955 3 6 0 0.855310 0.832612 0.514441 4 6 0 0.584012 -0.592614 0.721948 5 6 0 1.590311 -1.544710 0.239532 6 6 0 2.664945 -1.142144 -0.465108 7 1 0 3.778347 0.532481 -1.311793 8 1 0 2.178435 2.259655 -0.476540 9 1 0 1.448360 -2.586176 0.526097 10 1 0 3.417487 -1.847175 -0.818450 11 16 0 -1.902847 -0.152775 -0.643800 12 6 0 0.001438 1.790864 0.948572 13 1 0 -0.834086 1.614579 1.613490 14 1 0 0.109920 2.826129 0.647519 15 6 0 -0.615378 -1.022442 1.194644 16 1 0 -0.860165 -2.071257 1.278744 17 1 0 -1.284616 -0.388016 1.762435 18 8 0 -1.580659 1.243152 -0.406312 19 8 0 -3.123991 -0.822553 -0.330054 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8785087 0.7141640 0.6128061 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5111920717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\TS xylxlene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.004829 -0.001922 -0.006643 Ang= 0.97 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) = -0.228340269655E-02 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004243337 -0.003794326 -0.000347011 2 6 -0.007028055 0.002045284 -0.004689358 3 6 0.009299929 -0.000343475 0.004621020 4 6 0.002769149 -0.000942480 -0.003869117 5 6 -0.003886165 -0.001873754 0.004782334 6 6 0.005739537 0.002390370 0.000306423 7 1 -0.000260483 0.000113105 -0.000681938 8 1 0.001578017 0.000296401 0.002538575 9 1 -0.000926868 -0.000514052 -0.002393744 10 1 -0.000234555 -0.000161320 -0.000740165 11 16 -0.006711240 0.007531534 -0.000426778 12 6 -0.001965358 0.005164519 -0.000982880 13 1 0.000591701 0.000542907 0.002797251 14 1 -0.000473262 0.001055000 0.002320613 15 6 0.002219889 -0.001688330 0.003861212 16 1 -0.001225923 -0.000741125 -0.000088893 17 1 -0.001573227 -0.001120923 0.002360408 18 8 -0.002984637 -0.007196649 -0.007869702 19 8 0.000828214 -0.000762687 -0.001498252 ------------------------------------------------------------------- Cartesian Forces: Max 0.009299929 RMS 0.003365709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019928984 RMS 0.004001048 Search for a saddle point. Step number 33 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 17 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.31414 0.00214 0.00500 0.00857 0.01224 Eigenvalues --- 0.01742 0.02132 0.02180 0.02499 0.02523 Eigenvalues --- 0.02766 0.02895 0.03032 0.03414 0.04465 Eigenvalues --- 0.05638 0.06675 0.07448 0.08617 0.10310 Eigenvalues --- 0.10921 0.11082 0.11449 0.11705 0.12223 Eigenvalues --- 0.13076 0.14500 0.15479 0.16184 0.17546 Eigenvalues --- 0.20005 0.23769 0.25079 0.25528 0.25976 Eigenvalues --- 0.26335 0.26558 0.27628 0.27741 0.28144 Eigenvalues --- 0.35927 0.44207 0.45181 0.50535 0.51976 Eigenvalues --- 0.53054 0.54711 0.60025 0.68436 0.75471 Eigenvalues --- 1.12574 Eigenvectors required to have negative eigenvalues: R17 A29 R13 D28 A22 1 -0.62028 -0.48603 0.29901 -0.18743 -0.17369 R9 D22 A19 A25 D30 1 0.15557 0.14588 -0.13250 0.13201 -0.12523 RFO step: Lambda0=2.318570647D-03 Lambda=-3.76698924D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05471900 RMS(Int)= 0.00164211 Iteration 2 RMS(Cart)= 0.00263513 RMS(Int)= 0.00043038 Iteration 3 RMS(Cart)= 0.00000509 RMS(Int)= 0.00043036 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54542 0.00479 0.00000 0.01268 0.01278 2.55820 R2 2.74883 -0.00136 0.00000 -0.01109 -0.01111 2.73773 R3 2.05595 0.00011 0.00000 -0.00022 -0.00022 2.05572 R4 2.77041 0.00049 0.00000 -0.01327 -0.01316 2.75725 R5 2.06090 0.00022 0.00000 0.00048 0.00048 2.06138 R6 2.76955 0.00558 0.00000 -0.00594 -0.00593 2.76362 R7 2.56043 0.00941 0.00000 0.02305 0.02305 2.58348 R8 2.77208 0.00047 0.00000 -0.01025 -0.01034 2.76174 R9 2.56803 0.00331 0.00000 0.02248 0.02248 2.59052 R10 2.54476 0.00475 0.00000 0.01398 0.01387 2.55864 R11 2.05878 0.00023 0.00000 -0.00021 -0.00021 2.05857 R12 2.05992 0.00018 0.00000 0.00012 0.00012 2.06005 R13 2.74422 -0.00467 0.00000 0.00757 0.00757 2.75179 R14 2.69790 -0.00052 0.00000 -0.00004 -0.00004 2.69786 R15 2.04518 0.00092 0.00000 0.00352 0.00352 2.04870 R16 2.04769 0.00054 0.00000 0.00201 0.00201 2.04970 R17 4.07004 0.01303 0.00000 -0.10921 -0.10921 3.96082 R18 2.04144 0.00100 0.00000 0.00529 0.00529 2.04673 R19 2.04646 0.00167 0.00000 0.00468 0.00468 2.05114 A1 2.10039 -0.00023 0.00000 -0.00159 -0.00159 2.09880 A2 2.13151 0.00007 0.00000 -0.00350 -0.00363 2.12787 A3 2.05070 0.00018 0.00000 0.00588 0.00575 2.05645 A4 2.12355 0.00155 0.00000 0.00133 0.00101 2.12455 A5 2.12239 -0.00085 0.00000 -0.00350 -0.00416 2.11822 A6 2.03461 -0.00060 0.00000 0.00633 0.00568 2.04029 A7 2.05845 -0.00170 0.00000 0.00129 0.00105 2.05950 A8 2.09864 -0.00377 0.00000 0.01316 0.01267 2.11131 A9 2.12438 0.00549 0.00000 -0.01723 -0.01761 2.10677 A10 2.04612 0.00012 0.00000 0.00526 0.00517 2.05129 A11 2.11790 0.00371 0.00000 0.00301 0.00304 2.12094 A12 2.11128 -0.00360 0.00000 -0.00831 -0.00824 2.10304 A13 2.12409 0.00075 0.00000 -0.00159 -0.00189 2.12219 A14 2.03149 0.00003 0.00000 0.00909 0.00909 2.04058 A15 2.12632 -0.00077 0.00000 -0.00624 -0.00625 2.12007 A16 2.10936 -0.00042 0.00000 -0.00077 -0.00101 2.10835 A17 2.04696 0.00027 0.00000 0.00524 0.00518 2.05215 A18 2.12608 0.00016 0.00000 -0.00342 -0.00347 2.12261 A19 2.22031 0.00426 0.00000 0.02459 0.02459 2.24490 A20 2.17509 0.00153 0.00000 0.00114 -0.00121 2.17388 A21 2.12185 -0.00037 0.00000 0.01000 0.00857 2.13042 A22 1.65240 0.01390 0.00000 0.03315 0.03318 1.68558 A23 1.98625 -0.00117 0.00000 -0.01142 -0.01294 1.97330 A24 1.34690 -0.00016 0.00000 0.05969 0.05969 1.40659 A25 1.71300 -0.00894 0.00000 -0.00057 -0.00076 1.71225 A26 2.13430 0.00006 0.00000 -0.00683 -0.00757 2.12673 A27 2.14421 0.00178 0.00000 0.00461 0.00387 2.14808 A28 1.96917 -0.00195 0.00000 -0.01607 -0.01685 1.95232 A29 2.10634 0.01993 0.00000 0.01403 0.01403 2.12037 D1 -0.04084 0.00042 0.00000 0.03669 0.03674 -0.00410 D2 -3.10170 -0.00106 0.00000 -0.02693 -0.02670 -3.12840 D3 3.13858 -0.00007 0.00000 0.01120 0.01125 -3.13336 D4 0.07772 -0.00155 0.00000 -0.05243 -0.05219 0.02553 D5 0.03505 -0.00046 0.00000 -0.01270 -0.01264 0.02242 D6 -3.06489 -0.00084 0.00000 -0.04062 -0.04063 -3.10553 D7 3.14053 0.00001 0.00000 0.01145 0.01164 -3.13101 D8 0.04058 -0.00038 0.00000 -0.01647 -0.01636 0.02423 D9 -0.02190 0.00029 0.00000 -0.01753 -0.01767 -0.03956 D10 -3.10158 -0.00025 0.00000 0.03295 0.03329 -3.06829 D11 3.04282 0.00168 0.00000 0.04263 0.04265 3.08547 D12 -0.03687 0.00114 0.00000 0.09311 0.09360 0.05674 D13 0.08723 -0.00092 0.00000 -0.02338 -0.02340 0.06383 D14 -2.92096 -0.00258 0.00000 -0.02245 -0.02252 -2.94348 D15 -3.11723 -0.00073 0.00000 -0.07349 -0.07309 3.09287 D16 0.15776 -0.00238 0.00000 -0.07256 -0.07220 0.08556 D17 -3.01294 0.00245 0.00000 0.09772 0.09768 -2.91527 D18 0.12566 -0.00507 0.00000 -0.02069 -0.02067 0.10498 D19 1.91537 -0.00683 0.00000 0.00231 0.00245 1.91781 D20 0.19294 0.00217 0.00000 0.14942 0.14930 0.34224 D21 -2.95164 -0.00536 0.00000 0.03101 0.03095 -2.92069 D22 -1.16193 -0.00711 0.00000 0.05401 0.05407 -1.10786 D23 -0.09606 0.00083 0.00000 0.04777 0.04782 -0.04824 D24 2.99190 0.00103 0.00000 0.07361 0.07375 3.06565 D25 2.91268 0.00307 0.00000 0.04775 0.04784 2.96052 D26 -0.28255 0.00327 0.00000 0.07360 0.07377 -0.20878 D27 3.05415 0.00045 0.00000 -0.00410 -0.00420 3.04995 D28 -0.39100 -0.00032 0.00000 -0.08318 -0.08306 -0.47406 D29 0.05091 -0.00157 0.00000 -0.00421 -0.00434 0.04658 D30 2.88894 -0.00235 0.00000 -0.08329 -0.08319 2.80575 D31 0.03589 -0.00020 0.00000 -0.03091 -0.03088 0.00502 D32 3.13393 0.00021 0.00000 -0.00150 -0.00152 3.13240 D33 -3.04915 -0.00044 0.00000 -0.05864 -0.05846 -3.10761 D34 0.04888 -0.00003 0.00000 -0.02923 -0.02911 0.01977 D35 2.02540 0.00186 0.00000 -0.03426 -0.03426 1.99114 D36 0.73817 0.00019 0.00000 0.07334 0.07428 0.81246 D37 -1.43433 0.00167 0.00000 0.08287 0.08205 -1.35227 D38 2.88226 0.00121 0.00000 0.09091 0.09079 2.97305 Item Value Threshold Converged? Maximum Force 0.019929 0.000450 NO RMS Force 0.004001 0.000300 NO Maximum Displacement 0.195352 0.001800 NO RMS Displacement 0.055006 0.001200 NO Predicted change in Energy=-9.677491D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.360112 2.102980 -0.327627 2 6 0 -1.257797 2.997441 0.148519 3 6 0 -2.506724 2.573240 0.772327 4 6 0 -2.794460 1.140454 0.827846 5 6 0 -1.770668 0.225936 0.326509 6 6 0 -0.620115 0.681615 -0.222875 7 1 0 0.575368 2.415617 -0.786470 8 1 0 -1.086186 4.071700 0.068262 9 1 0 -1.963848 -0.840203 0.439253 10 1 0 0.147499 -0.000228 -0.589262 11 16 0 -5.232828 1.650438 -0.592491 12 6 0 -3.440448 3.488807 1.170961 13 1 0 -4.285673 3.265792 1.812195 14 1 0 -3.337522 4.547018 0.956314 15 6 0 -4.032562 0.671340 1.183152 16 1 0 -4.276589 -0.383230 1.145735 17 1 0 -4.711678 1.220691 1.827468 18 8 0 -4.868514 3.028005 -0.292395 19 8 0 -6.484274 0.994715 -0.387353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353741 0.000000 3 C 2.457435 1.459076 0.000000 4 C 2.861403 2.504240 1.462447 0.000000 5 C 2.437388 2.824174 2.500073 1.461448 0.000000 6 C 1.448742 2.430560 2.850959 2.458114 1.353971 7 H 1.087842 2.138508 3.457454 3.948139 3.396662 8 H 2.135362 1.090836 2.181517 3.476689 3.914729 9 H 3.438372 3.912869 3.472354 2.182641 1.089349 10 H 2.179359 3.391931 3.939742 3.458970 2.137558 11 S 4.900848 4.261970 3.185268 2.867591 3.854908 12 C 3.695234 2.459836 1.367118 2.459632 3.761328 13 H 4.619632 3.465237 2.173848 2.776639 4.215832 14 H 4.060393 2.716427 2.149389 3.451970 4.639335 15 C 4.221248 3.765705 2.472687 1.370842 2.459346 16 H 4.867322 4.640741 3.465915 2.149272 2.705892 17 H 4.935484 4.231431 2.793659 2.163656 3.448471 18 O 4.602457 3.637667 2.630304 3.019849 4.222710 19 O 6.223920 5.622645 4.433678 3.887502 4.828943 6 7 8 9 10 6 C 0.000000 7 H 2.180271 0.000000 8 H 3.434335 2.496786 0.000000 9 H 2.135406 4.307015 5.003470 0.000000 10 H 1.090129 2.461356 4.305220 2.494230 0.000000 11 S 4.727828 5.861593 4.847034 4.237218 5.627844 12 C 4.216323 4.594568 2.664256 4.632069 5.305197 13 H 4.925017 5.577238 3.731958 4.912742 6.007237 14 H 4.869920 4.784440 2.466389 5.583590 5.933938 15 C 3.690774 5.306122 4.635359 2.667907 4.589702 16 H 4.046824 5.925238 5.584444 2.461039 4.767542 17 H 4.608188 6.017755 4.936319 3.704726 5.562628 18 O 4.853790 5.500453 3.940226 4.892385 5.866747 19 O 5.874814 7.212267 6.230150 4.948177 6.709030 11 12 13 14 15 11 S 0.000000 12 C 3.114801 0.000000 13 H 3.047784 1.084123 0.000000 14 H 3.792249 1.084656 1.809161 0.000000 15 C 2.356307 2.879039 2.681593 3.944035 0.000000 16 H 2.841061 3.961367 3.709395 5.022456 1.083082 17 H 2.512465 2.681674 2.089055 3.702926 1.085416 18 O 1.456184 2.095978 2.196713 2.492110 2.903434 19 O 1.427645 4.232459 3.850928 4.932174 2.929496 16 17 18 19 16 H 0.000000 17 H 1.796281 0.000000 18 O 3.749015 2.790126 0.000000 19 O 3.020424 2.845802 2.598839 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.951329 0.251412 -0.678396 2 6 0 2.091126 1.191981 -0.222331 3 6 0 0.878552 0.834200 0.506064 4 6 0 0.583113 -0.585975 0.691991 5 6 0 1.567514 -1.550134 0.204978 6 6 0 2.686621 -1.153859 -0.446025 7 1 0 3.860043 0.514977 -1.215213 8 1 0 2.266272 2.254310 -0.397560 9 1 0 1.372856 -2.601536 0.413168 10 1 0 3.425304 -1.872186 -0.802025 11 16 0 -1.931993 -0.158161 -0.617320 12 6 0 -0.022110 1.790169 0.885459 13 1 0 -0.829053 1.629138 1.591316 14 1 0 0.076274 2.826806 0.581843 15 6 0 -0.635151 -1.009793 1.156124 16 1 0 -0.889492 -2.060827 1.216987 17 1 0 -1.269869 -0.402800 1.793950 18 8 0 -1.539196 1.233972 -0.449539 19 8 0 -3.174106 -0.779638 -0.287027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9336391 0.7054516 0.6029573 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3999497798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\TS xylxlene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.001663 0.001407 0.003656 Ang= 0.49 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) = -0.317355359141E-02 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000265451 0.000414313 0.000523787 2 6 -0.000937758 0.000372927 -0.002193285 3 6 0.000012772 -0.001059743 0.002499475 4 6 -0.001625700 -0.000595134 -0.000411442 5 6 0.000967152 -0.000120991 0.000173148 6 6 -0.000046481 -0.000349491 0.001167551 7 1 -0.000145350 0.000097478 -0.000115275 8 1 0.000481787 -0.000054320 0.000820055 9 1 -0.000321994 -0.000026418 -0.000871285 10 1 -0.000144889 -0.000078337 -0.000152267 11 16 -0.002875670 0.003802790 0.000442831 12 6 0.000681687 0.002331915 -0.000145950 13 1 0.000468316 -0.000568246 0.000332277 14 1 0.000101737 -0.000135505 0.000379706 15 6 0.003667279 0.000292547 0.001351956 16 1 -0.000328583 0.000384470 -0.000297691 17 1 -0.000031268 -0.000471554 0.000193656 18 8 -0.000417027 -0.004326255 -0.003273896 19 8 0.000228539 0.000089554 -0.000423353 ------------------------------------------------------------------- Cartesian Forces: Max 0.004326255 RMS 0.001302542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008452417 RMS 0.001634908 Search for a saddle point. Step number 34 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 13 14 16 17 18 22 23 26 27 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.28985 -0.00119 0.00708 0.00888 0.01215 Eigenvalues --- 0.01790 0.01946 0.02166 0.02461 0.02613 Eigenvalues --- 0.02764 0.02900 0.03037 0.03376 0.04287 Eigenvalues --- 0.05265 0.06561 0.07481 0.08551 0.10330 Eigenvalues --- 0.10933 0.11107 0.11452 0.11638 0.12220 Eigenvalues --- 0.13153 0.14513 0.15487 0.16203 0.17555 Eigenvalues --- 0.19954 0.23771 0.25076 0.25532 0.25991 Eigenvalues --- 0.26333 0.26555 0.27612 0.27744 0.28146 Eigenvalues --- 0.36030 0.44194 0.45265 0.50533 0.51986 Eigenvalues --- 0.53082 0.54831 0.60219 0.68448 0.75639 Eigenvalues --- 1.11940 Eigenvectors required to have negative eigenvalues: R17 A29 R13 A22 D28 1 0.60764 0.49909 -0.30400 0.18495 0.17085 R9 A19 A25 D22 D29 1 -0.15199 0.14657 -0.12763 -0.12251 -0.11965 RFO step: Lambda0=4.979791405D-04 Lambda=-2.97011859D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13579623 RMS(Int)= 0.03934916 Iteration 2 RMS(Cart)= 0.09109225 RMS(Int)= 0.00525626 Iteration 3 RMS(Cart)= 0.00814401 RMS(Int)= 0.00071211 Iteration 4 RMS(Cart)= 0.00005749 RMS(Int)= 0.00071189 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55820 -0.00041 0.00000 0.00123 0.00174 2.55994 R2 2.73773 -0.00001 0.00000 -0.00488 -0.00459 2.73314 R3 2.05572 -0.00005 0.00000 -0.00126 -0.00126 2.05446 R4 2.75725 0.00037 0.00000 -0.00374 -0.00352 2.75373 R5 2.06138 -0.00004 0.00000 -0.00123 -0.00123 2.06016 R6 2.76362 0.00059 0.00000 -0.02560 -0.02590 2.73773 R7 2.58348 0.00125 0.00000 0.02239 0.02239 2.60587 R8 2.76174 0.00057 0.00000 -0.00227 -0.00277 2.75896 R9 2.59052 -0.00273 0.00000 0.00473 0.00473 2.59524 R10 2.55864 -0.00073 0.00000 -0.00065 -0.00086 2.55778 R11 2.05857 -0.00001 0.00000 -0.00074 -0.00074 2.05783 R12 2.06005 0.00000 0.00000 0.00022 0.00022 2.06027 R13 2.75179 -0.00302 0.00000 -0.00884 -0.00884 2.74295 R14 2.69786 -0.00030 0.00000 -0.00072 -0.00072 2.69714 R15 2.04870 -0.00005 0.00000 -0.00148 -0.00148 2.04722 R16 2.04970 -0.00020 0.00000 -0.00386 -0.00386 2.04584 R17 3.96082 0.00446 0.00000 -0.20282 -0.20282 3.75801 R18 2.04673 -0.00029 0.00000 -0.00466 -0.00466 2.04207 R19 2.05114 -0.00010 0.00000 -0.00313 -0.00313 2.04801 A1 2.09880 -0.00005 0.00000 -0.00370 -0.00389 2.09491 A2 2.12787 -0.00009 0.00000 -0.00310 -0.00316 2.12471 A3 2.05645 0.00014 0.00000 0.00708 0.00701 2.06347 A4 2.12455 0.00058 0.00000 -0.00107 -0.00226 2.12229 A5 2.11822 -0.00035 0.00000 -0.00473 -0.00563 2.11260 A6 2.04029 -0.00022 0.00000 0.00701 0.00611 2.04639 A7 2.05950 -0.00070 0.00000 0.00747 0.00578 2.06528 A8 2.11131 -0.00388 0.00000 -0.03293 -0.03285 2.07846 A9 2.10677 0.00460 0.00000 0.01902 0.01878 2.12554 A10 2.05129 -0.00004 0.00000 0.00298 0.00117 2.05246 A11 2.12094 0.00090 0.00000 -0.00402 -0.00312 2.11782 A12 2.10304 -0.00079 0.00000 0.00254 0.00337 2.10641 A13 2.12219 0.00028 0.00000 -0.00014 -0.00179 2.12041 A14 2.04058 -0.00004 0.00000 0.00349 0.00426 2.04484 A15 2.12007 -0.00025 0.00000 -0.00295 -0.00218 2.11788 A16 2.10835 -0.00005 0.00000 0.00108 0.00006 2.10841 A17 2.05215 0.00014 0.00000 0.00444 0.00469 2.05683 A18 2.12261 -0.00008 0.00000 -0.00510 -0.00486 2.11775 A19 2.24490 0.00046 0.00000 0.01276 0.01276 2.25767 A20 2.17388 0.00074 0.00000 -0.02497 -0.02725 2.14663 A21 2.13042 -0.00133 0.00000 -0.01254 -0.01433 2.11608 A22 1.68558 0.00587 0.00000 -0.01061 -0.01010 1.67548 A23 1.97330 0.00037 0.00000 0.02509 0.02190 1.99520 A24 1.40659 -0.00095 0.00000 0.09225 0.09274 1.49933 A25 1.71225 -0.00336 0.00000 0.03247 0.03265 1.74490 A26 2.12673 0.00018 0.00000 -0.00104 -0.00158 2.12515 A27 2.14808 0.00033 0.00000 -0.00473 -0.00526 2.14282 A28 1.95232 -0.00042 0.00000 -0.01385 -0.01443 1.93788 A29 2.12037 0.00845 0.00000 0.04984 0.04984 2.17021 D1 -0.00410 0.00016 0.00000 0.04876 0.04866 0.04455 D2 -3.12840 -0.00039 0.00000 -0.03672 -0.03679 3.11799 D3 -3.13336 0.00004 0.00000 0.02102 0.02118 -3.11218 D4 0.02553 -0.00051 0.00000 -0.06445 -0.06427 -0.03874 D5 0.02242 -0.00015 0.00000 -0.04821 -0.04785 -0.02543 D6 -3.10553 -0.00027 0.00000 -0.08286 -0.08268 3.09497 D7 -3.13101 -0.00003 0.00000 -0.02166 -0.02139 3.13078 D8 0.02423 -0.00015 0.00000 -0.05631 -0.05623 -0.03200 D9 -0.03956 0.00012 0.00000 0.03617 0.03614 -0.00342 D10 -3.06829 -0.00038 0.00000 0.09932 0.09838 -2.96991 D11 3.08547 0.00065 0.00000 0.11790 0.11838 -3.07934 D12 0.05674 0.00015 0.00000 0.18105 0.18062 0.23736 D13 0.06383 -0.00041 0.00000 -0.11838 -0.11825 -0.05442 D14 -2.94348 -0.00090 0.00000 -0.13126 -0.13103 -3.07451 D15 3.09287 -0.00048 0.00000 -0.18487 -0.18576 2.90711 D16 0.08556 -0.00097 0.00000 -0.19775 -0.19855 -0.11299 D17 -2.91527 0.00085 0.00000 0.13583 0.13546 -2.77981 D18 0.10498 -0.00154 0.00000 0.00305 0.00344 0.10842 D19 1.91781 -0.00202 0.00000 0.03180 0.03216 1.94997 D20 0.34224 0.00069 0.00000 0.20155 0.20093 0.54317 D21 -2.92069 -0.00169 0.00000 0.06878 0.06891 -2.85178 D22 -1.10786 -0.00217 0.00000 0.09753 0.09763 -1.01023 D23 -0.04824 0.00040 0.00000 0.12323 0.12292 0.07468 D24 3.06565 0.00043 0.00000 0.13931 0.13931 -3.07822 D25 2.96052 0.00102 0.00000 0.13544 0.13509 3.09561 D26 -0.20878 0.00105 0.00000 0.15152 0.15149 -0.05729 D27 3.04995 -0.00015 0.00000 -0.03173 -0.03197 3.01799 D28 -0.47406 0.00004 0.00000 -0.09907 -0.09911 -0.57317 D29 0.04658 -0.00071 0.00000 -0.04500 -0.04496 0.00162 D30 2.80575 -0.00053 0.00000 -0.11234 -0.11210 2.69365 D31 0.00502 -0.00014 0.00000 -0.04091 -0.04066 -0.03564 D32 3.13240 -0.00001 0.00000 -0.00477 -0.00452 3.12789 D33 -3.10761 -0.00017 0.00000 -0.05783 -0.05784 3.11773 D34 0.01977 -0.00004 0.00000 -0.02169 -0.02170 -0.00192 D35 1.99114 0.00073 0.00000 -0.36201 -0.36201 1.62913 D36 0.81246 0.00180 0.00000 0.38762 0.38812 1.20057 D37 -1.35227 0.00180 0.00000 0.40914 0.40993 -0.94234 D38 2.97305 0.00109 0.00000 0.37958 0.37830 -2.93184 Item Value Threshold Converged? Maximum Force 0.008452 0.000450 NO RMS Force 0.001635 0.000300 NO Maximum Displacement 0.719151 0.001800 NO RMS Displacement 0.183540 0.001200 NO Predicted change in Energy=-2.715883D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.296382 2.127657 -0.211103 2 6 0 -1.234317 3.002250 0.225328 3 6 0 -2.517734 2.548855 0.745657 4 6 0 -2.779266 1.124455 0.784906 5 6 0 -1.761782 0.234536 0.233260 6 6 0 -0.577607 0.708969 -0.219124 7 1 0 0.672158 2.461948 -0.574600 8 1 0 -1.032168 4.073003 0.259018 9 1 0 -1.991425 -0.829696 0.210916 10 1 0 0.185470 0.040766 -0.618944 11 16 0 -5.426888 1.592193 -0.463232 12 6 0 -3.509989 3.476357 0.983822 13 1 0 -4.342616 3.291167 1.651701 14 1 0 -3.388666 4.513941 0.699665 15 6 0 -3.995914 0.632448 1.189585 16 1 0 -4.237778 -0.418150 1.115555 17 1 0 -4.604881 1.119690 1.942107 18 8 0 -4.722209 2.861163 -0.467658 19 8 0 -6.745136 1.290581 -0.006795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354661 0.000000 3 C 2.455037 1.457213 0.000000 4 C 2.857125 2.495218 1.448743 0.000000 5 C 2.434905 2.817539 2.487989 1.459981 0.000000 6 C 1.446316 2.426509 2.842548 2.455200 1.353517 7 H 1.087175 2.136927 3.453410 3.943282 3.396772 8 H 2.132314 1.090188 2.183289 3.467397 3.907279 9 H 3.434706 3.906050 3.460861 2.183773 1.088956 10 H 2.180283 3.391015 3.931916 3.454684 2.134383 11 S 5.164532 4.476609 3.292384 2.964208 3.970055 12 C 3.684305 2.445153 1.378967 2.470823 3.758853 13 H 4.603890 3.432133 2.168441 2.808922 4.244488 14 H 4.010744 2.674215 2.149930 3.444888 4.601912 15 C 4.228962 3.764595 2.460631 1.373342 2.462568 16 H 4.876039 4.638148 3.449419 2.148538 2.708321 17 H 4.920922 4.225171 2.798247 2.161482 3.433201 18 O 4.493528 3.558865 2.535621 2.891383 4.019276 19 O 6.506064 5.775190 4.474412 4.047532 5.099674 6 7 8 9 10 6 C 0.000000 7 H 2.182020 0.000000 8 H 3.428115 2.489005 0.000000 9 H 2.133379 4.306579 4.995892 0.000000 10 H 1.090247 2.470011 4.302603 2.487015 0.000000 11 S 4.935099 6.161756 5.098002 4.257044 5.824924 12 C 4.207657 4.576904 2.649702 4.630930 5.294201 13 H 4.933866 5.549052 3.675581 4.958374 6.018680 14 H 4.819133 4.724904 2.437555 5.544873 5.875583 15 C 3.697992 5.315103 4.635425 2.667140 4.594001 16 H 4.055689 5.937934 5.583909 2.456388 4.773281 17 H 4.588959 5.998551 4.931442 3.691515 5.538098 18 O 4.676690 5.410175 3.951330 4.641129 5.662406 19 O 6.198530 7.530654 6.360073 5.209678 7.068951 11 12 13 14 15 11 S 0.000000 12 C 3.052629 0.000000 13 H 2.921489 1.083341 0.000000 14 H 3.747438 1.082611 1.819772 0.000000 15 C 2.387593 2.892452 2.720761 3.959137 0.000000 16 H 2.819225 3.964116 3.749330 5.021900 1.080618 17 H 2.585461 2.769654 2.206452 3.813632 1.083759 18 O 1.451509 1.988651 2.195603 2.423356 2.870736 19 O 1.427264 4.028041 3.539075 4.706913 3.069639 16 17 18 19 16 H 0.000000 17 H 1.784070 0.000000 18 O 3.673571 2.975477 0.000000 19 O 3.235162 2.899675 2.602183 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 3.069497 0.332266 -0.498574 2 6 0 2.149546 1.219835 -0.050225 3 6 0 0.882046 0.782977 0.520798 4 6 0 0.616587 -0.639137 0.598136 5 6 0 1.612239 -1.544762 0.032394 6 6 0 2.782839 -1.085027 -0.467951 7 1 0 4.026945 0.654682 -0.900185 8 1 0 2.356700 2.290150 -0.045394 9 1 0 1.377999 -2.608201 0.039657 10 1 0 3.529992 -1.764722 -0.878336 11 16 0 -2.068469 -0.185584 -0.572887 12 6 0 -0.098448 1.719586 0.771690 13 1 0 -0.909594 1.551927 1.469945 14 1 0 0.017458 2.750528 0.462223 15 6 0 -0.588088 -1.117284 1.052230 16 1 0 -0.836172 -2.168107 1.007959 17 1 0 -1.170415 -0.611902 1.813819 18 8 0 -1.359550 1.079892 -0.626575 19 8 0 -3.372291 -0.471860 -0.067736 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1284828 0.6678432 0.5762374 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1705412168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\TS xylxlene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 -0.016309 0.000026 0.002226 Ang= -1.89 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) = -0.184740691213E-02 A.U. after 18 cycles NFock= 17 Conv=0.39D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000671439 -0.001233481 -0.001265516 2 6 0.001352515 -0.000520574 0.004016180 3 6 0.004328433 0.003278630 -0.004772799 4 6 -0.000292364 -0.000073064 -0.000149795 5 6 -0.002531406 -0.000606404 0.000472525 6 6 0.001758561 0.000993566 -0.002621200 7 1 0.000316683 -0.000330609 0.000130267 8 1 -0.000960893 0.000374572 -0.001839048 9 1 0.000121173 -0.000076401 0.000809807 10 1 0.000482482 0.000220774 0.000580115 11 16 0.005033491 -0.008568334 0.003125709 12 6 -0.002575782 -0.004165324 0.001215203 13 1 -0.001183046 0.000732908 -0.000313378 14 1 -0.001003192 0.000925980 -0.000291935 15 6 -0.008408355 -0.001671250 -0.000367511 16 1 0.000452844 -0.000698495 -0.000043262 17 1 -0.000600057 0.001383002 -0.001949756 18 8 0.001395129 0.010272954 0.001921415 19 8 0.001642345 -0.000238451 0.001342977 ------------------------------------------------------------------- Cartesian Forces: Max 0.010272954 RMS 0.002753602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.026881695 RMS 0.005182028 Search for a saddle point. Step number 35 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 16 22 25 29 30 31 32 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.30621 0.00398 0.00666 0.00742 0.01146 Eigenvalues --- 0.01769 0.01900 0.02283 0.02443 0.02702 Eigenvalues --- 0.02815 0.02897 0.03057 0.03358 0.04299 Eigenvalues --- 0.05237 0.06586 0.07575 0.08686 0.10328 Eigenvalues --- 0.10933 0.11089 0.11450 0.11726 0.12236 Eigenvalues --- 0.13421 0.14505 0.15480 0.16213 0.17557 Eigenvalues --- 0.20525 0.23768 0.25080 0.25533 0.26014 Eigenvalues --- 0.26333 0.26564 0.27587 0.27786 0.28148 Eigenvalues --- 0.36007 0.44209 0.45281 0.50504 0.51995 Eigenvalues --- 0.53100 0.54932 0.60383 0.68468 0.75765 Eigenvalues --- 1.12556 Eigenvectors required to have negative eigenvalues: R17 A29 R13 D28 A22 1 -0.63073 -0.47880 0.29499 -0.19044 -0.18384 R9 D22 A19 A25 D30 1 0.15348 0.13929 -0.13431 0.12991 -0.12952 RFO step: Lambda0=3.255175940D-03 Lambda=-6.99945475D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08066544 RMS(Int)= 0.00499848 Iteration 2 RMS(Cart)= 0.00945161 RMS(Int)= 0.00019887 Iteration 3 RMS(Cart)= 0.00011209 RMS(Int)= 0.00019171 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55994 0.00230 0.00000 -0.00069 -0.00063 2.55931 R2 2.73314 0.00082 0.00000 0.00267 0.00268 2.73582 R3 2.05446 0.00014 0.00000 0.00074 0.00074 2.05520 R4 2.75373 -0.00025 0.00000 0.00220 0.00226 2.75599 R5 2.06016 0.00013 0.00000 0.00065 0.00065 2.06080 R6 2.73773 0.00124 0.00000 0.01969 0.01968 2.75740 R7 2.60587 -0.00187 0.00000 -0.01296 -0.01296 2.59291 R8 2.75896 -0.00037 0.00000 0.00262 0.00256 2.76152 R9 2.59524 0.00724 0.00000 -0.00282 -0.00282 2.59242 R10 2.55778 0.00366 0.00000 0.00155 0.00149 2.55927 R11 2.05783 0.00003 0.00000 0.00047 0.00047 2.05830 R12 2.06027 -0.00001 0.00000 -0.00018 -0.00018 2.06008 R13 2.74295 0.00447 0.00000 0.00336 0.00336 2.74631 R14 2.69714 -0.00104 0.00000 0.00089 0.00089 2.69802 R15 2.04722 0.00059 0.00000 0.00197 0.00197 2.04919 R16 2.04584 0.00085 0.00000 0.00141 0.00141 2.04725 R17 3.75801 -0.01004 0.00000 0.14283 0.14283 3.90084 R18 2.04207 0.00058 0.00000 0.00316 0.00316 2.04523 R19 2.04801 -0.00039 0.00000 0.00143 0.00143 2.04944 A1 2.09491 0.00016 0.00000 0.00197 0.00200 2.09691 A2 2.12471 0.00031 0.00000 0.00235 0.00231 2.12702 A3 2.06347 -0.00047 0.00000 -0.00417 -0.00422 2.05925 A4 2.12229 -0.00197 0.00000 0.00161 0.00143 2.12373 A5 2.11260 0.00124 0.00000 0.00439 0.00408 2.11668 A6 2.04639 0.00077 0.00000 -0.00355 -0.00386 2.04253 A7 2.06528 0.00287 0.00000 -0.00145 -0.00160 2.06368 A8 2.07846 0.01408 0.00000 0.02309 0.02298 2.10145 A9 2.12554 -0.01708 0.00000 -0.01651 -0.01672 2.10882 A10 2.05246 -0.00099 0.00000 -0.00312 -0.00324 2.04922 A11 2.11782 -0.00159 0.00000 0.00729 0.00735 2.12516 A12 2.10641 0.00241 0.00000 -0.00494 -0.00490 2.10151 A13 2.12041 -0.00057 0.00000 0.00277 0.00262 2.12302 A14 2.04484 0.00006 0.00000 -0.00237 -0.00230 2.04254 A15 2.11788 0.00051 0.00000 -0.00044 -0.00037 2.11752 A16 2.10841 0.00055 0.00000 0.00074 0.00064 2.10905 A17 2.05683 -0.00064 0.00000 -0.00320 -0.00318 2.05365 A18 2.11775 0.00009 0.00000 0.00269 0.00271 2.12045 A19 2.25767 0.00025 0.00000 -0.00975 -0.00975 2.24792 A20 2.14663 -0.00405 0.00000 0.01000 0.00918 2.15581 A21 2.11608 0.00696 0.00000 0.01749 0.01692 2.13300 A22 1.67548 -0.01856 0.00000 0.00224 0.00236 1.67784 A23 1.99520 -0.00154 0.00000 -0.01268 -0.01356 1.98164 A24 1.49933 0.00293 0.00000 -0.06056 -0.06044 1.43889 A25 1.74490 0.01049 0.00000 -0.00631 -0.00627 1.73862 A26 2.12515 -0.00034 0.00000 0.00096 0.00067 2.12582 A27 2.14282 -0.00001 0.00000 0.00463 0.00433 2.14715 A28 1.93788 0.00085 0.00000 0.01126 0.01095 1.94884 A29 2.17021 -0.02688 0.00000 -0.04316 -0.04316 2.12705 D1 0.04455 0.00034 0.00000 -0.01609 -0.01616 0.02840 D2 3.11799 0.00105 0.00000 0.02751 0.02744 -3.13775 D3 -3.11218 0.00031 0.00000 -0.00509 -0.00506 -3.11724 D4 -0.03874 0.00102 0.00000 0.03850 0.03854 -0.00020 D5 -0.02543 0.00053 0.00000 0.01621 0.01632 -0.00911 D6 3.09497 0.00033 0.00000 0.02887 0.02894 3.12392 D7 3.13078 0.00055 0.00000 0.00554 0.00559 3.13637 D8 -0.03200 0.00035 0.00000 0.01820 0.01822 -0.01378 D9 -0.00342 -0.00141 0.00000 -0.00989 -0.00990 -0.01333 D10 -2.96991 0.00121 0.00000 -0.04019 -0.04057 -3.01049 D11 -3.07934 -0.00212 0.00000 -0.05219 -0.05202 -3.13136 D12 0.23736 0.00050 0.00000 -0.08249 -0.08269 0.15466 D13 -0.05442 0.00157 0.00000 0.03482 0.03485 -0.01957 D14 -3.07451 0.00295 0.00000 0.04230 0.04240 -3.03211 D15 2.90711 0.00222 0.00000 0.07020 0.06985 2.97696 D16 -0.11299 0.00360 0.00000 0.07768 0.07741 -0.03558 D17 -2.77981 -0.00230 0.00000 -0.08143 -0.08152 -2.86133 D18 0.10842 0.00428 0.00000 -0.01014 -0.01007 0.09835 D19 1.94997 0.00659 0.00000 -0.01139 -0.01131 1.93867 D20 0.54317 -0.00181 0.00000 -0.11457 -0.11470 0.42847 D21 -2.85178 0.00477 0.00000 -0.04328 -0.04326 -2.89504 D22 -1.01023 0.00709 0.00000 -0.04454 -0.04449 -1.05472 D23 0.07468 -0.00082 0.00000 -0.03563 -0.03570 0.03897 D24 -3.07822 -0.00049 0.00000 -0.03984 -0.03983 -3.11805 D25 3.09561 -0.00248 0.00000 -0.04217 -0.04226 3.05335 D26 -0.05729 -0.00215 0.00000 -0.04638 -0.04638 -0.10368 D27 3.01799 -0.00049 0.00000 0.02931 0.02922 3.04721 D28 -0.57317 0.00109 0.00000 0.07857 0.07858 -0.49459 D29 0.00162 0.00118 0.00000 0.03686 0.03685 0.03848 D30 2.69365 0.00276 0.00000 0.08612 0.08621 2.77986 D31 -0.03564 -0.00034 0.00000 0.01017 0.01026 -0.02538 D32 3.12789 -0.00012 0.00000 -0.00287 -0.00278 3.12511 D33 3.11773 -0.00068 0.00000 0.01457 0.01458 3.13231 D34 -0.00192 -0.00046 0.00000 0.00154 0.00154 -0.00039 D35 1.62913 -0.00389 0.00000 0.13334 0.13334 1.76247 D36 1.20057 -0.00866 0.00000 -0.16989 -0.16963 1.03095 D37 -0.94234 -0.00515 0.00000 -0.17513 -0.17509 -1.11743 D38 -2.93184 -0.00405 0.00000 -0.15253 -0.15284 -3.08468 Item Value Threshold Converged? Maximum Force 0.026882 0.000450 NO RMS Force 0.005182 0.000300 NO Maximum Displacement 0.357862 0.001800 NO RMS Displacement 0.081576 0.001200 NO Predicted change in Energy=-2.535936D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.313960 2.115222 -0.251504 2 6 0 -1.229945 3.003902 0.201740 3 6 0 -2.507489 2.571414 0.756527 4 6 0 -2.792626 1.141045 0.799831 5 6 0 -1.781048 0.236654 0.257351 6 6 0 -0.602681 0.696797 -0.226250 7 1 0 0.648690 2.433164 -0.645230 8 1 0 -1.033275 4.076463 0.187997 9 1 0 -2.009982 -0.828114 0.272206 10 1 0 0.156493 0.018694 -0.616451 11 16 0 -5.323889 1.587041 -0.517036 12 6 0 -3.477403 3.491395 1.065685 13 1 0 -4.329386 3.273103 1.700003 14 1 0 -3.371107 4.543653 0.830911 15 6 0 -4.017576 0.660289 1.187574 16 1 0 -4.258244 -0.393748 1.138234 17 1 0 -4.668454 1.187688 1.876329 18 8 0 -4.791523 2.936260 -0.426285 19 8 0 -6.603726 1.101208 -0.111569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354330 0.000000 3 C 2.456788 1.458407 0.000000 4 C 2.863235 2.503981 1.459156 0.000000 5 C 2.437272 2.822139 2.495596 1.461335 0.000000 6 C 1.447731 2.428861 2.847513 2.458873 1.354308 7 H 1.087567 2.138310 3.456226 3.949738 3.397489 8 H 2.134723 1.090530 2.182133 3.476541 3.912558 9 H 3.437148 3.911236 3.469708 2.183691 1.089203 10 H 2.179436 3.391624 3.936781 3.458733 2.136610 11 S 5.044687 4.391413 3.243927 2.887965 3.869747 12 C 3.692724 2.456647 1.372107 2.462467 3.758239 13 H 4.612235 3.453085 2.168369 2.778059 4.218447 14 H 4.051548 2.711321 2.154320 3.451572 4.626824 15 C 4.231376 3.772966 2.473573 1.371850 2.459032 16 H 4.876851 4.646680 3.464539 2.148986 2.703675 17 H 4.934532 4.233937 2.799719 2.163274 3.444223 18 O 4.555570 3.617157 2.597877 2.953260 4.100999 19 O 6.372516 5.709284 4.437821 3.918765 4.913428 6 7 8 9 10 6 C 0.000000 7 H 2.180927 0.000000 8 H 3.432077 2.494736 0.000000 9 H 2.134083 4.306525 5.001593 0.000000 10 H 1.090150 2.464295 4.304437 2.490062 0.000000 11 S 4.813200 6.033577 5.010355 4.175866 5.701243 12 C 4.212232 4.590395 2.662030 4.630453 5.300418 13 H 4.923020 5.566584 3.714283 4.923233 6.006683 14 H 4.855931 4.774089 2.469223 5.569622 5.917269 15 C 3.696179 5.317546 4.644938 2.661518 4.592276 16 H 4.051449 5.937185 5.593403 2.448134 4.768535 17 H 4.603512 6.015105 4.940649 3.701911 5.555233 18 O 4.754114 5.467811 3.975152 4.732375 5.747279 19 O 6.015749 7.392999 6.322326 4.997204 6.864933 11 12 13 14 15 11 S 0.000000 12 C 3.088864 0.000000 13 H 2.957550 1.084383 0.000000 14 H 3.791025 1.083358 1.813261 0.000000 15 C 2.339021 2.884754 2.680784 3.952928 0.000000 16 H 2.792676 3.963498 3.710315 5.025872 1.082289 17 H 2.513419 2.717133 2.120145 3.746800 1.084516 18 O 1.453286 2.064234 2.201849 2.486330 2.895441 19 O 1.427732 4.107654 3.629262 4.815446 2.927517 16 17 18 19 16 H 0.000000 17 H 1.792762 0.000000 18 O 3.717669 2.893905 0.000000 19 O 3.049293 2.775697 2.598180 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 3.030808 0.267755 -0.556784 2 6 0 2.149775 1.194786 -0.111133 3 6 0 0.888111 0.814323 0.513692 4 6 0 0.579541 -0.606493 0.636988 5 6 0 1.552203 -1.555325 0.099266 6 6 0 2.718143 -1.141916 -0.451938 7 1 0 3.982330 0.547658 -1.002950 8 1 0 2.364786 2.261409 -0.184219 9 1 0 1.305141 -2.613476 0.174357 10 1 0 3.448804 -1.852571 -0.838631 11 16 0 -1.994354 -0.173625 -0.599147 12 6 0 -0.052043 1.766848 0.816154 13 1 0 -0.881544 1.595684 1.493292 14 1 0 0.063421 2.804500 0.526999 15 6 0 -0.637164 -1.044111 1.095345 16 1 0 -0.898341 -2.094357 1.106311 17 1 0 -1.250294 -0.471948 1.783005 18 8 0 -1.434841 1.167630 -0.594474 19 8 0 -3.265270 -0.614393 -0.120695 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0375082 0.6891528 0.5904264 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4933874812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\TS xylxlene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.010325 0.000976 0.002600 Ang= 1.23 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) = -0.364553643402E-02 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028236 -0.000331245 -0.000032593 2 6 0.000067421 -0.000167865 0.000971762 3 6 -0.000005516 -0.000629833 -0.001378371 4 6 0.001819203 0.001026110 -0.000686506 5 6 -0.000374320 0.000105528 0.000448790 6 6 0.000036723 0.000327397 -0.000643291 7 1 0.000017409 -0.000029382 -0.000060192 8 1 -0.000236228 0.000067245 -0.000425770 9 1 0.000090787 -0.000038410 0.000330806 10 1 0.000131693 -0.000001487 0.000194604 11 16 0.000668684 -0.001958127 -0.000417676 12 6 -0.000430398 -0.001008059 0.001062979 13 1 -0.000285298 0.000514145 -0.000175034 14 1 -0.000102086 -0.000025968 -0.000335879 15 6 -0.001794069 0.000135180 -0.000984115 16 1 0.000075680 -0.000294583 0.000328418 17 1 0.000185401 -0.000020954 0.000830386 18 8 0.000849900 0.002357135 0.000920405 19 8 -0.000743222 -0.000026828 0.000051278 ------------------------------------------------------------------- Cartesian Forces: Max 0.002357135 RMS 0.000720790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001893001 RMS 0.000419644 Search for a saddle point. Step number 36 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 14 16 17 18 19 21 22 23 25 26 27 28 29 30 31 32 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.27389 0.00684 0.00787 0.00885 0.01123 Eigenvalues --- 0.01660 0.01863 0.02176 0.02450 0.02744 Eigenvalues --- 0.02815 0.02912 0.03053 0.03320 0.04163 Eigenvalues --- 0.04965 0.06407 0.07445 0.08767 0.10328 Eigenvalues --- 0.10935 0.11107 0.11438 0.11707 0.12171 Eigenvalues --- 0.13281 0.14488 0.15484 0.16213 0.17570 Eigenvalues --- 0.20754 0.23750 0.25074 0.25538 0.25936 Eigenvalues --- 0.26335 0.26577 0.27377 0.27772 0.28147 Eigenvalues --- 0.36094 0.44247 0.45392 0.50553 0.52076 Eigenvalues --- 0.53106 0.55167 0.60540 0.68413 0.75826 Eigenvalues --- 1.11877 Eigenvectors required to have negative eigenvalues: R17 A29 R13 A22 D28 1 -0.62149 -0.50665 0.30142 -0.17433 -0.15904 R9 A19 D29 D22 A25 1 0.15616 -0.14968 0.13419 0.12532 0.12460 RFO step: Lambda0=1.596305407D-05 Lambda=-1.53138977D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02215124 RMS(Int)= 0.00022754 Iteration 2 RMS(Cart)= 0.00048384 RMS(Int)= 0.00002162 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00002162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55931 0.00021 0.00000 0.00077 0.00078 2.56010 R2 2.73582 -0.00023 0.00000 -0.00065 -0.00063 2.73519 R3 2.05520 0.00003 0.00000 0.00009 0.00009 2.05529 R4 2.75599 -0.00027 0.00000 -0.00079 -0.00079 2.75520 R5 2.06080 0.00003 0.00000 0.00016 0.00016 2.06097 R6 2.75740 -0.00102 0.00000 -0.00205 -0.00207 2.75533 R7 2.59291 0.00018 0.00000 0.00101 0.00101 2.59392 R8 2.76152 -0.00038 0.00000 -0.00120 -0.00121 2.76031 R9 2.59242 0.00148 0.00000 0.00232 0.00232 2.59474 R10 2.55927 0.00027 0.00000 0.00084 0.00084 2.56011 R11 2.05830 0.00002 0.00000 0.00009 0.00009 2.05838 R12 2.06008 0.00002 0.00000 0.00006 0.00006 2.06014 R13 2.74631 0.00189 0.00000 0.00158 0.00158 2.74789 R14 2.69802 0.00069 0.00000 0.00103 0.00103 2.69906 R15 2.04919 0.00002 0.00000 -0.00052 -0.00052 2.04867 R16 2.04725 0.00004 0.00000 0.00036 0.00036 2.04761 R17 3.90084 -0.00099 0.00000 0.00425 0.00425 3.90509 R18 2.04523 0.00026 0.00000 0.00074 0.00074 2.04597 R19 2.04944 0.00041 0.00000 0.00126 0.00126 2.05070 A1 2.09691 -0.00007 0.00000 0.00020 0.00018 2.09709 A2 2.12702 0.00008 0.00000 -0.00023 -0.00022 2.12679 A3 2.05925 -0.00001 0.00000 0.00004 0.00005 2.05930 A4 2.12373 -0.00007 0.00000 -0.00002 -0.00007 2.12366 A5 2.11668 0.00009 0.00000 -0.00020 -0.00018 2.11650 A6 2.04253 -0.00001 0.00000 0.00023 0.00025 2.04279 A7 2.06368 0.00011 0.00000 -0.00041 -0.00049 2.06319 A8 2.10145 0.00054 0.00000 0.00092 0.00096 2.10241 A9 2.10882 -0.00064 0.00000 -0.00009 -0.00005 2.10877 A10 2.04922 0.00026 0.00000 0.00172 0.00162 2.05084 A11 2.12516 -0.00053 0.00000 -0.00247 -0.00243 2.12273 A12 2.10151 0.00029 0.00000 0.00140 0.00144 2.10294 A13 2.12302 -0.00010 0.00000 -0.00042 -0.00049 2.12254 A14 2.04254 0.00000 0.00000 0.00031 0.00034 2.04288 A15 2.11752 0.00010 0.00000 0.00011 0.00014 2.11766 A16 2.10905 -0.00013 0.00000 -0.00042 -0.00045 2.10860 A17 2.05365 0.00003 0.00000 0.00046 0.00047 2.05413 A18 2.12045 0.00010 0.00000 -0.00002 -0.00001 2.12045 A19 2.24792 -0.00048 0.00000 -0.00205 -0.00205 2.24587 A20 2.15581 0.00040 0.00000 0.00479 0.00478 2.16059 A21 2.13300 -0.00003 0.00000 -0.00182 -0.00186 2.13115 A22 1.67784 -0.00091 0.00000 -0.00244 -0.00245 1.67539 A23 1.98164 -0.00028 0.00000 -0.00125 -0.00126 1.98038 A24 1.43889 0.00056 0.00000 0.00447 0.00448 1.44337 A25 1.73862 -0.00008 0.00000 -0.01142 -0.01144 1.72718 A26 2.12582 0.00001 0.00000 0.00004 0.00003 2.12585 A27 2.14715 -0.00033 0.00000 -0.00125 -0.00127 2.14588 A28 1.94884 0.00002 0.00000 -0.00227 -0.00229 1.94655 A29 2.12705 -0.00004 0.00000 0.00922 0.00922 2.13627 D1 0.02840 -0.00012 0.00000 -0.00199 -0.00199 0.02641 D2 -3.13775 0.00017 0.00000 -0.00152 -0.00151 -3.13926 D3 -3.11724 -0.00010 0.00000 0.00000 0.00000 -3.11725 D4 -0.00020 0.00020 0.00000 0.00047 0.00047 0.00027 D5 -0.00911 0.00002 0.00000 0.00700 0.00699 -0.00212 D6 3.12392 0.00021 0.00000 0.01091 0.01090 3.13482 D7 3.13637 0.00000 0.00000 0.00509 0.00509 3.14146 D8 -0.01378 0.00019 0.00000 0.00900 0.00900 -0.00478 D9 -0.01333 0.00007 0.00000 -0.01591 -0.01590 -0.02923 D10 -3.01049 -0.00001 0.00000 -0.01924 -0.01924 -3.02972 D11 -3.13136 -0.00022 0.00000 -0.01636 -0.01635 3.13547 D12 0.15466 -0.00029 0.00000 -0.01969 -0.01969 0.13498 D13 -0.01957 0.00008 0.00000 0.02801 0.02802 0.00845 D14 -3.03211 -0.00018 0.00000 0.02228 0.02228 -3.00983 D15 2.97696 0.00025 0.00000 0.03144 0.03145 3.00841 D16 -0.03558 0.00000 0.00000 0.02571 0.02571 -0.00987 D17 -2.86133 -0.00031 0.00000 -0.00667 -0.00668 -2.86800 D18 0.09835 0.00032 0.00000 0.00540 0.00539 0.10374 D19 1.93867 -0.00040 0.00000 -0.01068 -0.01068 1.92799 D20 0.42847 -0.00046 0.00000 -0.01007 -0.01006 0.41840 D21 -2.89504 0.00018 0.00000 0.00200 0.00200 -2.89304 D22 -1.05472 -0.00055 0.00000 -0.01407 -0.01407 -1.06879 D23 0.03897 -0.00018 0.00000 -0.02409 -0.02409 0.01488 D24 -3.11805 -0.00027 0.00000 -0.02438 -0.02439 3.14074 D25 3.05335 0.00001 0.00000 -0.01874 -0.01873 3.03462 D26 -0.10368 -0.00008 0.00000 -0.01903 -0.01902 -0.12270 D27 3.04721 0.00045 0.00000 -0.00048 -0.00048 3.04673 D28 -0.49459 -0.00050 0.00000 -0.01187 -0.01188 -0.50646 D29 0.03848 0.00019 0.00000 -0.00639 -0.00639 0.03209 D30 2.77986 -0.00076 0.00000 -0.01779 -0.01778 2.76208 D31 -0.02538 0.00014 0.00000 0.00663 0.00662 -0.01876 D32 3.12511 -0.00006 0.00000 0.00257 0.00256 3.12767 D33 3.13231 0.00023 0.00000 0.00693 0.00692 3.13923 D34 -0.00039 0.00003 0.00000 0.00286 0.00286 0.00247 D35 1.76247 0.00046 0.00000 0.03202 0.03202 1.79450 D36 1.03095 -0.00007 0.00000 -0.02663 -0.02665 1.00430 D37 -1.11743 -0.00057 0.00000 -0.03187 -0.03187 -1.14931 D38 -3.08468 -0.00037 0.00000 -0.03200 -0.03197 -3.11665 Item Value Threshold Converged? Maximum Force 0.001893 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.100593 0.001800 NO RMS Displacement 0.022259 0.001200 NO Predicted change in Energy=-6.945913D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.321728 2.113793 -0.267478 2 6 0 -1.238237 3.002527 0.185838 3 6 0 -2.507121 2.569053 0.758343 4 6 0 -2.791494 1.139636 0.801142 5 6 0 -1.774423 0.233419 0.273922 6 6 0 -0.600884 0.694303 -0.221808 7 1 0 0.634965 2.433011 -0.674589 8 1 0 -1.047753 4.076019 0.158025 9 1 0 -1.994202 -0.832808 0.310303 10 1 0 0.162150 0.015380 -0.603035 11 16 0 -5.316939 1.602128 -0.536131 12 6 0 -3.471396 3.488228 1.089159 13 1 0 -4.317927 3.269873 1.730249 14 1 0 -3.368291 4.540955 0.854188 15 6 0 -4.020932 0.661246 1.181877 16 1 0 -4.263349 -0.392784 1.132366 17 1 0 -4.670369 1.187145 1.874178 18 8 0 -4.799014 2.954218 -0.401685 19 8 0 -6.600187 1.096787 -0.164800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354744 0.000000 3 C 2.456729 1.457988 0.000000 4 C 2.861936 2.502313 1.458058 0.000000 5 C 2.437057 2.821917 2.495335 1.460693 0.000000 6 C 1.447400 2.429052 2.847653 2.458357 1.354753 7 H 1.087612 2.138590 3.456083 3.948572 3.397503 8 H 2.135064 1.090616 2.181991 3.475137 3.912424 9 H 3.437071 3.911108 3.469364 2.183376 1.089250 10 H 2.179466 3.392116 3.936954 3.458276 2.137032 11 S 5.028530 4.372432 3.241247 2.894835 3.883165 12 C 3.694583 2.457416 1.372642 2.461931 3.760068 13 H 4.614872 3.455600 2.171351 2.780494 4.220232 14 H 4.053492 2.711196 2.153879 3.450287 4.629470 15 C 4.230206 3.770555 2.471990 1.373075 2.460533 16 H 4.876358 4.644928 3.463626 2.150436 2.706254 17 H 4.935185 4.233868 2.799000 2.164217 3.443387 18 O 4.557457 3.609245 2.597458 2.961357 4.123996 19 O 6.361123 5.701342 4.446678 3.929506 4.921979 6 7 8 9 10 6 C 0.000000 7 H 2.180697 0.000000 8 H 3.432196 2.494847 0.000000 9 H 2.134607 4.306751 5.001554 0.000000 10 H 1.090179 2.464471 4.304866 2.490675 0.000000 11 S 4.812912 6.011214 4.982764 4.205466 5.704617 12 C 4.214794 4.592003 2.662058 4.632501 5.303475 13 H 4.925495 5.569086 3.716961 4.924219 6.008912 14 H 4.859326 4.775631 2.466923 5.573263 5.921853 15 C 3.697047 5.316296 4.642063 2.664483 4.593607 16 H 4.053294 5.936639 5.591028 2.453250 4.771085 17 H 4.603994 6.016225 4.941065 3.699700 5.555434 18 O 4.771149 5.465735 3.955209 4.766073 5.769788 19 O 6.013059 7.375147 6.309482 5.016388 6.862265 11 12 13 14 15 11 S 0.000000 12 C 3.099189 0.000000 13 H 2.985946 1.084108 0.000000 14 H 3.790372 1.083548 1.812440 0.000000 15 C 2.348711 2.881391 2.682136 3.947843 0.000000 16 H 2.805995 3.961226 3.711536 5.021981 1.082680 17 H 2.529793 2.710862 2.117235 3.739495 1.085181 18 O 1.454121 2.066483 2.208217 2.478290 2.893233 19 O 1.428279 4.132885 3.677257 4.831747 2.942072 16 17 18 19 16 H 0.000000 17 H 1.792240 0.000000 18 O 3.720574 2.884206 0.000000 19 O 3.059783 2.808877 2.598151 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 3.018280 0.271938 -0.581950 2 6 0 2.135573 1.197288 -0.134862 3 6 0 0.887559 0.814071 0.514241 4 6 0 0.585253 -0.606522 0.642534 5 6 0 1.564862 -1.554705 0.118188 6 6 0 2.721453 -1.138682 -0.451529 7 1 0 3.960227 0.554514 -1.046480 8 1 0 2.339744 2.264750 -0.225877 9 1 0 1.331913 -2.614000 0.218667 10 1 0 3.457034 -1.848368 -0.830681 11 16 0 -1.990665 -0.170860 -0.604427 12 6 0 -0.047907 1.764418 0.839649 13 1 0 -0.867933 1.592570 1.527628 14 1 0 0.059428 2.802119 0.546846 15 6 0 -0.632563 -1.044915 1.100868 16 1 0 -0.891791 -2.095994 1.116021 17 1 0 -1.242927 -0.474197 1.793223 18 8 0 -1.448232 1.177639 -0.562182 19 8 0 -3.263032 -0.635761 -0.151735 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0223520 0.6892139 0.5908361 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3466700412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\TS xylxlene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000801 -0.000545 -0.001253 Ang= -0.18 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) = -0.371051515350E-02 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000188627 0.000134543 -0.000013845 2 6 0.000558457 -0.000163225 0.000798810 3 6 -0.000714201 0.000554306 -0.000718411 4 6 -0.000105285 -0.000193766 0.000363192 5 6 -0.000015828 0.000041012 -0.000315623 6 6 -0.000275848 -0.000051213 -0.000193272 7 1 -0.000024642 -0.000017480 -0.000069675 8 1 -0.000196084 0.000019605 -0.000354781 9 1 0.000018662 0.000019238 0.000151813 10 1 0.000092468 0.000025460 0.000184044 11 16 0.000561230 -0.001214307 0.001102048 12 6 0.000042677 -0.000985899 -0.000159405 13 1 -0.000149916 0.000083159 -0.000199472 14 1 0.000029323 0.000050846 -0.000043398 15 6 -0.000416612 0.000038202 -0.000574107 16 1 0.000119985 0.000059791 0.000041562 17 1 0.000027971 0.000100543 -0.000323400 18 8 0.000540631 0.001432784 0.000420052 19 8 0.000095638 0.000066400 -0.000096132 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432784 RMS 0.000424292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003945743 RMS 0.000629361 Search for a saddle point. Step number 37 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 14 16 17 18 19 21 22 23 25 26 27 28 29 30 31 32 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.28291 0.00473 0.00756 0.00866 0.01150 Eigenvalues --- 0.01614 0.01906 0.02138 0.02478 0.02769 Eigenvalues --- 0.02850 0.02924 0.03058 0.03333 0.04221 Eigenvalues --- 0.04795 0.06585 0.07393 0.08845 0.10307 Eigenvalues --- 0.10935 0.11107 0.11390 0.11588 0.12141 Eigenvalues --- 0.13219 0.14515 0.15487 0.16215 0.17562 Eigenvalues --- 0.20943 0.23751 0.25066 0.25535 0.25924 Eigenvalues --- 0.26338 0.26585 0.27341 0.27779 0.28147 Eigenvalues --- 0.35954 0.44289 0.45371 0.50599 0.52127 Eigenvalues --- 0.53114 0.55299 0.60597 0.68442 0.75893 Eigenvalues --- 1.11137 Eigenvectors required to have negative eigenvalues: R17 A29 R13 A22 D28 1 0.62742 0.48671 -0.29901 0.17984 0.17950 R9 A19 D30 D29 D22 1 -0.15455 0.14492 0.12297 -0.11716 -0.11017 RFO step: Lambda0=7.151068891D-05 Lambda=-1.00862813D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01214845 RMS(Int)= 0.00008097 Iteration 2 RMS(Cart)= 0.00012926 RMS(Int)= 0.00001532 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56010 -0.00015 0.00000 -0.00156 -0.00156 2.55854 R2 2.73519 0.00010 0.00000 0.00174 0.00173 2.73692 R3 2.05529 0.00000 0.00000 0.00016 0.00016 2.05545 R4 2.75520 -0.00007 0.00000 0.00208 0.00209 2.75729 R5 2.06097 -0.00001 0.00000 0.00006 0.00006 2.06102 R6 2.75533 -0.00005 0.00000 0.00307 0.00307 2.75840 R7 2.59392 -0.00092 0.00000 -0.00568 -0.00568 2.58824 R8 2.76031 -0.00012 0.00000 0.00123 0.00123 2.76154 R9 2.59474 -0.00007 0.00000 -0.00355 -0.00355 2.59118 R10 2.56011 -0.00011 0.00000 -0.00138 -0.00139 2.55872 R11 2.05838 -0.00002 0.00000 0.00002 0.00002 2.05840 R12 2.06014 -0.00002 0.00000 -0.00004 -0.00004 2.06010 R13 2.74789 0.00074 0.00000 -0.00083 -0.00083 2.74706 R14 2.69906 -0.00013 0.00000 -0.00071 -0.00071 2.69834 R15 2.04867 -0.00002 0.00000 -0.00073 -0.00073 2.04794 R16 2.04761 0.00006 0.00000 0.00045 0.00045 2.04806 R17 3.90509 -0.00187 0.00000 0.03105 0.03105 3.93613 R18 2.04597 -0.00009 0.00000 -0.00024 -0.00024 2.04573 R19 2.05070 -0.00017 0.00000 -0.00021 -0.00021 2.05048 A1 2.09709 0.00005 0.00000 0.00070 0.00070 2.09779 A2 2.12679 0.00000 0.00000 0.00068 0.00068 2.12747 A3 2.05930 -0.00005 0.00000 -0.00138 -0.00138 2.05792 A4 2.12366 -0.00013 0.00000 0.00031 0.00029 2.12394 A5 2.11650 0.00010 0.00000 0.00117 0.00113 2.11763 A6 2.04279 0.00004 0.00000 -0.00116 -0.00121 2.04158 A7 2.06319 0.00010 0.00000 -0.00131 -0.00131 2.06187 A8 2.10241 0.00076 0.00000 0.00035 0.00033 2.10274 A9 2.10877 -0.00087 0.00000 0.00226 0.00224 2.11101 A10 2.05084 0.00004 0.00000 0.00028 0.00028 2.05112 A11 2.12273 -0.00020 0.00000 -0.00061 -0.00061 2.12212 A12 2.10294 0.00013 0.00000 0.00058 0.00058 2.10353 A13 2.12254 -0.00010 0.00000 -0.00004 -0.00005 2.12248 A14 2.04288 0.00000 0.00000 -0.00133 -0.00133 2.04155 A15 2.11766 0.00011 0.00000 0.00129 0.00129 2.11895 A16 2.10860 0.00005 0.00000 0.00018 0.00017 2.10877 A17 2.05413 -0.00006 0.00000 -0.00119 -0.00120 2.05293 A18 2.12045 0.00001 0.00000 0.00104 0.00103 2.12148 A19 2.24587 -0.00001 0.00000 -0.00086 -0.00086 2.24501 A20 2.16059 -0.00002 0.00000 0.00440 0.00432 2.16492 A21 2.13115 0.00021 0.00000 -0.00007 -0.00011 2.13104 A22 1.67539 -0.00202 0.00000 -0.00575 -0.00573 1.66966 A23 1.98038 -0.00009 0.00000 -0.00168 -0.00173 1.97865 A24 1.44337 -0.00006 0.00000 -0.01125 -0.01122 1.43215 A25 1.72718 0.00155 0.00000 0.00083 0.00083 1.72801 A26 2.12585 -0.00006 0.00000 0.00103 0.00101 2.12687 A27 2.14588 -0.00002 0.00000 0.00114 0.00113 2.14701 A28 1.94655 0.00012 0.00000 0.00156 0.00154 1.94809 A29 2.13627 -0.00395 0.00000 -0.01090 -0.01090 2.12537 D1 0.02641 -0.00002 0.00000 -0.00771 -0.00771 0.01870 D2 -3.13926 0.00014 0.00000 0.00815 0.00816 -3.13110 D3 -3.11725 -0.00002 0.00000 -0.00756 -0.00756 -3.12481 D4 0.00027 0.00014 0.00000 0.00830 0.00831 0.00858 D5 -0.00212 0.00013 0.00000 0.00749 0.00750 0.00538 D6 3.13482 0.00011 0.00000 0.01332 0.01332 -3.13505 D7 3.14146 0.00013 0.00000 0.00735 0.00735 -3.13437 D8 -0.00478 0.00012 0.00000 0.01317 0.01317 0.00839 D9 -0.02923 -0.00014 0.00000 0.00059 0.00058 -0.02864 D10 -3.02972 0.00001 0.00000 -0.00994 -0.00994 -3.03966 D11 3.13547 -0.00030 0.00000 -0.01466 -0.01465 3.12082 D12 0.13498 -0.00015 0.00000 -0.02519 -0.02518 0.10980 D13 0.00845 0.00020 0.00000 0.00668 0.00668 0.01513 D14 -3.00983 0.00051 0.00000 0.00430 0.00430 -3.00553 D15 3.00841 0.00018 0.00000 0.01709 0.01709 3.02550 D16 -0.00987 0.00049 0.00000 0.01471 0.01471 0.00484 D17 -2.86800 -0.00021 0.00000 -0.02088 -0.02089 -2.88889 D18 0.10374 0.00062 0.00000 -0.00085 -0.00084 0.10290 D19 1.92799 0.00119 0.00000 -0.00374 -0.00373 1.92426 D20 0.41840 -0.00013 0.00000 -0.03140 -0.03142 0.38699 D21 -2.89304 0.00070 0.00000 -0.01137 -0.01137 -2.90440 D22 -1.06879 0.00127 0.00000 -0.01426 -0.01425 -1.08304 D23 0.01488 -0.00009 0.00000 -0.00709 -0.00709 0.00779 D24 3.14074 -0.00006 0.00000 -0.01262 -0.01262 3.12813 D25 3.03462 -0.00043 0.00000 -0.00482 -0.00482 3.02980 D26 -0.12270 -0.00040 0.00000 -0.01035 -0.01035 -0.13305 D27 3.04673 -0.00008 0.00000 0.00368 0.00368 3.05041 D28 -0.50646 0.00006 0.00000 0.01538 0.01539 -0.49108 D29 0.03209 0.00025 0.00000 0.00126 0.00125 0.03334 D30 2.76208 0.00039 0.00000 0.01296 0.01296 2.77504 D31 -0.01876 -0.00007 0.00000 0.00013 0.00013 -0.01863 D32 3.12767 -0.00005 0.00000 -0.00591 -0.00591 3.12175 D33 3.13923 -0.00010 0.00000 0.00592 0.00593 -3.13803 D34 0.00247 -0.00008 0.00000 -0.00012 -0.00012 0.00236 D35 1.79450 0.00014 0.00000 0.01628 0.01628 1.81078 D36 1.00430 -0.00008 0.00000 -0.00970 -0.00967 0.99463 D37 -1.14931 -0.00023 0.00000 -0.01416 -0.01419 -1.16349 D38 -3.11665 -0.00002 0.00000 -0.01107 -0.01107 -3.12773 Item Value Threshold Converged? Maximum Force 0.003946 0.000450 NO RMS Force 0.000629 0.000300 NO Maximum Displacement 0.048355 0.001800 NO RMS Displacement 0.012166 0.001200 NO Predicted change in Energy=-1.501166D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.327566 2.113622 -0.275371 2 6 0 -1.241221 3.001997 0.181932 3 6 0 -2.509102 2.568882 0.759726 4 6 0 -2.792741 1.137670 0.802772 5 6 0 -1.773246 0.231202 0.278871 6 6 0 -0.602611 0.692695 -0.221134 7 1 0 0.625046 2.432252 -0.692606 8 1 0 -1.057484 4.076280 0.141139 9 1 0 -1.988646 -0.835452 0.327205 10 1 0 0.164835 0.014658 -0.594944 11 16 0 -5.307674 1.608979 -0.543296 12 6 0 -3.464856 3.487128 1.105077 13 1 0 -4.319120 3.266195 1.734266 14 1 0 -3.358235 4.541861 0.879776 15 6 0 -4.020579 0.659886 1.182654 16 1 0 -4.262636 -0.394270 1.137036 17 1 0 -4.677095 1.191686 1.863499 18 8 0 -4.805000 2.965620 -0.401764 19 8 0 -6.589201 1.091241 -0.184773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353921 0.000000 3 C 2.457191 1.459094 0.000000 4 C 2.862160 2.503671 1.459682 0.000000 5 C 2.437350 2.823074 2.497490 1.461344 0.000000 6 C 1.448318 2.429642 2.849013 2.458262 1.354018 7 H 1.087695 2.138312 3.456996 3.948843 3.397085 8 H 2.135014 1.090646 2.182222 3.476248 3.913554 9 H 3.437924 3.912257 3.470942 2.183103 1.089258 10 H 2.179503 3.391861 3.938163 3.458615 2.136961 11 S 5.012776 4.359185 3.232845 2.891180 3.881548 12 C 3.692525 2.456033 1.369638 2.462332 3.761012 13 H 4.615145 3.457311 2.170746 2.779952 4.220288 14 H 4.051625 2.709228 2.151298 3.451700 4.631961 15 C 4.228183 3.769848 2.471376 1.371195 2.459898 16 H 4.875366 4.644976 3.463744 2.149225 2.706424 17 H 4.933876 4.232035 2.795564 2.163065 3.444694 18 O 4.559527 3.611446 2.603384 2.973465 4.139063 19 O 6.345198 5.690900 4.441026 3.923074 4.914067 6 7 8 9 10 6 C 0.000000 7 H 2.180708 0.000000 8 H 3.433191 2.495769 0.000000 9 H 2.134713 4.306888 5.002678 0.000000 10 H 1.090157 2.462943 4.304957 2.492093 0.000000 11 S 4.804267 5.991431 4.961869 4.212951 5.700253 12 C 4.214278 4.590395 2.659270 4.633462 5.303091 13 H 4.925336 5.570453 3.719215 4.922848 6.008624 14 H 4.860200 4.773821 2.460855 5.576433 5.923039 15 C 3.695159 5.314105 4.640737 2.663940 4.592806 16 H 4.052395 5.935171 5.590227 2.453874 4.771738 17 H 4.603923 6.015428 4.938521 3.700979 5.556404 18 O 4.781097 5.463925 3.946161 4.786584 5.783144 19 O 5.999952 7.355377 6.294170 5.013917 6.851589 11 12 13 14 15 11 S 0.000000 12 C 3.104924 0.000000 13 H 2.985113 1.083724 0.000000 14 H 3.798322 1.083786 1.811291 0.000000 15 C 2.352934 2.882385 2.680719 3.949705 0.000000 16 H 2.815782 3.962666 3.709297 5.024890 1.082551 17 H 2.522781 2.704400 2.109132 3.732396 1.085069 18 O 1.453681 2.082913 2.211120 2.493995 2.905531 19 O 1.427902 4.143129 3.683261 4.845533 2.941725 16 17 18 19 16 H 0.000000 17 H 1.792981 0.000000 18 O 3.735094 2.880037 0.000000 19 O 3.060527 2.803864 2.596874 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 3.009001 0.274435 -0.593295 2 6 0 2.128856 1.198593 -0.141213 3 6 0 0.883886 0.814596 0.515712 4 6 0 0.584582 -0.608141 0.645741 5 6 0 1.567118 -1.555355 0.123308 6 6 0 2.718932 -1.137588 -0.453027 7 1 0 3.945100 0.557034 -1.069673 8 1 0 2.323991 2.266517 -0.245941 9 1 0 1.340804 -2.614802 0.236614 10 1 0 3.459568 -1.845252 -0.826006 11 16 0 -1.984131 -0.168721 -0.606275 12 6 0 -0.043142 1.763487 0.856492 13 1 0 -0.869917 1.587814 1.534754 14 1 0 0.066135 2.803609 0.572244 15 6 0 -0.630162 -1.047463 1.105706 16 1 0 -0.887317 -2.098835 1.125859 17 1 0 -1.247550 -0.471788 1.787472 18 8 0 -1.458396 1.185713 -0.558343 19 8 0 -3.253998 -0.648230 -0.163090 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0097413 0.6908576 0.5922292 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3058035722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\TS xylxlene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000633 -0.000156 -0.000588 Ang= -0.10 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) = -0.372701888386E-02 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047687 -0.000060941 -0.000060499 2 6 -0.000140055 0.000041248 -0.000234897 3 6 0.000414663 0.000040990 0.000064332 4 6 -0.000014105 -0.000116841 0.000123123 5 6 -0.000052056 -0.000035217 0.000059701 6 6 0.000118538 0.000035996 0.000118931 7 1 -0.000002620 0.000019040 0.000018655 8 1 0.000068918 -0.000008565 0.000090890 9 1 -0.000011981 -0.000004097 -0.000102034 10 1 -0.000032645 -0.000012219 -0.000040748 11 16 -0.000095720 0.000343786 -0.000042194 12 6 0.000059384 0.000278815 -0.000020777 13 1 -0.000052121 0.000029970 0.000017327 14 1 -0.000003711 0.000036660 0.000125832 15 6 0.000146918 -0.000152884 0.000240189 16 1 -0.000051516 0.000011674 -0.000062488 17 1 -0.000044727 -0.000008643 -0.000034054 18 8 -0.000330175 -0.000395559 -0.000154711 19 8 -0.000024677 -0.000043215 -0.000106576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414663 RMS 0.000132780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000850903 RMS 0.000159636 Search for a saddle point. Step number 38 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 10 11 14 16 17 18 21 22 23 25 26 27 28 29 30 31 32 34 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.28017 0.00577 0.00724 0.00854 0.01155 Eigenvalues --- 0.01628 0.01862 0.02075 0.02439 0.02747 Eigenvalues --- 0.02834 0.02918 0.03053 0.03289 0.04162 Eigenvalues --- 0.04692 0.06566 0.07347 0.08806 0.10295 Eigenvalues --- 0.10935 0.11100 0.11184 0.11504 0.12139 Eigenvalues --- 0.13131 0.14516 0.15485 0.16207 0.17566 Eigenvalues --- 0.20839 0.23723 0.25047 0.25537 0.25881 Eigenvalues --- 0.26340 0.26583 0.27213 0.27774 0.28147 Eigenvalues --- 0.35629 0.44295 0.45368 0.50574 0.51960 Eigenvalues --- 0.53094 0.55316 0.60396 0.68284 0.75926 Eigenvalues --- 1.08619 Eigenvectors required to have negative eigenvalues: R17 A29 R13 A22 D28 1 0.62441 0.48460 -0.30153 0.18720 0.17226 R9 A19 D29 D30 D22 1 -0.15440 0.15367 -0.12332 0.12281 -0.11732 RFO step: Lambda0=4.922550108D-06 Lambda=-6.74305937D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00273369 RMS(Int)= 0.00000765 Iteration 2 RMS(Cart)= 0.00001088 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55854 0.00005 0.00000 0.00040 0.00040 2.55894 R2 2.73692 -0.00003 0.00000 -0.00052 -0.00052 2.73640 R3 2.05545 0.00000 0.00000 -0.00004 -0.00004 2.05540 R4 2.75729 0.00005 0.00000 -0.00063 -0.00063 2.75666 R5 2.06102 0.00000 0.00000 -0.00001 -0.00001 2.06101 R6 2.75840 0.00030 0.00000 -0.00039 -0.00039 2.75801 R7 2.58824 0.00043 0.00000 0.00144 0.00144 2.58968 R8 2.76154 0.00003 0.00000 -0.00036 -0.00036 2.76117 R9 2.59118 0.00005 0.00000 0.00103 0.00103 2.59221 R10 2.55872 0.00005 0.00000 0.00038 0.00038 2.55910 R11 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R12 2.06010 0.00000 0.00000 0.00001 0.00001 2.06010 R13 2.74706 -0.00022 0.00000 0.00037 0.00037 2.74742 R14 2.69834 0.00001 0.00000 -0.00011 -0.00011 2.69823 R15 2.04794 0.00005 0.00000 0.00034 0.00034 2.04828 R16 2.04806 0.00001 0.00000 -0.00003 -0.00003 2.04802 R17 3.93613 0.00053 0.00000 -0.00868 -0.00868 3.92745 R18 2.04573 0.00000 0.00000 0.00006 0.00006 2.04579 R19 2.05048 0.00000 0.00000 -0.00002 -0.00002 2.05046 A1 2.09779 0.00000 0.00000 -0.00019 -0.00018 2.09761 A2 2.12747 -0.00002 0.00000 -0.00028 -0.00028 2.12719 A3 2.05792 0.00002 0.00000 0.00046 0.00046 2.05839 A4 2.12394 0.00004 0.00000 -0.00004 -0.00004 2.12390 A5 2.11763 -0.00005 0.00000 -0.00036 -0.00036 2.11727 A6 2.04158 0.00000 0.00000 0.00038 0.00038 2.04196 A7 2.06187 -0.00006 0.00000 0.00032 0.00032 2.06219 A8 2.10274 -0.00013 0.00000 0.00023 0.00023 2.10297 A9 2.11101 0.00019 0.00000 -0.00074 -0.00074 2.11027 A10 2.05112 -0.00005 0.00000 -0.00017 -0.00017 2.05095 A11 2.12212 0.00018 0.00000 0.00048 0.00048 2.12260 A12 2.10353 -0.00013 0.00000 -0.00055 -0.00055 2.10298 A13 2.12248 0.00004 0.00000 0.00003 0.00003 2.12252 A14 2.04155 0.00002 0.00000 0.00047 0.00047 2.04202 A15 2.11895 -0.00005 0.00000 -0.00048 -0.00048 2.11847 A16 2.10877 0.00002 0.00000 0.00001 0.00001 2.10878 A17 2.05293 0.00001 0.00000 0.00035 0.00035 2.05327 A18 2.12148 -0.00003 0.00000 -0.00036 -0.00036 2.12113 A19 2.24501 0.00018 0.00000 0.00198 0.00198 2.24699 A20 2.16492 0.00005 0.00000 -0.00053 -0.00054 2.16438 A21 2.13104 -0.00003 0.00000 0.00027 0.00026 2.13130 A22 1.66966 0.00056 0.00000 0.00316 0.00316 1.67282 A23 1.97865 -0.00005 0.00000 -0.00043 -0.00043 1.97822 A24 1.43215 -0.00011 0.00000 0.00029 0.00029 1.43244 A25 1.72801 -0.00029 0.00000 0.00116 0.00116 1.72917 A26 2.12687 0.00002 0.00000 -0.00043 -0.00044 2.12643 A27 2.14701 0.00005 0.00000 -0.00028 -0.00028 2.14673 A28 1.94809 -0.00003 0.00000 -0.00004 -0.00004 1.94805 A29 2.12537 0.00085 0.00000 0.00233 0.00233 2.12770 D1 0.01870 0.00000 0.00000 0.00169 0.00169 0.02040 D2 -3.13110 -0.00005 0.00000 -0.00157 -0.00157 -3.13267 D3 -3.12481 0.00001 0.00000 0.00159 0.00159 -3.12322 D4 0.00858 -0.00004 0.00000 -0.00168 -0.00168 0.00690 D5 0.00538 -0.00001 0.00000 -0.00074 -0.00074 0.00464 D6 -3.13505 -0.00004 0.00000 -0.00270 -0.00270 -3.13775 D7 -3.13437 -0.00001 0.00000 -0.00064 -0.00064 -3.13501 D8 0.00839 -0.00004 0.00000 -0.00260 -0.00260 0.00579 D9 -0.02864 0.00002 0.00000 -0.00049 -0.00049 -0.02914 D10 -3.03966 -0.00001 0.00000 0.00119 0.00119 -3.03847 D11 3.12082 0.00007 0.00000 0.00264 0.00264 3.12346 D12 0.10980 0.00004 0.00000 0.00432 0.00432 0.11412 D13 0.01513 -0.00005 0.00000 -0.00158 -0.00158 0.01355 D14 -3.00553 -0.00004 0.00000 0.00070 0.00070 -3.00483 D15 3.02550 -0.00003 0.00000 -0.00319 -0.00319 3.02231 D16 0.00484 -0.00003 0.00000 -0.00091 -0.00091 0.00393 D17 -2.88889 0.00005 0.00000 0.00479 0.00479 -2.88411 D18 0.10290 -0.00020 0.00000 -0.00125 -0.00126 0.10165 D19 1.92426 -0.00019 0.00000 0.00234 0.00234 1.92661 D20 0.38699 0.00003 0.00000 0.00643 0.00643 0.39342 D21 -2.90440 -0.00022 0.00000 0.00039 0.00039 -2.90402 D22 -1.08304 -0.00021 0.00000 0.00398 0.00398 -1.07906 D23 0.00779 0.00004 0.00000 0.00256 0.00256 0.01035 D24 3.12813 0.00006 0.00000 0.00429 0.00429 3.13242 D25 3.02980 0.00007 0.00000 0.00038 0.00038 3.03018 D26 -0.13305 0.00008 0.00000 0.00211 0.00211 -0.13093 D27 3.05041 -0.00007 0.00000 -0.00185 -0.00185 3.04856 D28 -0.49108 0.00004 0.00000 -0.00423 -0.00423 -0.49530 D29 0.03334 -0.00007 0.00000 0.00047 0.00047 0.03381 D30 2.77504 0.00004 0.00000 -0.00191 -0.00191 2.77313 D31 -0.01863 -0.00002 0.00000 -0.00144 -0.00144 -0.02007 D32 3.12175 0.00001 0.00000 0.00060 0.00060 3.12235 D33 -3.13803 -0.00004 0.00000 -0.00326 -0.00326 -3.14128 D34 0.00236 0.00000 0.00000 -0.00122 -0.00122 0.00114 D35 1.81078 0.00020 0.00000 0.00899 0.00899 1.81977 D36 0.99463 0.00001 0.00000 -0.00586 -0.00586 0.98877 D37 -1.16349 0.00002 0.00000 -0.00500 -0.00500 -1.16850 D38 -3.12773 0.00005 0.00000 -0.00450 -0.00450 -3.13223 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.010886 0.001800 NO RMS Displacement 0.002729 0.001200 NO Predicted change in Energy=-9.102801D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.326466 2.113139 -0.274484 2 6 0 -1.240481 3.002076 0.181639 3 6 0 -2.508248 2.569532 0.759272 4 6 0 -2.792417 1.138664 0.803290 5 6 0 -1.774015 0.231844 0.278412 6 6 0 -0.602511 0.692670 -0.220714 7 1 0 0.626792 2.431611 -0.690306 8 1 0 -1.055164 4.076141 0.142404 9 1 0 -1.990970 -0.834640 0.323416 10 1 0 0.163742 0.013939 -0.595722 11 16 0 -5.307695 1.607767 -0.540065 12 6 0 -3.465485 3.488221 1.102346 13 1 0 -4.317694 3.268356 1.734994 14 1 0 -3.359250 4.542795 0.876199 15 6 0 -4.021048 0.660862 1.182553 16 1 0 -4.263125 -0.393270 1.135708 17 1 0 -4.676390 1.191498 1.865416 18 8 0 -4.807442 2.965244 -0.396003 19 8 0 -6.589263 1.085678 -0.188289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354135 0.000000 3 C 2.457055 1.458762 0.000000 4 C 2.862187 2.503449 1.459476 0.000000 5 C 2.437286 2.822801 2.497020 1.461151 0.000000 6 C 1.448042 2.429454 2.848651 2.458288 1.354219 7 H 1.087673 2.138323 3.456700 3.948864 3.397244 8 H 2.134988 1.090641 2.182167 3.476146 3.913293 9 H 3.437653 3.911997 3.470724 2.183237 1.089258 10 H 2.179481 3.391916 3.937841 3.458484 2.136935 11 S 5.013839 4.359723 3.232673 2.889860 3.879429 12 C 3.693231 2.456559 1.370399 2.462291 3.760842 13 H 4.615456 3.457319 2.171286 2.780311 4.220467 14 H 4.052786 2.710241 2.152125 3.451770 4.631912 15 C 4.228712 3.770234 2.471993 1.371740 2.459813 16 H 4.875245 4.644889 3.464027 2.149489 2.705807 17 H 4.934616 4.233056 2.797029 2.163391 3.444314 18 O 4.562894 3.613618 2.603371 2.972377 4.138598 19 O 6.347105 5.693759 4.444590 3.924549 4.912581 6 7 8 9 10 6 C 0.000000 7 H 2.180738 0.000000 8 H 3.432874 2.495367 0.000000 9 H 2.134613 4.306821 5.002426 0.000000 10 H 1.090161 2.463432 4.304886 2.491522 0.000000 11 S 4.803972 5.993282 4.964137 4.208518 5.699124 12 C 4.214524 4.590943 2.660223 4.633363 5.303335 13 H 4.925600 5.570472 3.719269 4.923492 6.008888 14 H 4.860687 4.774888 2.462729 5.576249 5.923559 15 C 3.695478 5.314656 4.641391 2.663805 4.592737 16 H 4.052066 5.935113 5.590465 2.453021 4.770829 17 H 4.604048 6.016090 4.939961 3.700605 5.556142 18 O 4.782966 5.468298 3.950135 4.784266 5.784700 19 O 5.999725 7.357650 6.299086 5.009368 6.849650 11 12 13 14 15 11 S 0.000000 12 C 3.102799 0.000000 13 H 2.985558 1.083902 0.000000 14 H 3.796924 1.083768 1.811170 0.000000 15 C 2.349363 2.882541 2.681831 3.949839 0.000000 16 H 2.811315 3.962741 3.710745 5.024845 1.082584 17 H 2.521541 2.706197 2.111637 3.734246 1.085058 18 O 1.453874 2.078317 2.207460 2.490868 2.901798 19 O 1.427844 4.146799 3.690953 4.849513 2.942007 16 17 18 19 16 H 0.000000 17 H 1.792973 0.000000 18 O 3.731225 2.877041 0.000000 19 O 3.057970 2.808556 2.598230 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 3.010588 0.271447 -0.592690 2 6 0 2.130630 1.197294 -0.143065 3 6 0 0.885333 0.815553 0.513820 4 6 0 0.584445 -0.606404 0.646392 5 6 0 1.565242 -1.555345 0.124368 6 6 0 2.718403 -1.139746 -0.451311 7 1 0 3.947717 0.552696 -1.067789 8 1 0 2.328244 2.264788 -0.247481 9 1 0 1.336397 -2.614469 0.235581 10 1 0 3.457332 -1.849134 -0.824408 11 16 0 -1.983897 -0.168539 -0.603881 12 6 0 -0.042636 1.765884 0.851068 13 1 0 -0.867471 1.592830 1.532642 14 1 0 0.067066 2.805397 0.564831 15 6 0 -0.631557 -1.044316 1.106001 16 1 0 -0.889587 -2.095509 1.126080 17 1 0 -1.247416 -0.468466 1.788985 18 8 0 -1.459439 1.186558 -0.554796 19 8 0 -3.254639 -0.651273 -0.166935 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0110600 0.6908925 0.5919742 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3141973578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\TS xylxlene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000589 0.000020 0.000193 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) = -0.372777757696E-02 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007881 -0.000007535 -0.000004939 2 6 -0.000011162 0.000009019 -0.000013587 3 6 0.000046949 -0.000027702 0.000006017 4 6 0.000026703 0.000009441 -0.000011476 5 6 -0.000008084 -0.000005346 0.000008340 6 6 0.000012260 0.000005413 0.000000614 7 1 -0.000000429 0.000000563 -0.000000330 8 1 0.000002842 0.000000079 0.000003451 9 1 0.000001219 -0.000000861 -0.000000141 10 1 -0.000000278 -0.000000846 -0.000000676 11 16 -0.000018274 0.000043021 -0.000049118 12 6 0.000001136 0.000028964 0.000034282 13 1 -0.000007240 0.000007687 0.000001852 14 1 0.000001476 0.000004434 0.000004913 15 6 0.000013775 -0.000002894 0.000029492 16 1 -0.000008898 -0.000003763 -0.000002927 17 1 -0.000001711 -0.000003422 0.000018065 18 8 -0.000038015 -0.000053932 -0.000016563 19 8 -0.000020150 -0.000002319 -0.000007269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053932 RMS 0.000017879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000233602 RMS 0.000036822 Search for a saddle point. Step number 39 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 10 11 14 16 17 18 21 22 23 25 26 27 28 29 30 31 32 34 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.27153 0.00485 0.00681 0.00849 0.01172 Eigenvalues --- 0.01720 0.01991 0.02253 0.02443 0.02733 Eigenvalues --- 0.02810 0.03015 0.03103 0.03317 0.04148 Eigenvalues --- 0.04852 0.06513 0.07319 0.08821 0.10274 Eigenvalues --- 0.10929 0.10968 0.11117 0.11492 0.12142 Eigenvalues --- 0.13171 0.14492 0.15480 0.16191 0.17542 Eigenvalues --- 0.20720 0.23691 0.25027 0.25542 0.25822 Eigenvalues --- 0.26342 0.26589 0.27074 0.27775 0.28147 Eigenvalues --- 0.35147 0.44338 0.45407 0.50544 0.51867 Eigenvalues --- 0.53087 0.55375 0.60287 0.68212 0.75953 Eigenvalues --- 1.06695 Eigenvectors required to have negative eigenvalues: R17 A29 R13 A22 D28 1 0.61583 0.49561 -0.29792 0.18751 0.16816 R9 A19 D30 D21 D29 1 -0.15230 0.14555 0.12905 -0.11780 -0.11052 RFO step: Lambda0=2.242925063D-07 Lambda=-2.22545488D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033494 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 2.55894 0.00001 0.00000 0.00006 0.00006 2.55900 R2 2.73640 0.00000 0.00000 -0.00006 -0.00006 2.73634 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75666 0.00001 0.00000 -0.00008 -0.00008 2.75659 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75801 0.00000 0.00000 -0.00010 -0.00010 2.75791 R7 2.58968 0.00007 0.00000 0.00018 0.00018 2.58986 R8 2.76117 0.00000 0.00000 -0.00006 -0.00006 2.76111 R9 2.59221 0.00001 0.00000 0.00015 0.00015 2.59236 R10 2.55910 0.00001 0.00000 0.00006 0.00006 2.55916 R11 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R12 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.74742 -0.00002 0.00000 0.00009 0.00009 2.74751 R14 2.69823 0.00002 0.00000 0.00004 0.00004 2.69828 R15 2.04828 0.00001 0.00000 0.00002 0.00002 2.04830 R16 2.04802 0.00000 0.00000 0.00002 0.00002 2.04804 R17 3.92745 0.00011 0.00000 -0.00104 -0.00104 3.92641 R18 2.04579 0.00001 0.00000 0.00002 0.00002 2.04581 R19 2.05046 0.00001 0.00000 0.00003 0.00003 2.05049 A1 2.09761 0.00000 0.00000 -0.00001 -0.00001 2.09759 A2 2.12719 0.00000 0.00000 -0.00002 -0.00002 2.12718 A3 2.05839 0.00000 0.00000 0.00003 0.00003 2.05841 A4 2.12390 0.00001 0.00000 -0.00003 -0.00003 2.12388 A5 2.11727 0.00000 0.00000 -0.00001 -0.00001 2.11725 A6 2.04196 0.00000 0.00000 0.00004 0.00004 2.04200 A7 2.06219 -0.00001 0.00000 0.00004 0.00004 2.06224 A8 2.10297 -0.00004 0.00000 0.00004 0.00004 2.10300 A9 2.11027 0.00004 0.00000 -0.00011 -0.00011 2.11017 A10 2.05095 0.00000 0.00000 0.00001 0.00001 2.05096 A11 2.12260 0.00000 0.00000 -0.00005 -0.00005 2.12255 A12 2.10298 0.00000 0.00000 0.00002 0.00002 2.10300 A13 2.12252 0.00000 0.00000 -0.00002 -0.00002 2.12250 A14 2.04202 0.00000 0.00000 0.00003 0.00003 2.04205 A15 2.11847 0.00000 0.00000 -0.00001 -0.00001 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05327 0.00000 0.00000 0.00002 0.00002 2.05330 A18 2.12113 0.00000 0.00000 -0.00002 -0.00002 2.12110 A19 2.24699 0.00000 0.00000 -0.00001 -0.00001 2.24697 A20 2.16438 0.00002 0.00000 0.00001 0.00001 2.16439 A21 2.13130 -0.00002 0.00000 -0.00006 -0.00006 2.13124 A22 1.67282 0.00012 0.00000 0.00011 0.00011 1.67293 A23 1.97822 0.00000 0.00000 0.00001 0.00001 1.97823 A24 1.43244 -0.00001 0.00000 0.00035 0.00035 1.43279 A25 1.72917 -0.00009 0.00000 -0.00014 -0.00014 1.72903 A26 2.12643 0.00001 0.00000 -0.00004 -0.00004 2.12640 A27 2.14673 0.00000 0.00000 -0.00006 -0.00006 2.14667 A28 1.94805 -0.00001 0.00000 -0.00008 -0.00008 1.94797 A29 2.12770 0.00023 0.00000 0.00036 0.00036 2.12806 D1 0.02040 0.00000 0.00000 -0.00005 -0.00005 0.02035 D2 -3.13267 0.00000 0.00000 -0.00008 -0.00008 -3.13275 D3 -3.12322 0.00000 0.00000 -0.00007 -0.00007 -3.12329 D4 0.00690 0.00000 0.00000 -0.00011 -0.00011 0.00679 D5 0.00464 0.00000 0.00000 0.00024 0.00024 0.00487 D6 -3.13775 0.00000 0.00000 0.00027 0.00027 -3.13749 D7 -3.13501 0.00000 0.00000 0.00026 0.00026 -3.13475 D8 0.00579 0.00000 0.00000 0.00029 0.00029 0.00608 D9 -0.02914 0.00001 0.00000 -0.00028 -0.00028 -0.02942 D10 -3.03847 0.00000 0.00000 -0.00005 -0.00005 -3.03852 D11 3.12346 0.00001 0.00000 -0.00025 -0.00025 3.12321 D12 0.11412 0.00000 0.00000 -0.00001 -0.00001 0.11411 D13 0.01355 -0.00001 0.00000 0.00042 0.00042 0.01397 D14 -3.00483 -0.00003 0.00000 0.00054 0.00054 -3.00429 D15 3.02231 0.00000 0.00000 0.00020 0.00020 3.02251 D16 0.00393 -0.00002 0.00000 0.00032 0.00032 0.00425 D17 -2.88411 0.00001 0.00000 0.00025 0.00025 -2.88386 D18 0.10165 -0.00004 0.00000 -0.00013 -0.00013 0.10152 D19 1.92661 -0.00007 0.00000 -0.00024 -0.00024 1.92637 D20 0.39342 0.00000 0.00000 0.00048 0.00048 0.39389 D21 -2.90402 -0.00005 0.00000 0.00010 0.00010 -2.90392 D22 -1.07906 -0.00008 0.00000 -0.00001 -0.00001 -1.07907 D23 0.01035 0.00000 0.00000 -0.00025 -0.00025 0.01010 D24 3.13242 0.00000 0.00000 -0.00024 -0.00024 3.13218 D25 3.03018 0.00002 0.00000 -0.00037 -0.00037 3.02981 D26 -0.13093 0.00002 0.00000 -0.00036 -0.00036 -0.13130 D27 3.04856 0.00000 0.00000 -0.00021 -0.00021 3.04835 D28 -0.49530 0.00000 0.00000 -0.00076 -0.00076 -0.49607 D29 0.03381 -0.00001 0.00000 -0.00009 -0.00009 0.03372 D30 2.77313 -0.00002 0.00000 -0.00064 -0.00064 2.77249 D31 -0.02007 0.00000 0.00000 -0.00008 -0.00008 -0.02015 D32 3.12235 0.00000 0.00000 -0.00011 -0.00011 3.12224 D33 -3.14128 0.00001 0.00000 -0.00009 -0.00009 -3.14138 D34 0.00114 0.00000 0.00000 -0.00013 -0.00013 0.00101 D35 1.81977 0.00003 0.00000 0.00024 0.00024 1.82001 D36 0.98877 0.00001 0.00000 -0.00001 -0.00001 0.98876 D37 -1.16850 0.00001 0.00000 -0.00002 -0.00002 -1.16852 D38 -3.13223 0.00000 0.00000 -0.00008 -0.00008 -3.13231 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001000 0.001800 YES RMS Displacement 0.000335 0.001200 YES Predicted change in Energy= 8.735995D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3541 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4588 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4595 -DE/DX = 0.0 ! ! R7 R(3,12) 1.3704 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.4612 -DE/DX = 0.0 ! ! R9 R(4,15) 1.3717 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0902 -DE/DX = 0.0 ! ! R13 R(11,18) 1.4539 -DE/DX = 0.0 ! ! R14 R(11,19) 1.4278 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0839 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0838 -DE/DX = 0.0 ! ! R17 R(12,18) 2.0783 -DE/DX = 0.0001 ! ! R18 R(15,16) 1.0826 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0851 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.184 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.8791 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.9368 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6908 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3105 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.9956 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.155 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.4913 -DE/DX = 0.0 ! ! A9 A(4,3,12) 120.9097 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5107 -DE/DX = 0.0 ! ! A11 A(3,4,15) 121.6159 -DE/DX = 0.0 ! ! A12 A(5,4,15) 120.4919 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6114 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.9993 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3796 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8244 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.644 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.5316 -DE/DX = 0.0 ! ! A19 A(18,11,19) 128.7428 -DE/DX = 0.0 ! ! A20 A(3,12,13) 124.0098 -DE/DX = 0.0 ! ! A21 A(3,12,14) 122.1144 -DE/DX = 0.0 ! ! A22 A(3,12,18) 95.8455 -DE/DX = 0.0001 ! ! A23 A(13,12,14) 113.3438 -DE/DX = 0.0 ! ! A24 A(13,12,18) 82.0727 -DE/DX = 0.0 ! ! A25 A(14,12,18) 99.0742 -DE/DX = -0.0001 ! ! A26 A(4,15,16) 121.8355 -DE/DX = 0.0 ! ! A27 A(4,15,17) 122.9986 -DE/DX = 0.0 ! ! A28 A(16,15,17) 111.6148 -DE/DX = 0.0 ! ! A29 A(11,18,12) 121.9082 -DE/DX = 0.0002 ! ! D1 D(6,1,2,3) 1.1688 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.4888 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.9473 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.3951 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2656 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7801 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.6228 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.3315 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.6694 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -174.0917 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 178.9611 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) 6.5388 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.7764 -DE/DX = 0.0 ! ! D14 D(2,3,4,15) -172.1639 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 173.1656 -DE/DX = 0.0 ! ! D16 D(12,3,4,15) 0.2253 -DE/DX = 0.0 ! ! D17 D(2,3,12,13) -165.2472 -DE/DX = 0.0 ! ! D18 D(2,3,12,14) 5.8238 -DE/DX = 0.0 ! ! D19 D(2,3,12,18) 110.3863 -DE/DX = -0.0001 ! ! D20 D(4,3,12,13) 22.5411 -DE/DX = 0.0 ! ! D21 D(4,3,12,14) -166.3879 -DE/DX = 0.0 ! ! D22 D(4,3,12,18) -61.8254 -DE/DX = -0.0001 ! ! D23 D(3,4,5,6) 0.5931 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.4744 -DE/DX = 0.0 ! ! D25 D(15,4,5,6) 173.6167 -DE/DX = 0.0 ! ! D26 D(15,4,5,9) -7.502 -DE/DX = 0.0 ! ! D27 D(3,4,15,16) 174.6695 -DE/DX = 0.0 ! ! D28 D(3,4,15,17) -28.3789 -DE/DX = 0.0 ! ! D29 D(5,4,15,16) 1.9369 -DE/DX = 0.0 ! ! D30 D(5,4,15,17) 158.8886 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1497 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 178.8977 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -179.9822 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.0652 -DE/DX = 0.0 ! ! D35 D(19,11,18,12) 104.2653 -DE/DX = 0.0 ! ! D36 D(3,12,18,11) 56.6524 -DE/DX = 0.0 ! ! D37 D(13,12,18,11) -66.95 -DE/DX = 0.0 ! ! D38 D(14,12,18,11) -179.4635 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.326466 2.113139 -0.274484 2 6 0 -1.240481 3.002076 0.181639 3 6 0 -2.508248 2.569532 0.759272 4 6 0 -2.792417 1.138664 0.803290 5 6 0 -1.774015 0.231844 0.278412 6 6 0 -0.602511 0.692670 -0.220714 7 1 0 0.626792 2.431611 -0.690306 8 1 0 -1.055164 4.076141 0.142404 9 1 0 -1.990970 -0.834640 0.323416 10 1 0 0.163742 0.013939 -0.595722 11 16 0 -5.307695 1.607767 -0.540065 12 6 0 -3.465485 3.488221 1.102346 13 1 0 -4.317694 3.268356 1.734994 14 1 0 -3.359250 4.542795 0.876199 15 6 0 -4.021048 0.660862 1.182553 16 1 0 -4.263125 -0.393270 1.135708 17 1 0 -4.676390 1.191498 1.865416 18 8 0 -4.807442 2.965244 -0.396003 19 8 0 -6.589263 1.085678 -0.188289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354135 0.000000 3 C 2.457055 1.458762 0.000000 4 C 2.862187 2.503449 1.459476 0.000000 5 C 2.437286 2.822801 2.497020 1.461151 0.000000 6 C 1.448042 2.429454 2.848651 2.458288 1.354219 7 H 1.087673 2.138323 3.456700 3.948864 3.397244 8 H 2.134988 1.090641 2.182167 3.476146 3.913293 9 H 3.437653 3.911997 3.470724 2.183237 1.089258 10 H 2.179481 3.391916 3.937841 3.458484 2.136935 11 S 5.013839 4.359723 3.232673 2.889860 3.879429 12 C 3.693231 2.456559 1.370399 2.462291 3.760842 13 H 4.615456 3.457319 2.171286 2.780311 4.220467 14 H 4.052786 2.710241 2.152125 3.451770 4.631912 15 C 4.228712 3.770234 2.471993 1.371740 2.459813 16 H 4.875245 4.644889 3.464027 2.149489 2.705807 17 H 4.934616 4.233056 2.797029 2.163391 3.444314 18 O 4.562894 3.613618 2.603371 2.972377 4.138598 19 O 6.347105 5.693759 4.444590 3.924549 4.912581 6 7 8 9 10 6 C 0.000000 7 H 2.180738 0.000000 8 H 3.432874 2.495367 0.000000 9 H 2.134613 4.306821 5.002426 0.000000 10 H 1.090161 2.463432 4.304886 2.491522 0.000000 11 S 4.803972 5.993282 4.964137 4.208518 5.699124 12 C 4.214524 4.590943 2.660223 4.633363 5.303335 13 H 4.925600 5.570472 3.719269 4.923492 6.008888 14 H 4.860687 4.774888 2.462729 5.576249 5.923559 15 C 3.695478 5.314656 4.641391 2.663805 4.592737 16 H 4.052066 5.935113 5.590465 2.453021 4.770829 17 H 4.604048 6.016090 4.939961 3.700605 5.556142 18 O 4.782966 5.468298 3.950135 4.784266 5.784700 19 O 5.999725 7.357650 6.299086 5.009368 6.849650 11 12 13 14 15 11 S 0.000000 12 C 3.102799 0.000000 13 H 2.985558 1.083902 0.000000 14 H 3.796924 1.083768 1.811170 0.000000 15 C 2.349363 2.882541 2.681831 3.949839 0.000000 16 H 2.811315 3.962741 3.710745 5.024845 1.082584 17 H 2.521541 2.706197 2.111637 3.734246 1.085058 18 O 1.453874 2.078317 2.207460 2.490868 2.901798 19 O 1.427844 4.146799 3.690953 4.849513 2.942007 16 17 18 19 16 H 0.000000 17 H 1.792973 0.000000 18 O 3.731225 2.877041 0.000000 19 O 3.057970 2.808556 2.598230 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 3.010588 0.271447 -0.592690 2 6 0 2.130630 1.197294 -0.143065 3 6 0 0.885333 0.815553 0.513820 4 6 0 0.584445 -0.606404 0.646392 5 6 0 1.565242 -1.555345 0.124368 6 6 0 2.718403 -1.139746 -0.451311 7 1 0 3.947717 0.552696 -1.067789 8 1 0 2.328244 2.264788 -0.247481 9 1 0 1.336397 -2.614469 0.235581 10 1 0 3.457332 -1.849134 -0.824408 11 16 0 -1.983897 -0.168539 -0.603881 12 6 0 -0.042636 1.765884 0.851068 13 1 0 -0.867471 1.592830 1.532642 14 1 0 0.067066 2.805397 0.564831 15 6 0 -0.631557 -1.044316 1.106001 16 1 0 -0.889587 -2.095509 1.126080 17 1 0 -1.247416 -0.468466 1.788985 18 8 0 -1.459439 1.186558 -0.554796 19 8 0 -3.254639 -0.651273 -0.166935 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0110600 0.6908925 0.5919742 ********************************************************************** 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 -- -1.16878 -1.10167 -1.08059 -1.01847 -0.99246 Alpha occ. eigenvalues -- -0.90570 -0.84890 -0.77589 -0.74764 -0.71679 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59378 -0.56138 -0.54488 Alpha occ. eigenvalues -- -0.54017 -0.53153 -0.51864 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48167 -0.45780 -0.44366 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40144 -0.38043 -0.34389 -0.31287 Alpha virt. eigenvalues -- -0.03882 -0.01311 0.02284 0.03064 0.04071 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13862 0.14010 0.15603 Alpha virt. eigenvalues -- 0.16548 0.17960 0.18552 0.18987 0.20315 Alpha virt. eigenvalues -- 0.20571 0.20985 0.21091 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23444 0.27924 0.28865 Alpha virt. eigenvalues -- 0.29454 0.29988 0.33109 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16878 -1.10167 -1.08059 -1.01847 -0.99246 1 1 C 1S 0.00691 0.28447 -0.16333 0.35607 0.19439 2 1PX -0.00475 -0.10053 0.04688 -0.03783 -0.05230 3 1PY -0.00079 -0.01981 0.01451 -0.06046 0.13277 4 1PZ 0.00206 0.05059 -0.02432 0.01930 0.02720 5 2 C 1S 0.01234 0.31330 -0.14634 0.12591 0.39186 6 1PX -0.00714 -0.03506 -0.00814 0.14045 -0.02515 7 1PY -0.00487 -0.10194 0.05333 -0.09075 0.00510 8 1PZ 0.00258 0.01684 0.00183 -0.06991 0.01301 9 3 C 1S 0.04703 0.38661 -0.09390 -0.29608 0.27763 10 1PX -0.02075 0.01402 -0.05363 0.17129 0.05054 11 1PY -0.01160 -0.05880 0.02785 -0.02849 0.20611 12 1PZ 0.00198 -0.02343 0.01594 -0.07353 -0.03545 13 4 C 1S 0.06749 0.38693 -0.10614 -0.27101 -0.31970 14 1PX -0.02936 0.04236 -0.05027 0.15116 0.04398 15 1PY 0.00787 0.04431 0.00587 -0.07182 0.19091 16 1PZ -0.00164 -0.03434 0.01763 -0.06430 -0.00616 17 5 C 1S 0.02044 0.31354 -0.15230 0.15298 -0.36894 18 1PX -0.01011 0.00937 -0.02577 0.16210 0.04611 19 1PY 0.00878 0.11232 -0.04611 0.01500 -0.01340 20 1PZ 0.00328 -0.00474 0.01079 -0.07971 -0.02223 21 6 C 1S 0.00815 0.29039 -0.16784 0.37552 -0.14900 22 1PX -0.00531 -0.08266 0.03732 -0.01593 0.09563 23 1PY 0.00230 0.06403 -0.03369 0.06209 0.10129 24 1PZ 0.00229 0.04145 -0.01941 0.00853 -0.04707 25 7 H 1S 0.00115 0.08086 -0.05034 0.13532 0.07821 26 8 H 1S 0.00348 0.09743 -0.04401 0.02721 0.18065 27 9 H 1S 0.00777 0.09561 -0.04691 0.04016 -0.16972 28 10 H 1S 0.00148 0.08376 -0.05252 0.14490 -0.06088 29 11 S 1S 0.62414 -0.03482 0.04122 0.03669 -0.00783 30 1PX -0.15319 0.15560 0.28707 -0.00759 -0.03910 31 1PY 0.12474 0.09544 0.32018 0.08963 0.01911 32 1PZ 0.11731 -0.01014 -0.05797 -0.04706 -0.01496 33 1D 0 -0.05502 0.00332 -0.01131 -0.01131 -0.00327 34 1D+1 -0.02973 0.01635 0.02718 -0.00322 -0.00485 35 1D-1 -0.01121 0.00664 0.01359 0.00004 0.00206 36 1D+2 0.00541 -0.02480 -0.07262 -0.01771 0.00298 37 1D-2 0.07479 -0.00616 0.00817 0.01074 0.00620 38 12 C 1S 0.03904 0.20249 0.00407 -0.35181 0.29798 39 1PX -0.00704 0.05692 -0.03667 -0.04899 0.08991 40 1PY -0.02375 -0.08029 0.00048 0.08846 -0.01661 41 1PZ -0.00396 -0.02787 -0.00587 0.00474 -0.03660 42 13 H 1S 0.03052 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1S 0.83942 28 10 H 1S 0.85872 29 11 S 1S 1.88050 30 1PX 0.80205 31 1PY 0.82772 32 1PZ 0.81823 33 1D 0 0.07274 34 1D+1 0.05377 35 1D-1 0.04778 36 1D+2 0.09634 37 1D-2 0.20280 38 12 C 1S 1.13746 39 1PX 0.96683 40 1PY 1.06769 41 1PZ 0.91765 42 13 H 1S 0.85238 43 14 H 1S 0.85220 44 15 C 1S 1.12852 45 1PX 1.08288 46 1PY 1.17441 47 1PZ 1.15739 48 16 H 1S 0.82330 49 17 H 1S 0.82142 50 18 O 1S 1.88483 51 1PX 1.62247 52 1PY 1.50549 53 1PZ 1.62598 54 19 O 1S 1.87489 55 1PX 1.49509 56 1PY 1.62546 57 1PZ 1.63770 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221046 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069892 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142223 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795669 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259715 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055168 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.852378 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852202 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.543200 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823300 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.821419 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.638768 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.633145 Mulliken charges: 1 1 C -0.221046 2 C -0.069892 3 C -0.142223 4 C 0.204331 5 C -0.259715 6 C -0.055168 7 H 0.154483 8 H 0.143341 9 H 0.160579 10 H 0.141282 11 S 1.198081 12 C -0.089642 13 H 0.147622 14 H 0.147798 15 C -0.543200 16 H 0.176700 17 H 0.178581 18 O -0.638768 19 O -0.633145 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066564 2 C 0.073449 3 C -0.142223 4 C 0.204331 5 C -0.099136 6 C 0.086114 11 S 1.198081 12 C 0.205779 15 C -0.187919 18 O -0.638768 19 O -0.633145 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8198 Y= 0.5560 Z= -0.3814 Tot= 2.8993 N-N= 3.373141973578D+02 E-N=-6.031446980772D+02 KE=-3.430476448525D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168781 -0.903651 2 O -1.101675 -1.079815 3 O -1.080591 -0.893079 4 O -1.018472 -1.014089 5 O -0.992461 -1.003352 6 O -0.905703 -0.908867 7 O -0.848896 -0.859777 8 O -0.775891 -0.777235 9 O -0.747641 -0.660419 10 O -0.716791 -0.679384 11 O -0.636861 -0.621373 12 O -0.613545 -0.579013 13 O -0.593777 -0.609638 14 O -0.561377 -0.453626 15 O -0.544882 -0.420718 16 O -0.540172 -0.425727 17 O -0.531527 -0.525540 18 O -0.518644 -0.427109 19 O -0.513118 -0.530837 20 O -0.496813 -0.469518 21 O -0.481667 -0.445798 22 O -0.457799 -0.442658 23 O -0.443656 -0.332464 24 O -0.436205 -0.436599 25 O -0.427620 -0.277563 26 O -0.401439 -0.384104 27 O -0.380429 -0.366211 28 O -0.343888 -0.288633 29 O -0.312871 -0.335585 30 V -0.038823 -0.289080 31 V -0.013111 -0.177928 32 V 0.022838 -0.163385 33 V 0.030639 -0.239036 34 V 0.040708 -0.195825 35 V 0.088657 -0.205916 36 V 0.100917 -0.068822 37 V 0.138624 -0.214508 38 V 0.140099 -0.210277 39 V 0.156033 -0.225818 40 V 0.165475 -0.197085 41 V 0.179598 -0.216116 42 V 0.185523 -0.207848 43 V 0.189872 -0.214384 44 V 0.203151 -0.217394 45 V 0.205706 -0.238992 46 V 0.209853 -0.244388 47 V 0.210907 -0.256066 48 V 0.212359 -0.238415 49 V 0.219697 -0.221993 50 V 0.221219 -0.212592 51 V 0.222677 -0.224473 52 V 0.234437 -0.256033 53 V 0.279243 -0.063800 54 V 0.288646 -0.119639 55 V 0.294539 -0.095705 56 V 0.299881 -0.102754 57 V 0.331094 -0.035810 Total kinetic energy from orbitals=-3.430476448525D+01 1|1| IMPERIAL COLLEGE-CHWS-283|FTS|RPM6|ZDO|C8H8O2S1|VL915|19-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.3264655202, 2.1131392342,-0.2744839349|C,-1.2404814075,3.0020760012,0.1816387204|C ,-2.5082481931,2.5695315327,0.759271879|C,-2.7924165438,1.1386642557,0 .8032903325|C,-1.7740151888,0.2318440738,0.2784117289|C,-0.6025114348, 0.6926704077,-0.2207144613|H,0.6267919823,2.4316112779,-0.6903056153|H ,-1.0551636874,4.076141052,0.1424039613|H,-1.990969787,-0.8346395334,0 .3234164467|H,0.163741587,0.0139392802,-0.5957216576|S,-5.3076954352,1 .6077674224,-0.5400653354|C,-3.4654854155,3.488221434,1.1023456927|H,- 4.3176937447,3.2683564529,1.7349940542|H,-3.3592495245,4.5427945166,0. 8761986705|C,-4.0210477271,0.6608618123,1.1825526356|H,-4.2631245465,- 0.3932696311,1.1357081772|H,-4.6763900848,1.1914983976,1.8654161252|O, -4.807442125,2.9652442944,-0.3960030595|O,-6.5892631833,1.0856783788,- 0.1882893603||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=6. 236e-009|RMSF=1.788e-005|Dipole=1.1115134,0.2411809,-0.0868377|PG=C01 [X(C8H8O2S1)]||@ SIC AS THE CAWSE OF EWERY THING IS, SIC WILBE THE EFFECT. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 13:57:32 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\TS xylxlene TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3264655202,2.1131392342,-0.2744839349 C,0,-1.2404814075,3.0020760012,0.1816387204 C,0,-2.5082481931,2.5695315327,0.759271879 C,0,-2.7924165438,1.1386642557,0.8032903325 C,0,-1.7740151888,0.2318440738,0.2784117289 C,0,-0.6025114348,0.6926704077,-0.2207144613 H,0,0.6267919823,2.4316112779,-0.6903056153 H,0,-1.0551636874,4.076141052,0.1424039613 H,0,-1.990969787,-0.8346395334,0.3234164467 H,0,0.163741587,0.0139392802,-0.5957216576 S,0,-5.3076954352,1.6077674224,-0.5400653354 C,0,-3.4654854155,3.488221434,1.1023456927 H,0,-4.3176937447,3.2683564529,1.7349940542 H,0,-3.3592495245,4.5427945166,0.8761986705 C,0,-4.0210477271,0.6608618123,1.1825526356 H,0,-4.2631245465,-0.3932696311,1.1357081772 H,0,-4.6763900848,1.1914983976,1.8654161252 O,0,-4.807442125,2.9652442944,-0.3960030595 O,0,-6.5892631833,1.0856783788,-0.1882893603 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3541 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4588 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4595 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.3704 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4612 calculate D2E/DX2 analytically ! ! R9 R(4,15) 1.3717 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(11,18) 1.4539 calculate D2E/DX2 analytically ! ! R14 R(11,19) 1.4278 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0838 calculate D2E/DX2 analytically ! ! R17 R(12,18) 2.0783 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0826 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0851 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.184 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.8791 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.9368 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6908 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3105 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.9956 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.155 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.4913 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 120.9097 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5107 calculate D2E/DX2 analytically ! ! A11 A(3,4,15) 121.6159 calculate D2E/DX2 analytically ! ! A12 A(5,4,15) 120.4919 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6114 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.9993 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3796 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8244 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.644 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.5316 calculate D2E/DX2 analytically ! ! A19 A(18,11,19) 128.7428 calculate D2E/DX2 analytically ! ! A20 A(3,12,13) 124.0098 calculate D2E/DX2 analytically ! ! A21 A(3,12,14) 122.1144 calculate D2E/DX2 analytically ! ! A22 A(3,12,18) 95.8455 calculate D2E/DX2 analytically ! ! A23 A(13,12,14) 113.3438 calculate D2E/DX2 analytically ! ! A24 A(13,12,18) 82.0727 calculate D2E/DX2 analytically ! ! A25 A(14,12,18) 99.0742 calculate D2E/DX2 analytically ! ! A26 A(4,15,16) 121.8355 calculate D2E/DX2 analytically ! ! A27 A(4,15,17) 122.9986 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 111.6148 calculate D2E/DX2 analytically ! ! A29 A(11,18,12) 121.9082 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1688 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.4888 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.9473 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.3951 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2656 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.7801 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.6228 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.3315 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.6694 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) -174.0917 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 178.9611 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,12) 6.5388 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.7764 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,15) -172.1639 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) 173.1656 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,15) 0.2253 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,13) -165.2472 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,14) 5.8238 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,18) 110.3863 calculate D2E/DX2 analytically ! ! D20 D(4,3,12,13) 22.5411 calculate D2E/DX2 analytically ! ! D21 D(4,3,12,14) -166.3879 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,18) -61.8254 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.5931 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) 179.4744 calculate D2E/DX2 analytically ! ! D25 D(15,4,5,6) 173.6167 calculate D2E/DX2 analytically ! ! D26 D(15,4,5,9) -7.502 calculate D2E/DX2 analytically ! ! D27 D(3,4,15,16) 174.6695 calculate D2E/DX2 analytically ! ! D28 D(3,4,15,17) -28.3789 calculate D2E/DX2 analytically ! ! D29 D(5,4,15,16) 1.9369 calculate D2E/DX2 analytically ! ! D30 D(5,4,15,17) 158.8886 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1497 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 178.8977 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.9822 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.0652 calculate D2E/DX2 analytically ! ! D35 D(19,11,18,12) 104.2653 calculate D2E/DX2 analytically ! ! D36 D(3,12,18,11) 56.6524 calculate D2E/DX2 analytically ! ! D37 D(13,12,18,11) -66.95 calculate D2E/DX2 analytically ! ! D38 D(14,12,18,11) -179.4635 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.326466 2.113139 -0.274484 2 6 0 -1.240481 3.002076 0.181639 3 6 0 -2.508248 2.569532 0.759272 4 6 0 -2.792417 1.138664 0.803290 5 6 0 -1.774015 0.231844 0.278412 6 6 0 -0.602511 0.692670 -0.220714 7 1 0 0.626792 2.431611 -0.690306 8 1 0 -1.055164 4.076141 0.142404 9 1 0 -1.990970 -0.834640 0.323416 10 1 0 0.163742 0.013939 -0.595722 11 16 0 -5.307695 1.607767 -0.540065 12 6 0 -3.465485 3.488221 1.102346 13 1 0 -4.317694 3.268356 1.734994 14 1 0 -3.359250 4.542795 0.876199 15 6 0 -4.021048 0.660862 1.182553 16 1 0 -4.263125 -0.393270 1.135708 17 1 0 -4.676390 1.191498 1.865416 18 8 0 -4.807442 2.965244 -0.396003 19 8 0 -6.589263 1.085678 -0.188289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354135 0.000000 3 C 2.457055 1.458762 0.000000 4 C 2.862187 2.503449 1.459476 0.000000 5 C 2.437286 2.822801 2.497020 1.461151 0.000000 6 C 1.448042 2.429454 2.848651 2.458288 1.354219 7 H 1.087673 2.138323 3.456700 3.948864 3.397244 8 H 2.134988 1.090641 2.182167 3.476146 3.913293 9 H 3.437653 3.911997 3.470724 2.183237 1.089258 10 H 2.179481 3.391916 3.937841 3.458484 2.136935 11 S 5.013839 4.359723 3.232673 2.889860 3.879429 12 C 3.693231 2.456559 1.370399 2.462291 3.760842 13 H 4.615456 3.457319 2.171286 2.780311 4.220467 14 H 4.052786 2.710241 2.152125 3.451770 4.631912 15 C 4.228712 3.770234 2.471993 1.371740 2.459813 16 H 4.875245 4.644889 3.464027 2.149489 2.705807 17 H 4.934616 4.233056 2.797029 2.163391 3.444314 18 O 4.562894 3.613618 2.603371 2.972377 4.138598 19 O 6.347105 5.693759 4.444590 3.924549 4.912581 6 7 8 9 10 6 C 0.000000 7 H 2.180738 0.000000 8 H 3.432874 2.495367 0.000000 9 H 2.134613 4.306821 5.002426 0.000000 10 H 1.090161 2.463432 4.304886 2.491522 0.000000 11 S 4.803972 5.993282 4.964137 4.208518 5.699124 12 C 4.214524 4.590943 2.660223 4.633363 5.303335 13 H 4.925600 5.570472 3.719269 4.923492 6.008888 14 H 4.860687 4.774888 2.462729 5.576249 5.923559 15 C 3.695478 5.314656 4.641391 2.663805 4.592737 16 H 4.052066 5.935113 5.590465 2.453021 4.770829 17 H 4.604048 6.016090 4.939961 3.700605 5.556142 18 O 4.782966 5.468298 3.950135 4.784266 5.784700 19 O 5.999725 7.357650 6.299086 5.009368 6.849650 11 12 13 14 15 11 S 0.000000 12 C 3.102799 0.000000 13 H 2.985558 1.083902 0.000000 14 H 3.796924 1.083768 1.811170 0.000000 15 C 2.349363 2.882541 2.681831 3.949839 0.000000 16 H 2.811315 3.962741 3.710745 5.024845 1.082584 17 H 2.521541 2.706197 2.111637 3.734246 1.085058 18 O 1.453874 2.078317 2.207460 2.490868 2.901798 19 O 1.427844 4.146799 3.690953 4.849513 2.942007 16 17 18 19 16 H 0.000000 17 H 1.792973 0.000000 18 O 3.731225 2.877041 0.000000 19 O 3.057970 2.808556 2.598230 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 3.010588 0.271447 -0.592690 2 6 0 2.130630 1.197294 -0.143065 3 6 0 0.885333 0.815553 0.513820 4 6 0 0.584445 -0.606404 0.646392 5 6 0 1.565242 -1.555345 0.124368 6 6 0 2.718403 -1.139746 -0.451311 7 1 0 3.947717 0.552696 -1.067789 8 1 0 2.328244 2.264788 -0.247481 9 1 0 1.336397 -2.614469 0.235581 10 1 0 3.457332 -1.849134 -0.824408 11 16 0 -1.983897 -0.168539 -0.603881 12 6 0 -0.042636 1.765884 0.851068 13 1 0 -0.867471 1.592830 1.532642 14 1 0 0.067066 2.805397 0.564831 15 6 0 -0.631557 -1.044316 1.106001 16 1 0 -0.889587 -2.095509 1.126080 17 1 0 -1.247416 -0.468466 1.788985 18 8 0 -1.459439 1.186558 -0.554796 19 8 0 -3.254639 -0.651273 -0.166935 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0110600 0.6908925 0.5919742 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.689185916503 0.512960225538 -1.120022119202 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 4.026307607180 2.262558252488 -0.270352761215 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 1.673037676099 1.541171827256 0.970978499703 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.104441629276 -1.145937201457 1.221504537253 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 2.957878925837 -2.939176622167 0.235021235735 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.137037207751 -2.153807093937 -0.852853547684 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 7.460103859195 1.044444467100 -2.017829484387 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 4.399743564974 4.279829852125 -0.467671073862 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.525423867310 -4.940630809003 0.445182980049 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 6.533411545199 -3.494356772253 -1.557904908152 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 S11 Shell 11 SPD 6 bf 29 - 37 -3.749021552109 -0.318491653740 -1.141169312199 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 -0.080571109140 3.337037766433 1.608285090559 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 H13 Shell 13 S 6 bf 42 - 42 -1.639283401156 3.010013067386 2.896273255830 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 43 - 43 0.126737270946 5.301431986881 1.067375429326 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 C15 Shell 15 SP 6 bf 44 - 47 -1.193470161035 -1.973471363482 2.090039504330 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 H16 Shell 16 S 6 bf 48 - 48 -1.681075473478 -3.959937807375 2.127983540335 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 H17 Shell 17 S 6 bf 49 - 49 -2.357273800648 -0.885272679955 3.380691547785 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 O18 Shell 18 SP 6 bf 50 - 53 -2.757940117893 2.242268938989 -1.048412233365 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -6.150375976284 -1.230727637627 -0.315462132711 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3141973578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\method 3\TS xylxlene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.372777758065E-02 A.U. after 2 cycles NFock= 1 Conv=0.81D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.47D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.97D-04 Max=3.80D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.58D-06 Max=2.20D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.78D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.17D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.55D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.88D-09 Max=3.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.11 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 -- -1.16878 -1.10167 -1.08059 -1.01847 -0.99246 Alpha occ. eigenvalues -- -0.90570 -0.84890 -0.77589 -0.74764 -0.71679 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59378 -0.56138 -0.54488 Alpha occ. eigenvalues -- -0.54017 -0.53153 -0.51864 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48167 -0.45780 -0.44366 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40144 -0.38043 -0.34389 -0.31287 Alpha virt. eigenvalues -- -0.03882 -0.01311 0.02284 0.03064 0.04071 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13862 0.14010 0.15603 Alpha virt. eigenvalues -- 0.16548 0.17960 0.18552 0.18987 0.20315 Alpha virt. eigenvalues -- 0.20571 0.20985 0.21091 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23444 0.27924 0.28865 Alpha virt. eigenvalues -- 0.29454 0.29988 0.33109 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16878 -1.10167 -1.08059 -1.01847 -0.99246 1 1 C 1S 0.00691 0.28447 -0.16333 0.35607 0.19439 2 1PX -0.00475 -0.10053 0.04688 -0.03783 -0.05230 3 1PY -0.00079 -0.01981 0.01451 -0.06046 0.13277 4 1PZ 0.00206 0.05059 -0.02432 0.01930 0.02720 5 2 C 1S 0.01234 0.31330 -0.14634 0.12591 0.39186 6 1PX -0.00714 -0.03506 -0.00814 0.14045 -0.02515 7 1PY -0.00487 -0.10194 0.05333 -0.09075 0.00510 8 1PZ 0.00258 0.01684 0.00183 -0.06991 0.01301 9 3 C 1S 0.04703 0.38661 -0.09390 -0.29608 0.27763 10 1PX -0.02075 0.01402 -0.05363 0.17129 0.05054 11 1PY -0.01160 -0.05880 0.02785 -0.02849 0.20611 12 1PZ 0.00198 -0.02343 0.01594 -0.07353 -0.03545 13 4 C 1S 0.06749 0.38693 -0.10614 -0.27101 -0.31970 14 1PX -0.02936 0.04236 -0.05027 0.15116 0.04398 15 1PY 0.00787 0.04431 0.00587 -0.07182 0.19091 16 1PZ -0.00164 -0.03434 0.01763 -0.06430 -0.00616 17 5 C 1S 0.02044 0.31354 -0.15230 0.15298 -0.36894 18 1PX -0.01011 0.00937 -0.02577 0.16210 0.04611 19 1PY 0.00878 0.11232 -0.04611 0.01500 -0.01340 20 1PZ 0.00328 -0.00474 0.01079 -0.07971 -0.02223 21 6 C 1S 0.00815 0.29039 -0.16784 0.37552 -0.14900 22 1PX -0.00531 -0.08266 0.03732 -0.01593 0.09563 23 1PY 0.00230 0.06403 -0.03369 0.06209 0.10129 24 1PZ 0.00229 0.04145 -0.01941 0.00853 -0.04707 25 7 H 1S 0.00115 0.08086 -0.05034 0.13532 0.07821 26 8 H 1S 0.00348 0.09743 -0.04401 0.02721 0.18065 27 9 H 1S 0.00777 0.09561 -0.04691 0.04016 -0.16972 28 10 H 1S 0.00148 0.08376 -0.05252 0.14490 -0.06088 29 11 S 1S 0.62414 -0.03482 0.04122 0.03669 -0.00783 30 1PX -0.15319 0.15560 0.28707 -0.00759 -0.03910 31 1PY 0.12474 0.09544 0.32018 0.08963 0.01911 32 1PZ 0.11731 -0.01014 -0.05797 -0.04706 -0.01496 33 1D 0 -0.05502 0.00332 -0.01131 -0.01131 -0.00327 34 1D+1 -0.02973 0.01635 0.02718 -0.00322 -0.00485 35 1D-1 -0.01121 0.00664 0.01359 0.00004 0.00206 36 1D+2 0.00541 -0.02480 -0.07262 -0.01771 0.00298 37 1D-2 0.07479 -0.00616 0.00817 0.01074 0.00620 38 12 C 1S 0.03904 0.20249 0.00407 -0.35181 0.29798 39 1PX -0.00704 0.05692 -0.03667 -0.04899 0.08991 40 1PY -0.02375 -0.08029 0.00048 0.08846 -0.01661 41 1PZ -0.00396 -0.02787 -0.00587 0.00474 -0.03660 42 13 H 1S 0.03052 0.07831 0.01712 -0.15471 0.09027 43 14 H 1S 0.00920 0.06774 0.00086 -0.12337 0.14052 44 15 C 1S 0.09246 0.17715 -0.02954 -0.29969 -0.30791 45 1PX -0.01507 0.09346 -0.01915 -0.07321 -0.10419 46 1PY 0.02790 0.04497 0.00925 -0.06396 0.01432 47 1PZ -0.02721 -0.03527 0.00462 0.01841 0.03993 48 16 H 1S 0.03372 0.05445 -0.01888 -0.10075 -0.13832 49 17 H 1S 0.05521 0.06382 -0.00569 -0.13612 -0.09485 50 18 O 1S 0.40302 0.17232 0.59205 0.15118 0.03326 51 1PX -0.10521 0.01912 -0.04837 -0.06485 0.01662 52 1PY -0.21449 -0.04580 -0.17581 -0.05210 0.01444 53 1PZ 0.01645 0.01603 -0.00718 -0.04657 0.01549 54 19 O 1S 0.47650 -0.24413 -0.49701 -0.03418 0.04955 55 1PX 0.23616 -0.07413 -0.13654 -0.01025 0.00386 56 1PY 0.11711 -0.02570 -0.02515 0.01213 0.00986 57 1PZ -0.06845 0.03248 0.05110 -0.00950 -0.00914 6 7 8 9 10 O O O O O Eigenvalues -- -0.90570 -0.84890 -0.77589 -0.74764 -0.71679 1 1 C 1S -0.25357 0.30958 0.09794 -0.16774 0.18873 2 1PX 0.03502 0.12680 0.06206 -0.05793 0.07500 3 1PY -0.20856 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0.08735 0.17030 -0.11654 0.12762 24 1PZ 0.04253 -0.09415 -0.07201 -0.00373 0.02525 25 7 H 1S -0.12198 0.19835 0.04968 -0.12428 0.15278 26 8 H 1S -0.12272 -0.06713 -0.24895 0.04952 -0.06184 27 9 H 1S 0.11192 -0.08053 -0.25493 -0.02154 0.06554 28 10 H 1S 0.15547 0.17763 0.05640 0.11264 -0.16628 29 11 S 1S -0.03705 0.01418 0.00786 0.41395 0.31696 30 1PX -0.04395 0.04526 -0.00500 0.07473 0.00701 31 1PY 0.01865 -0.04683 0.01634 -0.03757 -0.00536 32 1PZ -0.01788 0.06675 -0.02188 0.00013 -0.04347 33 1D 0 -0.00343 0.01118 -0.00360 0.00861 -0.00013 34 1D+1 -0.00512 0.00717 -0.00103 0.00661 0.00163 35 1D-1 0.00400 0.00233 0.00041 -0.00335 0.00608 36 1D+2 0.00528 0.00476 0.00185 -0.00831 0.00242 37 1D-2 0.00601 -0.00886 0.00419 -0.00765 -0.00220 38 12 C 1S 0.37812 0.26308 -0.15401 -0.11658 0.20960 39 1PX 0.01660 -0.09876 0.03084 0.14303 -0.11441 40 1PY 0.00048 0.04044 -0.18317 -0.06422 0.09305 41 1PZ -0.00081 0.05374 0.00329 -0.01977 0.09774 42 13 H 1S 0.16095 0.18877 -0.07482 -0.11672 0.17106 43 14 H 1S 0.17358 0.12870 -0.17569 -0.08351 0.13066 44 15 C 1S -0.32731 0.32703 -0.16775 0.10091 -0.24092 45 1PX -0.03946 -0.09172 0.07840 -0.16430 0.11449 46 1PY 0.00041 0.01061 0.15470 0.00911 0.03068 47 1PZ 0.01144 0.05289 -0.03182 0.01551 -0.11701 48 16 H 1S -0.14470 0.15779 -0.17710 0.06741 -0.15041 49 17 H 1S -0.12882 0.21031 -0.07594 0.10793 -0.17717 50 18 O 1S 0.05036 -0.04616 -0.03657 -0.41146 -0.30350 51 1PX 0.03115 0.04673 -0.00918 -0.08618 -0.05596 52 1PY 0.03591 0.02003 -0.03579 -0.24655 -0.16211 53 1PZ 0.03215 0.06659 -0.02035 -0.03944 0.01671 54 19 O 1S 0.06756 -0.04548 0.00991 -0.41218 -0.29639 55 1PX -0.00663 0.01565 -0.00524 0.19173 0.15641 56 1PY 0.00847 -0.01252 0.00730 0.05163 0.06851 57 1PZ -0.00958 0.02529 -0.01153 -0.04649 -0.07761 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61354 -0.59378 -0.56138 -0.54488 1 1 C 1S 0.04178 -0.02305 -0.19245 -0.01163 -0.01728 2 1PX 0.32492 -0.00206 -0.13990 0.00311 0.14034 3 1PY 0.04218 0.31662 -0.03664 -0.02929 0.02776 4 1PZ -0.16623 0.00453 0.07113 -0.09390 -0.02217 5 2 C 1S 0.00207 0.07564 0.17457 0.00561 0.01404 6 1PX -0.00483 0.25135 0.03364 -0.08466 -0.05735 7 1PY 0.27968 0.06217 0.22366 0.04702 0.00842 8 1PZ 0.00083 -0.12398 -0.01619 -0.08615 0.08599 9 3 C 1S 0.09592 -0.01551 -0.21246 -0.01719 0.06739 10 1PX -0.11832 -0.18839 0.11584 -0.07658 0.14018 11 1PY 0.14143 -0.20246 -0.13180 -0.00388 -0.14858 12 1PZ 0.05571 0.10827 -0.04899 -0.23941 0.02304 13 4 C 1S 0.10300 -0.02729 0.21069 0.00374 0.03517 14 1PX -0.15024 -0.07594 -0.14925 -0.06054 0.17241 15 1PY -0.07309 0.27014 -0.03602 -0.01872 0.08688 16 1PZ 0.06409 0.05652 0.06084 -0.23577 0.05437 17 5 C 1S 0.00742 0.07972 -0.17718 -0.00425 0.00148 18 1PX -0.12534 0.20464 0.06606 -0.09727 -0.06563 19 1PY -0.25003 -0.18310 0.20865 0.02390 -0.07535 20 1PZ 0.05737 -0.09885 -0.03367 -0.08245 0.11023 21 6 C 1S 0.03275 -0.03113 0.18268 0.00429 -0.02839 22 1PX 0.27518 -0.12695 0.10986 0.00979 0.16890 23 1PY -0.18979 -0.27666 -0.12768 0.00359 -0.10029 24 1PZ -0.14165 0.06491 -0.05646 -0.09745 -0.02897 25 7 H 1S 0.25651 0.03848 -0.20751 0.01933 0.09036 26 8 H 1S 0.17836 0.10814 0.25037 0.03112 0.00019 27 9 H 1S 0.17868 0.11337 -0.24419 -0.01023 0.07219 28 10 H 1S 0.25368 0.03105 0.21553 0.02964 0.12416 29 11 S 1S 0.00368 -0.03346 0.02008 0.07721 -0.01231 30 1PX -0.01569 0.05023 -0.02913 0.20652 -0.31400 31 1PY 0.03568 0.00326 0.01833 -0.30770 -0.12413 32 1PZ -0.10654 0.12518 -0.02459 0.27412 0.02493 33 1D 0 -0.01296 0.00984 -0.00222 0.01958 0.00902 34 1D+1 -0.00110 0.00386 0.00299 -0.01032 -0.02041 35 1D-1 -0.00621 0.01343 0.00594 0.00229 -0.00238 36 1D+2 -0.00129 0.00340 0.00629 0.03303 0.04819 37 1D-2 0.00733 0.00049 -0.00742 0.03787 -0.02838 38 12 C 1S -0.05908 -0.05718 0.02336 -0.05251 -0.03545 39 1PX 0.23430 -0.18036 -0.20852 -0.08207 -0.13002 40 1PY -0.11895 -0.26770 0.27730 -0.01618 0.03438 41 1PZ -0.09850 0.13139 0.07998 -0.24742 0.06098 42 13 H 1S -0.18790 0.15692 0.12322 -0.08707 0.08498 43 14 H 1S -0.06889 -0.22911 0.17249 0.00523 -0.01015 44 15 C 1S -0.07087 -0.06157 -0.02578 -0.06336 -0.01151 45 1PX 0.25884 -0.06933 0.28165 -0.06746 -0.09023 46 1PY 0.00753 0.30604 0.17541 -0.00298 -0.04041 47 1PZ -0.12406 0.06818 -0.11836 -0.26245 0.15563 48 16 H 1S -0.07753 -0.20243 -0.17720 -0.01976 0.04166 49 17 H 1S -0.18734 0.13680 -0.10473 -0.11320 0.08589 50 18 O 1S -0.01704 -0.02835 -0.01986 0.12495 0.22152 51 1PX -0.02632 0.05000 -0.03852 0.42040 -0.07937 52 1PY -0.04985 -0.03372 0.02342 0.08947 0.47049 53 1PZ -0.11503 0.14711 0.01698 0.27923 0.06434 54 19 O 1S 0.03593 0.03202 -0.02078 -0.06337 -0.31552 55 1PX -0.04657 -0.01043 0.00240 0.27848 0.38465 56 1PY 0.00605 -0.00704 0.03691 -0.20123 0.17799 57 1PZ -0.05939 0.09079 -0.04090 0.17429 -0.19045 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53153 -0.51864 -0.51312 -0.49681 1 1 C 1S -0.02295 -0.03169 0.03749 0.05236 0.02147 2 1PX 0.17143 0.28859 -0.16323 0.09471 0.01668 3 1PY -0.10709 -0.03477 -0.10596 0.05651 -0.30634 4 1PZ -0.05834 -0.13630 0.06915 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0.03704 0.10530 25 7 H 1S 0.09397 0.19811 -0.12670 0.12684 -0.08617 26 8 H 1S 0.04869 0.29749 -0.00173 -0.11611 0.09900 27 9 H 1S 0.05580 -0.28771 -0.01045 0.08352 0.13056 28 10 H 1S 0.10237 -0.16880 -0.14377 -0.08191 -0.11736 29 11 S 1S -0.08469 -0.01275 -0.09968 -0.00932 0.04060 30 1PX 0.06132 -0.02723 -0.21423 -0.00927 0.10208 31 1PY 0.22129 -0.00734 0.14126 0.03298 -0.15827 32 1PZ 0.34427 0.01208 0.26343 0.04864 -0.03981 33 1D 0 0.02516 0.00338 0.01997 0.01323 -0.00743 34 1D+1 -0.00735 -0.00588 -0.02284 -0.00835 0.00141 35 1D-1 0.03562 -0.00643 0.02985 -0.00832 -0.01530 36 1D+2 -0.04121 0.00033 0.02527 0.00630 -0.00611 37 1D-2 -0.03929 -0.00124 -0.06341 -0.01582 0.05729 38 12 C 1S -0.02896 -0.02076 -0.01279 -0.02967 -0.03296 39 1PX -0.12091 0.11889 0.16019 0.17509 -0.02608 40 1PY 0.07137 -0.04015 -0.19309 0.42924 -0.11959 41 1PZ 0.10518 -0.05695 -0.09992 -0.26487 0.13904 42 13 H 1S 0.11010 -0.09510 -0.11420 -0.27041 0.09161 43 14 H 1S 0.00442 -0.01016 -0.11640 0.35508 -0.13485 44 15 C 1S -0.04921 0.01755 0.00554 0.03639 -0.03578 45 1PX -0.14354 -0.15040 0.23123 -0.02181 0.04194 46 1PY 0.00283 0.00562 0.08250 0.42897 0.35452 47 1PZ 0.06662 0.12155 -0.08433 0.12034 0.14575 48 16 H 1S -0.00234 0.02400 -0.09950 -0.26726 -0.26861 49 17 H 1S 0.08163 0.12162 -0.09429 0.22155 0.17202 50 18 O 1S -0.16475 0.02511 0.01460 -0.00362 0.05780 51 1PX -0.19874 -0.01103 -0.20878 -0.02405 0.17617 52 1PY -0.20175 0.03686 0.17322 0.03486 -0.02626 53 1PZ 0.33138 -0.03097 0.28038 -0.05444 -0.05886 54 19 O 1S 0.08889 -0.02420 -0.14028 -0.00533 0.01099 55 1PX -0.13390 0.03728 0.13282 0.00429 0.10340 56 1PY 0.13650 0.01133 0.36554 0.06465 -0.26199 57 1PZ 0.40506 0.00880 0.15466 0.07280 -0.04508 21 22 23 24 25 O O O O O Eigenvalues -- -0.48167 -0.45780 -0.44366 -0.43621 -0.42762 1 1 C 1S -0.00073 0.02941 0.00122 0.01654 -0.00456 2 1PX 0.11192 0.29579 -0.13488 -0.05930 0.06689 3 1PY 0.17383 -0.04838 -0.01364 -0.28561 0.03164 4 1PZ 0.30556 -0.09927 -0.15145 0.10397 -0.00098 5 2 C 1S 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0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.633145 Mulliken charges: 1 1 C -0.221046 2 C -0.069892 3 C -0.142223 4 C 0.204331 5 C -0.259715 6 C -0.055168 7 H 0.154483 8 H 0.143341 9 H 0.160579 10 H 0.141282 11 S 1.198081 12 C -0.089642 13 H 0.147622 14 H 0.147798 15 C -0.543200 16 H 0.176700 17 H 0.178581 18 O -0.638768 19 O -0.633145 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066564 2 C 0.073450 3 C -0.142223 4 C 0.204331 5 C -0.099136 6 C 0.086114 11 S 1.198081 12 C 0.205779 15 C -0.187919 18 O -0.638768 19 O -0.633145 APT charges: 1 1 C -0.438649 2 C 0.038875 3 C -0.429456 4 C 0.488400 5 C -0.407592 6 C 0.118333 7 H 0.200983 8 H 0.161278 9 H 0.183911 10 H 0.172907 11 S 1.399559 12 C 0.038416 13 H 0.129478 14 H 0.185859 15 C -0.885088 16 H 0.227772 17 H 0.186815 18 O -0.536216 19 O -0.835603 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.237666 2 C 0.200152 3 C -0.429456 4 C 0.488400 5 C -0.223681 6 C 0.291240 11 S 1.399559 12 C 0.353754 15 C -0.470501 18 O -0.536216 19 O -0.835603 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8198 Y= 0.5560 Z= -0.3814 Tot= 2.8993 N-N= 3.373141973578D+02 E-N=-6.031446980670D+02 KE=-3.430476448626D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168781 -0.903651 2 O -1.101675 -1.079815 3 O -1.080591 -0.893079 4 O -1.018472 -1.014089 5 O -0.992461 -1.003352 6 O -0.905703 -0.908867 7 O -0.848896 -0.859777 8 O -0.775891 -0.777235 9 O -0.747641 -0.660419 10 O -0.716791 -0.679384 11 O -0.636861 -0.621373 12 O -0.613545 -0.579013 13 O -0.593777 -0.609638 14 O -0.561377 -0.453626 15 O -0.544882 -0.420718 16 O -0.540172 -0.425727 17 O -0.531527 -0.525540 18 O -0.518644 -0.427109 19 O -0.513118 -0.530837 20 O -0.496813 -0.469518 21 O -0.481667 -0.445798 22 O -0.457799 -0.442658 23 O -0.443656 -0.332464 24 O -0.436205 -0.436599 25 O -0.427620 -0.277563 26 O -0.401439 -0.384104 27 O -0.380429 -0.366211 28 O -0.343888 -0.288633 29 O -0.312871 -0.335585 30 V -0.038823 -0.289080 31 V -0.013111 -0.177928 32 V 0.022838 -0.163385 33 V 0.030639 -0.239036 34 V 0.040708 -0.195825 35 V 0.088657 -0.205916 36 V 0.100917 -0.068822 37 V 0.138624 -0.214508 38 V 0.140099 -0.210277 39 V 0.156033 -0.225818 40 V 0.165475 -0.197085 41 V 0.179598 -0.216116 42 V 0.185523 -0.207848 43 V 0.189872 -0.214384 44 V 0.203151 -0.217394 45 V 0.205706 -0.238992 46 V 0.209853 -0.244388 47 V 0.210907 -0.256066 48 V 0.212359 -0.238415 49 V 0.219697 -0.221993 50 V 0.221219 -0.212592 51 V 0.222677 -0.224473 52 V 0.234437 -0.256033 53 V 0.279243 -0.063800 54 V 0.288646 -0.119639 55 V 0.294539 -0.095705 56 V 0.299881 -0.102754 57 V 0.331094 -0.035810 Total kinetic energy from orbitals=-3.430476448626D+01 Exact polarizability: 159.885 11.128 117.266 -17.507 0.062 47.174 Approx polarizability: 127.182 14.936 106.581 -18.862 -1.844 37.912 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 --- -350.2575 -3.3092 -2.7099 -1.5614 0.0183 0.1889 Low frequencies --- 0.3526 66.0190 95.8908 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.1725715 37.4998470 41.3098109 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 -- -350.2575 66.0189 95.8907 Red. masses -- 7.2471 7.5122 5.8535 Frc consts -- 0.5238 0.0193 0.0317 IR Inten -- 33.2650 3.0385 0.9182 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.16 0.06 0.21 0.11 -0.02 0.03 2 6 0.05 0.01 -0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 3 6 0.02 0.06 0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 4 6 0.00 -0.02 0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 5 6 0.02 -0.02 -0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 6 6 -0.01 -0.02 -0.01 0.11 0.05 0.03 0.22 -0.02 0.22 7 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 8 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 9 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 10 1 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 11 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 12 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 13 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 14 1 0.39 0.14 0.48 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 15 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 16 1 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.06 -0.07 -0.18 17 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 18 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.17 19 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.05 -0.03 4 5 6 A A A Frequencies -- 107.6297 158.2437 218.1654 Red. masses -- 4.9947 13.1518 5.5449 Frc consts -- 0.0341 0.1940 0.1555 IR Inten -- 3.9428 6.9522 38.5815 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.07 0.16 0.09 0.05 -0.04 -0.03 -0.02 -0.10 2 6 0.17 -0.01 0.11 0.11 0.04 0.02 0.06 0.03 -0.03 3 6 0.06 0.06 -0.06 0.11 0.03 0.01 0.09 0.09 0.07 4 6 -0.03 0.08 -0.08 0.10 0.04 0.05 -0.05 0.10 -0.06 5 6 -0.13 0.02 -0.16 0.07 0.05 -0.03 -0.03 0.05 0.09 6 6 -0.04 -0.05 -0.04 0.05 0.05 -0.08 -0.02 -0.01 0.06 7 1 0.24 -0.12 0.33 0.08 0.04 -0.04 -0.08 -0.08 -0.25 8 1 0.29 -0.02 0.22 0.12 0.04 0.06 0.09 0.02 -0.07 9 1 -0.27 0.04 -0.32 0.07 0.05 -0.05 -0.03 0.06 0.21 10 1 -0.11 -0.09 -0.08 0.00 0.05 -0.16 -0.01 -0.05 0.16 11 16 -0.03 -0.01 0.06 -0.11 -0.14 0.18 -0.01 -0.13 -0.06 12 6 0.07 0.10 -0.12 0.08 0.03 -0.05 0.18 0.11 0.22 13 1 0.06 0.16 -0.12 0.11 0.06 0.00 0.12 0.06 0.13 14 1 0.11 0.09 -0.17 0.04 0.01 -0.13 0.22 0.13 0.33 15 6 -0.03 0.14 -0.02 0.11 0.04 0.13 -0.18 0.13 -0.32 16 1 -0.07 0.15 0.02 0.16 0.04 0.20 -0.18 0.13 -0.37 17 1 0.06 0.17 0.05 0.17 0.08 0.15 -0.15 0.08 -0.22 18 8 -0.16 0.04 0.10 0.12 -0.23 0.12 0.04 -0.13 0.09 19 8 0.03 -0.25 -0.04 -0.47 0.23 -0.49 -0.04 0.00 0.08 7 8 9 A A A Frequencies -- 239.1510 291.7872 303.9140 Red. masses -- 3.7017 10.5179 10.9419 Frc consts -- 0.1247 0.5276 0.5954 IR Inten -- 8.2513 42.0884 109.7240 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.12 -0.05 0.02 -0.06 -0.04 -0.02 -0.04 2 6 0.12 -0.01 0.19 -0.03 0.00 0.01 0.01 -0.03 0.07 3 6 0.08 -0.01 0.12 -0.01 -0.02 0.06 -0.04 -0.01 0.02 4 6 0.09 0.00 0.13 -0.05 -0.02 -0.06 -0.01 -0.03 -0.03 5 6 0.12 0.00 0.18 0.00 0.00 0.01 0.04 -0.02 0.05 6 6 -0.04 -0.01 -0.15 0.03 0.01 0.06 0.01 -0.02 -0.01 7 1 -0.10 0.00 -0.25 -0.12 0.03 -0.18 -0.08 0.00 -0.11 8 1 0.24 -0.01 0.42 -0.07 0.00 -0.03 0.05 -0.03 0.16 9 1 0.22 0.00 0.38 0.04 0.00 0.05 0.10 -0.03 0.16 10 1 -0.13 -0.01 -0.33 0.10 0.02 0.19 0.02 -0.02 0.00 11 16 -0.08 0.04 -0.04 -0.08 0.16 0.30 0.25 -0.13 0.20 12 6 -0.03 -0.02 -0.14 0.07 0.05 0.06 0.05 0.07 -0.01 13 1 -0.06 0.05 -0.14 -0.05 0.10 -0.09 -0.14 0.13 -0.24 14 1 -0.06 -0.05 -0.28 0.23 0.06 0.18 0.19 0.07 0.04 15 6 0.00 0.00 -0.08 -0.09 -0.06 -0.19 -0.05 -0.12 -0.18 16 1 0.00 0.00 -0.16 -0.11 -0.08 -0.44 0.03 -0.15 -0.34 17 1 -0.06 -0.04 -0.11 -0.02 -0.23 0.03 -0.02 -0.30 0.02 18 8 -0.05 0.03 -0.01 0.26 0.00 -0.39 -0.47 0.19 -0.20 19 8 -0.02 -0.06 0.03 0.00 -0.31 -0.11 -0.01 0.23 -0.09 10 11 12 A A A Frequencies -- 347.9405 419.5987 436.4643 Red. masses -- 2.7371 2.6530 2.5806 Frc consts -- 0.1952 0.2752 0.2897 IR Inten -- 15.5150 4.4287 8.3311 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.03 0.03 -0.10 0.08 0.07 0.05 0.12 2 6 -0.04 -0.01 0.00 0.04 0.01 -0.08 -0.06 0.01 -0.05 3 6 -0.06 0.02 0.02 0.00 0.15 -0.06 -0.08 -0.07 -0.15 4 6 -0.05 0.01 0.04 0.06 0.15 0.03 -0.03 -0.07 0.01 5 6 -0.03 0.03 0.00 -0.03 0.04 0.07 0.08 -0.02 0.13 6 6 -0.03 0.01 0.01 -0.07 -0.09 -0.06 -0.08 0.05 -0.15 7 1 -0.01 0.01 0.05 0.14 -0.16 0.24 0.24 0.07 0.47 8 1 -0.05 -0.01 -0.03 0.13 -0.02 -0.16 -0.08 0.02 0.02 9 1 -0.04 0.03 -0.03 -0.12 0.06 0.14 0.23 -0.04 0.29 10 1 -0.04 0.00 0.00 -0.20 -0.14 -0.22 -0.21 0.07 -0.48 11 16 0.00 0.01 -0.02 0.00 0.01 0.01 0.01 0.00 0.01 12 6 0.10 0.21 -0.11 -0.13 -0.01 0.09 0.09 0.02 0.03 13 1 0.06 0.48 -0.10 -0.04 -0.28 0.13 0.11 0.08 0.06 14 1 0.29 0.14 -0.30 -0.36 0.04 0.22 0.20 0.02 0.09 15 6 0.03 -0.24 -0.01 0.11 -0.08 -0.06 -0.08 0.03 -0.02 16 1 0.21 -0.29 -0.20 0.34 -0.14 -0.22 -0.13 0.04 0.13 17 1 -0.14 -0.46 0.00 -0.06 -0.31 -0.04 -0.08 0.16 -0.11 18 8 0.05 -0.04 0.09 0.01 0.00 -0.03 0.02 -0.01 0.00 19 8 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 448.1482 489.3370 558.2005 Red. masses -- 2.8230 4.8026 6.7806 Frc consts -- 0.3340 0.6776 1.2448 IR Inten -- 7.6082 0.5153 1.3795 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.08 0.17 0.08 -0.11 -0.24 0.08 0.12 2 6 -0.07 -0.02 -0.14 0.18 0.06 -0.07 0.03 0.35 -0.02 3 6 0.10 -0.03 0.19 0.15 -0.07 -0.10 0.16 -0.02 -0.06 4 6 0.09 -0.02 0.22 -0.18 0.02 0.08 0.15 -0.05 -0.05 5 6 -0.02 0.02 -0.06 -0.13 0.14 0.06 -0.12 -0.33 0.05 6 6 0.00 0.02 -0.02 -0.12 0.16 0.08 -0.25 0.04 0.13 7 1 0.08 0.03 0.12 0.18 -0.08 -0.14 -0.18 -0.17 0.07 8 1 -0.30 -0.01 -0.52 0.11 0.08 0.03 0.01 0.33 -0.05 9 1 -0.16 0.01 -0.39 -0.03 0.11 0.03 -0.13 -0.31 0.00 10 1 -0.11 0.02 -0.24 -0.18 0.03 0.17 -0.10 0.22 0.05 11 16 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 12 6 0.03 -0.03 -0.02 0.08 -0.20 -0.04 0.12 -0.08 -0.09 13 1 0.07 0.08 0.05 0.15 -0.41 0.00 0.14 -0.10 -0.08 14 1 -0.05 -0.09 -0.29 -0.11 -0.16 0.07 0.07 -0.09 -0.12 15 6 -0.05 0.04 -0.06 -0.14 -0.15 0.09 0.15 0.00 -0.09 16 1 -0.14 0.05 -0.26 0.03 -0.20 -0.05 0.13 0.00 -0.11 17 1 -0.05 -0.02 -0.01 -0.28 -0.36 0.13 0.15 0.01 -0.10 18 8 -0.04 0.02 -0.04 -0.02 0.02 -0.01 0.00 -0.01 0.01 19 8 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 16 17 18 A A A Frequencies -- 707.3096 712.5930 747.4085 Red. masses -- 1.4002 1.7587 1.1261 Frc consts -- 0.4127 0.5262 0.3706 IR Inten -- 21.3792 0.5614 7.5269 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 -0.01 0.00 -0.03 0.01 0.00 0.01 2 6 -0.01 0.00 0.01 0.02 0.00 0.03 0.01 0.00 0.01 3 6 -0.05 -0.01 -0.10 -0.07 0.00 -0.14 0.02 0.01 0.05 4 6 0.04 -0.01 0.09 0.08 -0.01 0.17 -0.03 0.00 -0.05 5 6 -0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 6 6 0.02 0.00 0.02 0.03 0.00 0.05 0.00 0.00 0.01 7 1 0.03 0.01 0.08 -0.10 0.01 -0.21 -0.05 -0.01 -0.10 8 1 0.17 0.00 0.37 0.05 0.00 0.10 -0.05 0.00 -0.10 9 1 -0.04 -0.01 -0.11 -0.23 -0.01 -0.50 -0.04 0.01 -0.08 10 1 0.09 0.01 0.14 -0.05 0.01 -0.12 -0.05 0.00 -0.09 11 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 12 6 0.03 0.02 0.07 -0.01 0.01 -0.02 0.00 0.00 0.01 13 1 0.41 0.08 0.52 -0.20 -0.09 -0.26 0.13 0.04 0.18 14 1 -0.31 -0.08 -0.43 0.22 0.11 0.44 -0.15 -0.05 -0.24 15 6 -0.01 0.01 -0.01 -0.02 0.01 -0.05 0.00 -0.04 -0.04 16 1 -0.05 0.02 -0.14 0.10 -0.02 0.15 0.29 -0.09 0.62 17 1 -0.01 -0.03 0.02 -0.23 0.07 -0.29 -0.29 0.19 -0.47 18 8 -0.01 0.00 -0.03 0.01 -0.01 0.02 0.00 0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.8027 822.3580 855.4748 Red. masses -- 1.2847 5.2418 2.8862 Frc consts -- 0.5013 2.0886 1.2445 IR Inten -- 51.9189 5.3482 28.0095 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.07 0.29 0.09 -0.12 0.05 0.01 -0.02 2 6 0.03 0.02 0.06 0.03 -0.22 0.01 0.11 0.10 -0.05 3 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 -0.01 0.13 0.02 4 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 -0.07 -0.11 0.04 5 6 0.04 0.01 0.05 -0.09 -0.19 0.06 0.06 -0.14 -0.04 6 6 0.04 -0.02 0.03 -0.21 0.22 0.12 0.04 -0.04 -0.02 7 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 0.08 -0.11 -0.05 8 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 0.18 0.08 -0.14 9 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 0.17 -0.16 -0.04 10 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 0.13 0.05 -0.04 11 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 12 6 0.02 0.01 0.01 -0.11 0.10 0.07 -0.07 0.12 0.01 13 1 0.15 -0.02 0.17 -0.09 0.25 0.12 -0.13 -0.14 -0.11 14 1 -0.10 -0.01 -0.08 -0.08 0.06 -0.07 -0.50 0.14 -0.02 15 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 -0.11 -0.09 0.04 16 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 -0.56 0.04 -0.05 17 1 0.15 -0.08 0.24 0.34 0.16 0.01 -0.10 0.18 -0.15 18 8 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.12 0.02 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.04 -0.02 22 23 24 A A A Frequencies -- 893.6085 897.8662 945.4490 Red. masses -- 4.3694 1.6129 1.5388 Frc consts -- 2.0557 0.7661 0.8104 IR Inten -- 83.5405 17.5870 6.3139 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.07 -0.04 0.00 -0.06 -0.04 -0.02 0.00 2 6 0.06 0.09 -0.07 -0.04 0.00 -0.07 -0.03 -0.04 0.05 3 6 0.04 0.06 0.06 0.03 0.00 0.06 0.02 0.00 -0.01 4 6 -0.02 -0.05 0.00 -0.04 0.01 -0.08 0.03 -0.02 0.02 5 6 0.06 -0.12 0.03 0.04 0.04 0.11 -0.02 0.10 0.03 6 6 0.04 -0.01 0.00 0.03 0.00 0.07 -0.03 0.02 -0.01 7 1 0.21 -0.10 0.26 0.16 -0.01 0.32 -0.01 0.03 0.11 8 1 0.25 0.07 0.11 0.22 0.00 0.42 -0.10 -0.03 -0.12 9 1 -0.04 -0.13 -0.34 -0.31 0.04 -0.53 -0.08 0.09 -0.02 10 1 0.07 0.06 -0.09 -0.20 -0.03 -0.33 -0.02 -0.06 0.18 11 16 0.01 -0.09 -0.05 0.00 0.02 0.01 0.00 -0.01 0.00 12 6 -0.06 0.10 0.02 0.00 -0.03 0.00 0.06 0.04 -0.06 13 1 0.05 0.10 0.16 -0.08 0.04 -0.08 0.17 -0.37 0.02 14 1 0.06 0.17 0.29 0.03 -0.06 -0.10 -0.23 0.12 0.20 15 6 -0.10 -0.07 0.04 0.02 -0.01 0.00 0.05 -0.11 -0.05 16 1 -0.03 -0.08 0.35 -0.10 0.02 -0.02 -0.42 0.05 0.18 17 1 0.14 -0.12 0.31 0.15 0.07 0.05 0.46 0.40 -0.05 18 8 0.10 0.28 -0.03 -0.02 -0.05 0.01 0.01 0.02 0.00 19 8 -0.19 -0.09 0.06 0.04 0.02 -0.01 -0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 955.6105 962.5779 985.6915 Red. masses -- 1.5444 1.5122 1.6817 Frc consts -- 0.8310 0.8255 0.9627 IR Inten -- 3.0066 1.4768 3.7715 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.05 0.02 0.00 0.07 0.06 0.00 0.12 2 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 -0.04 -0.01 -0.07 3 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 0.01 0.00 0.02 4 6 0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 5 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 0.05 -0.01 0.09 6 6 0.00 -0.02 0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 7 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 -0.23 0.02 -0.43 8 1 0.21 0.06 0.16 0.23 -0.03 0.55 0.13 -0.01 0.28 9 1 0.04 0.08 0.23 0.20 -0.02 0.32 -0.18 -0.01 -0.38 10 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 0.30 0.01 0.57 11 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 13 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 14 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 15 6 0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 0.01 0.00 16 1 -0.30 0.03 0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 17 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 18 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 19 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1040.6127 1057.9648 1106.3452 Red. masses -- 1.3830 1.2667 1.7932 Frc consts -- 0.8824 0.8353 1.2932 IR Inten -- 122.6540 19.7533 4.0106 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.00 0.00 0.10 0.13 -0.05 2 6 -0.01 -0.01 0.01 0.01 0.02 -0.01 -0.01 0.06 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.04 -0.02 -0.03 0.01 4 6 -0.02 0.00 -0.04 0.00 0.00 -0.01 -0.01 0.04 0.01 5 6 0.01 0.01 0.02 0.00 0.00 0.00 -0.03 -0.06 0.01 6 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.04 -0.16 -0.02 7 1 -0.01 0.02 0.00 0.01 -0.04 -0.02 0.04 0.34 -0.02 8 1 -0.04 -0.01 -0.01 0.03 0.01 0.02 -0.49 0.18 0.27 9 1 -0.07 0.02 -0.07 -0.01 0.00 0.01 -0.53 0.07 0.28 10 1 -0.01 -0.02 0.03 0.00 -0.01 0.00 -0.07 -0.29 0.03 11 16 0.03 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 12 6 0.01 -0.02 0.01 -0.08 -0.01 -0.09 0.01 0.01 -0.01 13 1 -0.08 -0.02 -0.10 0.43 0.16 0.56 0.02 -0.05 -0.01 14 1 -0.06 -0.04 -0.11 0.38 0.10 0.47 -0.05 0.02 0.02 15 6 0.08 -0.01 0.09 0.02 -0.01 0.03 0.00 -0.02 -0.01 16 1 -0.31 0.08 -0.54 -0.11 0.02 -0.13 -0.05 0.00 0.05 17 1 -0.43 0.20 -0.55 -0.11 0.06 -0.15 0.06 0.02 0.02 18 8 0.03 0.05 0.01 -0.02 -0.03 -0.02 0.00 0.00 0.00 19 8 -0.07 -0.03 0.02 0.04 0.02 -0.01 -0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1166.9118 1178.6557 1194.4485 Red. masses -- 1.3696 11.6138 1.0587 Frc consts -- 1.0988 9.5061 0.8900 IR Inten -- 11.9182 266.5843 1.8095 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.01 0.00 -0.04 0.00 -0.01 0.01 0.01 3 6 0.05 0.06 -0.04 0.00 0.04 0.02 0.03 0.03 -0.01 4 6 -0.02 0.08 0.02 -0.01 0.02 0.01 0.01 -0.04 -0.01 5 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 6 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.13 0.53 0.07 -0.05 0.21 0.02 -0.14 0.63 0.08 8 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 0.27 -0.05 -0.14 9 1 -0.29 0.02 0.15 -0.11 0.02 0.06 0.24 -0.08 -0.12 10 1 0.34 0.45 -0.17 0.13 0.19 -0.07 -0.36 -0.48 0.18 11 16 -0.01 -0.01 0.00 0.30 0.25 -0.07 0.00 0.00 0.00 12 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 -0.01 0.00 0.00 13 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 0.04 0.01 14 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 0.03 -0.01 -0.01 15 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 16 1 -0.18 0.01 0.07 -0.03 0.01 0.26 0.02 -0.01 0.00 17 1 0.04 0.05 -0.01 0.11 -0.12 0.20 -0.03 -0.03 0.01 18 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 19 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1271.4398 1301.9293 1322.6072 Red. masses -- 1.3235 1.1476 1.2030 Frc consts -- 1.2605 1.1461 1.2399 IR Inten -- 1.0058 27.0994 23.0039 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 -0.01 -0.06 0.01 2 6 0.00 -0.03 0.00 0.03 0.03 -0.02 0.04 0.00 -0.02 3 6 0.06 0.07 -0.04 -0.03 -0.04 0.02 0.04 -0.03 -0.02 4 6 -0.04 0.10 0.03 -0.05 -0.03 0.02 0.03 -0.06 -0.02 5 6 -0.01 -0.03 0.00 -0.03 0.02 0.01 -0.02 0.04 0.01 6 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 -0.02 0.02 0.01 7 1 -0.03 0.08 0.02 -0.02 0.16 0.01 -0.08 0.23 0.04 8 1 -0.57 0.11 0.29 0.12 0.00 -0.06 -0.21 0.05 0.11 9 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 -0.07 0.05 0.04 10 1 0.05 0.05 -0.03 0.13 0.15 -0.06 0.08 0.14 -0.04 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 13 1 -0.01 0.08 0.01 -0.01 0.09 0.01 -0.12 0.61 -0.01 14 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 -0.52 0.14 0.33 15 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 0.02 0.02 0.00 16 1 -0.05 -0.01 0.00 0.57 -0.16 -0.36 -0.10 0.04 0.07 17 1 0.11 0.13 -0.01 0.33 0.51 -0.10 -0.11 -0.16 0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.6415 1382.1887 1447.9940 Red. masses -- 1.9035 1.9539 6.5216 Frc consts -- 2.0733 2.1994 8.0564 IR Inten -- 7.2142 14.4204 16.8049 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.01 0.04 0.14 -0.02 0.07 0.18 -0.03 2 6 -0.10 -0.06 0.05 -0.05 0.02 0.03 -0.22 -0.06 0.12 3 6 0.08 0.06 -0.05 -0.07 -0.07 0.03 0.25 0.28 -0.12 4 6 -0.04 0.09 0.03 -0.04 0.09 0.02 0.11 -0.35 -0.06 5 6 0.08 -0.09 -0.04 -0.06 0.01 0.03 -0.18 0.15 0.09 6 6 0.04 0.07 -0.02 -0.01 -0.14 0.01 0.00 -0.19 0.00 7 1 0.08 -0.42 -0.04 0.09 -0.15 -0.05 0.15 -0.39 -0.08 8 1 0.13 -0.09 -0.06 0.48 -0.10 -0.25 0.02 -0.05 -0.02 9 1 -0.21 0.01 0.11 0.45 -0.13 -0.22 0.07 0.02 -0.04 10 1 -0.28 -0.36 0.14 0.14 0.09 -0.07 0.29 0.25 -0.14 11 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 0.04 -0.07 -0.01 0.06 -0.05 -0.03 -0.05 -0.01 0.02 13 1 -0.06 0.45 -0.02 0.01 0.20 -0.02 -0.02 0.12 0.02 14 1 -0.27 0.03 0.20 -0.29 0.03 0.17 0.22 -0.02 -0.09 15 6 -0.06 -0.04 0.02 0.08 0.02 -0.04 -0.05 0.02 0.03 16 1 0.11 -0.08 -0.09 -0.24 0.10 0.15 0.22 -0.09 -0.10 17 1 0.13 0.23 -0.02 -0.04 -0.17 0.03 -0.06 -0.04 0.00 18 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1573.2379 1651.4990 1659.0985 Red. masses -- 8.3472 9.6267 9.8544 Frc consts -- 12.1726 15.4698 15.9818 IR Inten -- 140.2768 98.0707 17.9733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 -0.20 0.37 0.10 2 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 0.25 -0.26 -0.13 3 6 -0.24 0.39 0.09 -0.37 0.26 0.15 0.06 -0.09 -0.02 4 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 0.21 0.05 -0.09 5 6 0.17 0.03 -0.08 -0.03 0.02 0.01 0.32 0.13 -0.16 6 6 -0.10 -0.04 0.05 -0.05 0.00 0.02 -0.35 -0.24 0.17 7 1 -0.07 0.08 0.03 0.06 0.09 -0.03 -0.17 0.10 0.09 8 1 -0.22 0.01 0.09 -0.07 0.08 0.02 0.01 -0.18 0.00 9 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 0.09 0.16 -0.03 10 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 -0.19 0.03 0.10 11 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 -0.08 0.08 0.03 13 1 0.22 0.06 0.04 0.19 0.07 -0.08 -0.06 -0.02 0.03 14 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 0.05 -0.02 15 6 0.20 0.14 -0.14 -0.32 -0.12 0.14 -0.18 -0.06 0.08 16 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 -0.09 -0.03 17 1 0.15 -0.18 0.13 -0.15 0.14 0.05 -0.10 0.07 0.04 18 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1734.4115 2707.8144 2709.9779 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0398 4.7357 4.7333 IR Inten -- 48.5875 34.7861 63.6311 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.09 0.25 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 8 1 0.11 0.14 -0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 9 1 -0.04 0.18 0.02 0.00 -0.01 0.00 0.01 0.05 -0.01 10 1 0.02 0.27 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.02 0.01 -0.05 -0.05 0.05 -0.01 -0.01 0.01 13 1 -0.01 0.01 -0.01 0.59 0.08 -0.49 0.08 0.01 -0.07 14 1 0.01 0.02 0.00 0.03 0.59 -0.14 0.00 0.09 -0.02 15 6 0.02 0.01 -0.01 0.00 -0.01 -0.01 -0.03 0.07 0.04 16 1 0.00 0.02 0.00 0.02 0.08 0.00 -0.16 -0.52 0.03 17 1 0.02 0.01 0.01 -0.07 0.06 0.07 0.49 -0.40 -0.53 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2743.8952 2746.8367 2756.4896 Red. masses -- 1.0704 1.0698 1.0721 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.6709 50.1769 72.2077 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 2 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 6 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 7 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 8 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 9 1 0.08 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 10 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 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 0.01 0.00 13 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 14 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 16 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 17 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.2828 2765.5685 2776.0435 Red. masses -- 1.0567 1.0746 1.0549 Frc consts -- 4.7469 4.8422 4.7896 IR Inten -- 225.2349 209.0465 111.9922 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.05 -0.01 0.03 0.01 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 6 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.01 0.00 7 1 -0.19 -0.06 0.10 0.65 0.19 -0.33 -0.11 -0.03 0.05 8 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 -0.01 -0.08 0.01 9 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 0.04 0.16 -0.02 10 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 -0.08 0.08 0.04 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 -0.05 -0.01 0.01 -0.02 0.00 -0.01 0.01 0.00 13 1 -0.44 -0.10 0.36 -0.13 -0.03 0.11 0.10 0.02 -0.09 14 1 0.07 0.69 -0.19 0.02 0.22 -0.06 -0.02 -0.17 0.05 15 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.04 -0.04 0.03 16 1 0.03 0.11 0.00 0.06 0.23 0.00 0.19 0.76 -0.01 17 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 0.29 -0.28 -0.33 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.407922612.188273048.68219 X 0.99981 -0.00227 -0.01922 Y 0.00237 0.99998 0.00496 Z 0.01921 -0.00501 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09652 0.03316 0.02841 Rotational constants (GHZ): 2.01106 0.69089 0.59197 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.8 (Joules/Mol) 82.76811 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.99 137.97 154.85 227.68 313.89 (Kelvin) 344.08 419.82 437.26 500.61 603.71 627.97 644.78 704.05 803.13 1017.66 1025.26 1075.35 1170.88 1183.19 1230.84 1285.70 1291.83 1360.29 1374.91 1384.93 1418.19 1497.21 1522.17 1591.78 1678.92 1695.82 1718.54 1829.32 1873.18 1902.93 1956.22 1988.66 2083.34 2263.54 2376.14 2387.07 2495.43 3895.94 3899.05 3947.85 3952.08 3965.97 3972.87 3979.03 3994.10 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142128 Thermal correction to Enthalpy= 0.143073 Thermal correction to Gibbs Free Energy= 0.095801 Sum of electronic and zero-point Energies= 0.128172 Sum of electronic and thermal Energies= 0.138401 Sum of electronic and thermal Enthalpies= 0.139345 Sum of electronic and thermal Free Energies= 0.092073 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.187 38.225 99.492 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.409 32.264 27.879 Vibration 1 0.597 1.970 4.269 Vibration 2 0.603 1.952 3.536 Vibration 3 0.606 1.943 3.311 Vibration 4 0.621 1.893 2.571 Vibration 5 0.646 1.813 1.974 Vibration 6 0.657 1.781 1.809 Vibration 7 0.687 1.689 1.464 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.176 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.860458D-44 -44.065270 -101.464034 Total V=0 0.401886D+17 16.604103 38.232360 Vib (Bot) 0.105031D-57 -57.978684 -133.500853 Vib (Bot) 1 0.312564D+01 0.494938 1.139637 Vib (Bot) 2 0.214189D+01 0.330797 0.761689 Vib (Bot) 3 0.190388D+01 0.279639 0.643893 Vib (Bot) 4 0.127824D+01 0.106614 0.245488 Vib (Bot) 5 0.907363D+00 -0.042219 -0.097212 Vib (Bot) 6 0.820221D+00 -0.086069 -0.198182 Vib (Bot) 7 0.654746D+00 -0.183927 -0.423508 Vib (Bot) 8 0.624373D+00 -0.204556 -0.471007 Vib (Bot) 9 0.530969D+00 -0.274931 -0.633051 Vib (Bot) 10 0.418598D+00 -0.378203 -0.870844 Vib (Bot) 11 0.397184D+00 -0.401008 -0.923356 Vib (Bot) 12 0.383232D+00 -0.416538 -0.959115 Vib (Bot) 13 0.339034D+00 -0.469757 -1.081655 Vib (Bot) 14 0.278923D+00 -0.554516 -1.276821 Vib (V=0) 0.490557D+03 2.690689 6.195541 Vib (V=0) 1 0.366537D+01 0.564118 1.298930 Vib (V=0) 2 0.269948D+01 0.431280 0.993058 Vib (V=0) 3 0.246844D+01 0.392422 0.903586 Vib (V=0) 4 0.187256D+01 0.272435 0.627304 Vib (V=0) 5 0.153601D+01 0.186393 0.429186 Vib (V=0) 6 0.146060D+01 0.164533 0.378851 Vib (V=0) 7 0.132383D+01 0.121832 0.280527 Vib (V=0) 8 0.129990D+01 0.113910 0.262288 Vib (V=0) 9 0.122933D+01 0.089670 0.206473 Vib (V=0) 10 0.115209D+01 0.061487 0.141580 Vib (V=0) 11 0.113856D+01 0.056355 0.129762 Vib (V=0) 12 0.112997D+01 0.053068 0.122194 Vib (V=0) 13 0.110411D+01 0.043011 0.099036 Vib (V=0) 14 0.107254D+01 0.030412 0.070026 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956973D+06 5.980900 13.771530 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007879 -0.000007533 -0.000004941 2 6 -0.000011160 0.000009018 -0.000013587 3 6 0.000046946 -0.000027701 0.000006016 4 6 0.000026701 0.000009440 -0.000011478 5 6 -0.000008082 -0.000005347 0.000008341 6 6 0.000012258 0.000005412 0.000000613 7 1 -0.000000429 0.000000563 -0.000000330 8 1 0.000002842 0.000000079 0.000003451 9 1 0.000001220 -0.000000861 -0.000000140 10 1 -0.000000278 -0.000000846 -0.000000675 11 16 -0.000018271 0.000043025 -0.000049121 12 6 0.000001137 0.000028964 0.000034284 13 1 -0.000007240 0.000007687 0.000001852 14 1 0.000001476 0.000004434 0.000004914 15 6 0.000013776 -0.000002894 0.000029494 16 1 -0.000008897 -0.000003763 -0.000002927 17 1 -0.000001711 -0.000003422 0.000018065 18 8 -0.000038017 -0.000053933 -0.000016561 19 8 -0.000020151 -0.000002321 -0.000007270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053933 RMS 0.000017879 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000233609 RMS 0.000036823 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 --- -0.04870 0.00554 0.00715 0.00865 0.01094 Eigenvalues --- 0.01713 0.01972 0.02249 0.02277 0.02337 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04256 Eigenvalues --- 0.04715 0.06361 0.07156 0.08031 0.08478 Eigenvalues --- 0.10303 0.10759 0.10943 0.11130 0.11242 Eigenvalues --- 0.11375 0.14277 0.14803 0.14989 0.16466 Eigenvalues --- 0.20307 0.24752 0.26097 0.26240 0.26410 Eigenvalues --- 0.26902 0.27407 0.27554 0.27987 0.28044 Eigenvalues --- 0.31151 0.40345 0.41650 0.43526 0.45654 Eigenvalues --- 0.49736 0.64057 0.64546 0.67300 0.71113 Eigenvalues --- 0.96942 Eigenvectors required to have negative eigenvalues: R17 D28 D30 D20 R13 1 -0.74618 -0.32318 -0.27520 0.21078 0.16716 D17 A19 R9 R6 R7 1 0.16670 -0.15380 0.12829 -0.11328 0.11236 Angle between quadratic step and forces= 89.57 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040013 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55894 0.00001 0.00000 0.00007 0.00007 2.55901 R2 2.73640 0.00000 0.00000 -0.00007 -0.00007 2.73633 R3 2.05540 0.00000 0.00000 -0.00001 -0.00001 2.05540 R4 2.75666 0.00001 0.00000 -0.00009 -0.00009 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75801 0.00000 0.00000 -0.00016 -0.00016 2.75785 R7 2.58968 0.00007 0.00000 0.00025 0.00025 2.58993 R8 2.76117 0.00000 0.00000 -0.00008 -0.00008 2.76110 R9 2.59221 0.00001 0.00000 0.00019 0.00019 2.59240 R10 2.55910 0.00001 0.00000 0.00007 0.00007 2.55917 R11 2.05840 0.00000 0.00000 -0.00001 -0.00001 2.05839 R12 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.74742 -0.00002 0.00000 0.00010 0.00010 2.74753 R14 2.69823 0.00002 0.00000 0.00004 0.00004 2.69828 R15 2.04828 0.00001 0.00000 0.00003 0.00003 2.04830 R16 2.04802 0.00000 0.00000 0.00002 0.00002 2.04805 R17 3.92745 0.00011 0.00000 -0.00143 -0.00143 3.92602 R18 2.04579 0.00001 0.00000 0.00002 0.00002 2.04580 R19 2.05046 0.00001 0.00000 0.00003 0.00003 2.05049 A1 2.09761 0.00000 0.00000 -0.00002 -0.00002 2.09759 A2 2.12719 0.00000 0.00000 -0.00002 -0.00002 2.12717 A3 2.05839 0.00000 0.00000 0.00004 0.00004 2.05843 A4 2.12390 0.00001 0.00000 -0.00004 -0.00004 2.12387 A5 2.11727 0.00000 0.00000 -0.00002 -0.00002 2.11725 A6 2.04196 0.00000 0.00000 0.00006 0.00006 2.04202 A7 2.06219 -0.00001 0.00000 0.00005 0.00005 2.06225 A8 2.10297 -0.00004 0.00000 0.00002 0.00002 2.10299 A9 2.11027 0.00004 0.00000 -0.00011 -0.00011 2.11016 A10 2.05095 0.00000 0.00000 0.00003 0.00003 2.05097 A11 2.12260 0.00000 0.00000 -0.00008 -0.00008 2.12252 A12 2.10298 0.00000 0.00000 0.00005 0.00005 2.10303 A13 2.12252 0.00000 0.00000 -0.00003 -0.00003 2.12249 A14 2.04202 0.00000 0.00000 0.00005 0.00005 2.04207 A15 2.11847 0.00000 0.00000 -0.00002 -0.00002 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05327 0.00000 0.00000 0.00003 0.00003 2.05331 A18 2.12113 0.00000 0.00000 -0.00003 -0.00003 2.12109 A19 2.24699 0.00000 0.00000 -0.00002 -0.00002 2.24697 A20 2.16438 0.00002 0.00000 0.00000 0.00000 2.16438 A21 2.13130 -0.00002 0.00000 -0.00008 -0.00008 2.13122 A22 1.67282 0.00012 0.00000 0.00023 0.00023 1.67305 A23 1.97822 0.00000 0.00000 0.00000 0.00000 1.97823 A24 1.43244 -0.00001 0.00000 0.00045 0.00045 1.43289 A25 1.72917 -0.00009 0.00000 -0.00014 -0.00014 1.72903 A26 2.12643 0.00001 0.00000 -0.00005 -0.00005 2.12638 A27 2.14673 0.00000 0.00000 -0.00009 -0.00009 2.14664 A28 1.94805 -0.00001 0.00000 -0.00007 -0.00007 1.94797 A29 2.12770 0.00023 0.00000 0.00053 0.00053 2.12823 D1 0.02040 0.00000 0.00000 0.00003 0.00003 0.02043 D2 -3.13267 0.00000 0.00000 -0.00013 -0.00013 -3.13280 D3 -3.12322 0.00000 0.00000 0.00003 0.00003 -3.12319 D4 0.00690 0.00000 0.00000 -0.00013 -0.00013 0.00677 D5 0.00464 0.00000 0.00000 0.00021 0.00021 0.00484 D6 -3.13775 0.00000 0.00000 0.00016 0.00016 -3.13759 D7 -3.13501 0.00000 0.00000 0.00020 0.00020 -3.13481 D8 0.00579 0.00000 0.00000 0.00016 0.00016 0.00595 D9 -0.02914 0.00001 0.00000 -0.00040 -0.00040 -0.02953 D10 -3.03847 0.00000 0.00000 -0.00005 -0.00005 -3.03852 D11 3.12346 0.00001 0.00000 -0.00024 -0.00024 3.12322 D12 0.11412 0.00000 0.00000 0.00011 0.00011 0.11423 D13 0.01355 -0.00001 0.00000 0.00052 0.00052 0.01407 D14 -3.00483 -0.00003 0.00000 0.00056 0.00056 -3.00426 D15 3.02231 0.00000 0.00000 0.00018 0.00018 3.02249 D16 0.00393 -0.00002 0.00000 0.00022 0.00022 0.00415 D17 -2.88411 0.00001 0.00000 0.00052 0.00052 -2.88359 D18 0.10165 -0.00004 0.00000 -0.00013 -0.00013 0.10151 D19 1.92661 -0.00007 0.00000 -0.00018 -0.00018 1.92643 D20 0.39342 0.00000 0.00000 0.00087 0.00087 0.39428 D21 -2.90402 -0.00005 0.00000 0.00022 0.00022 -2.90380 D22 -1.07906 -0.00008 0.00000 0.00017 0.00017 -1.07889 D23 0.01035 0.00000 0.00000 -0.00031 -0.00031 0.01004 D24 3.13242 0.00000 0.00000 -0.00031 -0.00031 3.13211 D25 3.03018 0.00002 0.00000 -0.00036 -0.00036 3.02983 D26 -0.13093 0.00002 0.00000 -0.00036 -0.00036 -0.13130 D27 3.04856 0.00000 0.00000 -0.00026 -0.00026 3.04830 D28 -0.49530 0.00000 0.00000 -0.00092 -0.00092 -0.49623 D29 0.03381 -0.00001 0.00000 -0.00022 -0.00022 0.03359 D30 2.77313 -0.00002 0.00000 -0.00088 -0.00088 2.77225 D31 -0.02007 0.00000 0.00000 -0.00006 -0.00006 -0.02013 D32 3.12235 0.00000 0.00000 -0.00002 -0.00002 3.12234 D33 -3.14128 0.00001 0.00000 -0.00005 -0.00005 -3.14134 D34 0.00114 0.00000 0.00000 -0.00001 -0.00001 0.00113 D35 1.81977 0.00003 0.00000 0.00064 0.00064 1.82042 D36 0.98877 0.00001 0.00000 -0.00032 -0.00032 0.98845 D37 -1.16850 0.00001 0.00000 -0.00031 -0.00031 -1.16881 D38 -3.13223 0.00000 0.00000 -0.00038 -0.00038 -3.13261 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001577 0.001800 YES RMS Displacement 0.000400 0.001200 YES Predicted change in Energy=-3.647700D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3541 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4588 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4595 -DE/DX = 0.0 ! ! R7 R(3,12) 1.3704 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.4612 -DE/DX = 0.0 ! ! R9 R(4,15) 1.3717 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0902 -DE/DX = 0.0 ! ! R13 R(11,18) 1.4539 -DE/DX = 0.0 ! ! R14 R(11,19) 1.4278 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0839 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0838 -DE/DX = 0.0 ! ! R17 R(12,18) 2.0783 -DE/DX = 0.0001 ! ! R18 R(15,16) 1.0826 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0851 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.184 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.8791 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.9368 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6908 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3105 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.9956 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.155 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.4913 -DE/DX = 0.0 ! ! A9 A(4,3,12) 120.9097 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5107 -DE/DX = 0.0 ! ! A11 A(3,4,15) 121.6159 -DE/DX = 0.0 ! ! A12 A(5,4,15) 120.4919 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6114 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.9993 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3796 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8244 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.644 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.5316 -DE/DX = 0.0 ! ! A19 A(18,11,19) 128.7428 -DE/DX = 0.0 ! ! A20 A(3,12,13) 124.0098 -DE/DX = 0.0 ! ! A21 A(3,12,14) 122.1144 -DE/DX = 0.0 ! ! A22 A(3,12,18) 95.8455 -DE/DX = 0.0001 ! ! A23 A(13,12,14) 113.3438 -DE/DX = 0.0 ! ! A24 A(13,12,18) 82.0727 -DE/DX = 0.0 ! ! A25 A(14,12,18) 99.0742 -DE/DX = -0.0001 ! ! A26 A(4,15,16) 121.8355 -DE/DX = 0.0 ! ! A27 A(4,15,17) 122.9986 -DE/DX = 0.0 ! ! A28 A(16,15,17) 111.6148 -DE/DX = 0.0 ! ! A29 A(11,18,12) 121.9082 -DE/DX = 0.0002 ! ! D1 D(6,1,2,3) 1.1688 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.4888 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.9473 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.3951 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2656 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7801 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.6228 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.3315 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.6694 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -174.0917 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 178.9611 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) 6.5388 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.7764 -DE/DX = 0.0 ! ! D14 D(2,3,4,15) -172.1639 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 173.1656 -DE/DX = 0.0 ! ! D16 D(12,3,4,15) 0.2253 -DE/DX = 0.0 ! ! D17 D(2,3,12,13) -165.2472 -DE/DX = 0.0 ! ! D18 D(2,3,12,14) 5.8238 -DE/DX = 0.0 ! ! D19 D(2,3,12,18) 110.3863 -DE/DX = -0.0001 ! ! D20 D(4,3,12,13) 22.5411 -DE/DX = 0.0 ! ! D21 D(4,3,12,14) -166.3879 -DE/DX = 0.0 ! ! D22 D(4,3,12,18) -61.8254 -DE/DX = -0.0001 ! ! D23 D(3,4,5,6) 0.5931 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.4744 -DE/DX = 0.0 ! ! D25 D(15,4,5,6) 173.6167 -DE/DX = 0.0 ! ! D26 D(15,4,5,9) -7.502 -DE/DX = 0.0 ! ! D27 D(3,4,15,16) 174.6695 -DE/DX = 0.0 ! ! D28 D(3,4,15,17) -28.3789 -DE/DX = 0.0 ! ! D29 D(5,4,15,16) 1.9369 -DE/DX = 0.0 ! ! D30 D(5,4,15,17) 158.8886 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1497 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 178.8977 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -179.9822 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.0652 -DE/DX = 0.0 ! ! D35 D(19,11,18,12) 104.2653 -DE/DX = 0.0 ! ! D36 D(3,12,18,11) 56.6524 -DE/DX = 0.0 ! ! D37 D(13,12,18,11) -66.95 -DE/DX = 0.0 ! ! D38 D(14,12,18,11) -179.4635 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-283|Freq|RPM6|ZDO|C8H8O2S1|VL915|19-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-0.3264655202,2.1131392342,-0.2744839349|C,-1 .2404814075,3.0020760012,0.1816387204|C,-2.5082481931,2.5695315327,0.7 59271879|C,-2.7924165438,1.1386642557,0.8032903325|C,-1.7740151888,0.2 318440738,0.2784117289|C,-0.6025114348,0.6926704077,-0.2207144613|H,0. 6267919823,2.4316112779,-0.6903056153|H,-1.0551636874,4.076141052,0.14 24039613|H,-1.990969787,-0.8346395334,0.3234164467|H,0.163741587,0.013 9392802,-0.5957216576|S,-5.3076954352,1.6077674224,-0.5400653354|C,-3. 4654854155,3.488221434,1.1023456927|H,-4.3176937447,3.2683564529,1.734 9940542|H,-3.3592495245,4.5427945166,0.8761986705|C,-4.0210477271,0.66 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 13:57:36 2018.