Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14552. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\funky_endo _ts_irc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=1000,calcall) pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=1000,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=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=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=1000,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=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; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=1000,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ----------------- funky_endo_ts_irc ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.12129 -1.59919 1.18551 C 0.67989 -1.55404 0.05234 C 1.56008 -0.37628 -0.17976 C 1.05163 0.91377 0.35997 C -0.20519 0.82139 1.13189 C -0.57173 -0.3765 1.72965 H -0.51497 -2.53975 1.55772 H 0.88486 -2.45311 -0.53171 H -0.62283 1.7618 1.49662 H -1.30568 -0.38882 2.53808 C 1.67589 2.08677 0.17637 H 1.3143 3.02149 0.57689 H 2.59688 2.19454 -0.37593 C 2.73107 -0.51352 -0.81631 H 3.41792 0.30409 -0.98571 H 3.08778 -1.45429 -1.21116 O -0.65237 -0.83819 -1.16855 S -1.39801 0.37225 -0.78885 O -2.75915 0.48616 -0.3666 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path =1000 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121288 -1.599189 1.185509 2 6 0 0.679894 -1.554037 0.052341 3 6 0 1.560080 -0.376277 -0.179755 4 6 0 1.051629 0.913767 0.359973 5 6 0 -0.205194 0.821386 1.131885 6 6 0 -0.571733 -0.376503 1.729654 7 1 0 -0.514969 -2.539751 1.557717 8 1 0 0.884857 -2.453111 -0.531706 9 1 0 -0.622828 1.761804 1.496624 10 1 0 -1.305682 -0.388823 2.538082 11 6 0 1.675887 2.086769 0.176374 12 1 0 1.314300 3.021487 0.576893 13 1 0 2.596882 2.194541 -0.375933 14 6 0 2.731069 -0.513520 -0.816308 15 1 0 3.417915 0.304090 -0.985707 16 1 0 3.087778 -1.454292 -1.211155 17 8 0 -0.652373 -0.838190 -1.168552 18 16 0 -1.398008 0.372245 -0.788851 19 8 0 -2.759151 0.486161 -0.366602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388525 0.000000 3 C 2.487259 1.488528 0.000000 4 C 2.893474 2.514534 1.487966 0.000000 5 C 2.422622 2.755255 2.504194 1.477832 0.000000 6 C 1.412075 2.401361 2.861900 2.485181 1.388026 7 H 1.085440 2.159974 3.464860 3.976884 3.402137 8 H 2.165719 1.091538 2.212021 3.486943 3.831198 9 H 3.412420 3.844196 3.485215 2.194299 1.091714 10 H 2.167309 3.388089 3.949606 3.463786 2.157098 11 C 4.223089 3.776619 2.491352 1.341395 2.460216 12 H 4.876676 4.648983 3.489660 2.135072 2.730810 13 H 4.921274 4.232032 2.778948 2.137697 3.465646 14 C 3.649916 2.458566 1.339870 2.498260 3.768165 15 H 4.567560 3.467988 2.136354 2.789600 4.228322 16 H 4.007879 2.721080 2.135360 3.496005 4.638126 17 O 2.530370 1.943695 2.466988 2.882597 2.871615 18 S 3.068332 2.955646 3.111522 2.759305 2.305159 19 O 3.703519 4.020566 4.408454 3.902922 2.980023 6 7 8 9 10 6 C 0.000000 7 H 2.170812 0.000000 8 H 3.398191 2.516487 0.000000 9 H 2.151574 4.303341 4.914544 0.000000 10 H 1.091966 2.492556 4.299226 2.485180 0.000000 11 C 3.678612 5.302136 4.662362 2.670721 4.538279 12 H 4.053679 5.935959 5.602199 2.487000 4.726604 13 H 4.591719 5.986329 4.955397 3.749702 5.513190 14 C 4.172433 4.503151 2.692863 4.666410 5.250032 15 H 4.873775 5.479417 3.771559 4.961300 5.933767 16 H 4.816846 4.671687 2.512400 5.607489 5.873201 17 O 2.935857 3.216634 2.318754 3.723440 3.790499 18 S 2.754310 3.842637 3.641460 2.784811 3.414122 19 O 3.150123 4.230307 4.684589 3.108497 3.363831 11 12 13 14 15 11 C 0.000000 12 H 1.079286 0.000000 13 H 1.079301 1.799092 0.000000 14 C 2.976631 4.055184 2.746913 0.000000 15 H 2.750098 3.775071 2.149354 1.081175 0.000000 16 H 4.056820 5.135654 3.775256 1.080832 1.803254 17 O 3.973035 4.670277 4.514793 3.417187 4.231487 18 S 3.649669 4.029932 4.410262 4.223104 4.820427 19 O 4.746191 4.889894 5.621898 5.598581 6.210683 16 17 18 19 16 H 0.000000 17 O 3.790795 0.000000 18 S 4.861775 1.471495 0.000000 19 O 6.218135 2.614487 1.429679 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5588306 0.9422616 0.8590049 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.229201103205 -3.022029244723 2.240287338071 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 1.284813459392 -2.936704330371 0.098910155521 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.948123945392 -0.711060480104 -0.339687721017 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 1.987290803400 1.726769379269 0.680250385233 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 -0.387760464111 1.552194589386 2.138952663921 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 -1.080418791133 -0.711487558210 3.268572364650 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 -0.973150376926 -4.799433835722 2.943658522540 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 1.672137396767 -4.635707963569 -1.004778723212 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.176974347893 3.329327059822 2.828209483904 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 -2.467381396638 -0.734768984167 4.796279882807 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 C11 Shell 11 SP 6 bf 29 - 32 3.166967459663 3.943421912596 0.333298556962 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 2.483667056452 5.709782944074 1.090169777979 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 4.907395779420 4.147081477389 -0.710410414314 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 C14 Shell 14 SP 6 bf 35 - 38 5.160972460014 -0.970412163759 -1.542598560084 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 6.458923295482 0.574646819749 -1.862716277268 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 5.835054779149 -2.748213597247 -2.288751254475 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 O17 Shell 17 SP 6 bf 41 - 44 -1.232806306489 -1.583949547323 -2.208243252036 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 S18 Shell 18 SPD 6 bf 45 - 53 -2.641852251583 0.703441104336 -1.490712349653 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 O19 Shell 19 SP 6 bf 54 - 57 -5.214039749278 0.918711146490 -0.692777379768 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 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7636586763 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) = 0.644061734232E-02 A.U. after 20 cycles NFock= 19 Conv=0.96D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.42D-04 Max=5.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.56D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.54D-06 Max=8.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.97D-07 Max=7.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.44D-07 Max=1.41D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.26D-08 Max=3.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.23D-09 Max=5.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99498 Alpha occ. eigenvalues -- -0.90239 -0.85085 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44428 -0.43759 -0.42663 Alpha occ. eigenvalues -- -0.40588 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02437 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99498 1 1 C 1S 0.10119 -0.27314 -0.14404 0.35315 0.16286 2 1PX -0.00171 -0.03621 -0.02180 -0.02675 0.07561 3 1PY 0.04798 -0.09258 -0.04756 0.08847 -0.04912 4 1PZ -0.02353 0.05756 0.00837 0.00741 -0.09756 5 2 C 1S 0.08923 -0.31021 -0.14160 0.10938 0.37106 6 1PX -0.02673 0.01370 -0.03191 -0.12448 0.05113 7 1PY 0.03926 -0.09043 -0.02803 -0.04175 0.01023 8 1PZ 0.01723 -0.04573 -0.04843 0.11695 -0.00384 9 3 C 1S 0.07716 -0.33123 -0.20278 -0.31855 0.28880 10 1PX -0.03658 0.05968 -0.00519 -0.13757 0.07037 11 1PY 0.00482 -0.00397 -0.01201 -0.09004 -0.19269 12 1PZ 0.01453 -0.03318 -0.02214 0.06767 -0.07202 13 4 C 1S 0.09588 -0.31217 -0.20570 -0.29257 -0.33515 14 1PX -0.03571 0.02281 -0.00694 -0.14011 0.05906 15 1PY -0.02633 0.06634 0.01800 -0.06313 -0.17926 16 1PZ 0.00353 -0.00077 -0.00964 0.08623 -0.06571 17 5 C 1S 0.14399 -0.26341 -0.17424 0.14104 -0.34809 18 1PX -0.01456 -0.06249 -0.03114 -0.09304 -0.05649 19 1PY -0.04759 0.08560 0.03550 -0.13508 -0.03348 20 1PZ -0.03498 0.02218 -0.00338 0.08526 0.01380 21 6 C 1S 0.13043 -0.26547 -0.16748 0.38709 -0.13411 22 1PX 0.01133 -0.06619 -0.03451 0.02425 -0.00239 23 1PY 0.01381 0.00090 -0.01111 -0.04452 -0.13033 24 1PZ -0.05632 0.08341 0.03587 -0.05447 0.00739 25 7 H 1S 0.02615 -0.07595 -0.04270 0.13015 0.06583 26 8 H 1S 0.02157 -0.09746 -0.04474 0.02228 0.17205 27 9 H 1S 0.04677 -0.07389 -0.06398 0.03667 -0.16197 28 10 H 1S 0.03842 -0.07348 -0.05425 0.14774 -0.05684 29 11 C 1S 0.02724 -0.13589 -0.11832 -0.31359 -0.33669 30 1PX -0.01405 0.03613 0.02338 0.02106 0.08531 31 1PY -0.01845 0.07562 0.05403 0.10387 0.07292 32 1PZ 0.00298 -0.00848 -0.00911 0.00721 -0.03918 33 12 H 1S 0.00968 -0.04319 -0.04042 -0.10478 -0.14793 34 13 H 1S 0.00721 -0.04804 -0.04421 -0.14005 -0.10424 35 14 C 1S 0.01831 -0.14986 -0.12293 -0.34717 0.30612 36 1PX -0.01550 0.07824 0.04870 0.08865 -0.09073 37 1PY 0.00215 -0.00969 -0.00982 -0.04353 -0.04507 38 1PZ 0.00750 -0.04282 -0.03231 -0.05183 0.03910 39 15 H 1S 0.00557 -0.05135 -0.04643 -0.15120 0.08969 40 16 H 1S 0.00530 -0.04993 -0.04146 -0.11960 0.14043 41 17 O 1S 0.38056 -0.21642 0.61727 -0.07579 0.03557 42 1PX -0.12132 -0.03937 -0.10598 0.01916 0.03749 43 1PY 0.16575 -0.03561 0.17022 -0.03689 -0.03339 44 1PZ 0.08659 -0.05818 0.03304 0.02402 0.02380 45 18 S 1S 0.60943 0.10613 0.10005 -0.04457 -0.02018 46 1PX -0.12717 -0.26907 0.26941 0.00178 -0.05261 47 1PY -0.16401 0.07766 -0.24154 0.01683 -0.02018 48 1PZ 0.06213 0.02625 -0.14691 0.04497 -0.02513 49 1D 0 -0.04556 -0.01298 -0.01206 0.00824 -0.00665 50 1D+1 -0.04299 -0.02580 0.00204 0.00744 -0.00662 51 1D-1 0.02215 -0.00054 0.02336 -0.00652 -0.00421 52 1D+2 0.03781 0.04198 -0.05624 -0.00152 0.00712 53 1D-2 -0.05139 0.00480 -0.04214 0.00733 -0.00320 54 19 O 1S 0.46276 0.40685 -0.38585 -0.02774 0.07629 55 1PX 0.25083 0.14053 -0.09901 -0.01002 0.00909 56 1PY -0.04844 -0.00704 -0.02097 0.00248 -0.00683 57 1PZ -0.07114 -0.05442 0.01866 0.01520 -0.01370 6 7 8 9 10 O O O O O Eigenvalues -- -0.90239 -0.85085 -0.77492 -0.74983 -0.71956 1 1 C 1S -0.25400 0.31616 -0.10320 0.12719 -0.23287 2 1PX -0.10200 -0.13682 0.08781 0.03483 0.00722 3 1PY 0.12105 0.02031 -0.09780 -0.09382 0.15078 4 1PZ 0.15142 0.15803 -0.14991 -0.04467 0.01544 5 2 C 1S -0.33721 -0.19080 0.25699 0.01062 0.12450 6 1PX 0.09978 -0.10035 0.00882 -0.02733 0.19029 7 1PY 0.07616 -0.08594 -0.18243 -0.07821 0.11427 8 1PZ -0.08849 0.09584 -0.09874 0.12709 -0.14073 9 3 C 1S 0.11432 -0.15252 -0.23520 -0.09449 0.19070 10 1PX 0.19112 0.21737 0.07350 0.05183 -0.08650 11 1PY 0.01455 0.05186 -0.27492 -0.00485 -0.16362 12 1PZ -0.09945 -0.09082 -0.11069 -0.01138 -0.00714 13 4 C 1S -0.13668 -0.13256 -0.22259 -0.01158 -0.20530 14 1PX -0.08542 0.19019 -0.12511 -0.08296 0.15200 15 1PY -0.14360 0.18831 0.25547 0.04218 -0.01510 16 1PZ 0.03765 -0.06497 0.12052 0.01202 -0.10748 17 5 C 1S 0.27439 -0.24974 0.27640 0.03127 -0.13710 18 1PX -0.11082 -0.08291 -0.11752 -0.00703 -0.19284 19 1PY -0.09742 -0.06293 0.14259 0.07568 -0.14526 20 1PZ 0.10493 0.08878 0.10149 -0.12670 0.12190 21 6 C 1S 0.29104 0.27478 -0.05392 -0.15729 0.20193 22 1PX -0.03890 -0.05559 -0.02954 0.02268 -0.10864 23 1PY 0.18125 -0.22792 0.22440 -0.04578 0.08962 24 1PZ 0.02162 0.06779 -0.00044 -0.07959 0.08444 25 7 H 1S -0.12286 0.19090 -0.04571 0.08856 -0.18386 26 8 H 1S -0.14889 -0.08232 0.24117 -0.00358 0.06488 27 9 H 1S 0.11842 -0.10621 0.24489 0.03029 -0.06847 28 10 H 1S 0.15104 0.17470 -0.01379 -0.11609 0.17400 29 11 C 1S -0.31824 0.32235 0.18887 -0.03282 0.23913 30 1PX 0.02456 0.07422 -0.01271 -0.03138 0.14360 31 1PY 0.02427 0.04532 0.17894 0.01053 0.16600 32 1PZ -0.00797 -0.03195 0.03874 0.00530 -0.06510 33 12 H 1S -0.14101 0.15070 0.19035 -0.00354 0.15956 34 13 H 1S -0.12578 0.20264 0.08857 -0.02817 0.20767 35 14 C 1S 0.36804 0.26025 0.17630 0.10778 -0.22132 36 1PX -0.01916 0.08249 0.11025 0.07726 -0.20032 37 1PY 0.00186 0.04000 -0.12427 -0.01262 -0.03579 38 1PZ 0.01033 -0.03100 -0.08886 -0.03643 0.08841 39 15 H 1S 0.15701 0.17642 0.08390 0.07624 -0.19597 40 16 H 1S 0.16220 0.12231 0.18649 0.08056 -0.14872 41 17 O 1S -0.03823 0.04949 0.10112 -0.46681 -0.17061 42 1PX -0.03852 -0.07467 0.06049 -0.15654 -0.00898 43 1PY 0.04801 0.00620 -0.09046 0.24140 0.09267 44 1PZ -0.03250 -0.03576 0.01848 0.06534 0.03342 45 18 S 1S 0.03618 -0.02963 -0.05054 0.48303 0.18343 46 1PX 0.03570 -0.03716 -0.00156 0.07595 0.00604 47 1PY 0.00523 -0.05081 0.02049 0.04411 0.00632 48 1PZ 0.02390 -0.05019 0.04850 0.00854 -0.00188 49 1D 0 0.00806 -0.00297 0.00463 0.00743 0.00292 50 1D+1 0.00346 -0.00692 0.00344 0.00859 -0.00190 51 1D-1 0.00463 0.00405 -0.00196 0.00153 -0.00405 52 1D+2 -0.00693 -0.00902 -0.00030 -0.01230 0.00127 53 1D-2 0.00057 -0.00460 0.00454 0.00296 -0.00176 54 19 O 1S -0.07644 0.00482 0.03300 -0.46372 -0.18798 55 1PX 0.00414 -0.01110 -0.01152 0.22391 0.10927 56 1PY 0.00239 -0.01337 0.00989 -0.00800 -0.01129 57 1PZ 0.01257 -0.01125 0.02396 -0.05708 -0.02906 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 1 1 C 1S -0.05227 -0.06465 0.17643 0.04293 0.02840 2 1PX 0.12410 0.04546 0.05931 -0.27178 0.00263 3 1PY 0.30022 -0.15673 -0.19121 -0.01487 0.09603 4 1PZ -0.18081 -0.22295 -0.01430 0.05140 0.02321 5 2 C 1S -0.01958 0.09430 -0.12928 -0.10214 -0.04281 6 1PX -0.13308 -0.20463 -0.04229 -0.13319 -0.05149 7 1PY 0.20430 -0.23610 0.06814 0.13858 -0.00174 8 1PZ 0.13782 -0.01735 0.23070 -0.21452 -0.02404 9 3 C 1S -0.10336 -0.06997 0.18687 0.05009 0.00996 10 1PX -0.12877 0.01803 0.19218 -0.06219 0.10224 11 1PY 0.02646 0.31613 0.04851 0.01719 0.00395 12 1PZ 0.08540 0.01145 -0.01141 -0.18026 -0.00384 13 4 C 1S -0.09974 0.02638 -0.20380 -0.05292 -0.00962 14 1PX -0.05169 0.22609 -0.00346 -0.13469 0.01238 15 1PY -0.13611 -0.09873 -0.15466 -0.00296 -0.00258 16 1PZ 0.01236 -0.17704 0.01707 -0.14160 0.10044 17 5 C 1S -0.02102 0.01754 0.19872 -0.00582 0.02198 18 1PX 0.04028 -0.23070 -0.13738 -0.13707 0.08574 19 1PY -0.28377 -0.08704 0.15112 0.12931 -0.05502 20 1PZ -0.06898 0.11488 0.11239 -0.24800 0.05028 21 6 C 1S -0.03603 0.01097 -0.17092 -0.06877 0.00835 22 1PX 0.21678 -0.13297 0.10667 -0.15184 0.15640 23 1PY 0.05274 0.25663 0.10063 -0.18446 -0.02352 24 1PZ -0.29297 0.01525 -0.11500 -0.09960 -0.09056 25 7 H 1S -0.25814 -0.00508 0.17969 0.10793 -0.03730 26 8 H 1S -0.18365 0.15498 -0.20170 -0.06609 -0.01287 27 9 H 1S -0.18851 0.03485 0.24719 0.05819 -0.03003 28 10 H 1S -0.25732 0.07067 -0.19345 -0.01363 -0.12126 29 11 C 1S 0.09137 -0.04694 0.03382 0.00579 -0.00102 30 1PX 0.17087 0.19045 0.18134 -0.03858 -0.00438 31 1PY 0.19114 -0.22792 0.26180 0.11652 0.03614 32 1PZ -0.06953 -0.16660 -0.04591 -0.06553 0.06937 33 12 H 1S 0.09572 -0.22946 0.12356 0.06464 0.03883 34 13 H 1S 0.18205 0.12987 0.15272 0.01096 -0.02446 35 14 C 1S 0.08661 -0.01813 -0.04834 0.00247 0.00424 36 1PX 0.24747 0.10960 -0.25775 -0.10783 -0.06993 37 1PY 0.03879 0.31734 0.16775 0.01325 0.04037 38 1PZ -0.11397 -0.00906 0.20693 -0.04922 0.07082 39 15 H 1S 0.18335 0.20047 -0.06804 -0.03357 -0.01862 40 16 H 1S 0.09853 -0.15629 -0.23355 -0.02055 -0.05792 41 17 O 1S -0.02231 0.02093 0.01652 0.08213 0.25922 42 1PX 0.04841 0.04891 -0.10798 0.35961 0.10653 43 1PY 0.00068 -0.11724 0.04662 -0.12876 -0.44944 44 1PZ 0.12385 0.10714 -0.06736 0.28531 -0.21378 45 18 S 1S -0.04480 0.02694 -0.06441 0.04705 0.02766 46 1PX 0.04500 -0.01625 0.01305 0.13919 -0.32972 47 1PY -0.02538 0.01390 -0.03450 0.16454 0.18630 48 1PZ 0.08928 0.11881 -0.03192 0.37497 -0.03902 49 1D 0 -0.00049 0.00584 0.00423 0.01048 -0.00125 50 1D+1 0.00697 0.00234 -0.00041 -0.00455 -0.00196 51 1D-1 -0.01288 -0.01431 0.01519 -0.03004 -0.01070 52 1D+2 0.00107 0.00136 -0.01900 0.02437 0.05890 53 1D-2 -0.00368 0.00881 -0.00337 -0.00578 0.03261 54 19 O 1S 0.05701 -0.07687 0.07423 -0.02911 -0.33212 55 1PX -0.03920 0.09278 -0.09428 0.14361 0.45353 56 1PY -0.01049 -0.00734 -0.00019 0.10510 0.06850 57 1PZ 0.05968 0.04830 0.02190 0.25008 -0.28073 16 17 18 19 20 O O O O O Eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51494 -0.49412 1 1 C 1S 0.00160 0.04564 0.04402 -0.04626 -0.00806 2 1PX 0.01799 0.18591 0.02097 0.06420 0.13071 3 1PY 0.16159 0.19001 0.10871 0.18232 -0.31288 4 1PZ -0.15007 -0.16334 -0.00465 -0.10063 -0.19577 5 2 C 1S -0.02770 0.05372 -0.02175 0.08924 -0.05843 6 1PX -0.11914 -0.07949 -0.02064 -0.07227 -0.14876 7 1PY -0.04983 0.35205 -0.11326 -0.08450 0.02886 8 1PZ 0.06484 0.27618 -0.00859 -0.00071 0.21465 9 3 C 1S -0.02461 0.02875 -0.07791 -0.00653 0.04390 10 1PX 0.28656 -0.10854 0.15779 0.12186 0.02606 11 1PY -0.06481 -0.10047 -0.03846 0.05881 0.11785 12 1PZ -0.11766 0.08699 -0.18287 -0.08071 0.07494 13 4 C 1S -0.01058 -0.04801 -0.03313 -0.04108 0.04612 14 1PX 0.12794 0.17904 0.06575 -0.10300 0.08191 15 1PY 0.27217 0.16235 0.21254 0.05915 -0.08446 16 1PZ 0.01762 -0.09129 -0.10240 0.04517 -0.01967 17 5 C 1S -0.03440 -0.06152 0.02830 -0.07225 -0.08707 18 1PX -0.07737 -0.21604 -0.10959 0.07341 -0.03742 19 1PY -0.09731 0.37074 -0.15711 0.03656 -0.28056 20 1PZ 0.03838 0.14299 0.00395 -0.05824 0.05377 21 6 C 1S 0.01962 -0.02959 0.03579 0.06212 0.00077 22 1PX 0.05701 -0.10383 0.16384 -0.04343 -0.13688 23 1PY 0.02888 -0.10252 0.04107 -0.09812 0.33602 24 1PZ -0.18672 0.13968 -0.23076 0.07249 0.11185 25 7 H 1S -0.13709 -0.17904 -0.05157 -0.18172 0.11094 26 8 H 1S -0.02998 -0.30707 0.05817 0.08035 -0.16100 27 9 H 1S -0.05108 0.28633 -0.05476 -0.04179 -0.19691 28 10 H 1S -0.11857 0.11305 -0.19432 0.09813 0.13397 29 11 C 1S 0.00806 -0.01150 0.02047 -0.03596 0.02598 30 1PX -0.20060 -0.08102 -0.00462 -0.29585 -0.23048 31 1PY -0.20177 -0.20166 -0.24700 0.21316 0.16052 32 1PZ 0.11681 0.00764 -0.10499 0.20606 0.20227 33 12 H 1S -0.04631 -0.10207 -0.17289 0.23810 0.22668 34 13 H 1S -0.18195 -0.07461 0.01973 -0.23976 -0.20807 35 14 C 1S 0.00955 0.01145 -0.00634 0.03471 0.03104 36 1PX -0.26270 0.11226 -0.19406 -0.02289 -0.02242 37 1PY -0.07609 -0.02643 -0.07417 0.50509 -0.22507 38 1PZ 0.14341 -0.03227 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O O O Eigenvalues -- -0.47359 -0.45719 -0.44428 -0.43759 -0.42663 1 1 C 1S -0.01661 0.03309 -0.01373 -0.00814 0.02315 2 1PX 0.16434 -0.11121 -0.03284 -0.17026 0.08431 3 1PY 0.01766 -0.17174 -0.15085 0.14037 0.12215 4 1PZ 0.17259 0.23343 -0.01216 0.07380 0.00270 5 2 C 1S 0.01861 0.00833 -0.01039 -0.01933 -0.02810 6 1PX 0.22919 0.22345 -0.09522 -0.02494 -0.14668 7 1PY -0.07393 0.19451 0.17708 -0.14006 -0.15670 8 1PZ 0.09938 -0.14923 -0.05799 -0.18034 -0.01836 9 3 C 1S -0.03139 0.05275 -0.03859 0.04118 -0.02721 10 1PX 0.14691 -0.22130 0.10168 0.00992 0.06742 11 1PY -0.13920 -0.14698 -0.21142 0.20096 0.22946 12 1PZ 0.24740 0.04122 -0.00741 0.22764 -0.02712 13 4 C 1S -0.00344 -0.06102 -0.02317 0.01052 0.01264 14 1PX 0.05319 0.22179 0.00763 0.30735 0.14567 15 1PY 0.01710 0.13863 0.11368 -0.20496 -0.14886 16 1PZ 0.22576 -0.05537 0.34614 0.08124 0.10376 17 5 C 1S -0.02549 -0.01042 0.01145 -0.02923 -0.02885 18 1PX 0.11632 -0.19266 0.28628 -0.12634 0.08768 19 1PY 0.00866 -0.15054 -0.05503 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0.96570 11 1PY 0.96931 12 1PZ 0.97306 13 4 C 1S 1.08530 14 1PX 0.93229 15 1PY 0.94338 16 1PZ 0.93959 17 5 C 1S 1.12157 18 1PX 1.06011 19 1PY 1.07332 20 1PZ 1.09469 21 6 C 1S 1.11122 22 1PX 0.96945 23 1PY 0.95410 24 1PZ 0.96208 25 7 H 1S 0.82742 26 8 H 1S 0.85487 27 9 H 1S 0.82859 28 10 H 1S 0.85344 29 11 C 1S 1.12079 30 1PX 1.11314 31 1PY 1.06563 32 1PZ 1.10124 33 12 H 1S 0.83867 34 13 H 1S 0.83810 35 14 C 1S 1.12360 36 1PX 1.03871 37 1PY 1.14752 38 1PZ 1.01776 39 15 H 1S 0.83967 40 16 H 1S 0.84181 41 17 O 1S 1.88900 42 1PX 1.56517 43 1PY 1.57746 44 1PZ 1.59253 45 18 S 1S 1.87621 46 1PX 0.78377 47 1PY 0.86208 48 1PZ 0.82470 49 1D 0 0.05995 50 1D+1 0.09238 51 1D-1 0.03759 52 1D+2 0.10780 53 1D-2 0.16567 54 19 O 1S 1.87575 55 1PX 1.44269 56 1PY 1.66680 57 1PZ 1.64343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.353771 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877127 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.008090 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.900556 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.349692 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.996835 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 0.827419 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854866 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.828590 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853442 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.400796 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838673 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838103 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.327590 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839668 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841809 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.624156 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.810147 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 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.628672 Mulliken charges: 1 1 C -0.353771 2 C 0.122873 3 C -0.008090 4 C 0.099444 5 C -0.349692 6 C 0.003165 7 H 0.172581 8 H 0.145134 9 H 0.171410 10 H 0.146558 11 C -0.400796 12 H 0.161327 13 H 0.161897 14 C -0.327590 15 H 0.160332 16 H 0.158191 17 O -0.624156 18 S 1.189853 19 O -0.628672 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.181190 2 C 0.268007 3 C -0.008090 4 C 0.099444 5 C -0.178282 6 C 0.149723 11 C -0.077572 14 C -0.009066 17 O -0.624156 18 S 1.189853 19 O -0.628672 APT charges: 1 1 C -0.353771 2 C 0.122873 3 C -0.008090 4 C 0.099444 5 C -0.349692 6 C 0.003165 7 H 0.172581 8 H 0.145134 9 H 0.171410 10 H 0.146558 11 C -0.400796 12 H 0.161327 13 H 0.161897 14 C -0.327590 15 H 0.160332 16 H 0.158191 17 O -0.624156 18 S 1.189853 19 O -0.628672 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.181190 2 C 0.268007 3 C -0.008090 4 C 0.099444 5 C -0.178282 6 C 0.149723 11 C -0.077572 14 C -0.009066 17 O -0.624156 18 S 1.189853 19 O -0.628672 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4725 Y= 0.3395 Z= 0.0814 Tot= 2.4970 N-N= 3.477636586763D+02 E-N=-6.237550639188D+02 KE=-3.449011646060D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170731 -0.928007 2 O -1.109360 -1.039651 3 O -1.070088 -0.910574 4 O -1.018428 -1.022805 5 O -0.994985 -1.003380 6 O -0.902394 -0.909154 7 O -0.850852 -0.862412 8 O -0.774917 -0.775783 9 O -0.749833 -0.639445 10 O -0.719562 -0.713605 11 O -0.636349 -0.628316 12 O -0.612122 -0.580065 13 O -0.603503 -0.608287 14 O -0.586156 -0.493956 15 O -0.547642 -0.401864 16 O -0.543857 -0.468375 17 O -0.528222 -0.520665 18 O -0.521176 -0.435101 19 O -0.514935 -0.520552 20 O -0.494116 -0.478175 21 O -0.473591 -0.384965 22 O -0.457186 -0.441293 23 O -0.444282 -0.383626 24 O -0.437594 -0.394402 25 O -0.426631 -0.333331 26 O -0.405885 -0.387279 27 O -0.375551 -0.363665 28 O -0.350533 -0.278877 29 O -0.314146 -0.337449 30 V -0.032860 -0.297187 31 V -0.015025 -0.161494 32 V 0.014972 -0.156408 33 V 0.024365 -0.268621 34 V 0.047547 -0.207684 35 V 0.079099 -0.202453 36 V 0.097068 -0.080015 37 V 0.130783 -0.220404 38 V 0.134653 -0.223536 39 V 0.148247 -0.239204 40 V 0.163245 -0.183416 41 V 0.169337 -0.213333 42 V 0.184622 -0.243097 43 V 0.193211 -0.210234 44 V 0.202726 -0.185523 45 V 0.207501 -0.241327 46 V 0.209044 -0.240917 47 V 0.211134 -0.227793 48 V 0.215974 -0.239467 49 V 0.219402 -0.240657 50 V 0.221917 -0.234872 51 V 0.226232 -0.247095 52 V 0.233681 -0.249051 53 V 0.269962 -0.070476 54 V 0.280095 -0.125986 55 V 0.285780 -0.105896 56 V 0.291389 -0.109248 57 V 0.322453 -0.042689 Total kinetic energy from orbitals=-3.449011646060D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.248 -15.568 98.091 -20.927 3.372 65.969 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002457 -0.000002288 -0.000004520 2 6 0.000000568 -0.000001095 0.000007222 3 6 0.000001406 0.000000324 0.000002168 4 6 -0.000002469 -0.000000706 -0.000000801 5 6 0.000003545 -0.000001609 0.000002837 6 6 0.000000661 0.000006777 -0.000002246 7 1 -0.000000144 0.000000019 -0.000000173 8 1 -0.000000904 0.000000590 -0.000001044 9 1 -0.000001599 -0.000001187 -0.000003068 10 1 -0.000000947 -0.000000050 -0.000000804 11 6 0.000001599 0.000000933 0.000001561 12 1 0.000000081 -0.000000335 -0.000000233 13 1 -0.000000277 -0.000000094 0.000000313 14 6 -0.000000789 0.000000323 -0.000002070 15 1 -0.000000069 -0.000000011 -0.000000119 16 1 0.000000033 0.000000016 0.000000155 17 8 -0.000005150 0.000003347 -0.000003946 18 16 0.000003982 -0.000005128 0.000006855 19 8 -0.000001985 0.000000176 -0.000002089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007222 RMS 0.000002490 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3033 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072824 -1.593648 1.205308 2 6 0 0.713297 -1.542224 0.050663 3 6 0 1.611334 -0.372088 -0.163870 4 6 0 1.103021 0.917446 0.377017 5 6 0 -0.163562 0.823433 1.132929 6 6 0 -0.519654 -0.378310 1.746890 7 1 0 -0.450108 -2.538897 1.581806 8 1 0 0.921971 -2.445382 -0.526645 9 1 0 -0.576708 1.762137 1.507172 10 1 0 -1.243850 -0.383334 2.564223 11 6 0 1.728466 2.089893 0.195279 12 1 0 1.365791 3.024705 0.594469 13 1 0 2.651423 2.197316 -0.353561 14 6 0 2.783263 -0.512017 -0.797194 15 1 0 3.473901 0.304003 -0.960522 16 1 0 3.137863 -1.452425 -1.194841 17 8 0 -0.586361 -0.844167 -1.136350 18 16 0 -1.341470 0.377063 -0.765125 19 8 0 -2.706150 0.486736 -0.347802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397797 0.000000 3 C 2.490632 1.490542 0.000000 4 C 2.893833 2.511646 1.487897 0.000000 5 C 2.419867 2.745272 2.502242 1.477997 0.000000 6 C 1.403573 2.398343 2.862194 2.487691 1.395684 7 H 1.085168 2.165933 3.462946 3.976183 3.404242 8 H 2.171343 1.092028 2.214808 3.486832 3.823313 9 H 3.406804 3.834623 3.483508 2.193683 1.091747 10 H 2.163981 3.389902 3.949012 3.461749 2.161461 11 C 4.222947 3.774090 2.490794 1.341209 2.462291 12 H 4.875646 4.645247 3.489065 2.134684 2.733946 13 H 4.921688 4.231300 2.778418 2.137607 3.467182 14 C 3.652010 2.462712 1.339439 2.499069 3.767304 15 H 4.568496 3.471597 2.135628 2.790411 4.228887 16 H 4.011131 2.727245 2.135490 3.496799 4.636534 17 O 2.511733 1.893513 2.449171 2.871858 2.847679 18 S 3.061988 2.927668 3.105123 2.751734 2.278008 19 O 3.697912 3.996007 4.405914 3.901366 2.961533 6 7 8 9 10 6 C 0.000000 7 H 2.168001 0.000000 8 H 3.394118 2.517323 0.000000 9 H 2.154583 4.303544 4.907715 0.000000 10 H 1.092025 2.498324 4.300732 2.483038 0.000000 11 C 3.681516 5.300409 4.662652 2.672511 4.534690 12 H 4.057522 5.935149 5.601404 2.490062 4.722805 13 H 4.593634 5.983048 4.957380 3.751339 5.508755 14 C 4.171271 4.496952 2.697315 4.665971 5.247221 15 H 4.872793 5.472052 3.776203 4.962167 5.929033 16 H 4.815074 4.665161 2.518457 5.606453 5.871365 17 O 2.921394 3.206095 2.282694 3.712293 3.786674 18 S 2.748852 3.847783 3.625773 2.768867 3.416473 19 O 3.149095 4.238817 4.668251 3.098725 3.372719 11 12 13 14 15 11 C 0.000000 12 H 1.079241 0.000000 13 H 1.079173 1.798940 0.000000 14 C 2.977840 4.056397 2.748578 0.000000 15 H 2.751694 3.776817 2.151629 1.081455 0.000000 16 H 4.057936 5.136785 3.776902 1.080848 1.803570 17 O 3.967413 4.666348 4.510723 3.402898 4.223142 18 S 3.644266 4.023403 4.407483 4.219588 4.819888 19 O 4.746669 4.889771 5.624029 5.597599 6.213038 16 17 18 19 16 H 0.000000 17 O 3.774022 0.000000 18 S 4.857582 1.483038 0.000000 19 O 6.215328 2.624237 1.431271 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5650699 0.9463747 0.8609190 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.1008609093 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.098281 0.005080 0.033908 Rot= 1.000000 -0.000015 -0.000027 0.000004 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) = 0.604169309668E-02 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.66D-04 Max=5.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.16D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=3.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.63D-06 Max=7.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.64D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.68D-08 Max=2.71D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.81D-09 Max=6.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000992008 0.000630669 0.000827028 2 6 -0.003627950 0.002009508 -0.004332318 3 6 0.000046638 0.000197740 -0.000284690 4 6 -0.000048147 0.000188433 -0.000075773 5 6 -0.001956408 0.000165980 -0.003531165 6 6 -0.000074266 -0.001353511 0.000053907 7 1 0.000272303 0.000022321 0.000087278 8 1 -0.000139906 0.000023927 -0.000135633 9 1 -0.000059189 -0.000045032 -0.000077600 10 1 0.000228402 0.000058947 0.000105972 11 6 0.000092203 0.000056223 0.000179395 12 1 -0.000006621 0.000008908 -0.000003207 13 1 0.000033746 0.000001416 0.000059335 14 6 0.000003456 -0.000190129 0.000228189 15 1 0.000044072 -0.000052587 0.000097731 16 1 -0.000027391 -0.000006604 -0.000015702 17 8 0.004084874 -0.002970198 0.003413974 18 16 0.001920367 0.001744954 0.003132066 19 8 0.000205824 -0.000490965 0.000271214 ------------------------------------------------------------------- Cartesian Forces: Max 0.004332318 RMS 0.001394097 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005721 at pt 43 Maximum DWI gradient std dev = 0.037828519 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 0.30318 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076832 -1.590641 1.208097 2 6 0 0.694803 -1.532577 0.030556 3 6 0 1.611376 -0.370809 -0.165105 4 6 0 1.102931 0.918236 0.376783 5 6 0 -0.173484 0.823045 1.116077 6 6 0 -0.519744 -0.383613 1.746763 7 1 0 -0.435695 -2.540982 1.588557 8 1 0 0.911131 -2.441795 -0.535772 9 1 0 -0.580558 1.759666 1.502172 10 1 0 -1.233038 -0.380079 2.573435 11 6 0 1.729017 2.090250 0.196035 12 1 0 1.365316 3.025166 0.593957 13 1 0 2.653399 2.197483 -0.350200 14 6 0 2.783570 -0.512944 -0.796269 15 1 0 3.477149 0.301830 -0.954911 16 1 0 3.136437 -1.452988 -1.196343 17 8 0 -0.571726 -0.854386 -1.123484 18 16 0 -1.337581 0.379868 -0.759597 19 8 0 -2.705644 0.484988 -0.346697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409041 0.000000 3 C 2.494739 1.492680 0.000000 4 C 2.894372 2.508570 1.487882 0.000000 5 C 2.417373 2.735184 2.500487 1.478124 0.000000 6 C 1.394005 2.395957 2.863053 2.490930 1.404879 7 H 1.084749 2.173079 3.460561 3.975168 3.407150 8 H 2.177525 1.092796 2.217368 3.487026 3.816304 9 H 3.400703 3.825058 3.481854 2.192861 1.091805 10 H 2.160190 3.392795 3.948465 3.459430 2.166577 11 C 4.223070 3.771188 2.490195 1.340996 2.464101 12 H 4.874693 4.641124 3.488461 2.134283 2.736759 13 H 4.922635 4.230179 2.777803 2.137505 3.468474 14 C 3.655245 2.467030 1.338883 2.499774 3.766444 15 H 4.570649 3.475290 2.134794 2.791106 4.229394 16 H 4.015643 2.733714 2.135504 3.497510 4.634996 17 O 2.494647 1.842782 2.432749 2.863121 2.826306 18 S 3.056831 2.900410 3.100530 2.745414 2.251595 19 O 3.692733 3.971893 4.404773 3.900817 2.943777 6 7 8 9 10 6 C 0.000000 7 H 2.164795 0.000000 8 H 3.390204 2.517251 0.000000 9 H 2.158047 4.303955 4.902105 0.000000 10 H 1.091874 2.505044 4.302941 2.480291 0.000000 11 C 3.685333 5.298434 4.663036 2.673839 4.530820 12 H 4.062288 5.934212 5.600913 2.492543 4.718630 13 H 4.596536 5.979492 4.959116 3.752525 5.504167 14 C 4.170805 4.490434 2.700806 4.665291 5.244587 15 H 4.872784 5.464536 3.779894 4.962613 5.924533 16 H 4.813845 4.658276 2.523109 5.605282 5.869811 17 O 2.909063 3.196604 2.250364 3.705053 3.785435 18 S 2.744741 3.854685 3.615050 2.755454 3.420169 19 O 3.148841 4.249044 4.656487 3.091782 3.382910 11 12 13 14 15 11 C 0.000000 12 H 1.079207 0.000000 13 H 1.079052 1.798791 0.000000 14 C 2.978819 4.057387 2.749970 0.000000 15 H 2.753014 3.778278 2.153541 1.081700 0.000000 16 H 4.058828 5.137694 3.778256 1.080860 1.803818 17 O 3.963007 4.663975 4.507028 3.388460 4.214099 18 S 3.639047 4.016885 4.404458 4.216912 4.819322 19 O 4.747383 4.889791 5.626010 5.597272 6.215336 16 17 18 19 16 H 0.000000 17 O 3.756874 0.000000 18 S 4.854580 1.497442 0.000000 19 O 6.213499 2.636462 1.432876 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5703918 0.9499582 0.8625108 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3862879252 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000147 0.000001 0.000104 Rot= 1.000000 0.000000 -0.000039 -0.000006 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) = 0.468455599736E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 1.0001 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=1.39D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=7.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.79D-04 Max=4.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=6.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.40D-07 Max=9.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.76D-07 Max=1.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.87D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.87D-09 Max=8.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001944194 0.001224200 0.001449741 2 6 -0.008467142 0.004529310 -0.009502938 3 6 0.000099880 0.000511395 -0.000548571 4 6 -0.000000164 0.000370012 -0.000113737 5 6 -0.004554536 0.000006529 -0.007843753 6 6 -0.000181877 -0.002526328 0.000164347 7 1 0.000606682 -0.000018029 0.000233731 8 1 -0.000368607 0.000124409 -0.000306613 9 1 -0.000143528 -0.000106801 -0.000188101 10 1 0.000487652 0.000137220 0.000312048 11 6 0.000216665 0.000142549 0.000364039 12 1 -0.000020142 0.000023429 -0.000019676 13 1 0.000081059 0.000003593 0.000125277 14 6 0.000102624 -0.000404085 0.000453771 15 1 0.000115120 -0.000097259 0.000211939 16 1 -0.000059655 -0.000015235 -0.000051056 17 8 0.009195257 -0.006720523 0.007687091 18 16 0.004496930 0.003885713 0.006876125 19 8 0.000337975 -0.001070096 0.000696336 ------------------------------------------------------------------- Cartesian Forces: Max 0.009502938 RMS 0.003118280 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004613 at pt 69 Maximum DWI gradient std dev = 0.012262698 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 0.60633 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080888 -1.587811 1.211068 2 6 0 0.676447 -1.522824 0.010347 3 6 0 1.611626 -0.369643 -0.166122 4 6 0 1.102992 0.918953 0.376645 5 6 0 -0.183301 0.822797 1.099321 6 6 0 -0.519987 -0.388945 1.746999 7 1 0 -0.420564 -2.543132 1.595366 8 1 0 0.901854 -2.438630 -0.543522 9 1 0 -0.584066 1.757211 1.497604 10 1 0 -1.221630 -0.376546 2.583102 11 6 0 1.729510 2.090583 0.196762 12 1 0 1.364783 3.025657 0.593340 13 1 0 2.655278 2.197616 -0.347039 14 6 0 2.783891 -0.513794 -0.795370 15 1 0 3.480229 0.299730 -0.949738 16 1 0 3.135062 -1.453486 -1.197775 17 8 0 -0.556934 -0.865338 -1.111286 18 16 0 -1.333934 0.383043 -0.754137 19 8 0 -2.705268 0.483308 -0.345495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421095 0.000000 3 C 2.499037 1.495168 0.000000 4 C 2.895116 2.505672 1.487880 0.000000 5 C 2.415369 2.725247 2.499004 1.478531 0.000000 6 C 1.384670 2.394389 2.864293 2.494499 1.414624 7 H 1.084298 2.180996 3.457844 3.973982 3.410547 8 H 2.183634 1.093745 2.219664 3.487194 3.809645 9 H 3.394770 3.815686 3.480310 2.192120 1.091958 10 H 2.156603 3.396428 3.947863 3.456969 2.172132 11 C 4.223380 3.768342 2.489637 1.340746 2.465915 12 H 4.873975 4.637065 3.487947 2.133938 2.739557 13 H 4.923795 4.229086 2.777186 2.137356 3.469814 14 C 3.658724 2.471567 1.338259 2.500361 3.765707 15 H 4.573122 3.479175 2.133961 2.791771 4.230093 16 H 4.020311 2.740283 2.135388 3.498082 4.633534 17 O 2.478289 1.792087 2.416961 2.855344 2.806454 18 S 3.052281 2.873743 3.096551 2.739430 2.225455 19 O 3.687790 3.948062 4.404007 3.900528 2.926272 6 7 8 9 10 6 C 0.000000 7 H 2.161805 0.000000 8 H 3.386639 2.516853 0.000000 9 H 2.161548 4.304560 4.896860 0.000000 10 H 1.091570 2.512255 4.305480 2.477441 0.000000 11 C 3.689381 5.296246 4.663346 2.675063 4.526651 12 H 4.067283 5.933205 5.600463 2.494927 4.714198 13 H 4.599739 5.975653 4.960632 3.753667 5.499314 14 C 4.170712 4.483565 2.703790 4.664582 5.241861 15 H 4.873232 5.456702 3.783073 4.963086 5.919948 16 H 4.812933 4.650961 2.527008 5.604066 5.868186 17 O 2.897949 3.187405 2.219384 3.699299 3.785399 18 S 2.741196 3.862241 3.606237 2.742441 3.424435 19 O 3.148779 4.259830 4.646318 3.085343 3.393702 11 12 13 14 15 11 C 0.000000 12 H 1.079196 0.000000 13 H 1.078991 1.798706 0.000000 14 C 2.979735 4.058336 2.751233 0.000000 15 H 2.754384 3.779799 2.155402 1.081914 0.000000 16 H 4.059647 5.138550 3.779482 1.080867 1.804004 17 O 3.959329 4.662466 4.503783 3.374092 4.205016 18 S 3.633813 4.010259 4.401388 4.214558 4.818855 19 O 4.748119 4.889812 5.627993 5.597095 6.217651 16 17 18 19 16 H 0.000000 17 O 3.739549 0.000000 18 S 4.851967 1.513189 0.000000 19 O 6.211844 2.649646 1.434433 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5752228 0.9533158 0.8639375 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6495246443 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000178 -0.000001 0.000122 Rot= 1.000000 0.000006 -0.000042 -0.000011 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) = 0.223463469592E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 1.0001 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=1.39D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.67D-03 Max=6.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.73D-04 Max=4.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.57D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.99D-07 Max=8.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.69D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.73D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.34D-09 Max=8.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002886353 0.001751935 0.002075329 2 6 -0.013586017 0.007244906 -0.014896045 3 6 0.000248270 0.000800074 -0.000716834 4 6 0.000109300 0.000520854 -0.000128489 5 6 -0.007312692 -0.000194713 -0.012369701 6 6 -0.000348223 -0.003655309 0.000411752 7 1 0.000997507 -0.000071209 0.000393958 8 1 -0.000532729 0.000200764 -0.000426973 9 1 -0.000225686 -0.000165337 -0.000292666 10 1 0.000785851 0.000236033 0.000560614 11 6 0.000326081 0.000228055 0.000564965 12 1 -0.000037348 0.000039011 -0.000041773 13 1 0.000126778 0.000004025 0.000194362 14 6 0.000229109 -0.000604075 0.000686449 15 1 0.000182714 -0.000146240 0.000318168 16 1 -0.000091645 -0.000022574 -0.000084911 17 8 0.014606254 -0.011159306 0.011707254 18 16 0.007032193 0.006665178 0.010824863 19 8 0.000376636 -0.001672071 0.001219679 ------------------------------------------------------------------- Cartesian Forces: Max 0.014896045 RMS 0.004940311 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002561 at pt 17 Maximum DWI gradient std dev = 0.006574078 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 0.90952 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084782 -1.585271 1.213911 2 6 0 0.658081 -1.512999 -0.009764 3 6 0 1.611991 -0.368558 -0.167002 4 6 0 1.103157 0.919609 0.376497 5 6 0 -0.193212 0.822501 1.082578 6 6 0 -0.520374 -0.393963 1.747529 7 1 0 -0.404553 -2.545308 1.602203 8 1 0 0.893737 -2.435634 -0.550203 9 1 0 -0.587692 1.754749 1.492895 10 1 0 -1.209472 -0.372668 2.593255 11 6 0 1.729948 2.090903 0.197528 12 1 0 1.364144 3.026218 0.592577 13 1 0 2.657208 2.197672 -0.343809 14 6 0 2.784232 -0.514609 -0.794448 15 1 0 3.483287 0.297559 -0.944728 16 1 0 3.133635 -1.453947 -1.199193 17 8 0 -0.542153 -0.876880 -1.099658 18 16 0 -1.330367 0.386547 -0.748650 19 8 0 -2.704954 0.481605 -0.344202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433336 0.000000 3 C 2.503268 1.498136 0.000000 4 C 2.896012 2.502972 1.487843 0.000000 5 C 2.413787 2.715229 2.497764 1.479376 0.000000 6 C 1.376119 2.393549 2.865842 2.498210 1.424422 7 H 1.083834 2.189358 3.454674 3.972555 3.414208 8 H 2.189228 1.094927 2.221607 3.487160 3.803009 9 H 3.389171 3.806325 3.478835 2.191523 1.092273 10 H 2.153583 3.400561 3.947111 3.454309 2.177926 11 C 4.223806 3.765631 2.489125 1.340458 2.467935 12 H 4.873527 4.633123 3.487533 2.133683 2.742595 13 H 4.925003 4.228140 2.776558 2.137138 3.471393 14 C 3.662112 2.476495 1.337598 2.500821 3.765137 15 H 4.575576 3.483399 2.133148 2.792419 4.231097 16 H 4.024740 2.747107 2.135156 3.498486 4.632127 17 O 2.462440 1.741574 2.401786 2.848412 2.787797 18 S 3.048146 2.847482 3.092889 2.733523 2.199221 19 O 3.683069 3.924322 4.403429 3.900380 2.908739 6 7 8 9 10 6 C 0.000000 7 H 2.159357 0.000000 8 H 3.383446 2.516036 0.000000 9 H 2.164794 4.305343 4.891645 0.000000 10 H 1.091129 2.520009 4.308207 2.474532 0.000000 11 C 3.693374 5.293738 4.663464 2.676272 4.522044 12 H 4.072217 5.932077 5.599916 2.497372 4.709420 13 H 4.602965 5.971365 4.961850 3.754869 5.494016 14 C 4.170926 4.476161 2.706282 4.663882 5.238926 15 H 4.873987 5.448307 3.785732 4.963696 5.915109 16 H 4.812330 4.643023 2.530226 5.602797 5.866379 17 O 2.887934 3.178465 2.189383 3.694438 3.786444 18 S 2.737918 3.870325 3.598712 2.729114 3.429192 19 O 3.148706 4.271129 4.637165 3.078737 3.405130 11 12 13 14 15 11 C 0.000000 12 H 1.079208 0.000000 13 H 1.079007 1.798700 0.000000 14 C 2.980642 4.059303 2.752395 0.000000 15 H 2.755908 3.781488 2.157299 1.082072 0.000000 16 H 4.060434 5.139398 3.780606 1.080859 1.804101 17 O 3.956371 4.661738 4.501121 3.359945 4.196127 18 S 3.628444 4.003391 4.398275 4.212375 4.818468 19 O 4.748860 4.889803 5.630069 5.596993 6.220035 16 17 18 19 16 H 0.000000 17 O 3.722141 0.000000 18 S 4.849507 1.529946 0.000000 19 O 6.210193 2.663438 1.436003 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5797125 0.9565317 0.8652437 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8994827055 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000205 -0.000001 0.000136 Rot= 1.000000 0.000012 -0.000045 -0.000014 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) = -0.126207833478E-02 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 1.0000 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=1.38D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.51D-04 Max=4.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=4.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.18D-07 Max=5.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.37D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=3.14D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.25D-09 Max=7.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003556018 0.002035666 0.002453579 2 6 -0.018004208 0.009595360 -0.019421532 3 6 0.000373352 0.001016218 -0.000834603 4 6 0.000208874 0.000623639 -0.000213036 5 6 -0.009856717 -0.000439170 -0.016375165 6 6 -0.000557614 -0.004367598 0.000747738 7 1 0.001387705 -0.000113966 0.000528993 8 1 -0.000628390 0.000262111 -0.000493147 9 1 -0.000321570 -0.000215317 -0.000416563 10 1 0.001087498 0.000342808 0.000802633 11 6 0.000388963 0.000305311 0.000801801 12 1 -0.000059344 0.000055821 -0.000069531 13 1 0.000173772 -0.000001049 0.000274442 14 6 0.000348955 -0.000791061 0.000939484 15 1 0.000248836 -0.000198746 0.000417692 16 1 -0.000126683 -0.000030571 -0.000115206 17 8 0.019139965 -0.015397385 0.014750536 18 16 0.009317996 0.009612627 0.014483412 19 8 0.000434628 -0.002294699 0.001738471 ------------------------------------------------------------------- Cartesian Forces: Max 0.019421532 RMS 0.006530116 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006729 at pt 27 Maximum DWI gradient std dev = 0.005465878 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 1.21272 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088382 -1.583063 1.216422 2 6 0 0.639689 -1.503168 -0.029592 3 6 0 1.612369 -0.367527 -0.167822 4 6 0 1.103355 0.920217 0.376237 5 6 0 -0.203410 0.822029 1.065698 6 6 0 -0.520882 -0.398455 1.748278 7 1 0 -0.387477 -2.547455 1.609020 8 1 0 0.886508 -2.432650 -0.556055 9 1 0 -0.591824 1.752266 1.487533 10 1 0 -1.196366 -0.368355 2.603936 11 6 0 1.730327 2.091222 0.198395 12 1 0 1.363349 3.026874 0.591631 13 1 0 2.659322 2.197617 -0.340222 14 6 0 2.784596 -0.515439 -0.793445 15 1 0 3.486476 0.295181 -0.939592 16 1 0 3.132062 -1.454411 -1.200640 17 8 0 -0.527568 -0.888918 -1.088587 18 16 0 -1.326737 0.390391 -0.743022 19 8 0 -2.704624 0.479780 -0.342817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445344 0.000000 3 C 2.507232 1.501631 0.000000 4 C 2.896991 2.500496 1.487743 0.000000 5 C 2.412554 2.704998 2.496732 1.480754 0.000000 6 C 1.368658 2.393353 2.867605 2.501907 1.433975 7 H 1.083348 2.197875 3.450890 3.970778 3.417967 8 H 2.194056 1.096367 2.223136 3.486819 3.796174 9 H 3.383988 3.796860 3.477383 2.191099 1.092773 10 H 2.151358 3.405050 3.946092 3.451344 2.183839 11 C 4.224269 3.763125 2.488669 1.340140 2.470305 12 H 4.873337 4.629351 3.487225 2.133541 2.746055 13 H 4.926110 4.227437 2.775931 2.136844 3.473340 14 C 3.665159 2.481876 1.336936 2.501167 3.764760 15 H 4.577751 3.488030 2.132389 2.793088 4.232495 16 H 4.028648 2.754207 2.134830 3.498722 4.630750 17 O 2.446995 1.691527 2.387255 2.842286 2.770083 18 S 3.044251 2.821592 3.089278 2.727417 2.172474 19 O 3.678486 3.900592 4.402837 3.900221 2.890868 6 7 8 9 10 6 C 0.000000 7 H 2.157635 0.000000 8 H 3.380628 2.514710 0.000000 9 H 2.167631 4.306289 4.886230 0.000000 10 H 1.090566 2.528366 4.311058 2.471612 0.000000 11 C 3.697104 5.290773 4.663330 2.677527 4.516822 12 H 4.076891 5.930735 5.599193 2.499994 4.704158 13 H 4.605988 5.966426 4.962744 3.756192 5.488043 14 C 4.171358 4.467994 2.708282 4.663214 5.235637 15 H 4.874904 5.439072 3.787874 4.964530 5.909812 16 H 4.811982 4.634230 2.532776 5.601463 5.864266 17 O 2.878959 3.169772 2.160164 3.690038 3.788536 18 S 2.734641 3.878821 3.592071 2.714807 3.434360 19 O 3.148445 4.282871 4.628600 3.071372 3.417240 11 12 13 14 15 11 C 0.000000 12 H 1.079237 0.000000 13 H 1.079102 1.798768 0.000000 14 C 2.981596 4.060340 2.753503 0.000000 15 H 2.757687 3.783445 2.159326 1.082173 0.000000 16 H 4.061241 5.140283 3.781681 1.080837 1.804114 17 O 3.954194 4.661774 4.499224 3.346195 4.187700 18 S 3.622807 3.996111 4.395109 4.210241 4.818165 19 O 4.749573 4.889712 5.632308 5.596879 6.222534 16 17 18 19 16 H 0.000000 17 O 3.704758 0.000000 18 S 4.847020 1.547488 0.000000 19 O 6.208370 2.677514 1.437611 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5839822 0.9596832 0.8664654 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1430461777 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000231 0.000000 0.000146 Rot= 1.000000 0.000018 -0.000046 -0.000018 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) = -0.557060747531E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.36D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=4.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=3.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.32D-07 Max=5.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=9.92D-08 Max=9.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.06D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003771821 0.002043000 0.002420447 2 6 -0.020898249 0.011096276 -0.022140287 3 6 0.000388616 0.001143295 -0.000930198 4 6 0.000223160 0.000672563 -0.000412317 5 6 -0.011902500 -0.000776995 -0.019334692 6 6 -0.000744336 -0.004450964 0.001043804 7 1 0.001722399 -0.000133025 0.000615318 8 1 -0.000656691 0.000305998 -0.000508155 9 1 -0.000437557 -0.000250629 -0.000568654 10 1 0.001357040 0.000444606 0.000996106 11 6 0.000391516 0.000364936 0.001079819 12 1 -0.000086042 0.000072225 -0.000100714 13 1 0.000222137 -0.000012693 0.000369714 14 6 0.000442640 -0.000969616 0.001211882 15 1 0.000311146 -0.000253539 0.000511498 16 1 -0.000164234 -0.000040106 -0.000139970 17 8 0.021763522 -0.018578224 0.016258547 18 16 0.011255703 0.012256510 0.017453277 19 8 0.000583551 -0.002933617 0.002174576 ------------------------------------------------------------------- Cartesian Forces: Max 0.022140287 RMS 0.007615437 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009397 at pt 28 Maximum DWI gradient std dev = 0.004712089 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 1.51591 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091609 -1.581162 1.218487 2 6 0 0.621391 -1.493447 -0.048929 3 6 0 1.612671 -0.366529 -0.168644 4 6 0 1.103494 0.920792 0.375778 5 6 0 -0.214115 0.821278 1.048426 6 6 0 -0.521474 -0.402319 1.749157 7 1 0 -0.369083 -2.549494 1.615820 8 1 0 0.880013 -2.429616 -0.561238 9 1 0 -0.596838 1.749742 1.481016 10 1 0 -1.182036 -0.363486 2.615207 11 6 0 1.730641 2.091546 0.199436 12 1 0 1.362331 3.027643 0.590465 13 1 0 2.661755 2.197417 -0.335946 14 6 0 2.784985 -0.516339 -0.792296 15 1 0 3.489946 0.292457 -0.934027 16 1 0 3.130250 -1.454930 -1.202155 17 8 0 -0.513443 -0.901377 -1.078159 18 16 0 -1.322898 0.394632 -0.737119 19 8 0 -2.704188 0.477715 -0.341322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456847 0.000000 3 C 2.510783 1.505627 0.000000 4 C 2.897965 2.498268 1.487566 0.000000 5 C 2.411565 2.694477 2.495855 1.482718 0.000000 6 C 1.362374 2.393702 2.869463 2.505457 1.443151 7 H 1.082836 2.206278 3.446302 3.968510 3.421704 8 H 2.198032 1.098071 2.224240 3.486140 3.788990 9 H 3.379215 3.787227 3.475905 2.190854 1.093461 10 H 2.150022 3.409806 3.944645 3.447907 2.189827 11 C 4.224670 3.760890 2.488279 1.339804 2.473144 12 H 4.873339 4.625805 3.487023 2.133521 2.750083 13 H 4.926959 4.227049 2.775318 2.136469 3.475754 14 C 3.667681 2.487664 1.336302 2.501430 3.764582 15 H 4.579443 3.493059 2.131721 2.793841 4.234364 16 H 4.031850 2.761483 2.134434 3.498809 4.629365 17 O 2.432002 1.642470 2.373529 2.837026 2.753089 18 S 3.040432 2.796195 3.085465 2.720802 2.144667 19 O 3.673901 3.876912 4.402027 3.899871 2.872264 6 7 8 9 10 6 C 0.000000 7 H 2.156701 0.000000 8 H 3.378169 2.512806 0.000000 9 H 2.170011 4.307375 4.880464 0.000000 10 H 1.089905 2.537380 4.314017 2.468720 0.000000 11 C 3.700408 5.287176 4.662949 2.678887 4.510745 12 H 4.081168 5.929048 5.598279 2.502889 4.698206 13 H 4.608604 5.960582 4.963345 3.757684 5.481082 14 C 4.171888 4.458799 2.709785 4.662595 5.231797 15 H 4.875826 5.428675 3.789512 4.965674 5.903791 16 H 4.811790 4.624325 2.534631 5.600046 5.861682 17 O 2.871035 3.161432 2.131770 3.685751 3.791740 18 S 2.731114 3.887668 3.586102 2.698817 3.439865 19 O 3.147826 4.295011 4.620329 3.062662 3.430106 11 12 13 14 15 11 C 0.000000 12 H 1.079276 0.000000 13 H 1.079266 1.798893 0.000000 14 C 2.982655 4.061500 2.754617 0.000000 15 H 2.759821 3.785772 2.161591 1.082224 0.000000 16 H 4.062124 5.141254 3.782783 1.080808 1.804061 17 O 3.952941 4.662621 4.498364 3.333106 4.180088 18 S 3.616732 3.988193 4.391860 4.208041 4.817954 19 O 4.750219 4.889472 5.634780 5.596654 6.225184 16 17 18 19 16 H 0.000000 17 O 3.687587 0.000000 18 S 4.844344 1.565619 0.000000 19 O 6.206192 2.691503 1.439278 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5881382 0.9628427 0.8676333 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3854359408 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000258 0.000002 0.000156 Rot= 1.000000 0.000025 -0.000046 -0.000021 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) = -0.103248006240E-01 A.U. after 15 cycles NFock= 14 Conv=0.89D-08 -V/T= 0.9997 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=1.35D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=4.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=4.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.04D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=1.04D-07 Max=7.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.88D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.68D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003513750 0.001859475 0.002019556 2 6 -0.021684764 0.011421243 -0.022545961 3 6 0.000263060 0.001182183 -0.001011128 4 6 0.000091791 0.000673746 -0.000724048 5 6 -0.013270541 -0.001196309 -0.021022450 6 6 -0.000839580 -0.003948686 0.001182124 7 1 0.001960334 -0.000120766 0.000646420 8 1 -0.000619523 0.000323134 -0.000475580 9 1 -0.000566724 -0.000267522 -0.000739481 10 1 0.001567478 0.000531127 0.001110989 11 6 0.000332159 0.000396335 0.001393608 12 1 -0.000116593 0.000085661 -0.000130938 13 1 0.000269624 -0.000029433 0.000480062 14 6 0.000499605 -0.001143884 0.001494471 15 1 0.000364754 -0.000307109 0.000597022 16 1 -0.000200624 -0.000051797 -0.000155966 17 8 0.021848963 -0.020148478 0.015902755 18 16 0.012758092 0.014321219 0.019489535 19 8 0.000856240 -0.003580137 0.002489011 ------------------------------------------------------------------- Cartesian Forces: Max 0.022545961 RMS 0.008046047 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010601 at pt 19 Maximum DWI gradient std dev = 0.004273340 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 1.81909 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094399 -1.579488 1.220075 2 6 0 0.603486 -1.484039 -0.067496 3 6 0 1.612812 -0.365545 -0.169524 4 6 0 1.103453 0.921350 0.375012 5 6 0 -0.225602 0.820157 1.030376 6 6 0 -0.522092 -0.405515 1.750059 7 1 0 -0.349020 -2.551316 1.622689 8 1 0 0.874243 -2.426584 -0.565815 9 1 0 -0.603144 1.747148 1.472797 10 1 0 -1.166078 -0.357879 2.627153 11 6 0 1.730874 2.091875 0.200751 12 1 0 1.360987 3.028538 0.589035 13 1 0 2.664666 2.197034 -0.330537 14 6 0 2.785402 -0.517377 -0.790913 15 1 0 3.493862 0.289225 -0.927703 16 1 0 3.128106 -1.455570 -1.203754 17 8 0 -0.500188 -0.914194 -1.068614 18 16 0 -1.318683 0.399398 -0.730769 19 8 0 -2.703543 0.475251 -0.339676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467649 0.000000 3 C 2.513804 1.510026 0.000000 4 C 2.898823 2.496332 1.487301 0.000000 5 C 2.410705 2.683660 2.495078 1.485304 0.000000 6 C 1.357210 2.394504 2.871273 2.508729 1.451937 7 H 1.082302 2.214289 3.440699 3.965575 3.425332 8 H 2.201191 1.100010 2.224952 3.485162 3.781377 9 H 3.374789 3.777437 3.474356 2.190787 1.094342 10 H 2.149580 3.414781 3.942549 3.443739 2.195896 11 C 4.224873 3.759005 2.487961 1.339460 2.476558 12 H 4.873424 4.622574 3.486922 2.133628 2.754812 13 H 4.927368 4.227050 2.774731 2.136014 3.478724 14 C 3.669524 2.493697 1.335719 2.501653 3.764603 15 H 4.580465 3.498385 2.131176 2.794764 4.236789 16 H 4.034209 2.768681 2.133988 3.498781 4.627918 17 O 2.417721 1.595323 2.360963 2.832833 2.736628 18 S 3.036553 2.771642 3.081200 2.713287 2.115064 19 O 3.669116 3.853484 4.400774 3.899103 2.852402 6 7 8 9 10 6 C 0.000000 7 H 2.156534 0.000000 8 H 3.376055 2.510275 0.000000 9 H 2.171958 4.308577 4.874284 0.000000 10 H 1.089165 2.547096 4.317117 2.465881 0.000000 11 C 3.703129 5.282716 4.662393 2.680406 4.503449 12 H 4.084933 5.926831 5.597227 2.506153 4.691247 13 H 4.610593 5.953505 4.963750 3.759387 5.472670 14 C 4.172357 4.448256 2.710768 4.662048 5.227122 15 H 4.876573 5.416726 3.790644 4.967233 5.896677 16 H 4.811608 4.613008 2.535691 5.598531 5.858395 17 O 2.864289 3.153748 2.104564 3.681319 3.796260 18 S 2.727077 3.896886 3.580825 2.680322 3.445634 19 O 3.146661 4.307524 4.612195 3.051960 3.443832 11 12 13 14 15 11 C 0.000000 12 H 1.079314 0.000000 13 H 1.079487 1.799053 0.000000 14 C 2.983893 4.062847 2.755821 0.000000 15 H 2.762441 3.788600 2.164234 1.082236 0.000000 16 H 4.063158 5.142375 3.784019 1.080782 1.803965 17 O 3.952895 4.664430 4.498978 3.321097 4.173789 18 S 3.609987 3.979307 4.388479 4.205663 4.817833 19 O 4.750746 4.888985 5.637578 5.596199 6.228019 16 17 18 19 16 H 0.000000 17 O 3.670949 0.000000 18 S 4.841337 1.584171 0.000000 19 O 6.203453 2.704937 1.441022 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5922632 0.9660806 0.8687710 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6295033953 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000290 0.000002 0.000169 Rot= 1.000000 0.000033 -0.000045 -0.000025 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) = -0.151038198922E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9996 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=1.33D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=9.04D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.63D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=3.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=8.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=5.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=9.58D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.92D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002855679 0.001599464 0.001428612 2 6 -0.020084505 0.010422340 -0.020559178 3 6 0.000015304 0.001141635 -0.001071170 4 6 -0.000217501 0.000639091 -0.001123281 5 6 -0.013849999 -0.001626897 -0.021396610 6 6 -0.000795773 -0.003039719 0.001091364 7 1 0.002071600 -0.000074512 0.000629694 8 1 -0.000519879 0.000302063 -0.000399665 9 1 -0.000692830 -0.000264034 -0.000905488 10 1 0.001697506 0.000594544 0.001128007 11 6 0.000213825 0.000388599 0.001733877 12 1 -0.000149833 0.000093231 -0.000154859 13 1 0.000312120 -0.000048697 0.000601714 14 6 0.000516760 -0.001311629 0.001774591 15 1 0.000402796 -0.000354364 0.000666822 16 1 -0.000230023 -0.000065876 -0.000158045 17 8 0.019200989 -0.019878223 0.013607548 18 16 0.013717632 0.015704353 0.020428755 19 8 0.001247490 -0.004221369 0.002677311 ------------------------------------------------------------------- Cartesian Forces: Max 0.021396610 RMS 0.007794951 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0014228897 Current lowest Hessian eigenvalue = 0.0001626462 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010721 at pt 19 Maximum DWI gradient std dev = 0.004578428 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30312 NET REACTION COORDINATE UP TO THIS POINT = 2.12221 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096648 -1.577934 1.221215 2 6 0 0.586550 -1.475318 -0.084840 3 6 0 1.612695 -0.364554 -0.170521 4 6 0 1.103045 0.921913 0.373782 5 6 0 -0.238217 0.818572 1.011039 6 6 0 -0.522651 -0.408000 1.750840 7 1 0 -0.326857 -2.552746 1.629840 8 1 0 0.869369 -2.423738 -0.569720 9 1 0 -0.611257 1.744460 1.462213 10 1 0 -1.147948 -0.351255 2.639842 11 6 0 1.730990 2.092200 0.202502 12 1 0 1.359144 3.029568 0.587293 13 1 0 2.668283 2.196409 -0.323327 14 6 0 2.785855 -0.518650 -0.789160 15 1 0 3.498414 0.285267 -0.920220 16 1 0 3.125526 -1.456431 -1.205402 17 8 0 -0.488490 -0.927303 -1.060427 18 16 0 -1.313884 0.404927 -0.723762 19 8 0 -2.702544 0.472140 -0.337797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477521 0.000000 3 C 2.516163 1.514633 0.000000 4 C 2.899422 2.494758 1.486945 0.000000 5 C 2.409867 2.672661 2.494343 1.488543 0.000000 6 C 1.353044 2.395666 2.872842 2.511543 1.460372 7 H 1.081770 2.221551 3.433852 3.961762 3.428783 8 H 2.203639 1.102088 2.225339 3.483990 3.773343 9 H 3.370639 3.767636 3.472711 2.190913 1.095439 10 H 2.149994 3.419925 3.939475 3.438453 2.202068 11 C 4.224680 3.757591 2.487726 1.339112 2.480652 12 H 4.873425 4.619812 3.486923 2.133865 2.760367 13 H 4.927081 4.227537 2.774193 2.135478 3.482342 14 C 3.670492 2.499644 1.335201 2.501900 3.764822 15 H 4.580583 3.503780 2.130786 2.795988 4.239880 16 H 4.035547 2.775323 2.133502 3.498681 4.626339 17 O 2.404735 1.551709 2.350234 2.830113 2.720603 18 S 3.032546 2.748671 3.076206 2.704335 2.082713 19 O 3.663880 3.830760 4.398787 3.897583 2.830597 6 7 8 9 10 6 C 0.000000 7 H 2.157061 0.000000 8 H 3.374303 2.507122 0.000000 9 H 2.173531 4.309868 4.867739 0.000000 10 H 1.088366 2.557510 4.320422 2.463102 0.000000 11 C 3.705030 5.277077 4.661804 2.682148 4.494372 12 H 4.088015 5.923827 5.596169 2.509874 4.682780 13 H 4.611635 5.944762 4.964128 3.761355 5.462104 14 C 4.172536 4.435997 2.711168 4.661622 5.221195 15 H 4.876899 5.402760 3.791232 4.969369 5.887943 16 H 4.811213 4.599940 2.535748 5.596911 5.854049 17 O 2.859032 3.147336 2.079397 3.676561 3.802460 18 S 2.722233 3.906596 3.576544 2.658293 3.451547 19 O 3.144675 4.320349 4.604179 3.038472 3.458480 11 12 13 14 15 11 C 0.000000 12 H 1.079348 0.000000 13 H 1.079756 1.799229 0.000000 14 C 2.985410 4.064478 2.757240 0.000000 15 H 2.765736 3.792131 2.167455 1.082220 0.000000 16 H 4.064444 5.143738 3.785547 1.080771 1.803853 17 O 3.954552 4.667501 4.501790 3.310879 4.169579 18 S 3.602238 3.968966 4.384907 4.202991 4.817793 19 O 4.751078 4.888102 5.640842 5.595347 6.231052 16 17 18 19 16 H 0.000000 17 O 3.655422 0.000000 18 S 4.837871 1.602952 0.000000 19 O 6.199881 2.717107 1.442866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5964051 0.9694685 0.8698947 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8746928384 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000330 0.000002 0.000189 Rot= 1.000000 0.000044 -0.000042 -0.000030 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) = -0.195073068448E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9994 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=1.32D-02 Max=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.43D-03 Max=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.15D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=3.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=8.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=8.97D-08 Max=6.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.72D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001891900 0.001345887 0.000861598 2 6 -0.016250849 0.008184057 -0.016526840 3 6 -0.000307855 0.001026876 -0.001100985 4 6 -0.000701443 0.000580641 -0.001578064 5 6 -0.013541703 -0.001959813 -0.020448771 6 6 -0.000592771 -0.001923809 0.000751458 7 1 0.002032164 0.000004134 0.000580720 8 1 -0.000367750 0.000237182 -0.000288329 9 1 -0.000791303 -0.000238705 -0.001031053 10 1 0.001725036 0.000627705 0.001033942 11 6 0.000040290 0.000332103 0.002088816 12 1 -0.000183889 0.000091902 -0.000166155 13 1 0.000343181 -0.000067456 0.000727272 14 6 0.000498383 -0.001460302 0.002036612 15 1 0.000416664 -0.000388533 0.000708255 16 1 -0.000244556 -0.000082269 -0.000138661 17 8 0.014116084 -0.017845997 0.009646022 18 16 0.013985360 0.016373461 0.020089081 19 8 0.001716858 -0.004837065 0.002755081 ------------------------------------------------------------------- Cartesian Forces: Max 0.020448771 RMS 0.006960473 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009799 at pt 29 Maximum DWI gradient std dev = 0.005448818 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30294 NET REACTION COORDINATE UP TO THIS POINT = 2.42515 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098105 -1.576371 1.222006 2 6 0 0.571576 -1.467936 -0.100194 3 6 0 1.612185 -0.363559 -0.171713 4 6 0 1.101970 0.922506 0.371820 5 6 0 -0.252265 0.816450 0.989953 6 6 0 -0.523006 -0.409656 1.751265 7 1 0 -0.302302 -2.553468 1.637647 8 1 0 0.865776 -2.421446 -0.572733 9 1 0 -0.621749 1.741707 1.448567 10 1 0 -1.127143 -0.343250 2.653113 11 6 0 1.730908 2.092491 0.204959 12 1 0 1.356522 3.030722 0.585235 13 1 0 2.672911 2.195462 -0.313279 14 6 0 2.786356 -0.520296 -0.786825 15 1 0 3.503784 0.280309 -0.911128 16 1 0 3.122444 -1.457681 -1.206903 17 8 0 -0.479507 -0.940539 -1.054402 18 16 0 -1.308272 0.411574 -0.715925 19 8 0 -2.700980 0.467983 -0.335548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486083 0.000000 3 C 2.517630 1.519089 0.000000 4 C 2.899548 2.493657 1.486509 0.000000 5 C 2.408985 2.661870 2.493604 1.492410 0.000000 6 C 1.349770 2.397074 2.873850 2.513577 1.468412 7 H 1.081284 2.227585 3.425603 3.956854 3.431962 8 H 2.205518 1.104096 2.225499 3.482813 3.765100 9 H 3.366775 3.758256 3.471011 2.191274 1.096789 10 H 2.151180 3.425093 3.934969 3.431528 2.208262 11 C 4.223769 3.756835 2.487601 1.338757 2.485452 12 H 4.873061 4.617779 3.487044 2.134226 2.766766 13 H 4.925683 4.228652 2.773764 2.134861 3.486652 14 C 3.670260 2.504942 1.334768 2.502257 3.765242 15 H 4.579424 3.508820 2.130597 2.797692 4.243755 16 H 4.035545 2.780618 2.132979 3.498566 4.624554 17 O 2.394114 1.514410 2.342482 2.829508 2.705187 18 S 3.028532 2.728647 3.070191 2.693234 2.046728 19 O 3.657911 3.809567 4.395646 3.894790 2.806170 6 7 8 9 10 6 C 0.000000 7 H 2.158136 0.000000 8 H 3.372978 2.503522 0.000000 9 H 2.174796 4.311186 4.861093 0.000000 10 H 1.087530 2.568384 4.323969 2.460366 0.000000 11 C 3.705662 5.269866 4.661426 2.684140 4.482717 12 H 4.090044 5.919667 5.595343 2.514053 4.672088 13 H 4.611168 5.933831 4.964765 3.763613 5.448390 14 C 4.172052 4.421727 2.710874 4.661417 5.213444 15 H 4.876415 5.386357 3.791184 4.972310 5.876915 16 H 4.810241 4.584878 2.534475 5.595228 5.848134 17 O 2.855783 3.143258 2.057882 3.671448 3.810755 18 S 2.716264 3.916983 3.573933 2.631652 3.457309 19 O 3.141435 4.333166 4.596391 3.021364 3.473782 11 12 13 14 15 11 C 0.000000 12 H 1.079376 0.000000 13 H 1.080066 1.799408 0.000000 14 C 2.987350 4.066534 2.759067 0.000000 15 H 2.769972 3.796658 2.171540 1.082183 0.000000 16 H 4.066134 5.145483 3.787623 1.080792 1.803749 17 O 3.958686 4.672294 4.507938 3.303644 4.168645 18 S 3.593067 3.956525 4.381119 4.199928 4.817802 19 O 4.751085 4.886594 5.644766 5.593854 6.234229 16 17 18 19 16 H 0.000000 17 O 3.642079 0.000000 18 S 4.833882 1.621612 0.000000 19 O 6.195135 2.726835 1.444819 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6005385 0.9730677 0.8710127 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1149399154 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000379 -0.000001 0.000223 Rot= 1.000000 0.000058 -0.000034 -0.000034 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) = -0.232417520239E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 0.9993 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=1.31D-02 Max=9.48D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=5.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.88D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=3.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.98D-07 Max=7.77D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.25D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=8.19D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.55D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000722821 0.001140173 0.000497628 2 6 -0.011060407 0.005182026 -0.011394629 3 6 -0.000651761 0.000831537 -0.001103092 4 6 -0.001295915 0.000507043 -0.002041944 5 6 -0.012231044 -0.002050321 -0.018133490 6 6 -0.000241194 -0.000787964 0.000203774 7 1 0.001828017 0.000105657 0.000517608 8 1 -0.000193722 0.000140010 -0.000161373 9 1 -0.000826762 -0.000189864 -0.001066206 10 1 0.001624067 0.000621903 0.000824976 11 6 -0.000177896 0.000224469 0.002435923 12 1 -0.000214695 0.000078692 -0.000156307 13 1 0.000352346 -0.000081652 0.000841988 14 6 0.000454255 -0.001565407 0.002259377 15 1 0.000396565 -0.000400674 0.000705214 16 1 -0.000234171 -0.000100357 -0.000088382 17 8 0.007643475 -0.014523484 0.004899172 18 16 0.013368378 0.016258055 0.018216558 19 8 0.002183287 -0.005389843 0.002743207 ------------------------------------------------------------------- Cartesian Forces: Max 0.018216558 RMS 0.005784591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007795 at pt 33 Maximum DWI gradient std dev = 0.006712407 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30256 NET REACTION COORDINATE UP TO THIS POINT = 2.72772 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098259 -1.574657 1.222648 2 6 0 0.559803 -1.462754 -0.112614 3 6 0 1.611077 -0.362630 -0.173220 4 6 0 1.099818 0.923139 0.368749 5 6 0 -0.267524 0.813910 0.967387 6 6 0 -0.522892 -0.410247 1.750976 7 1 0 -0.275862 -2.552961 1.646571 8 1 0 0.863870 -2.420206 -0.574595 9 1 0 -0.634745 1.739098 1.431801 10 1 0 -1.103919 -0.333632 2.666099 11 6 0 1.730488 2.092689 0.208511 12 1 0 1.352757 3.031903 0.583080 13 1 0 2.678812 2.194141 -0.299094 14 6 0 2.786919 -0.522474 -0.783612 15 1 0 3.509973 0.274149 -0.900148 16 1 0 3.118993 -1.459575 -1.207677 17 8 0 -0.474782 -0.953529 -1.051452 18 16 0 -1.301751 0.419683 -0.707425 19 8 0 -2.698589 0.462219 -0.332756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492814 0.000000 3 C 2.517794 1.522867 0.000000 4 C 2.898882 2.493153 1.486041 0.000000 5 C 2.408124 2.652182 2.492864 1.496637 0.000000 6 C 1.347328 2.398534 2.873782 2.514291 1.475732 7 H 1.080894 2.231955 3.416099 3.950771 3.434702 8 H 2.206972 1.105711 2.225542 3.481885 3.757295 9 H 3.363411 3.750202 3.469448 2.191934 1.098410 10 H 2.152916 3.429889 3.928585 3.422535 2.214053 11 C 4.221637 3.756966 2.487683 1.338383 2.490627 12 H 4.871846 4.616785 3.487344 2.134666 2.773535 13 H 4.922567 4.230585 2.773622 2.134170 3.491405 14 C 3.668300 2.508866 1.334441 2.502808 3.765839 15 H 4.576427 3.512911 2.130661 2.800025 4.248354 16 H 4.033663 2.783635 2.132416 3.498502 4.622568 17 O 2.387278 1.486974 2.339072 2.831646 2.691190 18 S 3.025056 2.713438 3.062997 2.679394 2.007494 19 O 3.651007 3.790923 4.390791 3.890045 2.779233 6 7 8 9 10 6 C 0.000000 7 H 2.159432 0.000000 8 H 3.372139 2.500038 0.000000 9 H 2.175791 4.312388 4.855026 0.000000 10 H 1.086698 2.578864 4.327596 2.457605 0.000000 11 C 3.704269 5.260753 4.661598 2.686223 4.467733 12 H 4.090286 5.913891 5.595061 2.518300 4.658438 13 H 4.608311 5.920362 4.966096 3.765995 5.430567 14 C 4.170322 4.405598 2.709833 4.661604 5.203345 15 H 4.874512 5.367576 3.790435 4.976218 5.863064 16 H 4.808123 4.568070 2.531637 5.593648 5.840110 17 O 2.855008 3.142782 2.042185 3.666384 3.821031 18 S 2.709084 3.928149 3.573867 2.600392 3.462266 19 O 3.136365 4.344956 4.588896 3.000589 3.488478 11 12 13 14 15 11 C 0.000000 12 H 1.079401 0.000000 13 H 1.080404 1.799582 0.000000 14 C 2.989888 4.069185 2.761602 0.000000 15 H 2.775388 3.802467 2.176802 1.082126 0.000000 16 H 4.068429 5.147793 3.790637 1.080862 1.803673 17 O 3.966127 4.679237 4.518741 3.300945 4.172332 18 S 3.582228 3.941511 4.377250 4.196509 4.817781 19 O 4.750592 4.884202 5.649524 5.591394 6.237271 16 17 18 19 16 H 0.000000 17 O 3.632590 0.000000 18 S 4.829580 1.639495 0.000000 19 O 6.188945 2.732432 1.446839 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6044865 0.9768799 0.8721282 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3378732926 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000424 -0.000005 0.000279 Rot= 1.000000 0.000075 -0.000017 -0.000037 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) = -0.262033736709E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9992 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=1.30D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=3.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.02D-05 Max=4.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.31D-05 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.50D-06 Max=2.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=6.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=7.12D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.39D-08 Max=9.58D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000483902 0.001005720 0.000398055 2 6 -0.006253248 0.002377556 -0.006764896 3 6 -0.000965903 0.000555504 -0.001112498 4 6 -0.001818046 0.000422873 -0.002419794 5 6 -0.009891394 -0.001743348 -0.014497154 6 6 0.000203664 0.000172450 -0.000407030 7 1 0.001484976 0.000202573 0.000452448 8 1 -0.000059009 0.000045035 -0.000060106 9 1 -0.000757510 -0.000119080 -0.000956977 10 1 0.001378949 0.000567442 0.000533536 11 6 -0.000400530 0.000087452 0.002722468 12 1 -0.000232957 0.000052281 -0.000114334 13 1 0.000324676 -0.000084560 0.000916315 14 6 0.000392365 -0.001598558 0.002415298 15 1 0.000337129 -0.000381563 0.000648256 16 1 -0.000190059 -0.000118739 -0.000002041 17 8 0.001727248 -0.010841104 0.000969920 18 16 0.011715493 0.015210995 0.014629193 19 8 0.002520255 -0.005812931 0.002649343 ------------------------------------------------------------------- Cartesian Forces: Max 0.015210995 RMS 0.004570361 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005160 at pt 33 Maximum DWI gradient std dev = 0.007473355 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30211 NET REACTION COORDINATE UP TO THIS POINT = 3.02982 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096440 -1.572617 1.223417 2 6 0 0.551476 -1.460143 -0.122005 3 6 0 1.609095 -0.361931 -0.175276 4 6 0 1.096323 0.923793 0.364236 5 6 0 -0.282695 0.811529 0.945092 6 6 0 -0.521942 -0.409533 1.749642 7 1 0 -0.249033 -2.550674 1.656848 8 1 0 0.863283 -2.420278 -0.575568 9 1 0 -0.648971 1.737137 1.413676 10 1 0 -1.080013 -0.322722 2.677142 11 6 0 1.729591 2.092734 0.213589 12 1 0 1.347625 3.032846 0.581641 13 1 0 2.685881 2.192618 -0.279882 14 6 0 2.787540 -0.525339 -0.779187 15 1 0 3.516592 0.266874 -0.887384 16 1 0 3.115747 -1.462446 -1.206534 17 8 0 -0.475224 -0.965903 -1.051586 18 16 0 -1.294601 0.429307 -0.699165 19 8 0 -2.695168 0.454190 -0.329272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497533 0.000000 3 C 2.516139 1.525604 0.000000 4 C 2.897057 2.493279 1.485630 0.000000 5 C 2.407552 2.644811 2.492208 1.500562 0.000000 6 C 1.345633 2.399806 2.872089 2.513144 1.481733 7 H 1.080621 2.234813 3.405865 3.943697 3.436879 8 H 2.208155 1.106708 2.225593 3.481430 3.751033 9 H 3.360946 3.744595 3.468389 2.192921 1.100218 10 H 2.154755 3.433759 3.920348 3.411711 2.218612 11 C 4.217693 3.758126 2.488195 1.337963 2.495171 12 H 4.869034 4.616917 3.487951 2.135070 2.779261 13 H 4.917135 4.233589 2.774191 2.133425 3.495770 14 C 3.663954 2.511122 1.334220 2.503520 3.766523 15 H 4.570909 3.515723 2.130971 2.802819 4.253139 16 H 4.029261 2.784187 2.131813 3.498504 4.620591 17 O 2.384789 1.470547 2.340318 2.836417 2.680121 18 S 3.023179 2.703911 3.054827 2.663054 1.968154 19 O 3.643099 3.774695 4.383657 3.882896 2.751676 6 7 8 9 10 6 C 0.000000 7 H 2.160457 0.000000 8 H 3.371728 2.497586 0.000000 9 H 2.176512 4.313282 4.850578 0.000000 10 H 1.085926 2.587527 4.330851 2.454621 0.000000 11 C 3.700027 5.249684 4.662675 2.687790 4.449427 12 H 4.087724 5.906021 5.595560 2.521416 4.641594 13 H 4.602205 5.904529 4.968713 3.767869 5.408594 14 C 4.166660 4.388283 2.708325 4.662301 5.190880 15 H 4.870440 5.347113 3.789204 4.980809 5.846558 16 H 4.804205 4.550268 2.527678 5.592489 5.829778 17 O 2.856327 3.146153 2.033077 3.662530 3.831822 18 S 2.701353 3.940089 3.576573 2.567363 3.465696 19 O 3.129027 4.354016 4.581026 2.978379 3.500120 11 12 13 14 15 11 C 0.000000 12 H 1.079431 0.000000 13 H 1.080732 1.799759 0.000000 14 C 2.993186 4.072577 2.765308 0.000000 15 H 2.781956 3.809600 2.183490 1.082046 0.000000 16 H 4.071546 5.150871 3.795124 1.080979 1.803630 17 O 3.977076 4.688305 4.534795 3.303624 4.181064 18 S 3.570132 3.924314 4.373706 4.193045 4.817612 19 O 4.749528 4.880923 5.655109 5.587664 6.239594 16 17 18 19 16 H 0.000000 17 O 3.628449 0.000000 18 S 4.825694 1.655955 0.000000 19 O 6.181409 2.732499 1.448802 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6079263 0.9808190 0.8732643 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5341931729 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000443 -0.000007 0.000363 Rot= 1.000000 0.000084 0.000010 -0.000035 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) = -0.284529456254E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9992 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=1.30D-02 Max=9.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=5.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.22D-05 Max=4.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.27D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.69D-06 Max=2.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.52D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.73D-08 Max=4.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.28D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001448657 0.000954248 0.000430327 2 6 -0.003323448 0.000643595 -0.003887801 3 6 -0.001205957 0.000257879 -0.001189214 4 6 -0.001978724 0.000336739 -0.002550417 5 6 -0.006846301 -0.001017580 -0.010020299 6 6 0.000638474 0.000789634 -0.000826340 7 1 0.001097231 0.000257121 0.000378416 8 1 -0.000017939 -0.000013049 -0.000026166 9 1 -0.000571115 -0.000039792 -0.000699972 10 1 0.001025759 0.000462128 0.000252344 11 6 -0.000532229 -0.000019987 0.002860355 12 1 -0.000224020 0.000016925 -0.000032084 13 1 0.000250784 -0.000067194 0.000906821 14 6 0.000314577 -0.001554610 0.002477083 15 1 0.000249796 -0.000331076 0.000553232 16 1 -0.000116141 -0.000135276 0.000107403 17 8 -0.001951118 -0.007673250 -0.000862070 18 16 0.009136407 0.013153572 0.009687016 19 8 0.002605305 -0.006020028 0.002441367 ------------------------------------------------------------------- Cartesian Forces: Max 0.013153572 RMS 0.003449262 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003185 at pt 33 Maximum DWI gradient std dev = 0.007826167 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30202 NET REACTION COORDINATE UP TO THIS POINT = 3.33184 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092148 -1.569963 1.224453 2 6 0 0.545034 -1.459437 -0.129747 3 6 0 1.605891 -0.361601 -0.178381 4 6 0 1.091760 0.924449 0.358228 5 6 0 -0.295806 0.810322 0.925657 6 6 0 -0.519730 -0.407424 1.747317 7 1 0 -0.222817 -2.546374 1.668195 8 1 0 0.862333 -2.421356 -0.576897 9 1 0 -0.661756 1.736503 1.397505 10 1 0 -1.057669 -0.311476 2.685006 11 6 0 1.728278 2.092683 0.220625 12 1 0 1.341388 3.033148 0.582718 13 1 0 2.693516 2.191554 -0.255889 14 6 0 2.788221 -0.529104 -0.773125 15 1 0 3.523120 0.258688 -0.872797 16 1 0 3.113636 -1.466742 -1.201794 17 8 0 -0.480534 -0.977616 -1.053406 18 16 0 -1.287436 0.440182 -0.692640 19 8 0 -2.690648 0.443055 -0.325034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500692 0.000000 3 C 2.512254 1.527425 0.000000 4 C 2.893799 2.493981 1.485330 0.000000 5 C 2.407595 2.640587 2.491737 1.503442 0.000000 6 C 1.344511 2.400796 2.868567 2.510050 1.485993 7 H 1.080443 2.236878 3.395180 3.935827 3.438618 8 H 2.209245 1.107208 2.225822 3.481595 3.747359 9 H 3.359631 3.742042 3.468095 2.194162 1.101985 10 H 2.156209 3.436467 3.911016 3.400213 2.221300 11 C 4.211484 3.760370 2.489517 1.337483 2.497685 12 H 4.863690 4.617911 3.489062 2.135257 2.781900 13 H 4.909211 4.238116 2.776245 2.132679 3.498557 14 C 3.656533 2.512238 1.334047 2.504148 3.767114 15 H 4.562082 3.517538 2.131371 2.805383 4.257104 16 H 4.021738 2.783352 2.131198 3.498492 4.619022 17 O 2.385448 1.461878 2.344848 2.843003 2.673488 18 S 3.024012 2.698768 3.046089 2.645640 1.933707 19 O 3.633918 3.758624 4.373697 3.873654 2.726607 6 7 8 9 10 6 C 0.000000 7 H 2.160907 0.000000 8 H 3.371645 2.496721 0.000000 9 H 2.176916 4.313812 4.848598 0.000000 10 H 1.085286 2.593386 4.333360 2.451249 0.000000 11 C 3.692541 5.236704 4.665024 2.687782 4.428843 12 H 4.081371 5.895427 5.596947 2.521459 4.621861 13 H 4.592654 5.886855 4.973452 3.768108 5.383810 14 C 4.160525 4.369871 2.707059 4.663363 5.176572 15 H 4.863470 5.325135 3.788138 4.985118 5.828094 16 H 4.797995 4.531485 2.523915 5.592023 5.817356 17 O 2.858444 3.151909 2.028482 3.661454 3.840905 18 S 2.694662 3.953033 3.580964 2.537840 3.467892 19 O 3.119430 4.358880 4.570773 2.959147 3.506605 11 12 13 14 15 11 C 0.000000 12 H 1.079477 0.000000 13 H 1.080984 1.799942 0.000000 14 C 2.997464 4.076920 2.771008 0.000000 15 H 2.789367 3.817867 2.191983 1.081956 0.000000 16 H 4.075782 5.155032 3.801890 1.081118 1.803615 17 O 3.991083 4.699205 4.555685 3.311266 4.194081 18 S 3.557997 3.906498 4.371046 4.190105 4.817349 19 O 4.748255 4.877491 5.661383 5.582463 6.240590 16 17 18 19 16 H 0.000000 17 O 3.630333 0.000000 18 S 4.823384 1.670747 0.000000 19 O 6.172985 2.726433 1.450568 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6105321 0.9847471 0.8744632 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7059429647 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000439 -0.000002 0.000485 Rot= 1.000000 0.000074 0.000045 -0.000026 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) = -0.300942724745E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9991 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=1.29D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.29D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.40D-05 Max=4.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.22D-07 Max=9.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=3.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.58D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=8.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=1.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001912663 0.000948907 0.000393797 2 6 -0.002101223 -0.000001343 -0.002518387 3 6 -0.001312224 0.000050407 -0.001336115 4 6 -0.001608728 0.000281155 -0.002291192 5 6 -0.003813040 -0.000142515 -0.005698507 6 6 0.000963522 0.001029387 -0.000854954 7 1 0.000761599 0.000259716 0.000278648 8 1 -0.000053945 -0.000028820 -0.000051032 9 1 -0.000325523 0.000023736 -0.000390058 10 1 0.000663747 0.000323445 0.000072245 11 6 -0.000452627 -0.000043791 0.002769733 12 1 -0.000175534 -0.000016706 0.000084632 13 1 0.000145302 -0.000026847 0.000780645 14 6 0.000234726 -0.001458253 0.002417486 15 1 0.000162014 -0.000266358 0.000454291 16 1 -0.000036205 -0.000145963 0.000205514 17 8 -0.003455970 -0.005130149 -0.000943320 18 16 0.006096248 0.010266986 0.004574469 19 8 0.002395198 -0.005922993 0.002052106 ------------------------------------------------------------------- Cartesian Forces: Max 0.010266986 RMS 0.002452405 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002016 at pt 33 Maximum DWI gradient std dev = 0.009033688 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30174 NET REACTION COORDINATE UP TO THIS POINT = 3.63358 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085497 -1.566384 1.225542 2 6 0 0.538656 -1.459429 -0.137278 3 6 0 1.601256 -0.361547 -0.183186 4 6 0 1.087233 0.925198 0.351335 5 6 0 -0.304953 0.811200 0.911355 6 6 0 -0.515835 -0.403995 1.744687 7 1 0 -0.197738 -2.540309 1.679361 8 1 0 0.858930 -2.422638 -0.580156 9 1 0 -0.670277 1.737720 1.386229 10 1 0 -1.038306 -0.301261 2.689858 11 6 0 1.727190 2.092772 0.229832 12 1 0 1.335498 3.032385 0.589204 13 1 0 2.700681 2.192118 -0.229675 14 6 0 2.789044 -0.534058 -0.765064 15 1 0 3.529365 0.249616 -0.855942 16 1 0 3.113505 -1.472953 -1.192012 17 8 0 -0.490099 -0.988171 -1.055224 18 16 0 -1.281181 0.451509 -0.689329 19 8 0 -2.685294 0.428045 -0.320311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502759 0.000000 3 C 2.506248 1.528584 0.000000 4 C 2.889206 2.495220 1.485142 0.000000 5 C 2.408273 2.639519 2.491383 1.504925 0.000000 6 C 1.343820 2.401601 2.863664 2.505596 1.488493 7 H 1.080314 2.238472 3.384148 3.927408 3.440049 8 H 2.210352 1.107469 2.226370 3.482499 3.746589 9 H 3.359299 3.742239 3.468407 2.195458 1.103361 10 H 2.156989 3.438148 3.901961 3.389809 2.222262 11 C 4.203177 3.763710 2.492013 1.336989 2.497300 12 H 4.855186 4.619429 3.490844 2.135054 2.780023 13 H 4.899671 4.244606 2.780666 2.132105 3.498960 14 C 3.645709 2.512901 1.333860 2.504384 3.767349 15 H 4.549468 3.518757 2.131602 2.806766 4.259191 16 H 4.010849 2.782534 2.130693 3.498404 4.618156 17 O 2.387452 1.457068 2.350930 2.850853 2.671974 18 S 3.027918 2.695969 3.037381 2.629970 1.909080 19 O 3.623032 3.740310 4.360822 3.863966 2.707367 6 7 8 9 10 6 C 0.000000 7 H 2.160854 0.000000 8 H 3.371912 2.497161 0.000000 9 H 2.176990 4.314017 4.849094 0.000000 10 H 1.084840 2.596342 4.335059 2.447925 0.000000 11 C 3.682363 5.222253 4.668927 2.685361 4.408071 12 H 4.070785 5.881681 5.599267 2.516852 4.600097 13 H 4.580817 5.868655 4.981049 3.765764 5.359163 14 C 4.151867 4.349842 2.706707 4.664326 5.161326 15 H 4.853259 5.301201 3.787904 4.987863 5.808595 16 H 4.789466 4.510916 2.521781 5.592205 5.803388 17 O 2.860319 3.157937 2.025651 3.663828 3.846819 18 S 2.691111 3.966802 3.585068 2.517038 3.470527 19 O 3.108547 4.358641 4.555814 2.947511 3.507930 11 12 13 14 15 11 C 0.000000 12 H 1.079557 0.000000 13 H 1.081064 1.800093 0.000000 14 C 3.002930 4.082445 2.779655 0.000000 15 H 2.797135 3.826918 2.202780 1.081887 0.000000 16 H 4.081410 5.160631 3.811727 1.081241 1.803642 17 O 4.007487 4.711880 4.580048 3.323129 4.210453 18 S 3.548083 3.891346 4.369922 4.188533 4.817662 19 O 4.748051 4.876123 5.668236 5.576005 6.240251 16 17 18 19 16 H 0.000000 17 O 3.638638 0.000000 18 S 4.823848 1.682964 0.000000 19 O 6.164393 2.713788 1.451985 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6120956 0.9883089 0.8756554 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8504590422 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000433 0.000005 0.000633 Rot= 1.000000 0.000041 0.000080 -0.000009 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) = -0.312557263033E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9991 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=1.29D-02 Max=9.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=7.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.52D-05 Max=5.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.36D-08 Max=4.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=7.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001811956 0.000917441 0.000233996 2 6 -0.001618630 -0.000009121 -0.001821082 3 6 -0.001192129 0.000005937 -0.001423434 4 6 -0.000894269 0.000298812 -0.001698822 5 6 -0.001604279 0.000450606 -0.002671829 6 6 0.001126542 0.000996142 -0.000564406 7 1 0.000504421 0.000222244 0.000165596 8 1 -0.000099879 -0.000015970 -0.000084168 9 1 -0.000126641 0.000052142 -0.000166469 10 1 0.000397953 0.000196826 0.000012875 11 6 -0.000129295 -0.000005947 0.002448016 12 1 -0.000091588 -0.000036283 0.000198650 13 1 0.000061564 0.000017212 0.000559178 14 6 0.000179930 -0.001327886 0.002212187 15 1 0.000100719 -0.000212878 0.000372454 16 1 0.000014548 -0.000143457 0.000252886 17 8 -0.003666247 -0.003048575 -0.000450275 18 16 0.003304182 0.007087229 0.000947184 19 8 0.001921142 -0.005444477 0.001477462 ------------------------------------------------------------------- Cartesian Forces: Max 0.007087229 RMS 0.001697611 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000949 at pt 33 Maximum DWI gradient std dev = 0.009988124 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30119 NET REACTION COORDINATE UP TO THIS POINT = 3.93477 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077741 -1.561860 1.226169 2 6 0 0.531684 -1.458839 -0.145028 3 6 0 1.595738 -0.361324 -0.189679 4 6 0 1.084214 0.926346 0.344785 5 6 0 -0.309649 0.814051 0.902203 6 6 0 -0.510157 -0.399515 1.742688 7 1 0 -0.175248 -2.533302 1.688355 8 1 0 0.852443 -2.423035 -0.585867 9 1 0 -0.673926 1.740621 1.379611 10 1 0 -1.021353 -0.292687 2.693265 11 6 0 1.727693 2.093198 0.240711 12 1 0 1.332828 3.030538 0.602938 13 1 0 2.706919 2.194692 -0.205707 14 6 0 2.790201 -0.540262 -0.755255 15 1 0 3.535810 0.239379 -0.836788 16 1 0 3.115096 -1.481133 -1.177716 17 8 0 -0.502688 -0.996339 -1.056271 18 16 0 -1.276866 0.461822 -0.689261 19 8 0 -2.680073 0.409545 -0.315914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504058 0.000000 3 C 2.499289 1.529296 0.000000 4 C 2.884119 2.496860 1.485060 0.000000 5 C 2.409085 2.640182 2.490826 1.505383 0.000000 6 C 1.343437 2.402305 2.858373 2.500811 1.489752 7 H 1.080196 2.239535 3.373558 3.919258 3.441057 8 H 2.211411 1.107656 2.227130 3.483990 3.747472 9 H 3.359370 3.743603 3.468749 2.196580 1.104150 10 H 2.157215 3.439147 3.894258 3.381539 2.222452 11 C 4.194063 3.767784 2.495461 1.336578 2.494905 12 H 4.844404 4.621233 3.493150 2.134497 2.774906 13 H 4.890427 4.252483 2.787148 2.131881 3.497615 14 C 3.632464 2.513377 1.333655 2.504280 3.767015 15 H 4.534094 3.519553 2.131542 2.806843 4.259331 16 H 3.997422 2.782258 2.130407 3.498349 4.617663 17 O 2.389545 1.454027 2.357460 2.859709 2.674024 18 S 3.033490 2.693693 3.029688 2.619109 1.895345 19 O 3.610622 3.719603 4.346578 3.856613 2.695616 6 7 8 9 10 6 C 0.000000 7 H 2.160593 0.000000 8 H 3.372460 2.498078 0.000000 9 H 2.176885 4.313980 4.850664 0.000000 10 H 1.084587 2.597324 4.336151 2.445554 0.000000 11 C 3.671175 5.207817 4.673933 2.681264 4.389159 12 H 4.057202 5.865897 5.602276 2.508818 4.577713 13 H 4.568996 5.852203 4.990692 3.761585 5.337705 14 C 4.141484 4.328663 2.707108 4.664789 5.146020 15 H 4.840634 5.275989 3.788386 4.988791 5.788964 16 H 4.779238 4.488629 2.521321 5.592522 5.788532 17 O 2.861893 3.162664 2.023146 3.667942 3.850086 18 S 2.691490 3.979621 3.587067 2.505812 3.475061 19 O 3.098541 4.353343 4.535974 2.944689 3.507084 11 12 13 14 15 11 C 0.000000 12 H 1.079692 0.000000 13 H 1.080959 1.800187 0.000000 14 C 3.009315 4.088916 2.790862 0.000000 15 H 2.804806 3.836211 2.215530 1.081860 0.000000 16 H 4.088112 5.167435 3.824016 1.081327 1.803716 17 O 4.025171 4.726292 4.605184 3.337924 4.229024 18 S 3.543108 3.883116 4.371179 4.189220 4.820073 19 O 4.751097 4.880294 5.676141 5.569475 6.239990 16 17 18 19 16 H 0.000000 17 O 3.652141 0.000000 18 S 4.827317 1.691237 0.000000 19 O 6.156407 2.695487 1.452966 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6130044 0.9909370 0.8765701 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9581478962 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000444 0.000009 0.000738 Rot= 1.000000 -0.000001 0.000102 0.000017 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) = -0.320876606351E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9991 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=1.28D-02 Max=9.25D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.20D-03 Max=7.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.59D-05 Max=5.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.42D-07 Max=9.30D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.84D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.22D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=7.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=1.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001362312 0.000824901 0.000032079 2 6 -0.001279271 0.000187734 -0.001360732 3 6 -0.000854824 0.000074289 -0.001300293 4 6 -0.000273852 0.000364405 -0.001093665 5 6 -0.000499214 0.000615421 -0.001256191 6 6 0.001121652 0.000871574 -0.000258921 7 1 0.000316154 0.000164292 0.000075825 8 1 -0.000110259 0.000006312 -0.000091181 9 1 -0.000029621 0.000054242 -0.000075097 10 1 0.000262207 0.000123393 0.000014065 11 6 0.000288517 0.000009764 0.002008498 12 1 -0.000001244 -0.000043741 0.000247545 13 1 0.000045809 0.000032320 0.000345731 14 6 0.000149988 -0.001161320 0.001888419 15 1 0.000070000 -0.000182025 0.000304976 16 1 0.000020694 -0.000125444 0.000239539 17 8 -0.003141491 -0.001542063 -0.000154315 18 16 0.001265330 0.004358039 -0.000448989 19 8 0.001287113 -0.004632094 0.000882707 ------------------------------------------------------------------- Cartesian Forces: Max 0.004632094 RMS 0.001190845 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000323 at pt 26 Maximum DWI gradient std dev = 0.010281841 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30162 NET REACTION COORDINATE UP TO THIS POINT = 4.23638 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070401 -1.556542 1.225846 2 6 0 0.524442 -1.456929 -0.152974 3 6 0 1.590388 -0.360502 -0.196945 4 6 0 1.083191 0.928225 0.339109 5 6 0 -0.311298 0.818142 0.895713 6 6 0 -0.502964 -0.394094 1.741466 7 1 0 -0.156541 -2.526004 1.694158 8 1 0 0.844180 -2.421924 -0.593238 9 1 0 -0.674533 1.744758 1.374667 10 1 0 -1.004488 -0.284617 2.696716 11 6 0 1.731140 2.093716 0.252596 12 1 0 1.335673 3.028098 0.622217 13 1 0 2.713861 2.197587 -0.185158 14 6 0 2.791879 -0.547557 -0.744263 15 1 0 3.543343 0.227425 -0.815818 16 1 0 3.117054 -1.490962 -1.160963 17 8 0 -0.516205 -1.001561 -1.057062 18 16 0 -1.275108 0.470140 -0.690688 19 8 0 -2.676264 0.388683 -0.312427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504960 0.000000 3 C 2.492602 1.529813 0.000000 4 C 2.879434 2.498661 1.485065 0.000000 5 C 2.409593 2.640862 2.489881 1.505498 0.000000 6 C 1.343227 2.402932 2.853189 2.496201 1.490487 7 H 1.080089 2.240213 3.364139 3.912134 3.441624 8 H 2.212332 1.107826 2.227854 3.485670 3.748350 9 H 3.359420 3.744600 3.468710 2.197431 1.104516 10 H 2.157260 3.439865 3.887469 3.374566 2.222656 11 C 4.185349 3.771961 2.499017 1.336298 2.492437 12 H 4.833253 4.623255 3.495500 2.133862 2.769697 13 H 4.882267 4.260291 2.793948 2.131952 3.496103 14 C 3.618291 2.513534 1.333465 2.504245 3.766213 15 H 4.517752 3.519969 2.131360 2.806657 4.258702 16 H 3.982591 2.781877 2.130253 3.498468 4.616868 17 O 2.391321 1.451786 2.363999 2.869048 2.677057 18 S 3.038398 2.690931 3.024039 2.613790 1.888572 19 O 3.597319 3.698139 4.333467 3.853455 2.690187 6 7 8 9 10 6 C 0.000000 7 H 2.160390 0.000000 8 H 3.373089 2.498891 0.000000 9 H 2.176848 4.313907 4.851842 0.000000 10 H 1.084442 2.597682 4.336986 2.444390 0.000000 11 C 3.660213 5.194541 4.679010 2.677327 4.371939 12 H 4.042859 5.850112 5.605501 2.500814 4.555653 13 H 4.558141 5.838094 5.000211 3.757569 5.319084 14 C 4.130181 4.307358 2.707322 4.664825 5.130485 15 H 4.826861 5.250762 3.788677 4.989088 5.769129 16 H 4.767782 4.465362 2.520905 5.592444 5.772700 17 O 2.863730 3.165833 2.020696 3.671599 3.852697 18 S 2.694157 3.989431 3.586769 2.500206 3.481005 19 O 3.091028 4.344052 4.513523 2.948246 3.507579 11 12 13 14 15 11 C 0.000000 12 H 1.079854 0.000000 13 H 1.080814 1.800280 0.000000 14 C 3.015829 4.095500 2.802588 0.000000 15 H 2.812229 3.845195 2.228746 1.081858 0.000000 16 H 4.094975 5.174452 3.836684 1.081383 1.803802 17 O 4.043081 4.742107 4.629048 3.353712 4.248357 18 S 3.544476 3.883689 4.376242 4.192727 4.826182 19 O 4.759370 4.892414 5.686983 5.564496 6.242029 16 17 18 19 16 H 0.000000 17 O 3.667544 0.000000 18 S 4.833029 1.695897 0.000000 19 O 6.149441 2.674531 1.453602 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6142680 0.9922900 0.8768875 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0278076750 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000498 0.000007 0.000770 Rot= 1.000000 -0.000026 0.000111 0.000054 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) = -0.326935698071E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9991 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=1.28D-02 Max=8.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.64D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=2.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=8.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.14D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=7.52D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000867627 0.000703685 -0.000129405 2 6 -0.000924592 0.000317540 -0.001007379 3 6 -0.000459809 0.000133911 -0.001003087 4 6 0.000064882 0.000405863 -0.000693114 5 6 -0.000087802 0.000578304 -0.000746362 6 6 0.000979840 0.000758201 -0.000117451 7 1 0.000184953 0.000113135 0.000021986 8 1 -0.000089490 0.000021116 -0.000076207 9 1 0.000002129 0.000051061 -0.000051867 10 1 0.000199035 0.000091393 0.000013119 11 6 0.000616698 -0.000046824 0.001565006 12 1 0.000064825 -0.000048831 0.000217278 13 1 0.000063932 0.000012687 0.000218935 14 6 0.000124279 -0.000955316 0.001518172 15 1 0.000049041 -0.000161106 0.000240470 16 1 0.000006841 -0.000100673 0.000194410 17 8 -0.002235607 -0.000618189 -0.000147122 18 16 -0.000081882 0.002411204 -0.000487160 19 8 0.000655101 -0.003667160 0.000469778 ------------------------------------------------------------------- Cartesian Forces: Max 0.003667160 RMS 0.000832936 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000159 at pt 25 Maximum DWI gradient std dev = 0.012480484 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30205 NET REACTION COORDINATE UP TO THIS POINT = 4.53844 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064358 -1.550436 1.224307 2 6 0 0.517643 -1.453748 -0.160971 3 6 0 1.586081 -0.359113 -0.203893 4 6 0 1.083840 0.930841 0.334026 5 6 0 -0.311361 0.823208 0.889710 6 6 0 -0.494861 -0.387565 1.740384 7 1 0 -0.142080 -2.518412 1.696951 8 1 0 0.835801 -2.419477 -0.601156 9 1 0 -0.673562 1.750159 1.369163 10 1 0 -0.986749 -0.275748 2.700232 11 6 0 1.738297 2.093677 0.265084 12 1 0 1.344691 3.025476 0.643448 13 1 0 2.723914 2.198243 -0.165706 14 6 0 2.794224 -0.555675 -0.732539 15 1 0 3.552231 0.213767 -0.793990 16 1 0 3.118637 -1.502024 -1.143229 17 8 0 -0.528335 -1.003814 -1.058614 18 16 0 -1.276369 0.476185 -0.692012 19 8 0 -2.674887 0.366453 -0.309504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505679 0.000000 3 C 2.486554 1.530237 0.000000 4 C 2.875360 2.500373 1.485121 0.000000 5 C 2.409803 2.641156 2.488802 1.505641 0.000000 6 C 1.343107 2.403551 2.848041 2.491653 1.491070 7 H 1.080005 2.240674 3.355938 3.906122 3.441906 8 H 2.213105 1.107980 2.228415 3.487222 3.748822 9 H 3.359470 3.745036 3.468359 2.198011 1.104673 10 H 2.157311 3.440547 3.880766 3.367808 2.223026 11 C 4.177228 3.775678 2.501858 1.336134 2.491053 12 H 4.823047 4.625423 3.497385 2.133373 2.766430 13 H 4.874340 4.266696 2.799320 2.132108 3.495357 14 C 3.604204 2.513175 1.333309 2.504536 3.765324 15 H 4.501739 3.519950 2.131233 2.807057 4.258358 16 H 3.967244 2.780707 2.130100 3.498787 4.615672 17 O 2.392864 1.449921 2.370008 2.877750 2.679749 18 S 3.041125 2.687958 3.021523 2.613437 1.885076 19 O 3.583560 3.677966 4.323592 3.854957 2.689423 6 7 8 9 10 6 C 0.000000 7 H 2.160289 0.000000 8 H 3.373742 2.499467 0.000000 9 H 2.177063 4.314002 4.852442 0.000000 10 H 1.084328 2.597995 4.337790 2.444204 0.000000 11 C 3.649667 5.182415 4.683314 2.674707 4.355456 12 H 4.029401 5.835671 5.608522 2.495284 4.534761 13 H 4.547537 5.824968 5.007786 3.754923 5.301251 14 C 4.118457 4.286798 2.706740 4.664714 5.114492 15 H 4.812858 5.226617 3.788159 4.989695 5.749049 16 H 4.755482 4.442065 2.519306 5.591921 5.755879 17 O 2.866229 3.168018 2.018473 3.674174 3.856053 18 S 2.696918 3.995168 3.585300 2.496964 3.486632 19 O 3.085952 4.331677 4.491258 2.955988 3.510092 11 12 13 14 15 11 C 0.000000 12 H 1.079969 0.000000 13 H 1.080720 1.800361 0.000000 14 C 3.021473 4.101112 2.812526 0.000000 15 H 2.818876 3.852943 2.240311 1.081847 0.000000 16 H 4.100945 5.180478 3.847510 1.081428 1.803860 17 O 4.060080 4.758195 4.650546 3.368464 4.266562 18 S 3.552538 3.892595 4.386884 4.199536 4.836801 19 O 4.773851 4.912793 5.702911 5.562414 6.247803 16 17 18 19 16 H 0.000000 17 O 3.681817 0.000000 18 S 4.840763 1.698337 0.000000 19 O 6.144202 2.654521 1.454031 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6168295 0.9922288 0.8763653 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0619586122 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000586 -0.000002 0.000754 Rot= 1.000000 -0.000031 0.000117 0.000098 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) = -0.331309729110E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9990 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=1.27D-02 Max=8.65D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.68D-05 Max=5.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=7.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.08D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=7.54D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.31D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000476681 0.000585643 -0.000207580 2 6 -0.000582937 0.000329083 -0.000708432 3 6 -0.000131749 0.000127570 -0.000673595 4 6 0.000208478 0.000389170 -0.000461486 5 6 0.000032657 0.000500849 -0.000556776 6 6 0.000738391 0.000652845 -0.000108031 7 1 0.000098131 0.000077651 -0.000002840 8 1 -0.000060688 0.000023759 -0.000054529 9 1 0.000011087 0.000047249 -0.000047175 10 1 0.000149333 0.000073593 -0.000000948 11 6 0.000761403 -0.000158210 0.001162809 12 1 0.000093153 -0.000048368 0.000154319 13 1 0.000075304 -0.000019459 0.000157189 14 6 0.000105115 -0.000726468 0.001156244 15 1 0.000027610 -0.000135216 0.000177018 16 1 -0.000002338 -0.000074142 0.000146300 17 8 -0.001295684 -0.000078639 -0.000256934 18 16 -0.000891796 0.001162099 -0.000196638 19 8 0.000187849 -0.002729007 0.000321086 ------------------------------------------------------------------- Cartesian Forces: Max 0.002729007 RMS 0.000585729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000102 at pt 24 Maximum DWI gradient std dev = 0.017187950 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30187 NET REACTION COORDINATE UP TO THIS POINT = 4.84030 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060145 -1.543577 1.221629 2 6 0 0.512015 -1.449757 -0.168560 3 6 0 1.583470 -0.357620 -0.209658 4 6 0 1.085755 0.933744 0.329278 5 6 0 -0.310709 0.829170 0.883071 6 6 0 -0.487120 -0.379881 1.738616 7 1 0 -0.132197 -2.510360 1.697474 8 1 0 0.828296 -2.416309 -0.608587 9 1 0 -0.671595 1.756952 1.362046 10 1 0 -0.969911 -0.265602 2.702657 11 6 0 1.748969 2.092409 0.277641 12 1 0 1.359019 3.022702 0.663534 13 1 0 2.738007 2.194995 -0.145655 14 6 0 2.797410 -0.564077 -0.720651 15 1 0 3.561961 0.199499 -0.772813 16 1 0 3.120253 -1.513535 -1.125461 17 8 0 -0.537059 -1.002944 -1.061720 18 16 0 -1.280846 0.479927 -0.692695 19 8 0 -2.676165 0.343911 -0.305727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506252 0.000000 3 C 2.481240 1.530513 0.000000 4 C 2.871672 2.501619 1.485192 0.000000 5 C 2.409841 2.641270 2.488060 1.505899 0.000000 6 C 1.343046 2.404211 2.843170 2.487123 1.491604 7 H 1.079948 2.240976 3.348874 3.900926 3.442031 8 H 2.213748 1.108098 2.228819 3.488371 3.749068 9 H 3.359625 3.745219 3.467995 2.198308 1.104733 10 H 2.157392 3.441252 3.874249 3.361119 2.223503 11 C 4.169461 3.778371 2.503496 1.336048 2.490902 12 H 4.814188 4.627384 3.498488 2.133107 2.765460 13 H 4.865804 4.270806 2.802302 2.132195 3.495486 14 C 3.591308 2.512422 1.333187 2.505112 3.764766 15 H 4.487289 3.519565 2.131185 2.808081 4.258639 16 H 3.952805 2.778963 2.129915 3.499232 4.614539 17 O 2.394455 1.448424 2.374678 2.884295 2.681434 18 S 3.041269 2.685656 3.023097 2.617475 1.883129 19 O 3.569172 3.660676 4.318086 3.860462 2.691486 6 7 8 9 10 6 C 0.000000 7 H 2.160233 0.000000 8 H 3.374422 2.499862 0.000000 9 H 2.177588 4.314326 4.852749 0.000000 10 H 1.084215 2.598287 4.338598 2.444781 0.000000 11 C 3.639610 5.171092 4.686318 2.673499 4.339726 12 H 4.017661 5.823017 5.610954 2.492676 4.516069 13 H 4.536729 5.811675 5.012528 3.753723 5.283567 14 C 4.107318 4.268248 2.705685 4.664633 5.099101 15 H 4.799793 5.205041 3.787129 4.990619 5.730015 16 H 4.743549 4.420526 2.516988 5.591233 5.739448 17 O 2.869248 3.170074 2.016711 3.675563 3.860255 18 S 2.698249 3.996764 3.583816 2.494783 3.490116 19 O 3.081417 4.316416 4.471217 2.965881 3.511863 11 12 13 14 15 11 C 0.000000 12 H 1.080009 0.000000 13 H 1.080694 1.800415 0.000000 14 C 3.025348 4.104866 2.818977 0.000000 15 H 2.823738 3.858305 2.248162 1.081807 0.000000 16 H 4.105112 5.184582 3.854780 1.081466 1.803871 17 O 4.074435 4.772571 4.668196 3.380476 4.281506 18 S 3.566711 3.908190 4.403623 4.209857 4.851580 19 O 4.793680 4.939443 5.724106 5.563868 6.257254 16 17 18 19 16 H 0.000000 17 O 3.693332 0.000000 18 S 4.850860 1.699501 0.000000 19 O 6.141704 2.638431 1.454359 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6212527 0.9907894 0.8749668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0680558684 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000656 -0.000009 0.000693 Rot= 1.000000 -0.000020 0.000125 0.000139 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) = -0.334451188579E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9990 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=1.27D-02 Max=8.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=5.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=2.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.96D-07 Max=7.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.03D-08 Max=4.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.08D-08 Max=7.56D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204466 0.000473600 -0.000210956 2 6 -0.000319506 0.000277722 -0.000463276 3 6 0.000074172 0.000077510 -0.000403286 4 6 0.000255402 0.000329168 -0.000315433 5 6 0.000053287 0.000412834 -0.000464589 6 6 0.000455077 0.000540414 -0.000147374 7 1 0.000043664 0.000053851 -0.000009672 8 1 -0.000038335 0.000019581 -0.000035074 9 1 0.000012934 0.000041157 -0.000045787 10 1 0.000096613 0.000059095 -0.000015521 11 6 0.000722173 -0.000255120 0.000820089 12 1 0.000090262 -0.000041991 0.000097997 13 1 0.000065172 -0.000042334 0.000120277 14 6 0.000101105 -0.000512483 0.000836789 15 1 0.000012379 -0.000102287 0.000121794 16 1 -0.000002860 -0.000049234 0.000105422 17 8 -0.000577736 0.000215607 -0.000349530 18 16 -0.001216156 0.000448671 -0.000024621 19 8 -0.000032115 -0.001945762 0.000382750 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945762 RMS 0.000429500 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000066 at pt 23 Maximum DWI gradient std dev = 0.022943181 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30168 NET REACTION COORDINATE UP TO THIS POINT = 5.14198 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058250 -1.536226 1.218105 2 6 0 0.507852 -1.445474 -0.175239 3 6 0 1.582768 -0.356530 -0.213784 4 6 0 1.088576 0.936366 0.324883 5 6 0 -0.309793 0.835736 0.875429 6 6 0 -0.481326 -0.371352 1.735594 7 1 0 -0.127239 -2.501954 1.696471 8 1 0 0.821917 -2.413045 -0.614784 9 1 0 -0.668979 1.764907 1.353032 10 1 0 -0.956950 -0.254412 2.702745 11 6 0 1.761792 2.089799 0.289480 12 1 0 1.376313 3.019720 0.680687 13 1 0 2.754860 2.188143 -0.125353 14 6 0 2.801458 -0.572142 -0.709222 15 1 0 3.571791 0.186022 -0.753530 16 1 0 3.122553 -1.524533 -1.108549 17 8 0 -0.541503 -0.999117 -1.066654 18 16 0 -1.287862 0.481668 -0.693014 19 8 0 -2.679083 0.321994 -0.299191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506690 0.000000 3 C 2.476879 1.530598 0.000000 4 C 2.868234 2.502104 1.485250 0.000000 5 C 2.409752 2.641282 2.487905 1.506208 0.000000 6 C 1.343027 2.404890 2.839151 2.482906 1.492102 7 H 1.079919 2.241158 3.343059 3.896344 3.442036 8 H 2.214269 1.108165 2.229114 3.488930 3.749145 9 H 3.359863 3.745276 3.467820 2.198311 1.104752 10 H 2.157514 3.441957 3.868687 3.355049 2.224032 11 C 4.162085 3.779747 2.503967 1.335995 2.491480 12 H 4.806604 4.628693 3.498824 2.133016 2.765984 13 H 4.856891 4.272553 2.803031 2.132173 3.496093 14 C 3.580779 2.511668 1.333099 2.505781 3.764722 15 H 4.475565 3.519080 2.131174 2.809333 4.259382 16 H 3.940934 2.777404 2.129735 3.499687 4.613896 17 O 2.396276 1.447412 2.377569 2.887841 2.681802 18 S 3.039114 2.684503 3.028656 2.624942 1.882019 19 O 3.553018 3.646350 4.316372 3.868097 2.693919 6 7 8 9 10 6 C 0.000000 7 H 2.160179 0.000000 8 H 3.375090 2.500141 0.000000 9 H 2.178341 4.314804 4.852871 0.000000 10 H 1.084101 2.598548 4.339363 2.445875 0.000000 11 C 3.630439 5.160645 4.687928 2.673077 4.325590 12 H 4.007870 5.812175 5.612534 2.491952 4.500309 13 H 4.526261 5.798495 5.014653 3.753322 5.267043 14 C 4.098063 4.253093 2.704889 4.664614 5.086070 15 H 4.788963 5.187538 3.786319 4.991454 5.713958 16 H 4.733595 4.402798 2.515190 5.590663 5.725514 17 O 2.872334 3.172537 2.015513 3.675726 3.864654 18 S 2.697458 3.994832 3.582828 2.493195 3.490343 19 O 3.074283 4.297587 4.453879 2.975291 3.508505 11 12 13 14 15 11 C 0.000000 12 H 1.079995 0.000000 13 H 1.080714 1.800448 0.000000 14 C 3.027250 4.106624 2.821746 0.000000 15 H 2.826365 3.860952 2.251771 1.081753 0.000000 16 H 4.107256 5.186613 3.858217 1.081486 1.803844 17 O 4.084809 4.783542 4.680885 3.389020 4.292061 18 S 3.584936 3.927670 4.424692 4.222952 4.869014 19 O 4.815915 4.968312 5.748084 5.568118 6.268839 16 17 18 19 16 H 0.000000 17 O 3.701772 0.000000 18 S 4.863051 1.699819 0.000000 19 O 6.141962 2.627467 1.454678 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6274764 0.9883970 0.8729742 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0631076193 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000650 -0.000003 0.000585 Rot= 1.000000 -0.000001 0.000135 0.000164 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) = -0.336736391768E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9990 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=1.27D-02 Max=8.36D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.88D-05 Max=5.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=2.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.86D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.66D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.99D-08 Max=4.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.07D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.24D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026347 0.000365298 -0.000184873 2 6 -0.000159860 0.000212264 -0.000291338 3 6 0.000153701 0.000027717 -0.000215831 4 6 0.000249008 0.000256926 -0.000212662 5 6 0.000048294 0.000325794 -0.000390416 6 6 0.000211871 0.000423402 -0.000177086 7 1 0.000010446 0.000037135 -0.000009892 8 1 -0.000024237 0.000014440 -0.000020906 9 1 0.000012225 0.000032767 -0.000042632 10 1 0.000049214 0.000045829 -0.000020471 11 6 0.000573696 -0.000278426 0.000544038 12 1 0.000071652 -0.000032682 0.000058000 13 1 0.000040243 -0.000048223 0.000091309 14 6 0.000098236 -0.000346665 0.000584457 15 1 0.000006035 -0.000070429 0.000080556 16 1 -0.000000476 -0.000030740 0.000073427 17 8 -0.000158997 0.000329550 -0.000376961 18 16 -0.001163580 0.000099108 0.000013584 19 8 -0.000043816 -0.001363065 0.000497699 ------------------------------------------------------------------- Cartesian Forces: Max 0.001363065 RMS 0.000325965 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 30 Maximum DWI gradient std dev = 0.027819060 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30188 NET REACTION COORDINATE UP TO THIS POINT = 5.44387 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058964 -1.528791 1.213896 2 6 0 0.504861 -1.441250 -0.180932 3 6 0 1.583565 -0.356026 -0.216280 4 6 0 1.091953 0.938497 0.320936 5 6 0 -0.308753 0.842558 0.867064 6 6 0 -0.478286 -0.362496 1.731265 7 1 0 -0.127388 -2.493593 1.694189 8 1 0 0.816504 -2.410014 -0.619622 9 1 0 -0.665995 1.773536 1.342614 10 1 0 -0.949404 -0.242819 2.700173 11 6 0 1.775005 2.086437 0.299837 12 1 0 1.393897 3.016776 0.694212 13 1 0 2.772253 2.179428 -0.106180 14 6 0 2.806069 -0.579604 -0.698476 15 1 0 3.581229 0.173905 -0.736319 16 1 0 3.125560 -1.534581 -1.092891 17 8 0 -0.542218 -0.993076 -1.073236 18 16 0 -1.296078 0.482013 -0.693323 19 8 0 -2.682031 0.301039 -0.288899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507019 0.000000 3 C 2.473597 1.530543 0.000000 4 C 2.865222 2.501948 1.485285 0.000000 5 C 2.409560 2.641220 2.488193 1.506465 0.000000 6 C 1.343035 2.405573 2.836230 2.479367 1.492561 7 H 1.079911 2.241259 3.338629 3.892539 3.441937 8 H 2.214675 1.108185 2.229334 3.488989 3.749088 9 H 3.360121 3.745257 3.467810 2.198067 1.104758 10 H 2.157689 3.442657 3.864511 3.350136 2.224582 11 C 4.155576 3.780076 2.503727 1.335953 2.492193 12 H 4.800318 4.629283 3.498681 2.133014 2.766969 13 H 4.848637 4.272700 2.802432 2.132076 3.496716 14 C 3.573029 2.511144 1.333048 2.506397 3.765046 15 H 4.466936 3.518696 2.131181 2.810495 4.260269 16 H 3.932238 2.776408 2.129598 3.500082 4.613753 17 O 2.398228 1.446874 2.378899 2.888807 2.681198 18 S 3.035007 2.684189 3.036811 2.634349 1.881386 19 O 3.533715 3.633663 4.316516 3.875720 2.694799 6 7 8 9 10 6 C 0.000000 7 H 2.160110 0.000000 8 H 3.375719 2.500328 0.000000 9 H 2.179201 4.315332 4.852861 0.000000 10 H 1.084001 2.598787 4.340069 2.447238 0.000000 11 C 3.622647 5.151697 4.688517 2.672783 4.313867 12 H 4.000003 5.803312 5.613340 2.491831 4.487750 13 H 4.517033 5.786741 5.015132 3.753039 5.252964 14 C 4.091181 4.241859 2.704623 4.664606 5.076201 15 H 4.780832 5.174626 3.786022 4.991963 5.701734 16 H 4.726239 4.389668 2.514379 5.590278 5.715007 17 O 2.875230 3.175261 2.014846 3.675024 3.868760 18 S 2.694552 3.990023 3.582214 2.492003 3.487317 19 O 3.062325 4.274202 4.438348 2.982362 3.497474 11 12 13 14 15 11 C 0.000000 12 H 1.079957 0.000000 13 H 1.080741 1.800458 0.000000 14 C 3.027787 4.107038 2.822094 0.000000 15 H 2.827338 3.861704 2.252473 1.081703 0.000000 16 H 4.107975 5.187220 3.859052 1.081489 1.803803 17 O 4.091241 4.790755 4.688891 3.394471 4.298626 18 S 3.604455 3.947942 4.447165 4.237295 4.887219 19 O 4.837294 4.995490 5.771563 5.573376 6.280507 16 17 18 19 16 H 0.000000 17 O 3.707588 0.000000 18 S 4.876186 1.699567 0.000000 19 O 6.143615 2.620823 1.455051 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6348783 0.9857444 0.8708262 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0659773368 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000565 0.000011 0.000454 Rot= 1.000000 0.000019 0.000143 0.000173 Ang= 0.03 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) = -0.338412963820E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9990 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=1.27D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=7.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.76D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.64D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.95D-08 Max=4.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072624 0.000264420 -0.000155750 2 6 -0.000081573 0.000153939 -0.000186294 3 6 0.000153037 -0.000002292 -0.000102200 4 6 0.000208024 0.000187515 -0.000138381 5 6 0.000039780 0.000244748 -0.000305254 6 6 0.000060001 0.000308257 -0.000172219 7 1 -0.000007830 0.000024884 -0.000009549 8 1 -0.000015909 0.000010763 -0.000012244 9 1 0.000010681 0.000023448 -0.000035697 10 1 0.000017879 0.000033218 -0.000018144 11 6 0.000400180 -0.000232864 0.000328989 12 1 0.000050001 -0.000022402 0.000031230 13 1 0.000016282 -0.000041361 0.000064829 14 6 0.000080691 -0.000232309 0.000405196 15 1 0.000003158 -0.000046765 0.000053169 16 1 0.000000560 -0.000019023 0.000050395 17 8 0.000026616 0.000330001 -0.000342514 18 16 -0.000931948 -0.000040596 0.000020194 19 8 0.000042993 -0.000943580 0.000524243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943580 RMS 0.000244726 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 17 Maximum DWI gradient std dev = 0.032048451 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30231 NET REACTION COORDINATE UP TO THIS POINT = 5.74617 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062083 -1.521650 1.209006 2 6 0 0.502496 -1.437199 -0.185985 3 6 0 1.585219 -0.356030 -0.217424 4 6 0 1.095566 0.940244 0.317398 5 6 0 -0.307557 0.849360 0.858596 6 6 0 -0.477644 -0.353824 1.726018 7 1 0 -0.132137 -2.485738 1.690519 8 1 0 0.811682 -2.407210 -0.623614 9 1 0 -0.662742 1.782319 1.331792 10 1 0 -0.946523 -0.231548 2.695598 11 6 0 1.787380 2.083046 0.308055 12 1 0 1.410090 3.014281 0.703866 13 1 0 2.788500 2.170499 -0.089623 14 6 0 2.810915 -0.586663 -0.687997 15 1 0 3.590229 0.162759 -0.720228 16 1 0 3.128956 -1.543936 -1.077974 17 8 0 -0.540399 -0.985543 -1.081099 18 16 0 -1.304404 0.481657 -0.693622 19 8 0 -2.683952 0.280817 -0.275357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507277 0.000000 3 C 2.471230 1.530426 0.000000 4 C 2.862873 2.501472 1.485302 0.000000 5 C 2.409302 2.641152 2.488651 1.506622 0.000000 6 C 1.343060 2.406269 2.834144 2.476653 1.492984 7 H 1.079920 2.241308 3.335448 3.889739 3.441765 8 H 2.214990 1.108168 2.229504 3.488774 3.748985 9 H 3.360369 3.745227 3.467843 2.197665 1.104755 10 H 2.157905 3.443367 3.861466 3.346500 2.225133 11 C 4.150429 3.779831 2.503216 1.335923 2.492757 12 H 4.795532 4.629388 3.498348 2.133052 2.767875 13 H 4.841924 4.272070 2.801351 2.131952 3.497156 14 C 3.567484 2.510822 1.333027 2.506927 3.765498 15 H 4.460781 3.518434 2.131202 2.811493 4.261085 16 H 3.926004 2.775848 2.129505 3.500413 4.613870 17 O 2.400163 1.446669 2.379175 2.888050 2.680205 18 S 3.029290 2.684137 3.046048 2.644300 1.881035 19 O 3.510900 3.621190 4.316798 3.882133 2.693760 6 7 8 9 10 6 C 0.000000 7 H 2.160021 0.000000 8 H 3.376318 2.500435 0.000000 9 H 2.180088 4.315847 4.852803 0.000000 10 H 1.083922 2.598996 4.340733 2.448706 0.000000 11 C 3.616530 5.144856 4.688539 2.672372 4.304874 12 H 3.994053 5.796736 5.613631 2.491716 4.478396 13 H 4.509596 5.777505 5.014816 3.752622 5.241917 14 C 4.086110 4.233837 2.704712 4.664538 5.068843 15 H 4.774785 5.165486 3.786080 4.992146 5.692581 16 H 4.720837 4.380214 2.514248 5.589984 5.707167 17 O 2.878005 3.177913 2.014586 3.673972 3.872582 18 S 2.690022 3.982936 3.581659 2.491135 3.481890 19 O 3.045663 4.246205 4.423373 2.987093 3.479620 11 12 13 14 15 11 C 0.000000 12 H 1.079913 0.000000 13 H 1.080758 1.800446 0.000000 14 C 3.027720 4.106871 2.821435 0.000000 15 H 2.827567 3.861635 2.251989 1.081667 0.000000 16 H 4.108029 5.187176 3.858728 1.081483 1.803764 17 O 4.094453 4.794694 4.693100 3.397784 4.302431 18 S 3.623111 3.966816 4.468654 4.251728 4.905083 19 O 4.856048 5.019150 5.792505 5.578203 6.291041 16 17 18 19 16 H 0.000000 17 O 3.711601 0.000000 18 S 4.889319 1.698976 0.000000 19 O 6.145227 2.616812 1.455484 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6427823 0.9833485 0.8688268 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0864607391 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000449 0.000020 0.000333 Rot= 1.000000 0.000037 0.000149 0.000172 Ang= 0.03 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) = -0.339607995951E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9990 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=1.27D-02 Max=8.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=7.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=5.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.91D-08 Max=3.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=1.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100516 0.000172933 -0.000123568 2 6 -0.000046172 0.000106627 -0.000123053 3 6 0.000125877 -0.000017035 -0.000042917 4 6 0.000149685 0.000124252 -0.000086560 5 6 0.000029649 0.000166087 -0.000208912 6 6 -0.000003835 0.000198037 -0.000135242 7 1 -0.000013845 0.000016127 -0.000009472 8 1 -0.000011000 0.000008445 -0.000007856 9 1 0.000008685 0.000014326 -0.000025651 10 1 0.000003524 0.000021194 -0.000013554 11 6 0.000243361 -0.000158983 0.000163079 12 1 0.000030936 -0.000013253 0.000013091 13 1 0.000000317 -0.000029259 0.000040044 14 6 0.000049281 -0.000152379 0.000285146 15 1 -0.000000550 -0.000031590 0.000036054 16 1 -0.000000173 -0.000011106 0.000034853 17 8 0.000076360 0.000275199 -0.000264063 18 16 -0.000675258 -0.000069739 0.000043321 19 8 0.000133674 -0.000619883 0.000425261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675258 RMS 0.000172783 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 13 Maximum DWI gradient std dev = 0.038745596 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30269 NET REACTION COORDINATE UP TO THIS POINT = 6.04886 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066915 -1.515199 1.203312 2 6 0 0.500303 -1.433281 -0.190994 3 6 0 1.587308 -0.356478 -0.217472 4 6 0 1.099120 0.941730 0.314017 5 6 0 -0.306132 0.855839 0.850702 6 6 0 -0.478385 -0.345902 1.720359 7 1 0 -0.140188 -2.478890 1.685180 8 1 0 0.806964 -2.404420 -0.627802 9 1 0 -0.659092 1.790694 1.321778 10 1 0 -0.946317 -0.221445 2.690050 11 6 0 1.798149 2.080149 0.313173 12 1 0 1.424015 3.012640 0.708904 13 1 0 2.802480 2.162372 -0.077478 14 6 0 2.816067 -0.593834 -0.676571 15 1 0 3.599285 0.151693 -0.703145 16 1 0 3.132831 -1.553285 -1.062186 17 8 0 -0.537129 -0.976719 -1.089918 18 16 0 -1.312403 0.481310 -0.693576 19 8 0 -2.684664 0.261009 -0.259844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507493 0.000000 3 C 2.469355 1.530289 0.000000 4 C 2.861290 2.500859 1.485311 0.000000 5 C 2.409021 2.641125 2.489141 1.506699 0.000000 6 C 1.343094 2.406968 2.832382 2.474736 1.493371 7 H 1.079938 2.241329 3.333010 3.888009 3.441557 8 H 2.215256 1.108131 2.229658 3.488423 3.748900 9 H 3.360600 3.745223 3.467845 2.197188 1.104738 10 H 2.158133 3.444078 3.858908 3.343998 2.225664 11 C 4.146967 3.779257 2.502636 1.335904 2.493165 12 H 4.792560 4.629177 3.497970 2.133111 2.768628 13 H 4.837186 4.271021 2.800151 2.131823 3.497429 14 C 3.562928 2.510621 1.333026 2.507414 3.765931 15 H 4.455797 3.518257 2.131237 2.812401 4.261754 16 H 3.920753 2.775532 2.129444 3.500716 4.614053 17 O 2.402075 1.446644 2.378885 2.885965 2.679111 18 S 3.022495 2.684056 3.055632 2.653804 1.880864 19 O 3.485448 3.608237 4.316576 3.887122 2.691570 6 7 8 9 10 6 C 0.000000 7 H 2.159920 0.000000 8 H 3.376904 2.500505 0.000000 9 H 2.180954 4.316326 4.852748 0.000000 10 H 1.083859 2.599167 4.341373 2.450177 0.000000 11 C 3.612272 5.140466 4.688202 2.671911 4.298718 12 H 3.990234 5.792818 5.613562 2.491606 4.472439 13 H 4.504190 5.771271 5.014033 3.752139 5.234049 14 C 4.081685 4.227380 2.705013 4.664343 5.062444 15 H 4.769525 5.158267 3.786350 4.992035 5.684673 16 H 4.716059 4.372346 2.514513 5.589648 5.700221 17 O 2.880805 3.180448 2.014564 3.672837 3.876343 18 S 2.684576 3.974337 3.580990 2.490573 3.475171 19 O 3.026088 4.214798 4.408103 2.990720 3.457815 11 12 13 14 15 11 C 0.000000 12 H 1.079870 0.000000 13 H 1.080762 1.800422 0.000000 14 C 3.027529 4.106580 2.820597 0.000000 15 H 2.827708 3.861438 2.251485 1.081641 0.000000 16 H 4.107898 5.186953 3.858094 1.081474 1.803730 17 O 4.094708 4.795502 4.693817 3.400203 4.304978 18 S 3.639418 3.982783 4.487517 4.266203 4.922745 19 O 4.871677 5.038967 5.810093 5.582334 6.300514 16 17 18 19 16 H 0.000000 17 O 3.715078 0.000000 18 S 4.902607 1.698231 0.000000 19 O 6.146435 2.613981 1.455938 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6508054 0.9813973 0.8670479 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1244048835 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000349 0.000008 0.000235 Rot= 1.000000 0.000057 0.000151 0.000166 Ang= 0.03 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) = -0.340375437933E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9990 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=1.27D-02 Max=8.18D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.97D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=8.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.58D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.58D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.87D-08 Max=3.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=1.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075299 0.000090442 -0.000084940 2 6 -0.000024928 0.000067466 -0.000081668 3 6 0.000104534 -0.000025330 -0.000020520 4 6 0.000086983 0.000066076 -0.000051898 5 6 0.000016263 0.000088272 -0.000112318 6 6 -0.000010761 0.000094097 -0.000081439 7 1 -0.000010976 0.000009708 -0.000008705 8 1 -0.000007435 0.000006875 -0.000005998 9 1 0.000006052 0.000006049 -0.000014296 10 1 -0.000000007 0.000009980 -0.000008129 11 6 0.000112150 -0.000082506 0.000037603 12 1 0.000015346 -0.000006189 0.000000664 13 1 -0.000008102 -0.000016194 0.000017985 14 6 0.000007034 -0.000087707 0.000203792 15 1 -0.000007023 -0.000022224 0.000025262 16 1 -0.000002181 -0.000004191 0.000024474 17 8 0.000058122 0.000194310 -0.000159316 18 16 -0.000445991 -0.000051446 0.000076117 19 8 0.000186218 -0.000337489 0.000243331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445991 RMS 0.000106879 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 19 Maximum DWI gradient std dev = 0.056156654 at pt 145 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30262 NET REACTION COORDINATE UP TO THIS POINT = 6.35149 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072327 -1.510635 1.196288 2 6 0 0.498084 -1.429557 -0.196970 3 6 0 1.589758 -0.357523 -0.216324 4 6 0 1.102061 0.942907 0.310209 5 6 0 -0.304334 0.861052 0.844627 6 6 0 -0.479123 -0.340326 1.714848 7 1 0 -0.149571 -2.474545 1.677133 8 1 0 0.801979 -2.401270 -0.634307 9 1 0 -0.654691 1.797215 1.314961 10 1 0 -0.946295 -0.214827 2.684718 11 6 0 1.805452 2.078614 0.311927 12 1 0 1.433392 3.012794 0.705519 13 1 0 2.811598 2.156670 -0.074869 14 6 0 2.822415 -0.601911 -0.661124 15 1 0 3.609700 0.139536 -0.680210 16 1 0 3.138536 -1.563626 -1.041565 17 8 0 -0.533345 -0.966286 -1.099418 18 16 0 -1.319822 0.481915 -0.692428 19 8 0 -2.684528 0.242633 -0.243867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507683 0.000000 3 C 2.467319 1.530158 0.000000 4 C 2.860803 2.500121 1.485330 0.000000 5 C 2.408815 2.641153 2.489603 1.506735 0.000000 6 C 1.343135 2.407572 2.830192 2.473830 1.493701 7 H 1.079954 2.241365 3.330499 3.887678 3.441398 8 H 2.215562 1.108080 2.229845 3.487934 3.748855 9 H 3.360819 3.745248 3.467748 2.196712 1.104701 10 H 2.158324 3.444695 3.855900 3.342813 2.226109 11 C 4.146186 3.778287 2.502067 1.335886 2.493476 12 H 4.792646 4.628582 3.497611 2.133186 2.769303 13 H 4.835492 4.269459 2.798941 2.131671 3.497589 14 C 3.557427 2.510568 1.333048 2.507902 3.766179 15 H 4.449903 3.518200 2.131297 2.813289 4.262086 16 H 3.914133 2.775482 2.129418 3.501034 4.614124 17 O 2.403980 1.446679 2.378658 2.882121 2.677857 18 S 3.015584 2.684025 3.065451 2.661449 1.880824 19 O 3.459998 3.595475 4.316302 3.890455 2.689347 6 7 8 9 10 6 C 0.000000 7 H 2.159842 0.000000 8 H 3.377460 2.500713 0.000000 9 H 2.181700 4.316740 4.852711 0.000000 10 H 1.083812 2.599293 4.341995 2.451444 0.000000 11 C 3.610919 5.139762 4.687396 2.671622 4.296756 12 H 3.989971 5.793159 5.613012 2.491815 4.471876 13 H 4.501879 5.769417 5.012620 3.751798 5.230781 14 C 4.076006 4.219822 2.705656 4.663795 5.054470 15 H 4.762882 5.150010 3.786965 4.991356 5.674981 16 H 4.709749 4.362652 2.515354 5.589010 5.691246 17 O 2.883550 3.182980 2.014596 3.671633 3.880065 18 S 2.679148 3.965471 3.580248 2.490386 3.468442 19 O 3.006695 4.183217 4.392994 2.994479 3.436180 11 12 13 14 15 11 C 0.000000 12 H 1.079831 0.000000 13 H 1.080756 1.800390 0.000000 14 C 3.027583 4.106481 2.820209 0.000000 15 H 2.828369 3.861628 2.252162 1.081631 0.000000 16 H 4.107916 5.186853 3.857719 1.081464 1.803701 17 O 4.090633 4.791548 4.689477 3.403821 4.308527 18 S 3.650413 3.992467 4.500535 4.281797 4.941414 19 O 4.882587 5.052959 5.822328 5.586929 6.310177 16 17 18 19 16 H 0.000000 17 O 3.720601 0.000000 18 S 4.917631 1.697490 0.000000 19 O 6.148737 2.611712 1.456326 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6586188 0.9800215 0.8654213 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1734713012 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000272 -0.000056 0.000141 Rot= 1.000000 0.000088 0.000152 0.000143 Ang= 0.03 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) = -0.340756142437E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9990 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=8.13D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=6.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=5.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.50D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.56D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.84D-08 Max=3.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027148 0.000024220 -0.000040973 2 6 -0.000001549 0.000035620 -0.000050730 3 6 0.000119641 -0.000035110 -0.000029396 4 6 0.000028667 0.000006495 -0.000028841 5 6 -0.000000101 0.000018426 -0.000030905 6 6 0.000004181 0.000004853 -0.000028883 7 1 -0.000004081 0.000005064 -0.000006465 8 1 -0.000003374 0.000006082 -0.000004512 9 1 0.000002571 -0.000000209 -0.000003740 10 1 0.000000570 0.000000666 -0.000002610 11 6 0.000016434 -0.000010239 -0.000039946 12 1 0.000003628 -0.000001636 -0.000006421 13 1 -0.000006785 -0.000003426 0.000000198 14 6 -0.000064654 -0.000021013 0.000144002 15 1 -0.000021381 -0.000018118 0.000017715 16 1 -0.000007314 0.000004361 0.000017374 17 8 0.000016106 0.000100321 -0.000047997 18 16 -0.000240027 -0.000029559 0.000089268 19 8 0.000184617 -0.000086800 0.000052863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240027 RMS 0.000056151 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 39 Maximum DWI gradient std dev = 0.123282679 at pt 295 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29898 NET REACTION COORDINATE UP TO THIS POINT = 6.65046 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000721 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065808 -1.599361 1.201550 2 6 0 0.750435 -1.560481 0.089859 3 6 0 1.612769 -0.375097 -0.159800 4 6 0 1.104181 0.915457 0.378769 5 6 0 -0.142882 0.824708 1.166681 6 6 0 -0.519868 -0.369328 1.748258 7 1 0 -0.475886 -2.535236 1.569468 8 1 0 0.951687 -2.455471 -0.500927 9 1 0 -0.565004 1.766840 1.521916 10 1 0 -1.263570 -0.388943 2.547781 11 6 0 1.727251 2.089014 0.193309 12 1 0 1.366752 3.023638 0.595157 13 1 0 2.646284 2.197134 -0.362465 14 6 0 2.782818 -0.509654 -0.799583 15 1 0 3.465873 0.309546 -0.975052 16 1 0 3.141637 -1.450791 -1.191629 17 8 0 -0.614442 -0.826844 -1.164915 18 16 0 -1.350602 0.372796 -0.776737 19 8 0 -2.708209 0.490954 -0.349562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379718 0.000000 3 C 2.483892 1.486972 0.000000 4 C 2.893121 2.517712 1.488036 0.000000 5 C 2.425544 2.765264 2.506271 1.477906 0.000000 6 C 1.420578 2.404746 2.861619 2.482681 1.380605 7 H 1.085997 2.154821 3.466850 3.977645 3.400345 8 H 2.160242 1.091117 2.209378 3.487159 3.839084 9 H 3.418061 3.853860 3.486942 2.194952 1.091784 10 H 2.170733 3.386753 3.950255 3.465879 2.153213 11 C 4.223236 3.779377 2.491915 1.341585 2.458317 12 H 4.877710 4.652883 3.490256 2.135461 2.727807 13 H 4.920870 4.233027 2.779497 2.137804 3.464288 14 C 3.647830 2.454776 1.340314 2.497455 3.769143 15 H 4.566650 3.464771 2.137139 2.788826 4.227945 16 H 4.004633 2.715159 2.135234 3.495212 4.639782 17 O 2.549105 1.993883 2.484914 2.893481 2.895916 18 S 3.074690 2.983774 3.117936 2.766881 2.332314 19 O 3.709130 4.045206 4.410998 3.904482 2.998547 6 7 8 9 10 6 C 0.000000 7 H 2.173720 0.000000 8 H 3.402396 2.516120 0.000000 9 H 2.148600 4.303262 4.921398 0.000000 10 H 1.092114 2.486788 4.297967 2.487528 0.000000 11 C 3.675712 5.303897 4.662168 2.668975 4.541897 12 H 4.049839 5.936807 5.603063 2.483970 4.730438 13 H 4.589815 5.989628 4.953541 3.748122 5.517634 14 C 4.173598 4.509383 2.688576 4.666872 5.252873 15 H 4.874774 5.486787 3.767127 4.960496 5.938507 16 H 4.818622 4.678264 2.506458 5.608535 5.875079 17 O 2.950397 3.227174 2.355009 3.734795 3.794368 18 S 2.759795 3.837507 3.657280 2.800773 3.411780 19 O 3.151154 4.221820 4.700975 3.118275 3.354966 11 12 13 14 15 11 C 0.000000 12 H 1.079334 0.000000 13 H 1.079442 1.799263 0.000000 14 C 2.975422 4.053973 2.745254 0.000000 15 H 2.748523 3.773348 2.147086 1.080945 0.000000 16 H 4.055707 5.134523 3.773625 1.080828 1.803003 17 O 3.978759 4.674312 4.518927 3.431538 4.239858 18 S 3.655075 4.036467 4.413041 4.226630 4.820971 19 O 4.745715 4.890019 5.619770 5.599564 6.208335 16 17 18 19 16 H 0.000000 17 O 3.807643 0.000000 18 S 4.865985 1.460051 0.000000 19 O 6.220944 2.604852 1.428123 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5525516 0.9381031 0.8570444 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4258453923 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= -0.008347 0.000047 -0.007840 Rot= 0.999999 -0.000732 -0.000756 -0.000750 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) = 0.612807333476E-02 A.U. after 18 cycles NFock= 17 Conv=0.68D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=9.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=4.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.81D-05 Max=7.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.51D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.17D-06 Max=8.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.41D-07 Max=5.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.21D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.71D-08 Max=2.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.21D-09 Max=4.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161664 -0.000298040 0.000249730 2 6 0.002895020 -0.001175281 0.002464111 3 6 0.000303539 -0.000327195 0.000439724 4 6 0.000146069 -0.000160774 0.000254840 5 6 0.001683721 0.000430239 0.002338957 6 6 -0.000096084 0.000100613 0.000268977 7 1 -0.000106037 0.000077767 -0.000093545 8 1 0.000295877 -0.000125053 0.000240990 9 1 0.000120692 0.000022158 0.000144146 10 1 -0.000064435 -0.000024661 -0.000135049 11 6 -0.000115293 -0.000097041 -0.000173813 12 1 0.000008425 -0.000008938 0.000008079 13 1 -0.000045190 -0.000000107 -0.000072570 14 6 -0.000076348 0.000221237 -0.000195846 15 1 -0.000074416 0.000031867 -0.000117344 16 1 0.000030086 0.000016639 0.000031679 17 8 -0.002422125 0.001047331 -0.003245688 18 16 -0.002363610 -0.000233945 -0.002266963 19 8 -0.000281555 0.000503183 -0.000140415 ------------------------------------------------------------------- Cartesian Forces: Max 0.003245688 RMS 0.000974695 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005695 at pt 19 Maximum DWI gradient std dev = 0.040077555 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30312 NET REACTION COORDINATE UP TO THIS POINT = 0.30312 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063008 -1.601881 1.200828 2 6 0 0.768770 -1.568791 0.108708 3 6 0 1.614513 -0.376833 -0.156673 4 6 0 1.105458 0.914193 0.380636 5 6 0 -0.132083 0.825474 1.183419 6 6 0 -0.520164 -0.365986 1.749508 7 1 0 -0.486846 -2.533767 1.564206 8 1 0 0.970927 -2.462112 -0.483802 9 1 0 -0.556462 1.768905 1.532421 10 1 0 -1.272326 -0.391256 2.540823 11 6 0 1.726596 2.088468 0.191944 12 1 0 1.367242 3.023001 0.595162 13 1 0 2.642875 2.197158 -0.368490 14 6 0 2.782721 -0.508122 -0.801199 15 1 0 3.460861 0.313191 -0.984407 16 1 0 3.144130 -1.449557 -1.190132 17 8 0 -0.627611 -0.819923 -1.180659 18 16 0 -1.355972 0.371331 -0.782921 19 8 0 -2.709909 0.493587 -0.350159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373199 0.000000 3 C 2.481457 1.485420 0.000000 4 C 2.892862 2.520419 1.488148 0.000000 5 C 2.428400 2.774715 2.508383 1.477781 0.000000 6 C 1.427402 2.408384 2.861903 2.480991 1.375006 7 H 1.086322 2.150866 3.468357 3.978027 3.399318 8 H 2.155689 1.090852 2.206718 3.487805 3.847659 9 H 3.422813 3.863083 3.488605 2.195249 1.091770 10 H 2.173396 3.386420 3.951017 3.467631 2.150148 11 C 4.223648 3.781521 2.492350 1.341768 2.456189 12 H 4.878727 4.656110 3.490741 2.135796 2.724545 13 H 4.921103 4.233481 2.779897 2.137953 3.462705 14 C 3.647272 2.451316 1.340657 2.496584 3.770050 15 H 4.567319 3.461808 2.137821 2.787915 4.227428 16 H 4.003202 2.709897 2.135065 3.494397 4.641453 17 O 2.569380 2.042829 2.504396 2.906601 2.922626 18 S 3.082302 3.012242 3.126615 2.776185 2.360221 19 O 3.715189 4.070033 4.415393 3.907428 3.017813 6 7 8 9 10 6 C 0.000000 7 H 2.175942 0.000000 8 H 3.406577 2.514871 0.000000 9 H 2.146207 4.303353 4.929460 0.000000 10 H 1.092047 2.482159 4.297556 2.489103 0.000000 11 C 3.674001 5.305421 4.662129 2.666712 4.545306 12 H 4.047227 5.937539 5.604257 2.480292 4.733928 13 H 4.589165 5.992673 4.951516 3.746014 5.522028 14 C 4.175567 4.515358 2.683545 4.666989 5.256062 15 H 4.876898 5.494087 3.762006 4.959074 5.943615 16 H 4.821064 4.684643 2.499397 5.609383 5.877509 17 O 2.967066 3.239037 2.395353 3.750719 3.801163 18 S 2.766841 3.834578 3.678631 2.820149 3.411131 19 O 3.153165 4.215647 4.722560 3.131753 3.347741 11 12 13 14 15 11 C 0.000000 12 H 1.079385 0.000000 13 H 1.079568 1.799411 0.000000 14 C 2.973890 4.052437 2.743235 0.000000 15 H 2.746468 3.771121 2.144245 1.080738 0.000000 16 H 4.054277 5.133068 3.771589 1.080826 1.802754 17 O 3.985608 4.679855 4.523105 3.445516 4.247125 18 S 3.660758 4.043063 4.415447 4.231141 4.821396 19 O 4.745535 4.890269 5.617365 5.601415 6.205902 16 17 18 19 16 H 0.000000 17 O 3.823946 0.000000 18 S 4.871588 1.451823 0.000000 19 O 6.225042 2.598269 1.426666 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5453737 0.9333488 0.8547462 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0320369802 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000026 -0.000018 0.000012 Rot= 1.000000 0.000031 0.000009 -0.000017 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) = 0.534790221326E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.35D-05 Max=3.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.69D-06 Max=8.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=9.98D-08 Max=9.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.15D-08 Max=2.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.84D-09 Max=4.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000383107 -0.000432322 0.000223966 2 6 0.004343446 -0.001798649 0.004088655 3 6 0.000555354 -0.000472958 0.000814418 4 6 0.000333503 -0.000296187 0.000543085 5 6 0.002616426 0.000399208 0.003764120 6 6 -0.000088817 0.000312532 0.000362222 7 1 -0.000176698 0.000073252 -0.000118420 8 1 0.000453218 -0.000183080 0.000384787 9 1 0.000203106 0.000041020 0.000248823 10 1 -0.000130733 -0.000039383 -0.000163483 11 6 -0.000170565 -0.000154661 -0.000346177 12 1 0.000011340 -0.000015059 0.000001281 13 1 -0.000080877 0.000000306 -0.000126606 14 6 -0.000062644 0.000391887 -0.000386098 15 1 -0.000121906 0.000061458 -0.000195721 16 1 0.000052766 0.000031303 0.000034795 17 8 -0.003885333 0.001797312 -0.005114346 18 16 -0.003684523 -0.000593218 -0.003844525 19 8 -0.000550171 0.000877238 -0.000170774 ------------------------------------------------------------------- Cartesian Forces: Max 0.005114346 RMS 0.001554538 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004741 at pt 14 Maximum DWI gradient std dev = 0.026083922 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30310 NET REACTION COORDINATE UP TO THIS POINT = 0.60623 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060598 -1.604109 1.200743 2 6 0 0.786680 -1.576498 0.127058 3 6 0 1.616885 -0.378668 -0.152881 4 6 0 1.107188 0.912769 0.383196 5 6 0 -0.121123 0.826156 1.199927 6 6 0 -0.520494 -0.363371 1.750959 7 1 0 -0.496588 -2.532510 1.559560 8 1 0 0.992421 -2.469597 -0.464290 9 1 0 -0.546245 1.770708 1.544918 10 1 0 -1.280393 -0.393331 2.534593 11 6 0 1.725904 2.087851 0.190312 12 1 0 1.367692 3.022320 0.594818 13 1 0 2.638934 2.197213 -0.375465 14 6 0 2.782684 -0.506390 -0.803083 15 1 0 3.455269 0.317314 -0.994789 16 1 0 3.146911 -1.448000 -1.188949 17 8 0 -0.640248 -0.813775 -1.196965 18 16 0 -1.361756 0.370115 -0.789349 19 8 0 -2.711940 0.496552 -0.350598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368007 0.000000 3 C 2.479507 1.484050 0.000000 4 C 2.892539 2.522852 1.488281 0.000000 5 C 2.431019 2.783505 2.510451 1.477599 0.000000 6 C 1.433064 2.411936 2.862382 2.479648 1.370441 7 H 1.086630 2.147743 3.469619 3.978175 3.398669 8 H 2.151803 1.090710 2.204295 3.488812 3.856370 9 H 3.426908 3.871796 3.490197 2.195335 1.091753 10 H 2.175555 3.386576 3.951829 3.469142 2.147647 11 C 4.224113 3.783331 2.492665 1.341950 2.454121 12 H 4.879652 4.658916 3.491113 2.136083 2.721372 13 H 4.921581 4.233706 2.780160 2.138132 3.461152 14 C 3.647542 2.448331 1.340956 2.495708 3.770919 15 H 4.568758 3.459253 2.138423 2.786915 4.226852 16 H 4.002888 2.705379 2.134920 3.493614 4.643119 17 O 2.590294 2.090671 2.524694 2.920855 2.950247 18 S 3.090475 3.040539 3.136570 2.786578 2.388381 19 O 3.721430 4.094634 4.420840 3.911192 3.037285 6 7 8 9 10 6 C 0.000000 7 H 2.177698 0.000000 8 H 3.410635 2.513379 0.000000 9 H 2.144157 4.303529 4.938076 0.000000 10 H 1.091983 2.478130 4.297658 2.490280 0.000000 11 C 3.672930 5.306792 4.662277 2.664245 4.548598 12 H 4.045345 5.938216 5.605684 2.476365 4.737273 13 H 4.589145 5.995507 4.949547 3.743681 5.526344 14 C 4.177867 4.521158 2.678433 4.666911 5.259416 15 H 4.879462 5.501215 3.756850 4.957276 5.948786 16 H 4.823830 4.691007 2.492111 5.610125 5.880315 17 O 2.984536 3.251633 2.438066 3.769126 3.809341 18 S 2.774687 3.832900 3.702942 2.841746 3.411460 19 O 3.155700 4.210903 4.746921 3.147489 3.341488 11 12 13 14 15 11 C 0.000000 12 H 1.079432 0.000000 13 H 1.079670 1.799529 0.000000 14 C 2.972154 4.050694 2.740984 0.000000 15 H 2.744078 3.768538 2.141024 1.080560 0.000000 16 H 4.052636 5.131393 3.769267 1.080825 1.802531 17 O 3.992824 4.685929 4.527024 3.459204 4.253645 18 S 3.666606 4.049691 4.417591 4.236134 4.821692 19 O 4.745448 4.890472 5.614688 5.603706 6.203351 16 17 18 19 16 H 0.000000 17 O 3.839906 0.000000 18 S 4.877837 1.445102 0.000000 19 O 6.229786 2.593299 1.425302 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5378703 0.9283043 0.8522928 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6157583959 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000079 -0.000023 0.000047 Rot= 1.000000 0.000039 -0.000002 -0.000024 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) = 0.430426108807E-02 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.18D-05 Max=7.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.19D-06 Max=8.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.30D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.22D-08 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.78D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=3.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000433597 -0.000464684 0.000315491 2 6 0.004969471 -0.001983978 0.004836199 3 6 0.000837683 -0.000565233 0.001173059 4 6 0.000550875 -0.000405246 0.000858878 5 6 0.003121606 0.000329697 0.004448732 6 6 -0.000102180 0.000309234 0.000460022 7 1 -0.000186974 0.000064680 -0.000117379 8 1 0.000567511 -0.000213965 0.000506202 9 1 0.000275340 0.000041995 0.000335502 10 1 -0.000151544 -0.000041464 -0.000161909 11 6 -0.000206092 -0.000200525 -0.000500580 12 1 0.000011414 -0.000018695 -0.000011186 13 1 -0.000110176 0.000000550 -0.000173114 14 6 -0.000038601 0.000528744 -0.000553519 15 1 -0.000157865 0.000085822 -0.000256020 16 1 0.000069405 0.000045555 0.000028058 17 8 -0.004469582 0.001942265 -0.006252793 18 16 -0.004611748 -0.000632764 -0.004800330 19 8 -0.000802139 0.001178011 -0.000135311 ------------------------------------------------------------------- Cartesian Forces: Max 0.006252793 RMS 0.001862294 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003326 at pt 67 Maximum DWI gradient std dev = 0.014757337 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 0.90937 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058552 -1.606063 1.201256 2 6 0 0.803988 -1.583498 0.144899 3 6 0 1.619974 -0.380584 -0.148328 4 6 0 1.109474 0.911167 0.386563 5 6 0 -0.110067 0.826623 1.216121 6 6 0 -0.520864 -0.361440 1.752613 7 1 0 -0.504955 -2.531527 1.555644 8 1 0 1.015815 -2.477662 -0.442570 9 1 0 -0.534428 1.772155 1.559266 10 1 0 -1.287724 -0.395149 2.529188 11 6 0 1.725173 2.087158 0.188368 12 1 0 1.368030 3.021628 0.593923 13 1 0 2.634442 2.197266 -0.383447 14 6 0 2.782710 -0.504436 -0.805286 15 1 0 3.449086 0.321936 -1.006193 16 1 0 3.149908 -1.446046 -1.188315 17 8 0 -0.652315 -0.808365 -1.213775 18 16 0 -1.367944 0.369094 -0.796032 19 8 0 -2.714312 0.499889 -0.350869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363956 0.000000 3 C 2.478029 1.482841 0.000000 4 C 2.892136 2.524891 1.488402 0.000000 5 C 2.433276 2.791361 2.512392 1.477360 0.000000 6 C 1.437641 2.415244 2.863064 2.478633 1.366774 7 H 1.086900 2.145296 3.470649 3.978099 3.398291 8 H 2.148515 1.090651 2.202118 3.490042 3.864863 9 H 3.430304 3.879717 3.491649 2.195210 1.091725 10 H 2.177287 3.387074 3.952722 3.470426 2.145634 11 C 4.224631 3.784731 2.492826 1.342134 2.452210 12 H 4.880524 4.661218 3.491341 2.136328 2.718446 13 H 4.922277 4.233661 2.780240 2.138340 3.459712 14 C 3.648638 2.445928 1.341226 2.494825 3.771731 15 H 4.570945 3.457200 2.138952 2.785811 4.226222 16 H 4.003732 2.701794 2.134825 3.492859 4.644757 17 O 2.611753 2.137205 2.545874 2.936286 2.978525 18 S 3.099179 3.068429 3.147887 2.798209 2.416681 19 O 3.727893 4.118826 4.427448 3.915903 3.056846 6 7 8 9 10 6 C 0.000000 7 H 2.179066 0.000000 8 H 3.414470 2.511674 0.000000 9 H 2.142381 4.303785 4.946873 0.000000 10 H 1.091915 2.474798 4.298197 2.491066 0.000000 11 C 3.672490 5.308029 4.662495 2.661651 4.551795 12 H 4.044210 5.938899 5.607189 2.472330 4.740532 13 H 4.589737 5.998115 4.947566 3.741202 5.530591 14 C 4.180538 4.526791 2.673407 4.666624 5.262992 15 H 4.882470 5.508149 3.751830 4.955108 5.954032 16 H 4.827007 4.697404 2.484899 5.610736 5.883604 17 O 3.002746 3.265071 2.482734 3.789820 3.818935 18 S 2.783310 3.832588 3.729780 2.865441 3.412856 19 O 3.158756 4.207795 4.773685 3.165308 3.336312 11 12 13 14 15 11 C 0.000000 12 H 1.079472 0.000000 13 H 1.079753 1.799618 0.000000 14 C 2.970201 4.048732 2.738453 0.000000 15 H 2.741324 3.765567 2.137362 1.080422 0.000000 16 H 4.050760 5.129481 3.766596 1.080822 1.802342 17 O 4.000314 4.692379 4.530566 3.472554 4.259361 18 S 3.672623 4.056287 4.419449 4.241587 4.821842 19 O 4.745443 4.890534 5.611713 5.606462 6.200693 16 17 18 19 16 H 0.000000 17 O 3.855410 0.000000 18 S 4.884629 1.439807 0.000000 19 O 6.235147 2.589975 1.424073 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5301128 0.9229829 0.8497001 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1797902314 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000126 -0.000025 0.000076 Rot= 1.000000 0.000048 -0.000015 -0.000032 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) = 0.313626684459E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.91D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.95D-05 Max=3.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.72D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.91D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.35D-08 Max=8.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.65D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.53D-09 Max=3.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000428265 -0.000443012 0.000413403 2 6 0.005053913 -0.001922280 0.005062251 3 6 0.001091870 -0.000606584 0.001460789 4 6 0.000760113 -0.000479562 0.001146513 5 6 0.003308760 0.000210766 0.004651882 6 6 -0.000107686 0.000233938 0.000524697 7 1 -0.000170037 0.000051476 -0.000102316 8 1 0.000628801 -0.000219852 0.000588038 9 1 0.000325657 0.000034360 0.000394392 10 1 -0.000150294 -0.000038206 -0.000144703 11 6 -0.000228826 -0.000234615 -0.000624514 12 1 0.000008067 -0.000019538 -0.000028256 13 1 -0.000131448 -0.000000843 -0.000205597 14 6 -0.000018528 0.000625133 -0.000683401 15 1 -0.000182692 0.000100138 -0.000291751 16 1 0.000077171 0.000058455 0.000011932 17 8 -0.004572403 0.001870898 -0.006779411 18 16 -0.005141890 -0.000613895 -0.005313869 19 8 -0.000978812 0.001393222 -0.000080077 ------------------------------------------------------------------- Cartesian Forces: Max 0.006779411 RMS 0.001987789 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002196 at pt 45 Maximum DWI gradient std dev = 0.010086491 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 1.21253 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056768 -1.607790 1.202273 2 6 0 0.820630 -1.589800 0.162278 3 6 0 1.623754 -0.382551 -0.143048 4 6 0 1.112330 0.909401 0.390731 5 6 0 -0.099002 0.826798 1.231943 6 6 0 -0.521248 -0.360085 1.754432 7 1 0 -0.512013 -2.530825 1.552445 8 1 0 1.040521 -2.485997 -0.419093 9 1 0 -0.521312 1.773205 1.575099 10 1 0 -1.294370 -0.396745 2.524541 11 6 0 1.724393 2.086398 0.186124 12 1 0 1.368170 3.020966 0.592347 13 1 0 2.629466 2.197269 -0.392290 14 6 0 2.782774 -0.502290 -0.807796 15 1 0 3.442401 0.326950 -1.018363 16 1 0 3.152966 -1.443693 -1.188424 17 8 0 -0.663880 -0.803508 -1.230929 18 16 0 -1.374475 0.368183 -0.802952 19 8 0 -2.716956 0.503581 -0.350995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360786 0.000000 3 C 2.476944 1.481783 0.000000 4 C 2.891650 2.526516 1.488494 0.000000 5 C 2.435135 2.798186 2.514163 1.477087 0.000000 6 C 1.441315 2.418220 2.863908 2.477873 1.363810 7 H 1.087135 2.143368 3.471495 3.977842 3.398077 8 H 2.145721 1.090649 2.200193 3.491375 3.872860 9 H 3.433064 3.886730 3.492939 2.194920 1.091691 10 H 2.178688 3.387756 3.953692 3.471508 2.144008 11 C 4.225177 3.785735 2.492829 1.342314 2.450530 12 H 4.881376 4.663037 3.491426 2.136541 2.715888 13 H 4.923104 4.233358 2.780116 2.138556 3.458447 14 C 3.650411 2.444122 1.341474 2.493936 3.772484 15 H 4.573688 3.455652 2.139403 2.784605 4.225548 16 H 4.005589 2.699173 2.134788 3.492130 4.646353 17 O 2.633614 2.182441 2.567871 2.952755 3.007111 18 S 3.108335 3.095780 3.160452 2.811049 2.444986 19 O 3.734586 4.142488 4.435114 3.921515 3.076336 6 7 8 9 10 6 C 0.000000 7 H 2.180137 0.000000 8 H 3.418016 2.509847 0.000000 9 H 2.140815 4.304100 4.955495 0.000000 10 H 1.091847 2.472115 4.299031 2.491534 0.000000 11 C 3.672570 5.309152 4.662700 2.659047 4.554901 12 H 4.043741 5.939634 5.608655 2.468369 4.743758 13 H 4.590802 6.000479 4.945548 3.738696 5.534735 14 C 4.183514 4.532252 2.668639 4.666159 5.266755 15 H 4.885788 5.514827 3.747109 4.952647 5.959270 16 H 4.830574 4.703858 2.478042 5.611221 5.887359 17 O 3.021481 3.279307 2.528800 3.812292 3.829690 18 S 2.792595 3.833534 3.758444 2.890865 3.415222 19 O 3.162258 4.206242 4.802171 3.184750 3.332122 11 12 13 14 15 11 C 0.000000 12 H 1.079503 0.000000 13 H 1.079820 1.799682 0.000000 14 C 2.968055 4.046583 2.735647 0.000000 15 H 2.738247 3.762252 2.133289 1.080317 0.000000 16 H 4.048672 5.127359 3.763573 1.080814 1.802185 17 O 4.007923 4.698953 4.533663 3.485570 4.264348 18 S 3.678794 4.062785 4.421057 4.247407 4.821867 19 O 4.745460 4.890334 5.608432 5.609587 6.197923 16 17 18 19 16 H 0.000000 17 O 3.870395 0.000000 18 S 4.891749 1.435607 0.000000 19 O 6.240925 2.588027 1.422973 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5222145 0.9174448 0.8470034 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7307876009 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000163 -0.000027 0.000096 Rot= 1.000000 0.000055 -0.000026 -0.000038 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) = 0.193251463645E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.68D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.70D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.29D-06 Max=8.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=8.31D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.60D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=3.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000408033 -0.000401824 0.000496163 2 6 0.004848072 -0.001746258 0.004989226 3 6 0.001291919 -0.000611860 0.001665372 4 6 0.000936836 -0.000520758 0.001376574 5 6 0.003293545 0.000080169 0.004567799 6 6 -0.000102166 0.000140327 0.000559458 7 1 -0.000142521 0.000038156 -0.000082779 8 1 0.000645455 -0.000207163 0.000631173 9 1 0.000353113 0.000022215 0.000424681 10 1 -0.000138800 -0.000033310 -0.000123312 11 6 -0.000244621 -0.000257220 -0.000711305 12 1 0.000001834 -0.000018406 -0.000047093 13 1 -0.000144542 -0.000003612 -0.000223489 14 6 -0.000009951 0.000679634 -0.000771425 15 1 -0.000196527 0.000105895 -0.000305905 16 1 0.000076590 0.000068263 -0.000009397 17 8 -0.004424584 0.001726872 -0.006889537 18 16 -0.005376168 -0.000591822 -0.005518702 19 8 -0.001075517 0.001530702 -0.000027503 ------------------------------------------------------------------- Cartesian Forces: Max 0.006889537 RMS 0.002001408 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0003998100 Current lowest Hessian eigenvalue = 0.0000626941 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001367 at pt 45 Maximum DWI gradient std dev = 0.007779118 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 1.51571 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055139 -1.609341 1.203715 2 6 0 0.836619 -1.595455 0.179256 3 6 0 1.628172 -0.384544 -0.137102 4 6 0 1.115739 0.907500 0.395650 5 6 0 -0.087999 0.826656 1.247362 6 6 0 -0.521613 -0.359202 1.756384 7 1 0 -0.517886 -2.530389 1.549900 8 1 0 1.065980 -2.494328 -0.394339 9 1 0 -0.507242 1.773844 1.592008 10 1 0 -1.300418 -0.398164 2.520534 11 6 0 1.723554 2.085580 0.183617 12 1 0 1.368025 3.020365 0.590011 13 1 0 2.624098 2.197181 -0.401789 14 6 0 2.782846 -0.499999 -0.810579 15 1 0 3.435323 0.332225 -1.031028 16 1 0 3.155918 -1.440978 -1.189399 17 8 0 -0.675031 -0.799045 -1.248302 18 16 0 -1.381297 0.367319 -0.810087 19 8 0 -2.719797 0.507600 -0.351000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358287 0.000000 3 C 2.476178 1.480860 0.000000 4 C 2.891092 2.527750 1.488552 0.000000 5 C 2.436609 2.803996 2.515748 1.476799 0.000000 6 C 1.444260 2.420836 2.864874 2.477308 1.361390 7 H 1.087340 2.141833 3.472203 3.977449 3.397952 8 H 2.143336 1.090683 2.198504 3.492705 3.880178 9 H 3.435274 3.892815 3.494059 2.194514 1.091655 10 H 2.179835 3.388513 3.954725 3.472421 2.142687 11 C 4.225730 3.786383 2.492684 1.342487 2.449116 12 H 4.882234 4.664430 3.491385 2.136732 2.713757 13 H 4.923979 4.232822 2.779790 2.138768 3.457384 14 C 3.652695 2.442866 1.341705 2.493047 3.773180 15 H 4.576799 3.454563 2.139780 2.783311 4.224846 16 H 4.008271 2.697448 2.134805 3.491426 4.647899 17 O 2.655792 2.226494 2.590621 2.970140 3.035761 18 S 3.117897 3.122569 3.174132 2.825029 2.473197 19 O 3.741521 4.165586 4.443704 3.927944 3.095629 6 7 8 9 10 6 C 0.000000 7 H 2.180986 0.000000 8 H 3.421231 2.507986 0.000000 9 H 2.139419 4.304452 4.963657 0.000000 10 H 1.091779 2.469994 4.300026 2.491768 0.000000 11 C 3.673054 5.310175 4.662831 2.656537 4.557913 12 H 4.043838 5.940447 5.609992 2.464637 4.746982 13 H 4.592200 6.002588 4.943484 3.736271 5.538737 14 C 4.186713 4.537530 2.664251 4.665561 5.270648 15 H 4.889282 5.521197 3.742801 4.949990 5.964420 16 H 4.834471 4.710351 2.471742 5.611599 5.891519 17 O 3.040581 3.294264 2.575724 3.836049 3.841346 18 S 2.802439 3.835587 3.788276 2.917592 3.418412 19 O 3.166138 4.206092 4.831724 3.205316 3.328777 11 12 13 14 15 11 C 0.000000 12 H 1.079527 0.000000 13 H 1.079877 1.799727 0.000000 14 C 2.965762 4.044296 2.732598 0.000000 15 H 2.734918 3.758668 2.128871 1.080241 0.000000 16 H 4.046413 5.125080 3.760235 1.080801 1.802054 17 O 4.015553 4.705461 4.536320 3.498277 4.268722 18 S 3.685101 4.069115 4.422475 4.253508 4.821813 19 O 4.745440 4.889762 5.604861 5.612980 6.195054 16 17 18 19 16 H 0.000000 17 O 3.884806 0.000000 18 S 4.898994 1.432218 0.000000 19 O 6.246911 2.587188 1.421978 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5142569 0.9117453 0.8442289 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2740513843 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000187 -0.000027 0.000107 Rot= 1.000000 0.000061 -0.000037 -0.000043 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) = 0.745906113991E-03 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.72D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.61D-05 Max=2.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.91D-06 Max=8.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.68D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.95D-08 Max=5.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.58D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=3.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000395394 -0.000359098 0.000556835 2 6 0.004510970 -0.001535252 0.004760356 3 6 0.001430320 -0.000593276 0.001789276 4 6 0.001069201 -0.000533124 0.001536747 5 6 0.003158091 -0.000038638 0.004327341 6 6 -0.000084296 0.000055660 0.000570247 7 1 -0.000113492 0.000026621 -0.000063763 8 1 0.000630008 -0.000183772 0.000642081 9 1 0.000360784 0.000008934 0.000430994 10 1 -0.000123722 -0.000028504 -0.000103400 11 6 -0.000256526 -0.000269523 -0.000758889 12 1 -0.000006243 -0.000016285 -0.000064759 13 1 -0.000150379 -0.000007067 -0.000228457 14 6 -0.000013729 0.000695162 -0.000818003 15 1 -0.000201120 0.000104785 -0.000303483 16 1 0.000069582 0.000074068 -0.000031455 17 8 -0.004166274 0.001573776 -0.006739804 18 16 -0.005402693 -0.000576477 -0.005515279 19 8 -0.001105876 0.001602010 0.000013414 ------------------------------------------------------------------- Cartesian Forces: Max 0.006739804 RMS 0.001949720 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000810 at pt 45 Maximum DWI gradient std dev = 0.006320010 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 1.81890 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053559 -1.610765 1.205525 2 6 0 0.852024 -1.600545 0.195890 3 6 0 1.633160 -0.386542 -0.130567 4 6 0 1.119658 0.905496 0.401240 5 6 0 -0.077110 0.826206 1.262366 6 6 0 -0.521918 -0.358702 1.758441 7 1 0 -0.522710 -2.530193 1.547935 8 1 0 1.091735 -2.502448 -0.368746 9 1 0 -0.492553 1.774079 1.609607 10 1 0 -1.305952 -0.399451 2.517033 11 6 0 1.722646 2.084716 0.180901 12 1 0 1.367525 3.019841 0.586908 13 1 0 2.618432 2.196982 -0.411723 14 6 0 2.782897 -0.497623 -0.813585 15 1 0 3.427961 0.337621 -1.043944 16 1 0 3.158621 -1.437980 -1.191275 17 8 0 -0.685864 -0.794852 -1.265816 18 16 0 -1.388364 0.366468 -0.817409 19 8 0 -2.722772 0.511909 -0.350913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356299 0.000000 3 C 2.475659 1.480051 0.000000 4 C 2.890481 2.528643 1.488578 0.000000 5 C 2.437747 2.808875 2.517150 1.476509 0.000000 6 C 1.446629 2.423108 2.865918 2.476885 1.359393 7 H 1.087518 2.140598 3.472806 3.976963 3.397870 8 H 2.141291 1.090736 2.197028 3.493958 3.886729 9 H 3.437029 3.898021 3.495017 2.194040 1.091620 10 H 2.180785 3.389276 3.955797 3.473190 2.141606 11 C 4.226267 3.786734 2.492415 1.342648 2.447966 12 H 4.883101 4.665469 3.491242 2.136906 2.712056 13 H 4.924832 4.232092 2.779282 2.138965 3.456523 14 C 3.655321 2.442079 1.341919 2.492169 3.773822 15 H 4.580098 3.453858 2.140089 2.781960 4.224134 16 H 4.011559 2.696488 2.134867 3.490752 4.649392 17 O 2.678255 2.269543 2.614074 2.988339 3.064330 18 S 3.127846 3.148849 3.188790 2.840041 2.501242 19 O 3.748725 4.188152 4.453078 3.935087 3.114639 6 7 8 9 10 6 C 0.000000 7 H 2.181670 0.000000 8 H 3.424098 2.506166 0.000000 9 H 2.138170 4.304819 4.971170 0.000000 10 H 1.091711 2.468336 4.301072 2.491841 0.000000 11 C 3.673824 5.311100 4.662857 2.654204 4.560811 12 H 4.044383 5.941332 5.611150 2.461244 4.750202 13 H 4.593793 6.004433 4.941386 3.734013 5.542551 14 C 4.190037 4.542593 2.660307 4.664875 5.274594 15 H 4.892828 5.527205 3.738963 4.947239 5.969403 16 H 4.838598 4.716821 2.466103 5.611892 5.895974 17 O 3.059940 3.309867 2.623066 3.860678 3.853673 18 S 2.812757 3.838600 3.818752 2.945209 3.422269 19 O 3.170346 4.207170 4.861803 3.226544 3.326119 11 12 13 14 15 11 C 0.000000 12 H 1.079542 0.000000 13 H 1.079926 1.799758 0.000000 14 C 2.963378 4.041932 2.729366 0.000000 15 H 2.731426 3.754914 2.124209 1.080188 0.000000 16 H 4.044042 5.122707 3.756655 1.080782 1.801946 17 O 4.023161 4.711781 4.538604 3.510721 4.272620 18 S 3.691529 4.075220 4.423775 4.259822 4.821736 19 O 4.745344 4.888738 5.601039 5.616548 6.192107 16 17 18 19 16 H 0.000000 17 O 3.898620 0.000000 18 S 4.906208 1.429419 0.000000 19 O 6.252924 2.587212 1.421062 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5062940 0.9059311 0.8413934 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8133808400 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000200 -0.000027 0.000112 Rot= 1.000000 0.000065 -0.000045 -0.000047 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) = -0.393492698493E-03 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.47D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.56D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.60D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.56D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.02D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000398366 -0.000321406 0.000597763 2 6 0.004132380 -0.001329226 0.004458683 3 6 0.001510407 -0.000560210 0.001843142 4 6 0.001154642 -0.000522583 0.001627536 5 6 0.002957149 -0.000133965 0.004010415 6 6 -0.000054552 -0.000011313 0.000563689 7 1 -0.000086621 0.000017442 -0.000047081 8 1 0.000594750 -0.000156341 0.000629365 9 1 0.000353485 -0.000003326 0.000419839 10 1 -0.000108049 -0.000024437 -0.000086902 11 6 -0.000265392 -0.000273217 -0.000769163 12 1 -0.000014942 -0.000014044 -0.000078924 13 1 -0.000150395 -0.000010430 -0.000223219 14 6 -0.000026578 0.000677452 -0.000826933 15 1 -0.000198702 0.000098661 -0.000289876 16 1 0.000058645 0.000075748 -0.000050587 17 8 -0.003874329 0.001431626 -0.006443473 18 16 -0.005290901 -0.000560233 -0.005375661 19 8 -0.001089361 0.001619801 0.000041388 ------------------------------------------------------------------- Cartesian Forces: Max 0.006443473 RMS 0.001861722 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000453 at pt 45 Maximum DWI gradient std dev = 0.005505387 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 2.12211 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051920 -1.612100 1.207665 2 6 0 0.866933 -1.605155 0.212237 3 6 0 1.638641 -0.388527 -0.123530 4 6 0 1.124025 0.903424 0.407402 5 6 0 -0.066375 0.825479 1.276950 6 6 0 -0.522115 -0.358509 1.760582 7 1 0 -0.526594 -2.530204 1.546490 8 1 0 1.117454 -2.510231 -0.342667 9 1 0 -0.477538 1.773936 1.627567 10 1 0 -1.311037 -0.400645 2.513916 11 6 0 1.721663 2.083817 0.178046 12 1 0 1.366623 3.019394 0.583104 13 1 0 2.612561 2.196672 -0.421872 14 6 0 2.782903 -0.495228 -0.816751 15 1 0 3.420414 0.343006 -1.056912 16 1 0 3.160969 -1.434799 -1.193994 17 8 0 -0.696485 -0.790842 -1.283435 18 16 0 -1.395640 0.365617 -0.824895 19 8 0 -2.725835 0.516463 -0.350756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354701 0.000000 3 C 2.475320 1.479343 0.000000 4 C 2.889832 2.529259 1.488575 0.000000 5 C 2.438606 2.812945 2.518380 1.476226 0.000000 6 C 1.448548 2.425067 2.866992 2.476560 1.357728 7 H 1.087673 2.139594 3.473325 3.976414 3.397803 8 H 2.139534 1.090799 2.195742 3.495094 3.892502 9 H 3.438416 3.902436 3.495826 2.193536 1.091584 10 H 2.181579 3.390003 3.956876 3.473835 2.140712 11 C 4.226762 3.786852 2.492053 1.342797 2.447057 12 H 4.883961 4.666227 3.491024 2.137066 2.710751 13 H 4.925606 4.231217 2.778629 2.139140 3.455845 14 C 3.658126 2.441658 1.342116 2.491316 3.774419 15 H 4.583432 3.453452 2.140340 2.780590 4.223433 16 H 4.015228 2.696129 2.134962 3.490114 4.650825 17 O 2.701020 2.311799 2.638191 3.007279 3.092751 18 S 3.138192 3.174715 3.204295 2.855959 2.529064 19 O 3.756232 4.210250 4.463103 3.942837 3.133311 6 7 8 9 10 6 C 0.000000 7 H 2.182228 0.000000 8 H 3.426624 2.504438 0.000000 9 H 2.137054 4.305183 4.977942 0.000000 10 H 1.091644 2.467040 4.302091 2.491814 0.000000 11 C 3.674767 5.311920 4.662777 2.652098 4.563564 12 H 4.045245 5.942257 5.612119 2.458251 4.753374 13 H 4.595458 6.006005 4.939286 3.731972 5.546127 14 C 4.193385 4.547395 2.656823 4.664148 5.278507 15 H 4.896317 5.532802 3.735602 4.944493 5.974149 16 H 4.842832 4.723164 2.461150 5.612122 5.900585 17 O 3.079506 3.326067 2.670527 3.885866 3.866498 18 S 2.823489 3.842459 3.849505 2.973355 3.426656 19 O 3.174855 4.209321 4.892015 3.248051 3.324016 11 12 13 14 15 11 C 0.000000 12 H 1.079550 0.000000 13 H 1.079970 1.799780 0.000000 14 C 2.960967 4.039556 2.726036 0.000000 15 H 2.727874 3.751101 2.119429 1.080154 0.000000 16 H 4.041628 5.120312 3.752933 1.080759 1.801859 17 O 4.030761 4.717868 4.540629 3.522971 4.276187 18 S 3.698064 4.081064 4.425026 4.266303 4.821692 19 O 4.745152 4.887224 5.597019 5.620219 6.189112 16 17 18 19 16 H 0.000000 17 O 3.911858 0.000000 18 S 4.913290 1.427051 0.000000 19 O 6.258828 2.587895 1.420204 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4983573 0.9000377 0.8385050 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3511706231 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000205 -0.000028 0.000113 Rot= 1.000000 0.000068 -0.000052 -0.000050 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) = -0.146968317040E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 1.0000 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=1.43D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.25D-06 Max=8.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.57D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.41D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.34D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.54D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.90D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000417401 -0.000289988 0.000624091 2 6 0.003757434 -0.001144603 0.004129938 3 6 0.001540511 -0.000519269 0.001840183 4 6 0.001196582 -0.000495568 0.001656673 5 6 0.002725120 -0.000203132 0.003663114 6 6 -0.000014755 -0.000060215 0.000545941 7 1 -0.000062790 0.000010451 -0.000032783 8 1 0.000549279 -0.000129121 0.000601159 9 1 0.000335973 -0.000013476 0.000397245 10 1 -0.000092826 -0.000021164 -0.000073754 11 6 -0.000270643 -0.000270106 -0.000746686 12 1 -0.000023153 -0.000012267 -0.000088247 13 1 -0.000146075 -0.000013113 -0.000210640 14 6 -0.000043526 0.000633900 -0.000803912 15 1 -0.000191408 0.000089186 -0.000269652 16 1 0.000046159 0.000073763 -0.000064531 17 8 -0.003588446 0.001303853 -0.006075498 18 16 -0.005091143 -0.000535082 -0.005151024 19 8 -0.001043693 0.001595949 0.000058382 ------------------------------------------------------------------- Cartesian Forces: Max 0.006075498 RMS 0.001755025 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.005156750 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 2.42532 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050123 -1.613377 1.210118 2 6 0 0.881440 -1.609366 0.228343 3 6 0 1.644541 -0.390487 -0.116077 4 6 0 1.128776 0.901317 0.414028 5 6 0 -0.055825 0.824516 1.291109 6 6 0 -0.522152 -0.358562 1.762795 7 1 0 -0.529601 -2.530396 1.545538 8 1 0 1.142927 -2.517609 -0.316363 9 1 0 -0.462436 1.773447 1.645620 10 1 0 -1.315702 -0.401779 2.511095 11 6 0 1.720608 2.082895 0.175131 12 1 0 1.365302 3.019009 0.578720 13 1 0 2.606566 2.196265 -0.432032 14 6 0 2.782856 -0.492880 -0.820005 15 1 0 3.412765 0.348259 -1.069783 16 1 0 3.162909 -1.431551 -1.197421 17 8 0 -0.707000 -0.786955 -1.301155 18 16 0 -1.403094 0.364773 -0.832521 19 8 0 -2.728952 0.521220 -0.350547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353406 0.000000 3 C 2.475103 1.478720 0.000000 4 C 2.889161 2.529661 1.488551 0.000000 5 C 2.439245 2.816331 2.519454 1.475957 0.000000 6 C 1.450112 2.426752 2.868054 2.476293 1.356326 7 H 1.087809 2.138769 3.473768 3.975824 3.397739 8 H 2.138024 1.090865 2.194625 3.496102 3.897535 9 H 3.439512 3.906162 3.496504 2.193031 1.091550 10 H 2.182247 3.390671 3.957928 3.474366 2.139966 11 C 4.227188 3.786796 2.491628 1.342931 2.446353 12 H 4.884782 4.666770 3.490756 2.137215 2.709778 13 H 4.926259 4.230246 2.777878 2.139292 3.455320 14 C 3.660967 2.441507 1.342297 2.490503 3.774976 15 H 4.586671 3.453264 2.140541 2.779240 4.222766 16 H 4.019064 2.696205 2.135078 3.489518 4.652189 17 O 2.724143 2.353480 2.662957 3.026911 3.121010 18 S 3.148965 3.200273 3.220526 2.872652 2.556619 19 O 3.764081 4.231955 4.473659 3.951090 3.151608 6 7 8 9 10 6 C 0.000000 7 H 2.182686 0.000000 8 H 3.428830 2.502836 0.000000 9 H 2.136061 4.305531 4.983948 0.000000 10 H 1.091578 2.466022 4.303035 2.491731 0.000000 11 C 3.675780 5.312618 4.662609 2.650241 4.566127 12 H 4.046294 5.943171 5.612910 2.455672 4.756432 13 H 4.597094 6.007299 4.937229 3.730172 5.549415 14 C 4.196662 4.551882 2.653780 4.663418 5.282300 15 H 4.899659 5.537942 3.732694 4.941837 5.978598 16 H 4.847046 4.729261 2.456850 5.612309 5.905207 17 O 3.099271 3.342861 2.717942 3.911388 3.879707 18 S 2.834596 3.847097 3.880305 3.001730 3.431473 19 O 3.179653 4.212440 4.922104 3.269534 3.322378 11 12 13 14 15 11 C 0.000000 12 H 1.079553 0.000000 13 H 1.080009 1.799795 0.000000 14 C 2.958595 4.037233 2.722701 0.000000 15 H 2.724366 3.747342 2.114665 1.080134 0.000000 16 H 4.039240 5.117963 3.749184 1.080734 1.801788 17 O 4.038408 4.723741 4.542543 3.535121 4.279568 18 S 3.704702 4.086635 4.426300 4.272926 4.821728 19 O 4.744866 4.885223 5.592868 5.623950 6.186106 16 17 18 19 16 H 0.000000 17 O 3.924596 0.000000 18 S 4.920194 1.425006 0.000000 19 O 6.264546 2.589067 1.419392 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4904641 0.8940902 0.8355646 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8887033946 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000205 -0.000031 0.000112 Rot= 1.000000 0.000069 -0.000057 -0.000051 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) = -0.247517898856E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.28D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.16D-08 Max=7.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.52D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.84D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000449529 -0.000264178 0.000641180 2 6 0.003405759 -0.000985424 0.003798336 3 6 0.001530459 -0.000474858 0.001793336 4 6 0.001201450 -0.000458097 0.001635090 5 6 0.002482841 -0.000248352 0.003310865 6 6 0.000032440 -0.000093955 0.000522458 7 1 -0.000041800 0.000005203 -0.000020266 8 1 0.000500078 -0.000104305 0.000563941 9 1 0.000312149 -0.000021184 0.000367856 10 1 -0.000078297 -0.000018623 -0.000063138 11 6 -0.000271014 -0.000261909 -0.000697556 12 1 -0.000030051 -0.000011206 -0.000092345 13 1 -0.000138679 -0.000014822 -0.000193255 14 6 -0.000059612 0.000572396 -0.000755443 15 1 -0.000180975 0.000077733 -0.000246128 16 1 0.000034013 0.000068904 -0.000072433 17 8 -0.003327278 0.001189113 -0.005682270 18 16 -0.004838847 -0.000497331 -0.004877449 19 8 -0.000982165 0.001540896 0.000067219 ------------------------------------------------------------------- Cartesian Forces: Max 0.005682270 RMS 0.001640294 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000092 at pt 33 Maximum DWI gradient std dev = 0.005107595 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 2.72854 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048072 -1.614621 1.212884 2 6 0 0.895629 -1.613250 0.244242 3 6 0 1.650785 -0.392412 -0.108296 4 6 0 1.133838 0.899203 0.421008 5 6 0 -0.045487 0.823357 1.304833 6 6 0 -0.521977 -0.358814 1.765076 7 1 0 -0.531751 -2.530745 1.545089 8 1 0 1.168028 -2.524560 -0.290021 9 1 0 -0.447444 1.772652 1.663545 10 1 0 -1.319946 -0.402880 2.508517 11 6 0 1.719489 2.081959 0.172240 12 1 0 1.363574 3.018661 0.573920 13 1 0 2.600527 2.195788 -0.442019 14 6 0 2.782756 -0.490640 -0.823270 15 1 0 3.405088 0.353278 -1.082449 16 1 0 3.164434 -1.428345 -1.201370 17 8 0 -0.717519 -0.783152 -1.318997 18 16 0 -1.410705 0.363949 -0.840271 19 8 0 -2.732106 0.526135 -0.350299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352346 0.000000 3 C 2.474960 1.478171 0.000000 4 C 2.888475 2.529903 1.488511 0.000000 5 C 2.439713 2.819149 2.520390 1.475705 0.000000 6 C 1.451397 2.428199 2.869067 2.476055 1.355136 7 H 1.087928 2.138086 3.474135 3.975209 3.397672 8 H 2.136729 1.090929 2.193658 3.496982 3.901887 9 H 3.440380 3.909296 3.497068 2.192547 1.091515 10 H 2.182807 3.391269 3.958922 3.474791 2.139336 11 C 4.227519 3.786621 2.491171 1.343051 2.445810 12 H 4.885522 4.667147 3.490462 2.137350 2.709067 13 H 4.926763 4.229232 2.777077 2.139421 3.454916 14 C 3.663720 2.441534 1.342459 2.489743 3.775496 15 H 4.589716 3.453220 2.140703 2.777948 4.222151 16 H 4.022874 2.696565 2.135206 3.488970 4.653473 17 O 2.747712 2.394791 2.688371 3.047205 3.149124 18 S 3.160214 3.225626 3.237374 2.889987 2.583863 19 O 3.772322 4.253340 4.484643 3.959749 3.169499 6 7 8 9 10 6 C 0.000000 7 H 2.183065 0.000000 8 H 3.430743 2.501382 0.000000 9 H 2.135184 4.305852 4.989208 0.000000 10 H 1.091514 2.465209 4.303877 2.491621 0.000000 11 C 3.676774 5.313175 4.662383 2.648634 4.568455 12 H 4.047405 5.944016 5.613549 2.453488 4.759295 13 H 4.598618 6.008317 4.935266 3.728614 5.552373 14 C 4.199783 4.555997 2.651139 4.662717 5.285894 15 H 4.902787 5.542585 3.730193 4.939343 5.982706 16 H 4.851116 4.734987 2.453137 5.612467 5.909696 17 O 3.119264 3.360294 2.765246 3.937084 3.893249 18 S 2.846060 3.852499 3.911026 3.030085 3.436662 19 O 3.184748 4.216464 4.951911 3.290753 3.321159 11 12 13 14 15 11 C 0.000000 12 H 1.079552 0.000000 13 H 1.080045 1.799806 0.000000 14 C 2.956322 4.035023 2.719459 0.000000 15 H 2.720997 3.743742 2.110051 1.080124 0.000000 16 H 4.036943 5.115723 3.745524 1.080708 1.801732 17 O 4.046191 4.729468 4.544514 3.547286 4.282911 18 S 3.711450 4.091950 4.427666 4.279688 4.821891 19 O 4.744505 4.882771 5.588660 5.627720 6.183128 16 17 18 19 16 H 0.000000 17 O 3.936963 0.000000 18 S 4.926928 1.423209 0.000000 19 O 6.270048 2.590592 1.418617 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4826224 0.8881038 0.8325678 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4264559155 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000204 -0.000034 0.000114 Rot= 1.000000 0.000071 -0.000060 -0.000052 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) = -0.340762727751E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.19D-07 Max=3.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.02D-08 Max=7.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.50D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.78D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000490548 -0.000243001 0.000653509 2 6 0.003083812 -0.000850179 0.003476110 3 6 0.001489749 -0.000429858 0.001714216 4 6 0.001176690 -0.000415241 0.001574406 5 6 0.002242445 -0.000273892 0.002967253 6 6 0.000084067 -0.000116202 0.000497720 7 1 -0.000023191 0.000001217 -0.000008866 8 1 0.000451040 -0.000082696 0.000522295 9 1 0.000284864 -0.000026521 0.000334918 10 1 -0.000064479 -0.000016688 -0.000054135 11 6 -0.000265161 -0.000250164 -0.000628468 12 1 -0.000035134 -0.000010847 -0.000091594 13 1 -0.000129140 -0.000015526 -0.000173079 14 6 -0.000070908 0.000500454 -0.000688094 15 1 -0.000168650 0.000065399 -0.000221457 16 1 0.000023487 0.000062074 -0.000074546 17 8 -0.003097606 0.001085386 -0.005290717 18 16 -0.004558668 -0.000447284 -0.004580062 19 8 -0.000913764 0.001463569 0.000070590 ------------------------------------------------------------------- Cartesian Forces: Max 0.005290717 RMS 0.001524037 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 21 Maximum DWI gradient std dev = 0.005225700 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 3.03177 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045679 -1.615852 1.215980 2 6 0 0.909568 -1.616863 0.259959 3 6 0 1.657307 -0.394292 -0.100272 4 6 0 1.139144 0.897104 0.428234 5 6 0 -0.035386 0.822038 1.318102 6 6 0 -0.521536 -0.359231 1.767435 7 1 0 -0.533029 -2.531237 1.545184 8 1 0 1.192685 -2.531083 -0.263776 9 1 0 -0.432726 1.771588 1.681151 10 1 0 -1.323746 -0.403968 2.506167 11 6 0 1.718329 2.081016 0.169460 12 1 0 1.361478 3.018321 0.568886 13 1 0 2.594521 2.195273 -0.451667 14 6 0 2.782622 -0.488559 -0.826471 15 1 0 3.397454 0.357982 -1.094823 16 1 0 3.165585 -1.425284 -1.205628 17 8 0 -0.728151 -0.779407 -1.336995 18 16 0 -1.418457 0.363166 -0.848135 19 8 0 -2.735284 0.531164 -0.350022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351471 0.000000 3 C 2.474851 1.477687 0.000000 4 C 2.887784 2.530030 1.488461 0.000000 5 C 2.440050 2.821497 2.521201 1.475473 0.000000 6 C 1.452459 2.429441 2.870003 2.475823 1.354120 7 H 1.088033 2.137515 3.474426 3.974578 3.397598 8 H 2.135620 1.090987 2.192825 3.497744 3.905627 9 H 3.441066 3.911923 3.497534 2.192099 1.091480 10 H 2.183277 3.391792 3.959835 3.475114 2.138799 11 C 4.227737 3.786369 2.490709 1.343155 2.445387 12 H 4.886141 4.667397 3.490160 2.137470 2.708544 13 H 4.927106 4.228222 2.776274 2.139530 3.454601 14 C 3.666290 2.441666 1.342604 2.489049 3.775980 15 H 4.592494 3.453263 2.140832 2.776746 4.221604 16 H 4.026502 2.697084 2.135335 3.488474 4.654663 17 O 2.771838 2.435923 2.714444 3.068146 3.177121 18 S 3.172002 3.250860 3.254745 2.907840 2.610754 19 O 3.781007 4.274464 4.495965 3.968726 3.186958 6 7 8 9 10 6 C 0.000000 7 H 2.183378 0.000000 8 H 3.432392 2.500085 0.000000 9 H 2.134414 4.306141 4.993764 0.000000 10 H 1.091451 2.464548 4.304605 2.491507 0.000000 11 C 3.677680 5.313578 4.662130 2.647262 4.570510 12 H 4.048472 5.944738 5.614063 2.451662 4.761885 13 H 4.599970 6.009067 4.933446 3.727285 5.554966 14 C 4.202682 4.559696 2.648855 4.662070 5.289223 15 H 4.905650 5.546704 3.728049 4.937063 5.986436 16 H 4.854939 4.740237 2.449941 5.612604 5.913932 17 O 3.139542 3.378452 2.812434 3.962835 3.907119 18 S 2.857889 3.858695 3.941601 3.058203 3.442209 19 O 3.190158 4.221378 4.981339 3.311509 3.320351 11 12 13 14 15 11 C 0.000000 12 H 1.079549 0.000000 13 H 1.080077 1.799815 0.000000 14 C 2.954202 4.032974 2.716397 0.000000 15 H 2.717851 3.740391 2.105703 1.080122 0.000000 16 H 4.034793 5.113641 3.742058 1.080682 1.801688 17 O 4.054219 4.735154 4.546722 3.559601 4.286365 18 S 3.718324 4.097053 4.429199 4.286604 4.822228 19 O 4.744109 4.879939 5.584480 5.631530 6.180226 16 17 18 19 16 H 0.000000 17 O 3.949126 0.000000 18 S 4.933538 1.421612 0.000000 19 O 6.275349 2.592353 1.417876 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4748360 0.8820858 0.8295061 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9643639458 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000203 -0.000039 0.000119 Rot= 1.000000 0.000071 -0.000061 -0.000053 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) = -0.426777435291E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.45D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.15D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=7.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.48D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.70D-09 Max=2.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000536190 -0.000225618 0.000664308 2 6 0.002791796 -0.000735394 0.003168980 3 6 0.001426757 -0.000386104 0.001612855 4 6 0.001129582 -0.000370922 0.001485641 5 6 0.002010721 -0.000284286 0.002639319 6 6 0.000137257 -0.000130419 0.000475029 7 1 -0.000006590 -0.000001907 0.000001893 8 1 0.000404256 -0.000064373 0.000479169 9 1 0.000256073 -0.000029732 0.000300574 10 1 -0.000051387 -0.000015246 -0.000046009 11 6 -0.000252082 -0.000236155 -0.000546068 12 1 -0.000038185 -0.000011020 -0.000086848 13 1 -0.000118120 -0.000015375 -0.000151623 14 6 -0.000074911 0.000424604 -0.000608058 15 1 -0.000155272 0.000053041 -0.000196882 16 1 0.000015267 0.000054126 -0.000071810 17 8 -0.002899581 0.000991048 -0.004915119 18 16 -0.004267665 -0.000387721 -0.004276044 19 8 -0.000844105 0.001371454 0.000070693 ------------------------------------------------------------------- Cartesian Forces: Max 0.004915119 RMS 0.001410250 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 70 Maximum DWI gradient std dev = 0.005420277 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 3.33499 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042866 -1.617085 1.219436 2 6 0 0.923309 -1.620249 0.275503 3 6 0 1.664044 -0.396123 -0.092087 4 6 0 1.144628 0.895039 0.435604 5 6 0 -0.025550 0.820593 1.330889 6 6 0 -0.520782 -0.359787 1.769891 7 1 0 -0.533393 -2.531867 1.545895 8 1 0 1.216855 -2.537189 -0.237736 9 1 0 -0.418430 1.770294 1.698264 10 1 0 -1.327058 -0.405062 2.504059 11 6 0 1.717159 2.080070 0.166871 12 1 0 1.359080 3.017960 0.563804 13 1 0 2.588634 2.194746 -0.460827 14 6 0 2.782483 -0.486678 -0.829528 15 1 0 3.389929 0.362311 -1.106829 16 1 0 3.166432 -1.422447 -1.209978 17 8 0 -0.739000 -0.775706 -1.355191 18 16 0 -1.426338 0.362447 -0.856106 19 8 0 -2.738483 0.536266 -0.349721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350745 0.000000 3 C 2.474748 1.477259 0.000000 4 C 2.887092 2.530077 1.488406 0.000000 5 C 2.440286 2.823453 2.521902 1.475261 0.000000 6 C 1.453341 2.430506 2.870844 2.475581 1.353246 7 H 1.088126 2.137036 3.474639 3.973938 3.397517 8 H 2.134675 1.091038 2.192112 3.498399 3.908818 9 H 3.441607 3.914114 3.497916 2.191696 1.091444 10 H 2.183668 3.392240 3.960649 3.475341 2.138335 11 C 4.227828 3.786074 2.490263 1.343245 2.445047 12 H 4.886609 4.667547 3.489865 2.137573 2.708144 13 H 4.927284 4.227254 2.775507 2.139622 3.454346 14 C 3.668606 2.441844 1.342731 2.488428 3.776429 15 H 4.594953 3.453346 2.140935 2.775658 4.221136 16 H 4.029830 2.697662 2.135461 3.488034 4.655749 17 O 2.796645 2.477032 2.741192 3.089723 3.205029 18 S 3.184402 3.276044 3.272555 2.926096 2.637244 19 O 3.790188 4.295368 4.507546 3.977940 3.203950 6 7 8 9 10 6 C 0.000000 7 H 2.183635 0.000000 8 H 3.433806 2.498947 0.000000 9 H 2.133742 4.306393 4.997666 0.000000 10 H 1.091390 2.463998 4.305218 2.491402 0.000000 11 C 3.678445 5.313817 4.661876 2.646104 4.572262 12 H 4.049408 5.945295 5.614479 2.450145 4.764137 13 H 4.601110 6.009564 4.931811 3.726160 5.557175 14 C 4.205311 4.562945 2.646886 4.661491 5.292239 15 H 4.908218 5.550285 3.726214 4.935034 5.989769 16 H 4.858438 4.744929 2.447193 5.612727 5.917821 17 O 3.160182 3.397451 2.859528 3.988542 3.921352 18 S 2.870107 3.865748 3.971995 3.085890 3.448135 19 O 3.195914 4.227200 5.010326 3.331623 3.319982 11 12 13 14 15 11 C 0.000000 12 H 1.079544 0.000000 13 H 1.080104 1.799821 0.000000 14 C 2.952274 4.031122 2.713587 0.000000 15 H 2.714989 3.737357 2.101716 1.080124 0.000000 16 H 4.032832 5.111756 3.738872 1.080659 1.801653 17 O 4.062615 4.740926 4.549354 3.572212 4.290084 18 S 3.725357 4.102006 4.430979 4.293705 4.822789 19 O 4.743727 4.876818 5.580420 5.635397 6.177452 16 17 18 19 16 H 0.000000 17 O 3.961283 0.000000 18 S 4.940103 1.420180 0.000000 19 O 6.280496 2.594258 1.417167 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4671070 0.8760378 0.8263684 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5020438031 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000204 -0.000046 0.000128 Rot= 1.000000 0.000072 -0.000061 -0.000053 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) = -0.505823573246E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.23D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.11D-07 Max=3.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.80D-08 Max=7.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000582616 -0.000211382 0.000675463 2 6 0.002527327 -0.000637394 0.002879177 3 6 0.001348489 -0.000344711 0.001497673 4 6 0.001066660 -0.000327939 0.001378533 5 6 0.001791306 -0.000283524 0.002330669 6 6 0.000189470 -0.000139436 0.000456442 7 1 0.000008233 -0.000004465 0.000012253 8 1 0.000360697 -0.000049106 0.000436310 9 1 0.000227058 -0.000031117 0.000266215 10 1 -0.000039086 -0.000014218 -0.000038283 11 6 -0.000231382 -0.000220905 -0.000456425 12 1 -0.000039214 -0.000011491 -0.000079170 13 1 -0.000106063 -0.000014606 -0.000129998 14 6 -0.000070582 0.000350028 -0.000520801 15 1 -0.000141373 0.000041313 -0.000173114 16 1 0.000009572 0.000045810 -0.000065469 17 8 -0.002729832 0.000905000 -0.004561782 18 16 -0.003977461 -0.000322576 -0.003976866 19 8 -0.000776436 0.001270719 0.000069172 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561782 RMS 0.001301355 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 69 Maximum DWI gradient std dev = 0.005630677 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 3.63822 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039560 -1.618336 1.223292 2 6 0 0.936885 -1.623438 0.290872 3 6 0 1.670939 -0.397898 -0.083816 4 6 0 1.150227 0.893022 0.443025 5 6 0 -0.016013 0.819049 1.343158 6 6 0 -0.519667 -0.360466 1.772473 7 1 0 -0.532786 -2.532634 1.547308 8 1 0 1.240503 -2.542890 -0.211999 9 1 0 -0.404689 1.768809 1.714718 10 1 0 -1.329831 -0.406178 2.502234 11 6 0 1.716023 2.079124 0.164551 12 1 0 1.356461 3.017554 0.558847 13 1 0 2.582959 2.194229 -0.469363 14 6 0 2.782380 -0.485025 -0.832370 15 1 0 3.382585 0.366225 -1.118390 16 1 0 3.167072 -1.419896 -1.214216 17 8 0 -0.750160 -0.772037 -1.373624 18 16 0 -1.434341 0.361813 -0.864182 19 8 0 -2.741703 0.541403 -0.349396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350140 0.000000 3 C 2.474633 1.476880 0.000000 4 C 2.886404 2.530066 1.488347 0.000000 5 C 2.440444 2.825078 2.522504 1.475068 0.000000 6 C 1.454077 2.431416 2.871579 2.475320 1.352492 7 H 1.088209 2.136633 3.474776 3.973297 3.397427 8 H 2.133874 1.091079 2.191505 3.498956 3.911519 9 H 3.442030 3.915929 3.498225 2.191340 1.091407 10 H 2.183991 3.392616 3.961357 3.475478 2.137933 11 C 4.227791 3.785760 2.489851 1.343321 2.444760 12 H 4.886904 4.667618 3.489588 2.137659 2.707813 13 H 4.927305 4.226358 2.774806 2.139699 3.454129 14 C 3.670624 2.442030 1.342842 2.487884 3.776842 15 H 4.597067 3.453436 2.141017 2.774698 4.220750 16 H 4.032780 2.698232 2.135579 3.487649 4.656723 17 O 2.822259 2.518244 2.768628 3.111929 3.232868 18 S 3.197491 3.301224 3.290729 2.944650 2.663282 19 O 3.799920 4.316073 4.519317 3.987316 3.220437 6 7 8 9 10 6 C 0.000000 7 H 2.183846 0.000000 8 H 3.435011 2.497963 0.000000 9 H 2.133159 4.306605 5.000964 0.000000 10 H 1.091332 2.463529 4.305718 2.491312 0.000000 11 C 3.679038 5.313894 4.661644 2.645133 4.573698 12 H 4.050156 5.945661 5.614818 2.448888 4.766011 13 H 4.602020 6.009830 4.930387 3.725215 5.558995 14 C 4.207640 4.565730 2.645194 4.660990 5.294910 15 H 4.910472 5.553328 3.724648 4.933273 5.992694 16 H 4.861558 4.749016 2.444836 5.612840 5.921297 17 O 3.181265 3.417426 2.906549 4.014113 3.936006 18 S 2.882754 3.873745 4.002178 3.112964 3.454488 19 O 3.202053 4.233969 5.038819 3.350929 3.320103 11 12 13 14 15 11 C 0.000000 12 H 1.079539 0.000000 13 H 1.080127 1.799827 0.000000 14 C 2.950564 4.029490 2.711078 0.000000 15 H 2.712451 3.734681 2.098151 1.080129 0.000000 16 H 4.031090 5.110090 3.736026 1.080638 1.801625 17 O 4.071505 4.746924 4.552592 3.585271 4.294224 18 S 3.732592 4.106890 4.433095 4.301032 4.823631 19 O 4.743421 4.873518 5.576580 5.639353 6.174863 16 17 18 19 16 H 0.000000 17 O 3.973643 0.000000 18 S 4.946717 1.418890 0.000000 19 O 6.285557 2.596230 1.416493 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4594381 0.8699578 0.8231417 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0389774286 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000209 -0.000053 0.000142 Rot= 1.000000 0.000072 -0.000060 -0.000053 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) = -0.578273491283E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.44D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.07D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.69D-08 Max=6.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.43D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.56D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000626549 -0.000199752 0.000687628 2 6 0.002287333 -0.000552989 0.002607152 3 6 0.001260554 -0.000306318 0.001375538 4 6 0.000993500 -0.000288078 0.001261250 5 6 0.001586052 -0.000274833 0.002043187 6 6 0.000238624 -0.000145360 0.000442857 7 1 0.000021379 -0.000006638 0.000022259 8 1 0.000320712 -0.000036571 0.000394685 9 1 0.000198671 -0.000030977 0.000232768 10 1 -0.000027684 -0.000013539 -0.000030705 11 6 -0.000203359 -0.000205163 -0.000364749 12 1 -0.000038390 -0.000012045 -0.000069641 13 1 -0.000093319 -0.000013466 -0.000108994 14 6 -0.000058101 0.000280489 -0.000430987 15 1 -0.000127293 0.000030683 -0.000150530 16 1 0.000006279 0.000037698 -0.000056790 17 8 -0.002583292 0.000826454 -0.004232167 18 16 -0.003695792 -0.000255924 -0.003689920 19 8 -0.000712424 0.001166328 0.000067160 ------------------------------------------------------------------- Cartesian Forces: Max 0.004232167 RMS 0.001198751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005814714 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 3.94143 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035701 -1.619620 1.227593 2 6 0 0.950309 -1.626454 0.306049 3 6 0 1.677940 -0.399615 -0.075532 4 6 0 1.155886 0.891060 0.450412 5 6 0 -0.006807 0.817430 1.354868 6 6 0 -0.518151 -0.361258 1.775218 7 1 0 -0.531148 -2.533542 1.549521 8 1 0 1.263589 -2.548198 -0.186666 9 1 0 -0.391630 1.767171 1.730352 10 1 0 -1.332011 -0.407334 2.500747 11 6 0 1.714973 2.078177 0.162567 12 1 0 1.353722 3.017082 0.554167 13 1 0 2.577597 2.193732 -0.477153 14 6 0 2.782359 -0.483616 -0.834927 15 1 0 3.375496 0.369702 -1.129425 16 1 0 3.167615 -1.417666 -1.218158 17 8 0 -0.761712 -0.768396 -1.392324 18 16 0 -1.442461 0.361281 -0.872364 19 8 0 -2.744943 0.546539 -0.349047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349632 0.000000 3 C 2.474493 1.476545 0.000000 4 C 2.885724 2.530016 1.488287 0.000000 5 C 2.440541 2.826422 2.523017 1.474896 0.000000 6 C 1.454691 2.432192 2.872206 2.475038 1.351840 7 H 1.088282 2.136292 3.474840 3.972659 3.397327 8 H 2.133200 1.091112 2.190993 3.499424 3.913781 9 H 3.442354 3.917414 3.498471 2.191032 1.091369 10 H 2.184256 3.392925 3.961954 3.475533 2.137580 11 C 4.227629 3.785445 2.489481 1.343384 2.444503 12 H 4.887024 4.667626 3.489334 2.137726 2.707514 13 H 4.927184 4.225553 2.774190 2.139765 3.453933 14 C 3.672323 2.442195 1.342936 2.487417 3.777217 15 H 4.598826 3.453514 2.141083 2.773872 4.220444 16 H 4.035309 2.698749 2.135686 3.487319 4.657582 17 O 2.848796 2.559639 2.796757 3.134749 3.260642 18 S 3.211349 3.326424 3.309201 2.963412 2.688816 19 O 3.810253 4.336581 4.531215 3.996785 3.236370 6 7 8 9 10 6 C 0.000000 7 H 2.184016 0.000000 8 H 3.436029 2.497127 0.000000 9 H 2.132658 4.306773 5.003711 0.000000 10 H 1.091276 2.463123 4.306115 2.491244 0.000000 11 C 3.679447 5.313817 4.661444 2.644324 4.574818 12 H 4.050685 5.945829 5.615095 2.447844 4.767490 13 H 4.602696 6.009894 4.929189 3.724425 5.560437 14 C 4.209655 4.568054 2.643748 4.660569 5.297224 15 H 4.912407 5.555848 3.723317 4.931783 5.995211 16 H 4.864275 4.752481 2.442825 5.612942 5.924328 17 O 3.202875 3.438510 2.953499 4.039452 3.951152 18 S 2.895877 3.882785 4.032116 3.139253 3.461336 19 O 3.208613 4.241738 5.066764 3.369262 3.320779 11 12 13 14 15 11 C 0.000000 12 H 1.079534 0.000000 13 H 1.080145 1.799831 0.000000 14 C 2.949083 4.028084 2.708897 0.000000 15 H 2.710252 3.732381 2.095039 1.080135 0.000000 16 H 4.029577 5.108652 3.733552 1.080619 1.801603 17 O 4.081009 4.753286 4.556614 3.598921 4.298939 18 S 3.740081 4.111801 4.435644 4.308637 4.824817 19 O 4.743260 4.870157 5.573068 5.643435 6.172522 16 17 18 19 16 H 0.000000 17 O 3.986414 0.000000 18 S 4.953486 1.417726 0.000000 19 O 6.290611 2.598208 1.415853 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4518341 0.8638426 0.8198128 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5746650277 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000216 -0.000061 0.000161 Rot= 1.000000 0.000072 -0.000058 -0.000053 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) = -0.644561210538E-02 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.44D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.03D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.57D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000665340 -0.000190232 0.000700422 2 6 0.002068832 -0.000479674 0.002352587 3 6 0.001167371 -0.000271191 0.001251813 4 6 0.000914669 -0.000252301 0.001140350 5 6 0.001395901 -0.000260726 0.001777946 6 6 0.000283082 -0.000149547 0.000434202 7 1 0.000032874 -0.000008518 0.000031799 8 1 0.000284331 -0.000026477 0.000354804 9 1 0.000171496 -0.000029619 0.000200879 10 1 -0.000017284 -0.000013155 -0.000023205 11 6 -0.000168983 -0.000189429 -0.000275239 12 1 -0.000035990 -0.000012505 -0.000059211 13 1 -0.000080197 -0.000012161 -0.000089181 14 6 -0.000038570 0.000218381 -0.000342444 15 1 -0.000113274 0.000021440 -0.000129348 16 1 0.000005055 0.000030206 -0.000046888 17 8 -0.002454350 0.000754748 -0.003924938 18 16 -0.003427603 -0.000191372 -0.003419683 19 8 -0.000652701 0.001062132 0.000065336 ------------------------------------------------------------------- Cartesian Forces: Max 0.003924938 RMS 0.001103136 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000078 at pt 69 Maximum DWI gradient std dev = 0.005942205 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 4.24465 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031243 -1.620948 1.232384 2 6 0 0.963579 -1.629311 0.321005 3 6 0 1.684999 -0.401270 -0.067297 4 6 0 1.161552 0.889162 0.457691 5 6 0 0.002028 0.815755 1.365975 6 6 0 -0.516202 -0.362156 1.778166 7 1 0 -0.528424 -2.534598 1.552629 8 1 0 1.286070 -2.553125 -0.161844 9 1 0 -0.379370 1.765419 1.745018 10 1 0 -1.333545 -0.408544 2.499665 11 6 0 1.714069 2.077228 0.160976 12 1 0 1.350972 3.016531 0.549892 13 1 0 2.572655 2.193259 -0.484090 14 6 0 2.782472 -0.482453 -0.837138 15 1 0 3.368742 0.372743 -1.139851 16 1 0 3.168173 -1.415773 -1.221653 17 8 0 -0.773722 -0.764781 -1.411305 18 16 0 -1.450697 0.360868 -0.880657 19 8 0 -2.748205 0.551645 -0.348669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349205 0.000000 3 C 2.474323 1.476249 0.000000 4 C 2.885058 2.529937 1.488228 0.000000 5 C 2.440589 2.827524 2.523451 1.474741 0.000000 6 C 1.455205 2.432849 2.872725 2.474734 1.351273 7 H 1.088348 2.136005 3.474837 3.972032 3.397217 8 H 2.132637 1.091134 2.190562 3.499809 3.915653 9 H 3.442597 3.918613 3.498664 2.190771 1.091330 10 H 2.184471 3.393172 3.962443 3.475516 2.137269 11 C 4.227356 3.785139 2.489158 1.343435 2.444263 12 H 4.886976 4.667581 3.489106 2.137775 2.707223 13 H 4.926941 4.224848 2.773667 2.139821 3.453748 14 C 3.673702 2.442324 1.343016 2.487024 3.777554 15 H 4.600239 3.453567 2.141134 2.773178 4.220211 16 H 4.037408 2.699190 2.135781 3.487041 4.658327 17 O 2.876350 2.601255 2.825563 3.158158 3.288338 18 S 3.226048 3.351646 3.327911 2.982300 2.713795 19 O 3.821226 4.356877 4.543183 4.006287 3.251698 6 7 8 9 10 6 C 0.000000 7 H 2.184152 0.000000 8 H 3.436883 2.496427 0.000000 9 H 2.132229 4.306899 5.005960 0.000000 10 H 1.091221 2.462763 4.306419 2.491196 0.000000 11 C 3.679675 5.313607 4.661284 2.643653 4.575641 12 H 4.050991 5.945809 5.615323 2.446976 4.768584 13 H 4.603150 6.009788 4.928215 3.723765 5.561527 14 C 4.211358 4.569936 2.642522 4.660226 5.299181 15 H 4.914030 5.557875 3.722193 4.930554 5.997332 16 H 4.866585 4.755338 2.441122 5.613037 5.926904 17 O 3.225082 3.460828 3.000344 4.064456 3.966862 18 S 2.909533 3.892967 4.061765 3.164597 3.468760 19 O 3.215633 4.250560 5.094101 3.386466 3.322082 11 12 13 14 15 11 C 0.000000 12 H 1.079530 0.000000 13 H 1.080159 1.799835 0.000000 14 C 2.947827 4.026901 2.707046 0.000000 15 H 2.708388 3.730448 2.092380 1.080142 0.000000 16 H 4.028293 5.107437 3.731454 1.080604 1.801585 17 O 4.091234 4.760141 4.561576 3.613294 4.304376 18 S 3.747884 4.116839 4.438725 4.316572 4.826418 19 O 4.743315 4.866860 5.569990 5.647685 6.170495 16 17 18 19 16 H 0.000000 17 O 3.999787 0.000000 18 S 4.960513 1.416675 0.000000 19 O 6.295742 2.600145 1.415251 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4443024 0.8576893 0.8163688 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1087421293 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000228 -0.000069 0.000183 Rot= 1.000000 0.000072 -0.000055 -0.000053 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) = -0.705148941245E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.45D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.99D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.44D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.38D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000696926 -0.000182290 0.000712705 2 6 0.001869289 -0.000415608 0.002114962 3 6 0.001072328 -0.000239380 0.001130484 4 6 0.000833825 -0.000220960 0.001020845 5 6 0.001221356 -0.000243161 0.001535635 6 6 0.000321670 -0.000152751 0.000429672 7 1 0.000042705 -0.000010125 0.000040669 8 1 0.000251434 -0.000018500 0.000316958 9 1 0.000145977 -0.000027358 0.000171035 10 1 -0.000007984 -0.000013006 -0.000015828 11 6 -0.000129789 -0.000173993 -0.000191064 12 1 -0.000032349 -0.000012756 -0.000048634 13 1 -0.000067016 -0.000010840 -0.000070944 14 6 -0.000013661 0.000164930 -0.000258191 15 1 -0.000099506 0.000013723 -0.000109716 16 1 0.000005457 0.000023589 -0.000036664 17 8 -0.002337570 0.000689213 -0.003637343 18 16 -0.003175806 -0.000131717 -0.003168589 19 8 -0.000597284 0.000960989 0.000064006 ------------------------------------------------------------------- Cartesian Forces: Max 0.003637343 RMS 0.001014716 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 69 Maximum DWI gradient std dev = 0.005995330 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 4.54785 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026154 -1.622333 1.237703 2 6 0 0.976682 -1.632019 0.335698 3 6 0 1.692069 -0.402860 -0.059171 4 6 0 1.167180 0.887331 0.464802 5 6 0 0.010461 0.814044 1.376440 6 6 0 -0.513794 -0.363160 1.781358 7 1 0 -0.524572 -2.535810 1.556714 8 1 0 1.307892 -2.557678 -0.137651 9 1 0 -0.368014 1.763591 1.758583 10 1 0 -1.334388 -0.409825 2.499058 11 6 0 1.713372 2.076275 0.159824 12 1 0 1.348323 3.015898 0.546124 13 1 0 2.568241 2.192802 -0.490087 14 6 0 2.782769 -0.481529 -0.838952 15 1 0 3.362400 0.375358 -1.149583 16 1 0 3.168859 -1.414214 -1.224581 17 8 0 -0.786233 -0.761195 -1.430561 18 16 0 -1.459048 0.360581 -0.889065 19 8 0 -2.751488 0.556693 -0.348256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348846 0.000000 3 C 2.474123 1.475985 0.000000 4 C 2.884412 2.529838 1.488170 0.000000 5 C 2.440598 2.828419 2.523815 1.474603 0.000000 6 C 1.455634 2.433404 2.873144 2.474413 1.350781 7 H 1.088407 2.135763 3.474774 3.971422 3.397098 8 H 2.132170 1.091148 2.190203 3.500119 3.917181 9 H 3.442770 3.919563 3.498812 2.190553 1.091291 10 H 2.184644 3.393366 3.962831 3.475436 2.136995 11 C 4.226993 3.784850 2.488880 1.343475 2.444032 12 H 4.886783 4.667497 3.488904 2.137808 2.706928 13 H 4.926601 4.224244 2.773235 2.139870 3.453570 14 C 3.674775 2.442413 1.343083 2.486701 3.777852 15 H 4.601326 3.453589 2.141174 2.772607 4.220040 16 H 4.039091 2.699546 2.135866 3.486810 4.658962 17 O 2.904980 2.643080 2.855012 3.182115 3.315924 18 S 3.241647 3.376875 3.346805 3.001248 2.738175 19 O 3.832867 4.376929 4.555163 4.015762 3.266370 6 7 8 9 10 6 C 0.000000 7 H 2.184259 0.000000 8 H 3.437593 2.495852 0.000000 9 H 2.131863 4.306983 5.007767 0.000000 10 H 1.091167 2.462443 4.306641 2.491168 0.000000 11 C 3.679740 5.313287 4.661161 2.643099 4.576195 12 H 4.051088 5.945627 5.615508 2.446251 4.769326 13 H 4.603406 6.009548 4.927449 3.723216 5.562300 14 C 4.212762 4.571410 2.641492 4.659955 5.300796 15 H 4.915354 5.559451 3.721251 4.929565 5.999077 16 H 4.868503 4.757627 2.439697 5.613126 5.929041 17 O 3.247934 3.484470 3.047019 4.089021 3.983195 18 S 2.923776 3.904377 4.091066 3.188860 3.476844 19 O 3.223145 4.260474 5.120765 3.402400 3.324083 11 12 13 14 15 11 C 0.000000 12 H 1.079528 0.000000 13 H 1.080169 1.799839 0.000000 14 C 2.946782 4.025924 2.705508 0.000000 15 H 2.706836 3.728858 2.090150 1.080148 0.000000 16 H 4.027224 5.106431 3.729717 1.080591 1.801569 17 O 4.102266 4.767603 4.567613 3.628497 4.310668 18 S 3.756065 4.122112 4.442440 4.324890 4.828504 19 O 4.743654 4.863749 5.567449 5.652140 6.168844 16 17 18 19 16 H 0.000000 17 O 4.013927 0.000000 18 S 4.967896 1.415726 0.000000 19 O 6.301026 2.602007 1.414686 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4368532 0.8514975 0.8127981 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6410603138 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000244 -0.000077 0.000208 Rot= 1.000000 0.000072 -0.000051 -0.000052 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) = -0.760503123843E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.45D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.95D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.30D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.35D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000719845 -0.000175373 0.000722884 2 6 0.001686655 -0.000359426 0.001893836 3 6 0.000978023 -0.000210777 0.001014384 4 6 0.000753833 -0.000193953 0.000906383 5 6 0.001062707 -0.000223690 0.001316731 6 6 0.000353635 -0.000155199 0.000428013 7 1 0.000050854 -0.000011429 0.000048611 8 1 0.000221843 -0.000012390 0.000281330 9 1 0.000122461 -0.000024520 0.000143602 10 1 0.000000157 -0.000013023 -0.000008698 11 6 -0.000087704 -0.000159003 -0.000114421 12 1 -0.000027833 -0.000012745 -0.000038464 13 1 -0.000054122 -0.000009586 -0.000054526 14 6 0.000014661 0.000120435 -0.000180522 15 1 -0.000086162 0.000007551 -0.000091750 16 1 0.000007010 0.000017963 -0.000026788 17 8 -0.002228159 0.000629101 -0.003366183 18 16 -0.002941840 -0.000078813 -0.002937624 19 8 -0.000545864 0.000864878 0.000063200 ------------------------------------------------------------------- Cartesian Forces: Max 0.003366183 RMS 0.000933355 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000068 at pt 69 Maximum DWI gradient std dev = 0.005963642 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 4.85105 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020419 -1.623781 1.243575 2 6 0 0.989592 -1.634585 0.350082 3 6 0 1.699111 -0.404385 -0.051205 4 6 0 1.172730 0.885570 0.471693 5 6 0 0.018461 0.812312 1.386236 6 6 0 -0.510913 -0.364268 1.784830 7 1 0 -0.519575 -2.537180 1.561836 8 1 0 1.329003 -2.561868 -0.114204 9 1 0 -0.357642 1.761721 1.770942 10 1 0 -1.334506 -0.411191 2.498992 11 6 0 1.712942 2.075315 0.159144 12 1 0 1.345884 3.015181 0.542937 13 1 0 2.564453 2.192353 -0.495080 14 6 0 2.783299 -0.480829 -0.840327 15 1 0 3.356548 0.377573 -1.158545 16 1 0 3.169773 -1.412971 -1.226854 17 8 0 -0.799263 -0.757644 -1.450062 18 16 0 -1.467517 0.360426 -0.897599 19 8 0 -2.754791 0.561662 -0.347804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348543 0.000000 3 C 2.473897 1.475751 0.000000 4 C 2.883791 2.529725 1.488114 0.000000 5 C 2.440576 2.829136 2.524117 1.474480 0.000000 6 C 1.455993 2.433870 2.873472 2.474082 1.350354 7 H 1.088459 2.135559 3.474663 3.970834 3.396971 8 H 2.131786 1.091154 2.189905 3.500361 3.918409 9 H 3.442885 3.920303 3.498923 2.190372 1.091252 10 H 2.184781 3.393514 3.963127 3.475307 2.136751 11 C 4.226564 3.784580 2.488644 1.343506 2.443808 12 H 4.886476 4.667382 3.488725 2.137826 2.706628 13 H 4.926192 4.223735 2.772885 2.139912 3.453395 14 C 3.675571 2.442460 1.343139 2.486438 3.778111 15 H 4.602120 3.453580 2.141205 2.772147 4.219921 16 H 4.040394 2.699820 2.135941 3.486622 4.659494 17 O 2.934701 2.685060 2.885042 3.206564 3.343355 18 S 3.258189 3.402082 3.365836 3.020205 2.761926 19 O 3.845183 4.396697 4.567106 4.025160 3.280342 6 7 8 9 10 6 C 0.000000 7 H 2.184341 0.000000 8 H 3.438178 2.495388 0.000000 9 H 2.131552 4.307028 5.009188 0.000000 10 H 1.091115 2.462154 4.306795 2.491157 0.000000 11 C 3.679668 5.312889 4.661073 2.642642 4.576520 12 H 4.051009 5.945318 5.615656 2.445641 4.769765 13 H 4.603496 6.009211 4.926868 3.722760 5.562804 14 C 4.213890 4.572521 2.640635 4.659750 5.302095 15 H 4.916405 5.560628 3.720470 4.928790 6.000476 16 H 4.870058 4.759404 2.438522 5.613208 5.930768 17 O 3.271455 3.509488 3.093422 4.113040 4.000193 18 S 2.938656 3.917082 4.119956 3.211940 3.485673 19 O 3.231170 4.271502 5.146686 3.416950 3.326845 11 12 13 14 15 11 C 0.000000 12 H 1.079526 0.000000 13 H 1.080175 1.799843 0.000000 14 C 2.945926 4.025130 2.704254 0.000000 15 H 2.705563 3.727571 2.088308 1.080153 0.000000 16 H 4.026349 5.105611 3.728306 1.080580 1.801554 17 O 4.114167 4.775763 4.574829 3.644606 4.317923 18 S 3.764687 4.127722 4.446881 4.333639 4.831147 19 O 4.744342 4.860937 5.565536 5.656837 6.167629 16 17 18 19 16 H 0.000000 17 O 4.028960 0.000000 18 S 4.975721 1.414871 0.000000 19 O 6.306533 2.603773 1.414159 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4294988 0.8452697 0.8090913 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1717229178 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000262 -0.000084 0.000235 Rot= 1.000000 0.000071 -0.000047 -0.000052 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) = -0.811076915267E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.44D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.91D-07 Max=2.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.14D-08 Max=6.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.32D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000733220 -0.000168930 0.000729185 2 6 0.001519316 -0.000310151 0.001688975 3 6 0.000886482 -0.000185189 0.000905365 4 6 0.000676877 -0.000170904 0.000799476 5 6 0.000920099 -0.000203564 0.001121472 6 6 0.000378604 -0.000156757 0.000427759 7 1 0.000057323 -0.000012378 0.000055369 8 1 0.000195352 -0.000007882 0.000248077 9 1 0.000101230 -0.000021432 0.000118849 10 1 0.000007119 -0.000013128 -0.000001968 11 6 -0.000044830 -0.000144544 -0.000046666 12 1 -0.000022806 -0.000012461 -0.000029054 13 1 -0.000041856 -0.000008440 -0.000040062 14 6 0.000044370 0.000084542 -0.000111047 15 1 -0.000073424 0.000002829 -0.000075544 16 1 0.000009267 0.000013349 -0.000017702 17 8 -0.002122217 0.000573572 -0.003108494 18 16 -0.002726125 -0.000033559 -0.002726760 19 8 -0.000498000 0.000775028 0.000062770 ------------------------------------------------------------------- Cartesian Forces: Max 0.003108494 RMS 0.000858688 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 69 Maximum DWI gradient std dev = 0.005850858 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 5.15425 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014045 -1.625297 1.250010 2 6 0 1.002281 -1.637012 0.364108 3 6 0 1.706088 -0.405841 -0.043440 4 6 0 1.178173 0.883881 0.478330 5 6 0 0.026013 0.810572 1.395347 6 6 0 -0.507554 -0.365479 1.788614 7 1 0 -0.513442 -2.538707 1.568023 8 1 0 1.349351 -2.565706 -0.091615 9 1 0 -0.348305 1.759840 1.782030 10 1 0 -1.333876 -0.412652 2.499521 11 6 0 1.712830 2.074349 0.158955 12 1 0 1.343754 3.014387 0.540383 13 1 0 2.561370 2.191902 -0.499030 14 6 0 2.784101 -0.480330 -0.841239 15 1 0 3.351250 0.379423 -1.166674 16 1 0 3.170998 -1.412013 -1.228422 17 8 0 -0.812809 -0.754136 -1.469757 18 16 0 -1.476106 0.360404 -0.906270 19 8 0 -2.758109 0.566533 -0.347305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348287 0.000000 3 C 2.473650 1.475541 0.000000 4 C 2.883201 2.529602 1.488059 0.000000 5 C 2.440530 2.829704 2.524366 1.474371 0.000000 6 C 1.456292 2.434259 2.873720 2.473746 1.349981 7 H 1.088507 2.135387 3.474513 3.970277 3.396837 8 H 2.131473 1.091153 2.189657 3.500541 3.919380 9 H 3.442954 3.920866 3.499007 2.190222 1.091213 10 H 2.184889 3.393623 3.963342 3.475141 2.136533 11 C 4.226095 3.784332 2.488444 1.343530 2.443593 12 H 4.886089 4.667247 3.488567 2.137832 2.706327 13 H 4.925740 4.223310 2.772605 2.139950 3.453226 14 C 3.676125 2.442470 1.343184 2.486229 3.778333 15 H 4.602660 3.453543 2.141227 2.771783 4.219840 16 H 4.041364 2.700021 2.136007 3.486471 4.659934 17 O 2.965482 2.727102 2.915568 3.231432 3.370573 18 S 3.275695 3.427235 3.384962 3.039135 2.785041 19 O 3.858163 4.416135 4.578962 4.034439 3.293588 6 7 8 9 10 6 C 0.000000 7 H 2.184403 0.000000 8 H 3.438657 2.495020 0.000000 9 H 2.131288 4.307038 5.010283 0.000000 10 H 1.091065 2.461892 4.306894 2.491158 0.000000 11 C 3.679491 5.312442 4.661010 2.642265 4.576662 12 H 4.050793 5.944920 5.615772 2.445126 4.769960 13 H 4.603456 6.008813 4.926440 3.722381 5.563088 14 C 4.214773 4.573319 2.639932 4.659600 5.303112 15 H 4.917213 5.561465 3.719830 4.928196 6.001565 16 H 4.871292 4.760739 2.437567 5.613285 5.932131 17 O 3.295636 3.535877 3.139427 4.136419 4.017872 18 S 2.954217 3.931119 4.148373 3.233777 3.495319 19 O 3.239721 4.283635 5.171801 3.430044 3.330414 11 12 13 14 15 11 C 0.000000 12 H 1.079526 0.000000 13 H 1.080178 1.799847 0.000000 14 C 2.945232 4.024491 2.703246 0.000000 15 H 2.704532 3.726543 2.086802 1.080158 0.000000 16 H 4.025642 5.104950 3.727179 1.080571 1.801540 17 O 4.126971 4.784684 4.583289 3.661663 4.326223 18 S 3.773807 4.133769 4.452128 4.342860 4.834412 19 O 4.745429 4.858524 5.564323 5.661800 6.166899 16 17 18 19 16 H 0.000000 17 O 4.044968 0.000000 18 S 4.984057 1.414101 0.000000 19 O 6.312315 2.605428 1.413669 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4222534 0.8390115 0.8052413 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7010778624 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000283 -0.000091 0.000263 Rot= 1.000000 0.000070 -0.000042 -0.000051 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) = -0.857297825905E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.45D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.41D-06 Max=6.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=2.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.96D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.29D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000736754 -0.000162451 0.000730020 2 6 0.001366054 -0.000267007 0.001500273 3 6 0.000799244 -0.000162401 0.000804592 4 6 0.000604596 -0.000151280 0.000701708 5 6 0.000793518 -0.000183776 0.000949815 6 6 0.000396564 -0.000157111 0.000427457 7 1 0.000062134 -0.000012921 0.000060712 8 1 0.000171736 -0.000004710 0.000217335 9 1 0.000082488 -0.000018395 0.000096958 10 1 0.000012914 -0.000013243 0.000004200 11 6 -0.000003231 -0.000130682 0.000011547 12 1 -0.000017600 -0.000011934 -0.000020621 13 1 -0.000030555 -0.000007408 -0.000027590 14 6 0.000073562 0.000056447 -0.000050766 15 1 -0.000061459 -0.000000582 -0.000061145 16 1 0.000011819 0.000009693 -0.000009707 17 8 -0.002016948 0.000521724 -0.002862000 18 16 -0.002528356 0.000003971 -0.002535219 19 8 -0.000453234 0.000692067 0.000062433 ------------------------------------------------------------------- Cartesian Forces: Max 0.002862000 RMS 0.000790222 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 69 Maximum DWI gradient std dev = 0.005669960 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 5.45744 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007057 -1.626881 1.256999 2 6 0 1.014719 -1.639307 0.377729 3 6 0 1.712971 -0.407230 -0.035911 4 6 0 1.183488 0.882262 0.484690 5 6 0 0.033112 0.808837 1.403779 6 6 0 -0.503723 -0.366791 1.792731 7 1 0 -0.506211 -2.540385 1.575267 8 1 0 1.368895 -2.569208 -0.069981 9 1 0 -0.340016 1.757974 1.791825 10 1 0 -1.332494 -0.414215 2.500687 11 6 0 1.713077 2.073376 0.159266 12 1 0 1.342017 3.013525 0.538491 13 1 0 2.559049 2.191439 -0.501927 14 6 0 2.785208 -0.480006 -0.841675 15 1 0 3.346562 0.380947 -1.173926 16 1 0 3.172600 -1.411306 -1.229263 17 8 0 -0.826849 -0.750687 -1.489574 18 16 0 -1.484822 0.360512 -0.915093 19 8 0 -2.761435 0.571293 -0.346755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348071 0.000000 3 C 2.473391 1.475354 0.000000 4 C 2.882647 2.529473 1.488007 0.000000 5 C 2.440467 2.830148 2.524569 1.474272 0.000000 6 C 1.456542 2.434583 2.873900 2.473415 1.349658 7 H 1.088549 2.135244 3.474337 3.969755 3.396699 8 H 2.131220 1.091146 2.189452 3.500668 3.920136 9 H 3.442985 3.921287 3.499068 2.190100 1.091176 10 H 2.184972 3.393702 3.963488 3.474948 2.136339 11 C 4.225610 3.784104 2.488272 1.343547 2.443389 12 H 4.885655 4.667099 3.488425 2.137828 2.706031 13 H 4.925271 4.222957 2.772381 2.139983 3.453066 14 C 3.676479 2.442449 1.343221 2.486066 3.778519 15 H 4.602992 3.453484 2.141243 2.771501 4.219787 16 H 4.042053 2.700160 2.136066 3.486353 4.660293 17 O 2.997239 2.769086 2.946486 3.256638 3.397519 18 S 3.294162 3.452299 3.404154 3.058021 2.807540 19 O 3.871770 4.435197 4.590691 4.043565 3.306099 6 7 8 9 10 6 C 0.000000 7 H 2.184447 0.000000 8 H 3.439046 2.494733 0.000000 9 H 2.131062 4.307019 5.011108 0.000000 10 H 1.091015 2.461655 4.306952 2.491165 0.000000 11 C 3.679242 5.311976 4.660965 2.641953 4.576665 12 H 4.050483 5.944474 5.615858 2.444686 4.769971 13 H 4.603322 6.008387 4.926135 3.722065 5.563204 14 C 4.215445 4.573862 2.639359 4.659495 5.303884 15 H 4.917811 5.562023 3.719311 4.927752 6.002386 16 H 4.872250 4.761708 2.436806 5.613358 5.933178 17 O 3.320438 3.563577 3.184894 4.159082 4.036220 18 S 2.970493 3.946489 4.176263 3.254364 3.505846 19 O 3.248794 4.296831 5.196054 3.441658 3.334820 11 12 13 14 15 11 C 0.000000 12 H 1.079526 0.000000 13 H 1.080178 1.799851 0.000000 14 C 2.944674 4.023980 2.702442 0.000000 15 H 2.703700 3.725727 2.085580 1.080161 0.000000 16 H 4.025075 5.104422 3.726290 1.080564 1.801526 17 O 4.140680 4.794405 4.593023 3.679673 4.335618 18 S 3.783478 4.140339 4.458239 4.352587 4.838355 19 O 4.746954 4.856591 5.563857 5.667047 6.166691 16 17 18 19 16 H 0.000000 17 O 4.061991 0.000000 18 S 4.992957 1.413407 0.000000 19 O 6.318410 2.606970 1.413215 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4151311 0.8327318 0.8012437 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2296698801 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000306 -0.000097 0.000292 Rot= 1.000000 0.000068 -0.000038 -0.000050 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) = -0.899559995435E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 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=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=5.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.77D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=2.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000730736 -0.000155543 0.000724148 2 6 0.001225871 -0.000229385 0.001327722 3 6 0.000717501 -0.000142187 0.000712662 4 6 0.000538166 -0.000134496 0.000613976 5 6 0.000682760 -0.000165081 0.000801364 6 6 0.000407766 -0.000155883 0.000425859 7 1 0.000065347 -0.000013028 0.000064489 8 1 0.000150759 -0.000002595 0.000189221 9 1 0.000066339 -0.000015645 0.000078002 10 1 0.000017590 -0.000013297 0.000009652 11 6 0.000035250 -0.000117500 0.000060074 12 1 -0.000012511 -0.000011214 -0.000013262 13 1 -0.000020483 -0.000006489 -0.000017063 14 6 0.000100594 0.000035166 -0.000000119 15 1 -0.000050434 -0.000002882 -0.000048574 16 1 0.000014339 0.000006886 -0.000002942 17 8 -0.001910674 0.000472716 -0.002625337 18 16 -0.002347733 0.000034297 -0.002361751 19 8 -0.000411182 0.000616158 0.000061878 ------------------------------------------------------------------- Cartesian Forces: Max 0.002625337 RMS 0.000727417 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 69 Maximum DWI gradient std dev = 0.005445181 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 5.76063 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000505 -1.628528 1.264514 2 6 0 1.026880 -1.641473 0.390907 3 6 0 1.719738 -0.408550 -0.028639 4 6 0 1.188664 0.880712 0.490768 5 6 0 0.039775 0.807113 1.411558 6 6 0 -0.499435 -0.368196 1.797192 7 1 0 -0.497952 -2.542199 1.583523 8 1 0 1.387606 -2.572390 -0.049376 9 1 0 -0.332746 1.756140 1.800357 10 1 0 -1.330371 -0.415882 2.502513 11 6 0 1.713711 2.072399 0.160073 12 1 0 1.340735 3.012606 0.537271 13 1 0 2.557519 2.190960 -0.503791 14 6 0 2.786638 -0.479828 -0.841639 15 1 0 3.342519 0.382189 -1.180281 16 1 0 3.174619 -1.410809 -1.229389 17 8 0 -0.841339 -0.747314 -1.509424 18 16 0 -1.493671 0.360743 -0.924085 19 8 0 -2.764764 0.575932 -0.346152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347889 0.000000 3 C 2.473126 1.475185 0.000000 4 C 2.882133 2.529341 1.487958 0.000000 5 C 2.440392 2.830491 2.524734 1.474184 0.000000 6 C 1.456750 2.434853 2.874024 2.473094 1.349375 7 H 1.088587 2.135124 3.474144 3.969271 3.396560 8 H 2.131017 1.091136 2.189279 3.500749 3.920717 9 H 3.442987 3.921596 3.499114 2.189998 1.091141 10 H 2.185036 3.393757 3.963578 3.474739 2.136164 11 C 4.225130 3.783896 2.488123 1.343559 2.443200 12 H 4.885205 4.666946 3.488295 2.137817 2.705748 13 H 4.924805 4.222663 2.772201 2.140014 3.452916 14 C 3.676674 2.442404 1.343252 2.485940 3.778674 15 H 4.603158 3.453408 2.141253 2.771285 4.219753 16 H 4.042519 2.700250 2.136119 3.486262 4.660583 17 O 3.029847 2.810875 2.977684 3.282095 3.424141 18 S 3.313567 3.477248 3.423395 3.076865 2.829476 19 O 3.885949 4.453841 4.602258 4.052520 3.317895 6 7 8 9 10 6 C 0.000000 7 H 2.184479 0.000000 8 H 3.439362 2.494514 0.000000 9 H 2.130869 4.306975 5.011716 0.000000 10 H 1.090965 2.461441 4.306979 2.491176 0.000000 11 C 3.678951 5.311514 4.660931 2.641693 4.576571 12 H 4.050118 5.944012 5.615917 2.444306 4.769855 13 H 4.603126 6.007959 4.925920 3.721800 5.563198 14 C 4.215942 4.574201 2.638898 4.659427 5.304452 15 H 4.918235 5.562362 3.718893 4.927426 6.002982 16 H 4.872978 4.762384 2.436210 5.613425 5.933963 17 O 3.345794 3.592471 3.229681 4.180982 4.055199 18 S 2.987509 3.963159 4.203587 3.273755 3.517299 19 O 3.258376 4.311012 5.219404 3.451827 3.340071 11 12 13 14 15 11 C 0.000000 12 H 1.079527 0.000000 13 H 1.080177 1.799854 0.000000 14 C 2.944225 4.023571 2.701804 0.000000 15 H 2.703031 3.725080 2.084591 1.080164 0.000000 16 H 4.024623 5.104000 3.725593 1.080557 1.801511 17 O 4.155272 4.804936 4.604019 3.698609 4.346123 18 S 3.793740 4.147505 4.465252 4.362844 4.843019 19 O 4.748939 4.855197 5.564159 5.672583 6.167027 16 17 18 19 16 H 0.000000 17 O 4.080021 0.000000 18 S 5.002454 1.412781 0.000000 19 O 6.324834 2.608399 1.412795 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4081449 0.8264413 0.7970965 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7581672924 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000330 -0.000101 0.000319 Rot= 1.000000 0.000067 -0.000033 -0.000049 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) = -0.938220756763E-02 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9997 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=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.37D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.80D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.57D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.24D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000715852 -0.000147928 0.000710886 2 6 0.001097992 -0.000196726 0.001171216 3 6 0.000642133 -0.000124303 0.000629823 4 6 0.000478314 -0.000119989 0.000536612 5 6 0.000587345 -0.000147952 0.000675249 6 6 0.000412714 -0.000152830 0.000422048 7 1 0.000067059 -0.000012713 0.000066632 8 1 0.000132197 -0.000001287 0.000163812 9 1 0.000052808 -0.000013342 0.000061985 10 1 0.000021222 -0.000013232 0.000014293 11 6 0.000069202 -0.000105096 0.000099224 12 1 -0.000007769 -0.000010362 -0.000006993 13 1 -0.000011843 -0.000005670 -0.000008411 14 6 0.000124152 0.000019613 0.000040934 15 1 -0.000040485 -0.000004283 -0.000037782 16 1 0.000016575 0.000004816 0.000002543 17 8 -0.001802716 0.000425763 -0.002398122 18 16 -0.002183233 0.000058367 -0.002204753 19 8 -0.000371518 0.000547154 0.000060804 ------------------------------------------------------------------- Cartesian Forces: Max 0.002398122 RMS 0.000669747 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.005203348 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 6.06382 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008582 -1.630227 1.272507 2 6 0 1.038744 -1.643516 0.403613 3 6 0 1.726376 -0.409802 -0.021635 4 6 0 1.193703 0.879229 0.496571 5 6 0 0.046033 0.805408 1.418734 6 6 0 -0.494713 -0.369688 1.802000 7 1 0 -0.488763 -2.544129 1.592704 8 1 0 1.405473 -2.575273 -0.029847 9 1 0 -0.326428 1.754349 1.807707 10 1 0 -1.327530 -0.417649 2.505005 11 6 0 1.714745 2.071422 0.161359 12 1 0 1.339949 3.011643 0.536717 13 1 0 2.556774 2.190463 -0.504670 14 6 0 2.788400 -0.479768 -0.841149 15 1 0 3.339140 0.383193 -1.185742 16 1 0 3.177072 -1.410479 -1.228836 17 8 0 -0.856229 -0.744041 -1.529215 18 16 0 -1.502663 0.361093 -0.933270 19 8 0 -2.768086 0.580441 -0.345495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347733 0.000000 3 C 2.472863 1.475033 0.000000 4 C 2.881659 2.529208 1.487911 0.000000 5 C 2.440308 2.830755 2.524866 1.474104 0.000000 6 C 1.456924 2.435079 2.874106 2.472789 1.349129 7 H 1.088621 2.135022 3.473943 3.968826 3.396420 8 H 2.130854 1.091123 2.189134 3.500792 3.921156 9 H 3.442968 3.921818 3.499149 2.189912 1.091108 10 H 2.185084 3.393795 3.963623 3.474524 2.136007 11 C 4.224671 3.783705 2.487990 1.343568 2.443028 12 H 4.884760 4.666791 3.488176 2.137800 2.705484 13 H 4.924359 4.222415 2.772051 2.140042 3.452779 14 C 3.676749 2.442342 1.343277 2.485845 3.778800 15 H 4.603201 3.453320 2.141260 2.771124 4.219730 16 H 4.042813 2.700305 2.136167 3.486194 4.660815 17 O 3.063147 2.852332 3.009046 3.307723 3.450401 18 S 3.333867 3.502065 3.442681 3.095690 2.850929 19 O 3.900624 4.472035 4.613638 4.061296 3.329021 6 7 8 9 10 6 C 0.000000 7 H 2.184499 0.000000 8 H 3.439618 2.494348 0.000000 9 H 2.130701 4.306913 5.012156 0.000000 10 H 1.090917 2.461247 4.306984 2.491185 0.000000 11 C 3.678644 5.311075 4.660899 2.641474 4.576416 12 H 4.049731 5.943560 5.615952 2.443975 4.769658 13 H 4.602898 6.007549 4.925768 3.721577 5.563111 14 C 4.216299 4.574388 2.638529 4.659385 5.304854 15 H 4.918522 5.562537 3.718559 4.927189 6.003396 16 H 4.873522 4.762836 2.435751 5.613488 5.934536 17 O 3.371620 3.622392 3.273654 4.202105 4.074749 18 S 3.005279 3.981062 4.230328 3.292058 3.529708 19 O 3.268440 4.326068 5.241828 3.460641 3.346152 11 12 13 14 15 11 C 0.000000 12 H 1.079529 0.000000 13 H 1.080175 1.799858 0.000000 14 C 2.943863 4.023242 2.701297 0.000000 15 H 2.702491 3.724565 2.083790 1.080167 0.000000 16 H 4.024261 5.103662 3.725047 1.080551 1.801495 17 O 4.170705 4.816267 4.616231 3.718413 4.357723 18 S 3.804622 4.155324 4.473178 4.373643 4.848431 19 O 4.751390 4.854378 5.565217 5.678403 6.167912 16 17 18 19 16 H 0.000000 17 O 4.099010 0.000000 18 S 5.012559 1.412214 0.000000 19 O 6.331585 2.609721 1.412405 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4013057 0.8201518 0.7927998 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2872768152 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000354 -0.000104 0.000346 Rot= 1.000000 0.000064 -0.000028 -0.000047 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) = -0.973600894713E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9997 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=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=8.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.59D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.76D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.39D-08 Max=4.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.22D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000693177 -0.000139508 0.000690167 2 6 0.000981743 -0.000168500 0.001030482 3 6 0.000573642 -0.000108512 0.000555975 4 6 0.000425408 -0.000107256 0.000469522 5 6 0.000506588 -0.000132633 0.000570244 6 6 0.000412055 -0.000147865 0.000415467 7 1 0.000067393 -0.000012023 0.000067179 8 1 0.000115821 -0.000000554 0.000141125 9 1 0.000041801 -0.000011544 0.000048808 10 1 0.000023902 -0.000013014 0.000018061 11 6 0.000097676 -0.000093560 0.000129590 12 1 -0.000003548 -0.000009438 -0.000001794 13 1 -0.000004718 -0.000004942 -0.000001487 14 6 0.000143359 0.000008745 0.000072865 15 1 -0.000031711 -0.000004992 -0.000028692 16 1 0.000018356 0.000003347 0.000006787 17 8 -0.001693312 0.000380342 -0.002180770 18 16 -0.002033595 0.000077204 -0.002062502 19 8 -0.000334036 0.000484701 0.000058973 ------------------------------------------------------------------- Cartesian Forces: Max 0.002180770 RMS 0.000616745 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.004971082 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 6.36702 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017109 -1.631967 1.280915 2 6 0 1.050298 -1.645439 0.415832 3 6 0 1.732881 -0.410989 -0.014896 4 6 0 1.198617 0.877809 0.502122 5 6 0 0.051937 0.803724 1.425379 6 6 0 -0.489584 -0.371254 1.807146 7 1 0 -0.478763 -2.546150 1.602697 8 1 0 1.422500 -2.577880 -0.011412 9 1 0 -0.320954 1.752603 1.814000 10 1 0 -1.324008 -0.419510 2.508148 11 6 0 1.716178 2.070449 0.163102 12 1 0 1.339676 3.010648 0.536810 13 1 0 2.556783 2.189952 -0.504635 14 6 0 2.790490 -0.479798 -0.840233 15 1 0 3.336422 0.384002 -1.190336 16 1 0 3.179953 -1.410279 -1.227663 17 8 0 -0.871457 -0.740893 -1.548850 18 16 0 -1.511808 0.361554 -0.942669 19 8 0 -2.771393 0.584815 -0.344785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347601 0.000000 3 C 2.472608 1.474895 0.000000 4 C 2.881225 2.529077 1.487866 0.000000 5 C 2.440220 2.830956 2.524974 1.474031 0.000000 6 C 1.457070 2.435269 2.874155 2.472503 1.348912 7 H 1.088652 2.134937 3.473743 3.968421 3.396283 8 H 2.130724 1.091108 2.189010 3.500804 3.921486 9 H 3.442932 3.921977 3.499176 2.189837 1.091076 10 H 2.185120 3.393820 3.963634 3.474308 2.135863 11 C 4.224243 3.783530 2.487870 1.343575 2.442874 12 H 4.884337 4.666639 3.488064 2.137779 2.705243 13 H 4.923941 4.222201 2.771922 2.140068 3.452657 14 C 3.676738 2.442271 1.343299 2.485774 3.778902 15 H 4.603157 3.453226 2.141264 2.771005 4.219713 16 H 4.042980 2.700335 2.136212 3.486143 4.661000 17 O 3.096955 2.893324 3.040465 3.333451 3.476282 18 S 3.355002 3.526746 3.462021 3.114538 2.872014 19 O 3.915708 4.489754 4.624817 4.069899 3.339550 6 7 8 9 10 6 C 0.000000 7 H 2.184511 0.000000 8 H 3.439828 2.494224 0.000000 9 H 2.130552 4.306836 5.012469 0.000000 10 H 1.090869 2.461073 4.306977 2.491191 0.000000 11 C 3.678339 5.310667 4.660865 2.641287 4.576228 12 H 4.049346 5.943134 5.615964 2.443682 4.769420 13 H 4.602658 6.007166 4.925656 3.721386 5.562975 14 C 4.216548 4.574465 2.638235 4.659362 5.305128 15 H 4.918702 5.562595 3.718293 4.927018 6.003667 16 H 4.873924 4.763123 2.435405 5.613545 5.934945 17 O 3.397818 3.653136 3.316696 4.222480 4.094792 18 S 3.023811 4.000102 4.256486 3.309438 3.543088 19 O 3.278952 4.341864 5.263318 3.468246 3.353031 11 12 13 14 15 11 C 0.000000 12 H 1.079530 0.000000 13 H 1.080172 1.799861 0.000000 14 C 2.943567 4.022974 2.700891 0.000000 15 H 2.702053 3.724151 2.083141 1.080169 0.000000 16 H 4.023970 5.103389 3.724617 1.080545 1.801477 17 O 4.186918 4.828369 4.629586 3.739006 4.370374 18 S 3.816142 4.163834 4.482002 4.384990 4.854603 19 O 4.754298 4.854149 5.566999 5.684489 6.169334 16 17 18 19 16 H 0.000000 17 O 4.118879 0.000000 18 S 5.023270 1.411699 0.000000 19 O 6.338643 2.610945 1.412043 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3946208 0.8138751 0.7883557 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8176665684 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000378 -0.000106 0.000370 Rot= 1.000000 0.000061 -0.000024 -0.000046 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) = -0.100598769449E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 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=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.32D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.41D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.27D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.19D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=2.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000664015 -0.000130308 0.000662535 2 6 0.000876466 -0.000144182 0.000904953 3 6 0.000512252 -0.000094578 0.000490835 4 6 0.000379468 -0.000095899 0.000412302 5 6 0.000439515 -0.000119124 0.000484654 6 6 0.000406559 -0.000141117 0.000405997 7 1 0.000066505 -0.000011044 0.000066259 8 1 0.000101411 -0.000000203 0.000121107 9 1 0.000033151 -0.000010226 0.000038314 10 1 0.000025739 -0.000012630 0.000020955 11 6 0.000120223 -0.000082937 0.000151963 12 1 0.000000067 -0.000008493 0.000002424 13 1 0.000000889 -0.000004297 0.000003844 14 6 0.000157736 0.000001599 0.000096447 15 1 -0.000024148 -0.000005196 -0.000021169 16 1 0.000019588 0.000002355 0.000009872 17 8 -0.001583341 0.000336162 -0.001974260 18 16 -0.001897505 0.000091772 -0.001933262 19 8 -0.000298590 0.000428347 0.000056230 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974260 RMS 0.000568015 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.004773202 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 6.67023 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026009 -1.633731 1.289665 2 6 0 1.061537 -1.647249 0.427560 3 6 0 1.739257 -0.412110 -0.008413 4 6 0 1.203428 0.876451 0.507457 5 6 0 0.057552 0.802064 1.431582 6 6 0 -0.484080 -0.372881 1.812617 7 1 0 -0.468087 -2.548233 1.613360 8 1 0 1.438705 -2.580233 0.005935 9 1 0 -0.316189 1.750902 1.819402 10 1 0 -1.319851 -0.421451 2.511917 11 6 0 1.717994 2.069487 0.165270 12 1 0 1.339915 3.009633 0.537520 13 1 0 2.557486 2.189433 -0.503780 14 6 0 2.792893 -0.479892 -0.838929 15 1 0 3.334345 0.384657 -1.194110 16 1 0 3.183235 -1.410170 -1.225943 17 8 0 -0.886965 -0.737902 -1.568241 18 16 0 -1.521118 0.362119 -0.952310 19 8 0 -2.774675 0.589052 -0.344027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347489 0.000000 3 C 2.472363 1.474769 0.000000 4 C 2.880830 2.528948 1.487825 0.000000 5 C 2.440129 2.831109 2.525061 1.473965 0.000000 6 C 1.457193 2.435431 2.874180 2.472237 1.348721 7 H 1.088679 2.134864 3.473548 3.968053 3.396149 8 H 2.130619 1.091093 2.188902 3.500792 3.921732 9 H 3.442885 3.922089 3.499197 2.189771 1.091045 10 H 2.185146 3.393837 3.963621 3.474096 2.135732 11 C 4.223849 3.783366 2.487759 1.343579 2.442739 12 H 4.883944 4.666491 3.487957 2.137756 2.705026 13 H 4.923556 4.222012 2.771808 2.140093 3.452548 14 C 3.676671 2.442194 1.343317 2.485723 3.778984 15 H 4.603055 3.453131 2.141266 2.770920 4.219699 16 H 4.043061 2.700349 2.136253 3.486108 4.661149 17 O 3.131079 2.933733 3.071847 3.359226 3.501792 18 S 3.376903 3.551296 3.481439 3.133466 2.892870 19 O 3.931099 4.506984 4.635789 4.078349 3.349578 6 7 8 9 10 6 C 0.000000 7 H 2.184517 0.000000 8 H 3.440000 2.494132 0.000000 9 H 2.130419 4.306749 5.012688 0.000000 10 H 1.090822 2.460916 4.306961 2.491191 0.000000 11 C 3.678049 5.310297 4.660825 2.641126 4.576027 12 H 4.048979 5.942742 5.615955 2.443421 4.769166 13 H 4.602420 6.006817 4.925566 3.721222 5.562813 14 C 4.216716 4.574467 2.638002 4.659351 5.305304 15 H 4.918804 5.562573 3.718082 4.926893 6.003831 16 H 4.874219 4.763296 2.435150 5.613597 5.935229 17 O 3.424289 3.684473 3.358713 4.242175 4.115242 18 S 3.043106 4.020160 4.282082 3.326103 3.557437 19 O 3.289871 4.358241 5.283882 3.474835 3.360661 11 12 13 14 15 11 C 0.000000 12 H 1.079532 0.000000 13 H 1.080168 1.799865 0.000000 14 C 2.943324 4.022753 2.700562 0.000000 15 H 2.701695 3.723814 2.082614 1.080170 0.000000 16 H 4.023732 5.103165 3.724275 1.080539 1.801458 17 O 4.203844 4.841203 4.643987 3.760295 4.384013 18 S 3.828307 4.173061 4.491689 4.396877 4.861533 19 O 4.757641 4.854503 5.569442 5.690815 6.171268 16 17 18 19 16 H 0.000000 17 O 4.139522 0.000000 18 S 5.034563 1.411229 0.000000 19 O 6.345972 2.612078 1.411705 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3880939 0.8076219 0.7837677 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3499084348 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000399 -0.000107 0.000392 Rot= 1.000000 0.000058 -0.000020 -0.000044 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) = -0.103563967629E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 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=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=9.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.71D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.22D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000629776 -0.000120489 0.000628981 2 6 0.000781494 -0.000123263 0.000793804 3 6 0.000457828 -0.000082266 0.000433894 4 6 0.000340221 -0.000085612 0.000364263 5 6 0.000384927 -0.000107263 0.000416504 6 6 0.000397102 -0.000132858 0.000393916 7 1 0.000064560 -0.000009882 0.000064072 8 1 0.000088753 -0.000000087 0.000103619 9 1 0.000026613 -0.000009295 0.000030273 10 1 0.000026853 -0.000012092 0.000023031 11 6 0.000136879 -0.000073235 0.000167311 12 1 0.000003034 -0.000007568 0.000005735 13 1 0.000005070 -0.000003723 0.000007764 14 6 0.000167233 -0.000002672 0.000112698 15 1 -0.000017781 -0.000005048 -0.000015056 16 1 0.000020244 0.000001723 0.000011924 17 8 -0.001474095 0.000293167 -0.001779827 18 16 -0.001773656 0.000102843 -0.001815413 19 8 -0.000265055 0.000377619 0.000052506 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815413 RMS 0.000523241 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004630181 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 6.97344 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035203 -1.635502 1.298676 2 6 0 1.072458 -1.648949 0.438801 3 6 0 1.745513 -0.413168 -0.002164 4 6 0 1.208165 0.875151 0.512621 5 6 0 0.062956 0.800429 1.437447 6 6 0 -0.478233 -0.374553 1.818394 7 1 0 -0.456882 -2.550347 1.624537 8 1 0 1.454114 -2.582354 0.022220 9 1 0 -0.311969 1.749240 1.824106 10 1 0 -1.315109 -0.423458 2.516275 11 6 0 1.720170 2.068542 0.167828 12 1 0 1.340651 3.008611 0.538809 13 1 0 2.558806 2.188916 -0.502212 14 6 0 2.795586 -0.480025 -0.837282 15 1 0 3.332877 0.385195 -1.197119 16 1 0 3.186873 -1.410119 -1.223764 17 8 0 -0.902694 -0.735098 -1.587309 18 16 0 -1.530606 0.362780 -0.962219 19 8 0 -2.777923 0.593147 -0.343228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347392 0.000000 3 C 2.472134 1.474655 0.000000 4 C 2.880469 2.528823 1.487787 0.000000 5 C 2.440039 2.831226 2.525133 1.473903 0.000000 6 C 1.457298 2.435571 2.874190 2.471991 1.348551 7 H 1.088704 2.134800 3.473361 3.967717 3.396018 8 H 2.130535 1.091076 2.188808 3.500761 3.921915 9 H 3.442830 3.922167 3.499214 2.189711 1.091016 10 H 2.185164 3.393848 3.963590 3.473892 2.135611 11 C 4.223491 3.783212 2.487654 1.343583 2.442622 12 H 4.883582 4.666347 3.487855 2.137730 2.704833 13 H 4.923204 4.221841 2.771702 2.140116 3.452454 14 C 3.676568 2.442118 1.343334 2.485688 3.779050 15 H 4.602919 3.453037 2.141267 2.770861 4.219685 16 H 4.043084 2.700354 2.136291 3.486084 4.661269 17 O 3.165325 2.973461 3.103115 3.385016 3.526964 18 S 3.399490 3.575731 3.500964 3.152545 2.913653 19 O 3.946694 4.523714 4.646553 4.086673 3.359220 6 7 8 9 10 6 C 0.000000 7 H 2.184518 0.000000 8 H 3.440145 2.494064 0.000000 9 H 2.130298 4.306655 5.012839 0.000000 10 H 1.090776 2.460774 4.306942 2.491185 0.000000 11 C 3.677779 5.309962 4.660775 2.640985 4.575827 12 H 4.048638 5.942386 5.615927 2.443186 4.768913 13 H 4.602194 6.006501 4.925484 3.721078 5.562641 14 C 4.216827 4.574422 2.637817 4.659346 5.305408 15 H 4.918851 5.562502 3.717914 4.926797 6.003915 16 H 4.874436 4.763391 2.434967 5.613641 5.935423 17 O 3.450938 3.716158 3.399629 4.261296 4.136014 18 S 3.063161 4.041101 4.307144 3.342297 3.572748 19 O 3.301155 4.375029 5.303536 3.480634 3.368986 11 12 13 14 15 11 C 0.000000 12 H 1.079533 0.000000 13 H 1.080163 1.799868 0.000000 14 C 2.943120 4.022566 2.700293 0.000000 15 H 2.701400 3.723536 2.082185 1.080171 0.000000 16 H 4.023535 5.102977 3.723998 1.080532 1.801438 17 O 4.221412 4.854722 4.659321 3.782179 4.398564 18 S 3.841116 4.183015 4.502184 4.409293 4.869203 19 O 4.761387 4.855420 5.572470 5.697349 6.173673 16 17 18 19 16 H 0.000000 17 O 4.160814 0.000000 18 S 5.046403 1.410797 0.000000 19 O 6.353519 2.613131 1.411389 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3817243 0.8014016 0.7790408 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8844476748 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000419 -0.000107 0.000411 Rot= 1.000000 0.000054 -0.000017 -0.000043 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) = -0.106279192851E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.83D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.09D-07 Max=9.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.68D-07 Max=2.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.18D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=2.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000591883 -0.000110257 0.000590856 2 6 0.000696063 -0.000105250 0.000695923 3 6 0.000409991 -0.000071344 0.000384496 4 6 0.000307139 -0.000076172 0.000324521 5 6 0.000341483 -0.000096774 0.000363625 6 6 0.000384562 -0.000123498 0.000379750 7 1 0.000061748 -0.000008645 0.000060871 8 1 0.000077660 -0.000000111 0.000088467 9 1 0.000021896 -0.000008626 0.000024408 10 1 0.000027367 -0.000011422 0.000024388 11 6 0.000148052 -0.000064410 0.000176672 12 1 0.000005378 -0.000006687 0.000008264 13 1 0.000007980 -0.000003207 0.000010453 14 6 0.000172136 -0.000004783 0.000122755 15 1 -0.000012539 -0.000004670 -0.000010171 16 1 0.000020356 0.000001349 0.000013100 17 8 -0.001367019 0.000251520 -0.001598679 18 16 -0.001660846 0.000110947 -0.001707497 19 8 -0.000233289 0.000332038 0.000047796 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707497 RMS 0.000482169 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004564022 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 7.27665 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044610 -1.637261 1.307864 2 6 0 1.083063 -1.650542 0.449565 3 6 0 1.751662 -0.414161 0.003876 4 6 0 1.212861 0.873908 0.517665 5 6 0 0.068232 0.798824 1.443087 6 6 0 -0.472072 -0.376252 1.824461 7 1 0 -0.445298 -2.552464 1.636065 8 1 0 1.468756 -2.584263 0.037478 9 1 0 -0.308121 1.747612 1.828328 10 1 0 -1.309831 -0.425512 2.521186 11 6 0 1.722677 2.067622 0.170738 12 1 0 1.341855 3.007592 0.540635 13 1 0 2.560649 2.188411 -0.500047 14 6 0 2.798538 -0.480177 -0.835336 15 1 0 3.331974 0.385648 -1.199430 16 1 0 3.190811 -1.410097 -1.221217 17 8 0 -0.918589 -0.732516 -1.605989 18 16 0 -1.540281 0.363528 -0.972421 19 8 0 -2.781124 0.597098 -0.342395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347308 0.000000 3 C 2.471919 1.474551 0.000000 4 C 2.880138 2.528702 1.487752 0.000000 5 C 2.439949 2.831318 2.525193 1.473846 0.000000 6 C 1.457387 2.435693 2.874189 2.471765 1.348398 7 H 1.088725 2.134744 3.473185 3.967409 3.395892 8 H 2.130467 1.091060 2.188723 3.500716 3.922051 9 H 3.442770 3.922223 3.499228 2.189654 1.090986 10 H 2.185177 3.393856 3.963549 3.473696 2.135498 11 C 4.223164 3.783066 2.487554 1.343585 2.442521 12 H 4.883251 4.666206 3.487757 2.137703 2.704662 13 H 4.922882 4.221680 2.771603 2.140137 3.452372 14 C 3.676448 2.442044 1.343348 2.485664 3.779104 15 H 4.602765 3.452948 2.141267 2.770821 4.219671 16 H 4.043072 2.700357 2.136327 3.486068 4.661368 17 O 3.199509 3.012422 3.134207 3.410804 3.551857 18 S 3.422680 3.600064 3.520631 3.171851 2.934532 19 O 3.962385 4.539937 4.657113 4.094905 3.368601 6 7 8 9 10 6 C 0.000000 7 H 2.184516 0.000000 8 H 3.440267 2.494012 0.000000 9 H 2.130186 4.306557 5.012941 0.000000 10 H 1.090730 2.460647 4.306920 2.491173 0.000000 11 C 3.677532 5.309660 4.660715 2.640862 4.575634 12 H 4.048326 5.942063 5.615881 2.442975 4.768671 13 H 4.601982 6.006213 4.925402 3.720951 5.562469 14 C 4.216896 4.574349 2.637670 4.659343 5.305462 15 H 4.918859 5.562402 3.717781 4.926718 6.003942 16 H 4.874598 4.763439 2.434841 5.613678 5.935551 17 O 3.477685 3.747950 3.439385 4.279982 4.157029 18 S 3.083974 4.062782 4.331706 3.358289 3.589008 19 O 3.312763 4.392053 5.322297 3.485896 3.377948 11 12 13 14 15 11 C 0.000000 12 H 1.079534 0.000000 13 H 1.080158 1.799871 0.000000 14 C 2.942947 4.022406 2.700068 0.000000 15 H 2.701154 3.723303 2.081834 1.080171 0.000000 16 H 4.023367 5.102817 3.723768 1.080525 1.801417 17 O 4.239554 4.868883 4.675471 3.804552 4.413940 18 S 3.854561 4.193701 4.513421 4.422215 4.877591 19 O 4.765498 4.856870 5.575991 5.704046 6.176503 16 17 18 19 16 H 0.000000 17 O 4.182623 0.000000 18 S 5.058743 1.410398 0.000000 19 O 6.361224 2.614112 1.411091 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3755072 0.7952214 0.7741819 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4216051708 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000437 -0.000105 0.000427 Rot= 1.000000 0.000050 -0.000014 -0.000041 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) = -0.108766115630E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9997 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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.81D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=9.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.15D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000551692 -0.000099872 0.000549668 2 6 0.000619390 -0.000089698 0.000610002 3 6 0.000368150 -0.000061590 0.000341886 4 6 0.000279534 -0.000067442 0.000292072 5 6 0.000307695 -0.000087351 0.000323723 6 6 0.000369843 -0.000113463 0.000364230 7 1 0.000058263 -0.000007433 0.000056935 8 1 0.000067908 -0.000000196 0.000075410 9 1 0.000018701 -0.000008084 0.000020425 10 1 0.000027413 -0.000010650 0.000025166 11 6 0.000154423 -0.000056377 0.000181125 12 1 0.000007152 -0.000005862 0.000010129 13 1 0.000009816 -0.000002740 0.000012101 14 6 0.000172981 -0.000005315 0.000127804 15 1 -0.000008299 -0.000004156 -0.000006318 16 1 0.000019985 0.000001153 0.000013552 17 8 -0.001263505 0.000211475 -0.001431809 18 16 -0.001557925 0.000116430 -0.001608302 19 8 -0.000203217 0.000291171 0.000042199 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608302 RMS 0.000444595 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004596225 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 7.57987 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054152 -1.638989 1.317148 2 6 0 1.093351 -1.652029 0.459862 3 6 0 1.757717 -0.415089 0.009733 4 6 0 1.217554 0.872723 0.522643 5 6 0 0.073469 0.797250 1.448622 6 6 0 -0.465626 -0.377961 1.830802 7 1 0 -0.433484 -2.554554 1.647778 8 1 0 1.482654 -2.585976 0.051746 9 1 0 -0.304460 1.746014 1.832293 10 1 0 -1.304062 -0.427594 2.526614 11 6 0 1.725479 2.066733 0.173962 12 1 0 1.343497 3.006589 0.542958 13 1 0 2.562918 2.187931 -0.497407 14 6 0 2.801717 -0.480328 -0.833136 15 1 0 3.331590 0.386046 -1.201105 16 1 0 3.194983 -1.410078 -1.218393 17 8 0 -0.934603 -0.730190 -1.624231 18 16 0 -1.550155 0.364352 -0.982940 19 8 0 -2.784267 0.600904 -0.341540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347236 0.000000 3 C 2.471720 1.474456 0.000000 4 C 2.879834 2.528585 1.487720 0.000000 5 C 2.439860 2.831390 2.525244 1.473793 0.000000 6 C 1.457464 2.435802 2.874183 2.471556 1.348260 7 H 1.088744 2.134694 3.473020 3.967126 3.395770 8 H 2.130410 1.091043 2.188647 3.500661 3.922153 9 H 3.442706 3.922261 3.499237 2.189599 1.090957 10 H 2.185184 3.393861 3.963500 3.473510 2.135392 11 C 4.222865 3.782924 2.487459 1.343587 2.442434 12 H 4.882947 4.666068 3.487661 2.137675 2.704511 13 H 4.922584 4.221526 2.771506 2.140158 3.452301 14 C 3.676320 2.441975 1.343361 2.485650 3.779148 15 H 4.602604 3.452864 2.141266 2.770796 4.219656 16 H 4.043042 2.700359 2.136359 3.486060 4.661450 17 O 3.233459 3.050545 3.165077 3.436594 3.576550 18 S 3.446386 3.624306 3.540472 3.191463 2.955681 19 O 3.978063 4.555642 4.667468 4.103081 3.377853 6 7 8 9 10 6 C 0.000000 7 H 2.184511 0.000000 8 H 3.440373 2.493971 0.000000 9 H 2.130081 4.306458 5.013009 0.000000 10 H 1.090684 2.460532 4.306898 2.491155 0.000000 11 C 3.677308 5.309384 4.660645 2.640753 4.575452 12 H 4.048042 5.941767 5.615820 2.442785 4.768445 13 H 4.601786 6.005947 4.925315 3.720840 5.562302 14 C 4.216939 4.574262 2.637555 4.659339 5.305480 15 H 4.918843 5.562287 3.717675 4.926650 6.003929 16 H 4.874722 4.763458 2.434760 5.613707 5.935634 17 O 3.504463 3.779612 3.477926 4.298398 4.178226 18 S 3.105540 4.085052 4.355794 3.374357 3.606204 19 O 3.324657 4.409137 5.340178 3.490884 3.387495 11 12 13 14 15 11 C 0.000000 12 H 1.079535 0.000000 13 H 1.080152 1.799874 0.000000 14 C 2.942797 4.022266 2.699878 0.000000 15 H 2.700947 3.723105 2.081547 1.080171 0.000000 16 H 4.023222 5.102676 3.723573 1.080517 1.801394 17 O 4.258205 4.883642 4.692314 3.827315 4.430058 18 S 3.868630 4.205116 4.525323 4.435618 4.886665 19 O 4.769927 4.858816 5.579905 5.710862 6.179702 16 17 18 19 16 H 0.000000 17 O 4.204810 0.000000 18 S 5.071526 1.410029 0.000000 19 O 6.369015 2.615027 1.410810 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3694344 0.7890872 0.7691998 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9615961207 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000452 -0.000102 0.000441 Rot= 1.000000 0.000045 -0.000012 -0.000039 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) = -0.111044982862E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.82D-07 Max=9.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.11D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=9.94D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000510452 -0.000089570 0.000506930 2 6 0.000550578 -0.000076195 0.000534642 3 6 0.000331579 -0.000052815 0.000305218 4 6 0.000256631 -0.000059318 0.000265857 5 6 0.000282066 -0.000078701 0.000294562 6 6 0.000353812 -0.000103158 0.000348169 7 1 0.000054294 -0.000006322 0.000052525 8 1 0.000059323 -0.000000315 0.000064173 9 1 0.000016722 -0.000007561 0.000018003 10 1 0.000027115 -0.000009813 0.000025508 11 6 0.000156823 -0.000049041 0.000181723 12 1 0.000008441 -0.000005095 0.000011453 13 1 0.000010782 -0.000002311 0.000012903 14 6 0.000170480 -0.000004741 0.000129013 15 1 -0.000004922 -0.000003563 -0.000003313 16 1 0.000019221 0.000001068 0.000013444 17 8 -0.001164803 0.000173382 -0.001279825 18 16 -0.001463893 0.000119453 -0.001516825 19 8 -0.000174702 0.000254615 0.000035840 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516825 RMS 0.000410342 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004746704 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 7.88309 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063749 -1.640669 1.326447 2 6 0 1.103314 -1.653409 0.469700 3 6 0 1.763690 -0.415948 0.015436 4 6 0 1.222278 0.871599 0.527612 5 6 0 0.078755 0.795713 1.454171 6 6 0 -0.458915 -0.379662 1.837408 7 1 0 -0.421585 -2.556592 1.659520 8 1 0 1.495820 -2.587505 0.065051 9 1 0 -0.300805 1.744444 1.836225 10 1 0 -1.297837 -0.429684 2.532534 11 6 0 1.728542 2.065887 0.177463 12 1 0 1.345544 3.005611 0.545740 13 1 0 2.565511 2.187486 -0.494409 14 6 0 2.805084 -0.480462 -0.830725 15 1 0 3.331679 0.386412 -1.202202 16 1 0 3.199318 -1.410042 -1.215380 17 8 0 -0.950691 -0.728153 -1.641998 18 16 0 -1.560231 0.365239 -0.993797 19 8 0 -2.787335 0.604562 -0.340672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347172 0.000000 3 C 2.471536 1.474369 0.000000 4 C 2.879552 2.528473 1.487692 0.000000 5 C 2.439774 2.831449 2.525289 1.473743 0.000000 6 C 1.457532 2.435901 2.874173 2.471362 1.348134 7 H 1.088761 2.134649 3.472865 3.966862 3.395653 8 H 2.130363 1.091026 2.188579 3.500598 3.922231 9 H 3.442639 3.922288 3.499244 2.189546 1.090927 10 H 2.185188 3.393864 3.963448 3.473332 2.135291 11 C 4.222589 3.782787 2.487366 1.343589 2.442360 12 H 4.882666 4.665933 3.487568 2.137646 2.704376 13 H 4.922307 4.221375 2.771413 2.140177 3.452239 14 C 3.676192 2.441912 1.343373 2.485643 3.779185 15 H 4.602444 3.452787 2.141265 2.770782 4.219640 16 H 4.043002 2.700362 2.136389 3.486057 4.661520 17 O 3.267023 3.087766 3.195688 3.462399 3.601138 18 S 3.470520 3.648456 3.560512 3.211455 2.977269 19 O 3.993623 4.570808 4.677614 4.111231 3.387104 6 7 8 9 10 6 C 0.000000 7 H 2.184505 0.000000 8 H 3.440467 2.493939 0.000000 9 H 2.129982 4.306358 5.013053 0.000000 10 H 1.090639 2.460429 4.306877 2.491134 0.000000 11 C 3.677104 5.309129 4.660563 2.640657 4.575282 12 H 4.047784 5.941494 5.615745 2.442614 4.768235 13 H 4.601606 6.005700 4.925218 3.720741 5.562142 14 C 4.216964 4.574170 2.637464 4.659332 5.305474 15 H 4.918811 5.562168 3.717592 4.926585 6.003889 16 H 4.874820 4.763461 2.434713 5.613727 5.935686 17 O 3.531226 3.810926 3.515198 4.316726 4.199561 18 S 3.127858 4.107761 4.379418 3.390779 3.624329 19 O 3.336805 4.426108 5.357175 3.495860 3.397584 11 12 13 14 15 11 C 0.000000 12 H 1.079536 0.000000 13 H 1.080146 1.799877 0.000000 14 C 2.942665 4.022141 2.699713 0.000000 15 H 2.700770 3.722935 2.081311 1.080170 0.000000 16 H 4.023092 5.102550 3.723402 1.080509 1.801371 17 O 4.277311 4.898968 4.709734 3.850371 4.446838 18 S 3.883308 4.217258 4.537810 4.449469 4.896393 19 O 4.774629 4.861219 5.584106 5.717743 6.183216 16 17 18 19 16 H 0.000000 17 O 4.227239 0.000000 18 S 5.084685 1.409685 0.000000 19 O 6.376814 2.615883 1.410544 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3634943 0.7830032 0.7641057 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5045715964 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000464 -0.000098 0.000452 Rot= 1.000000 0.000040 -0.000011 -0.000037 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) = -0.113134909313E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9997 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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.70D-07 Max=9.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.08D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=9.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000469245 -0.000079553 0.000464010 2 6 0.000488726 -0.000064408 0.000468451 3 6 0.000299533 -0.000044848 0.000273664 4 6 0.000237620 -0.000051726 0.000244817 5 6 0.000263130 -0.000070598 0.000274034 6 6 0.000337250 -0.000092909 0.000332333 7 1 0.000050025 -0.000005362 0.000047881 8 1 0.000051731 -0.000000451 0.000054482 9 1 0.000015681 -0.000006978 0.000016828 10 1 0.000026595 -0.000008940 0.000025563 11 6 0.000156124 -0.000042305 0.000179455 12 1 0.000009341 -0.000004387 0.000012357 13 1 0.000011075 -0.000001913 0.000013043 14 6 0.000165399 -0.000003421 0.000127437 15 1 -0.000002252 -0.000002929 -0.000000980 16 1 0.000018162 0.000001046 0.000012927 17 8 -0.001071921 0.000137599 -0.001142915 18 16 -0.001377860 0.000120086 -0.001432257 19 8 -0.000147605 0.000221996 0.000028869 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432257 RMS 0.000379243 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 37 Maximum DWI gradient std dev = 0.005035221 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 8.18631 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073327 -1.642283 1.335689 2 6 0 1.112937 -1.654680 0.479079 3 6 0 1.769585 -0.416733 0.021006 4 6 0 1.227066 0.870540 0.532621 5 6 0 0.084174 0.794222 1.459849 6 6 0 -0.451956 -0.381335 1.844276 7 1 0 -0.409740 -2.558552 1.671143 8 1 0 1.508249 -2.588858 0.077406 9 1 0 -0.296984 1.742904 1.840342 10 1 0 -1.291183 -0.431760 2.538934 11 6 0 1.731832 2.065092 0.181207 12 1 0 1.347965 3.004672 0.548947 13 1 0 2.568330 2.187091 -0.491166 14 6 0 2.808605 -0.480563 -0.828138 15 1 0 3.332201 0.386768 -1.202768 16 1 0 3.203746 -1.409969 -1.212259 17 8 0 -0.966815 -0.726438 -1.659271 18 16 0 -1.570511 0.366171 -1.005006 19 8 0 -2.790309 0.608071 -0.339803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347116 0.000000 3 C 2.471367 1.474290 0.000000 4 C 2.879290 2.528365 1.487666 0.000000 5 C 2.439691 2.831499 2.525331 1.473695 0.000000 6 C 1.457591 2.435993 2.874163 2.471183 1.348019 7 H 1.088776 2.134607 3.472722 3.966616 3.395540 8 H 2.130324 1.091009 2.188516 3.500531 3.922291 9 H 3.442571 3.922307 3.499246 2.189493 1.090895 10 H 2.185189 3.393866 3.963394 3.473162 2.135196 11 C 4.222333 3.782653 2.487277 1.343590 2.442297 12 H 4.882403 4.665800 3.487478 2.137616 2.704256 13 H 4.922047 4.221227 2.771321 2.140196 3.452185 14 C 3.676069 2.441855 1.343385 2.485641 3.779218 15 H 4.602290 3.452717 2.141263 2.770777 4.219625 16 H 4.042960 2.700368 2.136416 3.486057 4.661582 17 O 3.300069 3.124026 3.226008 3.488243 3.625727 18 S 3.494989 3.672498 3.580765 3.231891 2.999454 19 O 4.008962 4.585405 4.687541 4.119383 3.396476 6 7 8 9 10 6 C 0.000000 7 H 2.184498 0.000000 8 H 3.440550 2.493912 0.000000 9 H 2.129888 4.306259 5.013080 0.000000 10 H 1.090594 2.460335 4.306856 2.491110 0.000000 11 C 3.676919 5.308891 4.660473 2.640573 4.575125 12 H 4.047547 5.941238 5.615658 2.442461 4.768041 13 H 4.601438 6.005465 4.925113 3.720653 5.561990 14 C 4.216978 4.574078 2.637393 4.659321 5.305452 15 H 4.918771 5.562049 3.717525 4.926521 6.003832 16 H 4.874900 4.763458 2.434692 5.613741 5.935716 17 O 3.557951 3.841697 3.551140 4.335160 4.221016 18 S 3.150927 4.130759 4.402564 3.407825 3.643382 19 O 3.349182 4.442804 5.373268 3.501078 3.408189 11 12 13 14 15 11 C 0.000000 12 H 1.079536 0.000000 13 H 1.080139 1.799880 0.000000 14 C 2.942546 4.022027 2.699567 0.000000 15 H 2.700619 3.722785 2.081115 1.080168 0.000000 16 H 4.022974 5.102433 3.723247 1.080500 1.801347 17 O 4.296823 4.914836 4.727618 3.873633 4.464209 18 S 3.898577 4.230125 4.550801 4.463731 4.906742 19 O 4.779552 4.864040 5.588491 5.724634 6.186988 16 17 18 19 16 H 0.000000 17 O 4.249778 0.000000 18 S 5.098152 1.409363 0.000000 19 O 6.384540 2.616685 1.410290 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576734 0.7769729 0.7589135 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0506628811 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000474 -0.000093 0.000462 Rot= 1.000000 0.000034 -0.000011 -0.000034 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) = -0.115054035927E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9997 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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.58D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.04D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=9.75D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000428964 -0.000069974 0.000422071 2 6 0.000432971 -0.000054051 0.000410121 3 6 0.000271271 -0.000037550 0.000246423 4 6 0.000221757 -0.000044616 0.000227968 5 6 0.000249509 -0.000062888 0.000260231 6 6 0.000320837 -0.000082956 0.000317354 7 1 0.000045620 -0.000004572 0.000043208 8 1 0.000044974 -0.000000597 0.000046085 9 1 0.000015335 -0.000006303 0.000016610 10 1 0.000025953 -0.000008062 0.000025458 11 6 0.000153152 -0.000036092 0.000175190 12 1 0.000009943 -0.000003737 0.000012943 13 1 0.000010866 -0.000001540 0.000012701 14 6 0.000158495 -0.000001630 0.000124005 15 1 -0.000000140 -0.000002275 0.000000832 16 1 0.000016906 0.000001056 0.000012137 17 8 -0.000985567 0.000104403 -0.001020867 18 16 -0.001299034 0.000118410 -0.001353935 19 8 -0.000121811 0.000192973 0.000021466 ------------------------------------------------------------------- Cartesian Forces: Max 0.001353935 RMS 0.000351127 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 41 Maximum DWI gradient std dev = 0.005475687 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 8.48952 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082817 -1.643813 1.344808 2 6 0 1.122196 -1.655837 0.487990 3 6 0 1.775403 -0.417440 0.026461 4 6 0 1.231942 0.869554 0.537717 5 6 0 0.089802 0.792787 1.465763 6 6 0 -0.444760 -0.382962 1.851411 7 1 0 -0.398075 -2.560413 1.682517 8 1 0 1.519916 -2.590039 0.088808 9 1 0 -0.292834 1.741402 1.844845 10 1 0 -1.284111 -0.433802 2.545818 11 6 0 1.735316 2.064358 0.185164 12 1 0 1.350734 3.003784 0.552553 13 1 0 2.571285 2.186757 -0.487783 14 6 0 2.812243 -0.480619 -0.825408 15 1 0 3.333121 0.387131 -1.202837 16 1 0 3.208199 -1.409844 -1.209100 17 8 0 -0.982941 -0.725072 -1.676040 18 16 0 -1.580991 0.367129 -1.016577 19 8 0 -2.793166 0.611427 -0.338943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347067 0.000000 3 C 2.471210 1.474217 0.000000 4 C 2.879045 2.528263 1.487644 0.000000 5 C 2.439610 2.831543 2.525370 1.473651 0.000000 6 C 1.457645 2.436078 2.874153 2.471016 1.347912 7 H 1.088788 2.134567 3.472587 3.966383 3.395432 8 H 2.130290 1.090991 2.188458 3.500462 3.922339 9 H 3.442503 3.922320 3.499246 2.189440 1.090863 10 H 2.185187 3.393868 3.963339 3.473000 2.135106 11 C 4.222092 3.782522 2.487190 1.343591 2.442242 12 H 4.882155 4.665669 3.487390 2.137585 2.704147 13 H 4.921802 4.221081 2.771230 2.140213 3.452138 14 C 3.675953 2.441805 1.343395 2.485644 3.779248 15 H 4.602142 3.452652 2.141260 2.770779 4.219610 16 H 4.042920 2.700377 2.136441 3.486060 4.661639 17 O 3.332484 3.159264 3.256011 3.514151 3.650425 18 S 3.519699 3.696394 3.601230 3.252823 3.022374 19 O 4.023979 4.599388 4.697224 4.127549 3.406078 6 7 8 9 10 6 C 0.000000 7 H 2.184490 0.000000 8 H 3.440626 2.493888 0.000000 9 H 2.129799 4.306162 5.013094 0.000000 10 H 1.090549 2.460249 4.306835 2.491084 0.000000 11 C 3.676750 5.308666 4.660375 2.640500 4.574979 12 H 4.047330 5.940997 5.615563 2.442324 4.767863 13 H 4.601284 6.005242 4.924999 3.720575 5.561847 14 C 4.216986 4.573989 2.637338 4.659307 5.305420 15 H 4.918726 5.561934 3.717473 4.926456 6.003764 16 H 4.874969 4.763451 2.434692 5.613747 5.935732 17 O 3.584632 3.871750 3.585677 4.353892 4.242597 18 S 3.174746 4.153901 4.425194 3.425742 3.663370 19 O 3.361767 4.459073 5.388417 3.506770 3.419298 11 12 13 14 15 11 C 0.000000 12 H 1.079537 0.000000 13 H 1.080131 1.799883 0.000000 14 C 2.942438 4.021922 2.699435 0.000000 15 H 2.700485 3.722651 2.080949 1.080165 0.000000 16 H 4.022864 5.102324 3.723103 1.080490 1.801323 17 O 4.316703 4.931231 4.745864 3.897019 4.482110 18 S 3.914417 4.243717 4.564216 4.478363 4.917682 19 O 4.784647 4.867243 5.592956 5.731477 6.190963 16 17 18 19 16 H 0.000000 17 O 4.272306 0.000000 18 S 5.111852 1.409063 0.000000 19 O 6.392112 2.617437 1.410049 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3519570 0.7709995 0.7536394 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6000285658 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000482 -0.000086 0.000469 Rot= 1.000000 0.000029 -0.000011 -0.000032 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) = -0.116819566758E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9997 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=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.17D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.46D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.00D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000390303 -0.000060924 0.000382002 2 6 0.000382526 -0.000044888 0.000358496 3 6 0.000246146 -0.000030833 0.000222784 4 6 0.000208365 -0.000037959 0.000214436 5 6 0.000239981 -0.000055496 0.000251492 6 6 0.000305081 -0.000073467 0.000303669 7 1 0.000041219 -0.000003946 0.000038657 8 1 0.000038918 -0.000000741 0.000038763 9 1 0.000015488 -0.000005533 0.000017079 10 1 0.000025279 -0.000007199 0.000025289 11 6 0.000148626 -0.000030340 0.000169655 12 1 0.000010326 -0.000003137 0.000013300 13 1 0.000010304 -0.000001194 0.000012035 14 6 0.000150443 0.000000435 0.000119467 15 1 0.000001546 -0.000001622 0.000002259 16 1 0.000015532 0.000001087 0.000011185 17 8 -0.000906182 0.000074021 -0.000913107 18 16 -0.001226661 0.000114500 -0.001281277 19 8 -0.000097241 0.000167233 0.000013814 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281277 RMS 0.000325811 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 43 Maximum DWI gradient std dev = 0.006071187 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 8.79274 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092152 -1.645243 1.353747 2 6 0 1.131059 -1.656873 0.496419 3 6 0 1.781137 -0.418059 0.031812 4 6 0 1.236928 0.868648 0.542937 5 6 0 0.095706 0.791419 1.472009 6 6 0 -0.437333 -0.384524 1.858824 7 1 0 -0.386707 -2.562155 1.693527 8 1 0 1.530782 -2.591051 0.099233 9 1 0 -0.288215 1.739945 1.849915 10 1 0 -1.276626 -0.435787 2.553200 11 6 0 1.738966 2.063697 0.189308 12 1 0 1.353831 3.002959 0.556538 13 1 0 2.574292 2.186495 -0.484352 14 6 0 2.815968 -0.480617 -0.822559 15 1 0 3.334415 0.387518 -1.202431 16 1 0 3.212613 -1.409654 -1.205963 17 8 0 -0.999038 -0.724083 -1.692309 18 16 0 -1.591660 0.368088 -1.028508 19 8 0 -2.795880 0.614631 -0.338105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347024 0.000000 3 C 2.471065 1.474151 0.000000 4 C 2.878814 2.528167 1.487625 0.000000 5 C 2.439533 2.831584 2.525407 1.473610 0.000000 6 C 1.457693 2.436159 2.874144 2.470860 1.347813 7 H 1.088800 2.134530 3.472462 3.966164 3.395329 8 H 2.130261 1.090974 2.188405 3.500391 3.922379 9 H 3.442435 3.922329 3.499243 2.189387 1.090830 10 H 2.185183 3.393869 3.963285 3.472846 2.135019 11 C 4.221866 3.782395 2.487107 1.343592 2.442195 12 H 4.881922 4.665542 3.487305 2.137554 2.704048 13 H 4.921569 4.220937 2.771141 2.140230 3.452096 14 C 3.675844 2.441761 1.343405 2.485651 3.779277 15 H 4.602003 3.452594 2.141257 2.770785 4.219597 16 H 4.042882 2.700387 2.136463 3.486064 4.661691 17 O 3.364178 3.193422 3.285669 3.540150 3.675340 18 S 3.544554 3.720089 3.621887 3.274280 3.046145 19 O 4.038580 4.612701 4.706631 4.135735 3.415998 6 7 8 9 10 6 C 0.000000 7 H 2.184483 0.000000 8 H 3.440697 2.493866 0.000000 9 H 2.129715 4.306069 5.013099 0.000000 10 H 1.090504 2.460171 4.306815 2.491059 0.000000 11 C 3.676595 5.308453 4.660272 2.640435 4.574845 12 H 4.047130 5.940768 5.615460 2.442201 4.767698 13 H 4.601141 6.005027 4.924879 3.720505 5.561713 14 C 4.216991 4.573906 2.637297 4.659288 5.305382 15 H 4.918680 5.561825 3.717431 4.926391 6.003690 16 H 4.875030 4.763445 2.434706 5.613748 5.935739 17 O 3.611282 3.900942 3.618727 4.373106 4.264331 18 S 3.199309 4.177046 4.447240 3.444747 3.684303 19 O 3.374545 4.474776 5.402561 3.513139 3.430911 11 12 13 14 15 11 C 0.000000 12 H 1.079537 0.000000 13 H 1.080123 1.799885 0.000000 14 C 2.942336 4.021822 2.699311 0.000000 15 H 2.700365 3.722528 2.080804 1.080162 0.000000 16 H 4.022759 5.102219 3.722965 1.080480 1.801299 17 O 4.336919 4.948146 4.764380 3.920461 4.500495 18 S 3.930806 4.258032 4.577976 4.493317 4.929182 19 O 4.789863 4.870791 5.597401 5.738214 6.195092 16 17 18 19 16 H 0.000000 17 O 4.294712 0.000000 18 S 5.125709 1.408783 0.000000 19 O 6.399446 2.618142 1.409818 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3463306 0.7650869 0.7483019 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1528856203 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000487 -0.000079 0.000476 Rot= 1.000000 0.000023 -0.000011 -0.000029 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) = -0.118447705462E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 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=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.70D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.15D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.33D-07 Max=9.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=4.96D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.93D-09 Max=9.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000353744 -0.000052439 0.000344403 2 6 0.000336725 -0.000036739 0.000312623 3 6 0.000223616 -0.000024620 0.000202140 4 6 0.000196876 -0.000031728 0.000203471 5 6 0.000233487 -0.000048407 0.000246408 6 6 0.000290337 -0.000064536 0.000291497 7 1 0.000036931 -0.000003459 0.000034336 8 1 0.000033447 -0.000000867 0.000032339 9 1 0.000015981 -0.000004707 0.000018003 10 1 0.000024637 -0.000006371 0.000025116 11 6 0.000143128 -0.000025011 0.000163420 12 1 0.000010561 -0.000002590 0.000013497 13 1 0.000009493 -0.000000874 0.000011179 14 6 0.000141811 0.000002632 0.000114401 15 1 0.000002914 -0.000000981 0.000003400 16 1 0.000014112 0.000001131 0.000010165 17 8 -0.000833947 0.000046598 -0.000818767 18 16 -0.001160036 0.000108485 -0.001213698 19 8 -0.000073820 0.000144483 0.000006066 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213698 RMS 0.000303083 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.006819000 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 9.09595 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101274 -1.646558 1.362457 2 6 0 1.139485 -1.657782 0.504342 3 6 0 1.786775 -0.418584 0.037065 4 6 0 1.242036 0.867831 0.548312 5 6 0 0.101942 0.790132 1.478666 6 6 0 -0.429679 -0.386003 1.866528 7 1 0 -0.375738 -2.563762 1.704077 8 1 0 1.540793 -2.591893 0.108649 9 1 0 -0.283006 1.738547 1.855706 10 1 0 -1.268723 -0.437694 2.561105 11 6 0 1.742754 2.063119 0.193615 12 1 0 1.357239 3.002209 0.560886 13 1 0 2.577278 2.186317 -0.480950 14 6 0 2.819749 -0.480547 -0.819608 15 1 0 3.336063 0.387941 -1.201561 16 1 0 3.216933 -1.409390 -1.202897 17 8 0 -1.015082 -0.723489 -1.708094 18 16 0 -1.602499 0.369021 -1.040791 19 8 0 -2.798422 0.617681 -0.337297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346986 0.000000 3 C 2.470931 1.474091 0.000000 4 C 2.878597 2.528076 1.487608 0.000000 5 C 2.439459 2.831622 2.525445 1.473570 0.000000 6 C 1.457737 2.436236 2.874138 2.470713 1.347721 7 H 1.088810 2.134494 3.472345 3.965957 3.395231 8 H 2.130237 1.090956 2.188357 3.500322 3.922414 9 H 3.442369 3.922336 3.499238 2.189333 1.090796 10 H 2.185177 3.393870 3.963232 3.472699 2.134936 11 C 4.221653 3.782273 2.487026 1.343593 2.442154 12 H 4.881701 4.665418 3.487222 2.137522 2.703956 13 H 4.921349 4.220799 2.771054 2.140247 3.452060 14 C 3.675744 2.441723 1.343414 2.485660 3.779307 15 H 4.601873 3.452541 2.141254 2.770794 4.219587 16 H 4.042849 2.700399 2.136482 3.486070 4.661743 17 O 3.395083 3.226443 3.314958 3.566265 3.700572 18 S 3.569454 3.743506 3.642701 3.296276 3.070850 19 O 4.052675 4.625278 4.715721 4.143932 3.426306 6 7 8 9 10 6 C 0.000000 7 H 2.184476 0.000000 8 H 3.440763 2.493847 0.000000 9 H 2.129635 4.305979 5.013099 0.000000 10 H 1.090460 2.460098 4.306796 2.491035 0.000000 11 C 3.676453 5.308251 4.660166 2.640378 4.574720 12 H 4.046945 5.940550 5.615353 2.442090 4.767545 13 H 4.601008 6.004822 4.924756 3.720442 5.561588 14 C 4.216995 4.573828 2.637266 4.659267 5.305342 15 H 4.918635 5.561721 3.717399 4.926325 6.003614 16 H 4.875087 4.763440 2.434731 5.613745 5.935740 17 O 3.637927 3.929157 3.650203 4.392975 4.286265 18 S 3.224604 4.200055 4.468613 3.465019 3.706191 19 O 3.387502 4.489787 5.415627 3.520358 3.443041 11 12 13 14 15 11 C 0.000000 12 H 1.079537 0.000000 13 H 1.080114 1.799889 0.000000 14 C 2.942240 4.021727 2.699193 0.000000 15 H 2.700255 3.722414 2.080671 1.080157 0.000000 16 H 4.022657 5.102117 3.722831 1.080470 1.801274 17 O 4.357447 4.965582 4.783085 3.943901 4.519327 18 S 3.947714 4.273067 4.592007 4.508543 4.941215 19 O 4.795147 4.874651 5.601733 5.744786 6.199326 16 17 18 19 16 H 0.000000 17 O 4.316901 0.000000 18 S 5.139645 1.408520 0.000000 19 O 6.406464 2.618802 1.409598 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3407807 0.7592397 0.7429209 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7095304423 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000490 -0.000070 0.000481 Rot= 1.000000 0.000016 -0.000012 -0.000026 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) = -0.119953523194E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9997 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=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.68D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.21D-07 Max=8.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.48D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.92D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.66D-09 Max=9.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000319580 -0.000044507 0.000309630 2 6 0.000295023 -0.000029456 0.000271711 3 6 0.000203247 -0.000018873 0.000183994 4 6 0.000186824 -0.000025907 0.000194451 5 6 0.000229130 -0.000041647 0.000243794 6 6 0.000276787 -0.000056232 0.000280836 7 1 0.000032839 -0.000003071 0.000030311 8 1 0.000028471 -0.000000948 0.000026682 9 1 0.000016698 -0.000003879 0.000019183 10 1 0.000024068 -0.000005594 0.000024962 11 6 0.000137111 -0.000020078 0.000156907 12 1 0.000010700 -0.000002098 0.000013581 13 1 0.000008512 -0.000000583 0.000010245 14 6 0.000133041 0.000004858 0.000109208 15 1 0.000004044 -0.000000368 0.000004337 16 1 0.000012698 0.000001191 0.000009143 17 8 -0.000768811 0.000022194 -0.000736762 18 16 -0.001098420 0.000100541 -0.001150581 19 8 -0.000051543 0.000124456 -0.000001629 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150581 RMS 0.000282706 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 53 Maximum DWI gradient std dev = 0.007705382 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 9.39916 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110128 -1.647744 1.370896 2 6 0 1.147433 -1.658555 0.511735 3 6 0 1.792300 -0.419006 0.042219 4 6 0 1.247270 0.867113 0.553861 5 6 0 0.108550 0.788937 1.485799 6 6 0 -0.421802 -0.387383 1.874537 7 1 0 -0.365255 -2.565218 1.714090 8 1 0 1.549889 -2.592563 0.117013 9 1 0 -0.277111 1.737221 1.862340 10 1 0 -1.260393 -0.439505 2.569560 11 6 0 1.746656 2.062634 0.198068 12 1 0 1.360944 3.001546 0.565587 13 1 0 2.580183 2.186230 -0.477642 14 6 0 2.823560 -0.480400 -0.816570 15 1 0 3.338056 0.388410 -1.200228 16 1 0 3.221112 -1.409040 -1.199937 17 8 0 -1.031052 -0.723305 -1.723418 18 16 0 -1.613485 0.369899 -1.053406 19 8 0 -2.800761 0.620579 -0.336528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346951 0.000000 3 C 2.470806 1.474036 0.000000 4 C 2.878393 2.527992 1.487594 0.000000 5 C 2.439390 2.831660 2.525482 1.473534 0.000000 6 C 1.457778 2.436311 2.874133 2.470577 1.347635 7 H 1.088819 2.134460 3.472235 3.965761 3.395138 8 H 2.130216 1.090939 2.188312 3.500254 3.922445 9 H 3.442305 3.922341 3.499231 2.189279 1.090762 10 H 2.185169 3.393870 3.963181 3.472559 2.134857 11 C 4.221452 3.782156 2.486948 1.343594 2.442119 12 H 4.881492 4.665300 3.487141 2.137489 2.703870 13 H 4.921141 4.220665 2.770969 2.140263 3.452028 14 C 3.675652 2.441689 1.343423 2.485671 3.779338 15 H 4.601752 3.452493 2.141251 2.770806 4.219581 16 H 4.042819 2.700411 2.136498 3.486077 4.661794 17 O 3.425151 3.258281 3.343858 3.592517 3.726210 18 S 3.594297 3.766558 3.663623 3.318802 3.096540 19 O 4.066186 4.637051 4.724446 4.152122 3.437049 6 7 8 9 10 6 C 0.000000 7 H 2.184469 0.000000 8 H 3.440826 2.493828 0.000000 9 H 2.129560 4.305894 5.013096 0.000000 10 H 1.090416 2.460031 4.306777 2.491012 0.000000 11 C 3.676322 5.308060 4.660059 2.640327 4.574606 12 H 4.046773 5.940343 5.615245 2.441988 4.767404 13 H 4.600886 6.004627 4.924631 3.720384 5.561470 14 C 4.217000 4.573756 2.637243 4.659245 5.305301 15 H 4.918594 5.561625 3.717374 4.926260 6.003538 16 H 4.875141 4.763436 2.434763 5.613739 5.935739 17 O 3.664603 3.956310 3.680023 4.413647 4.308457 18 S 3.250605 4.222798 4.489210 3.486694 3.729033 19 O 3.400624 4.504001 5.427536 3.528557 3.455699 11 12 13 14 15 11 C 0.000000 12 H 1.079537 0.000000 13 H 1.080105 1.799892 0.000000 14 C 2.942148 4.021635 2.699077 0.000000 15 H 2.700150 3.722304 2.080542 1.080152 0.000000 16 H 4.022557 5.102016 3.722697 1.080459 1.801251 17 O 4.378268 4.983543 4.801913 3.967293 4.538583 18 S 3.965108 4.288814 4.606237 4.523989 4.953752 19 O 4.800449 4.878790 5.605866 5.751137 6.203623 16 17 18 19 16 H 0.000000 17 O 4.338798 0.000000 18 S 5.153584 1.408276 0.000000 19 O 6.413095 2.619420 1.409389 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3352966 0.7534639 0.7375167 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2703397689 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000491 -0.000061 0.000486 Rot= 1.000000 0.000010 -0.000014 -0.000023 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) = -0.121350787003E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 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=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.10D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.09D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.44D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.88D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.40D-09 Max=9.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000287939 -0.000037087 0.000277794 2 6 0.000257001 -0.000022920 0.000235155 3 6 0.000184713 -0.000013571 0.000167949 4 6 0.000177837 -0.000020489 0.000186866 5 6 0.000226162 -0.000035264 0.000242669 6 6 0.000264454 -0.000048589 0.000271497 7 1 0.000028996 -0.000002740 0.000026615 8 1 0.000023917 -0.000000946 0.000021695 9 1 0.000017549 -0.000003113 0.000020449 10 1 0.000023599 -0.000004884 0.000024821 11 6 0.000130887 -0.000015527 0.000150393 12 1 0.000010781 -0.000001664 0.000013582 13 1 0.000007415 -0.000000322 0.000009319 14 6 0.000124450 0.000007046 0.000104151 15 1 0.000004987 0.000000196 0.000005123 16 1 0.000011329 0.000001275 0.000008167 17 8 -0.000710521 0.000000793 -0.000665880 18 16 -0.001041115 0.000090909 -0.001091175 19 8 -0.000030380 0.000106896 -0.000009189 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091175 RMS 0.000264416 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 59 Maximum DWI gradient std dev = 0.008714782 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 9.70236 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118670 -1.648790 1.379033 2 6 0 1.154863 -1.659187 0.518573 3 6 0 1.797694 -0.419318 0.047272 4 6 0 1.252630 0.866503 0.559595 5 6 0 0.115559 0.787847 1.493449 6 6 0 -0.413707 -0.388648 1.882862 7 1 0 -0.355330 -2.566509 1.723506 8 1 0 1.558015 -2.593060 0.124289 9 1 0 -0.270460 1.735979 1.869906 10 1 0 -1.251630 -0.441202 2.578588 11 6 0 1.750651 2.062251 0.202648 12 1 0 1.364932 3.000978 0.570630 13 1 0 2.582956 2.186245 -0.474479 14 6 0 2.827383 -0.480167 -0.813453 15 1 0 3.340384 0.388935 -1.198430 16 1 0 3.225113 -1.408600 -1.197108 17 8 0 -1.046934 -0.723539 -1.738316 18 16 0 -1.624587 0.370693 -1.066322 19 8 0 -2.802865 0.623329 -0.335807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346921 0.000000 3 C 2.470691 1.473985 0.000000 4 C 2.878201 2.527914 1.487583 0.000000 5 C 2.439324 2.831697 2.525521 1.473500 0.000000 6 C 1.457815 2.436383 2.874131 2.470449 1.347555 7 H 1.088828 2.134427 3.472133 3.965576 3.395050 8 H 2.130198 1.090922 2.188272 3.500189 3.922475 9 H 3.442243 3.922346 3.499223 2.189225 1.090727 10 H 2.185160 3.393871 3.963133 3.472426 2.134782 11 C 4.221264 3.782046 2.486873 1.343596 2.442089 12 H 4.881294 4.665188 3.487064 2.137457 2.703790 13 H 4.920945 4.220539 2.770887 2.140279 3.452000 14 C 3.675568 2.441660 1.343431 2.485684 3.779371 15 H 4.601640 3.452450 2.141247 2.770820 4.219579 16 H 4.042794 2.700424 2.136512 3.486085 4.661846 17 O 3.454358 3.288905 3.372356 3.618926 3.752331 18 S 3.618980 3.789148 3.684592 3.341828 3.123228 19 O 4.079040 4.647952 4.732759 4.160279 3.448252 6 7 8 9 10 6 C 0.000000 7 H 2.184463 0.000000 8 H 3.440886 2.493810 0.000000 9 H 2.129491 4.305815 5.013090 0.000000 10 H 1.090372 2.459970 4.306760 2.490993 0.000000 11 C 3.676203 5.307879 4.659953 2.640282 4.574501 12 H 4.046613 5.940147 5.615137 2.441894 4.767274 13 H 4.600774 6.004443 4.924508 3.720331 5.561362 14 C 4.217007 4.573690 2.637228 4.659221 5.305262 15 H 4.918557 5.561535 3.717354 4.926196 6.003465 16 H 4.875195 4.763435 2.434800 5.613731 5.935737 17 O 3.691350 3.982345 3.708122 4.435246 4.330968 18 S 3.277273 4.245151 4.508918 3.509857 3.752818 19 O 3.413894 4.517330 5.438210 3.537829 3.468899 11 12 13 14 15 11 C 0.000000 12 H 1.079536 0.000000 13 H 1.080096 1.799896 0.000000 14 C 2.942057 4.021544 2.698962 0.000000 15 H 2.700048 3.722198 2.080414 1.080147 0.000000 16 H 4.022457 5.101917 3.722562 1.080448 1.801228 17 O 4.399369 5.002035 4.820812 3.990606 4.558250 18 S 3.982949 4.305257 4.620598 4.539597 4.966763 19 O 4.805719 4.883172 5.609724 5.757216 6.207944 16 17 18 19 16 H 0.000000 17 O 4.360344 0.000000 18 S 5.167454 1.408049 0.000000 19 O 6.419275 2.619996 1.409189 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3298708 0.7477664 0.7321090 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8357520384 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000490 -0.000050 0.000490 Rot= 1.000000 0.000003 -0.000015 -0.000020 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) = -0.122651782235E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 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=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=9.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.08D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.96D-07 Max=8.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.84D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.17D-09 Max=9.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000258822 -0.000030123 0.000248859 2 6 0.000222341 -0.000017031 0.000202466 3 6 0.000167768 -0.000008709 0.000153686 4 6 0.000169618 -0.000015474 0.000180291 5 6 0.000223952 -0.000029309 0.000242212 6 6 0.000253233 -0.000041637 0.000263159 7 1 0.000025432 -0.000002421 0.000023255 8 1 0.000019731 -0.000000819 0.000017318 9 1 0.000018469 -0.000002469 0.000021666 10 1 0.000023230 -0.000004251 0.000024662 11 6 0.000124669 -0.000011344 0.000144047 12 1 0.000010827 -0.000001292 0.000013514 13 1 0.000006247 -0.000000093 0.000008469 14 6 0.000116246 0.000009149 0.000099366 15 1 0.000005779 0.000000690 0.000005805 16 1 0.000010031 0.000001390 0.000007264 17 8 -0.000658666 -0.000017691 -0.000604845 18 16 -0.000987303 0.000079851 -0.001034674 19 8 -0.000010426 0.000091585 -0.000016518 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034674 RMS 0.000247923 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 63 Maximum DWI gradient std dev = 0.009814679 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 10.00557 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126862 -1.649685 1.386842 2 6 0 1.161739 -1.659670 0.524838 3 6 0 1.802940 -0.419513 0.052218 4 6 0 1.258111 0.866007 0.565520 5 6 0 0.122981 0.786871 1.501642 6 6 0 -0.405400 -0.389788 1.891506 7 1 0 -0.346019 -2.567627 1.732284 8 1 0 1.565123 -2.593380 0.130449 9 1 0 -0.263010 1.734832 1.878456 10 1 0 -1.242431 -0.442771 2.588205 11 6 0 1.754719 2.061976 0.207344 12 1 0 1.369191 3.000516 0.576004 13 1 0 2.585560 2.186366 -0.471493 14 6 0 2.831198 -0.479843 -0.810263 15 1 0 3.343044 0.389522 -1.196166 16 1 0 3.228907 -1.408063 -1.194426 17 8 0 -1.062727 -0.724189 -1.752832 18 16 0 -1.635772 0.371372 -1.079498 19 8 0 -2.804707 0.625938 -0.335140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346894 0.000000 3 C 2.470583 1.473939 0.000000 4 C 2.878020 2.527842 1.487575 0.000000 5 C 2.439262 2.831736 2.525560 1.473468 0.000000 6 C 1.457851 2.436454 2.874131 2.470329 1.347481 7 H 1.088836 2.134396 3.472037 3.965402 3.394968 8 H 2.130183 1.090905 2.188235 3.500128 3.922504 9 H 3.442186 3.922351 3.499214 2.189171 1.090692 10 H 2.185149 3.393871 3.963086 3.472299 2.134710 11 C 4.221086 3.781942 2.486801 1.343597 2.442063 12 H 4.881108 4.665082 3.486989 2.137424 2.703714 13 H 4.920762 4.220419 2.770808 2.140296 3.451977 14 C 3.675492 2.441635 1.343439 2.485698 3.779406 15 H 4.601536 3.452411 2.141244 2.770834 4.219581 16 H 4.042773 2.700437 2.136524 3.486093 4.661898 17 O 3.482703 3.318306 3.400453 3.645513 3.778995 18 S 3.643402 3.811180 3.705539 3.365308 3.150893 19 O 4.091183 4.657924 4.740614 4.168370 3.459917 6 7 8 9 10 6 C 0.000000 7 H 2.184459 0.000000 8 H 3.440944 2.493793 0.000000 9 H 2.129426 4.305742 5.013085 0.000000 10 H 1.090329 2.459912 4.306744 2.490977 0.000000 11 C 3.676094 5.307709 4.659850 2.640241 4.574404 12 H 4.046465 5.939962 5.615031 2.441806 4.767153 13 H 4.600671 6.004268 4.924388 3.720281 5.561261 14 C 4.217017 4.573631 2.637219 4.659198 5.305225 15 H 4.918524 5.561451 3.717340 4.926133 6.003396 16 H 4.875249 4.763436 2.434841 5.613723 5.935735 17 O 3.718212 4.007239 3.734463 4.457868 4.353859 18 S 3.304549 4.267000 4.527632 3.534543 3.777511 19 O 3.427292 4.529707 5.447586 3.548222 3.482642 11 12 13 14 15 11 C 0.000000 12 H 1.079537 0.000000 13 H 1.080087 1.799901 0.000000 14 C 2.941968 4.021455 2.698847 0.000000 15 H 2.699948 3.722093 2.080284 1.080141 0.000000 16 H 4.022358 5.101817 3.722425 1.080438 1.801206 17 O 4.420747 5.021069 4.839748 4.013826 4.578324 18 S 4.001191 4.322371 4.635031 4.555313 4.980216 19 O 4.810911 4.887763 5.613244 5.762979 6.212254 16 17 18 19 16 H 0.000000 17 O 4.381509 0.000000 18 S 5.181187 1.407840 0.000000 19 O 6.424954 2.620532 1.409000 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3245000 0.7421548 0.7267156 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4062308281 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000488 -0.000039 0.000493 Rot= 1.000000 -0.000003 -0.000017 -0.000017 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) = -0.123867159658E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 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=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=9.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=4.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.89D-07 Max=8.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.37D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.80D-08 Max=4.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.97D-09 Max=8.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232123 -0.000023555 0.000222655 2 6 0.000190807 -0.000011708 0.000173262 3 6 0.000152227 -0.000004288 0.000140930 4 6 0.000161928 -0.000010864 0.000174379 5 6 0.000221972 -0.000023827 0.000241735 6 6 0.000242927 -0.000035395 0.000255416 7 1 0.000022160 -0.000002077 0.000020220 8 1 0.000015877 -0.000000531 0.000013504 9 1 0.000019404 -0.000001996 0.000022726 10 1 0.000022950 -0.000003704 0.000024441 11 6 0.000118593 -0.000007517 0.000137949 12 1 0.000010850 -0.000000984 0.000013385 13 1 0.000005041 0.000000105 0.000007739 14 6 0.000108558 0.000011132 0.000094916 15 1 0.000006433 0.000001092 0.000006406 16 1 0.000008819 0.000001540 0.000006454 17 8 -0.000612729 -0.000033387 -0.000552368 18 16 -0.000936158 0.000067644 -0.000980191 19 8 0.000008218 0.000078320 -0.000023558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980191 RMS 0.000232920 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000000026 Current lowest Hessian eigenvalue = 0.0000000278 Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 71 Maximum DWI gradient std dev = 0.010975450 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 10.30877 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.134676 -1.650422 1.394307 2 6 0 1.168036 -1.660000 0.530518 3 6 0 1.808023 -0.419588 0.057054 4 6 0 1.263703 0.865631 0.571630 5 6 0 0.130816 0.786016 1.510379 6 6 0 -0.396893 -0.390793 1.900463 7 1 0 -0.337361 -2.568562 1.740399 8 1 0 1.571182 -2.593520 0.135480 9 1 0 -0.254743 1.733788 1.888010 10 1 0 -1.232802 -0.444202 2.598409 11 6 0 1.758847 2.061817 0.212144 12 1 0 1.373709 3.000165 0.581700 13 1 0 2.587971 2.186600 -0.468701 14 6 0 2.834997 -0.479424 -0.807002 15 1 0 3.346032 0.390176 -1.193434 16 1 0 3.232480 -1.407426 -1.191897 17 8 0 -1.078437 -0.725249 -1.767015 18 16 0 -1.647000 0.371908 -1.092884 19 8 0 -2.806262 0.628416 -0.334535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346869 0.000000 3 C 2.470483 1.473898 0.000000 4 C 2.877850 2.527777 1.487568 0.000000 5 C 2.439204 2.831775 2.525600 1.473439 0.000000 6 C 1.457884 2.436522 2.874133 2.470218 1.347413 7 H 1.088843 2.134366 3.471947 3.965237 3.394892 8 H 2.130170 1.090889 2.188202 3.500071 3.922532 9 H 3.442132 3.922358 3.499205 2.189117 1.090658 10 H 2.185137 3.393871 3.963043 3.472179 2.134642 11 C 4.220919 3.781844 2.486733 1.343599 2.442042 12 H 4.880931 4.664982 3.486917 2.137390 2.703643 13 H 4.920589 4.220307 2.770732 2.140312 3.451957 14 C 3.675422 2.441613 1.343447 2.485712 3.779443 15 H 4.601440 3.452375 2.141240 2.770849 4.219586 16 H 4.042757 2.700450 2.136534 3.486100 4.661952 17 O 3.510205 3.346500 3.428164 3.672299 3.806248 18 S 3.667466 3.832560 3.726394 3.389183 3.179480 19 O 4.102574 4.666927 4.747977 4.176365 3.472027 6 7 8 9 10 6 C 0.000000 7 H 2.184455 0.000000 8 H 3.441001 2.493776 0.000000 9 H 2.129368 4.305675 5.013079 0.000000 10 H 1.090287 2.459858 4.306728 2.490965 0.000000 11 C 3.675994 5.307547 4.659749 2.640204 4.574314 12 H 4.046327 5.939786 5.614928 2.441723 4.767040 13 H 4.600577 6.004104 4.924271 3.720235 5.561168 14 C 4.217029 4.573576 2.637215 4.659173 5.305191 15 H 4.918495 5.561375 3.717331 4.926071 6.003330 16 H 4.875303 4.763439 2.434884 5.613713 5.935735 17 O 3.745231 4.030998 3.759043 4.481578 4.377184 18 S 3.332357 4.288241 4.545254 3.560734 3.803056 19 O 3.440794 4.541089 5.455621 3.559748 3.496920 11 12 13 14 15 11 C 0.000000 12 H 1.079537 0.000000 13 H 1.080077 1.799906 0.000000 14 C 2.941881 4.021367 2.698733 0.000000 15 H 2.699850 3.721989 2.080153 1.080135 0.000000 16 H 4.022259 5.101718 3.722288 1.080427 1.801185 17 O 4.442407 5.040654 4.858706 4.036957 4.598814 18 S 4.019786 4.340121 4.649483 4.571082 4.994078 19 O 4.815985 4.892529 5.616376 5.768391 6.216525 16 17 18 19 16 H 0.000000 17 O 4.402287 0.000000 18 S 5.194724 1.407647 0.000000 19 O 6.430095 2.621027 1.408821 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3191851 0.7366362 0.7213519 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9822195428 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000485 -0.000027 0.000496 Rot= 1.000000 -0.000010 -0.000019 -0.000014 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) = -0.125005840827E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 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=1.46D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=9.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.85D-07 Max=8.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.75D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207690 -0.000017335 0.000198950 2 6 0.000162209 -0.000006880 0.000147218 3 6 0.000137953 -0.000000312 0.000129459 4 6 0.000154578 -0.000006661 0.000168833 5 6 0.000219782 -0.000018846 0.000240682 6 6 0.000233272 -0.000029867 0.000247832 7 1 0.000019180 -0.000001681 0.000017494 8 1 0.000012330 -0.000000058 0.000010223 9 1 0.000020303 -0.000001725 0.000023543 10 1 0.000022737 -0.000003250 0.000024113 11 6 0.000112730 -0.000004031 0.000132124 12 1 0.000010857 -0.000000742 0.000013195 13 1 0.000003827 0.000000275 0.000007154 14 6 0.000101438 0.000012972 0.000090791 15 1 0.000006958 0.000001386 0.000006945 16 1 0.000007706 0.000001729 0.000005742 17 8 -0.000572121 -0.000046459 -0.000507199 18 16 -0.000886852 0.000054574 -0.000926826 19 8 0.000025422 0.000066911 -0.000030273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926826 RMS 0.000219101 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 77 Maximum DWI gradient std dev = 0.012172480 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 10.61197 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.142094 -1.650995 1.401416 2 6 0 1.173742 -1.660172 0.535611 3 6 0 1.812935 -0.419537 0.061777 4 6 0 1.269397 0.865379 0.577918 5 6 0 0.139053 0.785286 1.519646 6 6 0 -0.388202 -0.391657 1.909717 7 1 0 -0.329377 -2.569309 1.747840 8 1 0 1.576180 -2.593478 0.139391 9 1 0 -0.245666 1.732853 1.898554 10 1 0 -1.222756 -0.445488 2.609185 11 6 0 1.763022 2.061776 0.217041 12 1 0 1.378473 2.999929 0.587706 13 1 0 2.590177 2.186952 -0.466108 14 6 0 2.838772 -0.478907 -0.803671 15 1 0 3.349344 0.390898 -1.190235 16 1 0 3.235825 -1.406686 -1.189516 17 8 0 -1.094084 -0.726707 -1.780923 18 16 0 -1.658233 0.372273 -1.106423 19 8 0 -2.807510 0.630777 -0.334000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346848 0.000000 3 C 2.470390 1.473860 0.000000 4 C 2.877690 2.527717 1.487564 0.000000 5 C 2.439150 2.831814 2.525641 1.473412 0.000000 6 C 1.457915 2.436589 2.874137 2.470114 1.347349 7 H 1.088851 2.134337 3.471862 3.965083 3.394821 8 H 2.130161 1.090874 2.188172 3.500017 3.922561 9 H 3.442082 3.922365 3.499195 2.189064 1.090625 10 H 2.185125 3.393872 3.963001 3.472066 2.134578 11 C 4.220761 3.781751 2.486667 1.343601 2.442024 12 H 4.880763 4.664887 3.486848 2.137357 2.703575 13 H 4.920426 4.220201 2.770659 2.140328 3.451940 14 C 3.675359 2.441596 1.343453 2.485726 3.779480 15 H 4.601351 3.452344 2.141236 2.770862 4.219592 16 H 4.042744 2.700464 2.136542 3.486108 4.662005 17 O 3.536909 3.373533 3.455526 3.699313 3.834124 18 S 3.691077 3.853206 3.747087 3.413382 3.208902 19 O 4.113188 4.674937 4.754820 4.184233 3.484553 6 7 8 9 10 6 C 0.000000 7 H 2.184452 0.000000 8 H 3.441056 2.493761 0.000000 9 H 2.129315 4.305615 5.013075 0.000000 10 H 1.090245 2.459808 4.306714 2.490958 0.000000 11 C 3.675902 5.307394 4.659649 2.640171 4.574232 12 H 4.046197 5.939619 5.614827 2.441645 4.766935 13 H 4.600490 6.003947 4.924158 3.720193 5.561081 14 C 4.217043 4.573528 2.637217 4.659148 5.305159 15 H 4.918470 5.561304 3.717327 4.926008 6.003268 16 H 4.875356 4.763446 2.434931 5.613703 5.935737 17 O 3.772447 4.053656 3.781898 4.506418 4.400987 18 S 3.360606 4.308779 4.561706 3.588371 3.829375 19 O 3.454373 4.551456 5.462295 3.572382 3.511713 11 12 13 14 15 11 C 0.000000 12 H 1.079537 0.000000 13 H 1.080068 1.799911 0.000000 14 C 2.941796 4.021281 2.698621 0.000000 15 H 2.699755 3.721887 2.080025 1.080128 0.000000 16 H 4.022161 5.101620 3.722152 1.080417 1.801166 17 O 4.464365 5.060806 4.877697 4.060022 4.619741 18 S 4.038683 4.358466 4.663909 4.586853 5.008313 19 O 4.820910 4.897436 5.619089 5.773430 6.220734 16 17 18 19 16 H 0.000000 17 O 4.422697 0.000000 18 S 5.208014 1.407471 0.000000 19 O 6.434677 2.621484 1.408652 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3139311 0.7312166 0.7160302 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5640966470 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000481 -0.000015 0.000499 Rot= 1.000000 -0.000016 -0.000021 -0.000011 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) = -0.126075007290E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 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=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=9.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.80D-07 Max=8.67D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.29D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.71D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185333 -0.000011435 0.000177474 2 6 0.000136404 -0.000002493 0.000124064 3 6 0.000124842 0.000003222 0.000119080 4 6 0.000147416 -0.000002861 0.000163404 5 6 0.000217023 -0.000014381 0.000238616 6 6 0.000223985 -0.000025040 0.000240002 7 1 0.000016480 -0.000001219 0.000015046 8 1 0.000009077 0.000000610 0.000007442 9 1 0.000021123 -0.000001666 0.000024060 10 1 0.000022552 -0.000002886 0.000023634 11 6 0.000107119 -0.000000874 0.000126555 12 1 0.000010846 -0.000000563 0.000012944 13 1 0.000002637 0.000000419 0.000006722 14 6 0.000094890 0.000014648 0.000086956 15 1 0.000007353 0.000001562 0.000007429 16 1 0.000006698 0.000001954 0.000005129 17 8 -0.000536224 -0.000057115 -0.000468179 18 16 -0.000838580 0.000040943 -0.000873743 19 8 0.000041025 0.000057174 -0.000036632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873743 RMS 0.000206176 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 83 Maximum DWI gradient std dev = 0.013389354 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 10.91518 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149107 -1.651401 1.408164 2 6 0 1.178854 -1.660183 0.540125 3 6 0 1.817670 -0.419359 0.066386 4 6 0 1.275181 0.865255 0.584373 5 6 0 0.147672 0.784684 1.529413 6 6 0 -0.379345 -0.392378 1.919245 7 1 0 -0.322077 -2.569863 1.754608 8 1 0 1.580127 -2.593251 0.142205 9 1 0 -0.235802 1.732027 1.910046 10 1 0 -1.212317 -0.446628 2.620500 11 6 0 1.767238 2.061857 0.222032 12 1 0 1.383471 2.999812 0.594009 13 1 0 2.592180 2.187424 -0.463701 14 6 0 2.842522 -0.478290 -0.800269 15 1 0 3.352975 0.391692 -1.186575 16 1 0 3.238947 -1.405842 -1.187275 17 8 0 -1.109703 -0.728549 -1.794620 18 16 0 -1.669430 0.372444 -1.120053 19 8 0 -2.808440 0.633038 -0.333541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346828 0.000000 3 C 2.470303 1.473825 0.000000 4 C 2.877539 2.527662 1.487561 0.000000 5 C 2.439101 2.831855 2.525681 1.473387 0.000000 6 C 1.457945 2.436655 2.874142 2.470017 1.347290 7 H 1.088858 2.134310 3.471783 3.964936 3.394755 8 H 2.130153 1.090860 2.188145 3.499967 3.922590 9 H 3.442037 3.922375 3.499185 2.189012 1.090593 10 H 2.185112 3.393873 3.962962 3.471959 2.134519 11 C 4.220609 3.781662 2.486605 1.343603 2.442010 12 H 4.880602 4.664796 3.486782 2.137324 2.703511 13 H 4.920270 4.220099 2.770591 2.140344 3.451927 14 C 3.675302 2.441581 1.343460 2.485740 3.779515 15 H 4.601268 3.452316 2.141232 2.770875 4.219597 16 H 4.042736 2.700479 2.136549 3.486115 4.662057 17 O 3.562875 3.399480 3.482593 3.726592 3.862649 18 S 3.714149 3.873046 3.767553 3.437829 3.239054 19 O 4.123018 4.681951 4.761132 4.191951 3.497455 6 7 8 9 10 6 C 0.000000 7 H 2.184451 0.000000 8 H 3.441111 2.493746 0.000000 9 H 2.129269 4.305562 5.013072 0.000000 10 H 1.090203 2.459761 4.306702 2.490956 0.000000 11 C 3.675816 5.307246 4.659551 2.640142 4.574155 12 H 4.046075 5.939458 5.614726 2.441573 4.766836 13 H 4.600410 6.003796 4.924045 3.720154 5.561000 14 C 4.217056 4.573484 2.637225 4.659119 5.305128 15 H 4.918445 5.561238 3.717328 4.925940 6.003207 16 H 4.875409 4.763456 2.434983 5.613689 5.935739 17 O 3.799899 4.075268 3.803103 4.532404 4.425302 18 S 3.389189 4.328534 4.576928 3.617355 3.856367 19 O 3.468000 4.560805 5.467613 3.586074 3.526988 11 12 13 14 15 11 C 0.000000 12 H 1.079538 0.000000 13 H 1.080058 1.799918 0.000000 14 C 2.941714 4.021198 2.698514 0.000000 15 H 2.699665 3.721790 2.079906 1.080122 0.000000 16 H 4.022066 5.101525 3.722019 1.080407 1.801147 17 O 4.486652 5.081549 4.896752 4.083068 4.641137 18 S 4.057832 4.377359 4.678277 4.602578 5.022883 19 O 4.825662 4.902457 5.621366 5.778084 6.224865 16 17 18 19 16 H 0.000000 17 O 4.442786 0.000000 18 S 5.221014 1.407310 0.000000 19 O 6.438694 2.621903 1.408493 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3087464 0.7259001 0.7107597 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1521396798 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000476 -0.000003 0.000501 Rot= 1.000000 -0.000022 -0.000022 -0.000008 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) = -0.127080190752E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 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=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=8.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.66D-08 Max=4.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164850 -0.000005840 0.000157944 2 6 0.000113252 0.000001504 0.000103550 3 6 0.000112798 0.000006319 0.000109616 4 6 0.000140333 0.000000529 0.000157895 5 6 0.000213417 -0.000010426 0.000235218 6 6 0.000214794 -0.000020887 0.000231582 7 1 0.000014046 -0.000000689 0.000012854 8 1 0.000006115 0.000001460 0.000005132 9 1 0.000021821 -0.000001808 0.000024246 10 1 0.000022364 -0.000002609 0.000022975 11 6 0.000101770 0.000001975 0.000121210 12 1 0.000010813 -0.000000441 0.000012633 13 1 0.000001502 0.000000542 0.000006435 14 6 0.000088897 0.000016152 0.000083354 15 1 0.000007622 0.000001615 0.000007861 16 1 0.000005796 0.000002209 0.000004610 17 8 -0.000504446 -0.000065521 -0.000434216 18 16 -0.000790634 0.000026985 -0.000820277 19 8 0.000054890 0.000048932 -0.000042621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820277 RMS 0.000193885 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 89 Maximum DWI gradient std dev = 0.014624253 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 11.21838 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155711 -1.651636 1.414549 2 6 0 1.183380 -1.660029 0.544074 3 6 0 1.822230 -0.419052 0.070881 4 6 0 1.281047 0.865258 0.590979 5 6 0 0.156645 0.784208 1.539639 6 6 0 -0.370345 -0.392955 1.929015 7 1 0 -0.315457 -2.570221 1.760712 8 1 0 1.583048 -2.592834 0.143965 9 1 0 -0.225191 1.731309 1.922428 10 1 0 -1.201516 -0.447622 2.632309 11 6 0 1.771493 2.062062 0.227116 12 1 0 1.388692 2.999815 0.600600 13 1 0 2.593993 2.188019 -0.461457 14 6 0 2.846251 -0.477572 -0.796791 15 1 0 3.356924 0.392556 -1.182461 16 1 0 3.241858 -1.404893 -1.185159 17 8 0 -1.125339 -0.730759 -1.808173 18 16 0 -1.680552 0.372397 -1.133708 19 8 0 -2.809044 0.635218 -0.333170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346811 0.000000 3 C 2.470221 1.473793 0.000000 4 C 2.877396 2.527611 1.487560 0.000000 5 C 2.439054 2.831895 2.525719 1.473365 0.000000 6 C 1.457974 2.436718 2.874148 2.469926 1.347237 7 H 1.088865 2.134284 3.471709 3.964798 3.394695 8 H 2.130147 1.090847 2.188122 3.499919 3.922620 9 H 3.441997 3.922385 3.499173 2.188961 1.090562 10 H 2.185098 3.393874 3.962924 3.471858 2.134463 11 C 4.220463 3.781574 2.486546 1.343605 2.441999 12 H 4.880446 4.664707 3.486719 2.137291 2.703451 13 H 4.920119 4.220000 2.770527 2.140361 3.451917 14 C 3.675249 2.441570 1.343465 2.485753 3.779547 15 H 4.601190 3.452292 2.141228 2.770885 4.219598 16 H 4.042731 2.700496 2.136554 3.486121 4.662106 17 O 3.588180 3.424441 3.509440 3.754184 3.891845 18 S 3.736601 3.892019 3.787732 3.462445 3.269812 19 O 4.132069 4.687981 4.766911 4.199502 3.510688 6 7 8 9 10 6 C 0.000000 7 H 2.184451 0.000000 8 H 3.441164 2.493733 0.000000 9 H 2.129228 4.305516 5.013070 0.000000 10 H 1.090163 2.459717 4.306691 2.490960 0.000000 11 C 3.675737 5.307102 4.659451 2.640119 4.574084 12 H 4.045959 5.939300 5.614625 2.441506 4.766743 13 H 4.600335 6.003648 4.923931 3.720119 5.560924 14 C 4.217069 4.573445 2.637241 4.659084 5.305096 15 H 4.918419 5.561178 3.717337 4.925865 6.003144 16 H 4.875460 4.763469 2.435042 5.613670 5.935740 17 O 3.827623 4.095909 3.822765 4.559542 4.450151 18 S 3.417993 4.347431 4.590875 3.647559 3.883914 19 O 3.481648 4.569153 5.471604 3.600755 3.542704 11 12 13 14 15 11 C 0.000000 12 H 1.079540 0.000000 13 H 1.080048 1.799925 0.000000 14 C 2.941638 4.021120 2.698418 0.000000 15 H 2.699584 3.721699 2.079807 1.080116 0.000000 16 H 4.021974 5.101433 3.721894 1.080397 1.801130 17 O 4.509311 5.102912 4.915927 4.106158 4.663050 18 S 4.077184 4.396749 4.692562 4.618215 5.037752 19 O 4.830231 4.907569 5.623207 5.782354 6.228912 16 17 18 19 16 H 0.000000 17 O 4.462625 0.000000 18 S 5.233692 1.407166 0.000000 19 O 6.442155 2.622286 1.408343 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3036419 0.7206887 0.7055470 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7465102559 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000471 0.000009 0.000502 Rot= 1.000000 -0.000028 -0.000023 -0.000005 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) = -0.128025461146E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 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=1.46D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.46D-03 Max=9.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.73D-07 Max=8.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.20D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.62D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=7.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146052 -0.000000555 0.000140102 2 6 0.000092621 0.000005145 0.000085445 3 6 0.000101752 0.000008991 0.000100925 4 6 0.000133258 0.000003514 0.000152165 5 6 0.000208776 -0.000006964 0.000230294 6 6 0.000205462 -0.000017362 0.000222317 7 1 0.000011860 -0.000000094 0.000010891 8 1 0.000003446 0.000002467 0.000003257 9 1 0.000022362 -0.000002130 0.000024092 10 1 0.000022136 -0.000002410 0.000022120 11 6 0.000096677 0.000004537 0.000116045 12 1 0.000010752 -0.000000371 0.000012261 13 1 0.000000451 0.000000647 0.000006280 14 6 0.000083411 0.000017471 0.000079924 15 1 0.000007767 0.000001549 0.000008239 16 1 0.000004999 0.000002487 0.000004177 17 8 -0.000476239 -0.000071848 -0.000404323 18 16 -0.000742427 0.000012929 -0.000765997 19 8 0.000066883 0.000042000 -0.000048215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765997 RMS 0.000182020 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 95 Maximum DWI gradient std dev = 0.015882156 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 11.52159 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.161907 -1.651699 1.420571 2 6 0 1.187337 -1.659707 0.547480 3 6 0 1.826621 -0.418614 0.075268 4 6 0 1.286986 0.865391 0.597724 5 6 0 0.165943 0.783858 1.550278 6 6 0 -0.361226 -0.393390 1.938987 7 1 0 -0.309509 -2.570381 1.766164 8 1 0 1.584982 -2.592223 0.144723 9 1 0 -0.213880 1.730697 1.935626 10 1 0 -1.190390 -0.448474 2.644553 11 6 0 1.775789 2.062392 0.232299 12 1 0 1.394128 2.999939 0.607469 13 1 0 2.595635 2.188740 -0.459346 14 6 0 2.849968 -0.476753 -0.793233 15 1 0 3.361187 0.393490 -1.177902 16 1 0 3.244578 -1.403838 -1.183149 17 8 0 -1.141054 -0.733320 -1.821650 18 16 0 -1.691557 0.372113 -1.147323 19 8 0 -2.809324 0.637338 -0.332898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346796 0.000000 3 C 2.470144 1.473764 0.000000 4 C 2.877259 2.527563 1.487560 0.000000 5 C 2.439012 2.831936 2.525756 1.473344 0.000000 6 C 1.458001 2.436780 2.874154 2.469842 1.347187 7 H 1.088872 2.134260 3.471639 3.964665 3.394639 8 H 2.130144 1.090835 2.188102 3.499872 3.922649 9 H 3.441962 3.922397 3.499160 2.188912 1.090534 10 H 2.185084 3.393875 3.962887 3.471763 2.134412 11 C 4.220318 3.781486 2.486490 1.343606 2.441992 12 H 4.880291 4.664618 3.486659 2.137258 2.703395 13 H 4.919969 4.219899 2.770468 2.140377 3.451911 14 C 3.675200 2.441563 1.343470 2.485764 3.779573 15 H 4.601114 3.452272 2.141224 2.770893 4.219590 16 H 4.042728 2.700516 2.136558 3.486126 4.662149 17 O 3.612910 3.448532 3.536160 3.782145 3.921730 18 S 3.758353 3.910074 3.807565 3.487151 3.301044 19 O 4.140357 4.693056 4.772171 4.206877 3.524207 6 7 8 9 10 6 C 0.000000 7 H 2.184452 0.000000 8 H 3.441217 2.493721 0.000000 9 H 2.129194 4.305477 5.013071 0.000000 10 H 1.090124 2.459676 4.306681 2.490970 0.000000 11 C 3.675661 5.306957 4.659347 2.640101 4.574018 12 H 4.045849 5.939142 5.614520 2.441448 4.766654 13 H 4.600264 6.003498 4.923812 3.720090 5.560851 14 C 4.217077 4.573410 2.637264 4.659042 5.305060 15 H 4.918388 5.561121 3.717354 4.925778 6.003076 16 H 4.875506 4.763487 2.435110 5.613645 5.935736 17 O 3.855654 4.115661 3.841017 4.587827 4.475549 18 S 3.446894 4.365401 4.603517 3.678839 3.911887 19 O 3.495288 4.576526 5.474313 3.616346 3.558813 11 12 13 14 15 11 C 0.000000 12 H 1.079542 0.000000 13 H 1.080038 1.799932 0.000000 14 C 2.941570 4.021047 2.698337 0.000000 15 H 2.699516 3.721619 2.079740 1.080110 0.000000 16 H 4.021888 5.101346 3.721779 1.080388 1.801114 17 O 4.532404 5.124938 4.935297 4.129373 4.685540 18 S 4.096692 4.416584 4.706747 4.633724 5.052881 19 O 4.834614 4.912757 5.624626 5.786250 6.232872 16 17 18 19 16 H 0.000000 17 O 4.482303 0.000000 18 S 5.246018 1.407036 0.000000 19 O 6.445080 2.622634 1.408203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2986308 0.7155818 0.7003961 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3472589185 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000466 0.000022 0.000503 Rot= 1.000000 -0.000033 -0.000024 -0.000002 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) = -0.128913695393E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 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=1.46D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.42D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=4.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.69D-07 Max=8.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.16D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.57D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.95D-09 Max=8.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128765 0.000004404 0.000123726 2 6 0.000074383 0.000008456 0.000069531 3 6 0.000091637 0.000011260 0.000092889 4 6 0.000126153 0.000006103 0.000146120 5 6 0.000203004 -0.000003976 0.000223790 6 6 0.000195821 -0.000014399 0.000212060 7 1 0.000009901 0.000000552 0.000009127 8 1 0.000001071 0.000003596 0.000001780 9 1 0.000022725 -0.000002602 0.000023604 10 1 0.000021829 -0.000002278 0.000021062 11 6 0.000091828 0.000006824 0.000111013 12 1 0.000010661 -0.000000346 0.000011834 13 1 -0.000000491 0.000000738 0.000006236 14 6 0.000078378 0.000018599 0.000076607 15 1 0.000007792 0.000001374 0.000008561 16 1 0.000004303 0.000002778 0.000003820 17 8 -0.000451089 -0.000076291 -0.000377644 18 16 -0.000693532 -0.000000992 -0.000710763 19 8 0.000076861 0.000036199 -0.000053354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710763 RMS 0.000170429 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 17 Maximum DWI gradient std dev = 0.017170432 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 11.82480 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167701 -1.651589 1.426228 2 6 0 1.190748 -1.659213 0.550365 3 6 0 1.830852 -0.418043 0.079551 4 6 0 1.292992 0.865653 0.604593 5 6 0 0.175533 0.783629 1.561279 6 6 0 -0.352015 -0.393684 1.949119 7 1 0 -0.304219 -2.570337 1.770977 8 1 0 1.585977 -2.591410 0.144536 9 1 0 -0.201924 1.730185 1.949562 10 1 0 -1.178981 -0.449188 2.657167 11 6 0 1.780134 2.062849 0.237586 12 1 0 1.399776 3.000185 0.614610 13 1 0 2.597137 2.189592 -0.457327 14 6 0 2.853681 -0.475830 -0.789590 15 1 0 3.365763 0.394494 -1.172908 16 1 0 3.247129 -1.402674 -1.181225 17 8 0 -1.156916 -0.736222 -1.835120 18 16 0 -1.702403 0.371571 -1.160830 19 8 0 -2.809285 0.639419 -0.332736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346782 0.000000 3 C 2.470070 1.473737 0.000000 4 C 2.877128 2.527517 1.487561 0.000000 5 C 2.438972 2.831976 2.525790 1.473326 0.000000 6 C 1.458027 2.436841 2.874158 2.469762 1.347142 7 H 1.088880 2.134237 3.471574 3.964538 3.394588 8 H 2.130142 1.090823 2.188084 3.499825 3.922678 9 H 3.441932 3.922411 3.499143 2.188865 1.090507 10 H 2.185070 3.393876 3.962849 3.471673 2.134365 11 C 4.220172 3.781395 2.486437 1.343607 2.441989 12 H 4.880136 4.664526 3.486602 2.137225 2.703345 13 H 4.919818 4.219795 2.770413 2.140393 3.451908 14 C 3.675153 2.441561 1.343475 2.485774 3.779590 15 H 4.601040 3.452256 2.141219 2.770899 4.219570 16 H 4.042728 2.700540 2.136562 3.486131 4.662184 17 O 3.637155 3.471884 3.562859 3.810545 3.952327 18 S 3.779330 3.927161 3.827000 3.511870 3.332613 19 O 4.147905 4.697216 4.776932 4.214077 3.537969 6 7 8 9 10 6 C 0.000000 7 H 2.184454 0.000000 8 H 3.441269 2.493711 0.000000 9 H 2.129167 4.305445 5.013072 0.000000 10 H 1.090086 2.459638 4.306672 2.490987 0.000000 11 C 3.675589 5.306810 4.659236 2.640090 4.573955 12 H 4.045742 5.938981 5.614408 2.441400 4.766571 13 H 4.600195 6.003343 4.923684 3.720068 5.560782 14 C 4.217080 4.573379 2.637298 4.658989 5.305018 15 H 4.918348 5.561066 3.717381 4.925675 6.002997 16 H 4.875546 4.763508 2.435192 5.613609 5.935726 17 O 3.884026 4.134611 3.858008 4.617249 4.501501 18 S 3.475765 4.382378 4.614833 3.711038 3.940141 19 O 3.508895 4.582958 5.475799 3.632766 3.575259 11 12 13 14 15 11 C 0.000000 12 H 1.079545 0.000000 13 H 1.080029 1.799940 0.000000 14 C 2.941511 4.020982 2.698275 0.000000 15 H 2.699467 3.721552 2.079716 1.080105 0.000000 16 H 4.021810 5.101265 3.721679 1.080379 1.801099 17 O 4.556003 5.147677 4.954958 4.152810 4.708681 18 S 4.116315 4.436813 4.720822 4.649066 5.068233 19 O 4.838821 4.918015 5.625652 5.789791 6.236754 16 17 18 19 16 H 0.000000 17 O 4.501928 0.000000 18 S 5.257969 1.406922 0.000000 19 O 6.447498 2.622950 1.408072 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2937273 0.7105772 0.6953100 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9543473915 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000462 0.000034 0.000504 Rot= 1.000000 -0.000038 -0.000025 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) = -0.129746893354E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 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=1.46D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=9.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.66D-07 Max=8.53D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.11D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.53D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.13D-09 Max=9.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112830 0.000009027 0.000108634 2 6 0.000058405 0.000011463 0.000055595 3 6 0.000082387 0.000013145 0.000085411 4 6 0.000119011 0.000008309 0.000139727 5 6 0.000196090 -0.000001431 0.000215744 6 6 0.000185768 -0.000011942 0.000200760 7 1 0.000008154 0.000001238 0.000007545 8 1 -0.000001009 0.000004807 0.000000658 9 1 0.000022892 -0.000003193 0.000022808 10 1 0.000021418 -0.000002202 0.000019815 11 6 0.000087223 0.000008852 0.000106088 12 1 0.000010533 -0.000000358 0.000011353 13 1 -0.000001308 0.000000821 0.000006276 14 6 0.000073745 0.000019539 0.000073352 15 1 0.000007705 0.000001102 0.000008824 16 1 0.000003701 0.000003071 0.000003527 17 8 -0.000428566 -0.000078953 -0.000353390 18 16 -0.000643745 -0.000014645 -0.000654734 19 8 0.000084767 0.000031351 -0.000057994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654734 RMS 0.000159026 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 9 Maximum DWI gradient std dev = 0.018508002 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 12.12801 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173097 -1.651301 1.431518 2 6 0 1.193639 -1.658542 0.552753 3 6 0 1.834937 -0.417336 0.083736 4 6 0 1.299063 0.866045 0.611575 5 6 0 0.185382 0.783520 1.572589 6 6 0 -0.342739 -0.393840 1.959363 7 1 0 -0.299573 -2.570088 1.775162 8 1 0 1.586087 -2.590389 0.143466 9 1 0 -0.189375 1.729769 1.964151 10 1 0 -1.167340 -0.449770 2.670075 11 6 0 1.784537 2.063433 0.242987 12 1 0 1.405632 3.000552 0.622019 13 1 0 2.598532 2.190576 -0.455359 14 6 0 2.857406 -0.474804 -0.785855 15 1 0 3.370655 0.395568 -1.167486 16 1 0 3.249538 -1.401401 -1.179366 17 8 0 -1.173005 -0.739454 -1.848648 18 16 0 -1.713049 0.370755 -1.174162 19 8 0 -2.808939 0.641480 -0.332701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346769 0.000000 3 C 2.470000 1.473713 0.000000 4 C 2.877002 2.527471 1.487562 0.000000 5 C 2.438935 2.832015 2.525821 1.473311 0.000000 6 C 1.458052 2.436900 2.874161 2.469688 1.347101 7 H 1.088888 2.134217 3.471512 3.964414 3.394540 8 H 2.130143 1.090812 2.188070 3.499777 3.922707 9 H 3.441907 3.922426 3.499123 2.188819 1.090483 10 H 2.185056 3.393877 3.962811 3.471589 2.134323 11 C 4.220024 3.781298 2.486387 1.343608 2.441990 12 H 4.879977 4.664429 3.486548 2.137192 2.703300 13 H 4.919661 4.219683 2.770363 2.140409 3.451909 14 C 3.675106 2.441562 1.343478 2.485783 3.779596 15 H 4.600965 3.452244 2.141214 2.770902 4.219535 16 H 4.042729 2.700570 2.136564 3.486135 4.662209 17 O 3.661003 3.494631 3.589649 3.839459 3.983657 18 S 3.799451 3.943236 3.845985 3.536522 3.364380 19 O 4.154738 4.700506 4.781223 4.221110 3.551938 6 7 8 9 10 6 C 0.000000 7 H 2.184456 0.000000 8 H 3.441320 2.493704 0.000000 9 H 2.129145 4.305419 5.013076 0.000000 10 H 1.090049 2.459602 4.306665 2.491011 0.000000 11 C 3.675519 5.306656 4.659114 2.640088 4.573896 12 H 4.045639 5.938813 5.614286 2.441364 4.766491 13 H 4.600127 6.003179 4.923542 3.720053 5.560715 14 C 4.217073 4.573350 2.637344 4.658921 5.304965 15 H 4.918297 5.561013 3.717420 4.925551 6.002905 16 H 4.875578 4.763534 2.435291 5.613560 5.935706 17 O 3.912766 4.152842 3.873895 4.647799 4.528003 18 S 3.504473 4.398293 4.624804 3.743997 3.968528 19 O 3.522440 4.588482 5.476127 3.649935 3.591982 11 12 13 14 15 11 C 0.000000 12 H 1.079549 0.000000 13 H 1.080019 1.799948 0.000000 14 C 2.941465 4.020928 2.698240 0.000000 15 H 2.699440 3.721503 2.079748 1.080099 0.000000 16 H 4.021741 5.101193 3.721599 1.080371 1.801086 17 O 4.580193 5.171191 4.975020 4.176575 4.732557 18 S 4.136010 4.457384 4.734782 4.664205 5.083769 19 O 4.842870 4.923345 5.626321 5.793005 6.240570 16 17 18 19 16 H 0.000000 17 O 4.521614 0.000000 18 S 5.269520 1.406821 0.000000 19 O 6.449446 2.623234 1.407950 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2889470 0.7056713 0.6902905 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5676855356 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000457 0.000046 0.000504 Rot= 1.000000 -0.000043 -0.000025 0.000003 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) = -0.130526505783E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 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=1.46D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.34D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.63D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.49D-08 Max=4.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.34D-09 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098126 0.000013297 0.000094678 2 6 0.000044541 0.000014179 0.000043440 3 6 0.000073952 0.000014669 0.000078415 4 6 0.000111860 0.000010143 0.000132994 5 6 0.000188089 0.000000696 0.000206299 6 6 0.000175277 -0.000009916 0.000188471 7 1 0.000006600 0.000001951 0.000006121 8 1 -0.000002799 0.000006064 -0.000000152 9 1 0.000022862 -0.000003874 0.000021739 10 1 0.000020889 -0.000002172 0.000018404 11 6 0.000082849 0.000010635 0.000101243 12 1 0.000010371 -0.000000401 0.000010828 13 1 -0.000001989 0.000000898 0.000006377 14 6 0.000069456 0.000020291 0.000070125 15 1 0.000007512 0.000000743 0.000009027 16 1 0.000003186 0.000003363 0.000003289 17 8 -0.000408313 -0.000079894 -0.000330845 18 16 -0.000593024 -0.000027955 -0.000598404 19 8 0.000090555 0.000027283 -0.000062049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598404 RMS 0.000147785 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.019901945 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 12.43122 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178098 -1.650834 1.436435 2 6 0 1.196035 -1.657688 0.554667 3 6 0 1.838888 -0.416492 0.087829 4 6 0 1.305197 0.866568 0.618657 5 6 0 0.195458 0.783527 1.584155 6 6 0 -0.333430 -0.393859 1.969670 7 1 0 -0.295561 -2.569628 1.778721 8 1 0 1.585368 -2.589149 0.141571 9 1 0 -0.176288 1.729443 1.979315 10 1 0 -1.155516 -0.450224 2.683199 11 6 0 1.789013 2.064148 0.248515 12 1 0 1.411701 3.001044 0.629695 13 1 0 2.599860 2.191699 -0.453394 14 6 0 2.861156 -0.473672 -0.782021 15 1 0 3.375863 0.396711 -1.161645 16 1 0 3.251831 -1.400016 -1.177552 17 8 0 -1.189402 -0.743013 -1.862293 18 16 0 -1.723449 0.369647 -1.187254 19 8 0 -2.808301 0.643538 -0.332806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346758 0.000000 3 C 2.469932 1.473691 0.000000 4 C 2.876878 2.527425 1.487564 0.000000 5 C 2.438900 2.832054 2.525846 1.473297 0.000000 6 C 1.458076 2.436957 2.874161 2.469617 1.347064 7 H 1.088896 2.134198 3.471453 3.964293 3.394496 8 H 2.130145 1.090802 2.188059 3.499727 3.922734 9 H 3.441886 3.922441 3.499099 2.188776 1.090460 10 H 2.185042 3.393878 3.962769 3.471511 2.134285 11 C 4.219869 3.781192 2.486339 1.343607 2.441995 12 H 4.879812 4.664324 3.486497 2.137159 2.703261 13 H 4.919496 4.219560 2.770318 2.140425 3.451913 14 C 3.675059 2.441568 1.343480 2.485790 3.779588 15 H 4.600887 3.452235 2.141209 2.770902 4.219481 16 H 4.042731 2.700607 2.136566 3.486137 4.662221 17 O 3.684536 3.516907 3.616647 3.868965 4.015740 18 S 3.818634 3.958252 3.864466 3.561032 3.396205 19 O 4.160881 4.702973 4.785077 4.227989 3.566077 6 7 8 9 10 6 C 0.000000 7 H 2.184460 0.000000 8 H 3.441370 2.493699 0.000000 9 H 2.129130 4.305400 5.013080 0.000000 10 H 1.090013 2.459568 4.306660 2.491041 0.000000 11 C 3.675450 5.306492 4.658979 2.640096 4.573839 12 H 4.045537 5.938635 5.614150 2.441342 4.766417 13 H 4.600058 6.003002 4.923381 3.720048 5.560650 14 C 4.217054 4.573324 2.637404 4.658837 5.304899 15 H 4.918230 5.560959 3.717473 4.925402 6.002793 16 H 4.875598 4.763563 2.435410 5.613495 5.935673 17 O 3.941895 4.170427 3.888836 4.679465 4.555039 18 S 3.532883 4.413073 4.633414 3.777553 3.996892 19 O 3.535898 4.593130 5.475366 3.667776 3.608920 11 12 13 14 15 11 C 0.000000 12 H 1.079554 0.000000 13 H 1.080009 1.799957 0.000000 14 C 2.941433 4.020885 2.698235 0.000000 15 H 2.699443 3.721476 2.079851 1.080095 0.000000 16 H 4.021683 5.101132 3.721543 1.080363 1.801073 17 O 4.605064 5.195546 4.995602 4.200780 4.757260 18 S 4.155737 4.478249 4.748624 4.679103 5.099448 19 O 4.846788 4.928758 5.626682 5.795920 6.244340 16 17 18 19 16 H 0.000000 17 O 4.541484 0.000000 18 S 5.280646 1.406733 0.000000 19 O 6.450962 2.623488 1.407835 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2843063 0.7008597 0.6853393 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1871777789 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000453 0.000059 0.000504 Rot= 1.000000 -0.000047 -0.000025 0.000005 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) = -0.131253739108E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 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=1.46D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=9.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.60D-07 Max=8.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.03D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.45D-08 Max=4.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.55D-09 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084548 0.000017208 0.000081765 2 6 0.000032644 0.000016624 0.000032866 3 6 0.000066281 0.000015854 0.000071857 4 6 0.000104741 0.000011615 0.000125973 5 6 0.000179125 0.000002430 0.000195668 6 6 0.000164392 -0.000008259 0.000175318 7 1 0.000005223 0.000002682 0.000004840 8 1 -0.000004305 0.000007330 -0.000000692 9 1 0.000022643 -0.000004622 0.000020440 10 1 0.000020234 -0.000002176 0.000016859 11 6 0.000078706 0.000012187 0.000096475 12 1 0.000010175 -0.000000469 0.000010267 13 1 -0.000002526 0.000000971 0.000006511 14 6 0.000065466 0.000020863 0.000066895 15 1 0.000007221 0.000000308 0.000009172 16 1 0.000002750 0.000003647 0.000003094 17 8 -0.000390028 -0.000079113 -0.000309376 18 16 -0.000541540 -0.000040922 -0.000542498 19 8 0.000094250 0.000023839 -0.000065434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542498 RMS 0.000136733 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 21 Maximum DWI gradient std dev = 0.021366976 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 12.73443 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.182705 -1.650182 1.440967 2 6 0 1.197961 -1.656644 0.556126 3 6 0 1.842722 -0.415505 0.091837 4 6 0 1.311395 0.867225 0.625831 5 6 0 0.205731 0.783649 1.595928 6 6 0 -0.324119 -0.393741 1.979986 7 1 0 -0.292176 -2.568949 1.781653 8 1 0 1.583875 -2.587681 0.138908 9 1 0 -0.162718 1.729201 1.994973 10 1 0 -1.143567 -0.450555 2.696455 11 6 0 1.793579 2.064996 0.254183 12 1 0 1.417987 3.001660 0.637641 13 1 0 2.601165 2.192963 -0.451386 14 6 0 2.864947 -0.472432 -0.778082 15 1 0 3.381393 0.397922 -1.155390 16 1 0 3.254036 -1.398514 -1.175763 17 8 0 -1.206193 -0.746896 -1.876107 18 16 0 -1.733556 0.368232 -1.200041 19 8 0 -2.807390 0.645610 -0.333067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346748 0.000000 3 C 2.469865 1.473671 0.000000 4 C 2.876756 2.527378 1.487567 0.000000 5 C 2.438868 2.832091 2.525867 1.473285 0.000000 6 C 1.458100 2.437012 2.874157 2.469550 1.347030 7 H 1.088905 2.134181 3.471396 3.964173 3.394455 8 H 2.130150 1.090793 2.188050 3.499673 3.922761 9 H 3.441870 3.922458 3.499069 2.188736 1.090440 10 H 2.185029 3.393879 3.962725 3.471436 2.134251 11 C 4.219705 3.781076 2.486294 1.343606 2.442005 12 H 4.879639 4.664209 3.486448 2.137127 2.703229 13 H 4.919320 4.219424 2.770277 2.140440 3.451922 14 C 3.675009 2.441579 1.343482 2.485795 3.779563 15 H 4.600804 3.452231 2.141202 2.770899 4.219403 16 H 4.042732 2.700650 2.136568 3.486139 4.662218 17 O 3.707821 3.538835 3.643968 3.899144 4.048595 18 S 3.836792 3.972158 3.882391 3.585322 3.427951 19 O 4.166356 4.704665 4.788533 4.234736 3.580359 6 7 8 9 10 6 C 0.000000 7 H 2.184465 0.000000 8 H 3.441421 2.493698 0.000000 9 H 2.129121 4.305388 5.013086 0.000000 10 H 1.089978 2.459537 4.306657 2.491080 0.000000 11 C 3.675381 5.306316 4.658826 2.640115 4.573786 12 H 4.045438 5.938443 5.613998 2.441338 4.766346 13 H 4.599988 6.002808 4.923198 3.720053 5.560585 14 C 4.217022 4.573298 2.637478 4.658732 5.304816 15 H 4.918143 5.560905 3.717540 4.925222 6.002657 16 H 4.875604 4.763597 2.435553 5.613411 5.935622 17 O 3.971425 4.187423 3.902979 4.712235 4.582582 18 S 3.560854 4.426636 4.640641 3.811546 4.025069 19 O 3.549239 4.596927 5.473585 3.686222 3.626002 11 12 13 14 15 11 C 0.000000 12 H 1.079560 0.000000 13 H 1.079999 1.799967 0.000000 14 C 2.941419 4.020856 2.698267 0.000000 15 H 2.699478 3.721475 2.080036 1.080090 0.000000 16 H 4.021640 5.101083 3.721515 1.080356 1.801061 17 O 4.630712 5.220815 5.016829 4.225537 4.782884 18 S 4.175459 4.499360 4.762346 4.693719 5.115230 19 O 4.850612 4.934273 5.626790 5.798574 6.248087 16 17 18 19 16 H 0.000000 17 O 4.561659 0.000000 18 S 5.291319 1.406658 0.000000 19 O 6.452090 2.623714 1.407729 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2798226 0.6961383 0.6804586 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8127608517 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000449 0.000071 0.000503 Rot= 1.000000 -0.000051 -0.000024 0.000007 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) = -0.131929809521E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 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=1.46D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=4.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.57D-07 Max=8.42D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.00D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.41D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.75D-09 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072009 0.000020758 0.000069825 2 6 0.000022577 0.000018810 0.000023692 3 6 0.000059325 0.000016716 0.000065696 4 6 0.000097705 0.000012740 0.000118734 5 6 0.000169365 0.000003793 0.000184116 6 6 0.000153210 -0.000006909 0.000161496 7 1 0.000004013 0.000003425 0.000003687 8 1 -0.000005542 0.000008580 -0.000001007 9 1 0.000022249 -0.000005416 0.000018959 10 1 0.000019456 -0.000002207 0.000015222 11 6 0.000074801 0.000013527 0.000091792 12 1 0.000009951 -0.000000562 0.000009678 13 1 -0.000002919 0.000001041 0.000006664 14 6 0.000061735 0.000021264 0.000063655 15 1 0.000006839 -0.000000191 0.000009262 16 1 0.000002384 0.000003920 0.000002934 17 8 -0.000373439 -0.000076569 -0.000288430 18 16 -0.000489639 -0.000053624 -0.000487931 19 8 0.000095919 0.000020906 -0.000068043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489639 RMS 0.000125941 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.022923999 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 13.03764 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.186916 -1.649339 1.445097 2 6 0 1.199443 -1.655403 0.557145 3 6 0 1.846453 -0.414372 0.095763 4 6 0 1.317659 0.868018 0.633085 5 6 0 0.216167 0.783885 1.607855 6 6 0 -0.314843 -0.393487 1.990255 7 1 0 -0.289418 -2.568046 1.783947 8 1 0 1.581659 -2.585972 0.135526 9 1 0 -0.148716 1.729039 2.011049 10 1 0 -1.131554 -0.450766 2.709754 11 6 0 1.798255 2.065979 0.260007 12 1 0 1.424500 3.002402 0.645862 13 1 0 2.602493 2.194375 -0.449284 14 6 0 2.868795 -0.471082 -0.774033 15 1 0 3.387249 0.399203 -1.148728 16 1 0 3.256179 -1.396893 -1.173984 17 8 0 -1.223459 -0.751105 -1.890125 18 16 0 -1.743322 0.366493 -1.212460 19 8 0 -2.806228 0.647708 -0.333500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346739 0.000000 3 C 2.469799 1.473652 0.000000 4 C 2.876635 2.527329 1.487569 0.000000 5 C 2.438837 2.832128 2.525881 1.473275 0.000000 6 C 1.458123 2.437067 2.874149 2.469487 1.346999 7 H 1.088915 2.134167 3.471343 3.964052 3.394417 8 H 2.130156 1.090784 2.188045 3.499615 3.922787 9 H 3.441858 3.922476 3.499033 2.188698 1.090422 10 H 2.185017 3.393880 3.962676 3.471367 2.134221 11 C 4.219531 3.780946 2.486251 1.343604 2.442020 12 H 4.879456 4.664082 3.486402 2.137095 2.703205 13 H 4.919129 4.219270 2.770241 2.140454 3.451934 14 C 3.674956 2.441595 1.343482 2.485798 3.779519 15 H 4.600716 3.452232 2.141195 2.770893 4.219300 16 H 4.042733 2.700703 2.136570 3.486141 4.662198 17 O 3.730909 3.560525 3.671716 3.930067 4.082227 18 S 3.853830 3.984900 3.899703 3.609317 3.459479 19 O 4.171180 4.705632 4.791630 4.241375 3.594757 6 7 8 9 10 6 C 0.000000 7 H 2.184471 0.000000 8 H 3.441471 2.493700 0.000000 9 H 2.129119 4.305381 5.013093 0.000000 10 H 1.089944 2.459509 4.306655 2.491126 0.000000 11 C 3.675311 5.306125 4.658654 2.640147 4.573735 12 H 4.045339 5.938235 5.613827 2.441353 4.766281 13 H 4.599916 6.002593 4.922989 3.720071 5.560521 14 C 4.216972 4.573273 2.637570 4.658604 5.304713 15 H 4.918034 5.560848 3.717625 4.925009 6.002493 16 H 4.875594 4.763634 2.435722 5.613305 5.935552 17 O 4.001352 4.203869 3.916463 4.746087 4.610589 18 S 3.588245 4.438898 4.646463 3.845817 4.052892 19 O 3.562432 4.599891 5.470852 3.705206 3.643154 11 12 13 14 15 11 C 0.000000 12 H 1.079566 0.000000 13 H 1.079989 1.799977 0.000000 14 C 2.941424 4.020843 2.698340 0.000000 15 H 2.699552 3.721502 2.080315 1.080087 0.000000 16 H 4.021611 5.101047 3.721519 1.080349 1.801049 17 O 4.657229 5.247068 5.038827 4.250954 4.809522 18 S 4.195138 4.520672 4.775950 4.708011 5.131072 19 O 4.854380 4.939918 5.626708 5.801003 6.251841 16 17 18 19 16 H 0.000000 17 O 4.582254 0.000000 18 S 5.301511 1.406596 0.000000 19 O 6.452874 2.623912 1.407629 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2755144 0.6915036 0.6756510 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4444539998 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000446 0.000084 0.000502 Rot= 1.000000 -0.000055 -0.000023 0.000008 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) = -0.132556129339E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 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=1.46D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.37D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.54D-07 Max=8.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.37D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.93D-09 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060460 0.000023942 0.000058837 2 6 0.000014184 0.000020753 0.000015741 3 6 0.000053038 0.000017274 0.000059900 4 6 0.000090848 0.000013532 0.000111376 5 6 0.000158979 0.000004795 0.000171937 6 6 0.000141869 -0.000005798 0.000147230 7 1 0.000002957 0.000004175 0.000002648 8 1 -0.000006525 0.000009790 -0.000001140 9 1 0.000021706 -0.000006238 0.000017348 10 1 0.000018563 -0.000002254 0.000013537 11 6 0.000071127 0.000014655 0.000087204 12 1 0.000009710 -0.000000674 0.000009080 13 1 -0.000003174 0.000001112 0.000006805 14 6 0.000058229 0.000021506 0.000060407 15 1 0.000006383 -0.000000750 0.000009312 16 1 0.000002072 0.000004179 0.000002796 17 8 -0.000358300 -0.000072177 -0.000267505 18 16 -0.000437857 -0.000066170 -0.000435706 19 8 0.000095729 0.000018349 -0.000069805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437857 RMS 0.000115512 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.024622417 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 13.34084 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.190723 -1.648300 1.448803 2 6 0 1.200501 -1.653955 0.557735 3 6 0 1.850095 -0.413088 0.099610 4 6 0 1.323990 0.868948 0.640411 5 6 0 0.226736 0.784234 1.619887 6 6 0 -0.305639 -0.393096 2.000417 7 1 0 -0.287288 -2.566908 1.785586 8 1 0 1.578771 -2.584010 0.131470 9 1 0 -0.134335 1.728951 2.027469 10 1 0 -1.119542 -0.450859 2.723004 11 6 0 1.803065 2.067101 0.266005 12 1 0 1.431255 3.003272 0.654364 13 1 0 2.603893 2.195939 -0.447039 14 6 0 2.872714 -0.469617 -0.769871 15 1 0 3.393439 0.400552 -1.141664 16 1 0 3.258283 -1.395148 -1.172201 17 8 0 -1.241273 -0.755641 -1.904369 18 16 0 -1.752700 0.364416 -1.224452 19 8 0 -2.804838 0.649843 -0.334117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346731 0.000000 3 C 2.469734 1.473636 0.000000 4 C 2.876513 2.527276 1.487572 0.000000 5 C 2.438808 2.832163 2.525889 1.473267 0.000000 6 C 1.458146 2.437120 2.874136 2.469425 1.346971 7 H 1.088925 2.134154 3.471291 3.963930 3.394381 8 H 2.130164 1.090776 2.188043 3.499550 3.922811 9 H 3.441851 3.922494 3.498991 2.188663 1.090407 10 H 2.185005 3.393881 3.962622 3.471302 2.134195 11 C 4.219344 3.780800 2.486209 1.343601 2.442039 12 H 4.879259 4.663941 3.486358 2.137063 2.703189 13 H 4.918921 4.219096 2.770210 2.140469 3.451952 14 C 3.674899 2.441616 1.343481 2.485799 3.779455 15 H 4.600620 3.452236 2.141187 2.770885 4.219168 16 H 4.042731 2.700764 2.136571 3.486141 4.662160 17 O 3.753827 3.582064 3.699977 3.961788 4.116630 18 S 3.869653 3.996425 3.916349 3.632945 3.490656 19 O 4.175362 4.705914 4.794408 4.247933 3.609243 6 7 8 9 10 6 C 0.000000 7 H 2.184478 0.000000 8 H 3.441521 2.493706 0.000000 9 H 2.129122 4.305381 5.013101 0.000000 10 H 1.089912 2.459484 4.306655 2.491179 0.000000 11 C 3.675240 5.305915 4.658459 2.640193 4.573686 12 H 4.045241 5.938009 5.613635 2.441390 4.766220 13 H 4.599840 6.002354 4.922749 3.720103 5.560458 14 C 4.216904 4.573248 2.637680 4.658450 5.304587 15 H 4.917899 5.560788 3.717728 4.924757 6.002296 16 H 4.875567 4.763675 2.435921 5.613176 5.935458 17 O 4.031650 4.219779 3.929404 4.780989 4.638997 18 S 3.614913 4.449766 4.650854 3.880213 4.080193 19 O 3.575440 4.602030 5.467230 3.724667 3.660294 11 12 13 14 15 11 C 0.000000 12 H 1.079575 0.000000 13 H 1.079980 1.799987 0.000000 14 C 2.941450 4.020847 2.698458 0.000000 15 H 2.699667 3.721563 2.080697 1.080083 0.000000 16 H 4.021600 5.101026 3.721558 1.080343 1.801039 17 O 4.684697 5.274366 5.061712 4.277123 4.837257 18 S 4.214743 4.542144 4.789441 4.721939 5.146932 19 O 4.858141 4.945726 5.626503 5.803246 6.255631 16 17 18 19 16 H 0.000000 17 O 4.603373 0.000000 18 S 5.311191 1.406546 0.000000 19 O 6.453357 2.624083 1.407537 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2714015 0.6869531 0.6709199 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.0823918766 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000442 0.000097 0.000499 Rot= 1.000000 -0.000060 -0.000022 0.000010 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) = -0.133134416704E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9996 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=1.46D-02 Max=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=8.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=8.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.94D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.34D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049848 0.000026767 0.000048764 2 6 0.000007315 0.000022473 0.000008857 3 6 0.000047381 0.000017544 0.000054465 4 6 0.000084202 0.000014009 0.000103992 5 6 0.000148195 0.000005443 0.000159426 6 6 0.000130534 -0.000004873 0.000132774 7 1 0.000002052 0.000004932 0.000001717 8 1 -0.000007272 0.000010938 -0.000001127 9 1 0.000021029 -0.000007082 0.000015651 10 1 0.000017569 -0.000002311 0.000011844 11 6 0.000067719 0.000015594 0.000082753 12 1 0.000009448 -0.000000807 0.000008472 13 1 -0.000003290 0.000001182 0.000006931 14 6 0.000054922 0.000021597 0.000057156 15 1 0.000005846 -0.000001358 0.000009316 16 1 0.000001819 0.000004425 0.000002681 17 8 -0.000344378 -0.000065873 -0.000246231 18 16 -0.000386831 -0.000078715 -0.000386759 19 8 0.000093893 0.000016118 -0.000070682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386831 RMS 0.000105563 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.026548346 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 13.64404 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194119 -1.647057 1.452062 2 6 0 1.201155 -1.652294 0.557904 3 6 0 1.853664 -0.411649 0.103380 4 6 0 1.330392 0.870018 0.647800 5 6 0 0.237405 0.784693 1.631972 6 6 0 -0.296548 -0.392567 2.010412 7 1 0 -0.285796 -2.565526 1.786544 8 1 0 1.575260 -2.581783 0.126777 9 1 0 -0.119629 1.728932 2.044157 10 1 0 -1.107601 -0.450836 2.736110 11 6 0 1.808033 2.068363 0.272194 12 1 0 1.438267 3.004270 0.663158 13 1 0 2.605421 2.197659 -0.444599 14 6 0 2.876719 -0.468037 -0.765593 15 1 0 3.399968 0.401970 -1.134203 16 1 0 3.260373 -1.393275 -1.170403 17 8 0 -1.259696 -0.760507 -1.918841 18 16 0 -1.761643 0.361987 -1.235964 19 8 0 -2.803245 0.652022 -0.334928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346725 0.000000 3 C 2.469668 1.473621 0.000000 4 C 2.876390 2.527220 1.487574 0.000000 5 C 2.438781 2.832197 2.525890 1.473260 0.000000 6 C 1.458169 2.437172 2.874117 2.469366 1.346947 7 H 1.088936 2.134144 3.471241 3.963806 3.394348 8 H 2.130174 1.090768 2.188044 3.499479 3.922835 9 H 3.441849 3.922513 3.498941 2.188632 1.090393 10 H 2.184995 3.393883 3.962561 3.471240 2.134173 11 C 4.219141 3.780637 2.486170 1.343597 2.442064 12 H 4.879049 4.663784 3.486317 2.137031 2.703181 13 H 4.918693 4.218900 2.770183 2.140483 3.451973 14 C 3.674836 2.441643 1.343479 2.485799 3.779369 15 H 4.600515 3.452246 2.141178 2.770874 4.219005 16 H 4.042727 2.700836 2.136573 3.486142 4.662101 17 O 3.776577 3.603518 3.728818 3.994348 4.151774 18 S 3.884167 4.006678 3.932277 3.656138 3.521354 19 O 4.178910 4.705555 4.796906 4.254437 3.623789 6 7 8 9 10 6 C 0.000000 7 H 2.184486 0.000000 8 H 3.441572 2.493716 0.000000 9 H 2.129131 4.305386 5.013109 0.000000 10 H 1.089880 2.459462 4.306658 2.491241 0.000000 11 C 3.675166 5.305686 4.658239 2.640255 4.573639 12 H 4.045142 5.937761 5.613418 2.441451 4.766165 13 H 4.599759 6.002089 4.922476 3.720149 5.560393 14 C 4.216815 4.573222 2.637810 4.658269 5.304435 15 H 4.917736 5.560723 3.717850 4.924465 6.002064 16 H 4.875520 4.763719 2.436151 5.613020 5.935338 17 O 4.062273 4.235145 3.941900 4.816888 4.667718 18 S 3.640716 4.459150 4.653792 3.914581 4.106803 19 O 3.588219 4.603348 5.462781 3.744539 3.677333 11 12 13 14 15 11 C 0.000000 12 H 1.079584 0.000000 13 H 1.079971 1.799998 0.000000 14 C 2.941499 4.020869 2.698625 0.000000 15 H 2.699828 3.721658 2.081191 1.080081 0.000000 16 H 4.021606 5.101021 3.721635 1.080337 1.801029 17 O 4.713184 5.302760 5.085594 4.304121 4.866156 18 S 4.234247 4.563743 4.802832 4.735462 5.162769 19 O 4.861945 4.951734 5.626250 5.805343 6.259490 16 17 18 19 16 H 0.000000 17 O 4.625103 0.000000 18 S 5.320328 1.406508 0.000000 19 O 6.453582 2.624226 1.407452 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2675047 0.6824854 0.6662694 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.7268307188 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000440 0.000110 0.000496 Rot= 1.000000 -0.000064 -0.000020 0.000011 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) = -0.133666731218E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 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=1.46D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=8.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=3.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.46D-07 Max=8.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.92D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.38D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040159 0.000029232 0.000039619 2 6 0.000001830 0.000023976 0.000002895 3 6 0.000042308 0.000017545 0.000049369 4 6 0.000077864 0.000014186 0.000096682 5 6 0.000137174 0.000005754 0.000146861 6 6 0.000119368 -0.000004075 0.000118372 7 1 0.000001287 0.000005695 0.000000882 8 1 -0.000007806 0.000012011 -0.000001011 9 1 0.000020248 -0.000007928 0.000013918 10 1 0.000016490 -0.000002371 0.000010188 11 6 0.000064564 0.000016335 0.000078467 12 1 0.000009185 -0.000000957 0.000007878 13 1 -0.000003277 0.000001256 0.000007010 14 6 0.000051793 0.000021556 0.000053928 15 1 0.000005250 -0.000002018 0.000009293 16 1 0.000001602 0.000004657 0.000002575 17 8 -0.000331415 -0.000057619 -0.000224310 18 16 -0.000337309 -0.000091358 -0.000341954 19 8 0.000090685 0.000014123 -0.000070662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341954 RMS 0.000096218 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.028857954 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 13.94724 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197092 -1.645604 1.454841 2 6 0 1.201425 -1.650410 0.557655 3 6 0 1.857170 -0.410051 0.107071 4 6 0 1.336869 0.871229 0.655241 5 6 0 0.248139 0.785263 1.644058 6 6 0 -0.287615 -0.391898 2.020175 7 1 0 -0.284950 -2.563890 1.786794 8 1 0 1.571172 -2.579280 0.121482 9 1 0 -0.104650 1.728978 2.061040 10 1 0 -1.095804 -0.450697 2.748973 11 6 0 1.813189 2.069767 0.278594 12 1 0 1.445558 3.005396 0.672257 13 1 0 2.607134 2.199538 -0.441912 14 6 0 2.880824 -0.466339 -0.761199 15 1 0 3.406840 0.403454 -1.126353 16 1 0 3.262468 -1.391272 -1.168585 17 8 0 -1.278771 -0.765703 -1.933520 18 16 0 -1.770116 0.359193 -1.246950 19 8 0 -2.801474 0.654253 -0.335938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346718 0.000000 3 C 2.469602 1.473607 0.000000 4 C 2.876265 2.527159 1.487576 0.000000 5 C 2.438755 2.832231 2.525884 1.473256 0.000000 6 C 1.458191 2.437223 2.874091 2.469308 1.346924 7 H 1.088948 2.134137 3.471192 3.963679 3.394316 8 H 2.130186 1.090761 2.188049 3.499402 3.922857 9 H 3.441850 3.922533 3.498883 2.188603 1.090382 10 H 2.184985 3.393884 3.962494 3.471182 2.134155 11 C 4.218923 3.780456 2.486132 1.343591 2.442094 12 H 4.878822 4.663611 3.486278 2.137000 2.703183 13 H 4.918444 4.218679 2.770160 2.140496 3.452000 14 C 3.674768 2.441676 1.343476 2.485797 3.779259 15 H 4.600401 3.452260 2.141168 2.770861 4.218809 16 H 4.042719 2.700918 2.136575 3.486141 4.662022 17 O 3.799130 3.624918 3.758275 4.027754 4.187603 18 S 3.897280 4.015614 3.947444 3.678840 3.551453 19 O 4.181822 4.704592 4.799163 4.260915 3.638364 6 7 8 9 10 6 C 0.000000 7 H 2.184496 0.000000 8 H 3.441623 2.493731 0.000000 9 H 2.129146 4.305396 5.013119 0.000000 10 H 1.089851 2.459442 4.306662 2.491310 0.000000 11 C 3.675089 5.305434 4.657993 2.640333 4.573593 12 H 4.045044 5.937491 5.613175 2.441538 4.766115 13 H 4.599672 6.001794 4.922168 3.720211 5.560328 14 C 4.216704 4.573196 2.637961 4.658058 5.304256 15 H 4.917542 5.560654 3.717993 4.924130 6.001794 16 H 4.875451 4.763767 2.436415 5.612836 5.935190 17 O 4.093144 4.249929 3.954020 4.853710 4.696643 18 S 3.665522 4.466960 4.655259 3.948782 4.132556 19 O 3.600721 4.603839 5.457565 3.764757 3.694172 11 12 13 14 15 11 C 0.000000 12 H 1.079594 0.000000 13 H 1.079962 1.800010 0.000000 14 C 2.941572 4.020911 2.698843 0.000000 15 H 2.700036 3.721790 2.081804 1.080079 0.000000 16 H 4.021632 5.101034 3.721751 1.080332 1.801019 17 O 4.742737 5.332282 5.110558 4.331996 4.896264 18 S 4.253636 4.585445 4.816147 4.748547 5.178550 19 O 4.865845 4.957985 5.626027 5.807331 6.263452 16 17 18 19 16 H 0.000000 17 O 4.647506 0.000000 18 S 5.328899 1.406482 0.000000 19 O 6.453593 2.624342 1.407374 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2638455 0.6781005 0.6617037 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.3781622312 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000437 0.000124 0.000491 Rot= 1.000000 -0.000068 -0.000018 0.000013 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) = -0.134155441612E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 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=1.46D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.12D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.71D-06 Max=3.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.41D-07 Max=8.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.90D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.42D-08 Max=4.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031357 0.000031345 0.000031382 2 6 -0.000002412 0.000025292 -0.000002262 3 6 0.000037786 0.000017289 0.000044617 4 6 0.000071872 0.000014082 0.000089530 5 6 0.000126118 0.000005721 0.000134494 6 6 0.000108535 -0.000003353 0.000104250 7 1 0.000000660 0.000006462 0.000000136 8 1 -0.000008144 0.000012995 -0.000000818 9 1 0.000019378 -0.000008768 0.000012189 10 1 0.000015344 -0.000002424 0.000008603 11 6 0.000061686 0.000016899 0.000074388 12 1 0.000008915 -0.000001127 0.000007297 13 1 -0.000003141 0.000001331 0.000007044 14 6 0.000048815 0.000021390 0.000050726 15 1 0.000004592 -0.000002718 0.000009245 16 1 0.000001424 0.000004876 0.000002479 17 8 -0.000319136 -0.000047465 -0.000201586 18 16 -0.000290115 -0.000104166 -0.000301881 19 8 0.000086465 0.000012340 -0.000069833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319136 RMS 0.000087595 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 17 Maximum DWI gradient std dev = 0.031805246 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 14.25043 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199630 -1.643934 1.457111 2 6 0 1.201328 -1.648297 0.556989 3 6 0 1.860629 -0.408291 0.110680 4 6 0 1.343424 0.872582 0.662724 5 6 0 0.258903 0.785942 1.656095 6 6 0 -0.278883 -0.391088 2.029641 7 1 0 -0.284762 -2.561992 1.786305 8 1 0 1.566554 -2.576490 0.115615 9 1 0 -0.089458 1.729082 2.078044 10 1 0 -1.084228 -0.450443 2.761495 11 6 0 1.818564 2.071313 0.285227 12 1 0 1.453154 3.006648 0.681677 13 1 0 2.609095 2.201578 -0.438921 14 6 0 2.885039 -0.464521 -0.756693 15 1 0 3.414059 0.405003 -1.118124 16 1 0 3.264585 -1.389134 -1.166745 17 8 0 -1.298519 -0.771226 -1.948364 18 16 0 -1.778091 0.356023 -1.257373 19 8 0 -2.799550 0.656542 -0.337149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346713 0.000000 3 C 2.469535 1.473596 0.000000 4 C 2.876137 2.527093 1.487578 0.000000 5 C 2.438729 2.832263 2.525870 1.473254 0.000000 6 C 1.458214 2.437273 2.874060 2.469252 1.346904 7 H 1.088960 2.134131 3.471145 3.963549 3.394287 8 H 2.130201 1.090754 2.188057 3.499316 3.922879 9 H 3.441855 3.922553 3.498817 2.188578 1.090372 10 H 2.184977 3.393886 3.962420 3.471127 2.134141 11 C 4.218686 3.780255 2.486095 1.343584 2.442130 12 H 4.878579 4.663419 3.486242 2.136970 2.703195 13 H 4.918172 4.218433 2.770140 2.140508 3.452031 14 C 3.674692 2.441715 1.343471 2.485793 3.779126 15 H 4.600275 3.452278 2.141157 2.770845 4.218579 16 H 4.042708 2.701010 2.136577 3.486141 4.661920 17 O 3.821431 3.646270 3.788351 4.061988 4.224033 18 S 3.908917 4.023200 3.961821 3.701008 3.580848 19 O 4.184094 4.703061 4.801217 4.267394 3.652930 6 7 8 9 10 6 C 0.000000 7 H 2.184506 0.000000 8 H 3.441674 2.493749 0.000000 9 H 2.129166 4.305412 5.013129 0.000000 10 H 1.089822 2.459426 4.306669 2.491386 0.000000 11 C 3.675008 5.305160 4.657719 2.640428 4.573549 12 H 4.044944 5.937197 5.612907 2.441653 4.766071 13 H 4.599580 6.001469 4.921822 3.720289 5.560262 14 C 4.216569 4.573167 2.638132 4.657818 5.304048 15 H 4.917318 5.560579 3.718157 4.923750 6.001484 16 H 4.875361 4.763818 2.436713 5.612623 5.935013 17 O 4.124159 4.264071 3.965809 4.891352 4.725631 18 S 3.689209 4.473121 4.655253 3.982685 4.157299 19 O 3.612891 4.603495 5.451638 3.785247 3.710706 11 12 13 14 15 11 C 0.000000 12 H 1.079606 0.000000 13 H 1.079953 1.800022 0.000000 14 C 2.941670 4.020973 2.699112 0.000000 15 H 2.700294 3.721961 2.082538 1.080077 0.000000 16 H 4.021678 5.101063 3.721909 1.080327 1.801009 17 O 4.773380 5.362943 5.136675 4.360769 4.927597 18 S 4.272909 4.607242 4.829424 4.761171 5.194248 19 O 4.869897 4.964524 5.625916 5.809247 6.267546 16 17 18 19 16 H 0.000000 17 O 4.670617 0.000000 18 S 5.336887 1.406466 0.000000 19 O 6.453430 2.624429 1.407304 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604459 0.6737989 0.6572270 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0368833058 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\mpg15\Desktop\Transition States\Excercise 3\funky_endo_ts_irc.chk" B after Tr= 0.000434 0.000137 0.000485 Rot= 1.000000 -0.000072 -0.000015 0.000014 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) = -0.134603144828E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 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=1.46D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=9.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=3.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.35D-07 Max=8.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.46D-08 Max=5.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023432 0.000033106 0.000024051 2 6 -0.000005538 0.000026430 -0.000006721 3 6 0.000033761 0.000016802 0.000040190 4 6 0.000066285 0.000013722 0.000082610 5 6 0.000115158 0.000005356 0.000122526 6 6 0.000098168 -0.000002655 0.000090602 7 1 0.000000168 0.000007232 -0.000000526 8 1 -0.000008306 0.000013878 -0.000000580 9 1 0.000018440 -0.000009586 0.000010501 10 1 0.000014149 -0.000002465 0.000007122 11 6 0.000059076 0.000017276 0.000070546 12 1 0.000008650 -0.000001317 0.000006744 13 1 -0.000002886 0.000001410 0.000007019 14 6 0.000045977 0.000021112 0.000047577 15 1 0.000003886 -0.000003453 0.000009180 16 1 0.000001271 0.000005084 0.000002386 17 8 -0.000307216 -0.000035645 -0.000178068 18 16 -0.000246070 -0.000116999 -0.000266837 19 8 0.000081595 0.000010713 -0.000068322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307216 RMS 0.000079788 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 27 Maximum DWI gradient std dev = 0.035696561 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 14.55362 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001412 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.006441 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01990 -14.55362 2 -0.01986 -14.25043 3 -0.01981 -13.94724 4 -0.01975 -13.64404 5 -0.01970 -13.34084 6 -0.01963 -13.03764 7 -0.01957 -12.73443 8 -0.01949 -12.43122 9 -0.01942 -12.12801 10 -0.01933 -11.82480 11 -0.01924 -11.52159 12 -0.01915 -11.21838 13 -0.01905 -10.91518 14 -0.01894 -10.61197 15 -0.01883 -10.30877 16 -0.01871 -10.00557 17 -0.01858 -9.70236 18 -0.01844 -9.39916 19 -0.01829 -9.09595 20 -0.01812 -8.79274 21 -0.01795 -8.48952 22 -0.01775 -8.18631 23 -0.01755 -7.88309 24 -0.01732 -7.57987 25 -0.01707 -7.27665 26 -0.01680 -6.97344 27 -0.01650 -6.67023 28 -0.01618 -6.36702 29 -0.01582 -6.06382 30 -0.01544 -5.76063 31 -0.01501 -5.45744 32 -0.01455 -5.15425 33 -0.01405 -4.85105 34 -0.01349 -4.54785 35 -0.01289 -4.24465 36 -0.01222 -3.94143 37 -0.01150 -3.63822 38 -0.01071 -3.33499 39 -0.00985 -3.03177 40 -0.00892 -2.72854 41 -0.00791 -2.42532 42 -0.00683 -2.12211 43 -0.00569 -1.81890 44 -0.00451 -1.51571 45 -0.00330 -1.21253 46 -0.00214 -0.90937 47 -0.00109 -0.60623 48 -0.00031 -0.30312 49 0.00000 0.00000 50 -0.00040 0.30318 51 -0.00176 0.60633 52 -0.00421 0.90952 53 -0.00770 1.21272 54 -0.01201 1.51591 55 -0.01677 1.81909 56 -0.02154 2.12221 57 -0.02595 2.42515 58 -0.02968 2.72772 59 -0.03264 3.02982 60 -0.03489 3.33184 61 -0.03653 3.63358 62 -0.03769 3.93477 63 -0.03853 4.23638 64 -0.03913 4.53844 65 -0.03957 4.84030 66 -0.03989 5.14198 67 -0.04011 5.44387 68 -0.04028 5.74617 69 -0.04040 6.04886 70 -0.04048 6.35149 71 -0.04052 6.65046 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199630 -1.643934 1.457111 2 6 0 1.201328 -1.648297 0.556989 3 6 0 1.860629 -0.408291 0.110680 4 6 0 1.343424 0.872582 0.662724 5 6 0 0.258903 0.785942 1.656095 6 6 0 -0.278883 -0.391088 2.029641 7 1 0 -0.284762 -2.561992 1.786305 8 1 0 1.566554 -2.576490 0.115615 9 1 0 -0.089458 1.729082 2.078044 10 1 0 -1.084228 -0.450443 2.761495 11 6 0 1.818564 2.071313 0.285227 12 1 0 1.453154 3.006648 0.681677 13 1 0 2.609095 2.201578 -0.438921 14 6 0 2.885039 -0.464521 -0.756693 15 1 0 3.414059 0.405003 -1.118124 16 1 0 3.264585 -1.389134 -1.166745 17 8 0 -1.298519 -0.771226 -1.948364 18 16 0 -1.778091 0.356023 -1.257373 19 8 0 -2.799550 0.656542 -0.337149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346713 0.000000 3 C 2.469535 1.473596 0.000000 4 C 2.876137 2.527093 1.487578 0.000000 5 C 2.438729 2.832263 2.525870 1.473254 0.000000 6 C 1.458214 2.437273 2.874060 2.469252 1.346904 7 H 1.088960 2.134131 3.471145 3.963549 3.394287 8 H 2.130201 1.090754 2.188057 3.499316 3.922879 9 H 3.441855 3.922553 3.498817 2.188578 1.090372 10 H 2.184977 3.393886 3.962420 3.471127 2.134141 11 C 4.218686 3.780255 2.486095 1.343584 2.442130 12 H 4.878579 4.663419 3.486242 2.136970 2.703195 13 H 4.918172 4.218433 2.770140 2.140508 3.452031 14 C 3.674692 2.441715 1.343471 2.485793 3.779126 15 H 4.600275 3.452278 2.141157 2.770845 4.218579 16 H 4.042708 2.701010 2.136577 3.486141 4.661920 17 O 3.821431 3.646270 3.788351 4.061988 4.224033 18 S 3.908917 4.023200 3.961821 3.701008 3.580848 19 O 4.184094 4.703061 4.801217 4.267394 3.652930 6 7 8 9 10 6 C 0.000000 7 H 2.184506 0.000000 8 H 3.441674 2.493749 0.000000 9 H 2.129166 4.305412 5.013129 0.000000 10 H 1.089822 2.459426 4.306669 2.491386 0.000000 11 C 3.675008 5.305160 4.657719 2.640428 4.573549 12 H 4.044944 5.937197 5.612907 2.441653 4.766071 13 H 4.599580 6.001469 4.921822 3.720289 5.560262 14 C 4.216569 4.573167 2.638132 4.657818 5.304048 15 H 4.917318 5.560579 3.718157 4.923750 6.001484 16 H 4.875361 4.763818 2.436713 5.612623 5.935013 17 O 4.124159 4.264071 3.965809 4.891352 4.725631 18 S 3.689209 4.473121 4.655253 3.982685 4.157299 19 O 3.612891 4.603495 5.451638 3.785247 3.710706 11 12 13 14 15 11 C 0.000000 12 H 1.079606 0.000000 13 H 1.079953 1.800022 0.000000 14 C 2.941670 4.020973 2.699112 0.000000 15 H 2.700294 3.721961 2.082538 1.080077 0.000000 16 H 4.021678 5.101063 3.721909 1.080327 1.801009 17 O 4.773380 5.362943 5.136675 4.360769 4.927597 18 S 4.272909 4.607242 4.829424 4.761171 5.194248 19 O 4.869897 4.964524 5.625916 5.809247 6.267546 16 17 18 19 16 H 0.000000 17 O 4.670617 0.000000 18 S 5.336887 1.406466 0.000000 19 O 6.453430 2.624429 1.407304 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604459 0.6737989 0.6572270 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 Alpha occ. eigenvalues -- -0.90318 -0.83660 -0.76762 -0.73715 -0.72025 Alpha occ. eigenvalues -- -0.62863 -0.60611 -0.59248 -0.56129 -0.54565 Alpha occ. eigenvalues -- -0.54187 -0.52769 -0.52470 -0.50760 -0.49317 Alpha occ. eigenvalues -- -0.48729 -0.44878 -0.44159 -0.44084 -0.42703 Alpha occ. eigenvalues -- -0.40069 -0.39917 -0.35310 -0.32000 Alpha virt. eigenvalues -- -0.02935 -0.01482 0.01537 0.03740 0.03806 Alpha virt. eigenvalues -- 0.09356 0.11128 0.13932 0.14223 0.15312 Alpha virt. eigenvalues -- 0.16726 0.18847 0.19631 0.19862 0.21132 Alpha virt. eigenvalues -- 0.21418 0.21685 0.21928 0.22221 0.22447 Alpha virt. eigenvalues -- 0.22651 0.22769 0.23795 0.30413 0.31210 Alpha virt. eigenvalues -- 0.31546 0.32683 0.35317 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 1 1 C 1S 0.00549 -0.00134 0.32952 0.37061 0.16978 2 1PX -0.00053 -0.00077 0.06144 0.00039 0.09577 3 1PY 0.00246 0.00022 0.09917 0.06867 -0.05839 4 1PZ -0.00161 0.00124 -0.04476 0.00683 -0.09175 5 2 C 1S 0.00432 -0.00316 0.34693 0.14235 0.37607 6 1PX -0.00187 0.00047 -0.03544 -0.13770 0.02858 7 1PY 0.00173 -0.00090 0.10378 -0.04095 0.02275 8 1PZ 0.00027 0.00070 0.04349 0.11848 -0.02100 9 3 C 1S 0.00371 -0.00372 0.39342 -0.29420 0.30983 10 1PX -0.00212 0.00080 -0.04965 -0.11772 0.07132 11 1PY 0.00019 0.00026 0.01424 -0.10820 -0.17643 12 1PZ 0.00053 0.00062 0.04399 0.09256 -0.07554 13 4 C 1S 0.00467 -0.00118 0.39663 -0.30006 -0.30263 14 1PX -0.00232 -0.00078 -0.01889 -0.12520 0.07427 15 1PY -0.00134 0.00104 -0.06326 -0.08144 -0.17598 16 1PZ -0.00016 0.00120 0.01036 0.10983 -0.07627 17 5 C 1S 0.00661 0.00261 0.35035 0.13973 -0.37426 18 1PX -0.00165 -0.00188 0.04184 -0.10037 -0.02524 19 1PY -0.00223 0.00015 -0.09907 -0.14046 -0.01924 20 1PZ -0.00249 -0.00013 -0.05020 0.07800 0.02462 21 6 C 1S 0.00692 0.00204 0.33218 0.37223 -0.17147 22 1PX -0.00008 -0.00101 0.09143 0.03972 -0.01562 23 1PY 0.00087 0.00148 0.01934 -0.03683 -0.14314 24 1PZ -0.00360 -0.00036 -0.08296 -0.04132 0.00105 25 7 H 1S 0.00171 -0.00041 0.09620 0.14185 0.06755 26 8 H 1S 0.00115 -0.00126 0.10790 0.03353 0.17292 27 9 H 1S 0.00236 0.00181 0.10931 0.03236 -0.17231 28 10 H 1S 0.00246 0.00134 0.09713 0.14261 -0.06860 29 11 C 1S 0.00131 -0.00046 0.19301 -0.33704 -0.30734 30 1PX -0.00081 -0.00015 -0.03603 0.01257 0.06909 31 1PY -0.00094 0.00051 -0.09953 0.10738 0.06290 32 1PZ 0.00014 0.00029 0.02733 -0.00635 -0.05984 33 12 H 1S 0.00052 0.00011 0.06422 -0.11509 -0.13994 34 13 H 1S 0.00036 -0.00038 0.06955 -0.15050 -0.09074 35 14 C 1S 0.00083 -0.00205 0.19072 -0.33070 0.31364 36 1PX -0.00077 0.00105 -0.08191 0.07378 -0.07968 37 1PY 0.00006 -0.00002 0.00966 -0.04139 -0.04787 38 1PZ 0.00038 -0.00049 0.06992 -0.06491 0.06298 39 15 H 1S 0.00026 -0.00070 0.06894 -0.14853 0.09364 40 16 H 1S 0.00025 -0.00074 0.06317 -0.11203 0.14172 41 17 O 1S 0.45338 -0.58243 -0.00982 -0.00076 -0.00178 42 1PX -0.10942 0.04764 0.00381 0.00064 -0.00008 43 1PY 0.19112 -0.15291 -0.00329 -0.00102 -0.00083 44 1PZ 0.14007 -0.07891 -0.00004 0.00078 -0.00017 45 18 S 1S 0.63433 0.00402 -0.00596 -0.00252 -0.00069 46 1PX -0.10947 -0.28316 0.00756 0.00229 -0.00481 47 1PY -0.17146 0.26786 0.00273 -0.00185 -0.00056 48 1PZ 0.04491 0.30374 0.00668 0.00211 -0.00137 49 1D 0 0.00125 0.01811 0.00015 0.00008 -0.00011 50 1D+1 -0.08021 -0.03571 0.00150 0.00074 -0.00067 51 1D-1 0.06866 -0.02890 -0.00139 -0.00046 -0.00007 52 1D+2 -0.00214 0.05792 0.00027 -0.00029 0.00042 53 1D-2 -0.05614 0.01298 0.00090 0.00027 -0.00020 54 19 O 1S 0.44612 0.58783 -0.00630 -0.00504 0.00595 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0.99895 9 3 C 1S 1.09009 10 1PX 0.95822 11 1PY 0.94815 12 1PZ 0.95770 13 4 C 1S 1.09018 14 1PX 0.94946 15 1PY 0.95186 16 1PZ 0.94756 17 5 C 1S 1.11421 18 1PX 1.00764 19 1PY 1.05426 20 1PZ 1.01906 21 6 C 1S 1.10906 22 1PX 1.02451 23 1PY 0.97111 24 1PZ 1.01749 25 7 H 1S 0.84865 26 8 H 1S 0.84634 27 9 H 1S 0.84424 28 10 H 1S 0.84924 29 11 C 1S 1.12377 30 1PX 1.09462 31 1PY 1.06263 32 1PZ 1.09397 33 12 H 1S 0.84238 34 13 H 1S 0.84090 35 14 C 1S 1.12461 36 1PX 1.03761 37 1PY 1.15296 38 1PZ 1.03422 39 15 H 1S 0.84301 40 16 H 1S 0.84178 41 17 O 1S 1.86942 42 1PX 1.57192 43 1PY 1.59314 44 1PZ 1.53415 45 18 S 1S 1.90101 46 1PX 0.79688 47 1PY 0.85340 48 1PZ 0.76957 49 1D 0 0.06590 50 1D+1 0.14437 51 1D-1 0.13700 52 1D+2 0.06525 53 1D-2 0.12206 54 19 O 1S 1.86953 55 1PX 1.55153 56 1PY 1.62405 57 1PZ 1.53168 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.157365 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150292 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.954154 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.939051 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.195166 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122171 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 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0.000000 16 H 0.000000 0.000000 0.000000 0.841785 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.568624 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.855458 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 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.576789 Mulliken charges: 1 1 C -0.157365 2 C -0.150292 3 C 0.045846 4 C 0.060949 5 C -0.195166 6 C -0.122171 7 H 0.151347 8 H 0.153656 9 H 0.155764 10 H 0.150763 11 C -0.374986 12 H 0.157621 13 H 0.159098 14 C -0.349395 15 H 0.156987 16 H 0.158215 17 O -0.568624 18 S 1.144542 19 O -0.576789 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006018 2 C 0.003364 3 C 0.045846 4 C 0.060949 5 C -0.039402 6 C 0.028592 11 C -0.058267 14 C -0.034193 17 O -0.568624 18 S 1.144542 19 O -0.576789 APT charges: 1 1 C -0.157365 2 C -0.150292 3 C 0.045846 4 C 0.060949 5 C -0.195166 6 C -0.122171 7 H 0.151347 8 H 0.153656 9 H 0.155764 10 H 0.150763 11 C -0.374986 12 H 0.157621 13 H 0.159098 14 C -0.349395 15 H 0.156987 16 H 0.158215 17 O -0.568624 18 S 1.144542 19 O -0.576789 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006018 2 C 0.003364 3 C 0.045846 4 C 0.060949 5 C -0.039402 6 C 0.028592 11 C -0.058267 14 C -0.034193 17 O -0.568624 18 S 1.144542 19 O -0.576789 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0532 Y= 0.8426 Z= -0.3460 Tot= 1.3924 N-N= 3.270368833058D+02 E-N=-5.827057918669D+02 KE=-3.416341123043D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188839 -0.899454 2 O -1.119734 -0.875587 3 O -1.090491 -1.103850 4 O -1.013456 -1.021474 5 O -0.990741 -1.004165 6 O -0.903178 -0.910128 7 O -0.836600 -0.853448 8 O -0.767620 -0.773436 9 O -0.737152 -0.586228 10 O -0.720254 -0.732817 11 O -0.628630 -0.625178 12 O -0.606107 -0.578032 13 O -0.592475 -0.609938 14 O -0.561293 -0.382104 15 O -0.545649 -0.372391 16 O -0.541874 -0.361595 17 O -0.527694 -0.528167 18 O -0.524696 -0.497967 19 O -0.507598 -0.526200 20 O -0.493171 -0.492385 21 O -0.487288 -0.488950 22 O -0.448781 -0.444169 23 O -0.441591 -0.269022 24 O -0.440837 -0.265278 25 O -0.427028 -0.440969 26 O -0.400694 -0.421783 27 O -0.399169 -0.416795 28 O -0.353095 -0.240858 29 O -0.320005 -0.359341 30 V -0.029354 -0.311690 31 V -0.014825 -0.116573 32 V 0.015372 -0.078970 33 V 0.037404 -0.274232 34 V 0.038055 -0.270522 35 V 0.093558 -0.238308 36 V 0.111281 -0.001420 37 V 0.139323 -0.218830 38 V 0.142234 -0.214370 39 V 0.153120 -0.230537 40 V 0.167256 -0.199471 41 V 0.188473 -0.202567 42 V 0.196309 -0.206989 43 V 0.198619 -0.221781 44 V 0.211316 -0.207370 45 V 0.214184 -0.223413 46 V 0.216849 -0.235455 47 V 0.219284 -0.235836 48 V 0.222206 -0.249779 49 V 0.224469 -0.210622 50 V 0.226506 -0.222578 51 V 0.227689 -0.233069 52 V 0.237954 -0.238592 53 V 0.304133 -0.042811 54 V 0.312101 -0.115232 55 V 0.315457 -0.086390 56 V 0.326832 -0.092780 57 V 0.353170 -0.038632 Total kinetic energy from orbitals=-3.416341123043D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.873 -4.316 93.100 -49.893 11.141 61.119 This type of calculation cannot be archived. THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 3 minutes 44.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 15:10:22 2018.