Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11012. 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 13-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experi ment\Tutorial\Method 3\Alternative Path\exo\TS_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=200,calcall) pm6 geom=connectivity integral=g rid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,26=1,38=1,42=200,44=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=10,22=1,26=1,42=200,44=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=10,22=1,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -1.61993 0.12279 -0.43763 O -0.79464 -0.81535 -1.21492 O -1.8835 1.51097 -0.63223 C 0.39447 -2.0557 0.57755 C 0.90392 -1.39168 -0.53583 C 1.4198 -0.00395 -0.38992 C 0.776 0.80061 0.68213 C -0.27021 0.09761 1.45666 C -0.21717 -1.2826 1.5857 H 0.3307 -3.13801 0.60083 H 1.19618 -1.94126 -1.4327 H -0.82096 0.69942 2.18024 H -0.7474 -1.78345 2.39627 C 2.4055 0.44606 -1.17824 H 2.82519 1.43969 -1.09869 H 2.86145 -0.14502 -1.95957 C 1.11648 2.06843 0.9578 H 1.87946 2.6135 0.42273 H 0.6466 2.65295 1.73499 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 200 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 16 0 -1.619930 0.122791 -0.437631 2 8 0 -0.794637 -0.815352 -1.214916 3 8 0 -1.883500 1.510966 -0.632226 4 6 0 0.394471 -2.055702 0.577553 5 6 0 0.903916 -1.391682 -0.535829 6 6 0 1.419801 -0.003954 -0.389921 7 6 0 0.775999 0.800610 0.682126 8 6 0 -0.270205 0.097612 1.456661 9 6 0 -0.217168 -1.282604 1.585702 10 1 0 0.330700 -3.138014 0.600832 11 1 0 1.196179 -1.941264 -1.432703 12 1 0 -0.820962 0.699419 2.180236 13 1 0 -0.747399 -1.783454 2.396273 14 6 0 2.405498 0.446060 -1.178238 15 1 0 2.825187 1.439693 -1.098685 16 1 0 2.861451 -0.145021 -1.959567 17 6 0 1.116484 2.068430 0.957801 18 1 0 1.879459 2.613501 0.422725 19 1 0 0.646596 2.652945 1.734992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.471527 0.000000 3 O 1.426312 2.633801 0.000000 4 C 3.135959 2.483021 4.401572 0.000000 5 C 2.945008 1.917915 4.025462 1.392866 0.000000 6 C 3.042746 2.498543 3.642182 2.489373 1.487688 7 C 2.730159 2.945675 3.050420 2.883577 2.511159 8 C 2.326098 2.871560 2.993950 2.418964 2.750740 9 C 2.834917 2.897457 3.936991 1.410017 2.402004 10 H 3.939062 3.155643 5.294915 1.084439 2.161076 11 H 3.630559 2.297489 4.695006 2.167247 1.091715 12 H 2.797155 3.717833 3.114087 3.411241 3.837306 13 H 3.525066 3.739002 4.616897 2.164654 3.387853 14 C 4.105736 3.439967 4.452826 3.658667 2.458604 15 H 4.682979 4.266364 4.732272 4.575581 3.467676 16 H 4.740336 3.790888 5.197950 4.021650 2.722708 17 C 3.636028 4.085252 3.440764 4.204088 3.774717 18 H 4.380590 4.646471 4.060587 4.902103 4.232257 19 H 4.032259 4.775792 3.648181 4.855367 4.645627 6 7 8 9 10 6 C 0.000000 7 C 1.486973 0.000000 8 C 2.505255 1.479410 0.000000 9 C 2.866653 2.478429 1.387249 0.000000 10 H 3.462667 3.964550 3.400413 2.170870 0.000000 11 H 2.211464 3.488112 3.828279 3.397374 2.513271 12 H 3.481589 2.191999 1.090443 2.155563 4.306592 13 H 3.953006 3.454914 2.156153 1.090422 2.494141 14 C 1.339983 2.498385 3.771405 4.184020 4.507268 15 H 2.135784 2.789065 4.232307 4.885976 5.483268 16 H 2.135894 3.495979 4.640771 4.831244 4.681704 17 C 2.490609 1.341378 2.460872 3.660917 5.277494 18 H 2.778984 2.138104 3.466955 4.574712 5.959052 19 H 3.488870 2.134577 2.729051 4.031987 5.909426 11 12 13 14 15 11 H 0.000000 12 H 4.908706 0.000000 13 H 4.296912 2.493339 0.000000 14 C 2.688219 4.664074 5.261998 0.000000 15 H 3.767772 4.959207 5.946997 1.081561 0.000000 16 H 2.505435 5.604571 5.889109 1.080622 1.803816 17 C 4.668887 2.668752 4.514451 2.975954 2.746654 18 H 4.965417 3.747643 5.488942 2.745469 2.141708 19 H 5.607414 2.483593 4.697036 4.055982 3.774648 16 17 18 19 16 H 0.000000 17 C 4.056515 0.000000 18 H 3.774794 1.079602 0.000000 19 H 5.136532 1.080036 1.800986 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): 1.2955024 1.1016310 0.9364339 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 -3.061224054445 0.232041361583 -0.827002737261 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 O2 Shell 2 SP 6 bf 10 - 13 -1.501646305058 -1.540791981901 -2.295858514461 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 O3 Shell 3 SP 6 bf 14 - 17 -3.559299171290 2.855311936102 -1.194733994090 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 C4 Shell 4 SP 6 bf 18 - 21 0.745442157366 -3.884713790825 1.091416997227 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 22 - 25 1.708153687133 -2.629897844067 -1.012570064058 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 26 - 29 2.683035053197 -0.007471977129 -0.736843903461 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 C7 Shell 7 SP 6 bf 30 - 33 1.466425589393 1.512933639250 1.289031328121 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 C8 Shell 8 SP 6 bf 34 - 37 -0.510613449736 0.184459947283 2.752690358455 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 C9 Shell 9 SP 6 bf 38 - 41 -0.410388044827 -2.423770296944 2.996542508369 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 42 - 42 0.624932432145 -5.929987061161 1.135407931874 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 43 - 43 2.260450715909 -3.668457311630 -2.707416299764 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 H12 Shell 12 S 6 bf 44 - 44 -1.551393345506 1.321710362137 4.120048945058 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 45 - 45 -1.412379421993 -3.370239630599 4.528299709628 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 46 - 49 4.545732433204 0.842931238835 -2.226547139359 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 5.338829704189 2.720625485433 -2.076213756309 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 5.407358732672 -0.274049973517 -3.703044969040 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 2.109848991749 3.908766225045 1.809981579804 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 3.551662787987 4.938801138023 0.798834479524 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.221889358619 5.013339495608 3.278659722748 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 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5545485696 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) = 0.953540127807E-02 A.U. after 22 cycles NFock= 21 Conv=0.32D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.45D-04 Max=4.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=1.13D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.30D-05 Max=2.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.40D-06 Max=9.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.55D-06 Max=3.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.70D-07 Max=6.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.72D-07 Max=1.73D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=2.81D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=6.11D-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 -- -1.16841 -1.10719 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44348 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13874 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10719 -1.07131 -1.01435 -0.99006 1 1 S 1S 0.61124 0.09345 0.11895 -0.00070 -0.01374 2 1PX 0.10426 -0.14122 0.14536 -0.02204 -0.02976 3 1PY 0.13465 0.27098 -0.30290 0.02926 0.03420 4 1PZ -0.12865 -0.01759 -0.14968 0.05176 -0.03984 5 1D 0 -0.03979 -0.02147 0.01107 -0.00166 -0.00920 6 1D+1 -0.02006 0.00939 -0.03636 0.00885 -0.00191 7 1D-1 0.01504 -0.02116 0.04636 -0.00978 -0.00683 8 1D+2 -0.05949 -0.04307 0.01943 -0.00414 -0.00795 9 1D-2 -0.05838 -0.00225 -0.02863 0.00222 -0.00451 10 2 O 1S 0.37402 -0.27267 0.59731 -0.10084 0.01967 11 1PX -0.09393 -0.01975 -0.13302 0.02327 0.05900 12 1PY 0.16055 -0.01286 0.12032 -0.03725 -0.02315 13 1PZ 0.11541 -0.08209 0.09269 0.00980 0.00277 14 3 O 1S 0.47370 0.42960 -0.33878 0.05214 0.09465 15 1PX 0.07191 0.01589 -0.00631 -0.00253 -0.00487 16 1PY -0.25713 -0.15230 0.07581 -0.01189 -0.02036 17 1PZ 0.02070 0.02007 -0.03885 0.01027 -0.00906 18 4 C 1S 0.07804 -0.28543 -0.14942 0.33856 0.18680 19 1PX -0.00906 0.00757 -0.01284 -0.05064 0.06064 20 1PY 0.04381 -0.11363 -0.05611 0.06452 0.01344 21 1PZ -0.00471 0.01955 -0.00359 0.05450 -0.11476 22 5 C 1S 0.08534 -0.30690 -0.16303 0.07352 0.37937 23 1PX -0.02478 0.03350 -0.03789 -0.08471 0.03942 24 1PY 0.03188 -0.05141 -0.02829 -0.11764 0.01502 25 1PZ 0.02666 -0.07936 -0.05411 0.10505 0.00062 26 6 C 1S 0.09643 -0.29673 -0.24429 -0.34323 0.25808 27 1PX -0.03862 0.04826 -0.00091 -0.09985 0.08181 28 1PY -0.00441 0.03578 -0.00904 -0.13127 -0.13771 29 1PZ 0.01846 -0.03499 -0.02841 0.05446 -0.14812 30 7 C 1S 0.12207 -0.26234 -0.25374 -0.26370 -0.35630 31 1PX -0.03358 0.00492 -0.00988 -0.11116 0.06796 32 1PY -0.03009 0.07158 0.01764 -0.11335 -0.12601 33 1PZ -0.01254 0.01807 0.00648 0.07668 -0.13452 34 8 C 1S 0.13612 -0.25193 -0.18784 0.16744 -0.33901 35 1PX 0.00151 -0.06305 -0.05362 -0.03939 -0.04867 36 1PY -0.01139 0.07125 0.01115 -0.16973 -0.05827 37 1PZ -0.05513 0.04924 0.02276 0.03359 0.00313 38 9 C 1S 0.09750 -0.28306 -0.16291 0.39603 -0.11295 39 1PX 0.00429 -0.03996 -0.03123 0.01927 0.03164 40 1PY 0.03261 -0.04337 -0.03445 -0.00731 -0.12227 41 1PZ -0.03771 0.08731 0.03375 -0.06431 -0.04832 42 10 H 1S 0.01823 -0.08181 -0.04334 0.12602 0.07647 43 11 H 1S 0.02076 -0.09668 -0.05225 0.00665 0.17539 44 12 H 1S 0.04512 -0.06918 -0.06749 0.04975 -0.16007 45 13 H 1S 0.02571 -0.08307 -0.04975 0.15432 -0.04955 46 14 C 1S 0.02796 -0.12919 -0.14399 -0.36939 0.27122 47 1PX -0.01888 0.05784 0.04950 0.08635 -0.05893 48 1PY -0.00558 0.02880 0.01938 0.01330 -0.08018 49 1PZ 0.01251 -0.04590 -0.04694 -0.07871 0.02174 50 15 H 1S 0.00938 -0.04276 -0.05451 -0.15694 0.07424 51 16 H 1S 0.00801 -0.04389 -0.04802 -0.13013 0.12841 52 17 C 1S 0.04180 -0.10385 -0.14568 -0.28325 -0.36016 53 1PX -0.01341 0.01274 0.01489 -0.00351 0.05872 54 1PY -0.02798 0.06515 0.07022 0.08497 0.10815 55 1PZ -0.00763 0.01555 0.01749 0.04934 -0.00809 56 18 H 1S 0.01221 -0.03656 -0.05409 -0.13037 -0.11569 57 19 H 1S 0.01454 -0.03217 -0.04942 -0.09148 -0.15500 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 1 1 S 1S 0.04862 -0.00907 -0.07787 0.48628 0.16511 2 1PX 0.00663 -0.04608 -0.00323 0.00172 -0.02102 3 1PY -0.02471 -0.02005 0.01870 -0.05945 -0.01557 4 1PZ 0.02893 -0.06761 0.04457 0.06960 -0.00786 5 1D 0 0.00809 -0.00215 0.00033 0.00771 0.00094 6 1D+1 0.00058 -0.00780 0.00486 0.00258 -0.00357 7 1D-1 0.00380 0.00578 -0.00429 0.00638 -0.00474 8 1D+2 0.00293 -0.01171 -0.00242 0.00998 0.00393 9 1D-2 0.00062 -0.00757 0.00103 0.00607 -0.00179 10 2 O 1S -0.05033 0.05061 0.13592 -0.46267 -0.15588 11 1PX -0.06763 -0.08122 0.09718 -0.18364 -0.01979 12 1PY 0.04201 -0.00061 -0.08556 0.16088 0.08153 13 1PZ -0.00740 -0.02127 -0.03066 0.16084 0.04600 14 3 O 1S -0.05659 0.04159 0.08317 -0.46900 -0.14907 15 1PX -0.00089 -0.01636 -0.00747 0.04838 0.00600 16 1PY -0.00395 -0.00394 0.03587 -0.22340 -0.09509 17 1PZ 0.00642 -0.01891 0.01489 0.05226 0.00176 18 4 C 1S -0.24215 0.32343 -0.10588 0.11439 -0.23694 19 1PX -0.09568 -0.09884 0.06964 0.05354 -0.02409 20 1PY 0.02696 -0.08057 -0.00930 -0.05519 0.13169 21 1PZ 0.19829 0.16184 -0.17871 -0.08837 0.07239 22 5 C 1S -0.33546 -0.18360 0.25069 0.03585 0.13538 23 1PX 0.05837 -0.05451 0.02304 0.03267 0.13170 24 1PY 0.12473 -0.14167 -0.12687 -0.11889 0.20566 25 1PZ -0.05990 0.06648 -0.16669 0.07627 -0.11325 26 6 C 1S 0.11452 -0.15043 -0.23553 -0.10146 0.18764 27 1PX 0.15811 0.17227 0.10650 0.04910 -0.04394 28 1PY 0.10555 0.14104 -0.17723 -0.00790 -0.17910 29 1PZ -0.11527 -0.08505 -0.21662 -0.03608 -0.06267 30 7 C 1S -0.14364 -0.12559 -0.21663 -0.03472 -0.20505 31 1PX -0.04415 0.13574 -0.14326 -0.08774 0.13449 32 1PY -0.15776 0.24441 0.14891 0.02411 0.07247 33 1PZ -0.02108 0.00190 0.22551 0.04796 -0.10416 34 8 C 1S 0.26473 -0.26040 0.27558 0.04580 -0.13658 35 1PX -0.06619 -0.04455 -0.12062 -0.06002 -0.12146 36 1PY -0.15823 -0.10307 0.05340 0.10340 -0.22551 37 1PZ 0.07083 0.06083 0.16305 -0.06816 0.08530 38 9 C 1S 0.29883 0.26218 -0.04299 -0.15153 0.21145 39 1PX -0.07644 0.01649 -0.08191 0.01038 -0.11089 40 1PY 0.13494 -0.25075 0.19091 0.00723 0.01525 41 1PZ 0.09299 -0.02091 0.09138 -0.08066 0.13660 42 10 H 1S -0.11858 0.19702 -0.04709 0.08134 -0.18728 43 11 H 1S -0.14881 -0.07831 0.24037 0.01707 0.07500 44 12 H 1S 0.11424 -0.11200 0.24349 0.04732 -0.06642 45 13 H 1S 0.15837 0.17144 -0.00712 -0.11079 0.18938 46 14 C 1S 0.37685 0.25398 0.17507 0.10570 -0.22437 47 1PX -0.01631 0.06091 0.11028 0.06738 -0.15782 48 1PY -0.00807 0.06977 -0.04454 0.01532 -0.12657 49 1PZ 0.01200 -0.02090 -0.14252 -0.05515 0.09117 50 15 H 1S 0.16067 0.17273 0.08386 0.07087 -0.19840 51 16 H 1S 0.16671 0.11900 0.18436 0.08554 -0.14790 52 17 C 1S -0.31329 0.32632 0.18664 -0.00419 0.24493 53 1PX 0.01843 0.05539 -0.03903 -0.02796 0.09309 54 1PY 0.03381 0.06700 0.13315 0.01889 0.20261 55 1PZ 0.00026 -0.01791 0.10704 0.02073 0.00346 56 18 H 1S -0.12193 0.20297 0.08705 -0.00998 0.20651 57 19 H 1S -0.13801 0.15016 0.18450 0.01920 0.16158 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 1 1 S 1S -0.03185 0.05666 -0.05919 0.02817 -0.06486 2 1PX 0.06203 -0.02477 -0.03817 0.21762 0.34970 3 1PY -0.01930 0.00611 -0.07830 0.12509 -0.19352 4 1PZ 0.06154 0.10179 -0.04236 0.35103 -0.04434 5 1D 0 -0.01043 -0.01003 0.01307 -0.02747 0.01870 6 1D+1 0.00406 0.01059 -0.00632 0.01265 -0.03869 7 1D-1 -0.00604 -0.00948 0.02104 -0.01386 0.03303 8 1D+2 0.00445 -0.00744 -0.00372 0.00858 0.04228 9 1D-2 -0.00694 -0.00214 -0.00773 0.01598 0.00758 10 2 O 1S -0.02523 0.02453 0.01034 0.07329 -0.25970 11 1PX 0.06850 0.07672 -0.18694 0.42671 -0.11835 12 1PY -0.01292 -0.11985 0.01736 -0.09801 0.35948 13 1PZ 0.11537 0.05195 -0.02291 0.17450 0.32370 14 3 O 1S 0.06899 -0.03802 0.11001 -0.05879 0.29034 15 1PX 0.01215 -0.00798 -0.06265 0.18289 0.17749 16 1PY 0.06419 -0.05222 0.11262 -0.00587 0.49729 17 1PZ 0.01495 0.06054 -0.03364 0.25416 -0.10875 18 4 C 1S -0.05134 -0.05334 0.17611 0.04405 -0.02459 19 1PX 0.00543 0.04691 0.10263 -0.22725 0.02610 20 1PY 0.37516 -0.04631 -0.13182 -0.11020 -0.09769 21 1PZ -0.05539 -0.27913 -0.07070 0.06423 -0.05879 22 5 C 1S -0.01777 0.08536 -0.12944 -0.10501 0.04553 23 1PX -0.14268 -0.14206 0.02159 -0.21243 0.05811 24 1PY 0.10343 -0.26805 -0.00705 0.15048 0.01228 25 1PZ 0.22021 -0.05066 0.25298 -0.11535 0.01718 26 6 C 1S -0.10192 -0.05160 0.19252 0.06061 -0.01378 27 1PX -0.10625 -0.03472 0.17830 -0.09617 -0.11200 28 1PY -0.05221 0.28943 0.06634 0.07541 -0.03539 29 1PZ 0.09402 0.14278 -0.02798 -0.15029 0.02892 30 7 C 1S -0.10776 0.00372 -0.20190 -0.07746 0.01244 31 1PX -0.01858 0.20462 0.02357 -0.15942 -0.02569 32 1PY -0.13195 0.01900 -0.13041 -0.00002 0.02383 33 1PZ -0.03499 -0.23201 -0.02449 -0.13324 -0.08837 34 8 C 1S -0.02497 0.03179 0.19432 0.00656 -0.01796 35 1PX 0.08851 -0.18964 -0.13261 -0.20731 -0.09517 36 1PY -0.22099 -0.18523 0.05556 0.16333 0.04549 37 1PZ -0.17322 0.10062 0.16690 -0.14029 -0.00421 38 9 C 1S -0.02568 0.00260 -0.16631 -0.06193 -0.01402 39 1PX 0.13849 -0.17871 0.07021 -0.10987 -0.13508 40 1PY 0.20483 0.20125 0.15761 -0.16876 -0.05279 41 1PZ -0.27302 0.11687 -0.09408 -0.12448 0.11949 42 10 H 1S -0.26499 -0.00267 0.17108 0.10609 0.05226 43 11 H 1S -0.18595 0.13218 -0.20944 -0.07802 0.01426 44 12 H 1S -0.18973 0.04830 0.23821 0.07833 0.03623 45 13 H 1S -0.25636 0.05631 -0.20651 -0.00547 0.12389 46 14 C 1S 0.08614 -0.02143 -0.04885 -0.00330 -0.00371 47 1PX 0.19245 0.01478 -0.23073 -0.13382 0.07490 48 1PY 0.13862 0.32312 -0.04168 0.01146 0.03672 49 1PZ -0.12264 0.13243 0.27541 0.00262 -0.09414 50 15 H 1S 0.17566 0.20020 -0.09380 -0.02892 0.04080 51 16 H 1S 0.10103 -0.17833 -0.21303 -0.04757 0.05547 52 17 C 1S 0.09740 -0.04186 0.04113 0.01143 -0.00163 53 1PX 0.11137 0.20709 0.09401 -0.05515 0.00446 54 1PY 0.23956 -0.04999 0.27978 0.15983 0.00218 55 1PZ 0.00742 -0.25397 0.07208 -0.00970 -0.07397 56 18 H 1S 0.18190 0.14764 0.13362 0.03752 0.02824 57 19 H 1S 0.10084 -0.21081 0.13476 0.07768 -0.03598 16 17 18 19 20 O O O O O Eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 1 1 S 1S 0.08324 0.01494 -0.10246 0.01647 0.02614 2 1PX -0.09763 -0.14707 0.24787 -0.01302 -0.07339 3 1PY -0.22110 -0.01623 0.22165 -0.05161 -0.07817 4 1PZ 0.22381 0.05491 -0.19169 -0.01758 -0.04101 5 1D 0 -0.02785 -0.01572 0.01901 -0.00639 0.01883 6 1D+1 0.00695 0.00166 -0.01653 0.00018 0.00071 7 1D-1 0.03849 0.01423 -0.04613 0.00329 0.00693 8 1D+2 -0.01765 -0.01376 0.01097 0.00042 0.02012 9 1D-2 -0.04270 -0.02790 0.04998 -0.00845 -0.00591 10 2 O 1S -0.03161 0.06162 -0.01911 -0.03926 -0.03519 11 1PX -0.14943 -0.02172 0.22502 -0.03981 -0.08638 12 1PY -0.22486 -0.11536 0.27638 -0.01795 0.03496 13 1PZ 0.30928 0.03266 -0.14435 0.08262 -0.03472 14 3 O 1S 0.15553 -0.02206 -0.11524 0.02897 0.04480 15 1PX -0.18861 -0.15485 0.36818 -0.03618 -0.13902 16 1PY 0.18124 -0.07417 -0.10711 0.03687 0.07089 17 1PZ 0.18303 0.09332 -0.19442 -0.02583 -0.06805 18 4 C 1S -0.00794 0.01973 0.05440 -0.06015 0.00987 19 1PX -0.07382 0.08718 0.06326 0.00198 -0.15046 20 1PY 0.23089 0.14891 0.26747 0.15228 0.17535 21 1PZ -0.07602 -0.08065 -0.05551 -0.03501 0.33393 22 5 C 1S -0.00239 0.05706 0.02046 0.08677 0.06668 23 1PX -0.08825 -0.06095 -0.09755 -0.02729 0.13664 24 1PY -0.07367 0.24049 -0.01334 -0.07871 0.08479 25 1PZ 0.05953 0.35181 0.18157 -0.02265 -0.23623 26 6 C 1S -0.02944 0.06386 -0.03985 0.01766 -0.04793 27 1PX 0.20837 -0.15387 0.11829 0.05727 -0.02200 28 1PY 0.04342 -0.19281 0.03211 0.09034 -0.09058 29 1PZ -0.15755 0.16787 -0.14634 -0.00052 -0.09796 30 7 C 1S 0.00135 -0.01617 -0.07045 -0.02138 -0.04280 31 1PX 0.06602 0.09341 0.05950 -0.11376 -0.08129 32 1PY 0.30194 0.04414 0.28473 -0.09300 0.06076 33 1PZ 0.07367 -0.05233 0.04330 0.08588 0.04565 34 8 C 1S -0.05818 -0.05734 -0.01957 -0.07286 0.08066 35 1PX -0.11947 -0.20901 -0.10588 0.10239 -0.06869 36 1PY -0.08158 0.28583 -0.00233 0.11463 0.26494 37 1PZ -0.02406 0.24689 0.18113 -0.05570 0.03934 38 9 C 1S 0.02836 -0.05016 0.02263 0.04489 0.00275 39 1PX -0.03655 -0.09610 0.08085 -0.02842 0.19216 40 1PY 0.04082 -0.23742 0.03073 -0.16049 -0.22106 41 1PZ -0.16147 0.19198 -0.06367 0.09629 -0.26353 42 10 H 1S -0.16430 -0.09950 -0.16765 -0.14525 -0.11328 43 11 H 1S -0.03011 -0.28488 -0.11996 0.07553 0.18255 44 12 H 1S -0.03173 0.27626 0.10784 -0.04789 0.19476 45 13 H 1S -0.07458 0.19904 -0.06664 0.14974 -0.14790 46 14 C 1S 0.00736 0.00820 0.01622 0.03557 -0.03445 47 1PX -0.16048 0.20418 -0.12069 -0.06106 -0.01418 48 1PY -0.19008 0.06468 0.02434 0.41042 0.23052 49 1PZ 0.08682 -0.11357 0.11231 0.28394 0.08338 50 15 H 1S -0.16848 0.10079 -0.00889 0.27113 0.15717 51 16 H 1S -0.01999 0.09422 -0.10281 -0.31301 -0.16074 52 17 C 1S 0.00514 -0.01667 -0.00597 -0.03883 -0.02538 53 1PX -0.13155 0.00125 -0.08938 -0.27783 0.20260 54 1PY -0.29838 -0.05390 -0.22710 0.10779 -0.02149 55 1PZ -0.01439 -0.01384 -0.04674 0.35415 -0.26566 56 18 H 1S -0.17435 -0.02118 -0.11513 -0.22605 0.19411 57 19 H 1S -0.08177 -0.02856 -0.08711 0.28988 -0.22510 21 22 23 24 25 O O O O O Eigenvalues -- -0.47188 -0.45400 -0.44348 -0.43331 -0.42618 1 1 S 1S -0.01807 0.01486 -0.01440 0.00224 -0.01009 2 1PX 0.15762 -0.01985 0.04153 0.07865 0.01527 3 1PY 0.09073 0.00149 -0.00759 -0.02851 0.04087 4 1PZ 0.23818 0.06407 -0.01596 -0.01513 0.00998 5 1D 0 -0.01429 -0.00537 -0.06632 -0.03507 -0.00385 6 1D+1 -0.03729 -0.02823 0.00002 0.03143 -0.06188 7 1D-1 0.10346 0.02707 -0.05096 -0.05475 0.05399 8 1D+2 -0.05556 0.03051 0.00594 -0.07800 0.08062 9 1D-2 0.03532 -0.04135 -0.07991 0.04018 -0.08788 10 2 O 1S 0.09007 0.00613 -0.03966 -0.02416 -0.02292 11 1PX -0.11743 0.13456 0.29923 -0.06767 0.26348 12 1PY 0.00406 0.18038 0.00339 -0.31990 0.45069 13 1PZ -0.09738 0.02558 0.45188 0.23542 0.03801 14 3 O 1S -0.01744 0.00599 -0.00745 -0.00335 0.00090 15 1PX 0.34262 -0.16677 -0.12743 0.37727 -0.36518 16 1PY 0.09741 0.01844 -0.12907 -0.05486 0.02977 17 1PZ 0.58562 0.18200 -0.15908 -0.21927 0.25680 18 4 C 1S -0.01392 0.02475 -0.02007 -0.01442 0.01775 19 1PX 0.23392 -0.00003 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-0.40267 -0.36912 -0.35011 -0.30768 -0.03077 1 1 S 1S -0.07730 0.08664 0.44591 -0.16640 0.03220 2 1PX 0.00734 -0.07385 -0.12425 0.15784 -0.23780 3 1PY -0.01401 -0.04309 -0.13954 0.07880 -0.06230 4 1PZ -0.04212 -0.05578 0.25367 0.12207 0.08087 5 1D 0 -0.07785 0.04280 0.11478 -0.02344 -0.03152 6 1D+1 -0.01019 -0.01823 0.05339 0.02126 -0.03510 7 1D-1 0.03034 0.05029 -0.11238 -0.02886 -0.03871 8 1D+2 -0.09213 -0.00127 0.16202 -0.03615 0.02208 9 1D-2 -0.03762 0.07821 0.18847 -0.08816 0.01165 10 2 O 1S -0.01592 -0.05195 0.01685 0.07104 0.07898 11 1PX -0.14066 -0.16401 0.32402 -0.02334 0.22375 12 1PY -0.19381 0.04142 -0.13979 -0.01650 0.08680 13 1PZ 0.29011 -0.26722 -0.22711 0.11351 0.12202 14 3 O 1S -0.00853 0.00701 0.02567 0.00384 0.00489 15 1PX 0.14812 0.16946 0.05912 -0.12290 0.14662 16 1PY -0.10287 0.14963 0.38226 -0.18987 0.00918 17 1PZ 0.11990 0.19603 -0.28049 -0.15909 -0.02606 18 4 C 1S 0.02445 0.00938 0.01362 0.00399 -0.00843 19 1PX 0.22725 -0.28867 0.29729 0.34801 -0.07860 20 1PY 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0.04469 0.08418 1 1 S 1S 0.04969 -0.14191 -0.12267 -0.02400 0.01199 2 1PX 0.53277 -0.29428 -0.18812 0.15875 -0.15693 3 1PY 0.17386 -0.24567 -0.16399 -0.10923 0.27235 4 1PZ 0.42147 0.52544 0.10337 0.17934 -0.09138 5 1D 0 0.05774 -0.04588 -0.01119 0.00269 0.04049 6 1D+1 0.01463 -0.10245 -0.03633 -0.01003 -0.01125 7 1D-1 -0.02462 -0.02044 0.01897 -0.01375 0.05215 8 1D+2 0.00579 -0.10110 -0.07517 -0.07965 0.10676 9 1D-2 -0.03704 -0.07231 -0.04468 -0.03249 0.00157 10 2 O 1S 0.01565 0.10147 0.00282 -0.04185 0.07405 11 1PX -0.20410 -0.05721 -0.07608 -0.12912 0.01470 12 1PY -0.07909 0.33096 0.19731 0.03328 -0.02196 13 1PZ -0.17895 -0.02627 -0.03021 -0.13228 0.16059 14 3 O 1S -0.01037 0.09087 0.05520 0.04671 -0.08249 15 1PX -0.28775 0.21464 0.13661 -0.03518 0.02453 16 1PY -0.04097 -0.22579 -0.12894 -0.11057 0.15412 17 1PZ -0.21231 -0.20560 -0.03516 -0.05617 -0.00558 18 4 C 1S -0.01433 0.01219 -0.02157 0.03427 -0.01233 19 1PX -0.30607 -0.12597 -0.05457 0.35532 -0.22771 20 1PY 0.00340 0.01398 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S 1S -0.01309 -0.00168 0.00299 -0.00012 -0.00126 2 1PX -0.26324 -0.00279 0.01672 -0.00921 0.00175 3 1PY 0.59698 0.01173 -0.02210 -0.00487 -0.01683 4 1PZ 0.21672 -0.00400 -0.01277 -0.00803 -0.00218 5 1D 0 0.10765 0.00462 -0.00166 -0.00452 -0.00194 6 1D+1 -0.14315 0.00724 0.00771 0.00543 0.00475 7 1D-1 0.18706 0.00772 -0.01527 -0.00170 -0.00452 8 1D+2 0.15957 -0.00056 -0.00398 0.00458 -0.00163 9 1D-2 -0.07271 0.00122 0.00831 -0.00266 0.00748 10 2 O 1S 0.14026 0.00261 -0.00235 -0.00069 -0.00073 11 1PX -0.27718 -0.01463 0.02322 0.01428 0.01129 12 1PY 0.11852 -0.00797 -0.01029 0.00439 0.00335 13 1PZ 0.20001 -0.00119 -0.00529 0.00783 -0.00601 14 3 O 1S -0.15637 -0.00309 0.00563 0.00034 0.00473 15 1PX 0.03266 -0.00152 -0.00518 0.00388 0.00034 16 1PY 0.25292 0.00432 -0.00866 0.00025 -0.00810 17 1PZ -0.18609 -0.00108 0.00956 0.00262 0.00346 18 4 C 1S 0.01791 -0.00776 -0.00209 -0.03318 0.09910 19 1PX 0.12776 -0.04546 -0.11590 0.12997 -0.24013 20 1PY 0.01177 0.07701 0.00461 -0.06393 0.14480 21 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0.02514 -0.00337 -0.01620 0.00978 -0.01259 24 1PY 0.01996 0.04010 0.00620 -0.00181 -0.00301 25 1PZ -0.03823 0.03306 -0.02110 0.00226 -0.00974 26 6 C 1S 0.09448 -0.01335 -0.00049 -0.00077 0.00333 27 1PX 0.02137 0.09198 0.00083 -0.00289 0.00281 28 1PY 0.14177 0.07162 -0.00035 -0.00035 -0.00098 29 1PZ 0.05468 -0.06286 0.00101 -0.00036 -0.00125 30 7 C 1S -0.01372 -0.02571 -0.00135 0.00213 0.00534 31 1PX -0.15781 -0.07127 0.00101 -0.01222 0.00089 32 1PY 0.03321 -0.20901 0.00051 -0.00361 0.00013 33 1PZ 0.18907 -0.01941 -0.00129 -0.00906 0.00654 34 8 C 1S -0.21696 -0.08035 -0.00046 -0.01587 -0.01945 35 1PX 0.01173 -0.03177 0.00550 0.02389 0.01814 36 1PY -0.07478 0.03339 0.00171 0.00499 -0.00653 37 1PZ -0.08049 0.02375 -0.00119 0.01863 0.03390 38 9 C 1S -0.02120 0.03326 0.00250 0.00323 0.00011 39 1PX 0.00165 0.01360 -0.00374 -0.00150 -0.00510 40 1PY 0.14183 0.05753 0.00048 0.00411 0.00178 41 1PZ 0.00936 -0.02712 -0.00106 0.00197 -0.00773 42 10 H 1S -0.25020 -0.06140 -0.00277 -0.00297 0.00117 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0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.863392 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.319882 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838874 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843403 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.358003 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841049 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838984 Mulliken charges: 1 1 S 1.169941 2 O -0.610837 3 O -0.612417 4 C -0.339777 5 C 0.122735 6 C -0.021834 7 C 0.069566 8 C -0.345776 9 C -0.005677 10 H 0.166724 11 H 0.143174 12 H 0.167765 13 H 0.136608 14 C -0.319882 15 H 0.161126 16 H 0.156597 17 C -0.358003 18 H 0.158951 19 H 0.161016 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.169941 2 O -0.610837 3 O -0.612417 4 C -0.173053 5 C 0.265910 6 C -0.021834 7 C 0.069566 8 C -0.178011 9 C 0.130931 14 C -0.002159 17 C -0.038036 APT charges: 1 1 S 1.169941 2 O -0.610837 3 O -0.612417 4 C -0.339777 5 C 0.122735 6 C -0.021834 7 C 0.069566 8 C -0.345776 9 C -0.005677 10 H 0.166724 11 H 0.143174 12 H 0.167765 13 H 0.136608 14 C -0.319882 15 H 0.161126 16 H 0.156597 17 C -0.358003 18 H 0.158951 19 H 0.161016 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.169941 2 O -0.610837 3 O -0.612417 4 C -0.173053 5 C 0.265910 6 C -0.021834 7 C 0.069566 8 C -0.178011 9 C 0.130931 14 C -0.002159 17 C -0.038036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6158 Y= -1.0777 Z= 1.4844 Tot= 1.9350 N-N= 3.495545485696D+02 E-N=-6.274430319376D+02 KE=-3.453925803282D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168409 -0.927397 2 O -1.107193 -1.027396 3 O -1.071308 -0.931022 4 O -1.014352 -1.021956 5 O -0.990057 -1.003304 6 O -0.899025 -0.909159 7 O -0.848097 -0.862474 8 O -0.772122 -0.773510 9 O -0.748546 -0.638199 10 O -0.716587 -0.719278 11 O -0.633576 -0.629358 12 O -0.607321 -0.580559 13 O -0.601199 -0.604285 14 O -0.586699 -0.497748 15 O -0.546540 -0.405661 16 O -0.539329 -0.464984 17 O -0.525065 -0.511775 18 O -0.518666 -0.434552 19 O -0.510341 -0.528878 20 O -0.490993 -0.485152 21 O -0.471883 -0.380366 22 O -0.454002 -0.435145 23 O -0.443484 -0.394752 24 O -0.433308 -0.382314 25 O -0.426182 -0.355263 26 O -0.402673 -0.386101 27 O -0.369117 -0.361200 28 O -0.350107 -0.281328 29 O -0.307685 -0.336515 30 V -0.030771 -0.282006 31 V -0.015047 -0.177734 32 V 0.022353 -0.140891 33 V 0.028399 -0.244933 34 V 0.044689 -0.247394 35 V 0.084178 -0.212016 36 V 0.101586 -0.068018 37 V 0.133938 -0.221185 38 V 0.138735 -0.224530 39 V 0.152074 -0.239698 40 V 0.166334 -0.180798 41 V 0.173051 -0.214222 42 V 0.188409 -0.249075 43 V 0.195937 -0.212920 44 V 0.208030 -0.210107 45 V 0.209867 -0.233973 46 V 0.211691 -0.217182 47 V 0.214690 -0.225430 48 V 0.219738 -0.241867 49 V 0.222779 -0.243514 50 V 0.227004 -0.244670 51 V 0.228415 -0.232245 52 V 0.238943 -0.253142 53 V 0.275045 -0.067952 54 V 0.285030 -0.126672 55 V 0.290429 -0.107162 56 V 0.297711 -0.108781 57 V 0.326593 -0.045361 Total kinetic energy from orbitals=-3.453925803282D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.753 -17.915 123.300 -17.784 5.509 75.213 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 16 0.000004767 -0.000000389 -0.000003635 2 8 -0.000006325 0.000005639 -0.000000337 3 8 -0.000000961 -0.000000430 -0.000001146 4 6 0.000005859 0.000001942 -0.000002062 5 6 0.000002528 -0.000003134 0.000005123 6 6 -0.000003069 -0.000000939 0.000000313 7 6 -0.000001581 -0.000001726 0.000000190 8 6 0.000001982 -0.000006567 0.000002008 9 6 0.000000603 0.000005068 0.000002110 10 1 -0.000000940 0.000000005 -0.000000730 11 1 -0.000001872 0.000000299 0.000000373 12 1 -0.000000458 0.000000001 -0.000000761 13 1 -0.000000729 -0.000000208 -0.000000238 14 6 0.000000480 0.000000110 -0.000000934 15 1 0.000000134 0.000000050 0.000000145 16 1 0.000000046 -0.000000107 -0.000000138 17 6 -0.000000690 0.000000590 -0.000000010 18 1 0.000000098 -0.000000009 0.000000042 19 1 0.000000126 -0.000000193 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006567 RMS 0.000002300 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 0.3052 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 16 0 -1.568351 0.124241 -0.414302 2 8 0 -0.727515 -0.819892 -1.190948 3 8 0 -1.833263 1.512899 -0.615936 4 6 0 0.438592 -2.052252 0.597717 5 6 0 0.927943 -1.379388 -0.532127 6 6 0 1.466616 0.000375 -0.374417 7 6 0 0.823365 0.803950 0.698575 8 6 0 -0.235134 0.102724 1.458077 9 6 0 -0.168175 -1.283831 1.599792 10 1 0 0.393423 -3.135208 0.621349 11 1 0 1.227901 -1.934669 -1.423688 12 1 0 -0.778732 0.700951 2.189956 13 1 0 -0.687947 -1.777782 2.421452 14 6 0 2.454333 0.447397 -1.161150 15 1 0 2.879068 1.438850 -1.077287 16 1 0 2.907633 -0.142895 -1.944638 17 6 0 1.165018 2.070998 0.975394 18 1 0 1.930035 2.615245 0.442736 19 1 0 0.693756 2.655714 1.751504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.483769 0.000000 3 O 1.428007 2.644849 0.000000 4 C 3.128757 2.465327 4.398247 0.000000 5 C 2.916550 1.867517 3.999575 1.403125 0.000000 6 C 3.037755 2.480679 3.638029 2.493021 1.489559 7 C 2.724115 2.934686 3.047658 2.883766 2.508491 8 C 2.298637 2.847980 2.973909 2.416205 2.740496 9 C 2.828380 2.883805 3.937470 1.400996 2.399101 10 H 3.942732 3.146682 5.300367 1.084155 2.167746 11 H 3.616213 2.262863 4.680695 2.173226 1.092334 12 H 2.781771 3.707573 3.105531 3.405470 3.827569 13 H 3.526231 3.737453 4.622343 2.161118 3.390199 14 C 4.104168 3.425064 4.451520 3.661293 2.462250 15 H 4.684793 4.257027 4.735440 4.577047 3.470815 16 H 4.737903 3.773681 5.194535 4.025590 2.728236 17 C 3.632137 4.078230 3.439985 4.203751 3.772795 18 H 4.379306 4.640221 4.061818 4.902443 4.232214 19 H 4.026934 4.770520 3.646453 4.853995 4.642398 6 7 8 9 10 6 C 0.000000 7 C 1.486880 0.000000 8 C 2.502891 1.479521 0.000000 9 C 2.866919 2.480761 1.395387 0.000000 10 H 3.460516 3.963304 3.402852 2.168026 0.000000 11 H 2.214126 3.488220 3.820473 3.393235 2.513925 12 H 3.479713 2.191242 1.090422 2.158804 4.307040 13 H 3.952324 3.452203 2.160888 1.090539 2.500468 14 C 1.339538 2.499152 3.769931 4.183001 4.501079 15 H 2.135008 2.789749 4.232205 4.885226 5.475929 16 H 2.136036 3.496750 4.638511 4.829628 4.675412 17 C 2.490066 1.341181 2.463231 3.663626 5.274968 18 H 2.778496 2.137981 3.468665 4.576468 5.954896 19 H 3.488219 2.134125 2.732525 4.035586 5.907810 11 12 13 14 15 11 H 0.000000 12 H 4.902193 0.000000 13 H 4.298859 2.491174 0.000000 14 C 2.692081 4.663358 5.259314 0.000000 15 H 3.771867 4.959725 5.942348 1.081856 0.000000 16 H 2.510646 5.603234 5.887597 1.080638 1.804171 17 C 4.669574 2.670272 4.509730 2.977118 2.747923 18 H 4.967721 3.748963 5.483414 2.747163 2.143604 19 H 5.607029 2.486274 4.691888 4.057074 3.776030 16 17 18 19 16 H 0.000000 17 C 4.057662 0.000000 18 H 3.776584 1.079436 0.000000 19 H 5.137599 1.079966 1.800805 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): 1.2978657 1.1073504 0.9394550 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 349.8874942132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\exo\TS_IRC.chk" B after Tr= 0.090635 0.004552 0.031538 Rot= 1.000000 0.000007 -0.000038 -0.000015 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) = 0.908033155241E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=9.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=4.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.03D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.28D-05 Max=2.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.11D-06 Max=9.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.59D-06 Max=3.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.91D-07 Max=6.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.83D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.09D-08 Max=2.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.26D-09 Max=6.87D-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 16 0.001633842 -0.000041822 0.004302557 2 8 0.006056171 -0.002655213 0.001573065 3 8 0.000639698 -0.000027439 -0.000081355 4 6 -0.001039095 0.000017740 0.001264343 5 6 -0.005352897 0.002569652 -0.003257326 6 6 -0.000022728 0.000348210 -0.000212129 7 6 -0.000022467 0.000189028 0.000054170 8 6 -0.002864992 0.001032513 -0.003502071 9 6 0.000258376 -0.001355699 -0.000535508 10 1 0.000316133 0.000081058 0.000071186 11 1 -0.000172633 0.000032480 -0.000099833 12 1 -0.000059831 -0.000025616 -0.000093302 13 1 0.000278412 0.000107885 0.000123012 14 6 0.000150995 -0.000215927 0.000116231 15 1 0.000086143 -0.000064750 0.000067651 16 1 -0.000028235 -0.000002042 -0.000019915 17 6 0.000115685 0.000010834 0.000181639 18 1 0.000038527 -0.000007086 0.000047925 19 1 -0.000011104 0.000006194 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.006056171 RMS 0.001571141 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 = 0.000006219 at pt 44 Maximum DWI gradient std dev = 0.035662942 at pt 38 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 = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 0.30506 # 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 16 0 -1.565485 0.123804 -0.407461 2 8 0 -0.708013 -0.828101 -1.185479 3 8 0 -1.831234 1.513075 -0.616230 4 6 0 0.434519 -2.051577 0.602166 5 6 0 0.904160 -1.368914 -0.545357 6 6 0 1.466387 0.002033 -0.375042 7 6 0 0.823497 0.804654 0.698840 8 6 0 -0.247601 0.105938 1.442802 9 6 0 -0.167093 -1.288416 1.597433 10 1 0 0.409746 -3.134779 0.625446 11 1 0 1.216506 -1.931814 -1.428960 12 1 0 -0.782158 0.699845 2.184836 13 1 0 -0.675428 -1.774065 2.430929 14 6 0 2.455181 0.446602 -1.160836 15 1 0 2.883814 1.436378 -1.073668 16 1 0 2.906255 -0.142947 -1.946185 17 6 0 1.165608 2.071224 0.976108 18 1 0 1.931934 2.614996 0.445167 19 1 0 0.693087 2.656120 1.751231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.498897 0.000000 3 O 1.429784 2.658341 0.000000 4 C 3.122763 2.449071 4.396007 0.000000 5 C 2.889008 1.816957 3.974074 1.415416 0.000000 6 C 3.034490 2.464538 3.635344 2.497399 1.491510 7 C 2.719318 2.926101 3.046124 2.884217 2.505779 8 C 2.271697 2.827059 2.954242 2.413882 2.730296 9 C 2.823024 2.872122 3.939293 1.391009 2.397000 10 H 3.948012 3.138407 5.307194 1.083736 2.175662 11 H 3.606729 2.231869 4.670815 2.179752 1.093238 12 H 2.768651 3.701235 3.099658 3.399334 3.818034 13 H 3.528536 3.738224 4.628862 2.157167 3.393748 14 C 4.103355 3.410465 4.450541 3.664990 2.465883 15 H 4.686464 4.247539 4.737807 4.579661 3.473875 16 H 4.736590 3.756466 5.191820 4.030687 2.733806 17 C 3.628440 4.072960 3.439206 4.203786 3.770645 18 H 4.377779 4.635001 4.062293 4.903447 4.231902 19 H 4.021657 4.767299 3.644671 4.852795 4.638940 6 7 8 9 10 6 C 0.000000 7 C 1.486853 0.000000 8 C 2.500622 1.479505 0.000000 9 C 2.867782 2.483884 1.405210 0.000000 10 H 3.457898 3.961781 3.406233 2.164847 0.000000 11 H 2.216517 3.488587 3.813535 3.389300 2.513676 12 H 3.477913 2.190274 1.090455 2.162529 4.307746 13 H 3.951629 3.449160 2.166528 1.090402 2.507771 14 C 1.338965 2.499797 3.768290 4.182661 4.494541 15 H 2.134132 2.790298 4.231838 4.885419 5.468407 16 H 2.136054 3.497425 4.636160 4.828539 4.668715 17 C 2.489503 1.340939 2.465221 3.667331 5.272264 18 H 2.777958 2.137830 3.470017 4.579329 5.950585 19 H 3.487579 2.133650 2.735590 4.040164 5.906115 11 12 13 14 15 11 H 0.000000 12 H 4.896918 0.000000 13 H 4.301516 2.488410 0.000000 14 C 2.695008 4.662405 5.256696 0.000000 15 H 3.775031 4.959807 5.937790 1.082119 0.000000 16 H 2.514521 5.601788 5.886266 1.080652 1.804455 17 C 4.670252 2.671236 4.504683 2.978074 2.748971 18 H 4.969674 3.749739 5.477722 2.748630 2.145245 19 H 5.606846 2.488247 4.686296 4.057965 3.777183 16 17 18 19 16 H 0.000000 17 C 4.058597 0.000000 18 H 3.778110 1.079278 0.000000 19 H 5.138461 1.079905 1.800621 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): 1.2996008 1.1124310 0.9419859 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 350.1657191768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\exo\TS_IRC.chk" B after Tr= 0.000198 0.000030 0.000089 Rot= 1.000000 0.000020 -0.000043 -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) = 0.755189076699E-02 A.U. after 16 cycles NFock= 15 Conv=0.47D-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=1.39D-02 Max=1.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.52D-04 Max=4.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.85D-05 Max=1.19D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.10D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.76D-06 Max=8.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.46D-06 Max=2.52D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.22D-07 Max=5.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.73D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.23D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=7.02D-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 16 0.003608009 -0.000309967 0.009616637 2 8 0.013446877 -0.005879980 0.003341367 3 8 0.001395701 0.000118949 -0.000195598 4 6 -0.002047688 0.000092933 0.002277974 5 6 -0.012107244 0.005473235 -0.006904899 6 6 -0.000030801 0.000797968 -0.000347619 7 6 0.000117731 0.000388705 0.000136235 8 6 -0.006392643 0.001866672 -0.007831661 9 6 0.000409700 -0.002483069 -0.000959267 10 1 0.000725158 0.000101487 0.000169541 11 1 -0.000438073 0.000117692 -0.000188131 12 1 -0.000147055 -0.000057380 -0.000226782 13 1 0.000598548 0.000212956 0.000353045 14 6 0.000397759 -0.000410260 0.000201656 15 1 0.000197007 -0.000120226 0.000147362 16 1 -0.000064888 0.000000471 -0.000057765 17 6 0.000275538 0.000077011 0.000378422 18 1 0.000087732 -0.000009614 0.000098290 19 1 -0.000031366 0.000022416 -0.000008808 ------------------------------------------------------------------- Cartesian Forces: Max 0.013446877 RMS 0.003463461 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 = 0.000004241 at pt 70 Maximum DWI gradient std dev = 0.011283158 at pt 14 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 = 0.30503 NET REACTION COORDINATE UP TO THIS POINT = 0.61009 # 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 16 0 -1.562922 0.123543 -0.400395 2 8 0 -0.688438 -0.836751 -1.180881 3 8 0 -1.829232 1.513422 -0.616532 4 6 0 0.430541 -2.051145 0.606614 5 6 0 0.880548 -1.358356 -0.558600 6 6 0 1.466380 0.003586 -0.375564 7 6 0 0.823843 0.805334 0.699150 8 6 0 -0.260011 0.109339 1.427532 9 6 0 -0.166200 -1.293092 1.595417 10 1 0 0.426769 -3.134200 0.629515 11 1 0 1.206726 -1.929227 -1.433390 12 1 0 -0.785454 0.698781 2.179806 13 1 0 -0.662348 -1.769973 2.440825 14 6 0 2.456010 0.445858 -1.160504 15 1 0 2.888357 1.433994 -1.070336 16 1 0 2.904859 -0.142968 -1.947678 17 6 0 1.166173 2.071445 0.976818 18 1 0 1.933774 2.614777 0.447460 19 1 0 0.692363 2.656602 1.750905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.515271 0.000000 3 O 1.431572 2.672679 0.000000 4 C 3.117248 2.433517 4.394178 0.000000 5 C 2.862098 1.766642 3.948845 1.428352 0.000000 6 C 3.031779 2.449070 3.633006 2.501911 1.493850 7 C 2.714864 2.918553 3.044868 2.884913 2.503338 8 C 2.244793 2.807571 2.934638 2.412148 2.720243 9 C 2.817970 2.861610 3.941436 1.381476 2.395773 10 H 3.953793 3.130414 5.314374 1.083303 2.184297 11 H 3.598875 2.202025 4.662203 2.186080 1.094323 12 H 2.755502 3.696145 3.093965 3.393474 3.808706 13 H 3.531142 3.740099 4.635702 2.153553 3.398015 14 C 4.102861 3.396035 4.449595 3.668822 2.469728 15 H 4.688283 4.238156 4.740031 4.582491 3.477124 16 H 4.735629 3.739130 5.189142 4.035815 2.739441 17 C 3.624775 4.068519 3.438401 4.204040 3.768637 18 H 4.376299 4.630393 4.062669 4.904679 4.231694 19 H 4.016315 4.765028 3.642809 4.851890 4.635635 6 7 8 9 10 6 C 0.000000 7 C 1.486830 0.000000 8 C 2.498553 1.479760 0.000000 9 C 2.869052 2.487342 1.415555 0.000000 10 H 3.454949 3.960106 3.410138 2.162003 0.000000 11 H 2.218599 3.488861 3.806828 3.385745 2.513140 12 H 3.476200 2.189414 1.090618 2.166227 4.308669 13 H 3.950828 3.445926 2.172660 1.090089 2.515578 14 C 1.338320 2.500300 3.766689 4.182706 4.487627 15 H 2.133259 2.790791 4.231581 4.886057 5.460523 16 H 2.135940 3.497942 4.633800 4.827806 4.661580 17 C 2.488996 1.340644 2.467185 3.671238 5.269352 18 H 2.777435 2.137611 3.471377 4.582481 5.946003 19 H 3.487043 2.133230 2.738638 4.044921 5.904358 11 12 13 14 15 11 H 0.000000 12 H 4.891870 0.000000 13 H 4.304456 2.485565 0.000000 14 C 2.697444 4.661408 5.253916 0.000000 15 H 3.777691 4.959924 5.933057 1.082344 0.000000 16 H 2.517711 5.600274 5.884817 1.080659 1.804664 17 C 4.670773 2.672121 4.499255 2.978986 2.750110 18 H 4.971335 3.750502 5.471690 2.749998 2.146901 19 H 5.606615 2.490173 4.680364 4.058835 3.778434 16 17 18 19 16 H 0.000000 17 C 4.059474 0.000000 18 H 3.779531 1.079186 0.000000 19 H 5.139285 1.079868 1.800505 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): 1.3011001 1.1172025 0.9443006 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 350.4232904144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\exo\TS_IRC.chk" B after Tr= 0.000226 0.000034 0.000099 Rot= 1.000000 0.000025 -0.000044 -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) = 0.484643585395E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-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=1.38D-02 Max=9.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.79D-05 Max=1.06D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.78D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.93D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.21D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.22D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.89D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.20D-09 Max=6.44D-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 16 0.005237925 -0.000403804 0.015442762 2 8 0.020843562 -0.009383574 0.004427214 3 8 0.002174637 0.000393357 -0.000344702 4 6 -0.002943386 0.000105035 0.003177118 5 6 -0.018835971 0.008378459 -0.010458430 6 6 0.000051672 0.001200747 -0.000429159 7 6 0.000354950 0.000573286 0.000215636 8 6 -0.009971263 0.002682199 -0.012245411 9 6 0.000445203 -0.003512910 -0.001212184 10 1 0.001178164 0.000126978 0.000264816 11 1 -0.000614308 0.000180661 -0.000244761 12 1 -0.000238514 -0.000079972 -0.000359809 13 1 0.000946586 0.000337080 0.000617757 14 6 0.000660257 -0.000591105 0.000299451 15 1 0.000303687 -0.000178562 0.000218246 16 1 -0.000102979 0.000003281 -0.000094260 17 6 0.000427563 0.000141657 0.000595628 18 1 0.000137269 -0.000014172 0.000150552 19 1 -0.000055054 0.000041359 -0.000020464 ------------------------------------------------------------------- Cartesian Forces: Max 0.020843562 RMS 0.005370866 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 = 0.000004320 at pt 26 Maximum DWI gradient std dev = 0.006973778 at pt 25 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 = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 0.91515 # 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 16 0 -1.560524 0.123357 -0.392992 2 8 0 -0.668898 -0.845652 -1.177068 3 8 0 -1.827160 1.513865 -0.616883 4 6 0 0.426833 -2.050861 0.610701 5 6 0 0.857008 -1.347859 -0.571653 6 6 0 1.466475 0.005072 -0.376043 7 6 0 0.824340 0.806021 0.699409 8 6 0 -0.272556 0.112699 1.412106 9 6 0 -0.165577 -1.297494 1.593797 10 1 0 0.444675 -3.133340 0.633538 11 1 0 1.198122 -1.926714 -1.437102 12 1 0 -0.789144 0.697810 2.174357 13 1 0 -0.648546 -1.765364 2.451191 14 6 0 2.456861 0.445114 -1.160128 15 1 0 2.892971 1.431511 -1.067092 16 1 0 2.903341 -0.142978 -1.949185 17 6 0 1.166716 2.071643 0.977586 18 1 0 1.935762 2.614485 0.449838 19 1 0 0.691510 2.657198 1.750501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.532564 0.000000 3 O 1.433434 2.687507 0.000000 4 C 3.111947 2.418527 4.392575 0.000000 5 C 2.835641 1.716720 3.923808 1.441258 0.000000 6 C 3.029357 2.434171 3.630771 2.506268 1.496708 7 C 2.710524 2.911863 3.043701 2.885767 2.501173 8 C 2.217510 2.789147 2.914937 2.410889 2.710064 9 C 2.812832 2.852224 3.943564 1.372949 2.395285 10 H 3.959882 3.122796 5.321776 1.082867 2.193274 11 H 3.592087 2.173034 4.654318 2.191757 1.095643 12 H 2.741587 3.691718 3.087790 3.388039 3.799362 13 H 3.533886 3.743067 4.642796 2.150663 3.402733 14 C 4.102609 3.381823 4.448615 3.672430 2.473981 15 H 4.690341 4.229004 4.742268 4.585165 3.480733 16 H 4.734846 3.721667 5.186309 4.040560 2.745325 17 C 3.621068 4.064802 3.437548 4.204410 3.766836 18 H 4.374939 4.626405 4.063107 4.905935 4.231705 19 H 4.010806 4.763541 3.640799 4.851290 4.632523 6 7 8 9 10 6 C 0.000000 7 C 1.486760 0.000000 8 C 2.496656 1.480478 0.000000 9 C 2.870634 2.490911 1.425868 0.000000 10 H 3.451516 3.958162 3.414287 2.159823 0.000000 11 H 2.220283 3.488873 3.800011 3.382594 2.512206 12 H 3.474514 2.188723 1.090983 2.169590 4.309772 13 H 3.949812 3.442405 2.179033 1.089627 2.523956 14 C 1.337643 2.500651 3.765183 4.183057 4.480119 15 H 2.132409 2.791236 4.231578 4.886974 5.451987 16 H 2.135714 3.498270 4.631411 4.827410 4.653790 17 C 2.488551 1.340300 2.469367 3.675024 5.266076 18 H 2.776932 2.137309 3.472977 4.585613 5.940925 19 H 3.486622 2.132907 2.741972 4.049536 5.902446 11 12 13 14 15 11 H 0.000000 12 H 4.886715 0.000000 13 H 4.307556 2.482666 0.000000 14 C 2.699390 4.660385 5.250847 0.000000 15 H 3.779828 4.960169 5.927957 1.082510 0.000000 16 H 2.520261 5.598657 5.883141 1.080652 1.804775 17 C 4.671035 2.673025 4.493252 2.979914 2.751442 18 H 4.972640 3.751363 5.465084 2.751310 2.148663 19 H 5.606221 2.492226 4.673946 4.059746 3.779890 16 17 18 19 16 H 0.000000 17 C 4.060345 0.000000 18 H 3.780889 1.079180 0.000000 19 H 5.140122 1.079857 1.800475 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): 1.3024976 1.1217517 0.9464740 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 350.6698744167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\exo\TS_IRC.chk" B after Tr= 0.000251 0.000041 0.000106 Rot= 1.000000 0.000031 -0.000043 -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) = 0.107737560256E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-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=1.37D-02 Max=9.38D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=6.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.17D-04 Max=4.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.74D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.91D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.39D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.14D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.49D-08 Max=2.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.12D-09 Max=5.51D-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 16 0.006466941 -0.000455944 0.020961339 2 8 0.026645267 -0.012282207 0.004639862 3 8 0.002953319 0.000604991 -0.000539446 4 6 -0.003467349 0.000081770 0.003602981 5 6 -0.024133574 0.010622209 -0.013140132 6 6 0.000098638 0.001495870 -0.000510209 7 6 0.000570931 0.000741201 0.000191059 8 6 -0.013063804 0.003276822 -0.016017827 9 6 0.000299088 -0.004067390 -0.001208077 10 1 0.001597590 0.000174072 0.000336465 11 1 -0.000707294 0.000232602 -0.000264860 12 1 -0.000357874 -0.000087864 -0.000515975 13 1 0.001271323 0.000471730 0.000858503 14 6 0.000908837 -0.000776502 0.000423787 15 1 0.000409098 -0.000239671 0.000282478 16 1 -0.000144563 0.000003082 -0.000128010 17 6 0.000543193 0.000172019 0.000850926 18 1 0.000194038 -0.000029002 0.000212728 19 1 -0.000083805 0.000062212 -0.000035590 ------------------------------------------------------------------- Cartesian Forces: Max 0.026645267 RMS 0.006926872 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 = 0.000008474 at pt 27 Maximum DWI gradient std dev = 0.005791507 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 1.22022 # 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 16 0 -1.558179 0.123176 -0.385095 2 8 0 -0.649552 -0.854642 -1.174055 3 8 0 -1.824910 1.514314 -0.617323 4 6 0 0.423487 -2.050628 0.614231 5 6 0 0.833628 -1.337548 -0.584367 6 6 0 1.466562 0.006515 -0.376536 7 6 0 0.824901 0.806742 0.699534 8 6 0 -0.285443 0.115900 1.396316 9 6 0 -0.165263 -1.301390 1.592549 10 1 0 0.463656 -3.132042 0.637500 11 1 0 1.190415 -1.924144 -1.440222 12 1 0 -0.793700 0.697004 2.168001 13 1 0 -0.633847 -1.760058 2.462071 14 6 0 2.457772 0.444318 -1.159683 15 1 0 2.897924 1.428755 -1.063735 16 1 0 2.901612 -0.143011 -1.950768 17 6 0 1.167247 2.071801 0.978475 18 1 0 1.938096 2.614012 0.452551 19 1 0 0.690459 2.657925 1.749998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.550545 0.000000 3 O 1.435388 2.702475 0.000000 4 C 3.106618 2.404113 4.390994 0.000000 5 C 2.809655 1.667559 3.898978 1.453731 0.000000 6 C 3.027001 2.419827 3.628391 2.510270 1.500102 7 C 2.706058 2.905950 3.042411 2.886689 2.499292 8 C 2.189368 2.771522 2.894868 2.409997 2.699618 9 C 2.807254 2.843979 3.945396 1.365684 2.395423 10 H 3.966101 3.115688 5.329234 1.082410 2.202282 11 H 3.586025 2.144797 4.646756 2.196577 1.097214 12 H 2.726171 3.687509 3.080490 3.383080 3.789872 13 H 3.536568 3.747190 4.650033 2.148697 3.407752 14 C 4.102557 3.367932 4.447518 3.675573 2.478685 15 H 4.692753 4.220267 4.744656 4.587429 3.484759 16 H 4.734123 3.704115 5.183128 4.044666 2.751460 17 C 3.617238 4.061799 3.436621 4.204792 3.765295 18 H 4.373768 4.623130 4.063765 4.907040 4.232006 19 H 4.004990 4.762756 3.638563 4.850950 4.629640 6 7 8 9 10 6 C 0.000000 7 C 1.486613 0.000000 8 C 2.494893 1.481766 0.000000 9 C 2.872414 2.494418 1.435849 0.000000 10 H 3.447408 3.955801 3.418490 2.158459 0.000000 11 H 2.221515 3.488538 3.792873 3.379850 2.510801 12 H 3.472784 2.188220 1.091561 2.172477 4.311029 13 H 3.948440 3.438450 2.185506 1.089043 2.532964 14 C 1.336970 2.500862 3.763804 4.183610 4.471769 15 H 2.131621 2.791674 4.231934 4.888010 5.442493 16 H 2.135400 3.498408 4.628966 4.827283 4.645112 17 C 2.488183 1.339919 2.471932 3.678463 5.262251 18 H 2.776467 2.136920 3.474965 4.588473 5.935091 19 H 3.486325 2.132704 2.745791 4.053791 5.900238 11 12 13 14 15 11 H 0.000000 12 H 4.881230 0.000000 13 H 4.310770 2.479755 0.000000 14 C 2.700835 4.659335 5.247331 0.000000 15 H 3.781436 4.960611 5.922266 1.082615 0.000000 16 H 2.522160 5.596894 5.881110 1.080631 1.804796 17 C 4.670997 2.674014 4.486439 2.980919 2.753066 18 H 4.973577 3.752386 5.457613 2.752623 2.150633 19 H 5.605606 2.494527 4.666841 4.060751 3.781647 16 17 18 19 16 H 0.000000 17 C 4.061266 0.000000 18 H 3.782258 1.079258 0.000000 19 H 5.141022 1.079868 1.800527 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): 1.3039146 1.1261456 0.9485636 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 350.9126410382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\exo\TS_IRC.chk" B after Tr= 0.000276 0.000051 0.000110 Rot= 1.000000 0.000036 -0.000041 -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) = -0.344651694900E-02 A.U. after 16 cycles NFock= 15 Conv=0.38D-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=1.36D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.63D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.93D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.09D-05 Max=7.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.87D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.08D-07 Max=5.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.14D-07 Max=9.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.43D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=3.78D-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 16 0.007306035 -0.000605246 0.025554331 2 8 0.029645420 -0.013899872 0.003930783 3 8 0.003712646 0.000632886 -0.000780663 4 6 -0.003514638 0.000121781 0.003439396 5 6 -0.026964468 0.011734692 -0.014404701 6 6 0.000037678 0.001658162 -0.000608247 7 6 0.000660235 0.000880093 0.000025325 8 6 -0.015322632 0.003493706 -0.018721547 9 6 0.000006909 -0.003954352 -0.001028078 10 1 0.001923001 0.000243874 0.000376452 11 1 -0.000720581 0.000269938 -0.000254012 12 1 -0.000509035 -0.000076793 -0.000693938 13 1 0.001530308 0.000606420 0.001032143 14 6 0.001129917 -0.000974133 0.000568650 15 1 0.000510054 -0.000302782 0.000341458 16 1 -0.000186843 -0.000001478 -0.000157113 17 6 0.000613194 0.000148466 0.001143063 18 1 0.000259851 -0.000057246 0.000289569 19 1 -0.000117051 0.000081885 -0.000052870 ------------------------------------------------------------------- Cartesian Forces: Max 0.029645420 RMS 0.007878570 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 = 0.000010604 at pt 28 Maximum DWI gradient std dev = 0.004920002 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 = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 1.52529 # 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 16 0 -1.555796 0.122938 -0.376487 2 8 0 -0.630682 -0.863543 -1.171975 3 8 0 -1.822345 1.514676 -0.617897 4 6 0 0.420544 -2.050330 0.617136 5 6 0 0.810693 -1.327560 -0.596600 6 6 0 1.466547 0.007936 -0.377088 7 6 0 0.825423 0.807521 0.699451 8 6 0 -0.298931 0.118897 1.379857 9 6 0 -0.165262 -1.304631 1.591583 10 1 0 0.483966 -3.130118 0.641450 11 1 0 1.183499 -1.921476 -1.442852 12 1 0 -0.799582 0.696447 2.160249 13 1 0 -0.618011 -1.753814 2.473509 14 6 0 2.458789 0.443405 -1.159139 15 1 0 2.903487 1.425547 -1.060058 16 1 0 2.899593 -0.143108 -1.952487 17 6 0 1.167778 2.071895 0.979562 18 1 0 1.940991 2.613233 0.455905 19 1 0 0.689122 2.658790 1.749373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.569007 0.000000 3 O 1.437450 2.717166 0.000000 4 C 3.101016 2.390493 4.389206 0.000000 5 C 2.784361 1.619855 3.874487 1.465527 0.000000 6 C 3.024530 2.406177 3.625613 2.513775 1.503955 7 C 2.701203 2.900850 3.040748 2.887563 2.497707 8 C 2.159738 2.754468 2.874023 2.409343 2.688845 9 C 2.800863 2.836974 3.946672 1.359699 2.396071 10 H 3.972303 3.109390 5.336585 1.081922 2.211048 11 H 3.580572 2.117510 4.639266 2.200513 1.099028 12 H 2.708468 3.683179 3.071423 3.378563 3.780186 13 H 3.538943 3.752639 4.657278 2.147706 3.412984 14 C 4.102698 3.354565 4.446198 3.678085 2.483745 15 H 4.695664 4.212221 4.747309 4.589086 3.489151 16 H 4.733397 3.686606 5.179391 4.047981 2.757691 17 C 3.613192 4.059601 3.435579 4.205051 3.764053 18 H 4.372867 4.620764 4.064797 4.907808 4.232634 19 H 3.998684 4.762665 3.635990 4.850763 4.627024 6 7 8 9 10 6 C 0.000000 7 C 1.486375 0.000000 8 C 2.493207 1.483688 0.000000 9 C 2.874247 2.497708 1.445382 0.000000 10 H 3.442422 3.952842 3.422612 2.157927 0.000000 11 H 2.222296 3.487851 3.785288 3.377491 2.508880 12 H 3.470945 2.187901 1.092349 2.174869 4.312405 13 H 3.946524 3.433835 2.192016 1.088367 2.542638 14 C 1.336331 2.500963 3.762556 4.184225 4.462299 15 H 2.130930 2.792163 4.232730 4.888996 5.431693 16 H 2.135022 3.498379 4.626416 4.827308 4.635298 17 C 2.487908 1.339518 2.475009 3.681371 5.257647 18 H 2.776067 2.136446 3.477449 4.590831 5.928190 19 H 3.486151 2.132629 2.750244 4.057533 5.897544 11 12 13 14 15 11 H 0.000000 12 H 4.875291 0.000000 13 H 4.314098 2.476868 0.000000 14 C 2.701762 4.658255 5.243148 0.000000 15 H 3.782519 4.961318 5.915690 1.082670 0.000000 16 H 2.523350 5.594939 5.878551 1.080606 1.804750 17 C 4.670690 2.675141 4.478501 2.982068 2.755087 18 H 4.974199 3.753611 5.448883 2.754021 2.152938 19 H 5.604778 2.497168 4.658760 4.061907 3.783808 16 17 18 19 16 H 0.000000 17 C 4.062307 0.000000 18 H 3.783740 1.079409 0.000000 19 H 5.142041 1.079891 1.800642 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): 1.3054745 1.1304344 0.9506135 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 351.1566847349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\exo\TS_IRC.chk" B after Tr= 0.000303 0.000063 0.000113 Rot= 1.000000 0.000041 -0.000037 -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) = -0.830803097534E-02 A.U. after 16 cycles NFock= 15 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=1.35D-02 Max=8.45D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=4.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.72D-04 Max=4.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.55D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.01D-07 Max=5.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=7.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.21D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.79D-09 Max=3.18D-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 16 0.007716298 -0.000896471 0.028888291 2 8 0.029257453 -0.013925504 0.002331007 3 8 0.004442501 0.000428735 -0.001056742 4 6 -0.003132582 0.000289158 0.002840335 5 6 -0.026762596 0.011531634 -0.014100180 6 6 -0.000132584 0.001689636 -0.000714936 7 6 0.000551341 0.000977896 -0.000266760 8 6 -0.016594566 0.003343844 -0.020209062 9 6 -0.000337290 -0.003236719 -0.000826347 10 1 0.002117649 0.000330416 0.000389411 11 1 -0.000656169 0.000282935 -0.000219792 12 1 -0.000676778 -0.000047247 -0.000875557 13 1 0.001696346 0.000731701 0.001112806 14 6 0.001317698 -0.001182655 0.000720333 15 1 0.000598541 -0.000363936 0.000393112 16 1 -0.000223442 -0.000011092 -0.000178287 17 6 0.000639273 0.000059546 0.001460426 18 1 0.000331906 -0.000097897 0.000381515 19 1 -0.000153000 0.000096019 -0.000069575 ------------------------------------------------------------------- Cartesian Forces: Max 0.029257453 RMS 0.008129033 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 = 0.000011146 at pt 19 Maximum DWI gradient std dev = 0.004632058 at pt 71 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 = 0.30503 NET REACTION COORDINATE UP TO THIS POINT = 1.83031 # 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 16 0 -1.553312 0.122577 -0.366852 2 8 0 -0.612761 -0.872126 -1.171130 3 8 0 -1.819268 1.514843 -0.618668 4 6 0 0.418044 -2.049826 0.619439 5 6 0 0.788765 -1.318096 -0.608185 6 6 0 1.466357 0.009360 -0.377743 7 6 0 0.825770 0.808387 0.699068 8 6 0 -0.313351 0.121695 1.362312 9 6 0 -0.165560 -1.307089 1.590752 10 1 0 0.505942 -3.127345 0.645534 11 1 0 1.177473 -1.918768 -1.445058 12 1 0 -0.807291 0.696241 2.150557 13 1 0 -0.600729 -1.746282 2.485551 14 6 0 2.459973 0.442295 -1.158453 15 1 0 2.909958 1.421681 -1.055846 16 1 0 2.897219 -0.143333 -1.954394 17 6 0 1.168322 2.071878 0.980950 18 1 0 1.944721 2.611987 0.460314 19 1 0 0.687374 2.659783 1.748596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.587745 0.000000 3 O 1.439634 2.731024 0.000000 4 C 3.094891 2.378166 4.386951 0.000000 5 C 2.760273 1.574824 3.850648 1.476456 0.000000 6 C 3.021811 2.393577 3.622134 2.516661 1.508103 7 C 2.695654 2.896745 3.038377 2.888246 2.496439 8 C 2.127795 2.737819 2.851829 2.408798 2.677782 9 C 2.793208 2.831461 3.947098 1.354881 2.397119 10 H 3.978372 3.104477 5.343661 1.081412 2.219274 11 H 3.575865 2.091754 4.631745 2.203646 1.101025 12 H 2.687561 3.678481 3.059871 3.374412 3.770359 13 H 3.540657 3.759735 4.664327 2.147653 3.418368 14 C 4.103086 3.342089 4.444506 3.679815 2.488917 15 H 4.699273 4.205281 4.750303 4.589943 3.493743 16 H 4.732677 3.669414 5.174839 4.050388 2.763680 17 C 3.608828 4.058431 3.434350 4.205004 3.763156 18 H 4.372367 4.619671 4.066391 4.908010 4.233613 19 H 3.991643 4.763353 3.632917 4.850563 4.624741 6 7 8 9 10 6 C 0.000000 7 C 1.486040 0.000000 8 C 2.491540 1.486282 0.000000 9 C 2.875963 2.500614 1.454459 0.000000 10 H 3.436337 3.949068 3.426554 2.158167 0.000000 11 H 2.222677 3.486881 3.777218 3.375505 2.506429 12 H 3.468945 2.187758 1.093348 2.176817 4.313871 13 H 3.943803 3.428229 2.198543 1.087625 2.552982 14 C 1.335745 2.501005 3.761432 4.184722 4.451396 15 H 2.130365 2.792793 4.234049 4.889732 5.419190 16 H 2.134598 3.498218 4.623693 4.827318 4.624084 17 C 2.487740 1.339108 2.478710 3.683547 5.251968 18 H 2.775759 2.135890 3.480523 4.592421 5.919824 19 H 3.486098 2.132682 2.755460 4.060602 5.894108 11 12 13 14 15 11 H 0.000000 12 H 4.868882 0.000000 13 H 4.317574 2.474027 0.000000 14 C 2.702141 4.657151 5.237989 0.000000 15 H 3.783066 4.962381 5.907826 1.082687 0.000000 16 H 2.523711 5.592754 5.875219 1.080586 1.804666 17 C 4.670209 2.676454 4.468972 2.983446 2.757642 18 H 4.974621 3.755073 5.438328 2.755623 2.155749 19 H 5.603816 2.500219 4.649272 4.063287 3.786512 16 17 18 19 16 H 0.000000 17 C 4.063556 0.000000 18 H 3.785479 1.079618 0.000000 19 H 5.143249 1.079919 1.800799 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): 1.3073119 1.1346422 0.9526540 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 351.4043637108 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\exo\TS_IRC.chk" B after Tr= 0.000337 0.000076 0.000117 Rot= 1.000000 0.000048 -0.000031 -0.000055 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) = -0.130730975258E-01 A.U. after 15 cycles NFock= 14 Conv=0.96D-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=1.34D-02 Max=8.50D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=4.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=1.02D-07 Max=7.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.00D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.35D-09 Max=4.55D-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 16 0.007584368 -0.001316595 0.030783847 2 8 0.025502813 -0.012365404 -0.000023281 3 8 0.005135235 0.000005610 -0.001351222 4 6 -0.002420671 0.000589870 0.002059334 5 6 -0.023479087 0.010065815 -0.012387344 6 6 -0.000360150 0.001608955 -0.000809394 7 6 0.000213870 0.001030533 -0.000651483 8 6 -0.016825712 0.002939505 -0.020459122 9 6 -0.000639740 -0.002095958 -0.000736549 10 1 0.002160808 0.000422070 0.000388221 11 1 -0.000518969 0.000261788 -0.000170300 12 1 -0.000833870 -0.000003054 -0.001031085 13 1 0.001750850 0.000837914 0.001087289 14 6 0.001472078 -0.001389123 0.000864870 15 1 0.000662922 -0.000416190 0.000430881 16 1 -0.000245658 -0.000026190 -0.000186513 17 6 0.000625826 -0.000101721 0.001788660 18 1 0.000404067 -0.000148014 0.000485617 19 1 -0.000188979 0.000100191 -0.000082426 ------------------------------------------------------------------- Cartesian Forces: Max 0.030783847 RMS 0.007720258 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= -0.0008734437 Current lowest Hessian eigenvalue = 0.0001211781 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010575 at pt 19 Maximum DWI gradient std dev = 0.005027511 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 = 0.30492 NET REACTION COORDINATE UP TO THIS POINT = 2.13524 # 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 16 0 -1.550724 0.122004 -0.355771 2 8 0 -0.596590 -0.880034 -1.172047 3 8 0 -1.815377 1.514665 -0.619737 4 6 0 0.416097 -2.048932 0.621202 5 6 0 0.768821 -1.309504 -0.618866 6 6 0 1.465931 0.010810 -0.378547 7 6 0 0.825732 0.809380 0.698242 8 6 0 -0.329060 0.124339 1.343213 9 6 0 -0.166145 -1.308566 1.589849 10 1 0 0.529906 -3.123448 0.650050 11 1 0 1.172681 -1.916200 -1.446856 12 1 0 -0.817398 0.696543 2.138333 13 1 0 -0.581720 -1.736972 2.498142 14 6 0 2.461421 0.440879 -1.157564 15 1 0 2.917668 1.416913 -1.050878 16 1 0 2.894467 -0.143791 -1.956497 17 6 0 1.168894 2.071665 0.982802 18 1 0 1.949676 2.610026 0.466398 19 1 0 0.685030 2.660871 1.747652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.606474 0.000000 3 O 1.441952 2.743186 0.000000 4 C 3.088013 2.368037 4.383906 0.000000 5 C 2.738380 1.534536 3.828056 1.486249 0.000000 6 C 3.018790 2.382696 3.617559 2.518767 1.512265 7 C 2.689047 2.893977 3.034790 2.888544 2.495532 8 C 2.092610 2.721557 2.827600 2.408249 2.666646 9 C 2.783707 2.827895 3.946247 1.351083 2.398454 10 H 3.984175 3.101925 5.350215 1.080911 2.226572 11 H 3.572349 2.068690 4.624224 2.206105 1.103064 12 H 2.662407 3.673277 3.045034 3.370582 3.760646 13 H 3.541127 3.768933 4.670784 2.148456 3.423803 14 C 4.103884 3.331134 4.442216 3.680559 2.493779 15 H 4.703881 4.200079 4.753647 4.589749 3.498218 16 H 4.732092 3.653066 5.169142 4.051717 2.768847 17 C 3.604065 4.058674 3.432820 4.204376 3.762673 18 H 4.372530 4.620442 4.068799 4.907312 4.234965 19 H 3.983570 4.764997 3.629098 4.850099 4.622911 6 7 8 9 10 6 C 0.000000 7 C 1.485612 0.000000 8 C 2.489847 1.489568 0.000000 9 C 2.877327 2.502894 1.463074 0.000000 10 H 3.428954 3.944233 3.430221 2.159052 0.000000 11 H 2.222757 3.485772 3.768754 3.373907 2.503521 12 H 3.466771 2.187800 1.094580 2.178400 4.315384 13 H 3.939919 3.421180 2.205034 1.086845 2.563878 14 C 1.335225 2.501057 3.760434 4.184846 4.438766 15 H 2.129952 2.793692 4.235996 4.889947 5.404576 16 H 2.134137 3.497976 4.620725 4.827071 4.611246 17 C 2.487695 1.338693 2.483111 3.684671 5.244829 18 H 2.775583 2.135258 3.484262 4.592842 5.909500 19 H 3.486165 2.132856 2.761511 4.062737 5.889578 11 12 13 14 15 11 H 0.000000 12 H 4.862141 0.000000 13 H 4.321233 2.471235 0.000000 14 C 2.701918 4.656066 5.231437 0.000000 15 H 3.783044 4.963941 5.898157 1.082675 0.000000 16 H 2.523037 5.590324 5.870767 1.080584 1.804572 17 C 4.669724 2.677978 4.457199 2.985173 2.760936 18 H 4.975036 3.756791 5.425158 2.757595 2.159317 19 H 5.602880 2.503699 4.637771 4.064998 3.789970 16 17 18 19 16 H 0.000000 17 C 4.065135 0.000000 18 H 3.787684 1.079873 0.000000 19 H 5.144750 1.079945 1.800979 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): 1.3095843 1.1387439 0.9547007 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 351.6541176416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\exo\TS_IRC.chk" B after Tr= 0.000381 0.000091 0.000126 Rot= 1.000000 0.000057 -0.000022 -0.000059 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) = -0.173751129416E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 0.9995 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=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.60D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=5.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.42D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.28D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=9.41D-08 Max=7.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.82D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.05D-09 Max=4.41D-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 16 0.006736942 -0.001841187 0.031057666 2 8 0.019127318 -0.009531650 -0.002774815 3 8 0.005772556 -0.000576614 -0.001647893 4 6 -0.001476624 0.000982999 0.001322077 5 6 -0.017763045 0.007639933 -0.009704531 6 6 -0.000567545 0.001436007 -0.000871495 7 6 -0.000335652 0.001043154 -0.001092659 8 6 -0.015975468 0.002427827 -0.019443833 9 6 -0.000832470 -0.000737966 -0.000827116 10 1 0.002041941 0.000502528 0.000387582 11 1 -0.000328586 0.000204826 -0.000114159 12 1 -0.000942903 0.000049823 -0.001120577 13 1 0.001677344 0.000912034 0.000951573 14 6 0.001597726 -0.001566451 0.000989915 15 1 0.000688812 -0.000449658 0.000444154 16 1 -0.000242788 -0.000047094 -0.000174883 17 6 0.000576587 -0.000335513 0.002111176 18 1 0.000466866 -0.000203329 0.000595124 19 1 -0.000221012 0.000090328 -0.000087304 ------------------------------------------------------------------- Cartesian Forces: Max 0.031057666 RMS 0.006828342 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 = 0.000008965 at pt 33 Maximum DWI gradient std dev = 0.005885196 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 = 0.30468 NET REACTION COORDINATE UP TO THIS POINT = 2.43992 # 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 16 0 -1.548186 0.121072 -0.342861 2 8 0 -0.583368 -0.886693 -1.175414 3 8 0 -1.810247 1.513932 -0.621259 4 6 0 0.414956 -2.047401 0.622508 5 6 0 0.752293 -1.302319 -0.628279 6 6 0 1.465232 0.012287 -0.379553 7 6 0 0.824989 0.810561 0.696745 8 6 0 -0.346167 0.126912 1.322386 9 6 0 -0.166986 -1.308725 1.588587 10 1 0 0.555774 -3.118147 0.655473 11 1 0 1.169661 -1.914084 -1.448232 12 1 0 -0.830288 0.697578 2.123227 13 1 0 -0.561132 -1.725369 2.510856 14 6 0 2.463273 0.439029 -1.156382 15 1 0 2.926865 1.411031 -1.045022 16 1 0 2.891473 -0.144667 -1.958671 17 6 0 1.169498 2.071110 0.985357 18 1 0 1.956346 2.607002 0.475025 19 1 0 0.681851 2.661934 1.746582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.624688 0.000000 3 O 1.444382 2.752330 0.000000 4 C 3.080283 2.361445 4.379678 0.000000 5 C 2.720241 1.502029 3.807615 1.494461 0.000000 6 C 3.015604 2.374515 3.611388 2.519826 1.516026 7 C 2.681070 2.892943 3.029246 2.888180 2.495042 8 C 2.053761 2.706043 2.800913 2.407649 2.656013 9 C 2.771737 2.826869 3.943490 1.348187 2.399919 10 H 3.989469 3.103092 5.355768 1.080469 2.232458 11 H 3.570770 2.050139 4.616820 2.208013 1.104887 12 H 2.632361 3.667686 3.026376 3.367150 3.751657 13 H 3.539396 3.780537 4.675842 2.149956 3.429027 14 C 4.105450 3.322639 4.439004 3.679999 2.497727 15 H 4.709895 4.197413 4.757142 4.588148 3.502101 16 H 4.732022 3.638491 5.161957 4.051669 2.772398 17 C 3.598975 4.060797 3.430823 4.202753 3.762699 18 H 4.373846 4.623851 4.072329 4.905211 4.236722 19 H 3.974269 4.767766 3.624242 4.848981 4.621713 6 7 8 9 10 6 C 0.000000 7 C 1.485116 0.000000 8 C 2.488152 1.493455 0.000000 9 C 2.877983 2.504150 1.471061 0.000000 10 H 3.420235 3.938137 3.433464 2.160345 0.000000 11 H 2.222687 3.484740 3.760282 3.372737 2.500440 12 H 3.464526 2.188048 1.096074 2.179693 4.316854 13 H 3.934472 3.412224 2.211247 1.086059 2.574831 14 C 1.334788 2.501218 3.759609 4.184229 4.424350 15 H 2.129720 2.795032 4.238670 4.889263 5.387691 16 H 2.133638 3.497721 4.617510 4.826204 4.596827 17 C 2.487809 1.338271 2.488119 3.684205 5.235826 18 H 2.775616 2.134556 3.488615 4.591457 5.896736 19 H 3.486369 2.133127 2.768231 4.063450 5.883515 11 12 13 14 15 11 H 0.000000 12 H 4.855501 0.000000 13 H 4.325002 2.468476 0.000000 14 C 2.701065 4.655129 5.223053 0.000000 15 H 3.782424 4.966187 5.886204 1.082638 0.000000 16 H 2.521115 5.587734 5.864791 1.080613 1.804496 17 C 4.669489 2.679642 4.442464 2.987405 2.765227 18 H 4.975741 3.758696 5.408488 2.760175 2.163976 19 H 5.602208 2.507413 4.623587 4.067182 3.794456 16 17 18 19 16 H 0.000000 17 C 4.067206 0.000000 18 H 3.790648 1.080162 0.000000 19 H 5.146682 1.079970 1.801170 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): 1.3124556 1.1426157 0.9567511 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 351.8988912529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\exo\TS_IRC.chk" B after Tr= 0.000431 0.000105 0.000143 Rot= 1.000000 0.000067 -0.000006 -0.000060 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) = -0.210000657588E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-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=8.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=4.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.02D-05 Max=4.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.03D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=8.37D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.64D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.77D-09 Max=3.67D-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 16 0.005014497 -0.002458303 0.029462009 2 8 0.011855951 -0.006113503 -0.005201270 3 8 0.006305008 -0.001213597 -0.001934341 4 6 -0.000421422 0.001402158 0.000767589 5 6 -0.011238378 0.004899861 -0.006808359 6 6 -0.000684901 0.001186537 -0.000898680 7 6 -0.001000861 0.001028372 -0.001543271 8 6 -0.014022343 0.001963267 -0.017112805 9 6 -0.000872813 0.000607656 -0.001076245 10 1 0.001771050 0.000551206 0.000394238 11 1 -0.000135172 0.000127168 -0.000064210 12 1 -0.000957183 0.000103394 -0.001096131 13 1 0.001466996 0.000933044 0.000720289 14 6 0.001698867 -0.001677336 0.001086174 15 1 0.000662532 -0.000452658 0.000422455 16 1 -0.000203741 -0.000073553 -0.000136368 17 6 0.000498699 -0.000620862 0.002401425 18 1 0.000505420 -0.000256391 0.000696237 19 1 -0.000242205 0.000063540 -0.000078738 ------------------------------------------------------------------- Cartesian Forces: Max 0.029462009 RMS 0.005736380 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 = 0.000006617 at pt 33 Maximum DWI gradient std dev = 0.006677485 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 = 0.30430 NET REACTION COORDINATE UP TO THIS POINT = 2.74422 # 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 16 0 -1.546166 0.119562 -0.328182 2 8 0 -0.574155 -0.891435 -1.181614 3 8 0 -1.803407 1.512389 -0.623449 4 6 0 0.415008 -2.044943 0.623444 5 6 0 0.740319 -1.297000 -0.636211 6 6 0 1.464267 0.013732 -0.380832 7 6 0 0.823175 0.811990 0.694289 8 6 0 -0.364001 0.129569 1.300653 9 6 0 -0.167985 -1.307156 1.586654 10 1 0 0.582524 -3.111300 0.662286 11 1 0 1.168675 -1.912728 -1.449287 12 1 0 -0.845408 0.699606 2.105950 13 1 0 -0.540155 -1.711376 2.522600 14 6 0 2.465700 0.436638 -1.154804 15 1 0 2.937431 1.404050 -1.038402 16 1 0 2.888757 -0.146246 -1.960494 17 6 0 1.170127 2.070018 0.988896 18 1 0 1.965093 2.602581 0.487099 19 1 0 0.677674 2.662689 1.745611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.641727 0.000000 3 O 1.446832 2.756987 0.000000 4 C 3.071950 2.359504 4.373868 0.000000 5 C 2.707313 1.479794 3.789904 1.500659 0.000000 6 C 3.012754 2.369756 3.603128 2.519456 1.518991 7 C 2.671831 2.893648 3.020915 2.886812 2.494981 8 C 2.012640 2.692260 2.772409 2.407066 2.646897 9 C 2.757083 2.828622 3.938147 1.346098 2.401301 10 H 3.993847 3.108967 5.359504 1.080133 2.236667 11 H 3.571756 2.037681 4.609415 2.209460 1.106211 12 H 2.598560 3.662386 3.004663 3.364375 3.744385 13 H 3.534311 3.794030 4.678258 2.151835 3.433571 14 C 4.108395 3.317411 4.434507 3.677737 2.500275 15 H 4.717729 4.197737 4.760196 4.584747 3.504957 16 H 4.733249 3.626806 5.153170 4.049843 2.773760 17 C 3.594054 4.064952 3.428193 4.199602 3.763311 18 H 4.377100 4.630392 4.077184 4.901105 4.238941 19 H 3.964036 4.771532 3.618204 4.846653 4.621270 6 7 8 9 10 6 C 0.000000 7 C 1.484621 0.000000 8 C 2.486639 1.497585 0.000000 9 C 2.877497 2.503895 1.477971 0.000000 10 H 3.410482 3.930794 3.436081 2.161632 0.000000 11 H 2.222660 3.484018 3.752632 3.371989 2.497777 12 H 3.462530 2.188513 1.097816 2.180749 4.318120 13 H 3.927292 3.401288 2.216588 1.085311 2.584756 14 C 1.334447 2.501584 3.759091 4.182428 4.408631 15 H 2.129694 2.796933 4.242043 4.887245 5.369014 16 H 2.133096 3.497531 4.614281 4.824276 4.581401 17 C 2.488169 1.337835 2.493206 3.681462 5.224749 18 H 2.776017 2.133804 3.493184 4.587492 5.881379 19 H 3.486755 2.133433 2.774846 4.062029 5.875508 11 12 13 14 15 11 H 0.000000 12 H 4.849798 0.000000 13 H 4.328571 2.465687 0.000000 14 C 2.699725 4.654579 5.212717 0.000000 15 H 3.781315 4.969212 5.871986 1.082574 0.000000 16 H 2.518030 5.585287 5.857064 1.080680 1.804450 17 C 4.669797 2.681086 4.424506 2.990299 2.770706 18 H 4.977137 3.760440 5.387927 2.763650 2.170039 19 H 5.602044 2.510641 4.606437 4.069981 3.800184 16 17 18 19 16 H 0.000000 17 C 4.069940 0.000000 18 H 3.794722 1.080460 0.000000 19 H 5.149196 1.079994 1.801364 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): 1.3160103 1.1460118 0.9587989 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 352.1287757301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\exo\TS_IRC.chk" B after Tr= 0.000472 0.000112 0.000173 Rot= 1.000000 0.000074 0.000017 -0.000055 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) = -0.239198475213E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-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=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=4.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.31D-06 Max=3.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.70D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=7.41D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=3.35D-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 16 0.002464156 -0.003140547 0.025882947 2 8 0.005937737 -0.003041219 -0.006418261 3 8 0.006635851 -0.001775067 -0.002210251 4 6 0.000540577 0.001777569 0.000412190 5 6 -0.006052143 0.002697408 -0.004555331 6 6 -0.000696933 0.000896791 -0.000920619 7 6 -0.001566533 0.001000917 -0.001919829 8 6 -0.011121624 0.001667105 -0.013576497 9 6 -0.000742680 0.001669198 -0.001343908 10 1 0.001404456 0.000551423 0.000393279 11 1 -0.000010684 0.000059237 -0.000040003 12 1 -0.000839734 0.000147659 -0.000927351 13 1 0.001145113 0.000874075 0.000448449 14 6 0.001770098 -0.001696501 0.001151094 15 1 0.000583156 -0.000418611 0.000367135 16 1 -0.000124829 -0.000103492 -0.000070545 17 6 0.000415726 -0.000893181 0.002613421 18 1 0.000500220 -0.000293481 0.000764630 19 1 -0.000241928 0.000020716 -0.000050548 ------------------------------------------------------------------- Cartesian Forces: Max 0.025882947 RMS 0.004664582 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 = 0.000004270 at pt 33 Maximum DWI gradient std dev = 0.006758040 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 = 0.30409 NET REACTION COORDINATE UP TO THIS POINT = 3.04830 # 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 16 0 -1.545471 0.117165 -0.312395 2 8 0 -0.568808 -0.893931 -1.190177 3 8 0 -1.794419 1.509782 -0.626637 4 6 0 0.416549 -2.041244 0.624055 5 6 0 0.732335 -1.293315 -0.643117 6 6 0 1.463051 0.015086 -0.382532 7 6 0 0.820123 0.813736 0.690634 8 6 0 -0.381096 0.132600 1.279947 9 6 0 -0.168910 -1.303642 1.583901 10 1 0 0.608741 -3.102905 0.670556 11 1 0 1.168937 -1.912098 -1.450504 12 1 0 -0.860786 0.702842 2.088686 13 1 0 -0.520659 -1.695713 2.532071 14 6 0 2.468903 0.433620 -1.152700 15 1 0 2.948910 1.396228 -1.031293 16 1 0 2.887295 -0.148898 -1.961213 17 6 0 1.170804 2.068226 0.993700 18 1 0 1.975858 2.596697 0.503200 19 1 0 0.672620 2.662647 1.745309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.657313 0.000000 3 O 1.449174 2.756363 0.000000 4 C 3.063526 2.361926 4.366050 0.000000 5 C 2.699487 1.466886 3.773872 1.504940 0.000000 6 C 3.011070 2.367922 3.592327 2.517316 1.521106 7 C 2.662201 2.895290 3.009238 2.884131 2.495248 8 C 1.972704 2.681513 2.743934 2.406663 2.640291 9 C 2.740356 2.832542 3.929900 1.344665 2.402490 10 H 3.996957 3.119057 5.360482 1.079919 2.239560 11 H 3.575082 2.030811 4.601032 2.210557 1.106972 12 H 2.564566 3.658672 2.982583 3.362549 3.739709 13 H 3.525302 3.807927 4.677082 2.153666 3.437112 14 C 4.113570 3.315341 4.428406 3.673413 2.501529 15 H 4.727820 4.200526 4.761912 4.579219 3.506783 16 H 4.736961 3.618593 5.143029 4.045883 2.773250 17 C 3.590358 4.070620 3.424894 4.194434 3.764490 18 H 4.383268 4.639757 4.083247 4.894543 4.241767 19 H 3.953929 4.775717 3.611302 4.842455 4.621448 6 7 8 9 10 6 C 0.000000 7 C 1.484211 0.000000 8 C 2.485663 1.501387 0.000000 9 C 2.875622 2.501880 1.483308 0.000000 10 H 3.400104 3.922392 3.437968 2.162472 0.000000 11 H 2.222860 3.483721 3.746832 3.371597 2.496145 12 H 3.461235 2.189133 1.099699 2.181623 4.319063 13 H 3.918783 3.389089 2.220366 1.084654 2.592484 14 C 1.334192 2.502167 3.759106 4.179130 4.392206 15 H 2.129841 2.799297 4.245883 4.883579 5.349288 16 H 2.132509 3.497449 4.611587 4.820960 4.565542 17 C 2.488937 1.337375 2.497394 3.675958 5.211615 18 H 2.777086 2.133028 3.497191 4.580458 5.863658 19 H 3.487416 2.133675 2.779931 4.057792 5.865216 11 12 13 14 15 11 H 0.000000 12 H 4.845983 0.000000 13 H 4.331566 2.462792 0.000000 14 C 2.698331 4.654664 5.200873 0.000000 15 H 3.780088 4.972810 5.856243 1.082479 0.000000 16 H 2.514448 5.583480 5.847768 1.080774 1.804428 17 C 4.670879 2.681535 4.403961 2.993999 2.777380 18 H 4.979690 3.761251 5.364113 2.768393 2.177757 19 H 5.602485 2.511987 4.586743 4.073530 3.807209 16 17 18 19 16 H 0.000000 17 C 4.073510 0.000000 18 H 3.800308 1.080733 0.000000 19 H 5.152463 1.080019 1.801559 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): 1.3201886 1.1486568 0.9608845 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 352.3408042348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\exo\TS_IRC.chk" B after Tr= 0.000498 0.000109 0.000225 Rot= 1.000000 0.000071 0.000042 -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) = -0.262008021883E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-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=9.09D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=5.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=4.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=3.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.40D-07 Max=2.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.63D-08 Max=4.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.30D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-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 16 -0.000477450 -0.003767219 0.020693650 2 8 0.002385264 -0.000877527 -0.006124739 3 8 0.006638748 -0.002178309 -0.002491956 4 6 0.001173329 0.002045197 0.000158645 5 6 -0.003167321 0.001474328 -0.003239265 6 6 -0.000657421 0.000652913 -0.000976493 7 6 -0.001783145 0.000967105 -0.002098974 8 6 -0.007741181 0.001534557 -0.009334524 9 6 -0.000452566 0.002222440 -0.001411893 10 1 0.001029708 0.000509341 0.000352084 11 1 0.000011619 0.000024750 -0.000052562 12 1 -0.000605248 0.000173213 -0.000646515 13 1 0.000788608 0.000724091 0.000214996 14 6 0.001800061 -0.001631726 0.001187008 15 1 0.000473017 -0.000356032 0.000298284 16 1 -0.000019590 -0.000132159 0.000009977 17 6 0.000375238 -0.001056531 0.002690039 18 1 0.000437606 -0.000296907 0.000771137 19 1 -0.000209275 -0.000031525 0.000001101 ------------------------------------------------------------------- Cartesian Forces: Max 0.020693650 RMS 0.003645352 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 = 0.000002935 at pt 28 Maximum DWI gradient std dev = 0.007039361 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 = 0.30413 NET REACTION COORDINATE UP TO THIS POINT = 3.35244 # 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 16 0 -1.547085 0.113499 -0.296439 2 8 0 -0.566406 -0.894208 -1.200016 3 8 0 -1.782848 1.505789 -0.631423 4 6 0 0.419594 -2.035938 0.624216 5 6 0 0.726435 -1.290311 -0.649928 6 6 0 1.461501 0.016468 -0.384961 7 6 0 0.816063 0.815901 0.685715 8 6 0 -0.395827 0.136349 1.262563 9 6 0 -0.169333 -1.298305 1.580575 10 1 0 0.633614 -3.092877 0.679502 11 1 0 1.168718 -1.911625 -1.452793 12 1 0 -0.873698 0.707436 2.074242 13 1 0 -0.503880 -1.679867 2.538621 14 6 0 2.473209 0.429845 -1.149865 15 1 0 2.961067 1.387753 -1.023688 16 1 0 2.888373 -0.153096 -1.959865 17 6 0 1.171704 2.065693 1.000089 18 1 0 1.988090 2.589784 0.523372 19 1 0 0.667318 2.661121 1.746788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.671423 0.000000 3 O 1.451300 2.750094 0.000000 4 C 3.055407 2.367185 4.355596 0.000000 5 C 2.695279 1.459771 3.756996 1.507831 0.000000 6 C 3.011451 2.367710 3.578355 2.513241 1.522564 7 C 2.653764 2.896839 2.994184 2.879924 2.495617 8 C 1.938144 2.674965 2.717789 2.406498 2.636750 9 C 2.722971 2.837718 3.919096 1.343712 2.403666 10 H 3.998594 3.131577 5.357755 1.079805 2.241706 11 H 3.579646 2.027236 4.589674 2.211471 1.107357 12 H 2.535023 3.657931 2.963873 3.361739 3.737983 13 H 3.513119 3.820807 4.672616 2.155119 3.439807 14 C 4.122035 3.315854 4.420459 3.666713 2.502017 15 H 4.740891 4.204938 4.761569 4.571251 3.507892 16 H 4.744612 3.614155 5.131955 4.039484 2.771852 17 C 3.589410 4.077071 3.421214 4.186924 3.766110 18 H 4.393351 4.651206 4.090057 4.885453 4.245414 19 H 3.945724 4.779759 3.604718 4.835690 4.621856 6 7 8 9 10 6 C 0.000000 7 C 1.483925 0.000000 8 C 2.485633 1.504401 0.000000 9 C 2.872556 2.498329 1.486830 0.000000 10 H 3.389174 3.913039 3.439128 2.162670 0.000000 11 H 2.223405 3.483818 3.743682 3.371627 2.495671 12 H 3.460964 2.189763 1.101510 2.182392 4.319683 13 H 3.909936 3.377035 2.222305 1.084141 2.597462 14 C 1.333983 2.502904 3.759962 4.174306 4.374958 15 H 2.130046 2.801806 4.249905 4.878166 5.328596 16 H 2.131909 3.497502 4.610183 4.816200 4.548901 17 C 2.490315 1.336896 2.499683 3.667674 5.196456 18 H 2.779266 2.132290 3.499829 4.570491 5.843938 19 H 3.488448 2.133737 2.781946 4.050267 5.852241 11 12 13 14 15 11 H 0.000000 12 H 4.844680 0.000000 13 H 4.333899 2.460006 0.000000 14 C 2.697396 4.655502 5.188339 0.000000 15 H 3.779226 4.976487 5.840051 1.082365 0.000000 16 H 2.511326 5.582805 5.837360 1.080871 1.804419 17 C 4.672869 2.679988 4.382223 2.998702 2.785157 18 H 4.983903 3.760087 5.338638 2.774959 2.187455 19 H 5.603457 2.509748 4.565400 4.078043 3.815533 16 17 18 19 16 H 0.000000 17 C 4.078150 0.000000 18 H 3.807935 1.080933 0.000000 19 H 5.156761 1.080046 1.801742 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): 1.3248298 1.1502510 0.9630649 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 352.5365753593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\exo\TS_IRC.chk" B after Tr= 0.000523 0.000096 0.000305 Rot= 1.000000 0.000052 0.000065 -0.000019 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) = -0.279159363097E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-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=1.29D-02 Max=9.06D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.45D-03 Max=5.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=3.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.16D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.26D-08 Max=4.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.23D-08 Max=9.38D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.83D-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 16 -0.003025495 -0.004093050 0.014819122 2 8 0.000506566 0.000391816 -0.004780544 3 8 0.006189544 -0.002417807 -0.002782504 4 6 0.001360486 0.002133324 -0.000092110 5 6 -0.001940019 0.001050399 -0.002502470 6 6 -0.000614519 0.000555216 -0.001057224 7 6 -0.001559886 0.000923517 -0.001962919 8 6 -0.004552838 0.001418063 -0.005251287 9 6 -0.000032882 0.002206799 -0.001147731 10 1 0.000702122 0.000441946 0.000254169 11 1 -0.000032603 0.000026498 -0.000086343 12 1 -0.000332425 0.000172322 -0.000348454 13 1 0.000490090 0.000509347 0.000069498 14 6 0.001783741 -0.001497638 0.001192761 15 1 0.000365829 -0.000285273 0.000238942 16 1 0.000082763 -0.000152126 0.000084236 17 6 0.000425237 -0.001045696 0.002585278 18 1 0.000323645 -0.000256190 0.000694232 19 1 -0.000139355 -0.000081467 0.000073349 ------------------------------------------------------------------- Cartesian Forces: Max 0.014819122 RMS 0.002717675 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 = 0.000001968 at pt 33 Maximum DWI gradient std dev = 0.008020895 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 = 0.30383 NET REACTION COORDINATE UP TO THIS POINT = 3.65626 # 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 16 0 -1.551726 0.108371 -0.281564 2 8 0 -0.566669 -0.892453 -1.209627 3 8 0 -1.768777 1.500047 -0.638694 4 6 0 0.423727 -2.028883 0.623544 5 6 0 0.720957 -1.286806 -0.657209 6 6 0 1.459466 0.018323 -0.388445 7 6 0 0.811715 0.818577 0.679998 8 6 0 -0.406729 0.140816 1.250534 9 6 0 -0.168500 -1.291788 1.577458 10 1 0 0.656128 -3.081410 0.687101 11 1 0 1.166262 -1.910237 -1.457061 12 1 0 -0.881809 0.713148 2.064910 13 1 0 -0.489699 -1.666058 2.542535 14 6 0 2.479011 0.425251 -1.146052 15 1 0 2.974132 1.378673 -1.015209 16 1 0 2.893162 -0.159220 -1.955569 17 6 0 1.173257 2.062624 1.008219 18 1 0 2.000434 2.583032 0.546153 19 1 0 0.663403 2.657404 1.751759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.683237 0.000000 3 O 1.453071 2.737715 0.000000 4 C 3.047867 2.373368 4.342081 0.000000 5 C 2.693087 1.455562 3.737067 1.509752 0.000000 6 C 3.014434 2.368349 3.560854 2.507574 1.523480 7 C 2.648556 2.897973 2.976959 2.874326 2.495796 8 C 1.912955 2.673129 2.696640 2.406319 2.636146 9 C 2.707346 2.843563 3.907245 1.343129 2.405181 10 H 3.998454 3.143937 5.350481 1.079751 2.243206 11 H 3.583857 2.024885 4.573206 2.212318 1.107577 12 H 2.514057 3.660582 2.952185 3.361651 3.738798 13 H 3.500291 3.831855 4.666957 2.156042 3.442075 14 C 4.134561 3.319119 4.410929 3.657654 2.502171 15 H 4.757656 4.211066 4.759378 4.560867 3.508524 16 H 4.757197 3.614483 5.120644 4.030579 2.770499 17 C 3.592795 4.083952 3.418242 4.177343 3.767878 18 H 4.407596 4.663880 4.096787 4.874603 4.249799 19 H 3.941925 4.783761 3.601283 4.826137 4.622038 6 7 8 9 10 6 C 0.000000 7 C 1.483765 0.000000 8 C 2.486753 1.506479 0.000000 9 C 2.869048 2.493972 1.488619 0.000000 10 H 3.377942 3.903096 3.439457 2.162289 0.000000 11 H 2.224242 3.484129 3.743287 3.372295 2.495859 12 H 3.461691 2.190233 1.102938 2.183160 4.319986 13 H 3.902182 3.366918 2.222824 1.083799 2.599764 14 C 1.333803 2.503805 3.761918 4.168338 4.356607 15 H 2.130164 2.804190 4.253952 4.871285 5.306914 16 H 2.131404 3.497817 4.610683 4.810277 4.530697 17 C 2.492338 1.336448 2.499683 3.657379 5.179925 18 H 2.782778 2.131729 3.500715 4.558738 5.823481 19 H 3.489833 2.133530 2.780220 4.039623 5.836740 11 12 13 14 15 11 H 0.000000 12 H 4.845723 0.000000 13 H 4.335735 2.458150 0.000000 14 C 2.697136 4.657067 5.176146 0.000000 15 H 3.778962 4.979793 5.824608 1.082256 0.000000 16 H 2.509333 5.583519 5.826427 1.080947 1.804424 17 C 4.675604 2.676000 4.361493 3.004474 2.793779 18 H 4.989807 3.756383 5.314233 2.783633 2.199187 19 H 5.604707 2.503173 4.543929 4.083656 3.825015 16 17 18 19 16 H 0.000000 17 C 4.083957 0.000000 18 H 3.817791 1.080995 0.000000 19 H 5.162313 1.080077 1.801851 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): 1.3296316 1.1504060 0.9652584 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 352.7070242557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\exo\TS_IRC.chk" B after Tr= 0.000563 0.000070 0.000398 Rot= 1.000000 0.000011 0.000078 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) = -0.291702805521E-01 A.U. after 14 cycles NFock= 13 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=1.29D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.41D-03 Max=6.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=3.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=3.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.98D-08 Max=4.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=8.83D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.69D-09 Max=2.54D-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 16 -0.004314066 -0.003850246 0.009593431 2 8 -0.000625806 0.000912439 -0.003093855 3 8 0.005241798 -0.002497964 -0.003022567 4 6 0.001177759 0.001972895 -0.000343410 5 6 -0.001457973 0.001040969 -0.001959507 6 6 -0.000558724 0.000628578 -0.001085141 7 6 -0.001064286 0.000865498 -0.001508212 8 6 -0.002228319 0.001173899 -0.002303027 9 6 0.000434985 0.001770431 -0.000666881 10 1 0.000441970 0.000349036 0.000124498 11 1 -0.000082710 0.000052140 -0.000113169 12 1 -0.000124271 0.000140146 -0.000136315 13 1 0.000310105 0.000296462 0.000016647 14 6 0.001703210 -0.001297325 0.001174808 15 1 0.000288027 -0.000226189 0.000200601 16 1 0.000145961 -0.000154242 0.000132332 17 6 0.000556572 -0.000882671 0.002302078 18 1 0.000200717 -0.000181398 0.000539134 19 1 -0.000044949 -0.000112457 0.000148557 ------------------------------------------------------------------- Cartesian Forces: Max 0.009593431 RMS 0.001993869 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 = 0.000001000 at pt 33 Maximum DWI gradient std dev = 0.008719070 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 = 0.30333 NET REACTION COORDINATE UP TO THIS POINT = 3.95959 # 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 16 0 -1.558863 0.102324 -0.268865 2 8 0 -0.570015 -0.889475 -1.217334 3 8 0 -1.753639 1.492525 -0.649097 4 6 0 0.428136 -2.020754 0.621618 5 6 0 0.715072 -1.281922 -0.664815 6 6 0 1.456892 0.021266 -0.392885 7 6 0 0.807986 0.821753 0.674626 8 6 0 -0.413435 0.145363 1.244049 9 6 0 -0.165587 -1.285253 1.575398 10 1 0 0.674729 -3.069657 0.690845 11 1 0 1.160957 -1.906713 -1.463525 12 1 0 -0.885059 0.718862 2.060768 13 1 0 -0.476272 -1.655941 2.545071 14 6 0 2.486359 0.420114 -1.141086 15 1 0 2.988632 1.368996 -1.005294 16 1 0 2.901479 -0.166963 -1.948283 17 6 0 1.175998 2.059498 1.017699 18 1 0 2.011279 2.577795 0.568190 19 1 0 0.663202 2.651527 1.761461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.691472 0.000000 3 O 1.454364 2.719886 0.000000 4 C 3.041148 2.378622 4.326429 0.000000 5 C 2.691411 1.452839 3.713804 1.510997 0.000000 6 C 3.019392 2.370131 3.540869 2.501479 1.523989 7 C 2.647589 2.899431 2.960422 2.868265 2.495634 8 C 1.898096 2.674661 2.682349 2.405769 2.637126 9 C 2.695903 2.849483 3.896965 1.342820 2.407099 10 H 3.996428 3.153368 5.339094 1.079721 2.243978 11 H 3.586204 2.022782 4.551152 2.213109 1.107752 12 H 2.502263 3.664962 2.948958 3.361715 3.740636 13 H 3.490234 3.840826 4.663391 2.156551 3.444206 14 C 4.150371 3.325997 4.401102 3.647086 2.502242 15 H 4.777708 4.220145 4.757233 4.548998 3.508898 16 H 4.773637 3.620439 5.109981 4.019745 2.769620 17 C 3.600728 4.091500 3.417958 4.167090 3.769403 18 H 4.424312 4.676872 4.102951 4.863728 4.254159 19 H 3.944393 4.788814 3.604885 4.815050 4.621853 6 7 8 9 10 6 C 0.000000 7 C 1.483724 0.000000 8 C 2.488588 1.507851 0.000000 9 C 2.865932 2.489721 1.489255 0.000000 10 H 3.367500 3.893725 3.438966 2.161634 0.000000 11 H 2.225074 3.484366 3.744420 3.373571 2.496030 12 H 3.462916 2.190520 1.103794 2.183964 4.320012 13 H 3.896374 3.359591 2.222904 1.083605 2.600298 14 C 1.333674 2.505007 3.764725 4.161775 4.337796 15 H 2.130175 2.806567 4.258037 4.863548 5.285137 16 H 2.131085 3.498560 4.612719 4.803518 4.510991 17 C 2.494601 1.336093 2.498288 3.646675 5.163946 18 H 2.786906 2.131414 3.500393 4.547126 5.804750 19 H 3.491335 2.133130 2.776278 4.027374 5.820506 11 12 13 14 15 11 H 0.000000 12 H 4.847728 0.000000 13 H 4.337308 2.457915 0.000000 14 C 2.697180 4.659139 5.164778 0.000000 15 H 3.778974 4.982860 5.810412 1.082172 0.000000 16 H 2.508214 5.585252 5.815194 1.080995 1.804438 17 C 4.678411 2.670816 4.343657 3.010810 2.802665 18 H 4.996171 3.751293 5.293439 2.793369 2.211846 19 H 5.605876 2.494372 4.524017 4.089973 3.835028 16 17 18 19 16 H 0.000000 17 C 4.090411 0.000000 18 H 3.828679 1.080918 0.000000 19 H 5.168749 1.080111 1.801845 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): 1.3342238 1.1490098 0.9672057 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 352.8374199288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\exo\TS_IRC.chk" B after Tr= 0.000610 0.000035 0.000463 Rot= 1.000000 -0.000042 0.000076 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) = -0.301003958782E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-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=8.64D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=3.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.83D-07 Max=1.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=5.75D-08 Max=4.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=8.44D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.54D-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 16 -0.004171634 -0.003035421 0.005993984 2 8 -0.001327638 0.000830682 -0.001667234 3 8 0.003969872 -0.002393791 -0.003106104 4 6 0.000866354 0.001597935 -0.000530475 5 6 -0.001218272 0.001098648 -0.001508481 6 6 -0.000478136 0.000750468 -0.000990548 7 6 -0.000604393 0.000788670 -0.000941369 8 6 -0.000964523 0.000835904 -0.000819092 9 6 0.000797498 0.001226450 -0.000273234 10 1 0.000263639 0.000241177 0.000015623 11 1 -0.000103760 0.000080623 -0.000119752 12 1 -0.000025204 0.000090404 -0.000036401 13 1 0.000239528 0.000154311 0.000011746 14 6 0.001518396 -0.001053697 0.001156155 15 1 0.000238814 -0.000187911 0.000182650 16 1 0.000152936 -0.000134905 0.000147915 17 6 0.000682548 -0.000667562 0.001928855 18 1 0.000124246 -0.000105964 0.000363186 19 1 0.000039729 -0.000116023 0.000192577 ------------------------------------------------------------------- Cartesian Forces: Max 0.005993984 RMS 0.001484795 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 = 0.000000398 at pt 27 Maximum DWI gradient std dev = 0.008811306 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 = 0.30354 NET REACTION COORDINATE UP TO THIS POINT = 4.26313 # 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 16 0 -1.566951 0.096463 -0.258306 2 8 0 -0.576486 -0.886752 -1.222335 3 8 0 -1.739496 1.483675 -0.662624 4 6 0 0.432339 -2.012693 0.618302 5 6 0 0.708612 -1.275611 -0.672486 6 6 0 1.453805 0.025481 -0.397693 7 6 0 0.805220 0.825367 0.670532 8 6 0 -0.417033 0.149363 1.241161 9 6 0 -0.160347 -1.279532 1.574322 10 1 0 0.689242 -3.058945 0.689919 11 1 0 1.153640 -1.900575 -1.471770 12 1 0 -0.885488 0.723325 2.059924 13 1 0 -0.461293 -1.649058 2.547376 14 6 0 2.494736 0.414884 -1.134805 15 1 0 3.004833 1.358668 -0.993207 16 1 0 2.911638 -0.175303 -1.938851 17 6 0 1.180208 2.056683 1.027913 18 1 0 2.020537 2.574172 0.587225 19 1 0 0.667771 2.644487 1.775305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.696197 0.000000 3 O 1.455197 2.699035 0.000000 4 C 3.035481 2.381894 4.310711 0.000000 5 C 2.689297 1.450869 3.688765 1.511870 0.000000 6 C 3.024803 2.373665 3.520467 2.495956 1.524358 7 C 2.649761 2.902311 2.947245 2.862927 2.495424 8 C 1.890373 2.677269 2.674638 2.404969 2.638119 9 C 2.688944 2.854599 3.890109 1.342675 2.408993 10 H 3.993262 3.158672 5.325743 1.079709 2.244282 11 H 3.586401 2.020740 4.525274 2.213877 1.107919 12 H 2.496305 3.668931 2.952918 3.361657 3.742053 13 H 3.484419 3.847740 4.663895 2.156881 3.446107 14 C 4.167366 3.336813 4.392492 3.635932 2.502350 15 H 4.799422 4.233232 4.757475 4.536603 3.509263 16 H 4.791225 3.631330 5.100393 4.007737 2.769058 17 C 3.611607 4.100414 3.422123 4.157753 3.770669 18 H 4.441175 4.690099 4.109642 4.854140 4.257799 19 H 3.952465 4.796214 3.617446 4.804520 4.621744 6 7 8 9 10 6 C 0.000000 7 C 1.483773 0.000000 8 C 2.490226 1.508808 0.000000 9 C 2.863108 2.485911 1.489505 0.000000 10 H 3.358741 3.886091 3.438161 2.161083 0.000000 11 H 2.225632 3.484482 3.745565 3.375046 2.496075 12 H 3.463980 2.190734 1.104199 2.184737 4.319983 13 H 3.891673 3.354010 2.223168 1.083492 2.600319 14 C 1.333606 2.506432 3.767508 4.154500 4.319365 15 H 2.130191 2.809045 4.261923 4.854963 5.264046 16 H 2.130905 3.499602 4.614968 4.795705 4.490531 17 C 2.496595 1.335843 2.496903 3.636754 5.150237 18 H 2.790533 2.131257 3.499868 4.536700 5.789206 19 H 3.492701 2.132748 2.772680 4.015482 5.805830 11 12 13 14 15 11 H 0.000000 12 H 4.849305 0.000000 13 H 4.338757 2.458812 0.000000 14 C 2.696931 4.661259 5.153292 0.000000 15 H 3.778704 4.985967 5.796221 1.082117 0.000000 16 H 2.507047 5.587118 5.803003 1.081026 1.804437 17 C 4.680706 2.666457 4.328489 3.016759 2.810944 18 H 5.001433 3.746926 5.276111 2.802280 2.223523 19 H 5.606885 2.486862 4.506153 4.096055 3.844457 16 17 18 19 16 H 0.000000 17 C 4.096498 0.000000 18 H 3.838585 1.080811 0.000000 19 H 5.175046 1.080139 1.801792 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): 1.3384468 1.1464625 0.9686740 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 352.9249626157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\exo\TS_IRC.chk" B after Tr= 0.000662 0.000002 0.000486 Rot= 1.000000 -0.000089 0.000065 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) = -0.308111983018E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-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=8.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=6.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=3.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.74D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.82D-08 Max=4.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=8.23D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.96D-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 16 -0.003307637 -0.001986999 0.003865734 2 8 -0.001608133 0.000435691 -0.000732431 3 8 0.002688187 -0.002113414 -0.002967932 4 6 0.000632414 0.001166428 -0.000610256 5 6 -0.001019194 0.001031712 -0.001166380 6 6 -0.000392717 0.000773195 -0.000805085 7 6 -0.000314235 0.000693914 -0.000491819 8 6 -0.000387059 0.000547614 -0.000257320 9 6 0.000956474 0.000794591 -0.000117652 10 1 0.000160895 0.000153420 -0.000043444 11 1 -0.000098137 0.000094475 -0.000111752 12 1 0.000005396 0.000047566 0.000000729 13 1 0.000213253 0.000084633 0.000007461 14 6 0.001230810 -0.000809477 0.001133982 15 1 0.000194223 -0.000164384 0.000174762 16 1 0.000126124 -0.000102880 0.000139942 17 6 0.000736527 -0.000483884 0.001561171 18 1 0.000093014 -0.000059175 0.000232233 19 1 0.000089796 -0.000103025 0.000188057 ------------------------------------------------------------------- Cartesian Forces: Max 0.003865734 RMS 0.001113002 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 = 0.000000221 at pt 26 Maximum DWI gradient std dev = 0.009948012 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 = 0.30404 NET REACTION COORDINATE UP TO THIS POINT = 4.56718 # 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 16 0 -1.574829 0.091679 -0.249234 2 8 0 -0.585465 -0.885523 -1.224815 3 8 0 -1.727779 1.474127 -0.678775 4 6 0 0.436555 -2.005386 0.613785 5 6 0 0.701788 -1.268495 -0.680225 6 6 0 1.450230 0.030554 -0.402330 7 6 0 0.803285 0.829322 0.667853 8 6 0 -0.418735 0.152773 1.239995 9 6 0 -0.153176 -1.274740 1.573460 10 1 0 0.701143 -3.049708 0.685411 11 1 0 1.145491 -1.892312 -1.481354 12 1 0 -0.884665 0.726128 2.060848 13 1 0 -0.444117 -1.644153 2.549503 14 6 0 2.503437 0.409871 -1.127094 15 1 0 3.022158 1.347807 -0.978375 16 1 0 2.922178 -0.183194 -1.928087 17 6 0 1.185867 2.054188 1.038497 18 1 0 2.029367 2.571282 0.603605 19 1 0 0.676395 2.637249 1.791616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.698683 0.000000 3 O 1.455700 2.677870 0.000000 4 C 3.031196 2.383079 4.296750 0.000000 5 C 2.686785 1.449230 3.663983 1.512553 0.000000 6 C 3.029547 2.379019 3.501437 2.490999 1.524768 7 C 2.653412 2.907149 2.938616 2.858843 2.495687 8 C 1.886290 2.679766 2.672312 2.404436 2.638715 9 C 2.685221 2.858096 3.886928 1.342611 2.410415 10 H 3.990228 3.160383 5.312791 1.079697 2.244478 11 H 3.585315 2.018823 4.498080 2.214720 1.108074 12 H 2.493056 3.671855 2.962411 3.361664 3.742837 13 H 3.482033 3.852399 4.668323 2.157099 3.447515 14 C 4.183795 3.350957 4.385980 3.624379 2.502508 15 H 4.820974 4.250110 4.761052 4.523738 3.509707 16 H 4.808032 3.645740 5.092111 3.994973 2.768604 17 C 3.623691 4.111217 3.431447 4.149938 3.772076 18 H 4.457128 4.704250 4.118785 4.845930 4.260818 19 H 3.963964 4.806358 3.638096 4.795713 4.622280 6 7 8 9 10 6 C 0.000000 7 C 1.483867 0.000000 8 C 2.491024 1.509436 0.000000 9 C 2.859799 2.482342 1.489804 0.000000 10 H 3.351467 3.880415 3.437670 2.160788 0.000000 11 H 2.225887 3.484751 3.746320 3.376363 2.496374 12 H 3.464506 2.190949 1.104367 2.185428 4.320134 13 H 3.886710 3.348836 2.223601 1.083407 2.600393 14 C 1.333570 2.507646 3.769390 4.145902 4.301410 15 H 2.130244 2.811101 4.264858 4.844828 5.243418 16 H 2.130787 3.500543 4.616418 4.786450 4.469930 17 C 2.498193 1.335680 2.496142 3.627807 5.139006 18 H 2.793314 2.131156 3.499625 4.527250 5.776366 19 H 3.493863 2.132497 2.770598 4.004927 5.793599 11 12 13 14 15 11 H 0.000000 12 H 4.850253 0.000000 13 H 4.340074 2.459899 0.000000 14 C 2.696213 4.662856 5.140472 0.000000 15 H 3.777993 4.988649 5.780381 1.082086 0.000000 16 H 2.505448 5.588427 5.789227 1.081046 1.804414 17 C 4.682536 2.663840 4.314825 3.021515 2.817572 18 H 5.005193 3.744293 5.260659 2.809227 2.232753 19 H 5.607968 2.482293 4.490027 4.100995 3.852027 16 17 18 19 16 H 0.000000 17 C 4.101375 0.000000 18 H 3.846259 1.080745 0.000000 19 H 5.180215 1.080143 1.801736 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): 1.3423287 1.1432426 0.9695516 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 352.9744725035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\exo\TS_IRC.chk" B after Tr= 0.000715 -0.000020 0.000493 Rot= 1.000000 -0.000126 0.000055 0.000066 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) = -0.313595500895E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-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=1.27D-02 Max=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.28D-03 Max=6.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.60D-05 Max=4.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.66D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.68D-07 Max=1.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.74D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.02D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.73D-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 16 -0.002376095 -0.001052346 0.002576273 2 8 -0.001551895 0.000038729 -0.000201721 3 8 0.001621176 -0.001734703 -0.002607714 4 6 0.000508754 0.000803854 -0.000584379 5 6 -0.000806809 0.000846438 -0.000902259 6 6 -0.000303284 0.000680836 -0.000609680 7 6 -0.000147687 0.000582778 -0.000218111 8 6 -0.000131559 0.000361226 -0.000075260 9 6 0.000923044 0.000506849 -0.000113440 10 1 0.000107897 0.000098464 -0.000060508 11 1 -0.000081383 0.000090921 -0.000095956 12 1 0.000012784 0.000020452 0.000013001 13 1 0.000184153 0.000052443 -0.000004775 14 6 0.000907866 -0.000591227 0.001063876 15 1 0.000142459 -0.000144798 0.000162815 16 1 0.000094191 -0.000069972 0.000120296 17 6 0.000712824 -0.000363925 0.001228939 18 1 0.000078347 -0.000039703 0.000154852 19 1 0.000105217 -0.000086315 0.000153751 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607714 RMS 0.000827498 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 = 0.000000154 at pt 25 Maximum DWI gradient std dev = 0.012702695 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 = 0.30437 NET REACTION COORDINATE UP TO THIS POINT = 4.87154 # 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 16 0 -1.582106 0.088319 -0.241185 2 8 0 -0.596121 -0.886237 -1.225221 3 8 0 -1.719089 1.464399 -0.696760 4 6 0 0.441263 -1.998911 0.608477 5 6 0 0.694942 -1.261229 -0.688041 6 6 0 1.446292 0.035939 -0.406615 7 6 0 0.802008 0.833442 0.666262 8 6 0 -0.419327 0.155834 1.239478 9 6 0 -0.144784 -1.270653 1.572185 10 1 0 0.712226 -3.041646 0.678967 11 1 0 1.137214 -1.882782 -1.491896 12 1 0 -0.883208 0.727559 2.062708 13 1 0 -0.425619 -1.640348 2.550998 14 6 0 2.511998 0.405226 -1.118102 15 1 0 3.039611 1.336780 -0.960893 16 1 0 2.932626 -0.190038 -1.916483 17 6 0 1.192850 2.051750 1.049338 18 1 0 2.038825 2.568239 0.618627 19 1 0 0.687887 2.630089 1.809070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.700074 0.000000 3 O 1.455991 2.658160 0.000000 4 C 3.028609 2.382574 4.285473 0.000000 5 C 2.684382 1.447766 3.640971 1.513106 0.000000 6 C 3.033365 2.385785 3.484870 2.486183 1.525244 7 C 2.657568 2.913721 2.934598 2.855818 2.496647 8 C 1.883872 2.681773 2.674087 2.404517 2.639127 9 C 2.683469 2.859539 3.886780 1.342589 2.411193 10 H 3.988398 3.159667 5.301732 1.079670 2.244749 11 H 3.583883 2.017094 4.471502 2.215717 1.108204 12 H 2.490986 3.673858 2.975953 3.361941 3.743321 13 H 3.481672 3.854554 4.675516 2.157183 3.448299 14 C 4.198941 3.367455 4.381949 3.612325 2.502742 15 H 4.841168 4.269686 4.767733 4.510119 3.510209 16 H 4.823578 3.662593 5.085601 3.981750 2.768347 17 C 3.636055 4.123809 3.445756 4.143319 3.773887 18 H 4.472183 4.719758 4.131662 4.838508 4.263593 19 H 3.977060 4.818728 3.664908 4.788516 4.623631 6 7 8 9 10 6 C 0.000000 7 C 1.483974 0.000000 8 C 2.490889 1.509764 0.000000 9 C 2.855583 2.478775 1.490280 0.000000 10 H 3.344977 3.876149 3.437799 2.160723 0.000000 11 H 2.225950 3.485381 3.746889 3.377398 2.497245 12 H 3.464458 2.191170 1.104429 2.186031 4.320538 13 H 3.880910 3.343491 2.224050 1.083336 2.600543 14 C 1.333536 2.508265 3.770019 4.135784 4.283640 15 H 2.130277 2.812090 4.266206 4.832760 5.222690 16 H 2.130717 3.501088 4.616850 4.775875 4.449518 17 C 2.499505 1.335582 2.495949 3.619529 5.129411 18 H 2.795490 2.131081 3.499666 4.518242 5.764921 19 H 3.494861 2.132363 2.769890 3.995652 5.783278 11 12 13 14 15 11 H 0.000000 12 H 4.850896 0.000000 13 H 4.341223 2.460649 0.000000 14 C 2.695317 4.663570 5.126038 0.000000 15 H 3.777123 4.990173 5.762334 1.082074 0.000000 16 H 2.503828 5.588965 5.774045 1.081054 1.804376 17 C 4.684176 2.662784 4.301861 3.024730 2.821832 18 H 5.007873 3.743227 5.245926 2.814027 2.238961 19 H 5.609303 2.480382 4.475152 4.104356 3.856936 16 17 18 19 16 H 0.000000 17 C 4.104696 0.000000 18 H 3.851461 1.080716 0.000000 19 H 5.183793 1.080119 1.801670 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): 1.3459917 1.1396110 0.9698115 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 352.9917797497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\exo\TS_IRC.chk" B after Tr= 0.000763 -0.000033 0.000501 Rot= 1.000000 -0.000152 0.000050 0.000071 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) = -0.317747538995E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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=1.27D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=4.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.65D-07 Max=1.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=5.65D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=7.68D-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 16 -0.001619584 -0.000396880 0.001680785 2 8 -0.001285441 -0.000199094 0.000070698 3 8 0.000843681 -0.001335107 -0.002070206 4 6 0.000433968 0.000539652 -0.000480309 5 6 -0.000589902 0.000622701 -0.000668052 6 6 -0.000197864 0.000535175 -0.000449657 7 6 -0.000048640 0.000461068 -0.000078233 8 6 -0.000027121 0.000244454 -0.000032910 9 6 0.000758198 0.000325651 -0.000136272 10 1 0.000079460 0.000066602 -0.000053957 11 1 -0.000063341 0.000076285 -0.000074623 12 1 0.000013084 0.000006652 0.000013216 13 1 0.000143366 0.000035935 -0.000016087 14 6 0.000612395 -0.000408291 0.000911792 15 1 0.000089597 -0.000123413 0.000138365 16 1 0.000067140 -0.000042984 0.000095819 17 6 0.000627098 -0.000303161 0.000928909 18 1 0.000065866 -0.000033542 0.000108372 19 1 0.000098040 -0.000071704 0.000112350 ------------------------------------------------------------------- Cartesian Forces: Max 0.002070206 RMS 0.000597657 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 = 0.000000113 at pt 24 Maximum DWI gradient std dev = 0.017028568 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 = 0.30460 NET REACTION COORDINATE UP TO THIS POINT = 5.17614 # 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 16 0 -1.588875 0.086266 -0.234013 2 8 0 -0.607688 -0.888694 -1.223951 3 8 0 -1.713519 1.454774 -0.715700 4 6 0 0.446805 -1.992987 0.602892 5 6 0 0.688363 -1.254146 -0.695814 6 6 0 1.442244 0.041323 -0.410655 7 6 0 0.801279 0.837529 0.665321 8 6 0 -0.419359 0.158797 1.238966 9 6 0 -0.135867 -1.266930 1.570303 10 1 0 0.723836 -3.034169 0.672005 11 1 0 1.129061 -1.872713 -1.502964 12 1 0 -0.881455 0.728213 2.064822 13 1 0 -0.406961 -1.637006 2.551644 14 6 0 2.520299 0.400976 -1.108265 15 1 0 3.056535 1.325928 -0.941527 16 1 0 2.943041 -0.195773 -1.904412 17 6 0 1.201155 2.048943 1.060549 18 1 0 2.049636 2.564342 0.633500 19 1 0 0.701545 2.622681 1.827220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.700956 0.000000 3 O 1.456150 2.640648 0.000000 4 C 3.027821 2.380919 4.277002 0.000000 5 C 2.682495 1.446456 3.620454 1.513563 0.000000 6 C 3.036594 2.393450 3.471273 2.481248 1.525743 7 C 2.661960 2.921366 2.934692 2.853309 2.498108 8 C 1.882205 2.683033 2.678643 2.405204 2.639475 9 C 2.682896 2.858939 3.888762 1.342591 2.411391 10 H 3.988310 3.157637 5.293112 1.079621 2.245143 11 H 3.582599 2.015550 4.446596 2.216882 1.108301 12 H 2.489414 3.674964 2.991911 3.362506 3.743686 13 H 3.482309 3.854268 4.684201 2.157145 3.448522 14 C 4.212917 3.385400 4.380618 3.599790 2.503104 15 H 4.859750 4.290786 4.777135 4.495678 3.510754 16 H 4.838185 3.681147 5.081426 3.968342 2.768471 17 C 3.648596 4.137700 3.464595 4.137112 3.775998 18 H 4.486892 4.736555 4.148833 4.831071 4.266261 19 H 3.991003 4.832545 3.696348 4.782077 4.625544 6 7 8 9 10 6 C 0.000000 7 C 1.484084 0.000000 8 C 2.490103 1.509868 0.000000 9 C 2.850641 2.475072 1.490922 0.000000 10 H 3.338699 3.872478 3.438512 2.160824 0.000000 11 H 2.225927 3.486303 3.747374 3.378163 2.498735 12 H 3.464012 2.191380 1.104448 2.186560 4.321158 13 H 3.874476 3.337871 2.224452 1.083272 2.600732 14 C 1.333496 2.508229 3.769579 4.124542 4.265777 15 H 2.130252 2.811881 4.265980 4.819091 5.201482 16 H 2.130708 3.501197 4.616522 4.764524 4.429366 17 C 2.500620 1.335526 2.496107 3.611439 5.120236 18 H 2.797286 2.131030 3.499882 4.509176 5.753481 19 H 3.495730 2.132305 2.770053 3.987021 5.773644 11 12 13 14 15 11 H 0.000000 12 H 4.851400 0.000000 13 H 4.342208 2.460975 0.000000 14 C 2.694622 4.663420 5.110494 0.000000 15 H 3.776462 4.990307 5.742563 1.082076 0.000000 16 H 2.502760 5.588858 5.758133 1.081050 1.804329 17 C 4.685742 2.662735 4.289012 3.026498 2.823738 18 H 5.009929 3.743174 5.231202 2.816988 2.242370 19 H 5.610834 2.480192 4.460774 4.106204 3.859211 16 17 18 19 16 H 0.000000 17 C 4.106569 0.000000 18 H 3.854530 1.080707 0.000000 19 H 5.185852 1.080079 1.801588 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): 1.3496287 1.1355920 0.9694783 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 352.9824284482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\exo\TS_IRC.chk" B after Tr= 0.000807 -0.000042 0.000514 Rot= 1.000000 -0.000170 0.000049 0.000074 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) = -0.320719120483E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-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=1.27D-02 Max=8.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=6.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=4.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=3.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.64D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.56D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.62D-09 Max=7.31D-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 16 -0.001041019 -0.000031483 0.000979090 2 8 -0.000903427 -0.000261383 0.000172176 3 8 0.000331675 -0.000952729 -0.001423334 4 6 0.000348165 0.000352117 -0.000333474 5 6 -0.000384731 0.000409526 -0.000442203 6 6 -0.000080203 0.000383863 -0.000325017 7 6 0.000011939 0.000345098 -0.000015179 8 6 0.000001690 0.000164074 -0.000037988 9 6 0.000527775 0.000212468 -0.000127309 10 1 0.000058284 0.000047137 -0.000037686 11 1 -0.000046107 0.000056317 -0.000049317 12 1 0.000009770 0.000001889 0.000007117 13 1 0.000097241 0.000026725 -0.000020968 14 6 0.000358072 -0.000261882 0.000683133 15 1 0.000042265 -0.000099863 0.000101240 16 1 0.000043351 -0.000023757 0.000069001 17 6 0.000494917 -0.000276123 0.000652840 18 1 0.000051100 -0.000031821 0.000075662 19 1 0.000079243 -0.000060174 0.000072216 ------------------------------------------------------------------- Cartesian Forces: Max 0.001423334 RMS 0.000399692 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 = 0.000000082 at pt 24 Maximum DWI gradient std dev = 0.024174131 at pt 36 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 = 0.30476 NET REACTION COORDINATE UP TO THIS POINT = 5.48090 # 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 16 0 -1.595408 0.085092 -0.227841 2 8 0 -0.619427 -0.892405 -1.221453 3 8 0 -1.711256 1.445310 -0.734750 4 6 0 0.453260 -1.987143 0.597592 5 6 0 0.682285 -1.247333 -0.703295 6 6 0 1.438373 0.046637 -0.414655 7 6 0 0.801088 0.841466 0.664671 8 6 0 -0.419295 0.161989 1.237948 9 6 0 -0.127001 -1.263061 1.567957 10 1 0 0.736666 -3.026604 0.665699 11 1 0 1.121201 -1.862682 -1.513958 12 1 0 -0.879828 0.728933 2.066383 13 1 0 -0.389049 -1.633342 2.551607 14 6 0 2.528321 0.397075 -1.098264 15 1 0 3.072624 1.315459 -0.921581 16 1 0 2.953387 -0.200702 -1.892380 17 6 0 1.211197 2.045184 1.072631 18 1 0 2.062803 2.558747 0.649602 19 1 0 0.717521 2.614319 1.846480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.701560 0.000000 3 O 1.456218 2.625621 0.000000 4 C 3.028620 2.378661 4.271065 0.000000 5 C 2.681287 1.445308 3.602827 1.513961 0.000000 6 C 3.039771 2.401512 3.461056 2.476157 1.526218 7 C 2.666810 2.929444 2.938517 2.850704 2.499706 8 C 1.880876 2.683366 2.684700 2.406278 2.639715 9 C 2.683025 2.856690 3.891991 1.342612 2.411178 10 H 3.989942 3.155176 5.286927 1.079554 2.245641 11 H 3.581604 2.014145 4.424115 2.218170 1.108366 12 H 2.487982 3.675108 3.008458 3.363263 3.743921 13 H 3.483339 3.852018 4.693237 2.157043 3.448355 14 C 4.226122 3.403858 4.382346 3.586963 2.503583 15 H 4.877048 4.312288 4.789288 4.480640 3.511306 16 H 4.852206 3.700486 5.080193 3.954993 2.768982 17 C 3.661997 4.152522 3.488152 4.130350 3.778139 18 H 4.502376 4.754541 4.171295 4.822702 4.268771 19 H 4.006175 4.847345 3.732062 4.775250 4.627629 6 7 8 9 10 6 C 0.000000 7 C 1.484194 0.000000 8 C 2.489043 1.509858 0.000000 9 C 2.845427 2.471095 1.491680 0.000000 10 H 3.332321 3.868607 3.439599 2.161036 0.000000 11 H 2.225885 3.487308 3.747720 3.378721 2.500697 12 H 3.463400 2.191562 1.104455 2.187056 4.321924 13 H 3.867882 3.331911 2.224821 1.083211 2.600974 14 C 1.333459 2.507739 3.768499 4.112848 4.247725 15 H 2.130178 2.810825 4.264687 4.804598 5.179736 16 H 2.130754 3.501002 4.615786 4.753034 4.409460 17 C 2.501564 1.335499 2.496449 3.602861 5.110167 18 H 2.798795 2.131010 3.500201 4.499426 5.740648 19 H 3.496477 2.132290 2.770665 3.978048 5.763213 11 12 13 14 15 11 H 0.000000 12 H 4.851745 0.000000 13 H 4.343072 2.461026 0.000000 14 C 2.694308 4.662682 5.094625 0.000000 15 H 3.776181 4.989371 5.722031 1.082086 0.000000 16 H 2.502456 5.588342 5.742243 1.081037 1.804276 17 C 4.687213 2.663165 4.275478 3.027187 2.823879 18 H 5.011651 3.743604 5.215632 2.818610 2.243684 19 H 5.612401 2.480839 4.445709 4.106907 3.859496 16 17 18 19 16 H 0.000000 17 C 4.107374 0.000000 18 H 3.856082 1.080710 0.000000 19 H 5.186764 1.080034 1.801497 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): 1.3534604 1.1309961 0.9685950 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 352.9491434382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\exo\TS_IRC.chk" B after Tr= 0.000853 -0.000051 0.000538 Rot= 1.000000 -0.000181 0.000050 0.000081 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) = -0.322587780836E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-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=1.27D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=4.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.47D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=7.10D-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 16 -0.000566597 0.000105540 0.000409920 2 8 -0.000470569 -0.000194080 0.000147770 3 8 0.000028180 -0.000597175 -0.000744256 4 6 0.000219712 0.000207368 -0.000175103 5 6 -0.000201300 0.000217791 -0.000225059 6 6 0.000031696 0.000242355 -0.000215322 7 6 0.000053481 0.000254805 0.000019255 8 6 -0.000000776 0.000104010 -0.000046755 9 6 0.000279416 0.000136735 -0.000079999 10 1 0.000034730 0.000033191 -0.000019653 11 1 -0.000028730 0.000033902 -0.000022490 12 1 0.000004472 0.000002429 -0.000000461 13 1 0.000052146 0.000021090 -0.000019671 14 6 0.000131399 -0.000143142 0.000405624 15 1 0.000002301 -0.000074363 0.000055899 16 1 0.000019817 -0.000010635 0.000040635 17 6 0.000324289 -0.000258074 0.000388097 18 1 0.000031714 -0.000031157 0.000048293 19 1 0.000054619 -0.000050591 0.000033276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744256 RMS 0.000221583 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 = 0.000000060 at pt 46 Maximum DWI gradient std dev = 0.039909145 at pt 73 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 = 0.30467 NET REACTION COORDINATE UP TO THIS POINT = 5.78557 # 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 16 0 -1.601765 0.083891 -0.223456 2 8 0 -0.629679 -0.896545 -1.218734 3 8 0 -1.714201 1.435791 -0.752748 4 6 0 0.459902 -1.980688 0.593794 5 6 0 0.677302 -1.241041 -0.709604 6 6 0 1.435157 0.051851 -0.418693 7 6 0 0.801981 0.845130 0.664335 8 6 0 -0.419646 0.166340 1.235707 9 6 0 -0.119341 -1.257869 1.565750 10 1 0 0.749862 -3.018254 0.662062 11 1 0 1.114592 -1.853926 -1.523061 12 1 0 -0.879235 0.731674 2.065786 13 1 0 -0.373731 -1.627537 2.551560 14 6 0 2.535225 0.393997 -1.090089 15 1 0 3.086465 1.306499 -0.904685 16 1 0 2.962168 -0.204669 -1.882508 17 6 0 1.225077 2.039140 1.087344 18 1 0 2.081645 2.549201 0.670090 19 1 0 0.738094 2.603527 1.868817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.701995 0.000000 3 O 1.456168 2.614024 0.000000 4 C 3.029992 2.376512 4.267579 0.000000 5 C 2.680659 1.444330 3.589788 1.514328 0.000000 6 C 3.043360 2.408955 3.456203 2.471329 1.526612 7 C 2.673135 2.937521 2.947572 2.847321 2.501072 8 C 1.879723 2.682931 2.690972 2.407361 2.639745 9 C 2.683125 2.853831 3.895487 1.342642 2.410843 10 H 3.992192 3.153121 5.283163 1.079481 2.246156 11 H 3.580880 2.012877 4.406551 2.219407 1.108405 12 H 2.486423 3.674431 3.022761 3.364068 3.743956 13 H 3.483930 3.849023 4.700989 2.156967 3.448078 14 C 4.238149 3.420331 4.388252 3.575130 2.503996 15 H 4.892683 4.331484 4.804810 4.466528 3.511707 16 H 4.864690 3.717614 5.082902 3.943052 2.769546 17 C 3.678618 4.168496 3.519847 4.121662 3.780035 18 H 4.521470 4.774107 4.203879 4.812044 4.271027 19 H 4.025060 4.863566 3.774912 4.766351 4.629542 6 7 8 9 10 6 C 0.000000 7 C 1.484301 0.000000 8 C 2.488060 1.509833 0.000000 9 C 2.840747 2.466574 1.492476 0.000000 10 H 3.326139 3.863735 3.440706 2.161278 0.000000 11 H 2.225843 3.488170 3.747821 3.379147 2.502689 12 H 3.462831 2.191672 1.104471 2.187637 4.322772 13 H 3.861971 3.325358 2.225214 1.083139 2.601299 14 C 1.333412 2.507121 3.767283 4.102300 4.230958 15 H 2.130059 2.809546 4.263104 4.791266 5.159253 16 H 2.130803 3.500699 4.614930 4.742933 4.391514 17 C 2.502318 1.335517 2.496899 3.592576 5.097443 18 H 2.800027 2.131064 3.500630 4.487798 5.724532 19 H 3.497091 2.132327 2.771474 3.967042 5.749853 11 12 13 14 15 11 H 0.000000 12 H 4.851855 0.000000 13 H 4.343835 2.461176 0.000000 14 C 2.694220 4.661771 5.080378 0.000000 15 H 3.776104 4.988075 5.703259 1.082082 0.000000 16 H 2.502557 5.587677 5.728328 1.081022 1.804222 17 C 4.688537 2.663633 4.259652 3.027242 2.823067 18 H 5.013246 3.744086 5.197495 2.819374 2.243632 19 H 5.613864 2.481608 4.427663 4.106924 3.858684 16 17 18 19 16 H 0.000000 17 C 4.107576 0.000000 18 H 3.856796 1.080728 0.000000 19 H 5.186994 1.079993 1.801396 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): 1.3576219 1.1251777 0.9672285 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 352.8827284746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\exo\TS_IRC.chk" B after Tr= 0.000900 -0.000048 0.000588 Rot= 1.000000 -0.000182 0.000045 0.000106 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) = -0.323429583298E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-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=1.27D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=4.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.49D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.35D-09 Max=6.95D-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 16 -0.000146279 0.000099539 0.000005534 2 8 -0.000066380 -0.000058974 0.000045819 3 8 -0.000087407 -0.000266347 -0.000147724 4 6 0.000052042 0.000073500 -0.000035010 5 6 -0.000049279 0.000051015 -0.000033601 6 6 0.000091815 0.000109684 -0.000090894 7 6 0.000095413 0.000227381 0.000066914 8 6 -0.000001048 0.000053573 -0.000031261 9 6 0.000049689 0.000065079 -0.000012914 10 1 0.000006658 0.000019092 -0.000004840 11 1 -0.000009916 0.000010537 0.000000084 12 1 -0.000000413 0.000004384 -0.000004247 13 1 0.000012157 0.000014260 -0.000013303 14 6 -0.000051677 -0.000032120 0.000111284 15 1 -0.000023621 -0.000040558 0.000010250 16 1 -0.000001644 -0.000000298 0.000010983 17 6 0.000103715 -0.000251644 0.000108789 18 1 0.000000069 -0.000034328 0.000021645 19 1 0.000026105 -0.000043774 -0.000007507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266347 RMS 0.000080773 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 = 0.000000067 at pt 15 Maximum DWI gradient std dev = 0.103648120 at pt 149 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 = 0.30110 NET REACTION COORDINATE UP TO THIS POINT = 6.08667 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001286 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.009535 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00046 0.30506 3 -0.00198 0.61009 4 -0.00469 0.91515 5 -0.00846 1.22022 6 -0.01298 1.52529 7 -0.01784 1.83031 8 -0.02261 2.13524 9 -0.02691 2.43992 10 -0.03053 2.74422 11 -0.03345 3.04830 12 -0.03573 3.35244 13 -0.03745 3.65626 14 -0.03870 3.95959 15 -0.03963 4.26313 16 -0.04035 4.56718 17 -0.04089 4.87154 18 -0.04131 5.17614 19 -0.04161 5.48090 20 -0.04179 5.78557 21 -0.04188 6.08667 -------------------------------------------------------------------------- Total number of points: 20 Total number of gradient calculations: 21 Total number of Hessian calculations: 21 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 16 0 -1.601765 0.083891 -0.223456 2 8 0 -0.629679 -0.896545 -1.218734 3 8 0 -1.714201 1.435791 -0.752748 4 6 0 0.459902 -1.980688 0.593794 5 6 0 0.677302 -1.241041 -0.709604 6 6 0 1.435157 0.051851 -0.418693 7 6 0 0.801981 0.845130 0.664335 8 6 0 -0.419646 0.166340 1.235707 9 6 0 -0.119341 -1.257869 1.565750 10 1 0 0.749862 -3.018254 0.662062 11 1 0 1.114592 -1.853926 -1.523061 12 1 0 -0.879235 0.731674 2.065786 13 1 0 -0.373731 -1.627537 2.551560 14 6 0 2.535225 0.393997 -1.090089 15 1 0 3.086465 1.306499 -0.904685 16 1 0 2.962168 -0.204669 -1.882508 17 6 0 1.225077 2.039140 1.087344 18 1 0 2.081645 2.549201 0.670090 19 1 0 0.738094 2.603527 1.868817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.701995 0.000000 3 O 1.456168 2.614024 0.000000 4 C 3.029992 2.376512 4.267579 0.000000 5 C 2.680659 1.444330 3.589788 1.514328 0.000000 6 C 3.043360 2.408955 3.456203 2.471329 1.526612 7 C 2.673135 2.937521 2.947572 2.847321 2.501072 8 C 1.879723 2.682931 2.690972 2.407361 2.639745 9 C 2.683125 2.853831 3.895487 1.342642 2.410843 10 H 3.992192 3.153121 5.283163 1.079481 2.246156 11 H 3.580880 2.012877 4.406551 2.219407 1.108405 12 H 2.486423 3.674431 3.022761 3.364068 3.743956 13 H 3.483930 3.849023 4.700989 2.156967 3.448078 14 C 4.238149 3.420331 4.388252 3.575130 2.503996 15 H 4.892683 4.331484 4.804810 4.466528 3.511707 16 H 4.864690 3.717614 5.082902 3.943052 2.769546 17 C 3.678618 4.168496 3.519847 4.121662 3.780035 18 H 4.521470 4.774107 4.203879 4.812044 4.271027 19 H 4.025060 4.863566 3.774912 4.766351 4.629542 6 7 8 9 10 6 C 0.000000 7 C 1.484301 0.000000 8 C 2.488060 1.509833 0.000000 9 C 2.840747 2.466574 1.492476 0.000000 10 H 3.326139 3.863735 3.440706 2.161278 0.000000 11 H 2.225843 3.488170 3.747821 3.379147 2.502689 12 H 3.462831 2.191672 1.104471 2.187637 4.322772 13 H 3.861971 3.325358 2.225214 1.083139 2.601299 14 C 1.333412 2.507121 3.767283 4.102300 4.230958 15 H 2.130059 2.809546 4.263104 4.791266 5.159253 16 H 2.130803 3.500699 4.614930 4.742933 4.391514 17 C 2.502318 1.335517 2.496899 3.592576 5.097443 18 H 2.800027 2.131064 3.500630 4.487798 5.724532 19 H 3.497091 2.132327 2.771474 3.967042 5.749853 11 12 13 14 15 11 H 0.000000 12 H 4.851855 0.000000 13 H 4.343835 2.461176 0.000000 14 C 2.694220 4.661771 5.080378 0.000000 15 H 3.776104 4.988075 5.703259 1.082082 0.000000 16 H 2.502557 5.587677 5.728328 1.081022 1.804222 17 C 4.688537 2.663633 4.259652 3.027242 2.823067 18 H 5.013246 3.744086 5.197495 2.819374 2.243632 19 H 5.613864 2.481608 4.427663 4.106924 3.858684 16 17 18 19 16 H 0.000000 17 C 4.107576 0.000000 18 H 3.856796 1.080728 0.000000 19 H 5.186994 1.079993 1.801396 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): 1.3576219 1.1251777 0.9672285 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17309 -1.11249 -1.03866 -1.01193 -0.98365 Alpha occ. eigenvalues -- -0.90293 -0.86563 -0.79889 -0.78177 -0.71125 Alpha occ. eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59757 -0.55686 Alpha occ. eigenvalues -- -0.54788 -0.52791 -0.51899 -0.50475 -0.49408 Alpha occ. eigenvalues -- -0.47268 -0.46696 -0.45283 -0.43321 -0.40932 Alpha occ. eigenvalues -- -0.39734 -0.38783 -0.35994 -0.32181 Alpha virt. eigenvalues -- -0.00907 -0.00155 0.01774 0.03463 0.04152 Alpha virt. eigenvalues -- 0.06344 0.11392 0.11639 0.12711 0.13555 Alpha virt. eigenvalues -- 0.13611 0.14838 0.18335 0.18890 0.20156 Alpha virt. eigenvalues -- 0.20272 0.20393 0.20427 0.20697 0.20976 Alpha virt. eigenvalues -- 0.21186 0.21356 0.22128 0.22396 0.22813 Alpha virt. eigenvalues -- 0.23213 0.23523 0.26752 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17309 -1.11249 -1.03866 -1.01193 -0.98365 1 1 S 1S 0.52364 0.27503 0.07018 0.03552 0.07389 2 1PX 0.14595 -0.07306 0.05910 0.00698 0.10338 3 1PY 0.14696 0.26461 -0.11381 -0.00931 -0.13394 4 1PZ -0.05746 -0.10072 -0.10509 0.10327 0.01279 5 1D 0 -0.01491 -0.01652 -0.00268 0.00807 0.01246 6 1D+1 0.00672 0.00136 -0.01885 0.01451 -0.00628 7 1D-1 -0.02276 -0.03451 0.01376 -0.00207 0.03077 8 1D+2 -0.03472 -0.05254 0.00171 0.00510 0.02154 9 1D-2 -0.02228 -0.00611 -0.01640 0.00256 -0.00420 10 2 O 1S 0.30020 -0.21736 0.60764 -0.26349 0.34155 11 1PX 0.02977 -0.13637 0.06787 -0.07483 -0.08352 12 1PY 0.07599 0.05543 0.00758 -0.01337 0.05797 13 1PZ 0.12992 -0.07163 0.09980 -0.00236 0.04072 14 3 O 1S 0.39600 0.50358 -0.05788 -0.05224 -0.24435 15 1PX 0.04681 0.01210 0.00383 -0.00165 0.01696 16 1PY -0.21416 -0.20610 -0.00224 0.01266 0.04235 17 1PZ 0.08674 0.08150 -0.02623 0.01241 -0.01898 18 4 C 1S 0.17454 -0.27817 0.00421 0.27864 -0.29859 19 1PX -0.02939 0.02533 -0.01370 -0.07385 -0.02047 20 1PY 0.08734 -0.09990 -0.01642 0.05701 -0.02776 21 1PZ -0.01294 0.02253 -0.06272 0.13591 0.02169 22 5 C 1S 0.22306 -0.33491 0.13693 -0.14068 -0.26820 23 1PX -0.07197 0.05149 -0.18664 -0.01752 -0.13717 24 1PY 0.06151 -0.03603 -0.01636 -0.10769 0.03672 25 1PZ 0.04765 -0.05246 -0.07966 0.12198 -0.06966 26 6 C 1S 0.17640 -0.24558 -0.24824 -0.37128 -0.21099 27 1PX -0.07221 0.04680 -0.05384 -0.10253 -0.08247 28 1PY -0.02127 0.04851 -0.10305 -0.04749 0.11923 29 1PZ 0.03064 -0.01586 -0.06192 0.08778 0.11282 30 7 C 1S 0.20811 -0.17407 -0.39796 -0.10848 0.30671 31 1PX -0.05708 -0.00959 -0.03559 -0.12674 -0.03868 32 1PY -0.05953 0.06299 -0.04833 -0.05782 0.13876 33 1PZ -0.01904 0.02159 -0.01529 0.09778 0.10469 34 8 C 1S 0.28140 -0.14103 -0.20694 0.26595 0.20109 35 1PX 0.00672 -0.08515 -0.08487 -0.00797 0.03492 36 1PY -0.02496 0.07441 -0.04822 -0.12073 0.10119 37 1PZ -0.09774 -0.00042 -0.00625 0.03995 -0.01329 38 9 C 1S 0.19181 -0.24153 -0.09590 0.42687 -0.11564 39 1PX 0.00756 -0.03722 -0.01194 0.01251 -0.05849 40 1PY 0.04696 -0.00674 -0.05353 0.00244 0.11347 41 1PZ -0.08153 0.09094 -0.00662 -0.06169 0.06227 42 10 H 1S 0.04177 -0.08243 0.00555 0.09626 -0.12673 43 11 H 1S 0.05763 -0.11253 0.05399 -0.08255 -0.13249 44 12 H 1S 0.08824 -0.03145 -0.09492 0.10493 0.10553 45 13 H 1S 0.04954 -0.06917 -0.03800 0.16714 -0.03782 46 14 C 1S 0.04764 -0.10521 -0.19957 -0.38179 -0.23704 47 1PX -0.03543 0.05378 0.05805 0.10349 0.05518 48 1PY -0.01054 0.02410 -0.00550 0.02692 0.06227 49 1PZ 0.01877 -0.03005 -0.06085 -0.05851 -0.01254 50 15 H 1S 0.01416 -0.03205 -0.08987 -0.14786 -0.06663 51 16 H 1S 0.01486 -0.03807 -0.05941 -0.14490 -0.11210 52 17 C 1S 0.06571 -0.06144 -0.30825 -0.13084 0.34951 53 1PX -0.02371 0.00669 0.03339 -0.02048 -0.05713 54 1PY -0.04430 0.04102 0.11313 0.03331 -0.08803 55 1PZ -0.01493 0.01468 0.04230 0.04567 -0.01290 56 18 H 1S 0.01792 -0.02247 -0.11703 -0.07443 0.11920 57 19 H 1S 0.02311 -0.01703 -0.10989 -0.03152 0.14801 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.86563 -0.79889 -0.78177 -0.71125 1 1 S 1S -0.21734 -0.00731 0.33795 0.32133 -0.14077 2 1PX -0.09797 -0.03791 0.07822 0.03389 0.01794 3 1PY 0.12317 -0.05642 -0.13386 -0.03897 0.03156 4 1PZ -0.06542 -0.14832 -0.07660 0.14291 0.01893 5 1D 0 -0.01978 -0.00396 0.00231 0.01194 -0.00227 6 1D+1 -0.00134 -0.02277 -0.01971 0.01373 0.00832 7 1D-1 -0.02455 0.00554 0.02791 0.00942 0.00907 8 1D+2 -0.02000 -0.01600 0.01248 0.00900 -0.00123 9 1D-2 0.00583 -0.01435 -0.01091 0.00326 0.00774 10 2 O 1S -0.03296 0.24655 -0.16074 -0.17593 0.11018 11 1PX 0.18137 -0.17118 -0.27494 -0.00608 -0.03989 12 1PY -0.12201 0.03558 0.18559 -0.02291 -0.10577 13 1PZ -0.03169 -0.01271 0.13985 0.08208 -0.03405 14 3 O 1S 0.26461 0.07049 -0.32554 -0.28459 0.10182 15 1PX -0.01837 -0.01457 0.03381 0.01686 0.00609 16 1PY 0.00584 -0.01735 -0.10576 -0.08463 0.07541 17 1PZ -0.00460 -0.03636 0.00233 0.07509 -0.00583 18 4 C 1S 0.24430 0.25830 0.20502 0.09707 0.25348 19 1PX 0.04884 -0.08507 0.04251 0.04655 0.06381 20 1PY -0.02930 -0.05340 -0.03455 -0.07021 -0.16355 21 1PZ -0.11689 0.22119 -0.02379 -0.17786 -0.08641 22 5 C 1S 0.29189 -0.27858 -0.07672 0.18796 -0.12187 23 1PX -0.03993 -0.07786 0.09428 0.04819 -0.12513 24 1PY -0.11831 -0.06820 0.01731 -0.18911 -0.20843 25 1PZ 0.01651 0.03654 0.23012 -0.01685 0.08418 26 6 C 1S -0.13216 -0.09613 0.13743 -0.23198 -0.18931 27 1PX -0.14950 0.19932 -0.08672 0.12404 0.06408 28 1PY -0.07404 0.14202 0.03919 -0.11994 0.14888 29 1PZ 0.08707 -0.04982 0.13368 -0.17891 0.08558 30 7 C 1S 0.13953 -0.08591 0.09968 -0.23476 0.21488 31 1PX 0.07729 0.15232 0.08659 -0.08624 -0.15147 32 1PY 0.17372 0.18297 -0.04880 0.18633 -0.04738 33 1PZ 0.05916 0.02531 -0.15205 0.14707 0.08737 34 8 C 1S -0.25260 -0.25438 -0.25930 0.11553 0.14289 35 1PX 0.08588 -0.01100 0.00360 -0.21808 0.12418 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38 39 40 V V V V V Eigenvalues -- 0.11392 0.11639 0.12711 0.13555 0.13611 1 1 S 1S -0.00350 0.05714 0.00872 0.02112 0.01510 2 1PX -0.00568 0.01815 -0.00705 0.03264 0.04185 3 1PY -0.02468 -0.09604 0.00703 0.03650 -0.07234 4 1PZ 0.02266 -0.21419 -0.02837 -0.06518 -0.05100 5 1D 0 -0.04440 -0.07921 0.01060 0.02619 -0.01366 6 1D+1 0.01576 0.14661 0.05030 0.03249 0.04524 7 1D-1 0.02643 -0.10620 -0.03019 -0.00807 -0.04357 8 1D+2 -0.02207 0.07462 0.02964 0.00767 -0.01429 9 1D-2 0.02378 0.09235 0.02466 -0.01657 0.06890 10 2 O 1S 0.00123 0.11375 0.02591 0.01762 0.03231 11 1PX -0.03374 0.44177 0.00241 0.05278 0.15756 12 1PY -0.05394 -0.12874 -0.03017 -0.09562 -0.01880 13 1PZ 0.02019 0.14501 -0.04730 0.05963 0.01953 14 3 O 1S 0.00712 -0.00610 -0.00447 -0.01730 0.00851 15 1PX -0.00236 -0.01281 0.00172 -0.00785 -0.02512 16 1PY -0.01866 0.05766 0.01507 0.04242 0.00005 17 1PZ -0.01377 0.07925 0.01833 0.00610 0.02675 18 4 C 1S 0.08417 0.01379 -0.18230 0.15601 -0.04018 19 1PX -0.00343 -0.08220 -0.12557 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0.02486 -0.01697 0.01471 22 5 C 1S -0.09272 -0.01511 0.03757 0.01979 0.07631 23 1PX -0.03155 -0.03223 0.00632 -0.02427 -0.07028 24 1PY -0.07981 0.00604 -0.00034 0.02440 -0.03339 25 1PZ 0.02496 0.04338 0.00748 -0.00236 -0.08121 26 6 C 1S 0.04227 -0.01934 0.13313 -0.01753 0.03185 27 1PX -0.02637 0.11923 0.09581 0.01315 -0.00016 28 1PY -0.14639 -0.06405 0.12612 -0.00575 -0.00844 29 1PZ -0.09446 -0.14831 0.00550 -0.00952 0.01266 30 7 C 1S 0.15850 0.09400 0.00433 0.00584 0.03240 31 1PX -0.00169 0.12754 -0.12258 0.02959 -0.02314 32 1PY 0.07440 0.03014 0.06857 -0.01115 0.03681 33 1PZ 0.05262 -0.09665 0.15197 -0.01598 0.03780 34 8 C 1S 0.03760 0.06941 -0.06516 0.07690 -0.06181 35 1PX -0.07363 0.01177 -0.03690 -0.07585 0.01199 36 1PY -0.05338 0.01192 -0.04869 0.08463 -0.01234 37 1PZ 0.03741 0.02589 -0.03124 0.03482 0.09687 38 9 C 1S -0.00303 0.00044 -0.01580 0.03758 -0.01630 39 1PX 0.03426 0.01278 0.00485 0.01483 -0.00266 40 1PY -0.08528 -0.03944 0.02894 -0.00342 0.01378 41 1PZ 0.00037 -0.01414 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0.00000 0.83919 Gross orbital populations: 1 1 1 S 1S 1.85390 2 1PX 0.99802 3 1PY 0.80247 4 1PZ 0.80451 5 1D 0 0.04956 6 1D+1 0.05344 7 1D-1 0.07312 8 1D+2 0.07030 9 1D-2 0.11757 10 2 O 1S 1.88040 11 1PX 1.36720 12 1PY 1.71253 13 1PZ 1.61230 14 3 O 1S 1.88315 15 1PX 1.71652 16 1PY 1.39314 17 1PZ 1.66003 18 4 C 1S 1.12905 19 1PX 1.03662 20 1PY 1.07576 21 1PZ 1.00906 22 5 C 1S 1.10024 23 1PX 0.80922 24 1PY 0.95995 25 1PZ 0.97414 26 6 C 1S 1.10897 27 1PX 0.97992 28 1PY 0.97832 29 1PZ 0.97858 30 7 C 1S 1.08589 31 1PX 0.93098 32 1PY 0.95030 33 1PZ 0.94754 34 8 C 1S 1.13416 35 1PX 1.09516 36 1PY 1.04216 37 1PZ 1.14225 38 9 C 1S 1.10952 39 1PX 0.98879 40 1PY 0.95484 41 1PZ 1.04237 42 10 H 1S 0.83579 43 11 H 1S 0.85104 44 12 H 1S 0.82106 45 13 H 1S 0.85036 46 14 C 1S 1.12109 47 1PX 1.02869 48 1PY 1.11186 49 1PZ 1.05136 50 15 H 1S 0.83925 51 16 H 1S 0.84309 52 17 C 1S 1.12049 53 1PX 1.10763 54 1PY 1.03564 55 1PZ 1.09418 56 18 H 1S 0.83733 57 19 H 1S 0.83919 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.822886 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.572438 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.652837 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250491 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843554 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.045773 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 3.914710 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.413735 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.095522 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.835789 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851042 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821063 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850358 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.313004 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839248 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843089 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.357938 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837329 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.839194 Mulliken charges: 1 1 S 1.177114 2 O -0.572438 3 O -0.652837 4 C -0.250491 5 C 0.156446 6 C -0.045773 7 C 0.085290 8 C -0.413735 9 C -0.095522 10 H 0.164211 11 H 0.148958 12 H 0.178937 13 H 0.149642 14 C -0.313004 15 H 0.160752 16 H 0.156911 17 C -0.357938 18 H 0.162671 19 H 0.160806 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.177114 2 O -0.572438 3 O -0.652837 4 C -0.086280 5 C 0.305404 6 C -0.045773 7 C 0.085290 8 C -0.234798 9 C 0.054120 14 C 0.004659 17 C -0.034461 APT charges: 1 1 S 1.177114 2 O -0.572438 3 O -0.652837 4 C -0.250491 5 C 0.156446 6 C -0.045773 7 C 0.085290 8 C -0.413735 9 C -0.095522 10 H 0.164211 11 H 0.148958 12 H 0.178937 13 H 0.149642 14 C -0.313004 15 H 0.160752 16 H 0.156911 17 C -0.357938 18 H 0.162671 19 H 0.160806 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.177114 2 O -0.572438 3 O -0.652837 4 C -0.086280 5 C 0.305404 6 C -0.045773 7 C 0.085290 8 C -0.234798 9 C 0.054120 14 C 0.004659 17 C -0.034461 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1059 Y= -1.5586 Z= 3.1227 Tot= 3.6610 N-N= 3.528827284746D+02 E-N=-6.338402059123D+02 KE=-3.453725321772D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173094 -0.999078 2 O -1.112491 -0.981184 3 O -1.038663 -0.956226 4 O -1.011927 -1.000544 5 O -0.983654 -0.946553 6 O -0.902933 -0.878586 7 O -0.865635 -0.847375 8 O -0.798892 -0.727834 9 O -0.781767 -0.749976 10 O -0.711253 -0.715707 11 O -0.645824 -0.621755 12 O -0.637418 -0.551200 13 O -0.612839 -0.594909 14 O -0.597573 -0.545199 15 O -0.556855 -0.514593 16 O -0.547884 -0.456042 17 O -0.527908 -0.491693 18 O -0.518986 -0.510551 19 O -0.504747 -0.471614 20 O -0.494080 -0.420168 21 O -0.472679 -0.400288 22 O -0.466960 -0.399069 23 O -0.452832 -0.421820 24 O -0.433211 -0.421770 25 O -0.409317 -0.345898 26 O -0.397337 -0.289718 27 O -0.387827 -0.366195 28 O -0.359942 -0.363842 29 O -0.321811 -0.279242 30 V -0.009072 -0.213041 31 V -0.001551 -0.249590 32 V 0.017742 -0.190481 33 V 0.034635 -0.195790 34 V 0.041524 -0.142037 35 V 0.063436 -0.236780 36 V 0.113919 -0.216595 37 V 0.116393 -0.147275 38 V 0.127109 -0.230150 39 V 0.135546 -0.201910 40 V 0.136105 -0.215292 41 V 0.148376 -0.241373 42 V 0.183347 -0.238106 43 V 0.188897 -0.256780 44 V 0.201563 -0.211830 45 V 0.202719 -0.185708 46 V 0.203933 -0.171166 47 V 0.204266 -0.195809 48 V 0.206967 -0.171007 49 V 0.209755 -0.162867 50 V 0.211860 -0.216256 51 V 0.213563 -0.224540 52 V 0.221276 -0.246531 53 V 0.223958 -0.241739 54 V 0.228132 -0.129269 55 V 0.232126 -0.121850 56 V 0.235230 -0.247622 57 V 0.267517 -0.036190 Total kinetic energy from orbitals=-3.453725321772D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 64.979 -8.765 86.541 -12.502 11.316 66.953 This type of calculation cannot be archived. THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669 Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 21:34:01 2018.